REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1w7j_1_A DATA FIRST_RESID 2 DATA SEQUENCE AASELYTKYA RVWIPDPEEV WKSAELLKDY KPGDKVLQLR LEEGKDLEYC DATA SEQUENCE LDPKTKELPP LRNPDILVGE NDLTALSYLH EPAVLHNLKV RFIDSKLIYT DATA SEQUENCE YCGIVLVAIN PYEQLPIYGE DIINAYSGQN MGDMDPHIFA VAEEAYKQMA DATA SEQUENCE RDERNQSIIV SGESGAGKTV SAKYAMRYFA TVSGSASEAN VEEKVLASNP DATA SEQUENCE IMESIGNAKT TRNDNSSRFG KYIEIGFDKR YRIIGANMRT YLLEKSRVVF DATA SEQUENCE QAEEERNYHI FYQLCASAAL PEFKTLRLGN ANYFHYTKQG GSPVIDGIDD DATA SEQUENCE AKEMVNTRQA CTLLGISDSY QMGIFRILAG ILHLGNVEFA SRDSDSCAIP DATA SEQUENCE PKHDPLTIFC DLMGVDYEEM AHWLCHRKLA TATETYIKPI SKLHAINARD DATA SEQUENCE ALAKHIYANL FNWIVDHVNK ALHSTVKQHS FIGVLDIYGF ETFEINSFEQ DATA SEQUENCE FCINYANEKL QQQFNMHVFK LEQEEYMKEQ IPWTLIDFYD NQPCINLIEA DATA SEQUENCE KMGVLDLLDE ECKMPKGSDD TWAQKLYNTH LNKCALFEKP RLSNKAFIIK DATA SEQUENCE HFADKVEYQC EGFLEKNKDT VYEEQIKVLK SSKKFKLLPE LFQXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXKTVGHQFR NSLHLLMETL DATA SEQUENCE NATTPHYVRC IKPNDFKFPF TFDEKRAVQQ LRACGVLETI RISAAGFPSR DATA SEQUENCE WTYQEFFSRY RVLMKQKDVL SDRKQTCKNV LEKLILDKDK YQFGKTKIFF DATA SEQUENCE RAGQVAYLEK IRADKLRAAC IRIQKTIRGW LMRKKYMRMR R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.065 52.037 0.047 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 A N 2.016 124.900 122.820 0.108 0.000 2.412 3 A HA 0.604 4.920 4.320 -0.007 0.000 0.334 3 A C 1.283 178.982 177.584 0.192 0.000 1.419 3 A CA 0.261 52.358 52.037 0.099 0.000 0.930 3 A CB -0.064 19.000 19.000 0.107 0.000 1.149 3 A HN 1.945 nan 8.150 nan 0.000 0.515 4 S N 1.877 117.644 115.700 0.112 0.000 2.440 4 S HA -0.208 4.258 4.470 -0.007 0.000 0.238 4 S C 1.066 175.853 174.600 0.312 0.000 1.010 4 S CA 1.764 60.049 58.200 0.141 0.000 0.972 4 S CB -0.286 63.011 63.200 0.162 0.000 0.774 4 S HN 0.724 nan 8.310 nan 0.000 0.501 5 E N 1.469 121.821 120.200 0.254 0.000 2.268 5 E HA 0.086 4.432 4.350 -0.007 0.000 0.195 5 E C 1.695 178.449 176.600 0.256 0.000 0.995 5 E CA 0.761 57.322 56.400 0.268 0.000 0.836 5 E CB -0.451 29.447 29.700 0.329 0.000 0.763 5 E HN 0.584 nan 8.360 nan 0.000 0.491 6 L N -0.452 120.921 121.223 0.251 0.000 2.478 6 L HA -0.026 4.310 4.340 -0.007 0.000 0.223 6 L C 0.242 177.090 176.870 -0.037 0.000 1.140 6 L CA 0.237 55.132 54.840 0.092 0.000 0.842 6 L CB -0.009 42.050 42.059 0.000 0.000 0.953 6 L HN 0.141 nan 8.230 nan 0.000 0.452 7 Y N 1.055 121.379 120.300 0.040 0.000 2.736 7 Y HA 0.129 4.675 4.550 -0.007 0.000 0.339 7 Y C 1.144 177.085 175.900 0.068 0.000 1.301 7 Y CA -0.747 57.364 58.100 0.018 0.000 1.676 7 Y CB -0.618 37.818 38.460 -0.040 0.000 1.725 7 Y HN 0.020 nan 8.280 nan 0.000 0.466 8 T N -2.467 112.152 114.554 0.108 0.000 2.923 8 T HA 0.348 4.694 4.350 -0.007 0.000 0.281 8 T C -0.156 174.552 174.700 0.013 0.000 0.995 8 T CA -1.360 60.786 62.100 0.076 0.000 0.985 8 T CB 1.544 70.452 68.868 0.067 0.000 1.114 8 T HN 0.316 nan 8.240 nan 0.000 0.548 9 K N 0.119 120.482 120.400 -0.063 0.000 2.489 9 K HA 0.033 4.349 4.320 -0.007 0.000 0.278 9 K C -0.460 176.008 176.600 -0.219 0.000 1.000 9 K CA 0.050 56.188 56.287 -0.249 0.000 1.012 9 K CB -0.309 31.930 32.500 -0.437 0.000 0.903 9 K HN 0.834 nan 8.250 nan 0.000 0.485 10 Y N -1.064 119.230 120.300 -0.009 0.000 4.766 10 Y HA -0.312 4.234 4.550 -0.007 0.000 0.289 10 Y C 0.342 176.210 175.900 -0.054 0.000 0.965 10 Y CA 0.334 58.417 58.100 -0.028 0.000 1.738 10 Y CB -1.792 36.655 38.460 -0.022 0.000 1.062 10 Y HN 0.667 nan 8.280 nan 0.000 0.440 11 A N 2.149 124.997 122.820 0.047 0.000 2.492 11 A HA 0.465 4.781 4.320 -0.007 0.000 0.254 11 A C 0.451 177.972 177.584 -0.105 0.000 1.091 11 A CA -0.183 51.825 52.037 -0.049 0.000 0.768 11 A CB 0.175 19.102 19.000 -0.122 0.000 1.028 11 A HN 0.328 nan 8.150 nan 0.000 0.498 12 R N 1.243 121.655 120.500 -0.147 0.000 2.308 12 R HA 0.468 4.804 4.340 -0.007 0.000 0.305 12 R C -0.029 176.079 176.300 -0.321 0.000 1.053 12 R CA -0.354 55.610 56.100 -0.227 0.000 0.957 12 R CB 1.137 31.287 30.300 -0.251 0.000 1.022 12 R HN 0.672 nan 8.270 nan 0.000 0.461 13 V N -0.652 119.061 119.914 -0.334 0.000 3.158 13 V HA 0.648 4.764 4.120 -0.007 0.000 0.315 13 V C -1.171 174.679 176.094 -0.406 0.000 1.148 13 V CA -1.355 60.751 62.300 -0.322 0.000 1.042 13 V CB 1.695 33.425 31.823 -0.154 0.000 1.101 13 V HN 0.729 nan 8.190 nan 0.000 0.448 14 W N 1.688 122.899 121.300 -0.148 0.000 2.529 14 W HA 0.838 5.494 4.660 -0.007 0.000 0.321 14 W C -0.139 176.452 176.519 0.119 0.000 1.047 14 W CA -0.572 56.742 57.345 -0.052 0.000 1.216 14 W CB 1.772 31.078 29.460 -0.256 0.000 1.357 14 W HN 0.830 nan 8.180 nan 0.000 0.489 15 I N 0.852 121.703 120.570 0.468 0.000 2.892 15 I HA 0.722 4.888 4.170 -0.007 0.000 0.306 15 I C -2.627 173.694 176.117 0.339 0.000 1.078 15 I CA -3.379 58.124 61.300 0.339 0.000 1.032 15 I CB 1.798 39.725 38.000 -0.122 0.000 1.229 15 I HN 0.041 nan 8.210 nan 0.000 0.435 16 P HA 0.150 nan 4.420 nan 0.000 0.267 16 P C -1.451 175.804 177.300 -0.075 0.000 1.200 16 P CA 0.416 63.367 63.100 -0.247 0.000 0.772 16 P CB 0.314 31.886 31.700 -0.214 0.000 0.855 17 D N 1.775 122.091 120.400 -0.140 0.000 2.861 17 D HA 0.249 4.885 4.640 -0.007 0.000 0.216 17 D C -2.181 174.080 176.300 -0.065 0.000 1.323 17 D CA -1.807 52.172 54.000 -0.035 0.000 0.917 17 D CB 1.072 41.901 40.800 0.049 0.000 1.582 17 D HN -0.025 nan 8.370 nan 0.000 0.576 18 P HA -0.110 nan 4.420 nan 0.000 0.215 18 P C 0.591 177.884 177.300 -0.012 0.000 1.153 18 P CA 1.230 64.308 63.100 -0.035 0.000 0.853 18 P CB 0.328 32.019 31.700 -0.014 0.000 0.788 19 E N -0.745 119.466 120.200 0.018 0.000 2.122 19 E HA -0.064 4.282 4.350 -0.007 0.000 0.190 19 E C 1.170 177.809 176.600 0.066 0.000 0.977 19 E CA 0.738 57.164 56.400 0.044 0.000 0.820 19 E CB -0.068 29.667 29.700 0.057 0.000 0.770 19 E HN 0.405 nan 8.360 nan 0.000 0.462 20 E N -0.135 120.110 120.200 0.075 0.000 2.624 20 E HA 0.092 4.438 4.350 -0.007 0.000 0.210 20 E C 0.284 176.944 176.600 0.099 0.000 0.997 20 E CA -0.005 56.466 56.400 0.119 0.000 0.999 20 E CB 1.182 30.980 29.700 0.165 0.000 1.040 20 E HN -0.046 nan 8.360 nan 0.000 0.469 21 V N -1.238 118.672 119.914 -0.008 0.000 0.489 21 V HA -0.345 3.771 4.120 -0.007 0.000 0.092 21 V C 0.090 175.934 176.094 -0.417 0.000 2.367 21 V CA 2.184 64.375 62.300 -0.183 0.000 3.630 21 V CB -1.206 30.579 31.823 -0.064 0.000 0.914 21 V HN 0.388 nan 8.190 nan 0.000 0.957 22 W N 1.325 122.638 121.300 0.022 0.000 2.950 22 W HA 0.712 5.369 4.660 -0.006 0.000 0.340 22 W C -0.151 176.496 176.519 0.213 0.000 1.139 22 W CA -0.310 57.078 57.345 0.071 0.000 1.188 22 W CB 1.424 30.817 29.460 -0.111 0.000 1.426 22 W HN 0.374 nan 8.180 nan 0.000 0.531 23 K N 0.091 120.833 120.400 0.570 0.000 2.477 23 K HA 0.773 5.089 4.320 -0.007 0.000 0.255 23 K C -0.731 176.102 176.600 0.388 0.000 0.952 23 K CA -0.907 55.656 56.287 0.460 0.000 0.826 23 K CB 2.127 34.768 32.500 0.235 0.000 1.331 23 K HN 0.223 nan 8.250 nan 0.000 0.437 24 S N 0.451 116.217 115.700 0.110 0.000 2.584 24 S HA 0.645 5.111 4.470 -0.007 0.000 0.273 24 S C -0.741 173.766 174.600 -0.155 0.000 1.311 24 S CA -0.117 57.911 58.200 -0.285 0.000 1.034 24 S CB 0.464 63.395 63.200 -0.449 0.000 0.939 24 S HN 0.761 nan 8.310 nan 0.000 0.513 25 A N 3.257 125.948 122.820 -0.215 0.000 2.556 25 A HA 0.756 5.072 4.320 -0.007 0.000 0.294 25 A C -1.089 176.402 177.584 -0.156 0.000 1.091 25 A CA -0.706 51.246 52.037 -0.142 0.000 0.704 25 A CB 1.516 20.439 19.000 -0.129 0.000 1.300 25 A HN 0.787 nan 8.150 nan 0.000 0.406 26 E N 0.616 120.760 120.200 -0.094 0.000 2.256 26 E HA 0.535 4.881 4.350 -0.007 0.000 0.268 26 E C -1.594 174.983 176.600 -0.038 0.000 0.877 26 E CA -0.718 55.643 56.400 -0.065 0.000 0.757 26 E CB 1.368 31.053 29.700 -0.026 0.000 1.183 26 E HN 0.535 nan 8.360 nan 0.000 0.418 27 L N 4.687 125.889 121.223 -0.034 0.000 2.410 27 L HA 0.094 4.430 4.340 -0.007 0.000 0.273 27 L C 0.768 177.598 176.870 -0.066 0.000 1.152 27 L CA 0.691 55.516 54.840 -0.025 0.000 0.855 27 L CB 0.584 42.644 42.059 0.001 0.000 1.129 27 L HN 0.719 nan 8.230 nan 0.000 0.463 28 L N 2.952 124.140 121.223 -0.058 0.000 2.607 28 L HA 0.265 4.601 4.340 -0.007 0.000 0.228 28 L C 0.542 177.339 176.870 -0.121 0.000 1.123 28 L CA 0.178 54.960 54.840 -0.097 0.000 0.890 28 L CB -0.143 41.891 42.059 -0.041 0.000 1.103 28 L HN 0.554 nan 8.230 nan 0.000 0.468 29 K N -0.634 119.716 120.400 -0.083 0.000 2.587 29 K HA 0.217 4.533 4.320 -0.007 0.000 0.276 29 K C -1.503 175.091 176.600 -0.010 0.000 0.956 29 K CA -0.848 55.402 56.287 -0.062 0.000 0.857 29 K CB 2.060 34.544 32.500 -0.027 0.000 1.431 29 K HN -0.274 nan 8.250 nan 0.000 0.420 30 D N 1.648 122.045 120.400 -0.005 0.000 2.455 30 D HA -0.045 4.591 4.640 -0.007 0.000 0.241 30 D C -0.803 175.556 176.300 0.098 0.000 1.138 30 D CA 0.496 54.528 54.000 0.053 0.000 0.877 30 D CB 0.217 41.035 40.800 0.030 0.000 1.187 30 D HN 0.250 nan 8.370 nan 0.000 0.451 31 Y N 2.374 122.703 120.300 0.048 0.000 2.402 31 Y HA 0.126 4.672 4.550 -0.006 0.000 0.333 31 Y C 0.036 175.951 175.900 0.025 0.000 1.076 31 Y CA -0.012 58.109 58.100 0.035 0.000 1.299 31 Y CB 0.379 38.863 38.460 0.040 0.000 1.197 31 Y HN 0.118 nan 8.280 nan 0.000 0.517 32 K N 8.381 128.438 120.400 -0.571 0.000 2.182 32 K HA 0.372 4.688 4.320 -0.007 0.000 0.262 32 K C -2.670 173.433 176.600 -0.828 0.000 0.957 32 K CA -2.021 53.980 56.287 -0.476 0.000 0.842 32 K CB 1.126 33.472 32.500 -0.257 0.000 1.099 32 K HN 0.450 nan 8.250 nan 0.000 0.438 33 P HA -0.101 nan 4.420 nan 0.000 0.264 33 P C 0.652 177.812 177.300 -0.234 0.000 1.183 33 P CA 1.038 63.972 63.100 -0.277 0.000 0.763 33 P CB 0.431 32.090 31.700 -0.069 0.000 0.807 34 G N 1.723 110.449 108.800 -0.123 0.000 2.176 34 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.253 34 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.253 34 G C -0.042 174.810 174.900 -0.081 0.000 0.979 34 G CA -0.270 44.791 45.100 -0.064 0.000 0.641 34 G HN 0.498 nan 8.290 nan 0.000 0.530 35 D N 0.408 120.693 120.400 -0.192 0.000 2.424 35 D HA 0.543 5.179 4.640 -0.007 0.000 0.244 35 D C 1.442 177.781 176.300 0.064 0.000 1.134 35 D CA 0.875 54.814 54.000 -0.103 0.000 0.881 35 D CB 1.003 41.677 40.800 -0.210 0.000 1.191 35 D HN 0.516 nan 8.370 nan 0.000 0.445 36 K N 1.146 121.570 120.400 0.040 0.000 2.314 36 K HA 0.270 4.586 4.320 -0.007 0.000 0.198 36 K C 0.831 177.465 176.600 0.057 0.000 1.045 36 K CA 1.095 57.407 56.287 0.043 0.000 0.988 36 K CB -0.232 32.275 32.500 0.011 0.000 0.783 36 K HN 0.402 nan 8.250 nan 0.000 0.484 37 V N -3.762 116.202 119.914 0.084 0.000 3.167 37 V HA 0.790 4.906 4.120 -0.007 0.000 0.310 37 V C -0.865 175.332 176.094 0.173 0.000 1.207 37 V CA -1.309 61.053 62.300 0.104 0.000 1.059 37 V CB 1.818 33.682 31.823 0.069 0.000 1.079 37 V HN 0.136 nan 8.190 nan 0.000 0.446 38 L N 1.074 122.419 121.223 0.202 0.000 2.354 38 L HA 0.603 4.939 4.340 -0.007 0.000 0.269 38 L C -0.766 176.190 176.870 0.144 0.000 1.005 38 L CA -0.750 54.206 54.840 0.192 0.000 0.819 38 L CB 2.279 44.457 42.059 0.199 0.000 1.311 38 L HN 0.646 nan 8.230 nan 0.000 0.423 39 Q N 4.259 124.117 119.800 0.097 0.000 2.360 39 Q HA 0.567 4.903 4.340 -0.007 0.000 0.254 39 Q C -1.066 174.958 176.000 0.040 0.000 0.975 39 Q CA -0.094 55.746 55.803 0.061 0.000 0.912 39 Q CB 1.914 30.673 28.738 0.035 0.000 1.212 39 Q HN 0.470 nan 8.270 nan 0.000 0.452 40 L N 1.838 123.083 121.223 0.037 0.000 2.381 40 L HA 0.597 4.933 4.340 -0.007 0.000 0.268 40 L C -0.101 176.773 176.870 0.008 0.000 0.997 40 L CA -0.945 53.900 54.840 0.007 0.000 0.818 40 L CB 2.392 44.440 42.059 -0.017 0.000 1.310 40 L HN 0.347 nan 8.230 nan 0.000 0.416 41 R N 2.054 122.552 120.500 -0.004 0.000 2.346 41 R HA 0.696 5.032 4.340 -0.007 0.000 0.311 41 R C -0.885 175.410 176.300 -0.008 0.000 0.983 41 R CA -0.331 55.771 56.100 0.003 0.000 0.880 41 R CB 0.989 31.294 30.300 0.009 0.000 1.100 41 R HN 0.550 nan 8.270 nan 0.000 0.453 42 L N 2.338 123.563 121.223 0.003 0.000 2.569 42 L HA 0.446 4.782 4.340 -0.007 0.000 0.247 42 L C 1.972 178.844 176.870 0.004 0.000 1.135 42 L CA 0.003 54.844 54.840 0.002 0.000 0.812 42 L CB 0.647 42.718 42.059 0.021 0.000 1.431 42 L HN 0.852 nan 8.230 nan 0.000 0.499 43 E N 0.241 120.448 120.200 0.011 0.000 2.028 43 E HA 0.059 4.405 4.350 -0.007 0.000 0.190 43 E C 0.802 177.415 176.600 0.022 0.000 0.984 43 E CA 1.401 57.811 56.400 0.016 0.000 0.800 43 E CB -0.470 29.246 29.700 0.027 0.000 0.758 43 E HN 0.705 nan 8.360 nan 0.000 0.448 44 E N -1.482 118.735 120.200 0.029 0.000 2.238 44 E HA 0.535 4.881 4.350 -0.007 0.000 0.267 44 E C 0.767 177.385 176.600 0.029 0.000 0.887 44 E CA -0.406 56.011 56.400 0.029 0.000 0.769 44 E CB 1.042 30.762 29.700 0.033 0.000 1.187 44 E HN 1.567 nan 8.360 nan 0.000 0.416 45 G N -0.293 108.523 108.800 0.026 0.000 2.132 45 G HA2 0.155 4.111 3.960 -0.007 0.000 0.228 45 G HA3 0.155 4.111 3.960 -0.007 0.000 0.228 45 G C 1.305 176.220 174.900 0.026 0.000 1.000 45 G CA 1.374 46.490 45.100 0.027 0.000 0.693 45 G HN 2.212 nan 8.290 nan 0.000 0.515 46 K N -1.376 119.038 120.400 0.023 0.000 1.804 46 K HA -0.310 4.006 4.320 -0.007 0.000 0.138 46 K C 0.793 177.406 176.600 0.023 0.000 0.925 46 K CA 2.754 59.054 56.287 0.021 0.000 0.308 46 K CB -1.745 30.767 32.500 0.020 0.000 0.710 46 K HN 1.188 nan 8.250 nan 0.000 0.806 47 D N -0.187 120.228 120.400 0.025 0.000 2.440 47 D HA 0.803 5.439 4.640 -0.007 0.000 0.258 47 D C -0.203 176.119 176.300 0.037 0.000 1.092 47 D CA 0.339 54.355 54.000 0.027 0.000 1.016 47 D CB 1.372 42.187 40.800 0.024 0.000 1.141 47 D HN 1.025 nan 8.370 nan 0.000 0.552 48 L N -0.203 121.048 121.223 0.047 0.000 2.592 48 L HA 0.291 4.627 4.340 -0.007 0.000 0.258 48 L C -1.473 175.449 176.870 0.086 0.000 0.926 48 L CA -0.408 54.474 54.840 0.069 0.000 0.885 48 L CB 2.126 44.236 42.059 0.086 0.000 1.380 48 L HN 0.306 nan 8.230 nan 0.000 0.415 49 E N 2.933 123.186 120.200 0.087 0.000 2.081 49 E HA 0.245 4.591 4.350 -0.007 0.000 0.281 49 E C -1.886 174.795 176.600 0.135 0.000 0.986 49 E CA -0.552 55.905 56.400 0.096 0.000 0.796 49 E CB 0.784 30.517 29.700 0.055 0.000 1.085 49 E HN 0.539 nan 8.360 nan 0.000 0.398 50 Y N 4.741 125.057 120.300 0.028 0.000 2.353 50 Y HA 0.269 4.815 4.550 -0.007 0.000 0.340 50 Y C -0.777 175.139 175.900 0.026 0.000 0.972 50 Y CA -1.050 57.067 58.100 0.029 0.000 1.157 50 Y CB 0.549 39.031 38.460 0.037 0.000 1.157 50 Y HN 0.516 nan 8.280 nan 0.000 0.495 51 C N 8.067 127.133 119.300 -0.389 0.000 2.566 51 C HA 0.337 4.793 4.460 -0.007 0.000 0.393 51 C C 0.082 174.839 174.990 -0.388 0.000 1.309 51 C CA -0.852 57.993 59.018 -0.287 0.000 1.801 51 C CB -1.382 26.232 27.740 -0.210 0.000 2.493 51 C HN 0.700 nan 8.230 nan 0.000 0.575 52 L N 3.246 124.375 121.223 -0.156 0.000 2.260 52 L HA 0.340 4.676 4.340 -0.007 0.000 0.289 52 L C 0.769 177.596 176.870 -0.072 0.000 1.057 52 L CA 0.183 54.970 54.840 -0.088 0.000 0.811 52 L CB 0.091 42.152 42.059 0.004 0.000 1.184 52 L HN 0.836 nan 8.230 nan 0.000 0.429 53 D N 5.169 125.524 120.400 -0.076 0.000 2.434 53 D HA 0.326 4.962 4.640 -0.007 0.000 0.252 53 D C -2.201 174.082 176.300 -0.027 0.000 1.185 53 D CA -1.025 52.944 54.000 -0.051 0.000 0.886 53 D CB -0.118 40.656 40.800 -0.044 0.000 1.148 53 D HN 0.293 nan 8.370 nan 0.000 0.483 54 P HA 0.489 nan 4.420 nan 0.000 0.286 54 P C 1.431 178.725 177.300 -0.010 0.000 1.293 54 P CA 1.105 64.199 63.100 -0.010 0.000 0.770 54 P CB 0.537 32.232 31.700 -0.009 0.000 1.206 55 K N -2.669 117.728 120.400 -0.006 0.000 10.883 55 K HA -0.276 4.040 4.320 -0.007 0.000 0.526 55 K C 1.230 177.828 176.600 -0.004 0.000 0.382 55 K CA 2.486 58.770 56.287 -0.005 0.000 1.943 55 K CB -3.235 29.261 32.500 -0.006 0.000 0.766 55 K HN 0.972 nan 8.250 nan 0.000 1.214 56 T N 1.760 116.311 114.554 -0.004 0.000 4.104 56 T HA 0.594 4.940 4.350 -0.007 0.000 0.285 56 T C 0.548 175.244 174.700 -0.006 0.000 1.346 56 T CA 1.248 63.347 62.100 -0.002 0.000 1.158 56 T CB -0.813 68.057 68.868 0.003 0.000 1.290 56 T HN 1.549 nan 8.240 nan 0.000 0.975 57 K N 3.095 123.490 120.400 -0.009 0.000 2.167 57 K HA 0.481 4.797 4.320 -0.007 0.000 0.275 57 K C 0.107 176.685 176.600 -0.037 0.000 1.103 57 K CA -0.351 55.925 56.287 -0.018 0.000 0.963 57 K CB -0.803 31.693 32.500 -0.007 0.000 1.243 57 K HN 0.945 nan 8.250 nan 0.000 0.407 58 E N 1.484 121.659 120.200 -0.041 0.000 2.248 58 E HA 0.630 4.976 4.350 -0.007 0.000 0.267 58 E C -0.957 175.587 176.600 -0.095 0.000 0.877 58 E CA -0.951 55.414 56.400 -0.058 0.000 0.759 58 E CB 1.431 31.128 29.700 -0.006 0.000 1.182 58 E HN 0.351 nan 8.360 nan 0.000 0.418 59 L N 2.505 123.605 121.223 -0.204 0.000 2.399 59 L HA 0.473 4.809 4.340 -0.007 0.000 0.265 59 L C -1.840 174.990 176.870 -0.067 0.000 1.089 59 L CA -2.220 52.433 54.840 -0.312 0.000 0.802 59 L CB 0.494 41.994 42.059 -0.933 0.000 1.180 59 L HN 0.523 nan 8.230 nan 0.000 0.454 60 P HA 0.194 nan 4.420 nan 0.000 0.271 60 P C -2.630 174.714 177.300 0.072 0.000 1.218 60 P CA -1.421 61.743 63.100 0.107 0.000 0.780 60 P CB -0.251 31.484 31.700 0.059 0.000 0.901 61 P HA 0.079 nan 4.420 nan 0.000 0.265 61 P C -0.137 177.021 177.300 -0.236 0.000 1.193 61 P CA 0.415 63.324 63.100 -0.318 0.000 0.765 61 P CB 0.245 31.397 31.700 -0.914 0.000 0.823 62 L N 3.703 124.741 121.223 -0.308 0.000 2.397 62 L HA 0.243 4.579 4.340 -0.007 0.000 0.271 62 L C 1.364 178.164 176.870 -0.117 0.000 1.148 62 L CA -0.254 54.300 54.840 -0.476 0.000 0.825 62 L CB 0.284 41.654 42.059 -1.148 0.000 1.117 62 L HN 0.268 nan 8.230 nan 0.000 0.456 63 R N 2.442 122.840 120.500 -0.169 0.000 2.438 63 R HA 0.147 4.483 4.340 -0.007 0.000 0.287 63 R C -0.272 176.172 176.300 0.240 0.000 1.077 63 R CA -0.548 55.534 56.100 -0.030 0.000 1.034 63 R CB 0.424 30.467 30.300 -0.428 0.000 0.993 63 R HN 0.594 nan 8.270 nan 0.000 0.459 64 N N 3.469 122.379 118.700 0.350 0.000 2.508 64 N HA 0.110 4.846 4.740 -0.007 0.000 0.264 64 N C -2.294 173.301 175.510 0.143 0.000 1.216 64 N CA -1.063 52.143 53.050 0.261 0.000 0.943 64 N CB 0.598 39.200 38.487 0.192 0.000 1.113 64 N HN 0.228 nan 8.380 nan 0.000 0.447 65 P HA 0.019 nan 4.420 nan 0.000 0.265 65 P C 0.303 177.641 177.300 0.063 0.000 1.193 65 P CA -0.051 63.079 63.100 0.050 0.000 0.765 65 P CB 0.596 32.309 31.700 0.023 0.000 0.823 66 D N 1.974 122.408 120.400 0.057 0.000 2.172 66 D HA -0.195 4.441 4.640 -0.007 0.000 0.196 66 D C 1.618 177.952 176.300 0.057 0.000 0.999 66 D CA 1.258 55.305 54.000 0.077 0.000 0.856 66 D CB -0.350 40.482 40.800 0.054 0.000 0.934 66 D HN 0.309 nan 8.370 nan 0.000 0.453 67 I N 0.657 121.245 120.570 0.031 0.000 2.423 67 I HA -0.200 3.966 4.170 -0.007 0.000 0.254 67 I C 1.916 178.043 176.117 0.018 0.000 1.151 67 I CA 1.020 62.331 61.300 0.017 0.000 1.421 67 I CB -0.050 37.952 38.000 0.004 0.000 1.079 67 I HN -0.024 nan 8.210 nan 0.000 0.431 68 L N -0.601 120.638 121.223 0.027 0.000 2.558 68 L HA 0.117 4.453 4.340 -0.007 0.000 0.225 68 L C 0.486 177.380 176.870 0.039 0.000 1.128 68 L CA -0.272 54.582 54.840 0.022 0.000 0.868 68 L CB -0.264 41.801 42.059 0.010 0.000 1.006 68 L HN -0.140 nan 8.230 nan 0.000 0.454 69 V N 0.485 120.434 119.914 0.058 0.000 2.546 69 V HA 0.479 4.595 4.120 -0.007 0.000 0.284 69 V C 1.129 177.230 176.094 0.013 0.000 1.050 69 V CA 0.388 62.726 62.300 0.063 0.000 0.981 69 V CB 0.956 32.853 31.823 0.122 0.000 0.990 69 V HN 0.504 nan 8.190 nan 0.000 0.474 70 G N 2.876 111.671 108.800 -0.008 0.000 2.131 70 G HA2 -0.149 3.807 3.960 -0.007 0.000 0.223 70 G HA3 -0.149 3.807 3.960 -0.007 0.000 0.223 70 G C 0.038 174.937 174.900 -0.001 0.000 0.990 70 G CA -0.213 44.873 45.100 -0.023 0.000 0.671 70 G HN 0.596 nan 8.290 nan 0.000 0.521 71 E N -0.034 120.175 120.200 0.014 0.000 2.376 71 E HA 0.236 4.582 4.350 -0.007 0.000 0.254 71 E C 1.153 177.776 176.600 0.039 0.000 1.213 71 E CA -0.674 55.742 56.400 0.026 0.000 0.945 71 E CB 0.228 29.946 29.700 0.030 0.000 1.057 71 E HN 0.113 nan 8.360 nan 0.000 0.479 72 N N 0.594 119.329 118.700 0.058 0.000 2.396 72 N HA -0.095 4.641 4.740 -0.007 0.000 0.180 72 N C -0.049 175.537 175.510 0.126 0.000 1.028 72 N CA 0.914 54.010 53.050 0.075 0.000 0.893 72 N CB -0.014 38.539 38.487 0.110 0.000 0.967 72 N HN 0.499 nan 8.380 nan 0.000 0.440 73 D N -2.111 118.369 120.400 0.135 0.000 2.652 73 D HA 0.235 4.871 4.640 -0.007 0.000 0.285 73 D C 0.049 176.403 176.300 0.091 0.000 1.173 73 D CA -0.665 53.428 54.000 0.155 0.000 0.981 73 D CB 0.541 41.461 40.800 0.200 0.000 1.440 73 D HN -0.172 nan 8.370 nan 0.000 0.485 74 L N 0.114 121.387 121.223 0.083 0.000 2.700 74 L HA 0.201 4.537 4.340 -0.007 0.000 0.234 74 L C 1.580 178.469 176.870 0.032 0.000 1.156 74 L CA 0.269 55.139 54.840 0.049 0.000 0.946 74 L CB -0.338 41.749 42.059 0.047 0.000 1.216 74 L HN 0.637 nan 8.230 nan 0.000 0.493 75 T N -3.131 111.443 114.554 0.034 0.000 3.035 75 T HA 0.004 4.349 4.350 -0.007 0.000 0.268 75 T C 1.447 176.146 174.700 -0.002 0.000 1.109 75 T CA 0.899 63.009 62.100 0.016 0.000 1.119 75 T CB 0.136 69.011 68.868 0.012 0.000 0.900 75 T HN 0.308 nan 8.240 nan 0.000 0.503 76 A N 0.481 123.299 122.820 -0.004 0.000 2.470 76 A HA 0.580 4.896 4.320 -0.007 0.000 0.251 76 A C 0.694 178.260 177.584 -0.030 0.000 1.245 76 A CA -0.573 51.452 52.037 -0.020 0.000 0.932 76 A CB -0.137 18.851 19.000 -0.019 0.000 1.037 76 A HN 0.505 nan 8.150 nan 0.000 0.522 77 L N 0.486 121.692 121.223 -0.029 0.000 2.456 77 L HA 0.086 4.422 4.340 -0.007 0.000 0.272 77 L C 1.485 178.283 176.870 -0.120 0.000 1.189 77 L CA -0.381 54.425 54.840 -0.056 0.000 0.846 77 L CB 0.999 43.034 42.059 -0.040 0.000 1.111 77 L HN 0.267 nan 8.230 nan 0.000 0.475 78 S N 1.029 116.582 115.700 -0.246 0.000 2.387 78 S HA -0.022 4.444 4.470 -0.007 0.000 0.226 78 S C -0.367 173.879 174.600 -0.589 0.000 1.026 78 S CA 1.031 58.919 58.200 -0.520 0.000 0.972 78 S CB -0.022 62.633 63.200 -0.907 0.000 0.814 78 S HN 0.389 nan 8.310 nan 0.000 0.477 79 Y N 0.204 120.486 120.300 -0.030 0.000 2.346 79 Y HA 0.640 5.186 4.550 -0.005 0.000 0.332 79 Y C -0.704 174.999 175.900 -0.329 0.000 0.985 79 Y CA -1.552 56.493 58.100 -0.090 0.000 1.112 79 Y CB 0.984 39.457 38.460 0.022 0.000 1.170 79 Y HN -0.063 nan 8.280 nan 0.000 0.447 80 L N 6.300 127.445 121.223 -0.130 0.000 2.298 80 L HA 0.706 5.042 4.340 -0.007 0.000 0.284 80 L C -0.990 175.767 176.870 -0.190 0.000 1.013 80 L CA -0.114 54.604 54.840 -0.204 0.000 0.824 80 L CB -0.020 42.018 42.059 -0.036 0.000 1.221 80 L HN 0.880 nan 8.230 nan 0.000 0.418 81 H N 0.738 119.821 119.070 0.022 0.000 2.887 81 H HA 0.275 4.827 4.556 -0.006 0.000 0.290 81 H C 0.238 175.501 175.328 -0.108 0.000 1.429 81 H CA -0.284 55.741 56.048 -0.039 0.000 1.137 81 H CB 0.239 29.953 29.762 -0.079 0.000 1.824 81 H HN 0.417 nan 8.280 nan 0.000 0.520 82 E N 0.107 120.354 120.200 0.078 0.000 2.038 82 E HA -0.105 4.241 4.350 -0.007 0.000 0.195 82 E C -0.846 175.649 176.600 -0.174 0.000 1.000 82 E CA 1.807 58.204 56.400 -0.006 0.000 0.803 82 E CB -1.041 28.712 29.700 0.087 0.000 0.750 82 E HN 0.530 nan 8.360 nan 0.000 0.448 83 P HA -0.137 nan 4.420 nan 0.000 0.216 83 P C 1.037 178.018 177.300 -0.532 0.000 1.150 83 P CA 2.008 64.489 63.100 -1.032 0.000 0.837 83 P CB -0.160 30.357 31.700 -1.973 0.000 0.786 84 A N -0.475 122.304 122.820 -0.068 0.000 1.898 84 A HA -0.119 4.197 4.320 -0.007 0.000 0.216 84 A C 2.387 179.975 177.584 0.006 0.000 1.181 84 A CA 1.721 53.763 52.037 0.009 0.000 0.620 84 A CB -1.610 17.279 19.000 -0.186 0.000 0.819 84 A HN 0.048 nan 8.150 nan 0.000 0.442 85 V N -0.201 119.700 119.914 -0.020 0.000 2.307 85 V HA -0.213 3.903 4.120 -0.007 0.000 0.245 85 V C 2.480 178.590 176.094 0.027 0.000 1.045 85 V CA 1.864 64.172 62.300 0.014 0.000 1.024 85 V CB -0.842 30.997 31.823 0.027 0.000 0.651 85 V HN 0.594 nan 8.190 nan 0.000 0.449 86 L N 0.103 121.335 121.223 0.016 0.000 2.013 86 L HA -0.245 4.091 4.340 -0.007 0.000 0.212 86 L C 2.440 179.332 176.870 0.038 0.000 1.073 86 L CA 2.603 57.483 54.840 0.066 0.000 0.753 86 L CB -0.972 41.127 42.059 0.067 0.000 0.890 86 L HN 0.537 nan 8.230 nan 0.000 0.432 87 H N -0.537 118.463 119.070 -0.118 0.000 2.357 87 H HA -0.072 4.480 4.556 -0.007 0.000 0.301 87 H C 2.108 177.426 175.328 -0.016 0.000 1.082 87 H CA 2.068 58.076 56.048 -0.067 0.000 1.342 87 H CB -0.107 29.645 29.762 -0.017 0.000 1.389 87 H HN 0.445 nan 8.280 nan 0.000 0.511 88 N N 0.012 118.687 118.700 -0.041 0.000 2.120 88 N HA -0.133 4.603 4.740 -0.007 0.000 0.188 88 N C 1.980 177.437 175.510 -0.088 0.000 1.024 88 N CA 1.360 54.362 53.050 -0.080 0.000 0.852 88 N CB -0.009 38.480 38.487 0.004 0.000 1.003 88 N HN 0.355 nan 8.380 nan 0.000 0.424 89 L N 1.302 122.494 121.223 -0.053 0.000 2.056 89 L HA -0.146 4.190 4.340 -0.007 0.000 0.207 89 L C 2.620 179.396 176.870 -0.157 0.000 1.078 89 L CA 1.135 55.953 54.840 -0.037 0.000 0.749 89 L CB -0.364 41.723 42.059 0.047 0.000 0.901 89 L HN 0.153 nan 8.230 nan 0.000 0.433 90 K N 0.219 120.402 120.400 -0.362 0.000 2.025 90 K HA -0.144 4.172 4.320 -0.007 0.000 0.207 90 K C 2.037 178.450 176.600 -0.312 0.000 1.049 90 K CA 1.346 57.221 56.287 -0.687 0.000 0.933 90 K CB 0.006 32.100 32.500 -0.677 0.000 0.714 90 K HN 0.033 nan 8.250 nan 0.000 0.438 91 V N 1.534 121.287 119.914 -0.270 0.000 2.343 91 V HA -0.244 3.872 4.120 -0.007 0.000 0.247 91 V C 2.415 178.445 176.094 -0.108 0.000 1.051 91 V CA 1.931 64.110 62.300 -0.201 0.000 1.036 91 V CB -0.512 31.134 31.823 -0.295 0.000 0.654 91 V HN 0.355 nan 8.190 nan 0.000 0.451 92 R N -1.305 119.152 120.500 -0.072 0.000 2.081 92 R HA -0.155 4.181 4.340 -0.007 0.000 0.235 92 R C 2.201 178.534 176.300 0.056 0.000 1.131 92 R CA 1.927 58.021 56.100 -0.010 0.000 0.960 92 R CB -0.408 29.900 30.300 0.014 0.000 0.856 92 R HN 0.520 nan 8.270 nan 0.000 0.436 93 F N 0.947 120.855 119.950 -0.069 0.000 2.098 93 F HA -0.107 4.416 4.527 -0.007 0.000 0.294 93 F C 1.973 177.801 175.800 0.048 0.000 1.107 93 F CA 1.232 59.263 58.000 0.050 0.000 1.234 93 F CB -0.012 39.035 39.000 0.077 0.000 1.002 93 F HN -0.160 nan 8.300 nan 0.000 0.472 94 I N 0.231 120.801 120.570 -0.001 0.000 2.277 94 I HA -0.173 3.993 4.170 -0.007 0.000 0.243 94 I C 1.881 177.900 176.117 -0.163 0.000 1.094 94 I CA 1.207 62.449 61.300 -0.097 0.000 1.393 94 I CB -1.387 36.618 38.000 0.008 0.000 1.078 94 I HN 0.121 nan 8.210 nan 0.000 0.417 95 D N 0.390 120.719 120.400 -0.118 0.000 2.183 95 D HA -0.041 4.595 4.640 -0.007 0.000 0.203 95 D C 1.817 178.029 176.300 -0.147 0.000 0.969 95 D CA 1.008 54.940 54.000 -0.114 0.000 0.842 95 D CB 0.240 40.994 40.800 -0.077 0.000 0.957 95 D HN 0.160 nan 8.370 nan 0.000 0.484 96 S N -0.761 114.843 115.700 -0.160 0.000 2.666 96 S HA 0.099 4.565 4.470 -0.007 0.000 0.239 96 S C 0.223 174.690 174.600 -0.223 0.000 1.031 96 S CA -0.419 57.688 58.200 -0.156 0.000 1.015 96 S CB 0.967 64.113 63.200 -0.089 0.000 0.981 96 S HN 0.124 nan 8.310 nan 0.000 0.547 97 K N 1.329 121.505 120.400 -0.373 0.000 3.077 97 K HA -0.169 4.147 4.320 -0.007 0.000 0.264 97 K C -0.949 175.585 176.600 -0.110 0.000 1.008 97 K CA 0.456 56.404 56.287 -0.564 0.000 0.740 97 K CB -1.726 30.249 32.500 -0.875 0.000 1.273 97 K HN 0.395 nan 8.250 nan 0.000 0.477 98 L N 1.202 122.427 121.223 0.003 0.000 2.265 98 L HA 0.325 4.661 4.340 -0.007 0.000 0.289 98 L C 1.679 178.645 176.870 0.159 0.000 1.033 98 L CA -0.495 54.379 54.840 0.058 0.000 0.814 98 L CB 0.832 42.908 42.059 0.028 0.000 1.203 98 L HN 0.233 nan 8.230 nan 0.000 0.423 99 I N -0.859 119.736 120.570 0.041 0.000 3.645 99 I HA 0.147 4.313 4.170 -0.007 0.000 0.300 99 I C -0.266 175.721 176.117 -0.216 0.000 1.260 99 I CA 0.245 61.528 61.300 -0.028 0.000 1.365 99 I CB 0.261 38.124 38.000 -0.227 0.000 1.077 99 I HN 0.249 nan 8.210 nan 0.000 0.439 100 Y N 1.709 121.984 120.300 -0.041 0.000 2.352 100 Y HA 0.701 5.248 4.550 -0.004 0.000 0.339 100 Y C -0.162 175.631 175.900 -0.178 0.000 0.992 100 Y CA -1.202 56.810 58.100 -0.148 0.000 1.100 100 Y CB 1.860 40.175 38.460 -0.243 0.000 1.192 100 Y HN -0.084 nan 8.280 nan 0.000 0.458 101 T N 2.569 117.095 114.554 -0.046 0.000 2.982 101 T HA 0.354 4.700 4.350 -0.007 0.000 0.321 101 T C -1.574 173.034 174.700 -0.154 0.000 1.229 101 T CA -0.917 61.114 62.100 -0.115 0.000 1.044 101 T CB 0.752 69.620 68.868 0.000 0.000 1.184 101 T HN 0.155 nan 8.240 nan 0.000 0.477 102 Y N 0.853 121.208 120.300 0.091 0.000 2.304 102 Y HA 0.522 5.073 4.550 0.001 0.000 0.328 102 Y C 0.638 176.584 175.900 0.077 0.000 1.123 102 Y CA -1.144 57.006 58.100 0.084 0.000 1.218 102 Y CB 0.968 39.475 38.460 0.077 0.000 1.207 102 Y HN 0.674 nan 8.280 nan 0.000 0.495 103 C N 4.501 123.955 119.300 0.257 0.000 2.386 103 C HA 0.664 5.120 4.460 -0.007 0.000 0.318 103 C C 0.906 175.999 174.990 0.172 0.000 1.128 103 C CA 0.363 59.483 59.018 0.171 0.000 1.438 103 C CB -1.340 26.479 27.740 0.131 0.000 1.987 103 C HN 1.188 nan 8.230 nan 0.000 0.426 104 G N 5.575 114.459 108.800 0.140 0.000 2.622 104 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.307 104 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.307 104 G C 0.769 175.742 174.900 0.122 0.000 1.226 104 G CA 0.983 46.152 45.100 0.115 0.000 0.997 104 G HN 1.654 nan 8.290 nan 0.000 0.551 105 I N 0.155 120.811 120.570 0.143 0.000 3.578 105 I HA 0.478 4.644 4.170 -0.007 0.000 0.295 105 I C 1.156 177.422 176.117 0.250 0.000 1.280 105 I CA 0.570 61.964 61.300 0.157 0.000 1.347 105 I CB -0.277 37.816 38.000 0.156 0.000 1.051 105 I HN 0.711 nan 8.210 nan 0.000 0.460 106 V N 0.332 120.416 119.914 0.282 0.000 2.713 106 V HA 0.553 4.669 4.120 -0.007 0.000 0.307 106 V C -0.432 175.864 176.094 0.336 0.000 1.052 106 V CA -0.996 61.488 62.300 0.306 0.000 0.967 106 V CB 1.975 33.936 31.823 0.230 0.000 1.019 106 V HN 0.251 nan 8.190 nan 0.000 0.459 107 L N 5.018 126.429 121.223 0.314 0.000 2.265 107 L HA 0.617 4.953 4.340 -0.007 0.000 0.288 107 L C -0.208 176.750 176.870 0.146 0.000 1.058 107 L CA 0.198 55.183 54.840 0.242 0.000 0.809 107 L CB 1.238 43.403 42.059 0.177 0.000 1.179 107 L HN 0.664 nan 8.230 nan 0.000 0.429 108 V N 5.226 125.204 119.914 0.107 0.000 2.465 108 V HA 0.752 4.868 4.120 -0.007 0.000 0.279 108 V C 0.329 176.488 176.094 0.108 0.000 1.045 108 V CA -0.201 62.149 62.300 0.083 0.000 0.938 108 V CB 1.078 32.937 31.823 0.060 0.000 0.986 108 V HN 0.959 nan 8.190 nan 0.000 0.467 109 A N 6.699 129.570 122.820 0.086 0.000 2.340 109 A HA 0.789 5.105 4.320 -0.007 0.000 0.297 109 A C -0.743 176.794 177.584 -0.079 0.000 1.195 109 A CA -0.444 51.632 52.037 0.065 0.000 0.769 109 A CB 0.515 19.637 19.000 0.202 0.000 1.163 109 A HN 0.758 nan 8.150 nan 0.000 0.472 110 I N 2.544 123.020 120.570 -0.158 0.000 2.321 110 I HA 0.179 4.345 4.170 -0.007 0.000 0.291 110 I C 0.183 176.169 176.117 -0.218 0.000 0.998 110 I CA -0.814 60.334 61.300 -0.253 0.000 1.227 110 I CB 1.382 39.106 38.000 -0.461 0.000 1.368 110 I HN 0.633 nan 8.210 nan 0.000 0.466 111 N N 9.473 128.025 118.700 -0.246 0.000 2.438 111 N HA 0.070 4.806 4.740 -0.007 0.000 0.267 111 N C -1.581 173.812 175.510 -0.195 0.000 1.222 111 N CA -1.621 51.246 53.050 -0.304 0.000 0.930 111 N CB 1.062 39.250 38.487 -0.498 0.000 1.083 111 N HN 0.352 nan 8.380 nan 0.000 0.476 112 P HA -0.028 nan 4.420 nan 0.000 0.231 112 P C -0.363 176.782 177.300 -0.259 0.000 1.168 112 P CA 0.376 63.171 63.100 -0.509 0.000 0.779 112 P CB 0.021 31.242 31.700 -0.799 0.000 0.844 113 Y N -0.352 119.866 120.300 -0.135 0.000 3.396 113 Y HA -0.228 4.318 4.550 -0.006 0.000 0.214 113 Y C 0.337 176.219 175.900 -0.030 0.000 1.203 113 Y CA 1.086 59.158 58.100 -0.046 0.000 1.401 113 Y CB -2.370 36.097 38.460 0.012 0.000 1.409 113 Y HN 0.233 nan 8.280 nan 0.000 0.594 114 E N -0.016 120.203 120.200 0.031 0.000 2.352 114 E HA 0.299 4.645 4.350 -0.007 0.000 0.280 114 E C -0.901 175.754 176.600 0.090 0.000 0.930 114 E CA -0.942 55.510 56.400 0.086 0.000 0.765 114 E CB 1.123 30.902 29.700 0.131 0.000 1.219 114 E HN 0.033 nan 8.360 nan 0.000 0.434 115 Q N 3.044 122.915 119.800 0.120 0.000 2.297 115 Q HA 0.294 4.630 4.340 -0.007 0.000 0.267 115 Q C -0.362 175.731 176.000 0.155 0.000 1.006 115 Q CA 0.311 56.199 55.803 0.141 0.000 0.896 115 Q CB 0.714 29.530 28.738 0.130 0.000 1.186 115 Q HN 0.437 nan 8.270 nan 0.000 0.392 116 L N 4.447 125.779 121.223 0.183 0.000 2.342 116 L HA 0.447 4.783 4.340 -0.007 0.000 0.271 116 L C -1.750 175.184 176.870 0.106 0.000 1.008 116 L CA -1.933 52.985 54.840 0.129 0.000 0.818 116 L CB 1.707 43.816 42.059 0.083 0.000 1.296 116 L HN 0.420 nan 8.230 nan 0.000 0.427 117 P HA 0.178 nan 4.420 nan 0.000 0.218 117 P C 0.287 177.583 177.300 -0.008 0.000 1.826 117 P CA 0.133 63.264 63.100 0.052 0.000 0.946 117 P CB -0.253 31.477 31.700 0.049 0.000 1.728 118 I N -5.466 115.011 120.570 -0.155 0.000 4.050 118 I HA 0.314 4.480 4.170 -0.007 0.000 0.327 118 I C -0.182 175.714 176.117 -0.369 0.000 1.473 118 I CA -0.484 60.659 61.300 -0.261 0.000 1.124 118 I CB 0.074 37.871 38.000 -0.338 0.000 1.129 118 I HN -0.249 nan 8.210 nan 0.000 0.428 119 Y N 1.898 122.245 120.300 0.077 0.000 2.557 119 Y HA 0.543 5.088 4.550 -0.007 0.000 0.247 119 Y C 1.649 177.722 175.900 0.289 0.000 1.164 119 Y CA -0.711 57.446 58.100 0.095 0.000 1.218 119 Y CB 0.349 38.652 38.460 -0.262 0.000 1.210 119 Y HN 0.178 nan 8.280 nan 0.000 0.529 120 G N 0.271 109.257 108.800 0.310 0.000 2.634 120 G HA2 0.326 4.282 3.960 -0.007 0.000 0.255 120 G HA3 0.326 4.282 3.960 -0.007 0.000 0.255 120 G C 1.048 176.059 174.900 0.185 0.000 1.205 120 G CA 0.408 45.645 45.100 0.229 0.000 0.884 120 G HN 0.327 nan 8.290 nan 0.000 0.549 121 E N 0.088 120.353 120.200 0.108 0.000 2.118 121 E HA -0.213 4.133 4.350 -0.007 0.000 0.195 121 E C 1.985 178.602 176.600 0.028 0.000 0.992 121 E CA 2.022 58.444 56.400 0.036 0.000 0.804 121 E CB -0.776 28.934 29.700 0.016 0.000 0.741 121 E HN 0.740 nan 8.360 nan 0.000 0.458 122 D N 0.609 121.041 120.400 0.054 0.000 2.149 122 D HA -0.173 4.463 4.640 -0.007 0.000 0.198 122 D C 1.770 178.112 176.300 0.070 0.000 0.990 122 D CA 1.504 55.532 54.000 0.046 0.000 0.839 122 D CB -0.265 40.562 40.800 0.045 0.000 0.948 122 D HN 0.444 nan 8.370 nan 0.000 0.460 123 I N 0.696 121.344 120.570 0.131 0.000 2.406 123 I HA -0.039 4.127 4.170 -0.007 0.000 0.249 123 I C 2.718 178.999 176.117 0.273 0.000 1.122 123 I CA 0.104 61.537 61.300 0.222 0.000 1.431 123 I CB -0.824 37.339 38.000 0.272 0.000 1.087 123 I HN 0.034 nan 8.210 nan 0.000 0.424 124 I N 1.384 121.997 120.570 0.070 0.000 2.151 124 I HA -0.353 3.813 4.170 -0.007 0.000 0.243 124 I C 2.227 178.331 176.117 -0.022 0.000 1.080 124 I CA 1.426 62.616 61.300 -0.184 0.000 1.339 124 I CB -0.483 37.256 38.000 -0.435 0.000 1.039 124 I HN 0.273 nan 8.210 nan 0.000 0.409 125 N N 1.091 119.770 118.700 -0.034 0.000 2.166 125 N HA -0.136 4.600 4.740 -0.007 0.000 0.186 125 N C 1.853 177.373 175.510 0.017 0.000 1.019 125 N CA 1.572 54.607 53.050 -0.025 0.000 0.856 125 N CB -0.417 38.053 38.487 -0.028 0.000 0.993 125 N HN 0.382 nan 8.380 nan 0.000 0.426 126 A N -0.118 122.723 122.820 0.034 0.000 1.972 126 A HA -0.117 4.199 4.320 -0.007 0.000 0.219 126 A C 1.736 179.253 177.584 -0.112 0.000 1.169 126 A CA 0.996 53.006 52.037 -0.045 0.000 0.635 126 A CB -0.691 18.261 19.000 -0.081 0.000 0.810 126 A HN 0.317 nan 8.150 nan 0.000 0.446 127 Y N -0.085 120.250 120.300 0.058 0.000 2.475 127 Y HA 0.125 4.670 4.550 -0.009 0.000 0.289 127 Y C 1.675 177.653 175.900 0.129 0.000 1.121 127 Y CA 0.760 58.908 58.100 0.081 0.000 1.257 127 Y CB 0.005 38.509 38.460 0.073 0.000 1.026 127 Y HN 0.222 nan 8.280 nan 0.000 0.555 128 S N 0.037 115.888 115.700 0.252 0.000 2.525 128 S HA 0.322 4.788 4.470 -0.007 0.000 0.285 128 S C 1.145 175.808 174.600 0.105 0.000 1.283 128 S CA 0.650 58.959 58.200 0.183 0.000 1.072 128 S CB -0.217 63.007 63.200 0.041 0.000 0.867 128 S HN 0.784 nan 8.310 nan 0.000 0.492 129 G N 3.658 112.529 108.800 0.119 0.000 2.143 129 G HA2 -0.169 3.787 3.960 -0.007 0.000 0.248 129 G HA3 -0.169 3.787 3.960 -0.007 0.000 0.248 129 G C -0.156 174.773 174.900 0.049 0.000 0.991 129 G CA 0.087 45.232 45.100 0.075 0.000 0.689 129 G HN 0.687 nan 8.290 nan 0.000 0.522 130 Q N 0.057 119.891 119.800 0.057 0.000 2.306 130 Q HA 0.389 4.725 4.340 -0.007 0.000 0.265 130 Q C -0.030 175.997 176.000 0.046 0.000 1.022 130 Q CA -0.928 54.890 55.803 0.025 0.000 0.853 130 Q CB 1.080 29.803 28.738 -0.026 0.000 1.327 130 Q HN 0.303 nan 8.270 nan 0.000 0.449 131 N N 1.717 120.433 118.700 0.027 0.000 2.513 131 N HA 0.041 4.777 4.740 -0.007 0.000 0.268 131 N C 0.991 176.531 175.510 0.049 0.000 1.180 131 N CA 0.056 53.124 53.050 0.031 0.000 0.948 131 N CB 0.863 39.358 38.487 0.013 0.000 1.083 131 N HN 0.678 nan 8.380 nan 0.000 0.455 132 M N 1.814 121.446 119.600 0.054 0.000 2.106 132 M HA -0.148 4.328 4.480 -0.007 0.000 0.259 132 M C 1.531 177.876 176.300 0.075 0.000 1.068 132 M CA 2.019 57.365 55.300 0.077 0.000 1.100 132 M CB -0.320 32.275 32.600 -0.009 0.000 1.351 132 M HN 0.673 nan 8.290 nan 0.000 0.404 133 G N -0.664 108.151 108.800 0.025 0.000 2.509 133 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.218 133 G HA3 -0.157 3.799 3.960 -0.007 0.000 0.218 133 G C 0.728 175.654 174.900 0.045 0.000 1.124 133 G CA 0.801 45.919 45.100 0.030 0.000 0.776 133 G HN 0.487 nan 8.290 nan 0.000 0.547 134 D N -0.260 120.161 120.400 0.035 0.000 2.339 134 D HA 0.159 4.795 4.640 -0.007 0.000 0.217 134 D C 0.918 177.221 176.300 0.005 0.000 1.050 134 D CA 0.348 54.356 54.000 0.013 0.000 0.856 134 D CB 0.422 41.218 40.800 -0.008 0.000 0.922 134 D HN 0.166 nan 8.370 nan 0.000 0.518 135 M N 0.389 120.019 119.600 0.049 0.000 2.662 135 M HA 0.271 4.747 4.480 -0.007 0.000 0.310 135 M C -0.329 176.073 176.300 0.170 0.000 1.204 135 M CA -0.790 54.532 55.300 0.036 0.000 0.891 135 M CB 1.738 34.330 32.600 -0.015 0.000 1.732 135 M HN -0.311 nan 8.290 nan 0.000 0.467 136 D N 2.198 122.698 120.400 0.167 0.000 2.382 136 D HA 0.288 4.924 4.640 -0.007 0.000 0.240 136 D C -2.191 174.263 176.300 0.258 0.000 1.146 136 D CA -0.814 53.301 54.000 0.193 0.000 0.897 136 D CB 0.146 41.042 40.800 0.160 0.000 1.197 136 D HN 0.142 nan 8.370 nan 0.000 0.432 137 P HA 0.054 nan 4.420 nan 0.000 0.266 137 P C -0.364 176.861 177.300 -0.126 0.000 1.195 137 P CA 0.740 63.684 63.100 -0.261 0.000 0.768 137 P CB 0.474 31.764 31.700 -0.683 0.000 0.838 138 H N 1.749 120.526 119.070 -0.488 0.000 3.060 138 H HA 0.114 4.666 4.556 -0.007 0.000 0.330 138 H C 0.424 175.160 175.328 -0.986 0.000 1.305 138 H CA -0.558 54.919 56.048 -0.950 0.000 1.209 138 H CB 1.316 30.562 29.762 -0.861 0.000 1.913 138 H HN 0.212 nan 8.280 nan 0.000 0.534 139 I N 2.853 122.703 120.570 -1.201 0.000 2.335 139 I HA -0.221 3.945 4.170 -0.007 0.000 0.251 139 I C 1.426 177.394 176.117 -0.249 0.000 1.129 139 I CA 1.442 62.413 61.300 -0.549 0.000 1.402 139 I CB -0.410 37.362 38.000 -0.380 0.000 1.069 139 I HN 0.425 nan 8.210 nan 0.000 0.424 140 F N 0.995 120.783 119.950 -0.271 0.000 2.216 140 F HA -0.085 4.437 4.527 -0.009 0.000 0.300 140 F C 2.579 177.874 175.800 -0.840 0.000 1.085 140 F CA 0.762 58.298 58.000 -0.773 0.000 1.326 140 F CB -1.830 36.615 39.000 -0.926 0.000 1.027 140 F HN 0.171 nan 8.300 nan 0.000 0.497 141 A N -0.193 122.374 122.820 -0.422 0.000 1.969 141 A HA -0.071 4.245 4.320 -0.007 0.000 0.218 141 A C 2.442 179.985 177.584 -0.069 0.000 1.169 141 A CA 1.605 53.583 52.037 -0.098 0.000 0.635 141 A CB -1.079 18.008 19.000 0.145 0.000 0.810 141 A HN 0.169 nan 8.150 nan 0.000 0.445 142 V N -0.213 119.650 119.914 -0.085 0.000 2.358 142 V HA -0.208 3.908 4.120 -0.007 0.000 0.246 142 V C 3.048 179.067 176.094 -0.125 0.000 1.047 142 V CA 1.818 64.094 62.300 -0.039 0.000 1.035 142 V CB -1.174 30.657 31.823 0.012 0.000 0.658 142 V HN 0.596 nan 8.190 nan 0.000 0.452 143 A N 0.199 122.877 122.820 -0.237 0.000 1.902 143 A HA -0.265 4.051 4.320 -0.007 0.000 0.217 143 A C 2.198 179.730 177.584 -0.086 0.000 1.181 143 A CA 2.125 53.989 52.037 -0.288 0.000 0.623 143 A CB -0.513 18.041 19.000 -0.742 0.000 0.818 143 A HN 0.578 nan 8.150 nan 0.000 0.443 144 E N 0.155 120.189 120.200 -0.277 0.000 2.077 144 E HA -0.215 4.131 4.350 -0.007 0.000 0.193 144 E C 1.876 178.542 176.600 0.110 0.000 0.989 144 E CA 1.786 58.211 56.400 0.042 0.000 0.800 144 E CB -0.233 29.473 29.700 0.011 0.000 0.746 144 E HN 0.595 nan 8.360 nan 0.000 0.452 145 E N -0.090 120.117 120.200 0.012 0.000 2.106 145 E HA -0.041 4.305 4.350 -0.007 0.000 0.192 145 E C 1.829 178.387 176.600 -0.070 0.000 0.984 145 E CA 1.421 57.824 56.400 0.005 0.000 0.806 145 E CB -0.512 29.204 29.700 0.026 0.000 0.750 145 E HN 0.314 nan 8.360 nan 0.000 0.458 146 A N -0.274 122.404 122.820 -0.236 0.000 1.902 146 A HA -0.177 4.139 4.320 -0.007 0.000 0.217 146 A C 2.190 179.737 177.584 -0.062 0.000 1.181 146 A CA 1.549 53.381 52.037 -0.342 0.000 0.623 146 A CB -1.032 17.738 19.000 -0.384 0.000 0.818 146 A HN 0.521 nan 8.150 nan 0.000 0.443 147 Y N 0.762 121.050 120.300 -0.020 0.000 2.145 147 Y HA -0.172 4.375 4.550 -0.005 0.000 0.286 147 Y C 2.265 178.044 175.900 -0.201 0.000 1.145 147 Y CA 2.189 60.231 58.100 -0.097 0.000 1.148 147 Y CB -0.183 38.357 38.460 0.133 0.000 0.981 147 Y HN 0.248 nan 8.280 nan 0.000 0.507 148 K N -0.301 120.039 120.400 -0.101 0.000 2.057 148 K HA -0.234 4.082 4.320 -0.007 0.000 0.206 148 K C 2.211 178.673 176.600 -0.229 0.000 1.050 148 K CA 1.570 57.737 56.287 -0.201 0.000 0.935 148 K CB -0.254 32.220 32.500 -0.043 0.000 0.715 148 K HN 0.413 nan 8.250 nan 0.000 0.439 149 Q N 0.970 120.688 119.800 -0.136 0.000 2.170 149 Q HA -0.139 4.197 4.340 -0.007 0.000 0.203 149 Q C 2.121 178.018 176.000 -0.171 0.000 0.976 149 Q CA 1.176 56.921 55.803 -0.096 0.000 0.858 149 Q CB 0.016 28.773 28.738 0.032 0.000 0.907 149 Q HN 0.278 nan 8.270 nan 0.000 0.433 150 M N -0.476 118.963 119.600 -0.268 0.000 2.080 150 M HA -0.224 4.252 4.480 -0.007 0.000 0.260 150 M C 1.955 178.032 176.300 -0.373 0.000 1.068 150 M CA 2.049 57.156 55.300 -0.322 0.000 1.109 150 M CB -0.151 32.185 32.600 -0.441 0.000 1.342 150 M HN 0.312 nan 8.290 nan 0.000 0.405 151 A N 0.032 122.469 122.820 -0.639 0.000 1.929 151 A HA -0.161 4.155 4.320 -0.007 0.000 0.216 151 A C 2.176 179.595 177.584 -0.275 0.000 1.176 151 A CA 1.678 53.311 52.037 -0.673 0.000 0.628 151 A CB -0.676 17.673 19.000 -1.085 0.000 0.816 151 A HN 0.648 nan 8.150 nan 0.000 0.444 152 R N -0.557 119.806 120.500 -0.230 0.000 2.090 152 R HA -0.100 4.236 4.340 -0.007 0.000 0.228 152 R C 0.593 176.845 176.300 -0.080 0.000 1.110 152 R CA 1.656 57.681 56.100 -0.126 0.000 0.973 152 R CB -0.129 30.108 30.300 -0.105 0.000 0.869 152 R HN 0.329 nan 8.270 nan 0.000 0.440 153 D N 0.480 120.830 120.400 -0.084 0.000 2.350 153 D HA -0.005 4.631 4.640 -0.007 0.000 0.213 153 D C -0.372 175.896 176.300 -0.052 0.000 1.031 153 D CA 0.335 54.301 54.000 -0.057 0.000 0.861 153 D CB 0.277 41.046 40.800 -0.051 0.000 0.926 153 D HN 0.242 nan 8.370 nan 0.000 0.520 154 E N 0.222 120.389 120.200 -0.055 0.000 2.297 154 E HA -0.251 4.095 4.350 -0.007 0.000 0.228 154 E C -0.189 176.373 176.600 -0.064 0.000 1.213 154 E CA 0.516 56.902 56.400 -0.022 0.000 0.712 154 E CB -0.840 28.867 29.700 0.013 0.000 1.202 154 E HN 0.286 nan 8.360 nan 0.000 0.376 155 R N 0.044 120.484 120.500 -0.099 0.000 2.771 155 R HA 0.369 4.705 4.340 -0.007 0.000 0.274 155 R C -0.349 175.827 176.300 -0.206 0.000 0.987 155 R CA -1.058 54.962 56.100 -0.134 0.000 0.908 155 R CB 1.157 31.396 30.300 -0.102 0.000 1.213 155 R HN -0.018 nan 8.270 nan 0.000 0.468 156 N N 1.859 120.368 118.700 -0.319 0.000 2.503 156 N HA 0.117 4.853 4.740 -0.007 0.000 0.267 156 N C -0.570 174.721 175.510 -0.365 0.000 1.214 156 N CA -0.016 52.695 53.050 -0.565 0.000 0.959 156 N CB 0.853 38.594 38.487 -1.243 0.000 1.142 156 N HN 0.340 nan 8.380 nan 0.000 0.455 157 Q N -0.082 119.538 119.800 -0.299 0.000 2.458 157 Q HA 0.559 4.894 4.340 -0.007 0.000 0.282 157 Q C -0.641 175.398 176.000 0.065 0.000 1.106 157 Q CA -0.809 54.963 55.803 -0.050 0.000 0.814 157 Q CB 2.041 30.788 28.738 0.015 0.000 1.425 157 Q HN 0.719 nan 8.270 nan 0.000 0.437 158 S N -0.249 115.537 115.700 0.144 0.000 2.549 158 S HA 0.753 5.219 4.470 -0.007 0.000 0.280 158 S C -0.531 174.159 174.600 0.149 0.000 1.109 158 S CA -0.780 57.530 58.200 0.183 0.000 0.905 158 S CB 1.024 64.328 63.200 0.174 0.000 1.081 158 S HN 0.497 nan 8.310 nan 0.000 0.477 159 I N 2.361 123.022 120.570 0.151 0.000 2.355 159 I HA 0.418 4.584 4.170 -0.007 0.000 0.288 159 I C -1.010 175.142 176.117 0.059 0.000 0.999 159 I CA -0.698 60.666 61.300 0.106 0.000 1.163 159 I CB 1.257 39.356 38.000 0.165 0.000 1.316 159 I HN 0.574 nan 8.210 nan 0.000 0.454 160 I N 7.420 127.959 120.570 -0.052 0.000 2.355 160 I HA 0.290 4.456 4.170 -0.007 0.000 0.288 160 I C -0.176 175.979 176.117 0.065 0.000 0.999 160 I CA -0.864 60.432 61.300 -0.006 0.000 1.163 160 I CB 1.695 39.645 38.000 -0.082 0.000 1.316 160 I HN 0.303 nan 8.210 nan 0.000 0.454 161 V N 3.445 123.404 119.914 0.075 0.000 2.384 161 V HA 0.836 4.952 4.120 -0.007 0.000 0.287 161 V C -0.018 176.110 176.094 0.057 0.000 1.020 161 V CA -0.197 62.145 62.300 0.070 0.000 0.850 161 V CB 1.241 33.095 31.823 0.052 0.000 0.987 161 V HN 0.762 nan 8.190 nan 0.000 0.436 162 S N 3.200 118.932 115.700 0.054 0.000 2.671 162 S HA 1.076 5.542 4.470 -0.007 0.000 0.299 162 S C 0.013 174.626 174.600 0.023 0.000 1.116 162 S CA -0.229 57.995 58.200 0.040 0.000 0.912 162 S CB 1.761 64.983 63.200 0.036 0.000 1.130 162 S HN 2.622 nan 8.310 nan 0.000 0.501 163 G N 0.189 109.005 108.800 0.028 0.000 2.333 163 G HA2 0.252 4.208 3.960 -0.007 0.000 0.330 163 G HA3 0.252 4.208 3.960 -0.007 0.000 0.330 163 G C -1.406 173.507 174.900 0.023 0.000 1.465 163 G CA -1.010 44.098 45.100 0.013 0.000 0.996 163 G HN 0.807 nan 8.290 nan 0.000 0.655 164 E N -0.105 120.101 120.200 0.009 0.000 2.425 164 E HA 0.320 4.666 4.350 -0.007 0.000 0.258 164 E C 0.864 177.473 176.600 0.015 0.000 1.151 164 E CA 0.367 56.774 56.400 0.011 0.000 0.958 164 E CB 0.629 30.321 29.700 -0.014 0.000 0.968 164 E HN 0.532 nan 8.360 nan 0.000 0.451 165 S N 0.138 115.862 115.700 0.040 0.000 2.546 165 S HA 0.211 4.677 4.470 -0.007 0.000 0.290 165 S C 0.987 175.600 174.600 0.023 0.000 1.290 165 S CA 0.738 58.963 58.200 0.043 0.000 1.069 165 S CB -0.138 63.112 63.200 0.083 0.000 0.846 165 S HN 0.759 nan 8.310 nan 0.000 0.495 166 G N 3.288 112.098 108.800 0.016 0.000 2.176 166 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.253 166 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.253 166 G C 0.915 175.795 174.900 -0.032 0.000 0.979 166 G CA 0.373 45.492 45.100 0.031 0.000 0.641 166 G HN 1.410 nan 8.290 nan 0.000 0.530 167 A N -0.286 122.503 122.820 -0.052 0.000 2.014 167 A HA 0.518 4.834 4.320 -0.007 0.000 0.218 167 A C 2.554 180.062 177.584 -0.126 0.000 1.163 167 A CA 2.355 54.339 52.037 -0.090 0.000 0.652 167 A CB -0.335 18.629 19.000 -0.060 0.000 0.808 167 A HN 2.477 nan 8.150 nan 0.000 0.449 168 G N -1.289 107.448 108.800 -0.106 0.000 2.151 168 G HA2 -0.162 3.794 3.960 -0.007 0.000 0.140 168 G HA3 -0.162 3.794 3.960 -0.007 0.000 0.140 168 G C 0.759 175.627 174.900 -0.053 0.000 1.020 168 G CA 0.456 45.496 45.100 -0.099 0.000 0.688 168 G HN 0.400 nan 8.290 nan 0.000 0.500 169 K N -0.174 120.198 120.400 -0.046 0.000 2.032 169 K HA -0.072 4.244 4.320 -0.007 0.000 0.209 169 K C 2.499 179.075 176.600 -0.041 0.000 1.048 169 K CA 1.961 58.228 56.287 -0.032 0.000 0.927 169 K CB -0.244 32.230 32.500 -0.043 0.000 0.712 169 K HN 0.305 nan 8.250 nan 0.000 0.441 170 T N 0.945 115.461 114.554 -0.063 0.000 2.857 170 T HA -0.060 4.286 4.350 -0.007 0.000 0.266 170 T C 2.031 176.675 174.700 -0.093 0.000 1.048 170 T CA 0.801 62.858 62.100 -0.072 0.000 1.139 170 T CB -0.061 68.766 68.868 -0.069 0.000 0.874 170 T HN -0.065 nan 8.240 nan 0.000 0.455 171 V N 1.687 121.536 119.914 -0.108 0.000 2.287 171 V HA -0.184 3.932 4.120 -0.007 0.000 0.248 171 V C 2.690 178.711 176.094 -0.121 0.000 1.053 171 V CA 1.907 64.100 62.300 -0.178 0.000 1.027 171 V CB -0.780 30.963 31.823 -0.133 0.000 0.646 171 V HN 0.441 nan 8.190 nan 0.000 0.447 172 S N 0.218 115.917 115.700 -0.002 0.000 2.368 172 S HA -0.152 4.314 4.470 -0.007 0.000 0.225 172 S C 2.193 176.829 174.600 0.061 0.000 1.030 172 S CA 1.381 59.629 58.200 0.079 0.000 0.999 172 S CB -0.494 62.751 63.200 0.074 0.000 0.844 172 S HN 0.656 nan 8.310 nan 0.000 0.459 173 A N 1.714 124.545 122.820 0.019 0.000 1.930 173 A HA -0.072 4.244 4.320 -0.007 0.000 0.217 173 A C 2.054 179.653 177.584 0.025 0.000 1.175 173 A CA 1.248 53.305 52.037 0.034 0.000 0.627 173 A CB -0.339 18.672 19.000 0.017 0.000 0.815 173 A HN 0.411 nan 8.150 nan 0.000 0.443 174 K N -1.598 118.769 120.400 -0.055 0.000 2.103 174 K HA -0.095 4.221 4.320 -0.007 0.000 0.204 174 K C 1.768 178.330 176.600 -0.064 0.000 1.052 174 K CA 1.347 57.574 56.287 -0.102 0.000 0.945 174 K CB -0.290 32.078 32.500 -0.220 0.000 0.722 174 K HN 0.562 nan 8.250 nan 0.000 0.443 175 Y N 0.874 121.195 120.300 0.035 0.000 2.242 175 Y HA -0.134 4.412 4.550 -0.007 0.000 0.291 175 Y C 2.407 178.429 175.900 0.204 0.000 1.137 175 Y CA 0.758 58.949 58.100 0.151 0.000 1.181 175 Y CB -0.688 37.815 38.460 0.072 0.000 0.989 175 Y HN 0.059 nan 8.280 nan 0.000 0.527 176 A N -0.315 122.629 122.820 0.206 0.000 1.877 176 A HA -0.248 4.068 4.320 -0.007 0.000 0.216 176 A C 2.388 179.905 177.584 -0.111 0.000 1.186 176 A CA 1.903 53.928 52.037 -0.018 0.000 0.620 176 A CB -0.818 18.184 19.000 0.003 0.000 0.822 176 A HN 0.471 nan 8.150 nan 0.000 0.443 177 M N -1.340 118.323 119.600 0.106 0.000 2.117 177 M HA -0.158 4.318 4.480 -0.007 0.000 0.262 177 M C 2.313 178.695 176.300 0.137 0.000 1.065 177 M CA 1.981 57.403 55.300 0.203 0.000 1.114 177 M CB -0.090 32.598 32.600 0.147 0.000 1.361 177 M HN 0.441 nan 8.290 nan 0.000 0.408 178 R N -0.930 119.637 120.500 0.112 0.000 2.096 178 R HA -0.223 4.113 4.340 -0.007 0.000 0.235 178 R C 2.021 178.323 176.300 0.003 0.000 1.127 178 R CA 1.972 58.129 56.100 0.095 0.000 0.968 178 R CB -0.639 29.777 30.300 0.193 0.000 0.861 178 R HN 0.507 nan 8.270 nan 0.000 0.440 179 Y N -0.182 120.014 120.300 -0.174 0.000 2.114 179 Y HA -0.216 4.330 4.550 -0.008 0.000 0.284 179 Y C 1.541 177.276 175.900 -0.275 0.000 1.143 179 Y CA 1.909 59.771 58.100 -0.397 0.000 1.135 179 Y CB -0.312 37.831 38.460 -0.528 0.000 0.980 179 Y HN 0.012 nan 8.280 nan 0.000 0.499 180 F N 0.017 120.012 119.950 0.075 0.000 2.161 180 F HA -0.177 4.344 4.527 -0.010 0.000 0.300 180 F C 2.590 178.339 175.800 -0.085 0.000 1.089 180 F CA 1.077 59.082 58.000 0.007 0.000 1.282 180 F CB -1.470 37.644 39.000 0.190 0.000 1.010 180 F HN 0.154 nan 8.300 nan 0.000 0.485 181 A N -0.710 122.170 122.820 0.100 0.000 1.969 181 A HA -0.126 4.190 4.320 -0.007 0.000 0.218 181 A C 2.230 179.777 177.584 -0.062 0.000 1.169 181 A CA 2.119 54.169 52.037 0.021 0.000 0.635 181 A CB -1.115 17.896 19.000 0.019 0.000 0.810 181 A HN 0.368 nan 8.150 nan 0.000 0.445 182 T N -0.517 113.941 114.554 -0.160 0.000 2.814 182 T HA -0.036 4.310 4.350 -0.007 0.000 0.254 182 T C 1.919 176.469 174.700 -0.251 0.000 1.037 182 T CA 1.645 63.618 62.100 -0.211 0.000 1.143 182 T CB -0.510 68.185 68.868 -0.288 0.000 0.866 182 T HN 0.596 nan 8.240 nan 0.000 0.431 183 V N 0.914 120.587 119.914 -0.402 0.000 3.129 183 V HA 0.219 4.335 4.120 -0.007 0.000 0.259 183 V C 1.400 177.351 176.094 -0.239 0.000 1.116 183 V CA 1.191 63.261 62.300 -0.384 0.000 1.127 183 V CB -0.480 30.978 31.823 -0.607 0.000 0.742 183 V HN 0.463 nan 8.190 nan 0.000 0.474 184 S N -0.214 115.392 115.700 -0.157 0.000 2.740 184 S HA 0.603 5.069 4.470 -0.007 0.000 0.244 184 S C 0.668 175.318 174.600 0.084 0.000 1.101 184 S CA 0.090 58.309 58.200 0.031 0.000 1.123 184 S CB -0.072 63.220 63.200 0.153 0.000 1.012 184 S HN 0.827 nan 8.310 nan 0.000 0.491 185 G N 1.483 110.293 108.800 0.016 0.000 2.553 185 G HA2 0.443 4.399 3.960 -0.007 0.000 0.278 185 G HA3 0.443 4.399 3.960 -0.007 0.000 0.278 185 G C 0.231 175.143 174.900 0.020 0.000 1.349 185 G CA -0.151 44.954 45.100 0.009 0.000 1.037 185 G HN 1.586 nan 8.290 nan 0.000 0.508 186 S N -2.451 113.251 115.700 0.002 0.000 3.866 186 S HA -0.083 4.383 4.470 -0.007 0.000 0.232 186 S C 1.123 175.727 174.600 0.007 0.000 0.711 186 S CA 0.630 58.830 58.200 -0.000 0.000 1.361 186 S CB -1.278 61.919 63.200 -0.004 0.000 1.635 186 S HN 1.924 nan 8.310 nan 0.000 0.388 187 A N 2.653 125.474 122.820 0.001 0.000 2.169 187 A HA 0.456 4.772 4.320 -0.007 0.000 0.212 187 A C 1.226 178.801 177.584 -0.014 0.000 1.153 187 A CA 0.869 52.905 52.037 -0.002 0.000 0.756 187 A CB -0.337 18.657 19.000 -0.010 0.000 0.813 187 A HN 2.134 nan 8.150 nan 0.000 0.471 188 S N -2.761 112.929 115.700 -0.017 0.000 2.714 188 S HA 0.302 4.768 4.470 -0.007 0.000 0.280 188 S C -0.045 174.544 174.600 -0.018 0.000 1.200 188 S CA -0.298 57.890 58.200 -0.019 0.000 0.900 188 S CB 0.463 63.646 63.200 -0.027 0.000 1.235 188 S HN 0.064 nan 8.310 nan 0.000 0.512 189 E N 0.111 120.300 120.200 -0.018 0.000 2.476 189 E HA 0.215 4.561 4.350 -0.007 0.000 0.191 189 E C 1.415 178.004 176.600 -0.019 0.000 1.064 189 E CA 0.365 56.755 56.400 -0.016 0.000 0.866 189 E CB -0.077 29.614 29.700 -0.013 0.000 0.952 189 E HN 0.661 nan 8.360 nan 0.000 0.492 190 A N 0.650 123.456 122.820 -0.024 0.000 2.239 190 A HA -0.067 4.249 4.320 -0.007 0.000 0.209 190 A C 1.144 178.712 177.584 -0.027 0.000 1.171 190 A CA 1.030 53.050 52.037 -0.028 0.000 0.768 190 A CB -1.274 17.704 19.000 -0.037 0.000 0.790 190 A HN 0.477 nan 8.150 nan 0.000 0.478 191 N N -1.437 117.249 118.700 -0.023 0.000 2.725 191 N HA -0.176 4.560 4.740 -0.007 0.000 0.251 191 N C 0.952 176.445 175.510 -0.028 0.000 1.031 191 N CA 0.858 53.895 53.050 -0.022 0.000 0.720 191 N CB -2.470 36.007 38.487 -0.017 0.000 0.930 191 N HN 0.544 nan 8.380 nan 0.000 0.543 192 V N -0.519 119.374 119.914 -0.035 0.000 2.332 192 V HA -0.262 3.853 4.120 -0.007 0.000 0.248 192 V C 2.387 178.455 176.094 -0.044 0.000 1.055 192 V CA 2.697 64.969 62.300 -0.047 0.000 1.038 192 V CB -0.305 31.482 31.823 -0.060 0.000 0.651 192 V HN 0.880 nan 8.190 nan 0.000 0.450 193 E N -0.041 120.138 120.200 -0.035 0.000 2.072 193 E HA -0.198 4.148 4.350 -0.007 0.000 0.191 193 E C 2.217 178.806 176.600 -0.018 0.000 0.985 193 E CA 1.156 57.540 56.400 -0.026 0.000 0.801 193 E CB -0.293 29.396 29.700 -0.018 0.000 0.750 193 E HN 0.655 nan 8.360 nan 0.000 0.452 194 E N 1.044 121.234 120.200 -0.016 0.000 2.118 194 E HA -0.250 4.096 4.350 -0.007 0.000 0.195 194 E C 1.643 178.235 176.600 -0.014 0.000 0.992 194 E CA 1.174 57.568 56.400 -0.011 0.000 0.804 194 E CB 0.091 29.786 29.700 -0.009 0.000 0.741 194 E HN 0.138 nan 8.360 nan 0.000 0.458 195 K N -0.221 120.165 120.400 -0.023 0.000 2.062 195 K HA -0.078 4.238 4.320 -0.007 0.000 0.205 195 K C 2.144 178.724 176.600 -0.033 0.000 1.051 195 K CA 1.071 57.340 56.287 -0.029 0.000 0.941 195 K CB 0.065 32.543 32.500 -0.037 0.000 0.719 195 K HN 0.006 nan 8.250 nan 0.000 0.440 196 V N 1.966 121.859 119.914 -0.036 0.000 2.343 196 V HA -0.247 3.869 4.120 -0.007 0.000 0.247 196 V C 2.179 178.262 176.094 -0.019 0.000 1.051 196 V CA 1.630 63.908 62.300 -0.036 0.000 1.036 196 V CB -0.401 31.396 31.823 -0.042 0.000 0.654 196 V HN 0.294 nan 8.190 nan 0.000 0.451 197 L N 0.037 121.255 121.223 -0.009 0.000 2.141 197 L HA -0.119 4.217 4.340 -0.007 0.000 0.209 197 L C 2.594 179.463 176.870 -0.001 0.000 1.094 197 L CA 1.382 56.222 54.840 0.000 0.000 0.763 197 L CB -0.694 41.368 42.059 0.005 0.000 0.908 197 L HN 0.373 nan 8.230 nan 0.000 0.437 198 A N -0.092 122.724 122.820 -0.006 0.000 2.119 198 A HA -0.145 4.171 4.320 -0.007 0.000 0.217 198 A C 2.469 180.048 177.584 -0.008 0.000 1.153 198 A CA 1.360 53.395 52.037 -0.003 0.000 0.692 198 A CB -0.452 18.545 19.000 -0.005 0.000 0.799 198 A HN 0.521 nan 8.150 nan 0.000 0.458 199 S N 0.828 116.518 115.700 -0.017 0.000 2.419 199 S HA -0.211 4.255 4.470 -0.007 0.000 0.233 199 S C 1.699 176.298 174.600 -0.002 0.000 1.016 199 S CA 1.247 59.432 58.200 -0.025 0.000 0.974 199 S CB -0.606 62.572 63.200 -0.037 0.000 0.786 199 S HN 0.573 nan 8.310 nan 0.000 0.492 200 N N 3.339 122.047 118.700 0.013 0.000 2.025 200 N HA -0.030 4.706 4.740 -0.007 0.000 0.194 200 N C -0.818 174.722 175.510 0.050 0.000 1.044 200 N CA 1.919 54.990 53.050 0.035 0.000 0.851 200 N CB -1.771 36.727 38.487 0.017 0.000 1.036 200 N HN 0.433 nan 8.380 nan 0.000 0.422 201 P HA -0.052 nan 4.420 nan 0.000 0.218 201 P C 1.697 179.032 177.300 0.057 0.000 1.149 201 P CA 0.989 64.121 63.100 0.053 0.000 0.817 201 P CB 0.003 31.727 31.700 0.042 0.000 0.785 202 I N -1.011 119.573 120.570 0.025 0.000 2.163 202 I HA -0.210 3.956 4.170 -0.007 0.000 0.240 202 I C 2.548 178.647 176.117 -0.031 0.000 1.081 202 I CA 1.386 62.681 61.300 -0.008 0.000 1.353 202 I CB -0.654 37.316 38.000 -0.051 0.000 1.054 202 I HN -0.130 nan 8.210 nan 0.000 0.407 203 M N 0.090 119.675 119.600 -0.026 0.000 2.175 203 M HA -0.157 4.319 4.480 -0.007 0.000 0.264 203 M C 2.125 178.496 176.300 0.117 0.000 1.063 203 M CA 1.613 56.889 55.300 -0.041 0.000 1.119 203 M CB -1.157 31.483 32.600 0.066 0.000 1.377 203 M HN 0.255 nan 8.290 nan 0.000 0.415 204 E N -0.455 119.859 120.200 0.190 0.000 2.106 204 E HA -0.096 4.250 4.350 -0.007 0.000 0.192 204 E C 2.096 178.891 176.600 0.324 0.000 0.984 204 E CA 1.209 57.780 56.400 0.285 0.000 0.806 204 E CB 0.028 29.869 29.700 0.235 0.000 0.750 204 E HN 0.400 nan 8.360 nan 0.000 0.458 205 S N 1.061 116.900 115.700 0.230 0.000 2.383 205 S HA -0.116 4.350 4.470 -0.007 0.000 0.227 205 S C 2.144 176.878 174.600 0.223 0.000 1.026 205 S CA 1.115 59.467 58.200 0.253 0.000 0.981 205 S CB -0.178 63.120 63.200 0.165 0.000 0.818 205 S HN 0.392 nan 8.310 nan 0.000 0.472 206 I N -2.071 118.567 120.570 0.113 0.000 3.783 206 I HA 0.400 4.566 4.170 -0.007 0.000 0.310 206 I C 1.593 177.756 176.117 0.076 0.000 1.274 206 I CA 0.578 61.919 61.300 0.068 0.000 1.294 206 I CB -0.044 37.877 38.000 -0.133 0.000 1.051 206 I HN 0.212 nan 8.210 nan 0.000 0.435 207 G N 0.551 109.463 108.800 0.188 0.000 3.104 207 G HA2 0.247 4.203 3.960 -0.007 0.000 0.237 207 G HA3 0.247 4.203 3.960 -0.007 0.000 0.237 207 G C -0.186 175.101 174.900 0.646 0.000 1.035 207 G CA -0.200 45.056 45.100 0.261 0.000 0.844 207 G HN 0.217 nan 8.290 nan 0.000 0.531 208 N N 0.491 119.478 118.700 0.479 0.000 2.384 208 N HA 0.795 5.531 4.740 -0.007 0.000 0.301 208 N C -0.527 174.822 175.510 -0.268 0.000 1.133 208 N CA -0.094 53.083 53.050 0.212 0.000 0.853 208 N CB 2.113 40.744 38.487 0.240 0.000 1.241 208 N HN 0.240 nan 8.380 nan 0.000 0.502 209 A N 0.159 122.763 122.820 -0.361 0.000 2.594 209 A HA 0.425 4.741 4.320 -0.007 0.000 0.295 209 A C -0.994 176.476 177.584 -0.189 0.000 1.071 209 A CA -0.794 50.961 52.037 -0.469 0.000 0.685 209 A CB 1.186 19.924 19.000 -0.438 0.000 1.285 209 A HN 0.504 nan 8.150 nan 0.000 0.405 210 K N 1.703 122.051 120.400 -0.086 0.000 2.378 210 K HA 0.330 4.646 4.320 -0.007 0.000 0.288 210 K C 0.215 176.767 176.600 -0.080 0.000 1.057 210 K CA 0.736 57.008 56.287 -0.024 0.000 0.971 210 K CB 0.087 32.570 32.500 -0.029 0.000 0.975 210 K HN 0.900 nan 8.250 nan 0.000 0.475 211 T N -0.127 114.394 114.554 -0.054 0.000 2.919 211 T HA 0.139 4.485 4.350 -0.007 0.000 0.282 211 T C 1.524 176.189 174.700 -0.057 0.000 1.020 211 T CA -0.248 61.812 62.100 -0.067 0.000 0.994 211 T CB 1.260 70.099 68.868 -0.048 0.000 1.180 211 T HN 0.580 nan 8.240 nan 0.000 0.566 212 T N -1.042 113.471 114.554 -0.068 0.000 2.881 212 T HA -0.066 4.280 4.350 -0.007 0.000 0.270 212 T C 1.795 176.452 174.700 -0.071 0.000 1.068 212 T CA 0.704 62.763 62.100 -0.067 0.000 1.131 212 T CB -0.344 68.479 68.868 -0.074 0.000 0.871 212 T HN 0.640 nan 8.240 nan 0.000 0.479 213 R N 0.984 121.452 120.500 -0.054 0.000 2.173 213 R HA 0.284 4.620 4.340 -0.007 0.000 0.208 213 R C 0.272 176.564 176.300 -0.014 0.000 1.035 213 R CA 0.435 56.505 56.100 -0.050 0.000 1.004 213 R CB 0.132 30.422 30.300 -0.017 0.000 0.917 213 R HN 0.315 nan 8.270 nan 0.000 0.462 214 N N -0.179 118.525 118.700 0.006 0.000 2.455 214 N HA 0.028 4.764 4.740 -0.007 0.000 0.285 214 N C -0.939 174.596 175.510 0.043 0.000 1.080 214 N CA -0.278 52.797 53.050 0.042 0.000 0.932 214 N CB 1.655 40.171 38.487 0.049 0.000 1.610 214 N HN -0.242 nan 8.380 nan 0.000 0.493 215 D N 0.940 121.375 120.400 0.059 0.000 2.263 215 D HA -0.083 4.553 4.640 -0.007 0.000 0.208 215 D C 0.122 176.508 176.300 0.144 0.000 0.971 215 D CA 1.188 55.230 54.000 0.071 0.000 0.867 215 D CB 0.173 41.007 40.800 0.057 0.000 0.929 215 D HN 0.517 nan 8.370 nan 0.000 0.492 216 N N -0.160 118.625 118.700 0.142 0.000 2.644 216 N HA 0.017 4.753 4.740 -0.007 0.000 0.313 216 N C -1.219 174.374 175.510 0.139 0.000 1.863 216 N CA -0.129 53.055 53.050 0.222 0.000 0.918 216 N CB 0.419 39.012 38.487 0.176 0.000 1.320 216 N HN -0.276 nan 8.380 nan 0.000 0.490 217 S N -0.057 115.693 115.700 0.083 0.000 2.533 217 S HA 0.187 4.653 4.470 -0.007 0.000 0.282 217 S C -0.038 174.603 174.600 0.068 0.000 1.304 217 S CA -0.276 57.954 58.200 0.050 0.000 1.063 217 S CB 0.110 63.331 63.200 0.034 0.000 0.881 217 S HN 0.371 nan 8.310 nan 0.000 0.493 218 S N 5.442 121.156 115.700 0.023 0.000 2.455 218 S HA 0.245 4.711 4.470 -0.007 0.000 0.278 218 S C 0.431 175.045 174.600 0.023 0.000 1.216 218 S CA -0.685 57.517 58.200 0.003 0.000 1.055 218 S CB 0.316 63.355 63.200 -0.268 0.000 0.939 218 S HN 0.568 nan 8.310 nan 0.000 0.494 219 R N 2.755 123.438 120.500 0.306 0.000 2.893 219 R HA 0.319 4.655 4.340 -0.007 0.000 0.317 219 R C -0.469 176.151 176.300 0.533 0.000 1.239 219 R CA -0.201 56.138 56.100 0.399 0.000 1.128 219 R CB -1.231 29.316 30.300 0.410 0.000 1.377 219 R HN 0.730 nan 8.270 nan 0.000 0.583 220 F N -4.163 115.809 119.950 0.037 0.000 2.719 220 F HA 0.695 5.218 4.527 -0.006 0.000 0.309 220 F C -0.400 175.342 175.800 -0.096 0.000 1.138 220 F CA -1.643 56.398 58.000 0.069 0.000 0.943 220 F CB 0.778 39.839 39.000 0.102 0.000 1.304 220 F HN -0.072 nan 8.300 nan 0.000 0.445 221 G N 1.330 110.125 108.800 -0.007 0.000 2.389 221 G HA2 0.565 4.521 3.960 -0.007 0.000 0.317 221 G HA3 0.565 4.521 3.960 -0.007 0.000 0.317 221 G C -1.944 173.066 174.900 0.183 0.000 1.137 221 G CA -0.948 44.128 45.100 -0.041 0.000 0.870 221 G HN 0.876 nan 8.290 nan 0.000 0.496 222 K N 0.445 120.899 120.400 0.090 0.000 2.443 222 K HA 0.426 4.742 4.320 -0.007 0.000 0.252 222 K C -2.046 174.738 176.600 0.307 0.000 0.933 222 K CA -0.890 55.541 56.287 0.240 0.000 0.792 222 K CB 2.024 34.588 32.500 0.107 0.000 1.185 222 K HN 0.494 nan 8.250 nan 0.000 0.425 223 Y N 5.274 125.735 120.300 0.268 0.000 2.328 223 Y HA 0.487 5.032 4.550 -0.008 0.000 0.337 223 Y C -1.421 174.550 175.900 0.118 0.000 0.966 223 Y CA -1.045 57.171 58.100 0.192 0.000 1.136 223 Y CB 0.878 39.491 38.460 0.255 0.000 1.170 223 Y HN 0.584 nan 8.280 nan 0.000 0.470 224 I N 6.477 126.750 120.570 -0.495 0.000 2.418 224 I HA 0.351 4.517 4.170 -0.007 0.000 0.287 224 I C -1.061 174.688 176.117 -0.614 0.000 1.008 224 I CA -0.533 60.513 61.300 -0.423 0.000 1.104 224 I CB 1.002 38.910 38.000 -0.153 0.000 1.264 224 I HN 0.747 nan 8.210 nan 0.000 0.438 225 E N 8.011 127.875 120.200 -0.561 0.000 2.081 225 E HA 0.373 4.719 4.350 -0.007 0.000 0.281 225 E C -0.992 175.491 176.600 -0.195 0.000 0.986 225 E CA -0.601 55.562 56.400 -0.395 0.000 0.796 225 E CB 0.870 30.317 29.700 -0.423 0.000 1.085 225 E HN 0.570 nan 8.360 nan 0.000 0.398 226 I N 3.931 124.438 120.570 -0.106 0.000 2.352 226 I HA 0.260 4.426 4.170 -0.007 0.000 0.290 226 I C 0.820 176.804 176.117 -0.221 0.000 1.036 226 I CA -0.328 60.854 61.300 -0.197 0.000 1.336 226 I CB 1.354 39.213 38.000 -0.235 0.000 1.407 226 I HN 0.503 nan 8.210 nan 0.000 0.497 227 G N 6.042 114.670 108.800 -0.287 0.000 2.377 227 G HA2 0.634 4.590 3.960 -0.007 0.000 0.299 227 G HA3 0.634 4.590 3.960 -0.007 0.000 0.299 227 G C -1.037 173.627 174.900 -0.393 0.000 1.150 227 G CA -0.228 44.778 45.100 -0.156 0.000 0.847 227 G HN 0.365 nan 8.290 nan 0.000 0.501 228 F N 0.473 120.484 119.950 0.101 0.000 2.563 228 F HA 0.355 4.882 4.527 -0.001 0.000 0.316 228 F C 0.347 176.184 175.800 0.060 0.000 1.076 228 F CA -0.902 57.158 58.000 0.100 0.000 0.921 228 F CB 2.273 41.384 39.000 0.184 0.000 1.209 228 F HN 0.591 nan 8.300 nan 0.000 0.462 229 D N 0.633 121.130 120.400 0.162 0.000 2.478 229 D HA 0.297 4.933 4.640 -0.007 0.000 0.274 229 D C 0.979 177.151 176.300 -0.213 0.000 1.234 229 D CA -0.314 53.694 54.000 0.013 0.000 1.069 229 D CB 0.253 41.035 40.800 -0.029 0.000 1.113 229 D HN 0.516 nan 8.370 nan 0.000 0.571 230 K N -0.663 119.501 120.400 -0.394 0.000 2.439 230 K HA -0.008 4.308 4.320 -0.007 0.000 0.197 230 K C 1.861 177.959 176.600 -0.837 0.000 1.041 230 K CA 0.844 56.594 56.287 -0.894 0.000 0.970 230 K CB -0.781 31.324 32.500 -0.658 0.000 0.773 230 K HN 0.479 nan 8.250 nan 0.000 0.479 231 R N -1.130 119.086 120.500 -0.473 0.000 2.388 231 R HA 0.197 4.533 4.340 -0.007 0.000 0.247 231 R C -0.688 175.556 176.300 -0.093 0.000 0.931 231 R CA -0.330 55.607 56.100 -0.272 0.000 1.082 231 R CB -0.363 29.881 30.300 -0.093 0.000 1.135 231 R HN 0.527 nan 8.270 nan 0.000 0.525 232 Y N 0.167 120.482 120.300 0.026 0.000 3.689 232 Y HA -0.320 4.229 4.550 -0.001 0.000 0.221 232 Y C -0.104 176.016 175.900 0.366 0.000 1.247 232 Y CA 0.155 58.313 58.100 0.096 0.000 1.671 232 Y CB -1.923 36.423 38.460 -0.190 0.000 1.521 232 Y HN 0.162 nan 8.280 nan 0.000 0.632 233 R N 0.345 121.073 120.500 0.379 0.000 2.540 233 R HA 0.650 4.986 4.340 -0.007 0.000 0.287 233 R C 0.107 176.579 176.300 0.287 0.000 0.980 233 R CA -1.123 55.175 56.100 0.331 0.000 0.966 233 R CB 1.481 31.866 30.300 0.142 0.000 1.106 233 R HN 0.161 nan 8.270 nan 0.000 0.480 234 I N 4.021 124.672 120.570 0.135 0.000 2.618 234 I HA -0.033 4.133 4.170 -0.007 0.000 0.284 234 I C 1.437 177.483 176.117 -0.118 0.000 1.146 234 I CA 0.536 61.726 61.300 -0.183 0.000 1.425 234 I CB 0.548 38.423 38.000 -0.208 0.000 1.383 234 I HN 0.710 nan 8.210 nan 0.000 0.562 235 I N 2.153 122.624 120.570 -0.165 0.000 4.240 235 I HA 0.613 4.779 4.170 -0.007 0.000 0.331 235 I C 0.650 176.686 176.117 -0.134 0.000 1.381 235 I CA -0.173 61.058 61.300 -0.116 0.000 1.136 235 I CB 0.500 38.449 38.000 -0.086 0.000 1.137 235 I HN 0.684 nan 8.210 nan 0.000 0.411 236 G N 1.256 109.955 108.800 -0.168 0.000 2.350 236 G HA2 0.588 4.544 3.960 -0.007 0.000 0.276 236 G HA3 0.588 4.544 3.960 -0.007 0.000 0.276 236 G C -1.876 172.930 174.900 -0.156 0.000 1.313 236 G CA -0.108 44.908 45.100 -0.141 0.000 0.903 236 G HN 0.709 nan 8.290 nan 0.000 0.490 237 A N -0.875 121.874 122.820 -0.118 0.000 2.586 237 A HA 0.869 5.185 4.320 -0.007 0.000 0.290 237 A C -1.156 176.368 177.584 -0.100 0.000 1.086 237 A CA 0.114 52.077 52.037 -0.123 0.000 0.665 237 A CB 1.763 20.689 19.000 -0.123 0.000 1.279 237 A HN 1.756 nan 8.150 nan 0.000 0.423 238 N N -0.203 118.425 118.700 -0.120 0.000 2.287 238 N HA 0.626 5.362 4.740 -0.007 0.000 0.289 238 N C -1.036 174.403 175.510 -0.118 0.000 1.066 238 N CA -0.326 52.660 53.050 -0.106 0.000 0.841 238 N CB 1.665 40.098 38.487 -0.090 0.000 1.599 238 N HN 0.821 nan 8.380 nan 0.000 0.476 239 M N 2.807 122.355 119.600 -0.087 0.000 2.383 239 M HA 0.546 5.022 4.480 -0.007 0.000 0.325 239 M C -1.256 175.038 176.300 -0.010 0.000 1.092 239 M CA -0.570 54.699 55.300 -0.051 0.000 0.961 239 M CB 1.222 33.792 32.600 -0.049 0.000 1.672 239 M HN 0.495 nan 8.290 nan 0.000 0.438 240 R N 1.955 122.497 120.500 0.069 0.000 2.637 240 R HA 0.678 5.014 4.340 -0.007 0.000 0.291 240 R C -0.787 175.473 176.300 -0.067 0.000 0.963 240 R CA -0.707 55.385 56.100 -0.013 0.000 0.901 240 R CB 2.321 32.654 30.300 0.056 0.000 1.160 240 R HN 0.785 nan 8.270 nan 0.000 0.457 241 T N -1.151 113.259 114.554 -0.239 0.000 2.924 241 T HA 0.658 5.004 4.350 -0.007 0.000 0.291 241 T C -0.975 173.482 174.700 -0.405 0.000 1.045 241 T CA -0.783 61.300 62.100 -0.029 0.000 1.015 241 T CB 1.210 70.295 68.868 0.361 0.000 1.103 241 T HN 0.450 nan 8.240 nan 0.000 0.496 242 Y N 0.117 120.630 120.300 0.355 0.000 2.513 242 Y HA 0.551 5.097 4.550 -0.007 0.000 0.340 242 Y C 0.223 176.301 175.900 0.296 0.000 1.055 242 Y CA -1.825 56.466 58.100 0.319 0.000 1.020 242 Y CB 1.715 40.386 38.460 0.351 0.000 1.301 242 Y HN 0.800 nan 8.280 nan 0.000 0.453 243 L N 1.921 123.345 121.223 0.336 0.000 3.660 243 L HA -0.245 4.091 4.340 -0.007 0.000 0.440 243 L C -0.461 176.565 176.870 0.259 0.000 1.262 243 L CA 0.028 54.984 54.840 0.195 0.000 0.837 243 L CB -1.018 41.135 42.059 0.156 0.000 1.689 243 L HN 0.514 nan 8.230 nan 0.000 0.890 244 L N 1.314 122.620 121.223 0.138 0.000 2.540 244 L HA 0.052 4.388 4.340 -0.007 0.000 0.276 244 L C 1.205 178.137 176.870 0.103 0.000 1.212 244 L CA 0.760 55.618 54.840 0.029 0.000 0.893 244 L CB 0.643 42.479 42.059 -0.372 0.000 1.138 244 L HN 0.218 nan 8.230 nan 0.000 0.491 245 E N 4.302 124.633 120.200 0.217 0.000 1.802 245 E HA 0.006 4.352 4.350 -0.007 0.000 0.265 245 E C 0.584 177.302 176.600 0.197 0.000 1.168 245 E CA -0.010 56.508 56.400 0.196 0.000 1.033 245 E CB 0.275 30.105 29.700 0.216 0.000 1.095 245 E HN 0.685 nan 8.360 nan 0.000 0.436 246 K N 0.751 121.222 120.400 0.118 0.000 2.147 246 K HA -0.146 4.170 4.320 -0.007 0.000 0.205 246 K C 2.114 178.757 176.600 0.072 0.000 1.049 246 K CA 1.437 57.787 56.287 0.105 0.000 0.936 246 K CB 0.034 32.584 32.500 0.083 0.000 0.722 246 K HN 0.412 nan 8.250 nan 0.000 0.446 247 S N 1.154 116.887 115.700 0.055 0.000 2.419 247 S HA -0.216 4.250 4.470 -0.007 0.000 0.235 247 S C 1.992 176.613 174.600 0.035 0.000 1.019 247 S CA 1.155 59.374 58.200 0.032 0.000 0.982 247 S CB -0.253 62.965 63.200 0.029 0.000 0.789 247 S HN 0.277 nan 8.310 nan 0.000 0.490 248 R N 0.837 121.347 120.500 0.017 0.000 2.148 248 R HA 0.019 4.355 4.340 -0.007 0.000 0.227 248 R C 1.879 178.082 176.300 -0.161 0.000 1.103 248 R CA 1.114 57.154 56.100 -0.101 0.000 0.983 248 R CB -0.546 29.575 30.300 -0.298 0.000 0.874 248 R HN 0.383 nan 8.270 nan 0.000 0.451 249 V N 0.498 120.345 119.914 -0.112 0.000 2.380 249 V HA -0.229 3.887 4.120 -0.007 0.000 0.251 249 V C 1.991 177.744 176.094 -0.568 0.000 1.063 249 V CA 1.957 64.091 62.300 -0.277 0.000 1.055 249 V CB -0.014 31.659 31.823 -0.250 0.000 0.657 249 V HN 0.518 nan 8.190 nan 0.000 0.455 250 V N -5.204 114.426 119.914 -0.474 0.000 3.477 250 V HA 0.481 4.597 4.120 -0.007 0.000 0.297 250 V C -0.008 175.991 176.094 -0.160 0.000 1.433 250 V CA -0.202 61.721 62.300 -0.629 0.000 1.052 250 V CB 0.402 31.944 31.823 -0.468 0.000 0.895 250 V HN 0.269 nan 8.190 nan 0.000 0.438 251 F N 1.242 121.050 119.950 -0.237 0.000 2.596 251 F HA 0.834 5.357 4.527 -0.007 0.000 0.311 251 F C -1.312 174.407 175.800 -0.136 0.000 1.116 251 F CA -0.607 57.305 58.000 -0.146 0.000 0.957 251 F CB 2.194 41.136 39.000 -0.096 0.000 1.250 251 F HN 0.059 nan 8.300 nan 0.000 0.444 252 Q N 3.999 123.118 119.800 -1.135 0.000 2.331 252 Q HA 0.768 5.104 4.340 -0.007 0.000 0.272 252 Q C -0.854 174.392 176.000 -1.256 0.000 1.062 252 Q CA -0.819 54.383 55.803 -1.002 0.000 0.806 252 Q CB 2.268 30.734 28.738 -0.452 0.000 1.312 252 Q HN 0.886 nan 8.270 nan 0.000 0.431 253 A N 1.090 123.399 122.820 -0.850 0.000 2.296 253 A HA 0.602 4.918 4.320 -0.007 0.000 0.264 253 A C 0.150 177.589 177.584 -0.243 0.000 1.097 253 A CA 0.145 51.948 52.037 -0.389 0.000 0.811 253 A CB -0.243 18.682 19.000 -0.124 0.000 1.072 253 A HN 0.838 nan 8.150 nan 0.000 0.495 254 E N -0.302 119.821 120.200 -0.129 0.000 2.502 254 E HA 0.308 4.654 4.350 -0.007 0.000 0.261 254 E C 0.489 177.036 176.600 -0.088 0.000 0.974 254 E CA 0.638 56.985 56.400 -0.089 0.000 0.936 254 E CB -0.696 28.977 29.700 -0.044 0.000 0.926 254 E HN 0.777 nan 8.360 nan 0.000 0.459 255 E N -0.469 119.684 120.200 -0.078 0.000 3.916 255 E HA -0.179 4.167 4.350 -0.007 0.000 0.331 255 E C -0.194 176.350 176.600 -0.094 0.000 0.729 255 E CA 1.258 57.615 56.400 -0.071 0.000 1.222 255 E CB -0.990 28.678 29.700 -0.053 0.000 1.633 255 E HN 0.836 nan 8.360 nan 0.000 0.437 256 E N 0.432 120.556 120.200 -0.127 0.000 2.212 256 E HA 0.509 4.855 4.350 -0.007 0.000 0.270 256 E C 0.044 176.552 176.600 -0.155 0.000 0.956 256 E CA -0.669 55.643 56.400 -0.147 0.000 0.825 256 E CB 1.714 31.308 29.700 -0.177 0.000 1.167 256 E HN 0.043 nan 8.360 nan 0.000 0.400 257 R N 1.235 121.639 120.500 -0.161 0.000 2.828 257 R HA 0.304 4.640 4.340 -0.007 0.000 0.264 257 R C 0.323 176.587 176.300 -0.061 0.000 1.022 257 R CA -0.928 55.093 56.100 -0.132 0.000 1.021 257 R CB 0.987 31.069 30.300 -0.365 0.000 1.163 257 R HN 0.450 nan 8.270 nan 0.000 0.494 258 N N 0.460 119.268 118.700 0.179 0.000 2.229 258 N HA -0.047 4.689 4.740 -0.007 0.000 0.242 258 N C -0.569 175.039 175.510 0.164 0.000 1.327 258 N CA 0.367 53.480 53.050 0.105 0.000 0.896 258 N CB 0.195 38.757 38.487 0.124 0.000 1.129 258 N HN 0.226 nan 8.380 nan 0.000 0.490 259 Y N 1.208 121.671 120.300 0.273 0.000 2.805 259 Y HA -0.081 4.465 4.550 -0.007 0.000 0.337 259 Y C 2.005 178.104 175.900 0.331 0.000 1.252 259 Y CA 0.314 58.523 58.100 0.182 0.000 1.515 259 Y CB 0.187 38.729 38.460 0.137 0.000 1.305 259 Y HN 0.512 nan 8.280 nan 0.000 0.600 260 H N 2.027 121.352 119.070 0.425 0.000 2.390 260 H HA -0.224 4.328 4.556 -0.007 0.000 0.298 260 H C 2.287 177.818 175.328 0.337 0.000 1.106 260 H CA 2.155 58.417 56.048 0.357 0.000 1.297 260 H CB -0.285 29.616 29.762 0.232 0.000 1.375 260 H HN 0.808 nan 8.280 nan 0.000 0.509 261 I N 0.299 121.065 120.570 0.325 0.000 2.335 261 I HA -0.282 3.884 4.170 -0.007 0.000 0.251 261 I C 1.701 177.845 176.117 0.045 0.000 1.129 261 I CA 0.974 62.352 61.300 0.129 0.000 1.402 261 I CB -0.210 37.793 38.000 0.005 0.000 1.069 261 I HN -0.060 nan 8.210 nan 0.000 0.424 262 F N -0.252 119.781 119.950 0.137 0.000 2.186 262 F HA -0.175 4.348 4.527 -0.007 0.000 0.299 262 F C 1.935 177.596 175.800 -0.233 0.000 1.090 262 F CA 1.465 59.397 58.000 -0.114 0.000 1.307 262 F CB -0.928 37.906 39.000 -0.278 0.000 1.019 262 F HN 0.102 nan 8.300 nan 0.000 0.489 263 Y N -0.432 120.033 120.300 0.276 0.000 2.337 263 Y HA -0.105 4.441 4.550 -0.007 0.000 0.293 263 Y C 2.351 178.330 175.900 0.131 0.000 1.123 263 Y CA 0.688 58.902 58.100 0.190 0.000 1.201 263 Y CB -0.873 37.695 38.460 0.180 0.000 1.011 263 Y HN 0.069 nan 8.280 nan 0.000 0.545 264 Q N -0.410 119.533 119.800 0.238 0.000 2.084 264 Q HA -0.188 4.148 4.340 -0.007 0.000 0.202 264 Q C 2.097 178.128 176.000 0.053 0.000 0.978 264 Q CA 1.511 57.393 55.803 0.133 0.000 0.844 264 Q CB -0.314 28.496 28.738 0.119 0.000 0.898 264 Q HN 0.385 nan 8.270 nan 0.000 0.426 265 L N 0.039 121.257 121.223 -0.008 0.000 2.005 265 L HA -0.136 4.200 4.340 -0.007 0.000 0.207 265 L C 2.152 178.998 176.870 -0.041 0.000 1.072 265 L CA 1.631 56.386 54.840 -0.141 0.000 0.744 265 L CB -0.678 41.267 42.059 -0.190 0.000 0.895 265 L HN 0.280 nan 8.230 nan 0.000 0.433 266 C N -0.548 118.770 119.300 0.030 0.000 2.422 266 C HA -0.076 4.380 4.460 -0.007 0.000 0.279 266 C C 2.924 177.978 174.990 0.107 0.000 1.305 266 C CA 0.606 59.679 59.018 0.091 0.000 1.757 266 C CB -1.564 26.253 27.740 0.128 0.000 1.962 266 C HN 0.668 nan 8.230 nan 0.000 0.499 267 A N -0.043 122.845 122.820 0.114 0.000 2.067 267 A HA -0.060 4.256 4.320 -0.007 0.000 0.219 267 A C 2.009 179.650 177.584 0.095 0.000 1.158 267 A CA 1.626 53.727 52.037 0.108 0.000 0.661 267 A CB -0.345 18.724 19.000 0.116 0.000 0.801 267 A HN 0.555 nan 8.150 nan 0.000 0.452 268 S N -0.265 115.502 115.700 0.113 0.000 2.614 268 S HA 0.391 4.857 4.470 -0.007 0.000 0.230 268 S C 1.636 176.368 174.600 0.221 0.000 0.952 268 S CA 0.289 58.587 58.200 0.164 0.000 0.949 268 S CB 0.255 63.616 63.200 0.268 0.000 0.786 268 S HN 0.700 nan 8.310 nan 0.000 0.478 269 A N 1.506 124.413 122.820 0.145 0.000 2.024 269 A HA 0.102 4.418 4.320 -0.007 0.000 0.220 269 A C 2.092 179.748 177.584 0.120 0.000 1.164 269 A CA 1.480 53.599 52.037 0.136 0.000 0.643 269 A CB -0.523 18.528 19.000 0.086 0.000 0.806 269 A HN 0.561 nan 8.150 nan 0.000 0.451 270 A N -0.885 121.984 122.820 0.081 0.000 2.275 270 A HA 0.452 4.768 4.320 -0.007 0.000 0.212 270 A C 0.765 178.359 177.584 0.017 0.000 1.201 270 A CA -0.327 51.734 52.037 0.041 0.000 0.843 270 A CB -0.279 18.734 19.000 0.023 0.000 0.873 270 A HN 0.409 nan 8.150 nan 0.000 0.492 271 L N 0.394 121.622 121.223 0.009 0.000 2.455 271 L HA 0.099 4.435 4.340 -0.007 0.000 0.272 271 L C -1.349 175.461 176.870 -0.101 0.000 1.174 271 L CA -1.437 53.338 54.840 -0.108 0.000 0.869 271 L CB 0.645 42.521 42.059 -0.305 0.000 1.130 271 L HN 0.101 nan 8.230 nan 0.000 0.474 272 P HA -0.222 nan 4.420 nan 0.000 0.215 272 P C 1.261 178.521 177.300 -0.067 0.000 1.157 272 P CA 1.132 64.193 63.100 -0.064 0.000 0.874 272 P CB 0.000 31.662 31.700 -0.065 0.000 0.790 273 E N -0.867 119.236 120.200 -0.163 0.000 2.267 273 E HA -0.180 4.166 4.350 -0.007 0.000 0.197 273 E C 0.793 177.420 176.600 0.045 0.000 0.998 273 E CA 1.225 57.538 56.400 -0.145 0.000 0.830 273 E CB -0.897 28.630 29.700 -0.287 0.000 0.751 273 E HN 0.244 nan 8.360 nan 0.000 0.491 274 F N 1.179 121.120 119.950 -0.015 0.000 2.641 274 F HA 0.330 4.853 4.527 -0.007 0.000 0.302 274 F C 1.950 177.750 175.800 -0.000 0.000 1.098 274 F CA -0.954 57.038 58.000 -0.013 0.000 1.318 274 F CB -0.075 38.898 39.000 -0.044 0.000 1.035 274 F HN -0.040 nan 8.300 nan 0.000 0.551 275 K N 0.814 121.306 120.400 0.153 0.000 2.044 275 K HA -0.207 4.109 4.320 -0.007 0.000 0.210 275 K C 1.969 178.614 176.600 0.075 0.000 1.049 275 K CA 2.191 58.531 56.287 0.087 0.000 0.927 275 K CB -0.157 32.368 32.500 0.042 0.000 0.713 275 K HN 0.326 nan 8.250 nan 0.000 0.443 276 T N -0.856 113.739 114.554 0.068 0.000 3.113 276 T HA -0.028 4.318 4.350 -0.007 0.000 0.263 276 T C 1.484 176.207 174.700 0.038 0.000 1.143 276 T CA 0.357 62.477 62.100 0.032 0.000 1.090 276 T CB 0.012 68.882 68.868 0.003 0.000 0.922 276 T HN 0.020 nan 8.240 nan 0.000 0.521 277 L N 0.948 122.219 121.223 0.080 0.000 2.478 277 L HA 0.235 4.571 4.340 -0.007 0.000 0.223 277 L C 1.441 178.431 176.870 0.201 0.000 1.140 277 L CA 0.523 55.423 54.840 0.101 0.000 0.842 277 L CB -1.297 40.785 42.059 0.038 0.000 0.953 277 L HN 0.229 nan 8.230 nan 0.000 0.452 278 R N -0.340 120.247 120.500 0.145 0.000 3.301 278 R HA -0.184 4.152 4.340 -0.007 0.000 0.249 278 R C 0.280 176.758 176.300 0.296 0.000 0.964 278 R CA 0.340 56.532 56.100 0.154 0.000 0.653 278 R CB -3.357 26.985 30.300 0.069 0.000 1.043 278 R HN 0.306 nan 8.270 nan 0.000 0.454 279 L N -0.096 121.261 121.223 0.223 0.000 2.349 279 L HA 0.604 4.940 4.340 -0.007 0.000 0.275 279 L C 1.638 178.545 176.870 0.062 0.000 1.115 279 L CA 0.448 55.444 54.840 0.261 0.000 0.820 279 L CB 1.331 43.490 42.059 0.167 0.000 1.135 279 L HN 0.462 nan 8.230 nan 0.000 0.445 280 G N 1.568 110.317 108.800 -0.086 0.000 2.532 280 G HA2 0.253 4.209 3.960 -0.007 0.000 0.291 280 G HA3 0.253 4.209 3.960 -0.007 0.000 0.291 280 G C -0.277 174.617 174.900 -0.010 0.000 1.349 280 G CA -0.713 44.152 45.100 -0.391 0.000 1.038 280 G HN 0.753 nan 8.290 nan 0.000 0.518 281 N N -1.389 117.302 118.700 -0.015 0.000 2.327 281 N HA 0.370 5.106 4.740 -0.007 0.000 0.257 281 N C 1.223 176.841 175.510 0.181 0.000 1.281 281 N CA 0.281 53.389 53.050 0.097 0.000 0.942 281 N CB 0.596 39.127 38.487 0.074 0.000 1.199 281 N HN 0.467 nan 8.380 nan 0.000 0.532 282 A N -0.675 122.264 122.820 0.198 0.000 2.066 282 A HA -0.099 4.217 4.320 -0.007 0.000 0.218 282 A C 1.450 179.158 177.584 0.205 0.000 1.157 282 A CA 0.824 52.997 52.037 0.227 0.000 0.670 282 A CB -0.734 18.466 19.000 0.333 0.000 0.804 282 A HN 0.694 nan 8.150 nan 0.000 0.453 283 N N -1.623 117.170 118.700 0.155 0.000 2.494 283 N HA -0.075 4.661 4.740 -0.007 0.000 0.182 283 N C 1.146 176.688 175.510 0.054 0.000 1.076 283 N CA 0.765 53.877 53.050 0.102 0.000 0.908 283 N CB -0.404 38.130 38.487 0.079 0.000 0.967 283 N HN 0.713 nan 8.380 nan 0.000 0.449 284 Y N 0.133 120.349 120.300 -0.139 0.000 2.337 284 Y HA 0.100 4.646 4.550 -0.007 0.000 0.293 284 Y C -0.151 175.473 175.900 -0.460 0.000 1.123 284 Y CA 0.532 58.417 58.100 -0.357 0.000 1.201 284 Y CB 0.057 38.171 38.460 -0.577 0.000 1.011 284 Y HN -0.225 nan 8.280 nan 0.000 0.545 285 F N -0.251 119.699 119.950 -0.001 0.000 2.408 285 F HA 0.227 4.750 4.527 -0.007 0.000 0.344 285 F C 1.458 177.209 175.800 -0.082 0.000 1.112 285 F CA -0.821 57.118 58.000 -0.102 0.000 1.096 285 F CB 0.778 39.717 39.000 -0.101 0.000 1.129 285 F HN -0.018 nan 8.300 nan 0.000 0.486 286 H N 2.646 121.692 119.070 -0.040 0.000 2.357 286 H HA -0.262 4.290 4.556 -0.007 0.000 0.296 286 H C 1.412 176.786 175.328 0.076 0.000 1.108 286 H CA 2.252 58.272 56.048 -0.047 0.000 1.273 286 H CB -0.125 29.552 29.762 -0.142 0.000 1.367 286 H HN 0.553 nan 8.280 nan 0.000 0.498 287 Y N -0.058 120.120 120.300 -0.203 0.000 2.561 287 Y HA 0.023 4.570 4.550 -0.006 0.000 0.291 287 Y C 2.245 177.944 175.900 -0.334 0.000 1.141 287 Y CA 1.310 59.191 58.100 -0.364 0.000 1.303 287 Y CB -0.506 37.721 38.460 -0.388 0.000 1.015 287 Y HN 0.536 nan 8.280 nan 0.000 0.547 288 T N -4.003 110.519 114.554 -0.053 0.000 3.003 288 T HA 0.101 4.447 4.350 -0.007 0.000 0.261 288 T C 1.315 176.087 174.700 0.121 0.000 1.003 288 T CA -0.161 61.916 62.100 -0.038 0.000 0.917 288 T CB 0.047 68.772 68.868 -0.237 0.000 1.084 288 T HN 0.371 nan 8.240 nan 0.000 0.522 289 K N 0.830 121.270 120.400 0.067 0.000 2.354 289 K HA 0.258 4.574 4.320 -0.007 0.000 0.194 289 K C 1.751 178.367 176.600 0.026 0.000 1.038 289 K CA -0.131 56.202 56.287 0.076 0.000 1.052 289 K CB 0.053 32.593 32.500 0.067 0.000 0.861 289 K HN 0.198 nan 8.250 nan 0.000 0.535 290 Q N 0.914 120.697 119.800 -0.029 0.000 2.226 290 Q HA -0.059 4.277 4.340 -0.007 0.000 0.204 290 Q C 1.943 177.888 176.000 -0.093 0.000 0.975 290 Q CA 1.613 57.375 55.803 -0.067 0.000 0.866 290 Q CB -0.077 28.566 28.738 -0.159 0.000 0.915 290 Q HN 0.605 nan 8.270 nan 0.000 0.440 291 G N -0.441 108.299 108.800 -0.099 0.000 2.572 291 G HA2 0.095 4.051 3.960 -0.007 0.000 0.216 291 G HA3 0.095 4.051 3.960 -0.007 0.000 0.216 291 G C 0.901 175.769 174.900 -0.053 0.000 1.133 291 G CA 0.280 45.318 45.100 -0.104 0.000 0.791 291 G HN 0.470 nan 8.290 nan 0.000 0.538 292 G N -0.551 108.238 108.800 -0.019 0.000 2.249 292 G HA2 -0.152 3.804 3.960 -0.007 0.000 0.273 292 G HA3 -0.152 3.804 3.960 -0.007 0.000 0.273 292 G C 0.366 175.263 174.900 -0.006 0.000 1.036 292 G CA 0.778 45.876 45.100 -0.002 0.000 0.824 292 G HN 1.236 nan 8.290 nan 0.000 0.504 293 S N 0.061 115.753 115.700 -0.013 0.000 2.407 293 S HA 0.569 5.035 4.470 -0.007 0.000 0.166 293 S C -0.426 174.139 174.600 -0.059 0.000 1.445 293 S CA -0.031 58.146 58.200 -0.038 0.000 1.260 293 S CB 0.950 64.109 63.200 -0.068 0.000 1.401 293 S HN 0.160 nan 8.310 nan 0.000 0.379 294 P HA 0.029 nan 4.420 nan 0.000 0.222 294 P C 0.199 177.481 177.300 -0.030 0.000 1.147 294 P CA 0.664 63.800 63.100 0.059 0.000 0.790 294 P CB 0.153 31.935 31.700 0.138 0.000 0.780 295 V N 0.856 120.749 119.914 -0.035 0.000 2.680 295 V HA 0.328 4.444 4.120 -0.007 0.000 0.309 295 V C 0.321 176.383 176.094 -0.053 0.000 1.052 295 V CA -0.925 61.356 62.300 -0.031 0.000 0.908 295 V CB 2.430 34.258 31.823 0.009 0.000 1.001 295 V HN -0.175 nan 8.190 nan 0.000 0.431 296 I N 2.925 123.464 120.570 -0.052 0.000 2.336 296 I HA 0.296 4.462 4.170 -0.007 0.000 0.292 296 I C -0.177 175.932 176.117 -0.014 0.000 0.991 296 I CA -0.682 60.596 61.300 -0.037 0.000 1.227 296 I CB 1.219 39.194 38.000 -0.041 0.000 1.366 296 I HN 0.544 nan 8.210 nan 0.000 0.466 297 D N 6.056 126.454 120.400 -0.003 0.000 2.662 297 D HA 0.037 4.673 4.640 -0.007 0.000 0.237 297 D C 1.202 177.509 176.300 0.012 0.000 1.154 297 D CA 1.431 55.437 54.000 0.010 0.000 0.861 297 D CB 0.639 41.449 40.800 0.017 0.000 1.146 297 D HN 0.969 nan 8.370 nan 0.000 0.518 298 G N 2.230 111.038 108.800 0.014 0.000 2.176 298 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.253 298 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.253 298 G C 0.269 175.173 174.900 0.006 0.000 0.979 298 G CA -0.300 44.809 45.100 0.015 0.000 0.641 298 G HN 0.491 nan 8.290 nan 0.000 0.530 299 I N 1.414 121.981 120.570 -0.006 0.000 2.354 299 I HA 0.381 4.547 4.170 -0.007 0.000 0.292 299 I C -0.755 175.359 176.117 -0.004 0.000 0.989 299 I CA -1.204 60.084 61.300 -0.020 0.000 1.188 299 I CB 1.606 39.571 38.000 -0.059 0.000 1.342 299 I HN 0.062 nan 8.210 nan 0.000 0.457 300 D N 6.008 126.411 120.400 0.004 0.000 2.443 300 D HA 0.133 4.769 4.640 -0.007 0.000 0.221 300 D C 0.658 176.975 176.300 0.028 0.000 1.097 300 D CA -0.193 53.819 54.000 0.020 0.000 0.865 300 D CB 1.124 41.937 40.800 0.022 0.000 1.034 300 D HN 0.366 nan 8.370 nan 0.000 0.511 301 D N 2.793 123.222 120.400 0.048 0.000 2.178 301 D HA -0.145 4.491 4.640 -0.007 0.000 0.201 301 D C 1.678 178.024 176.300 0.076 0.000 0.980 301 D CA 0.819 54.864 54.000 0.076 0.000 0.842 301 D CB 0.308 41.190 40.800 0.137 0.000 0.948 301 D HN 0.565 nan 8.370 nan 0.000 0.472 302 A N 1.254 124.114 122.820 0.066 0.000 1.898 302 A HA -0.176 4.140 4.320 -0.007 0.000 0.216 302 A C 2.109 179.720 177.584 0.045 0.000 1.181 302 A CA 1.195 53.267 52.037 0.058 0.000 0.620 302 A CB -0.264 18.766 19.000 0.049 0.000 0.819 302 A HN 0.096 nan 8.150 nan 0.000 0.442 303 K N -0.515 119.907 120.400 0.037 0.000 2.155 303 K HA -0.083 4.233 4.320 -0.007 0.000 0.203 303 K C 1.819 178.439 176.600 0.035 0.000 1.052 303 K CA 1.100 57.406 56.287 0.030 0.000 0.948 303 K CB -0.063 32.452 32.500 0.024 0.000 0.728 303 K HN 0.408 nan 8.250 nan 0.000 0.448 304 E N 0.697 120.919 120.200 0.036 0.000 2.106 304 E HA -0.193 4.153 4.350 -0.007 0.000 0.192 304 E C 1.882 178.520 176.600 0.063 0.000 0.984 304 E CA 0.939 57.363 56.400 0.040 0.000 0.806 304 E CB -0.131 29.584 29.700 0.025 0.000 0.750 304 E HN 0.200 nan 8.360 nan 0.000 0.458 305 M N 0.766 120.407 119.600 0.069 0.000 2.108 305 M HA -0.133 4.343 4.480 -0.007 0.000 0.261 305 M C 2.116 178.467 176.300 0.084 0.000 1.066 305 M CA 1.199 56.546 55.300 0.079 0.000 1.107 305 M CB -0.446 32.190 32.600 0.060 0.000 1.356 305 M HN -0.096 nan 8.290 nan 0.000 0.406 306 V N 0.961 120.910 119.914 0.059 0.000 2.287 306 V HA -0.304 3.812 4.120 -0.007 0.000 0.248 306 V C 2.301 178.432 176.094 0.061 0.000 1.053 306 V CA 2.315 64.645 62.300 0.051 0.000 1.027 306 V CB -1.329 30.512 31.823 0.030 0.000 0.646 306 V HN 0.630 nan 8.190 nan 0.000 0.447 307 N N -0.135 118.599 118.700 0.056 0.000 2.166 307 N HA -0.165 4.571 4.740 -0.007 0.000 0.186 307 N C 1.768 177.319 175.510 0.070 0.000 1.019 307 N CA 2.030 55.113 53.050 0.054 0.000 0.856 307 N CB -0.259 38.254 38.487 0.043 0.000 0.993 307 N HN 0.470 nan 8.380 nan 0.000 0.426 308 T N 0.015 114.625 114.554 0.093 0.000 2.777 308 T HA -0.037 4.309 4.350 -0.007 0.000 0.266 308 T C 1.837 176.620 174.700 0.138 0.000 1.040 308 T CA 1.040 63.209 62.100 0.116 0.000 1.141 308 T CB -0.121 68.840 68.868 0.154 0.000 0.868 308 T HN 0.280 nan 8.240 nan 0.000 0.444 309 R N 0.840 121.446 120.500 0.176 0.000 2.075 309 R HA -0.026 4.310 4.340 -0.007 0.000 0.232 309 R C 2.755 179.124 176.300 0.115 0.000 1.126 309 R CA 1.187 57.404 56.100 0.195 0.000 0.963 309 R CB -0.207 30.228 30.300 0.224 0.000 0.858 309 R HN 0.499 nan 8.270 nan 0.000 0.435 310 Q N 0.054 119.905 119.800 0.084 0.000 2.084 310 Q HA -0.119 4.217 4.340 -0.007 0.000 0.202 310 Q C 2.223 178.250 176.000 0.045 0.000 0.978 310 Q CA 1.548 57.384 55.803 0.056 0.000 0.844 310 Q CB -0.123 28.642 28.738 0.044 0.000 0.898 310 Q HN 0.375 nan 8.270 nan 0.000 0.426 311 A N 0.232 123.080 122.820 0.046 0.000 1.902 311 A HA -0.191 4.125 4.320 -0.007 0.000 0.217 311 A C 2.325 179.923 177.584 0.023 0.000 1.181 311 A CA 1.254 53.309 52.037 0.029 0.000 0.623 311 A CB -0.948 18.069 19.000 0.028 0.000 0.818 311 A HN 0.488 nan 8.150 nan 0.000 0.443 312 C N -1.034 118.288 119.300 0.037 0.000 2.413 312 C HA -0.093 4.363 4.460 -0.007 0.000 0.276 312 C C 3.059 178.064 174.990 0.026 0.000 1.248 312 C CA 1.625 60.659 59.018 0.026 0.000 1.742 312 C CB -1.491 26.271 27.740 0.038 0.000 2.017 312 C HN 0.651 nan 8.230 nan 0.000 0.481 313 T N 1.068 115.647 114.554 0.041 0.000 2.746 313 T HA -0.176 4.170 4.350 -0.007 0.000 0.267 313 T C 1.683 176.395 174.700 0.020 0.000 1.039 313 T CA 1.289 63.410 62.100 0.036 0.000 1.142 313 T CB -0.381 68.513 68.868 0.044 0.000 0.866 313 T HN 0.404 nan 8.240 nan 0.000 0.444 314 L N 0.719 121.951 121.223 0.015 0.000 2.083 314 L HA 0.076 4.412 4.340 -0.007 0.000 0.209 314 L C 1.698 178.563 176.870 -0.008 0.000 1.083 314 L CA 1.553 56.395 54.840 0.003 0.000 0.752 314 L CB -0.369 41.691 42.059 0.003 0.000 0.899 314 L HN 0.266 nan 8.230 nan 0.000 0.433 315 L N -0.698 120.518 121.223 -0.013 0.000 2.653 315 L HA 0.268 4.604 4.340 -0.007 0.000 0.232 315 L C 1.282 178.133 176.870 -0.031 0.000 1.169 315 L CA 0.467 55.289 54.840 -0.030 0.000 0.951 315 L CB -0.889 41.144 42.059 -0.043 0.000 1.181 315 L HN 0.499 nan 8.230 nan 0.000 0.460 316 G N 1.095 109.887 108.800 -0.013 0.000 2.147 316 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.244 316 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.244 316 G C 0.166 175.066 174.900 0.001 0.000 1.005 316 G CA -0.263 44.832 45.100 -0.008 0.000 0.713 316 G HN 0.356 nan 8.290 nan 0.000 0.515 317 I N 2.650 123.228 120.570 0.012 0.000 2.322 317 I HA 0.298 4.464 4.170 -0.007 0.000 0.292 317 I C 1.404 177.571 176.117 0.084 0.000 1.060 317 I CA -0.043 61.281 61.300 0.041 0.000 1.309 317 I CB 0.908 38.933 38.000 0.042 0.000 1.415 317 I HN 0.376 nan 8.210 nan 0.000 0.492 318 S N 2.946 118.725 115.700 0.132 0.000 2.572 318 S HA -0.002 4.464 4.470 -0.007 0.000 0.267 318 S C 0.776 175.455 174.600 0.131 0.000 1.361 318 S CA -0.416 57.869 58.200 0.141 0.000 1.009 318 S CB 0.999 64.317 63.200 0.196 0.000 0.888 318 S HN 0.598 nan 8.310 nan 0.000 0.553 319 D N 1.216 121.675 120.400 0.098 0.000 2.158 319 D HA -0.115 4.521 4.640 -0.007 0.000 0.197 319 D C 2.266 178.613 176.300 0.078 0.000 0.995 319 D CA 2.035 56.088 54.000 0.090 0.000 0.846 319 D CB -0.381 40.461 40.800 0.070 0.000 0.941 319 D HN 0.727 nan 8.370 nan 0.000 0.456 320 S N -1.161 114.572 115.700 0.056 0.000 2.414 320 S HA -0.141 4.325 4.470 -0.007 0.000 0.227 320 S C 2.031 176.583 174.600 -0.080 0.000 1.022 320 S CA 0.401 58.591 58.200 -0.016 0.000 0.958 320 S CB -0.649 62.515 63.200 -0.060 0.000 0.797 320 S HN 0.263 nan 8.310 nan 0.000 0.493 321 Y N 2.281 122.568 120.300 -0.023 0.000 2.263 321 Y HA 0.039 4.585 4.550 -0.006 0.000 0.292 321 Y C 2.922 178.708 175.900 -0.191 0.000 1.130 321 Y CA 1.395 59.437 58.100 -0.096 0.000 1.179 321 Y CB -0.451 38.000 38.460 -0.015 0.000 0.998 321 Y HN 0.339 nan 8.280 nan 0.000 0.532 322 Q N -1.156 118.636 119.800 -0.013 0.000 2.084 322 Q HA -0.264 4.072 4.340 -0.007 0.000 0.202 322 Q C 2.251 178.044 176.000 -0.345 0.000 0.978 322 Q CA 1.821 57.477 55.803 -0.245 0.000 0.844 322 Q CB -0.300 28.398 28.738 -0.066 0.000 0.898 322 Q HN 0.393 nan 8.270 nan 0.000 0.426 323 M N 0.311 119.901 119.600 -0.016 0.000 2.159 323 M HA -0.060 4.416 4.480 -0.007 0.000 0.263 323 M C 1.874 178.173 176.300 -0.002 0.000 1.063 323 M CA 1.791 57.162 55.300 0.118 0.000 1.110 323 M CB -0.753 31.918 32.600 0.119 0.000 1.374 323 M HN 0.213 nan 8.290 nan 0.000 0.411 324 G N -0.025 108.745 108.800 -0.049 0.000 2.418 324 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.217 324 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.217 324 G C 1.590 176.463 174.900 -0.044 0.000 1.158 324 G CA 1.179 46.324 45.100 0.076 0.000 0.771 324 G HN 0.534 nan 8.290 nan 0.000 0.545 325 I N -0.014 120.378 120.570 -0.297 0.000 2.163 325 I HA -0.164 4.002 4.170 -0.007 0.000 0.243 325 I C 2.409 178.371 176.117 -0.259 0.000 1.085 325 I CA 1.003 62.064 61.300 -0.398 0.000 1.347 325 I CB -0.261 37.388 38.000 -0.585 0.000 1.044 325 I HN 0.063 nan 8.210 nan 0.000 0.408 326 F N 0.687 120.585 119.950 -0.087 0.000 2.234 326 F HA -0.077 4.446 4.527 -0.007 0.000 0.299 326 F C 2.593 178.317 175.800 -0.128 0.000 1.087 326 F CA 0.918 58.821 58.000 -0.161 0.000 1.340 326 F CB -0.922 37.907 39.000 -0.285 0.000 1.031 326 F HN -0.099 nan 8.300 nan 0.000 0.500 327 R N 0.245 120.786 120.500 0.069 0.000 2.081 327 R HA -0.114 4.222 4.340 -0.007 0.000 0.235 327 R C 2.244 178.588 176.300 0.074 0.000 1.131 327 R CA 1.452 57.556 56.100 0.008 0.000 0.960 327 R CB -0.494 29.707 30.300 -0.165 0.000 0.856 327 R HN 0.277 nan 8.270 nan 0.000 0.436 328 I N 0.544 121.185 120.570 0.119 0.000 2.353 328 I HA -0.259 3.907 4.170 -0.007 0.000 0.248 328 I C 2.036 178.250 176.117 0.161 0.000 1.119 328 I CA 1.057 62.435 61.300 0.131 0.000 1.417 328 I CB -0.126 37.895 38.000 0.034 0.000 1.078 328 I HN 0.159 nan 8.210 nan 0.000 0.421 329 L N 0.514 121.816 121.223 0.133 0.000 2.027 329 L HA -0.179 4.157 4.340 -0.007 0.000 0.206 329 L C 2.847 179.865 176.870 0.248 0.000 1.074 329 L CA 1.398 56.372 54.840 0.224 0.000 0.745 329 L CB -0.716 41.394 42.059 0.084 0.000 0.898 329 L HN 0.214 nan 8.230 nan 0.000 0.433 330 A N 0.250 123.144 122.820 0.122 0.000 1.933 330 A HA -0.115 4.201 4.320 -0.007 0.000 0.218 330 A C 2.401 180.090 177.584 0.174 0.000 1.175 330 A CA 1.646 53.716 52.037 0.056 0.000 0.628 330 A CB -1.240 17.802 19.000 0.069 0.000 0.814 330 A HN 0.449 nan 8.150 nan 0.000 0.444 331 G N 0.174 109.116 108.800 0.236 0.000 2.440 331 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.218 331 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.218 331 G C 1.522 176.732 174.900 0.517 0.000 1.154 331 G CA 1.145 46.455 45.100 0.351 0.000 0.767 331 G HN 0.482 nan 8.290 nan 0.000 0.552 332 I N 0.436 121.251 120.570 0.409 0.000 2.208 332 I HA -0.171 3.995 4.170 -0.007 0.000 0.245 332 I C 2.740 179.003 176.117 0.243 0.000 1.097 332 I CA 0.751 62.294 61.300 0.405 0.000 1.363 332 I CB -0.220 38.047 38.000 0.445 0.000 1.051 332 I HN 0.147 nan 8.210 nan 0.000 0.413 333 L N -0.388 120.826 121.223 -0.014 0.000 2.017 333 L HA -0.253 4.083 4.340 -0.007 0.000 0.208 333 L C 2.730 179.429 176.870 -0.284 0.000 1.073 333 L CA 1.330 55.903 54.840 -0.445 0.000 0.745 333 L CB -1.025 40.304 42.059 -1.217 0.000 0.894 333 L HN 0.364 nan 8.230 nan 0.000 0.432 334 H N -0.562 118.541 119.070 0.055 0.000 2.389 334 H HA -0.139 4.413 4.556 -0.007 0.000 0.299 334 H C 2.166 177.561 175.328 0.112 0.000 1.081 334 H CA 1.440 57.631 56.048 0.239 0.000 1.345 334 H CB -0.069 29.873 29.762 0.299 0.000 1.393 334 H HN 0.178 nan 8.280 nan 0.000 0.520 335 L N 0.925 122.259 121.223 0.185 0.000 2.042 335 L HA -0.063 4.273 4.340 -0.007 0.000 0.210 335 L C 2.515 179.279 176.870 -0.177 0.000 1.076 335 L CA 1.942 56.723 54.840 -0.099 0.000 0.749 335 L CB -0.985 40.978 42.059 -0.161 0.000 0.893 335 L HN 0.238 nan 8.230 nan 0.000 0.432 336 G N -1.171 107.376 108.800 -0.422 0.000 2.448 336 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.219 336 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.219 336 G C 1.269 175.935 174.900 -0.390 0.000 1.127 336 G CA 0.787 45.263 45.100 -1.040 0.000 0.766 336 G HN 0.468 nan 8.290 nan 0.000 0.552 337 N N -0.252 118.352 118.700 -0.160 0.000 2.398 337 N HA 0.091 4.827 4.740 -0.007 0.000 0.188 337 N C 0.348 175.845 175.510 -0.022 0.000 1.122 337 N CA -0.148 52.858 53.050 -0.073 0.000 0.866 337 N CB 0.461 38.944 38.487 -0.007 0.000 0.970 337 N HN 0.068 nan 8.380 nan 0.000 0.462 338 V N 1.649 121.529 119.914 -0.057 0.000 2.529 338 V HA 0.026 4.142 4.120 -0.007 0.000 0.292 338 V C 0.580 176.499 176.094 -0.291 0.000 1.028 338 V CA 0.053 62.292 62.300 -0.100 0.000 1.074 338 V CB 0.538 32.186 31.823 -0.292 0.000 0.958 338 V HN 0.156 nan 8.190 nan 0.000 0.481 339 E N 3.767 123.764 120.200 -0.337 0.000 2.202 339 E HA 0.565 4.911 4.350 -0.007 0.000 0.272 339 E C -1.368 174.846 176.600 -0.644 0.000 0.951 339 E CA -0.511 55.675 56.400 -0.356 0.000 0.813 339 E CB 1.964 31.597 29.700 -0.111 0.000 1.151 339 E HN 0.514 nan 8.360 nan 0.000 0.398 340 F N 0.806 120.656 119.950 -0.167 0.000 2.480 340 F HA 0.514 5.037 4.527 -0.007 0.000 0.329 340 F C 0.200 175.930 175.800 -0.116 0.000 1.091 340 F CA -0.915 56.994 58.000 -0.151 0.000 0.972 340 F CB 1.660 40.590 39.000 -0.116 0.000 1.150 340 F HN 0.375 nan 8.300 nan 0.000 0.467 341 A N 1.783 124.641 122.820 0.064 0.000 2.288 341 A HA 0.595 4.911 4.320 -0.007 0.000 0.320 341 A C -0.156 177.444 177.584 0.027 0.000 1.217 341 A CA -0.680 51.372 52.037 0.026 0.000 0.840 341 A CB 0.236 19.234 19.000 -0.003 0.000 1.179 341 A HN 0.782 nan 8.150 nan 0.000 0.504 342 S N 2.807 118.510 115.700 0.006 0.000 2.564 342 S HA 0.312 4.778 4.470 -0.007 0.000 0.278 342 S C 0.732 175.321 174.600 -0.019 0.000 1.333 342 S CA -0.527 57.661 58.200 -0.019 0.000 1.048 342 S CB 1.142 64.321 63.200 -0.034 0.000 0.900 342 S HN 0.682 nan 8.310 nan 0.000 0.505 343 R N 1.809 122.292 120.500 -0.028 0.000 2.103 343 R HA 0.262 4.598 4.340 -0.007 0.000 0.212 343 R C -0.062 176.222 176.300 -0.026 0.000 1.107 343 R CA 1.241 57.328 56.100 -0.023 0.000 1.025 343 R CB -0.806 29.479 30.300 -0.024 0.000 0.929 343 R HN 0.946 nan 8.270 nan 0.000 0.456 344 D N -2.429 117.949 120.400 -0.037 0.000 2.895 344 D HA 0.040 4.676 4.640 -0.007 0.000 0.320 344 D C 0.480 176.749 176.300 -0.052 0.000 1.249 344 D CA -0.167 53.810 54.000 -0.037 0.000 0.997 344 D CB 0.081 40.864 40.800 -0.029 0.000 1.430 344 D HN -0.148 nan 8.370 nan 0.000 0.558 345 S N -2.134 113.536 115.700 -0.050 0.000 2.469 345 S HA 0.033 4.499 4.470 -0.007 0.000 0.238 345 S C 1.074 175.623 174.600 -0.086 0.000 0.998 345 S CA 1.521 59.681 58.200 -0.066 0.000 0.957 345 S CB -1.142 62.026 63.200 -0.053 0.000 0.764 345 S HN 0.704 nan 8.310 nan 0.000 0.514 346 D N 0.030 120.388 120.400 -0.071 0.000 2.563 346 D HA 0.509 5.145 4.640 -0.007 0.000 0.237 346 D C 0.372 176.623 176.300 -0.082 0.000 1.282 346 D CA 0.188 54.145 54.000 -0.072 0.000 0.816 346 D CB 0.438 41.215 40.800 -0.038 0.000 1.066 346 D HN 0.647 nan 8.370 nan 0.000 0.501 347 S N -1.276 114.369 115.700 -0.092 0.000 2.556 347 S HA 0.736 5.202 4.470 -0.007 0.000 0.271 347 S C -0.348 174.189 174.600 -0.105 0.000 1.135 347 S CA -0.156 57.975 58.200 -0.116 0.000 0.858 347 S CB 1.494 64.637 63.200 -0.095 0.000 1.114 347 S HN 1.244 nan 8.310 nan 0.000 0.468 348 C N -0.034 119.195 119.300 -0.119 0.000 3.340 348 C HA 1.067 5.523 4.460 -0.007 0.000 0.333 348 C C -0.414 174.566 174.990 -0.017 0.000 1.464 348 C CA -0.153 58.833 59.018 -0.054 0.000 1.337 348 C CB 0.726 28.432 27.740 -0.056 0.000 1.740 348 C HN 1.927 nan 8.230 nan 0.000 0.450 349 A N 0.210 123.063 122.820 0.056 0.000 2.594 349 A HA 0.802 5.118 4.320 -0.007 0.000 0.295 349 A C -1.352 176.251 177.584 0.032 0.000 1.071 349 A CA -0.537 51.531 52.037 0.051 0.000 0.685 349 A CB 0.817 19.830 19.000 0.021 0.000 1.285 349 A HN 0.986 nan 8.150 nan 0.000 0.405 350 I N 2.142 122.687 120.570 -0.041 0.000 2.396 350 I HA 0.333 4.499 4.170 -0.007 0.000 0.292 350 I C -1.923 174.126 176.117 -0.113 0.000 0.999 350 I CA -1.796 59.371 61.300 -0.220 0.000 1.310 350 I CB 1.480 39.295 38.000 -0.309 0.000 1.404 350 I HN 0.431 nan 8.210 nan 0.000 0.496 351 P HA 0.108 nan 4.420 nan 0.000 0.268 351 P C -2.480 174.878 177.300 0.097 0.000 1.208 351 P CA -0.760 62.336 63.100 -0.007 0.000 0.777 351 P CB -0.343 31.374 31.700 0.029 0.000 0.875 352 P HA 0.038 nan 4.420 nan 0.000 0.266 352 P C -0.379 176.983 177.300 0.104 0.000 1.195 352 P CA 0.150 63.306 63.100 0.093 0.000 0.768 352 P CB 0.129 31.855 31.700 0.044 0.000 0.838 353 K N -0.711 119.716 120.400 0.046 0.000 3.071 353 K HA -0.261 4.055 4.320 -0.007 0.000 0.265 353 K C -0.125 176.544 176.600 0.115 0.000 1.060 353 K CA 0.433 56.715 56.287 -0.010 0.000 0.767 353 K CB -2.341 30.142 32.500 -0.028 0.000 1.241 353 K HN 0.631 nan 8.250 nan 0.000 0.486 354 H N 1.069 120.236 119.070 0.161 0.000 3.015 354 H HA 0.059 4.611 4.556 -0.007 0.000 0.268 354 H C 0.873 176.297 175.328 0.160 0.000 1.113 354 H CA 0.047 56.176 56.048 0.136 0.000 1.479 354 H CB 0.552 30.377 29.762 0.105 0.000 1.493 354 H HN 0.097 nan 8.280 nan 0.000 0.486 355 D N 5.978 126.294 120.400 -0.139 0.000 2.104 355 D HA -0.148 4.488 4.640 -0.007 0.000 0.194 355 D C -0.673 175.615 176.300 -0.021 0.000 0.994 355 D CA 1.249 55.212 54.000 -0.061 0.000 0.830 355 D CB -1.020 39.735 40.800 -0.075 0.000 0.959 355 D HN 0.560 nan 8.370 nan 0.000 0.452 356 P HA -0.115 nan 4.420 nan 0.000 0.215 356 P C 1.647 179.054 177.300 0.180 0.000 1.153 356 P CA 0.669 63.828 63.100 0.098 0.000 0.853 356 P CB 0.051 31.787 31.700 0.061 0.000 0.788 357 L N -0.929 120.420 121.223 0.210 0.000 2.056 357 L HA -0.085 4.251 4.340 -0.007 0.000 0.207 357 L C 2.067 179.109 176.870 0.288 0.000 1.078 357 L CA 2.154 57.100 54.840 0.177 0.000 0.749 357 L CB -1.675 40.356 42.059 -0.046 0.000 0.901 357 L HN -0.062 nan 8.230 nan 0.000 0.433 358 T N 0.027 114.804 114.554 0.371 0.000 2.684 358 T HA -0.202 4.144 4.350 -0.007 0.000 0.267 358 T C 1.963 176.759 174.700 0.161 0.000 1.036 358 T CA 2.214 64.510 62.100 0.328 0.000 1.148 358 T CB -0.340 68.640 68.868 0.186 0.000 0.863 358 T HN 0.316 nan 8.240 nan 0.000 0.436 359 I N 0.178 120.786 120.570 0.062 0.000 2.179 359 I HA -0.112 4.054 4.170 -0.007 0.000 0.242 359 I C 2.120 178.245 176.117 0.013 0.000 1.088 359 I CA 1.226 62.480 61.300 -0.078 0.000 1.357 359 I CB -0.423 37.337 38.000 -0.401 0.000 1.051 359 I HN 0.150 nan 8.210 nan 0.000 0.409 360 F N 1.395 121.352 119.950 0.011 0.000 2.091 360 F HA -0.324 4.198 4.527 -0.007 0.000 0.299 360 F C 2.577 178.429 175.800 0.087 0.000 1.103 360 F CA 1.755 59.810 58.000 0.092 0.000 1.228 360 F CB -0.495 38.578 39.000 0.122 0.000 0.984 360 F HN 0.099 nan 8.300 nan 0.000 0.477 361 C N 0.673 120.079 119.300 0.176 0.000 2.440 361 C HA -0.141 4.315 4.460 -0.007 0.000 0.278 361 C C 2.425 177.409 174.990 -0.009 0.000 1.295 361 C CA 1.034 60.103 59.018 0.085 0.000 1.738 361 C CB -1.180 26.699 27.740 0.232 0.000 1.987 361 C HN 0.515 nan 8.230 nan 0.000 0.492 362 D N 1.142 121.539 120.400 -0.005 0.000 2.097 362 D HA -0.084 4.552 4.640 -0.007 0.000 0.195 362 D C 2.063 178.286 176.300 -0.128 0.000 0.989 362 D CA 1.070 55.040 54.000 -0.050 0.000 0.827 362 D CB -0.530 40.244 40.800 -0.044 0.000 0.966 362 D HN 0.422 nan 8.370 nan 0.000 0.456 363 L N -0.090 121.039 121.223 -0.158 0.000 2.083 363 L HA -0.092 4.244 4.340 -0.007 0.000 0.209 363 L C 2.110 178.817 176.870 -0.272 0.000 1.083 363 L CA 0.746 55.455 54.840 -0.219 0.000 0.752 363 L CB -0.198 41.782 42.059 -0.132 0.000 0.899 363 L HN 0.044 nan 8.230 nan 0.000 0.433 364 M N -0.957 118.496 119.600 -0.246 0.000 2.502 364 M HA 0.223 4.699 4.480 -0.007 0.000 0.243 364 M C 1.313 177.662 176.300 0.083 0.000 1.130 364 M CA 0.637 55.888 55.300 -0.082 0.000 1.055 364 M CB -0.483 31.859 32.600 -0.431 0.000 1.457 364 M HN 0.317 nan 8.290 nan 0.000 0.488 365 G N 2.148 110.941 108.800 -0.013 0.000 2.272 365 G HA2 -0.150 3.806 3.960 -0.007 0.000 0.280 365 G HA3 -0.150 3.806 3.960 -0.007 0.000 0.280 365 G C 0.014 174.954 174.900 0.066 0.000 1.067 365 G CA 0.382 45.505 45.100 0.038 0.000 0.902 365 G HN 0.550 nan 8.290 nan 0.000 0.500 366 V N -4.230 115.718 119.914 0.058 0.000 3.155 366 V HA 0.859 4.975 4.120 -0.007 0.000 0.313 366 V C -0.395 175.771 176.094 0.121 0.000 1.162 366 V CA -1.511 60.848 62.300 0.099 0.000 1.048 366 V CB 2.209 34.109 31.823 0.127 0.000 1.092 366 V HN 0.074 nan 8.190 nan 0.000 0.447 367 D N 0.620 121.106 120.400 0.142 0.000 2.249 367 D HA 0.215 4.851 4.640 -0.007 0.000 0.246 367 D C 0.280 176.707 176.300 0.213 0.000 1.114 367 D CA 0.057 54.153 54.000 0.160 0.000 0.854 367 D CB 1.867 42.746 40.800 0.132 0.000 1.132 367 D HN 0.810 nan 8.370 nan 0.000 0.461 368 Y N 2.744 123.106 120.300 0.104 0.000 2.102 368 Y HA -0.356 4.190 4.550 -0.007 0.000 0.280 368 Y C 2.312 178.273 175.900 0.103 0.000 1.178 368 Y CA 2.190 60.358 58.100 0.113 0.000 1.146 368 Y CB 0.286 38.797 38.460 0.084 0.000 0.968 368 Y HN 0.467 nan 8.280 nan 0.000 0.504 369 E N 0.343 120.760 120.200 0.361 0.000 2.070 369 E HA -0.296 4.050 4.350 -0.007 0.000 0.197 369 E C 2.210 178.876 176.600 0.111 0.000 1.004 369 E CA 2.021 58.557 56.400 0.227 0.000 0.805 369 E CB -0.339 29.449 29.700 0.147 0.000 0.744 369 E HN 0.665 nan 8.360 nan 0.000 0.451 370 E N -0.890 119.382 120.200 0.120 0.000 2.072 370 E HA -0.213 4.133 4.350 -0.007 0.000 0.191 370 E C 1.981 178.703 176.600 0.203 0.000 0.985 370 E CA 1.278 57.760 56.400 0.136 0.000 0.801 370 E CB -0.092 29.726 29.700 0.198 0.000 0.750 370 E HN 0.245 nan 8.360 nan 0.000 0.452 371 M N 0.534 120.244 119.600 0.184 0.000 2.132 371 M HA -0.064 4.412 4.480 -0.007 0.000 0.263 371 M C 2.023 178.381 176.300 0.097 0.000 1.065 371 M CA 1.759 57.174 55.300 0.192 0.000 1.122 371 M CB -0.312 32.400 32.600 0.187 0.000 1.365 371 M HN 0.169 nan 8.290 nan 0.000 0.411 372 A N -1.050 121.741 122.820 -0.049 0.000 1.908 372 A HA -0.263 4.053 4.320 -0.007 0.000 0.218 372 A C 2.310 179.914 177.584 0.034 0.000 1.181 372 A CA 2.131 54.115 52.037 -0.088 0.000 0.627 372 A CB -1.351 17.543 19.000 -0.177 0.000 0.818 372 A HN 0.737 nan 8.150 nan 0.000 0.445 373 H N -1.979 117.032 119.070 -0.098 0.000 2.326 373 H HA -0.161 4.391 4.556 -0.007 0.000 0.301 373 H C 1.809 177.044 175.328 -0.155 0.000 1.081 373 H CA 1.915 57.811 56.048 -0.253 0.000 1.334 373 H CB -0.232 29.149 29.762 -0.635 0.000 1.385 373 H HN 0.729 nan 8.280 nan 0.000 0.504 374 W N 0.661 122.112 121.300 0.252 0.000 2.905 374 W HA 0.100 4.756 4.660 -0.007 0.000 0.251 374 W C 2.303 178.940 176.519 0.197 0.000 1.305 374 W CA -0.291 57.185 57.345 0.219 0.000 1.465 374 W CB 0.128 29.702 29.460 0.190 0.000 1.122 374 W HN 0.101 nan 8.180 nan 0.000 0.659 375 L N -0.956 120.472 121.223 0.341 0.000 2.395 375 L HA -0.099 4.237 4.340 -0.007 0.000 0.218 375 L C 1.224 178.249 176.870 0.260 0.000 1.130 375 L CA 0.579 55.601 54.840 0.303 0.000 0.826 375 L CB -0.203 42.030 42.059 0.290 0.000 0.941 375 L HN 0.057 nan 8.230 nan 0.000 0.451 376 C N -1.894 117.514 119.300 0.180 0.000 3.385 376 C HA 0.304 4.760 4.460 -0.007 0.000 0.288 376 C C 0.267 175.065 174.990 -0.320 0.000 1.429 376 C CA -0.547 58.452 59.018 -0.031 0.000 1.778 376 C CB -0.973 26.743 27.740 -0.040 0.000 2.503 376 C HN 0.339 nan 8.230 nan 0.000 0.646 377 H N -0.861 118.184 119.070 -0.042 0.000 2.961 377 H HA 0.736 5.288 4.556 -0.007 0.000 0.371 377 H C 0.049 175.480 175.328 0.172 0.000 1.190 377 H CA -0.016 56.012 56.048 -0.033 0.000 1.138 377 H CB 0.726 30.305 29.762 -0.306 0.000 1.816 377 H HN 0.153 nan 8.280 nan 0.000 0.551 378 R N 0.958 121.550 120.500 0.152 0.000 2.740 378 R HA 0.641 4.976 4.340 -0.007 0.000 0.282 378 R C -0.780 175.499 176.300 -0.036 0.000 0.969 378 R CA -1.130 54.903 56.100 -0.113 0.000 0.918 378 R CB 1.002 31.037 30.300 -0.442 0.000 1.175 378 R HN 0.707 nan 8.270 nan 0.000 0.464 379 K N 1.615 121.924 120.400 -0.151 0.000 2.264 379 K HA 0.693 5.009 4.320 -0.007 0.000 0.277 379 K C -0.241 176.174 176.600 -0.309 0.000 1.067 379 K CA -0.056 56.124 56.287 -0.178 0.000 0.900 379 K CB 0.838 33.215 32.500 -0.205 0.000 1.124 379 K HN 0.688 nan 8.250 nan 0.000 0.469 380 L N 1.543 122.496 121.223 -0.450 0.000 2.400 380 L HA 0.957 5.293 4.340 -0.007 0.000 0.264 380 L C -0.009 176.680 176.870 -0.302 0.000 1.061 380 L CA -0.551 54.021 54.840 -0.448 0.000 0.799 380 L CB 1.043 42.694 42.059 -0.680 0.000 1.240 380 L HN 0.842 nan 8.230 nan 0.000 0.461 381 A N 0.597 123.332 122.820 -0.141 0.000 2.604 381 A HA 0.773 5.089 4.320 -0.007 0.000 0.285 381 A C 0.224 177.824 177.584 0.028 0.000 1.095 381 A CA 0.360 52.380 52.037 -0.028 0.000 0.842 381 A CB -0.162 18.808 19.000 -0.050 0.000 1.385 381 A HN 2.422 nan 8.150 nan 0.000 0.404 382 T N 0.086 114.700 114.554 0.100 0.000 2.689 382 T HA 0.579 4.925 4.350 -0.007 0.000 0.308 382 T C 1.601 176.327 174.700 0.043 0.000 1.021 382 T CA 0.475 62.621 62.100 0.076 0.000 0.973 382 T CB 0.119 69.044 68.868 0.095 0.000 1.113 382 T HN 1.748 nan 8.240 nan 0.000 0.522 383 A N -0.042 122.796 122.820 0.029 0.000 1.898 383 A HA 0.267 4.583 4.320 -0.007 0.000 0.216 383 A C 2.671 180.267 177.584 0.019 0.000 1.181 383 A CA 2.778 54.825 52.037 0.018 0.000 0.620 383 A CB -1.542 17.465 19.000 0.012 0.000 0.819 383 A HN 1.130 nan 8.150 nan 0.000 0.442 384 T N -1.880 112.688 114.554 0.024 0.000 2.809 384 T HA 0.409 4.755 4.350 -0.007 0.000 0.260 384 T C 0.936 175.654 174.700 0.029 0.000 1.039 384 T CA 2.316 64.429 62.100 0.021 0.000 1.141 384 T CB -0.250 68.627 68.868 0.016 0.000 0.869 384 T HN 0.879 nan 8.240 nan 0.000 0.437 385 E N -0.848 119.381 120.200 0.048 0.000 2.446 385 E HA 0.719 5.065 4.350 -0.007 0.000 0.276 385 E C -0.429 176.235 176.600 0.108 0.000 0.969 385 E CA -0.258 56.182 56.400 0.065 0.000 0.800 385 E CB 0.343 30.080 29.700 0.062 0.000 1.341 385 E HN 0.831 nan 8.360 nan 0.000 0.460 386 T N -0.082 114.537 114.554 0.109 0.000 2.925 386 T HA 0.798 5.144 4.350 -0.007 0.000 0.285 386 T C -0.229 174.609 174.700 0.230 0.000 1.021 386 T CA -0.218 61.952 62.100 0.117 0.000 1.042 386 T CB 0.334 69.223 68.868 0.036 0.000 1.037 386 T HN 1.562 nan 8.240 nan 0.000 0.481 387 Y N -0.561 119.755 120.300 0.026 0.000 2.670 387 Y HA 0.775 5.321 4.550 -0.007 0.000 0.334 387 Y C -1.793 174.152 175.900 0.075 0.000 1.185 387 Y CA -1.848 56.281 58.100 0.048 0.000 1.053 387 Y CB 0.938 39.419 38.460 0.035 0.000 1.298 387 Y HN 0.485 nan 8.280 nan 0.000 0.459 388 I N 2.067 122.728 120.570 0.152 0.000 2.433 388 I HA 0.731 4.897 4.170 -0.007 0.000 0.292 388 I C -0.359 175.870 176.117 0.187 0.000 1.001 388 I CA -0.558 60.817 61.300 0.126 0.000 1.119 388 I CB 1.634 39.780 38.000 0.243 0.000 1.289 388 I HN 0.906 nan 8.210 nan 0.000 0.438 389 K N 7.089 127.553 120.400 0.106 0.000 2.318 389 K HA 0.839 5.155 4.320 -0.007 0.000 0.249 389 K C -3.034 173.607 176.600 0.069 0.000 0.942 389 K CA -1.773 54.591 56.287 0.128 0.000 0.808 389 K CB 0.990 33.552 32.500 0.104 0.000 1.189 389 K HN 0.350 nan 8.250 nan 0.000 0.428 390 P HA 0.443 nan 4.420 nan 0.000 0.272 390 P C -0.322 176.899 177.300 -0.132 0.000 1.240 390 P CA -0.384 62.576 63.100 -0.233 0.000 0.791 390 P CB 0.294 31.867 31.700 -0.210 0.000 0.978 391 I N -2.775 117.692 120.570 -0.172 0.000 2.785 391 I HA 0.563 4.729 4.170 -0.007 0.000 0.302 391 I C 0.012 176.059 176.117 -0.117 0.000 1.069 391 I CA -1.240 60.024 61.300 -0.059 0.000 1.045 391 I CB 2.215 40.238 38.000 0.038 0.000 1.236 391 I HN 0.276 nan 8.210 nan 0.000 0.429 392 S N 2.732 118.363 115.700 -0.115 0.000 2.584 392 S HA 0.144 4.610 4.470 -0.007 0.000 0.270 392 S C 0.955 175.419 174.600 -0.227 0.000 1.346 392 S CA -0.199 57.885 58.200 -0.193 0.000 1.018 392 S CB 1.446 64.465 63.200 -0.302 0.000 0.899 392 S HN 0.949 nan 8.310 nan 0.000 0.542 393 K N -0.029 120.242 120.400 -0.215 0.000 2.044 393 K HA -0.184 4.132 4.320 -0.007 0.000 0.210 393 K C 1.956 178.392 176.600 -0.274 0.000 1.049 393 K CA 1.648 57.785 56.287 -0.251 0.000 0.927 393 K CB -0.469 31.960 32.500 -0.118 0.000 0.713 393 K HN 0.606 nan 8.250 nan 0.000 0.443 394 L N 0.871 121.968 121.223 -0.210 0.000 2.046 394 L HA -0.177 4.159 4.340 -0.007 0.000 0.208 394 L C 1.838 178.662 176.870 -0.077 0.000 1.077 394 L CA 1.956 56.705 54.840 -0.151 0.000 0.747 394 L CB -0.610 41.352 42.059 -0.162 0.000 0.896 394 L HN 0.327 nan 8.230 nan 0.000 0.432 395 H N -1.213 117.762 119.070 -0.158 0.000 2.428 395 H HA 0.006 4.558 4.556 -0.007 0.000 0.296 395 H C 2.156 177.347 175.328 -0.229 0.000 1.062 395 H CA 0.580 56.544 56.048 -0.139 0.000 1.350 395 H CB 0.090 29.814 29.762 -0.064 0.000 1.403 395 H HN 0.544 nan 8.280 nan 0.000 0.533 396 A N 1.193 123.855 122.820 -0.263 0.000 1.902 396 A HA -0.144 4.172 4.320 -0.007 0.000 0.217 396 A C 2.346 179.578 177.584 -0.587 0.000 1.181 396 A CA 1.197 52.881 52.037 -0.588 0.000 0.623 396 A CB -0.649 17.611 19.000 -1.234 0.000 0.818 396 A HN 0.293 nan 8.150 nan 0.000 0.443 397 I N -0.020 120.260 120.570 -0.482 0.000 2.163 397 I HA -0.326 3.840 4.170 -0.007 0.000 0.243 397 I C 2.263 178.354 176.117 -0.044 0.000 1.085 397 I CA 1.872 63.094 61.300 -0.130 0.000 1.347 397 I CB -0.559 37.417 38.000 -0.041 0.000 1.044 397 I HN 0.460 nan 8.210 nan 0.000 0.408 398 N N 0.494 119.149 118.700 -0.076 0.000 2.188 398 N HA -0.125 4.611 4.740 -0.007 0.000 0.184 398 N C 1.916 177.337 175.510 -0.148 0.000 1.018 398 N CA 1.045 54.054 53.050 -0.070 0.000 0.858 398 N CB -0.149 38.304 38.487 -0.057 0.000 0.989 398 N HN 0.333 nan 8.380 nan 0.000 0.426 399 A N 1.523 124.183 122.820 -0.267 0.000 1.930 399 A HA -0.110 4.206 4.320 -0.007 0.000 0.217 399 A C 2.108 179.544 177.584 -0.248 0.000 1.175 399 A CA 0.879 52.630 52.037 -0.478 0.000 0.627 399 A CB -0.401 18.044 19.000 -0.925 0.000 0.815 399 A HN 0.180 nan 8.150 nan 0.000 0.443 400 R N -0.195 120.250 120.500 -0.091 0.000 2.081 400 R HA -0.171 4.165 4.340 -0.007 0.000 0.235 400 R C 1.152 177.512 176.300 0.099 0.000 1.131 400 R CA 1.923 58.056 56.100 0.056 0.000 0.960 400 R CB -0.380 30.044 30.300 0.207 0.000 0.856 400 R HN 0.417 nan 8.270 nan 0.000 0.436 401 D N 0.355 120.816 120.400 0.101 0.000 2.144 401 D HA -0.087 4.549 4.640 -0.007 0.000 0.200 401 D C 1.734 178.051 176.300 0.028 0.000 0.978 401 D CA 1.378 55.442 54.000 0.106 0.000 0.833 401 D CB -0.241 40.613 40.800 0.090 0.000 0.961 401 D HN 0.361 nan 8.370 nan 0.000 0.470 402 A N 0.693 123.498 122.820 -0.025 0.000 1.940 402 A HA -0.152 4.163 4.320 -0.007 0.000 0.219 402 A C 2.133 179.737 177.584 0.034 0.000 1.176 402 A CA 1.025 53.041 52.037 -0.034 0.000 0.631 402 A CB -0.670 18.254 19.000 -0.128 0.000 0.814 402 A HN 0.246 nan 8.150 nan 0.000 0.446 403 L N -0.284 120.958 121.223 0.032 0.000 2.027 403 L HA -0.024 4.312 4.340 -0.007 0.000 0.206 403 L C 2.713 179.711 176.870 0.214 0.000 1.074 403 L CA 2.200 57.109 54.840 0.116 0.000 0.745 403 L CB -0.888 41.221 42.059 0.082 0.000 0.898 403 L HN 0.337 nan 8.230 nan 0.000 0.433 404 A N -0.505 122.426 122.820 0.184 0.000 1.908 404 A HA -0.268 4.048 4.320 -0.007 0.000 0.218 404 A C 2.331 180.032 177.584 0.194 0.000 1.181 404 A CA 2.186 54.351 52.037 0.214 0.000 0.627 404 A CB -0.574 18.530 19.000 0.174 0.000 0.818 404 A HN 0.535 nan 8.150 nan 0.000 0.445 405 K N -1.734 118.745 120.400 0.132 0.000 2.057 405 K HA -0.180 4.136 4.320 -0.007 0.000 0.207 405 K C 2.126 178.869 176.600 0.238 0.000 1.049 405 K CA 1.605 57.979 56.287 0.146 0.000 0.931 405 K CB -0.325 32.227 32.500 0.086 0.000 0.714 405 K HN 0.709 nan 8.250 nan 0.000 0.440 406 H N 1.102 120.265 119.070 0.155 0.000 2.357 406 H HA -0.010 4.542 4.556 -0.007 0.000 0.301 406 H C 1.809 177.309 175.328 0.288 0.000 1.082 406 H CA 1.530 57.694 56.048 0.193 0.000 1.342 406 H CB -0.094 29.763 29.762 0.158 0.000 1.389 406 H HN 0.064 nan 8.280 nan 0.000 0.511 407 I N -0.719 120.046 120.570 0.325 0.000 2.127 407 I HA -0.329 3.837 4.170 -0.007 0.000 0.241 407 I C 2.003 178.205 176.117 0.142 0.000 1.075 407 I CA 1.646 63.121 61.300 0.293 0.000 1.334 407 I CB -0.465 37.761 38.000 0.378 0.000 1.040 407 I HN 0.286 nan 8.210 nan 0.000 0.405 408 Y N 1.410 121.769 120.300 0.099 0.000 2.181 408 Y HA -0.280 4.266 4.550 -0.007 0.000 0.288 408 Y C 2.534 178.436 175.900 0.003 0.000 1.146 408 Y CA 1.561 59.697 58.100 0.060 0.000 1.164 408 Y CB -0.302 38.221 38.460 0.104 0.000 0.982 408 Y HN 0.129 nan 8.280 nan 0.000 0.515 409 A N 0.046 122.935 122.820 0.115 0.000 1.933 409 A HA -0.222 4.094 4.320 -0.007 0.000 0.218 409 A C 1.925 179.484 177.584 -0.042 0.000 1.175 409 A CA 2.051 54.097 52.037 0.014 0.000 0.628 409 A CB -0.886 18.138 19.000 0.040 0.000 0.814 409 A HN 0.658 nan 8.150 nan 0.000 0.444 410 N N -0.722 117.905 118.700 -0.123 0.000 2.270 410 N HA -0.049 4.687 4.740 -0.007 0.000 0.181 410 N C 1.539 176.940 175.510 -0.181 0.000 1.016 410 N CA 0.971 53.909 53.050 -0.187 0.000 0.870 410 N CB -0.173 38.091 38.487 -0.372 0.000 0.979 410 N HN 0.397 nan 8.380 nan 0.000 0.431 411 L N 0.070 121.152 121.223 -0.234 0.000 2.017 411 L HA -0.035 4.301 4.340 -0.007 0.000 0.208 411 L C 1.776 178.533 176.870 -0.189 0.000 1.073 411 L CA 1.461 56.142 54.840 -0.266 0.000 0.745 411 L CB -0.759 41.087 42.059 -0.355 0.000 0.894 411 L HN 0.138 nan 8.230 nan 0.000 0.432 412 F N 0.526 120.216 119.950 -0.434 0.000 2.065 412 F HA -0.317 4.205 4.527 -0.007 0.000 0.298 412 F C 2.278 177.947 175.800 -0.219 0.000 1.112 412 F CA 2.129 59.893 58.000 -0.394 0.000 1.212 412 F CB -0.336 38.404 39.000 -0.434 0.000 0.975 412 F HN 0.255 nan 8.300 nan 0.000 0.476 413 N N -0.499 118.266 118.700 0.110 0.000 2.223 413 N HA -0.235 4.501 4.740 -0.007 0.000 0.185 413 N C 1.511 177.005 175.510 -0.027 0.000 1.016 413 N CA 1.464 54.539 53.050 0.041 0.000 0.863 413 N CB -0.983 37.536 38.487 0.053 0.000 0.983 413 N HN 0.613 nan 8.380 nan 0.000 0.429 414 W N 1.609 122.798 121.300 -0.185 0.000 2.381 414 W HA 0.035 4.691 4.660 -0.006 0.000 0.301 414 W C 1.899 178.329 176.519 -0.148 0.000 1.205 414 W CA 0.861 58.114 57.345 -0.154 0.000 1.285 414 W CB -0.233 29.089 29.460 -0.231 0.000 1.133 414 W HN -0.077 nan 8.180 nan 0.000 0.521 415 I N -0.273 120.356 120.570 0.098 0.000 2.179 415 I HA -0.326 3.840 4.170 -0.007 0.000 0.242 415 I C 2.198 178.151 176.117 -0.273 0.000 1.088 415 I CA 1.290 62.540 61.300 -0.083 0.000 1.357 415 I CB -1.041 36.851 38.000 -0.181 0.000 1.051 415 I HN -0.174 nan 8.210 nan 0.000 0.409 416 V N 0.893 120.591 119.914 -0.360 0.000 2.287 416 V HA -0.353 3.763 4.120 -0.007 0.000 0.248 416 V C 2.249 178.177 176.094 -0.278 0.000 1.053 416 V CA 2.429 64.526 62.300 -0.337 0.000 1.027 416 V CB -0.667 30.957 31.823 -0.331 0.000 0.646 416 V HN 0.476 nan 8.190 nan 0.000 0.447 417 D N -0.911 119.315 120.400 -0.290 0.000 2.123 417 D HA -0.215 4.420 4.640 -0.007 0.000 0.196 417 D C 2.107 178.110 176.300 -0.494 0.000 0.992 417 D CA 1.628 55.410 54.000 -0.364 0.000 0.833 417 D CB -0.178 40.390 40.800 -0.387 0.000 0.954 417 D HN 0.593 nan 8.370 nan 0.000 0.455 418 H N -0.972 117.728 119.070 -0.617 0.000 2.470 418 H HA 0.019 4.571 4.556 -0.007 0.000 0.289 418 H C 2.229 177.329 175.328 -0.379 0.000 1.033 418 H CA 0.680 56.358 56.048 -0.617 0.000 1.331 418 H CB 0.303 29.479 29.762 -0.977 0.000 1.414 418 H HN 0.103 nan 8.280 nan 0.000 0.545 419 V N 1.763 121.544 119.914 -0.223 0.000 2.343 419 V HA -0.250 3.866 4.120 -0.007 0.000 0.247 419 V C 2.078 178.068 176.094 -0.173 0.000 1.051 419 V CA 1.586 63.781 62.300 -0.175 0.000 1.036 419 V CB -0.316 31.406 31.823 -0.169 0.000 0.654 419 V HN 0.455 nan 8.190 nan 0.000 0.451 420 N N 0.154 118.730 118.700 -0.207 0.000 2.166 420 N HA -0.138 4.598 4.740 -0.007 0.000 0.186 420 N C 1.823 177.227 175.510 -0.177 0.000 1.019 420 N CA 1.227 54.168 53.050 -0.181 0.000 0.856 420 N CB -0.252 38.115 38.487 -0.200 0.000 0.993 420 N HN 0.520 nan 8.380 nan 0.000 0.426 421 K N 0.616 120.862 120.400 -0.258 0.000 2.057 421 K HA 0.018 4.334 4.320 -0.007 0.000 0.207 421 K C 1.950 178.474 176.600 -0.127 0.000 1.049 421 K CA 1.214 57.358 56.287 -0.239 0.000 0.931 421 K CB -0.090 32.178 32.500 -0.386 0.000 0.714 421 K HN 0.114 nan 8.250 nan 0.000 0.440 422 A N 0.908 123.648 122.820 -0.132 0.000 2.015 422 A HA -0.046 4.270 4.320 -0.007 0.000 0.219 422 A C 1.795 179.341 177.584 -0.063 0.000 1.163 422 A CA 1.051 53.035 52.037 -0.087 0.000 0.646 422 A CB -0.259 18.690 19.000 -0.086 0.000 0.806 422 A HN 0.172 nan 8.150 nan 0.000 0.448 423 L N -0.946 120.240 121.223 -0.062 0.000 2.640 423 L HA 0.124 4.460 4.340 -0.007 0.000 0.230 423 L C 0.926 177.778 176.870 -0.029 0.000 1.123 423 L CA -0.316 54.489 54.840 -0.057 0.000 0.900 423 L CB -0.216 41.800 42.059 -0.073 0.000 1.146 423 L HN 0.502 nan 8.230 nan 0.000 0.484 424 H N 1.582 120.582 119.070 -0.116 0.000 2.722 424 H HA 0.145 4.697 4.556 -0.007 0.000 0.328 424 H C -0.126 175.149 175.328 -0.089 0.000 1.067 424 H CA -0.270 55.713 56.048 -0.108 0.000 1.447 424 H CB 1.254 30.945 29.762 -0.119 0.000 1.469 424 H HN 0.140 nan 8.280 nan 0.000 0.544 425 S N 2.831 118.213 115.700 -0.532 0.000 2.525 425 S HA 0.035 4.501 4.470 -0.007 0.000 0.278 425 S C 1.403 175.586 174.600 -0.694 0.000 1.234 425 S CA -0.209 57.714 58.200 -0.462 0.000 1.058 425 S CB 1.465 64.513 63.200 -0.254 0.000 0.983 425 S HN 0.782 nan 8.310 nan 0.000 0.495 426 T N 0.369 114.683 114.554 -0.400 0.000 2.867 426 T HA 0.009 4.355 4.350 -0.007 0.000 0.268 426 T C 0.658 175.258 174.700 -0.167 0.000 1.057 426 T CA 0.489 62.431 62.100 -0.264 0.000 1.136 426 T CB -0.479 68.311 68.868 -0.130 0.000 0.874 426 T HN 0.479 nan 8.240 nan 0.000 0.466 427 V N 2.400 122.227 119.914 -0.144 0.000 2.407 427 V HA 0.360 4.476 4.120 -0.007 0.000 0.278 427 V C 0.418 176.467 176.094 -0.075 0.000 1.037 427 V CA -1.291 60.959 62.300 -0.083 0.000 0.900 427 V CB 1.217 33.004 31.823 -0.060 0.000 0.983 427 V HN 0.393 nan 8.190 nan 0.000 0.459 428 K N 5.628 126.009 120.400 -0.032 0.000 2.511 428 K HA 0.037 4.353 4.320 -0.007 0.000 0.280 428 K C 0.442 177.055 176.600 0.022 0.000 1.008 428 K CA -0.189 56.097 56.287 -0.001 0.000 1.050 428 K CB 0.332 32.845 32.500 0.021 0.000 0.889 428 K HN 0.959 nan 8.250 nan 0.000 0.484 429 Q N 3.258 123.081 119.800 0.038 0.000 2.349 429 Q HA -0.042 4.294 4.340 -0.007 0.000 0.287 429 Q C 1.025 177.105 176.000 0.133 0.000 1.044 429 Q CA 0.168 56.024 55.803 0.089 0.000 0.918 429 Q CB 0.500 29.306 28.738 0.112 0.000 1.242 429 Q HN 0.902 nan 8.270 nan 0.000 0.405 430 H N 2.093 121.195 119.070 0.053 0.000 2.372 430 H HA -0.019 4.531 4.556 -0.009 0.000 0.301 430 H C 0.024 175.405 175.328 0.089 0.000 1.065 430 H CA 1.355 57.422 56.048 0.032 0.000 1.364 430 H CB 0.556 30.284 29.762 -0.058 0.000 1.406 430 H HN 0.807 nan 8.280 nan 0.000 0.521 431 S N -0.900 114.917 115.700 0.195 0.000 2.671 431 S HA 0.507 4.973 4.470 -0.007 0.000 0.277 431 S C -1.134 173.705 174.600 0.399 0.000 1.165 431 S CA -0.697 57.602 58.200 0.165 0.000 0.822 431 S CB 2.265 65.555 63.200 0.149 0.000 1.150 431 S HN 0.311 nan 8.310 nan 0.000 0.479 432 F N -1.224 118.857 119.950 0.219 0.000 2.645 432 F HA 0.851 5.377 4.527 -0.002 0.000 0.310 432 F C -1.911 174.009 175.800 0.200 0.000 1.102 432 F CA -1.399 56.756 58.000 0.259 0.000 0.952 432 F CB 0.931 40.007 39.000 0.126 0.000 1.326 432 F HN 0.599 nan 8.300 nan 0.000 0.456 433 I N 1.990 122.839 120.570 0.466 0.000 2.418 433 I HA 0.595 4.761 4.170 -0.007 0.000 0.287 433 I C 0.061 176.365 176.117 0.313 0.000 1.008 433 I CA -0.936 60.509 61.300 0.242 0.000 1.104 433 I CB 1.864 39.835 38.000 -0.048 0.000 1.264 433 I HN 0.988 nan 8.210 nan 0.000 0.438 434 G N 5.457 114.495 108.800 0.397 0.000 2.356 434 G HA2 0.608 4.564 3.960 -0.007 0.000 0.322 434 G HA3 0.608 4.564 3.960 -0.007 0.000 0.322 434 G C -0.866 174.142 174.900 0.180 0.000 1.125 434 G CA -0.341 44.889 45.100 0.217 0.000 0.885 434 G HN 0.327 nan 8.290 nan 0.000 0.467 435 V N 2.944 122.864 119.914 0.009 0.000 2.409 435 V HA 0.424 4.540 4.120 -0.007 0.000 0.291 435 V C -0.558 175.606 176.094 0.118 0.000 1.020 435 V CA -0.783 61.581 62.300 0.105 0.000 0.848 435 V CB 1.355 33.248 31.823 0.117 0.000 0.990 435 V HN 0.643 nan 8.190 nan 0.000 0.430 436 L N 4.346 125.685 121.223 0.193 0.000 2.305 436 L HA 0.746 5.082 4.340 -0.007 0.000 0.284 436 L C -0.801 176.129 176.870 0.100 0.000 1.013 436 L CA 0.159 55.126 54.840 0.211 0.000 0.819 436 L CB 1.573 43.764 42.059 0.221 0.000 1.227 436 L HN 0.715 nan 8.230 nan 0.000 0.417 437 D N 5.765 126.198 120.400 0.056 0.000 2.420 437 D HA 0.400 5.036 4.640 -0.007 0.000 0.255 437 D C -1.359 174.887 176.300 -0.090 0.000 1.185 437 D CA -0.019 53.965 54.000 -0.028 0.000 0.904 437 D CB 0.676 41.436 40.800 -0.066 0.000 1.102 437 D HN 0.557 nan 8.370 nan 0.000 0.534 438 I N 2.555 123.086 120.570 -0.064 0.000 2.865 438 I HA 0.400 4.566 4.170 -0.007 0.000 0.302 438 I C -0.657 175.436 176.117 -0.039 0.000 1.140 438 I CA -1.084 60.164 61.300 -0.086 0.000 1.021 438 I CB 1.448 39.464 38.000 0.028 0.000 1.233 438 I HN 0.165 nan 8.210 nan 0.000 0.427 439 Y N 4.124 124.426 120.300 0.003 0.000 2.996 439 Y HA 0.071 4.617 4.550 -0.007 0.000 0.347 439 Y C 1.313 177.225 175.900 0.021 0.000 1.276 439 Y CA 0.803 58.907 58.100 0.006 0.000 1.601 439 Y CB -0.171 38.291 38.460 0.004 0.000 1.193 439 Y HN 0.579 nan 8.280 nan 0.000 0.582 440 G N 3.009 111.912 108.800 0.173 0.000 2.599 440 G HA2 0.195 4.151 3.960 -0.007 0.000 0.264 440 G HA3 0.195 4.151 3.960 -0.007 0.000 0.264 440 G C -0.914 174.073 174.900 0.145 0.000 1.200 440 G CA -0.867 44.325 45.100 0.152 0.000 0.896 440 G HN 0.647 nan 8.290 nan 0.000 0.536 441 F N 0.989 120.962 119.950 0.039 0.000 2.623 441 F HA 0.181 4.704 4.527 -0.006 0.000 0.386 441 F C 0.857 176.565 175.800 -0.153 0.000 1.068 441 F CA 0.226 58.200 58.000 -0.043 0.000 1.265 441 F CB 0.366 39.337 39.000 -0.048 0.000 1.026 441 F HN 0.576 nan 8.300 nan 0.000 0.568 442 E N 3.338 122.964 120.200 -0.957 0.000 2.314 442 E HA 0.559 4.905 4.350 -0.007 0.000 0.272 442 E C -1.311 174.613 176.600 -1.126 0.000 0.884 442 E CA -1.159 54.702 56.400 -0.897 0.000 0.753 442 E CB 2.120 31.453 29.700 -0.613 0.000 1.213 442 E HN 0.527 nan 8.360 nan 0.000 0.432 443 T N 2.182 116.095 114.554 -1.068 0.000 3.041 443 T HA 0.575 4.921 4.350 -0.007 0.000 0.321 443 T C -1.764 172.450 174.700 -0.810 0.000 1.184 443 T CA -0.455 61.149 62.100 -0.826 0.000 1.050 443 T CB 0.553 69.088 68.868 -0.554 0.000 1.159 443 T HN 0.482 nan 8.240 nan 0.000 0.469 444 F N 0.757 120.604 119.950 -0.171 0.000 2.740 444 F HA 0.519 5.042 4.527 -0.006 0.000 0.357 444 F C 1.876 177.613 175.800 -0.104 0.000 1.141 444 F CA -0.983 56.949 58.000 -0.115 0.000 1.044 444 F CB 0.831 39.776 39.000 -0.091 0.000 1.430 444 F HN 0.518 nan 8.300 nan 0.000 0.518 445 E N 0.358 120.649 120.200 0.151 0.000 2.077 445 E HA -0.072 4.274 4.350 -0.007 0.000 0.193 445 E C 0.277 176.902 176.600 0.041 0.000 0.989 445 E CA 1.194 57.627 56.400 0.054 0.000 0.800 445 E CB -0.261 29.463 29.700 0.040 0.000 0.746 445 E HN 0.347 nan 8.360 nan 0.000 0.452 446 I N 1.980 122.596 120.570 0.076 0.000 2.354 446 I HA 0.374 4.540 4.170 -0.007 0.000 0.286 446 I C -0.500 175.687 176.117 0.116 0.000 1.007 446 I CA -0.632 60.708 61.300 0.066 0.000 1.167 446 I CB 1.562 39.588 38.000 0.042 0.000 1.320 446 I HN 0.067 nan 8.210 nan 0.000 0.458 447 N N 4.350 123.105 118.700 0.091 0.000 2.362 447 N HA 0.512 5.248 4.740 -0.007 0.000 0.298 447 N C -0.698 174.998 175.510 0.309 0.000 1.048 447 N CA -0.272 52.865 53.050 0.147 0.000 0.858 447 N CB 2.479 40.911 38.487 -0.091 0.000 1.218 447 N HN 0.515 nan 8.380 nan 0.000 0.488 448 S N 0.217 116.120 115.700 0.339 0.000 2.971 448 S HA 0.372 4.838 4.470 -0.007 0.000 0.320 448 S C 0.687 175.351 174.600 0.106 0.000 1.111 448 S CA -0.518 57.861 58.200 0.298 0.000 0.870 448 S CB 0.183 63.448 63.200 0.108 0.000 1.331 448 S HN 0.397 nan 8.310 nan 0.000 0.635 449 F N 2.114 121.635 119.950 -0.716 0.000 2.154 449 F HA -0.061 4.462 4.527 -0.006 0.000 0.301 449 F C 1.895 177.573 175.800 -0.202 0.000 1.087 449 F CA 2.576 60.079 58.000 -0.827 0.000 1.274 449 F CB -0.472 37.957 39.000 -0.951 0.000 1.009 449 F HN 0.656 nan 8.300 nan 0.000 0.485 450 E N 0.001 120.105 120.200 -0.160 0.000 2.038 450 E HA -0.263 4.083 4.350 -0.007 0.000 0.195 450 E C 2.094 178.577 176.600 -0.195 0.000 1.000 450 E CA 1.801 58.072 56.400 -0.214 0.000 0.803 450 E CB -0.410 29.220 29.700 -0.116 0.000 0.750 450 E HN 0.407 nan 8.360 nan 0.000 0.448 451 Q N -0.455 119.335 119.800 -0.017 0.000 2.124 451 Q HA -0.092 4.244 4.340 -0.007 0.000 0.202 451 Q C 1.867 177.951 176.000 0.140 0.000 0.977 451 Q CA 1.094 56.920 55.803 0.040 0.000 0.850 451 Q CB -0.379 28.443 28.738 0.140 0.000 0.901 451 Q HN 0.304 nan 8.270 nan 0.000 0.429 452 F N -0.181 119.819 119.950 0.082 0.000 2.095 452 F HA -0.280 4.243 4.527 -0.006 0.000 0.298 452 F C 1.874 177.669 175.800 -0.008 0.000 1.104 452 F CA 1.262 59.244 58.000 -0.030 0.000 1.232 452 F CB -0.308 38.622 39.000 -0.118 0.000 0.987 452 F HN 0.077 nan 8.300 nan 0.000 0.475 453 C N 0.417 119.662 119.300 -0.091 0.000 2.429 453 C HA -0.134 4.322 4.460 -0.007 0.000 0.277 453 C C 2.789 177.737 174.990 -0.071 0.000 1.262 453 C CA 0.960 59.886 59.018 -0.152 0.000 1.733 453 C CB -1.268 26.058 27.740 -0.691 0.000 2.010 453 C HN 0.507 nan 8.230 nan 0.000 0.483 454 I N 1.606 122.074 120.570 -0.171 0.000 2.226 454 I HA -0.201 3.965 4.170 -0.007 0.000 0.245 454 I C 2.076 178.207 176.117 0.023 0.000 1.100 454 I CA 1.454 62.697 61.300 -0.096 0.000 1.374 454 I CB -0.485 37.382 38.000 -0.222 0.000 1.057 454 I HN 0.408 nan 8.210 nan 0.000 0.413 455 N N -0.176 118.512 118.700 -0.020 0.000 2.354 455 N HA -0.188 4.548 4.740 -0.007 0.000 0.179 455 N C 1.731 177.365 175.510 0.207 0.000 1.021 455 N CA 0.847 53.908 53.050 0.017 0.000 0.887 455 N CB -0.407 37.895 38.487 -0.308 0.000 0.974 455 N HN 0.344 nan 8.380 nan 0.000 0.437 456 Y N 2.040 122.344 120.300 0.008 0.000 2.145 456 Y HA -0.091 4.455 4.550 -0.006 0.000 0.286 456 Y C 2.231 178.219 175.900 0.146 0.000 1.145 456 Y CA 1.282 59.426 58.100 0.073 0.000 1.148 456 Y CB -0.877 37.600 38.460 0.028 0.000 0.981 456 Y HN 0.048 nan 8.280 nan 0.000 0.507 457 A N 0.739 123.609 122.820 0.083 0.000 1.908 457 A HA -0.243 4.072 4.320 -0.007 0.000 0.218 457 A C 2.214 179.808 177.584 0.018 0.000 1.181 457 A CA 1.903 53.915 52.037 -0.041 0.000 0.627 457 A CB -0.861 18.215 19.000 0.126 0.000 0.818 457 A HN 0.639 nan 8.150 nan 0.000 0.445 458 N N -0.352 118.425 118.700 0.128 0.000 2.244 458 N HA -0.122 4.614 4.740 -0.007 0.000 0.183 458 N C 1.532 177.085 175.510 0.072 0.000 1.016 458 N CA 1.204 54.343 53.050 0.147 0.000 0.866 458 N CB -0.219 38.463 38.487 0.324 0.000 0.980 458 N HN 0.493 nan 8.380 nan 0.000 0.430 459 E N 1.269 121.588 120.200 0.197 0.000 2.077 459 E HA -0.112 4.234 4.350 -0.007 0.000 0.193 459 E C 1.791 178.430 176.600 0.064 0.000 0.989 459 E CA 0.786 57.289 56.400 0.171 0.000 0.800 459 E CB -0.008 29.903 29.700 0.351 0.000 0.746 459 E HN 0.275 nan 8.360 nan 0.000 0.452 460 K N 0.611 121.036 120.400 0.042 0.000 2.057 460 K HA -0.041 4.275 4.320 -0.007 0.000 0.206 460 K C 2.400 178.986 176.600 -0.023 0.000 1.050 460 K CA 0.566 56.847 56.287 -0.011 0.000 0.935 460 K CB -0.341 32.093 32.500 -0.110 0.000 0.715 460 K HN 0.182 nan 8.250 nan 0.000 0.439 461 L N 1.034 122.237 121.223 -0.033 0.000 2.109 461 L HA -0.150 4.186 4.340 -0.007 0.000 0.207 461 L C 2.603 179.475 176.870 0.003 0.000 1.086 461 L CA 0.864 55.705 54.840 0.001 0.000 0.760 461 L CB -0.350 41.715 42.059 0.010 0.000 0.910 461 L HN 0.124 nan 8.230 nan 0.000 0.437 462 Q N -0.046 119.680 119.800 -0.123 0.000 2.084 462 Q HA -0.277 4.059 4.340 -0.007 0.000 0.202 462 Q C 2.107 178.104 176.000 -0.006 0.000 0.978 462 Q CA 1.619 57.304 55.803 -0.196 0.000 0.844 462 Q CB -0.250 28.109 28.738 -0.631 0.000 0.898 462 Q HN 0.568 nan 8.270 nan 0.000 0.426 463 Q N 0.499 120.305 119.800 0.010 0.000 2.084 463 Q HA -0.224 4.112 4.340 -0.007 0.000 0.202 463 Q C 2.130 178.152 176.000 0.038 0.000 0.978 463 Q CA 1.631 57.464 55.803 0.048 0.000 0.844 463 Q CB 0.004 28.773 28.738 0.052 0.000 0.898 463 Q HN 0.404 nan 8.270 nan 0.000 0.426 464 Q N -0.555 119.281 119.800 0.059 0.000 2.061 464 Q HA -0.221 4.115 4.340 -0.007 0.000 0.204 464 Q C 1.911 177.999 176.000 0.147 0.000 0.984 464 Q CA 1.732 57.589 55.803 0.090 0.000 0.846 464 Q CB -0.295 28.512 28.738 0.115 0.000 0.902 464 Q HN 0.491 nan 8.270 nan 0.000 0.421 465 F N 1.663 121.612 119.950 -0.002 0.000 2.069 465 F HA -0.228 4.295 4.527 -0.007 0.000 0.298 465 F C 1.819 177.576 175.800 -0.072 0.000 1.113 465 F CA 1.822 59.726 58.000 -0.161 0.000 1.214 465 F CB -0.446 38.242 39.000 -0.520 0.000 0.978 465 F HN 0.158 nan 8.300 nan 0.000 0.474 466 N N 0.055 118.649 118.700 -0.176 0.000 2.166 466 N HA -0.154 4.582 4.740 -0.007 0.000 0.186 466 N C 1.763 177.136 175.510 -0.229 0.000 1.019 466 N CA 1.562 54.482 53.050 -0.216 0.000 0.856 466 N CB -0.331 38.192 38.487 0.061 0.000 0.993 466 N HN 0.304 nan 8.380 nan 0.000 0.426 467 M N -0.150 119.345 119.600 -0.175 0.000 2.288 467 M HA -0.048 4.428 4.480 -0.007 0.000 0.266 467 M C 1.974 178.236 176.300 -0.063 0.000 1.072 467 M CA 0.919 56.106 55.300 -0.189 0.000 1.132 467 M CB -1.398 31.105 32.600 -0.161 0.000 1.386 467 M HN 0.314 nan 8.290 nan 0.000 0.432 468 H N -0.002 118.979 119.070 -0.148 0.000 2.321 468 H HA -0.081 4.469 4.556 -0.009 0.000 0.300 468 H C 1.864 177.091 175.328 -0.169 0.000 1.087 468 H CA 1.644 57.622 56.048 -0.117 0.000 1.319 468 H CB 0.470 30.215 29.762 -0.029 0.000 1.379 468 H HN 0.093 nan 8.280 nan 0.000 0.501 469 V N 1.075 120.766 119.914 -0.372 0.000 2.287 469 V HA -0.263 3.853 4.120 -0.007 0.000 0.248 469 V C 2.424 178.377 176.094 -0.235 0.000 1.053 469 V CA 1.980 64.045 62.300 -0.391 0.000 1.027 469 V CB -0.979 30.560 31.823 -0.473 0.000 0.646 469 V HN 0.358 nan 8.190 nan 0.000 0.447 470 F N 1.124 120.893 119.950 -0.302 0.000 2.095 470 F HA -0.212 4.314 4.527 -0.002 0.000 0.298 470 F C 2.390 178.042 175.800 -0.246 0.000 1.104 470 F CA 1.996 59.842 58.000 -0.256 0.000 1.232 470 F CB -0.290 38.461 39.000 -0.414 0.000 0.987 470 F HN 0.005 nan 8.300 nan 0.000 0.475 471 K N 0.214 120.448 120.400 -0.277 0.000 2.057 471 K HA -0.151 4.165 4.320 -0.007 0.000 0.207 471 K C 2.134 178.517 176.600 -0.361 0.000 1.049 471 K CA 1.758 57.840 56.287 -0.342 0.000 0.931 471 K CB -0.424 31.986 32.500 -0.150 0.000 0.714 471 K HN 0.351 nan 8.250 nan 0.000 0.440 472 L N 0.618 121.639 121.223 -0.336 0.000 2.046 472 L HA -0.218 4.118 4.340 -0.007 0.000 0.208 472 L C 2.478 179.227 176.870 -0.203 0.000 1.077 472 L CA 1.227 55.906 54.840 -0.268 0.000 0.747 472 L CB -0.332 41.538 42.059 -0.315 0.000 0.896 472 L HN 0.179 nan 8.230 nan 0.000 0.432 473 E N 0.092 120.149 120.200 -0.240 0.000 2.077 473 E HA -0.275 4.071 4.350 -0.007 0.000 0.193 473 E C 2.172 178.668 176.600 -0.174 0.000 0.989 473 E CA 1.282 57.600 56.400 -0.138 0.000 0.800 473 E CB -0.070 29.535 29.700 -0.158 0.000 0.746 473 E HN 0.350 nan 8.360 nan 0.000 0.452 474 Q N -0.279 119.219 119.800 -0.503 0.000 2.124 474 Q HA -0.251 4.085 4.340 -0.007 0.000 0.202 474 Q C 2.170 178.053 176.000 -0.196 0.000 0.977 474 Q CA 2.249 57.750 55.803 -0.503 0.000 0.850 474 Q CB -0.141 28.020 28.738 -0.961 0.000 0.901 474 Q HN 0.401 nan 8.270 nan 0.000 0.429 475 E N 1.068 121.158 120.200 -0.184 0.000 2.110 475 E HA -0.213 4.133 4.350 -0.007 0.000 0.193 475 E C 1.677 178.294 176.600 0.029 0.000 0.988 475 E CA 1.379 57.730 56.400 -0.081 0.000 0.804 475 E CB -0.565 29.077 29.700 -0.096 0.000 0.745 475 E HN 0.459 nan 8.360 nan 0.000 0.458 476 E N -0.513 119.742 120.200 0.093 0.000 2.077 476 E HA -0.115 4.231 4.350 -0.007 0.000 0.193 476 E C 1.929 178.691 176.600 0.269 0.000 0.989 476 E CA 1.165 57.678 56.400 0.188 0.000 0.800 476 E CB -0.400 29.434 29.700 0.224 0.000 0.746 476 E HN 0.730 nan 8.360 nan 0.000 0.452 477 Y N 0.406 120.769 120.300 0.104 0.000 2.220 477 Y HA -0.037 4.508 4.550 -0.009 0.000 0.291 477 Y C 2.491 178.395 175.900 0.007 0.000 1.129 477 Y CA 0.955 59.094 58.100 0.064 0.000 1.161 477 Y CB -0.418 38.111 38.460 0.115 0.000 0.997 477 Y HN -0.017 nan 8.280 nan 0.000 0.522 478 M N -0.342 119.378 119.600 0.201 0.000 2.159 478 M HA -0.257 4.219 4.480 -0.007 0.000 0.263 478 M C 2.034 178.368 176.300 0.058 0.000 1.063 478 M CA 1.701 57.077 55.300 0.126 0.000 1.110 478 M CB -0.316 32.331 32.600 0.079 0.000 1.374 478 M HN 0.104 nan 8.290 nan 0.000 0.411 479 K N -0.118 120.310 120.400 0.047 0.000 2.147 479 K HA -0.127 4.189 4.320 -0.007 0.000 0.205 479 K C 1.523 178.125 176.600 0.002 0.000 1.049 479 K CA 0.853 57.156 56.287 0.027 0.000 0.936 479 K CB 0.004 32.526 32.500 0.038 0.000 0.722 479 K HN 0.257 nan 8.250 nan 0.000 0.446 480 E N 0.578 120.753 120.200 -0.040 0.000 2.479 480 E HA -0.028 4.318 4.350 -0.007 0.000 0.193 480 E C -0.317 176.191 176.600 -0.154 0.000 1.049 480 E CA 0.171 56.490 56.400 -0.134 0.000 0.870 480 E CB 0.412 29.910 29.700 -0.337 0.000 0.944 480 E HN 0.227 nan 8.360 nan 0.000 0.492 481 Q N 0.027 119.778 119.800 -0.081 0.000 2.468 481 Q HA -0.197 4.139 4.340 -0.007 0.000 0.289 481 Q C -0.413 175.517 176.000 -0.117 0.000 1.299 481 Q CA 0.503 56.272 55.803 -0.056 0.000 0.838 481 Q CB -1.810 26.907 28.738 -0.036 0.000 1.195 481 Q HN 0.305 nan 8.270 nan 0.000 0.456 482 I N 0.779 121.240 120.570 -0.181 0.000 2.377 482 I HA 0.315 4.481 4.170 -0.007 0.000 0.293 482 I C -1.993 174.124 176.117 -0.000 0.000 0.987 482 I CA -2.628 58.533 61.300 -0.232 0.000 1.185 482 I CB 1.348 38.974 38.000 -0.624 0.000 1.341 482 I HN -0.186 nan 8.210 nan 0.000 0.455 483 P HA -0.116 nan 4.420 nan 0.000 0.260 483 P C 0.671 178.005 177.300 0.056 0.000 1.185 483 P CA 0.034 63.102 63.100 -0.052 0.000 0.763 483 P CB 0.119 31.744 31.700 -0.126 0.000 0.776 484 W N 3.128 124.469 121.300 0.069 0.000 2.699 484 W HA -0.072 4.584 4.660 -0.006 0.000 0.249 484 W C 0.447 176.964 176.519 -0.002 0.000 1.280 484 W CA 0.967 58.292 57.345 -0.033 0.000 1.345 484 W CB -1.921 27.501 29.460 -0.063 0.000 1.128 484 W HN 0.264 nan 8.180 nan 0.000 0.642 485 T N -0.285 114.014 114.554 -0.425 0.000 3.098 485 T HA -0.049 4.297 4.350 -0.007 0.000 0.266 485 T C 1.684 176.366 174.700 -0.030 0.000 1.145 485 T CA 0.646 62.571 62.100 -0.292 0.000 1.092 485 T CB -0.712 67.873 68.868 -0.472 0.000 0.908 485 T HN 0.220 nan 8.240 nan 0.000 0.526 486 L N 0.017 121.269 121.223 0.049 0.000 2.552 486 L HA 0.344 4.680 4.340 -0.007 0.000 0.227 486 L C 0.724 177.708 176.870 0.189 0.000 1.146 486 L CA 0.211 55.159 54.840 0.180 0.000 0.858 486 L CB -0.304 41.970 42.059 0.358 0.000 0.969 486 L HN 0.317 nan 8.230 nan 0.000 0.451 487 I N -0.161 120.476 120.570 0.111 0.000 2.395 487 I HA 0.084 4.250 4.170 -0.007 0.000 0.289 487 I C -0.026 176.252 176.117 0.269 0.000 1.023 487 I CA -0.322 61.065 61.300 0.145 0.000 1.350 487 I CB 0.951 38.993 38.000 0.071 0.000 1.409 487 I HN -0.091 nan 8.210 nan 0.000 0.507 488 D N 6.263 126.796 120.400 0.222 0.000 2.253 488 D HA 0.569 5.205 4.640 -0.007 0.000 0.249 488 D C -1.002 175.467 176.300 0.282 0.000 1.049 488 D CA 0.017 54.107 54.000 0.150 0.000 0.929 488 D CB 1.101 41.963 40.800 0.105 0.000 1.176 488 D HN 0.274 nan 8.370 nan 0.000 0.437 489 F N 0.833 120.826 119.950 0.072 0.000 2.668 489 F HA 0.411 4.935 4.527 -0.005 0.000 0.309 489 F C -2.017 173.812 175.800 0.048 0.000 1.117 489 F CA -1.423 56.615 58.000 0.062 0.000 0.951 489 F CB 0.658 39.654 39.000 -0.007 0.000 1.323 489 F HN 0.239 nan 8.300 nan 0.000 0.451 490 Y N 2.205 122.679 120.300 0.291 0.000 2.336 490 Y HA 0.415 4.960 4.550 -0.008 0.000 0.335 490 Y C -0.543 175.522 175.900 0.276 0.000 1.046 490 Y CA -0.115 58.091 58.100 0.177 0.000 1.198 490 Y CB 0.689 39.243 38.460 0.157 0.000 1.182 490 Y HN 0.755 nan 8.280 nan 0.000 0.502 491 D N 4.290 124.407 120.400 -0.471 0.000 2.427 491 D HA 0.175 4.811 4.640 -0.007 0.000 0.226 491 D C -0.232 175.917 176.300 -0.251 0.000 1.076 491 D CA -0.264 53.631 54.000 -0.176 0.000 0.849 491 D CB 0.580 41.252 40.800 -0.213 0.000 1.052 491 D HN 0.695 nan 8.370 nan 0.000 0.515 492 N N 2.258 121.000 118.700 0.069 0.000 2.467 492 N HA -0.087 4.649 4.740 -0.007 0.000 0.184 492 N C 1.245 176.828 175.510 0.122 0.000 1.106 492 N CA 0.150 53.310 53.050 0.183 0.000 0.892 492 N CB 0.249 38.873 38.487 0.229 0.000 0.969 492 N HN 0.341 nan 8.380 nan 0.000 0.454 493 Q N 1.259 121.104 119.800 0.075 0.000 2.084 493 Q HA -0.010 4.326 4.340 -0.007 0.000 0.202 493 Q C -0.938 175.103 176.000 0.068 0.000 0.978 493 Q CA 1.612 57.460 55.803 0.076 0.000 0.844 493 Q CB -0.913 27.862 28.738 0.061 0.000 0.898 493 Q HN 0.248 nan 8.270 nan 0.000 0.426 494 P HA -0.150 nan 4.420 nan 0.000 0.215 494 P C 1.277 178.616 177.300 0.065 0.000 1.153 494 P CA 1.193 64.318 63.100 0.042 0.000 0.853 494 P CB -0.277 31.431 31.700 0.014 0.000 0.788 495 C N -0.963 118.390 119.300 0.089 0.000 2.432 495 C HA -0.115 4.341 4.460 -0.007 0.000 0.277 495 C C 2.551 177.607 174.990 0.110 0.000 1.249 495 C CA 0.603 59.682 59.018 0.101 0.000 1.725 495 C CB -1.700 26.134 27.740 0.156 0.000 2.028 495 C HN 0.074 nan 8.230 nan 0.000 0.477 496 I N 1.245 121.903 120.570 0.146 0.000 2.208 496 I HA -0.238 3.928 4.170 -0.007 0.000 0.245 496 I C 2.268 178.451 176.117 0.110 0.000 1.097 496 I CA 2.215 63.617 61.300 0.169 0.000 1.363 496 I CB -0.668 37.450 38.000 0.195 0.000 1.051 496 I HN 0.522 nan 8.210 nan 0.000 0.413 497 N N 0.443 119.197 118.700 0.089 0.000 2.120 497 N HA -0.214 4.521 4.740 -0.007 0.000 0.188 497 N C 1.849 177.387 175.510 0.047 0.000 1.024 497 N CA 0.853 53.945 53.050 0.069 0.000 0.852 497 N CB -0.140 38.385 38.487 0.063 0.000 1.003 497 N HN 0.163 nan 8.380 nan 0.000 0.424 498 L N 1.407 122.649 121.223 0.031 0.000 2.079 498 L HA -0.100 4.236 4.340 -0.007 0.000 0.210 498 L C 1.693 178.545 176.870 -0.029 0.000 1.081 498 L CA 1.470 56.291 54.840 -0.032 0.000 0.752 498 L CB -0.327 41.722 42.059 -0.017 0.000 0.896 498 L HN 0.207 nan 8.230 nan 0.000 0.433 499 I N -0.502 120.074 120.570 0.009 0.000 2.235 499 I HA -0.202 3.964 4.170 -0.007 0.000 0.241 499 I C 2.277 178.364 176.117 -0.051 0.000 1.085 499 I CA 1.644 62.941 61.300 -0.005 0.000 1.378 499 I CB -0.246 37.624 38.000 -0.217 0.000 1.076 499 I HN 0.438 nan 8.210 nan 0.000 0.415 500 E N 1.133 121.299 120.200 -0.056 0.000 2.490 500 E HA 0.296 4.642 4.350 -0.007 0.000 0.209 500 E C 0.854 177.491 176.600 0.062 0.000 0.971 500 E CA -0.138 56.261 56.400 -0.003 0.000 0.988 500 E CB 0.288 30.030 29.700 0.070 0.000 1.029 500 E HN 0.265 nan 8.360 nan 0.000 0.496 501 A N 1.449 124.304 122.820 0.060 0.000 2.296 501 A HA 0.539 4.855 4.320 -0.007 0.000 0.264 501 A C 0.397 178.015 177.584 0.057 0.000 1.097 501 A CA 0.116 52.191 52.037 0.062 0.000 0.811 501 A CB 0.144 19.181 19.000 0.062 0.000 1.072 501 A HN 0.356 nan 8.150 nan 0.000 0.495 502 K N 0.403 120.830 120.400 0.045 0.000 2.489 502 K HA 0.383 4.699 4.320 -0.007 0.000 0.278 502 K C 0.768 177.394 176.600 0.043 0.000 1.000 502 K CA 0.676 56.983 56.287 0.033 0.000 1.012 502 K CB -0.597 31.913 32.500 0.018 0.000 0.903 502 K HN 1.233 nan 8.250 nan 0.000 0.485 503 M N -1.566 118.057 119.600 0.038 0.000 2.939 503 M HA -0.142 4.334 4.480 -0.007 0.000 0.194 503 M C 0.856 177.252 176.300 0.161 0.000 0.617 503 M CA 1.368 56.693 55.300 0.041 0.000 0.734 503 M CB -2.641 29.943 32.600 -0.026 0.000 2.637 503 M HN 1.084 nan 8.290 nan 0.000 0.316 504 G N -0.273 108.613 108.800 0.143 0.000 2.553 504 G HA2 0.410 4.366 3.960 -0.007 0.000 0.278 504 G HA3 0.410 4.366 3.960 -0.007 0.000 0.278 504 G C 1.055 176.006 174.900 0.084 0.000 1.349 504 G CA -0.031 45.136 45.100 0.111 0.000 1.037 504 G HN 0.111 nan 8.290 nan 0.000 0.508 505 V N -0.067 119.849 119.914 0.004 0.000 2.295 505 V HA -0.143 3.973 4.120 -0.007 0.000 0.246 505 V C 2.912 179.106 176.094 0.167 0.000 1.049 505 V CA 1.506 63.822 62.300 0.028 0.000 1.024 505 V CB -0.754 31.082 31.823 0.021 0.000 0.648 505 V HN 0.498 nan 8.190 nan 0.000 0.447 506 L N -0.060 121.265 121.223 0.170 0.000 2.093 506 L HA -0.156 4.180 4.340 -0.007 0.000 0.208 506 L C 2.393 179.330 176.870 0.112 0.000 1.085 506 L CA 1.803 56.748 54.840 0.176 0.000 0.755 506 L CB -0.587 41.598 42.059 0.210 0.000 0.904 506 L HN 0.397 nan 8.230 nan 0.000 0.435 507 D N 0.336 120.790 120.400 0.091 0.000 2.117 507 D HA -0.163 4.473 4.640 -0.007 0.000 0.198 507 D C 2.293 178.626 176.300 0.054 0.000 0.982 507 D CA 1.217 55.246 54.000 0.049 0.000 0.828 507 D CB 0.031 40.856 40.800 0.042 0.000 0.967 507 D HN 0.170 nan 8.370 nan 0.000 0.464 508 L N -0.163 121.129 121.223 0.116 0.000 2.093 508 L HA -0.111 4.225 4.340 -0.007 0.000 0.208 508 L C 2.391 179.367 176.870 0.177 0.000 1.085 508 L CA 0.362 55.305 54.840 0.171 0.000 0.755 508 L CB -0.367 41.822 42.059 0.217 0.000 0.904 508 L HN 0.186 nan 8.230 nan 0.000 0.435 509 L N -0.003 121.272 121.223 0.087 0.000 2.017 509 L HA -0.222 4.114 4.340 -0.007 0.000 0.208 509 L C 2.013 178.716 176.870 -0.279 0.000 1.073 509 L CA 1.931 56.506 54.840 -0.441 0.000 0.745 509 L CB -0.650 41.124 42.059 -0.474 0.000 0.894 509 L HN 0.162 nan 8.230 nan 0.000 0.432 510 D N -0.487 119.840 120.400 -0.121 0.000 2.123 510 D HA -0.166 4.470 4.640 -0.007 0.000 0.196 510 D C 2.131 178.381 176.300 -0.084 0.000 0.992 510 D CA 1.104 55.049 54.000 -0.093 0.000 0.833 510 D CB -0.022 40.741 40.800 -0.062 0.000 0.954 510 D HN 0.390 nan 8.370 nan 0.000 0.455 511 E N 0.420 120.588 120.200 -0.054 0.000 2.110 511 E HA -0.163 4.183 4.350 -0.007 0.000 0.193 511 E C 2.007 178.584 176.600 -0.038 0.000 0.988 511 E CA 0.700 57.079 56.400 -0.035 0.000 0.804 511 E CB -0.121 29.573 29.700 -0.010 0.000 0.745 511 E HN 0.264 nan 8.360 nan 0.000 0.458 512 E N 0.114 120.284 120.200 -0.049 0.000 2.150 512 E HA -0.084 4.262 4.350 -0.007 0.000 0.193 512 E C 1.972 178.518 176.600 -0.090 0.000 0.985 512 E CA 0.586 56.958 56.400 -0.047 0.000 0.814 512 E CB -0.262 29.424 29.700 -0.023 0.000 0.752 512 E HN 0.161 nan 8.360 nan 0.000 0.466 513 C N 1.414 120.632 119.300 -0.138 0.000 2.419 513 C HA -0.055 4.401 4.460 -0.007 0.000 0.283 513 C C 2.132 177.073 174.990 -0.081 0.000 1.373 513 C CA 1.193 60.134 59.018 -0.129 0.000 1.781 513 C CB -0.791 26.856 27.740 -0.154 0.000 1.886 513 C HN 0.460 nan 8.230 nan 0.000 0.520 514 K N -0.000 120.362 120.400 -0.062 0.000 2.404 514 K HA 0.132 4.448 4.320 -0.007 0.000 0.194 514 K C 0.270 176.849 176.600 -0.034 0.000 1.023 514 K CA 0.380 56.640 56.287 -0.044 0.000 1.094 514 K CB -0.059 32.419 32.500 -0.037 0.000 0.841 514 K HN 0.432 nan 8.250 nan 0.000 0.523 515 M N 2.425 122.005 119.600 -0.033 0.000 2.108 515 M HA 0.178 4.654 4.480 -0.007 0.000 0.354 515 M C -1.833 174.454 176.300 -0.022 0.000 1.229 515 M CA -1.997 53.289 55.300 -0.022 0.000 1.081 515 M CB 1.279 33.870 32.600 -0.015 0.000 1.606 515 M HN -0.223 nan 8.290 nan 0.000 0.467 516 P HA -0.168 nan 4.420 nan 0.000 0.216 516 P C 0.937 178.231 177.300 -0.011 0.000 1.154 516 P CA 1.277 64.368 63.100 -0.014 0.000 0.865 516 P CB 0.136 31.831 31.700 -0.008 0.000 0.789 517 K N -1.372 119.025 120.400 -0.006 0.000 2.374 517 K HA 0.277 4.593 4.320 -0.007 0.000 0.196 517 K C 1.263 177.864 176.600 0.002 0.000 1.023 517 K CA 0.311 56.598 56.287 -0.000 0.000 1.103 517 K CB -0.351 32.151 32.500 0.003 0.000 0.848 517 K HN 0.284 nan 8.250 nan 0.000 0.528 518 G N 1.678 110.475 108.800 -0.005 0.000 2.305 518 G HA2 0.244 4.200 3.960 -0.007 0.000 0.243 518 G HA3 0.244 4.200 3.960 -0.007 0.000 0.243 518 G C 0.097 174.997 174.900 0.000 0.000 1.288 518 G CA 0.492 45.591 45.100 -0.001 0.000 0.901 518 G HN 0.432 nan 8.290 nan 0.000 0.516 519 S N 0.509 116.226 115.700 0.028 0.000 2.671 519 S HA 0.409 4.875 4.470 -0.007 0.000 0.277 519 S C 0.374 175.032 174.600 0.096 0.000 1.165 519 S CA -0.654 57.569 58.200 0.039 0.000 0.822 519 S CB 1.819 65.043 63.200 0.040 0.000 1.150 519 S HN 0.338 nan 8.310 nan 0.000 0.479 520 D N 0.896 121.362 120.400 0.111 0.000 2.144 520 D HA -0.072 4.564 4.640 -0.007 0.000 0.199 520 D C 0.897 177.310 176.300 0.189 0.000 0.984 520 D CA 1.434 55.559 54.000 0.208 0.000 0.834 520 D CB -0.288 40.623 40.800 0.186 0.000 0.955 520 D HN 0.554 nan 8.370 nan 0.000 0.465 521 D N -0.249 120.217 120.400 0.110 0.000 2.123 521 D HA -0.092 4.544 4.640 -0.007 0.000 0.200 521 D C 2.301 178.623 176.300 0.036 0.000 0.976 521 D CA 1.695 55.734 54.000 0.065 0.000 0.831 521 D CB -0.400 40.435 40.800 0.058 0.000 0.974 521 D HN 0.310 nan 8.370 nan 0.000 0.469 522 T N -2.238 112.350 114.554 0.056 0.000 2.904 522 T HA -0.156 4.190 4.350 -0.007 0.000 0.267 522 T C 1.922 176.647 174.700 0.042 0.000 1.059 522 T CA 0.632 62.754 62.100 0.036 0.000 1.137 522 T CB -0.609 68.283 68.868 0.041 0.000 0.879 522 T HN 0.189 nan 8.240 nan 0.000 0.467 523 W N 2.577 123.806 121.300 -0.119 0.000 2.355 523 W HA 0.205 4.860 4.660 -0.007 0.000 0.309 523 W C 2.617 178.977 176.519 -0.265 0.000 1.206 523 W CA 0.924 58.167 57.345 -0.170 0.000 1.284 523 W CB -0.885 28.480 29.460 -0.158 0.000 1.145 523 W HN 0.354 nan 8.180 nan 0.000 0.502 524 A N 0.185 122.758 122.820 -0.412 0.000 1.917 524 A HA -0.285 4.031 4.320 -0.007 0.000 0.219 524 A C 1.952 178.953 177.584 -0.971 0.000 1.182 524 A CA 2.020 53.574 52.037 -0.804 0.000 0.633 524 A CB -0.894 17.831 19.000 -0.459 0.000 0.819 524 A HN 0.415 nan 8.150 nan 0.000 0.448 525 Q N -0.152 119.371 119.800 -0.462 0.000 2.119 525 Q HA -0.123 4.213 4.340 -0.007 0.000 0.201 525 Q C 1.929 177.786 176.000 -0.239 0.000 0.972 525 Q CA 1.235 56.891 55.803 -0.246 0.000 0.847 525 Q CB -0.343 28.367 28.738 -0.047 0.000 0.903 525 Q HN 0.606 nan 8.270 nan 0.000 0.433 526 K N 0.691 120.934 120.400 -0.262 0.000 2.057 526 K HA -0.052 4.264 4.320 -0.007 0.000 0.207 526 K C 2.312 178.719 176.600 -0.323 0.000 1.049 526 K CA 0.640 56.797 56.287 -0.217 0.000 0.931 526 K CB -0.342 32.089 32.500 -0.115 0.000 0.714 526 K HN 0.241 nan 8.250 nan 0.000 0.440 527 L N 0.023 120.912 121.223 -0.557 0.000 2.012 527 L HA -0.229 4.107 4.340 -0.007 0.000 0.210 527 L C 2.560 179.209 176.870 -0.368 0.000 1.073 527 L CA 1.409 55.912 54.840 -0.562 0.000 0.748 527 L CB -0.694 40.857 42.059 -0.846 0.000 0.891 527 L HN 0.093 nan 8.230 nan 0.000 0.431 528 Y N 0.104 120.288 120.300 -0.194 0.000 2.145 528 Y HA -0.194 4.352 4.550 -0.007 0.000 0.286 528 Y C 2.595 178.403 175.900 -0.153 0.000 1.145 528 Y CA 0.616 58.664 58.100 -0.085 0.000 1.148 528 Y CB -1.223 37.239 38.460 0.003 0.000 0.981 528 Y HN 0.247 nan 8.280 nan 0.000 0.507 529 N N -0.528 118.166 118.700 -0.009 0.000 2.094 529 N HA -0.144 4.592 4.740 -0.007 0.000 0.191 529 N C 1.727 177.133 175.510 -0.174 0.000 1.023 529 N CA 2.065 55.071 53.050 -0.074 0.000 0.857 529 N CB -0.730 37.706 38.487 -0.085 0.000 1.013 529 N HN 0.359 nan 8.380 nan 0.000 0.426 530 T N -0.419 113.948 114.554 -0.310 0.000 2.976 530 T HA 0.050 4.396 4.350 -0.007 0.000 0.257 530 T C 1.192 175.473 174.700 -0.698 0.000 1.051 530 T CA 0.780 62.561 62.100 -0.531 0.000 1.141 530 T CB 0.081 68.522 68.868 -0.712 0.000 0.881 530 T HN 0.373 nan 8.240 nan 0.000 0.461 531 H N -0.831 117.991 119.070 -0.414 0.000 2.927 531 H HA 0.343 4.895 4.556 -0.007 0.000 0.255 531 H C 0.383 175.522 175.328 -0.316 0.000 0.974 531 H CA -0.442 55.291 56.048 -0.524 0.000 1.199 531 H CB 0.036 29.146 29.762 -1.087 0.000 1.447 531 H HN 0.178 nan 8.280 nan 0.000 0.467 532 L N 3.057 124.231 121.223 -0.083 0.000 2.499 532 L HA 0.014 4.350 4.340 -0.007 0.000 0.273 532 L C 0.659 177.585 176.870 0.093 0.000 1.195 532 L CA 0.409 55.363 54.840 0.189 0.000 0.882 532 L CB 0.079 42.262 42.059 0.207 0.000 1.133 532 L HN 0.255 nan 8.230 nan 0.000 0.483 533 N N 2.592 121.365 118.700 0.121 0.000 2.900 533 N HA -0.252 4.484 4.740 -0.007 0.000 0.240 533 N C 0.419 175.958 175.510 0.047 0.000 0.953 533 N CA 1.720 54.810 53.050 0.067 0.000 0.950 533 N CB -0.624 37.882 38.487 0.033 0.000 1.102 533 N HN 0.736 nan 8.380 nan 0.000 0.593 534 K N -0.821 119.608 120.400 0.048 0.000 2.438 534 K HA 0.272 4.588 4.320 -0.007 0.000 0.206 534 K C -0.086 176.548 176.600 0.056 0.000 1.081 534 K CA 0.110 56.410 56.287 0.023 0.000 1.053 534 K CB 1.257 33.737 32.500 -0.032 0.000 0.908 534 K HN 0.228 nan 8.250 nan 0.000 0.556 535 C N 0.434 119.798 119.300 0.107 0.000 2.505 535 C HA 0.557 5.013 4.460 -0.007 0.000 0.342 535 C C 1.356 176.436 174.990 0.150 0.000 1.121 535 C CA -0.605 58.492 59.018 0.131 0.000 1.306 535 C CB 0.529 28.372 27.740 0.173 0.000 1.897 535 C HN 0.514 nan 8.230 nan 0.000 0.446 536 A N 4.452 127.334 122.820 0.103 0.000 2.125 536 A HA 0.015 4.331 4.320 -0.007 0.000 0.219 536 A C 1.566 179.213 177.584 0.104 0.000 1.156 536 A CA 1.352 53.443 52.037 0.090 0.000 0.671 536 A CB -0.257 18.776 19.000 0.056 0.000 0.794 536 A HN 0.917 nan 8.150 nan 0.000 0.459 537 L N -2.162 119.135 121.223 0.124 0.000 2.592 537 L HA 0.257 4.593 4.340 -0.007 0.000 0.227 537 L C 0.288 177.263 176.870 0.174 0.000 1.127 537 L CA -0.121 54.791 54.840 0.120 0.000 0.884 537 L CB -0.114 42.003 42.059 0.096 0.000 1.065 537 L HN 0.441 nan 8.230 nan 0.000 0.457 538 F N 1.080 121.068 119.950 0.064 0.000 2.482 538 F HA 0.472 4.995 4.527 -0.007 0.000 0.331 538 F C -0.032 175.828 175.800 0.099 0.000 1.115 538 F CA -0.462 57.595 58.000 0.096 0.000 0.955 538 F CB 1.216 40.267 39.000 0.084 0.000 1.136 538 F HN -0.120 nan 8.300 nan 0.000 0.452 539 E N 4.252 124.232 120.200 -0.368 0.000 2.393 539 E HA 0.289 4.635 4.350 -0.007 0.000 0.273 539 E C -1.624 174.755 176.600 -0.367 0.000 0.918 539 E CA -1.345 54.929 56.400 -0.210 0.000 0.773 539 E CB 2.727 32.367 29.700 -0.100 0.000 1.275 539 E HN 0.463 nan 8.360 nan 0.000 0.451 540 K N 2.296 122.598 120.400 -0.164 0.000 2.206 540 K HA 0.426 4.741 4.320 -0.007 0.000 0.264 540 K C -2.592 173.940 176.600 -0.113 0.000 0.967 540 K CA -2.011 54.186 56.287 -0.150 0.000 0.844 540 K CB 1.054 33.368 32.500 -0.309 0.000 1.099 540 K HN 0.122 nan 8.250 nan 0.000 0.441 541 P HA 0.097 nan 4.420 nan 0.000 0.268 541 P C -0.224 177.040 177.300 -0.060 0.000 1.205 541 P CA -0.116 62.950 63.100 -0.056 0.000 0.771 541 P CB 0.639 32.320 31.700 -0.031 0.000 0.858 542 R N 1.518 121.988 120.500 -0.049 0.000 2.189 542 R HA 0.026 4.362 4.340 -0.007 0.000 0.223 542 R C 1.056 177.334 176.300 -0.037 0.000 1.092 542 R CA 0.998 57.070 56.100 -0.047 0.000 0.989 542 R CB -0.269 30.010 30.300 -0.036 0.000 0.876 542 R HN 0.460 nan 8.270 nan 0.000 0.457 543 L N -0.201 121.007 121.223 -0.025 0.000 3.066 543 L HA 0.242 4.578 4.340 -0.007 0.000 0.265 543 L C -0.117 176.754 176.870 0.001 0.000 1.232 543 L CA -0.272 54.560 54.840 -0.012 0.000 1.031 543 L CB 1.089 43.144 42.059 -0.008 0.000 1.379 543 L HN -0.071 nan 8.230 nan 0.000 0.563 544 S N -0.519 115.182 115.700 0.003 0.000 2.540 544 S HA 0.411 4.877 4.470 -0.007 0.000 0.275 544 S C -0.018 174.620 174.600 0.064 0.000 1.123 544 S CA -0.642 57.580 58.200 0.037 0.000 0.907 544 S CB 1.182 64.410 63.200 0.047 0.000 1.081 544 S HN 0.201 nan 8.310 nan 0.000 0.476 545 N N 2.805 121.571 118.700 0.111 0.000 2.214 545 N HA 0.218 4.954 4.740 -0.007 0.000 0.214 545 N C -0.341 175.328 175.510 0.266 0.000 1.132 545 N CA 0.038 53.218 53.050 0.218 0.000 0.856 545 N CB 0.567 39.153 38.487 0.165 0.000 1.020 545 N HN 0.557 nan 8.380 nan 0.000 0.509 546 K N 0.245 120.762 120.400 0.195 0.000 2.706 546 K HA 0.443 4.759 4.320 -0.007 0.000 0.203 546 K C -0.579 176.115 176.600 0.156 0.000 1.102 546 K CA -0.147 56.228 56.287 0.148 0.000 1.058 546 K CB 1.607 34.176 32.500 0.116 0.000 0.779 546 K HN 0.019 nan 8.250 nan 0.000 0.483 547 A N 1.023 123.966 122.820 0.205 0.000 2.609 547 A HA 0.803 5.119 4.320 -0.007 0.000 0.291 547 A C -1.620 176.121 177.584 0.262 0.000 1.096 547 A CA -0.847 51.286 52.037 0.161 0.000 0.684 547 A CB 0.968 20.007 19.000 0.066 0.000 1.282 547 A HN 0.243 nan 8.150 nan 0.000 0.412 548 F N -1.005 118.947 119.950 0.003 0.000 2.626 548 F HA 0.894 5.417 4.527 -0.007 0.000 0.311 548 F C -1.242 174.502 175.800 -0.093 0.000 1.088 548 F CA -1.195 56.731 58.000 -0.123 0.000 0.949 548 F CB 1.292 40.173 39.000 -0.199 0.000 1.322 548 F HN 0.402 nan 8.300 nan 0.000 0.461 549 I N 3.758 124.222 120.570 -0.177 0.000 2.465 549 I HA 0.420 4.586 4.170 -0.007 0.000 0.291 549 I C -0.981 175.122 176.117 -0.023 0.000 1.014 549 I CA -0.890 60.335 61.300 -0.125 0.000 1.093 549 I CB 1.902 39.821 38.000 -0.134 0.000 1.267 549 I HN 0.428 nan 8.210 nan 0.000 0.431 550 I N 5.451 126.109 120.570 0.145 0.000 2.433 550 I HA 0.270 4.436 4.170 -0.007 0.000 0.292 550 I C 0.073 176.212 176.117 0.036 0.000 1.001 550 I CA -0.776 60.603 61.300 0.132 0.000 1.119 550 I CB 1.685 39.803 38.000 0.196 0.000 1.289 550 I HN 0.570 nan 8.210 nan 0.000 0.438 551 K N 6.502 126.908 120.400 0.009 0.000 2.262 551 K HA 0.189 4.505 4.320 -0.007 0.000 0.288 551 K C -0.184 176.430 176.600 0.023 0.000 1.090 551 K CA -0.292 56.019 56.287 0.039 0.000 0.918 551 K CB 0.253 32.788 32.500 0.058 0.000 1.139 551 K HN 0.509 nan 8.250 nan 0.000 0.462 552 H N 3.219 122.368 119.070 0.132 0.000 2.505 552 H HA -0.000 4.552 4.556 -0.007 0.000 0.358 552 H C 1.256 176.584 175.328 -0.000 0.000 1.304 552 H CA -0.160 55.970 56.048 0.137 0.000 1.393 552 H CB 0.637 30.495 29.762 0.160 0.000 1.591 552 H HN 0.628 nan 8.280 nan 0.000 0.595 553 F N 0.085 120.118 119.950 0.138 0.000 2.161 553 F HA -0.117 4.406 4.527 -0.006 0.000 0.300 553 F C 1.950 177.587 175.800 -0.271 0.000 1.089 553 F CA 1.343 59.302 58.000 -0.068 0.000 1.282 553 F CB -0.507 38.409 39.000 -0.141 0.000 1.010 553 F HN 0.378 nan 8.300 nan 0.000 0.485 554 A N -1.373 120.522 122.820 -1.540 0.000 1.997 554 A HA 0.218 4.534 4.320 -0.007 0.000 0.212 554 A C 0.322 177.500 177.584 -0.676 0.000 1.178 554 A CA 0.868 52.084 52.037 -1.369 0.000 0.698 554 A CB -0.148 17.449 19.000 -2.337 0.000 0.842 554 A HN 0.464 nan 8.150 nan 0.000 0.458 555 D N -2.084 118.038 120.400 -0.464 0.000 2.755 555 D HA 0.200 4.836 4.640 -0.007 0.000 0.277 555 D C -1.441 174.882 176.300 0.038 0.000 1.261 555 D CA -0.526 53.398 54.000 -0.127 0.000 0.759 555 D CB 0.698 41.473 40.800 -0.042 0.000 1.279 555 D HN 0.080 nan 8.370 nan 0.000 0.420 556 K N 0.539 120.961 120.400 0.037 0.000 2.350 556 K HA 0.488 4.804 4.320 -0.007 0.000 0.279 556 K C -0.544 176.082 176.600 0.044 0.000 1.027 556 K CA -0.356 55.965 56.287 0.056 0.000 0.969 556 K CB 1.132 33.636 32.500 0.006 0.000 0.954 556 K HN 0.049 nan 8.250 nan 0.000 0.474 557 V N 2.732 122.672 119.914 0.043 0.000 2.483 557 V HA 0.149 4.265 4.120 -0.007 0.000 0.297 557 V C -0.365 175.511 176.094 -0.363 0.000 1.027 557 V CA -0.840 61.347 62.300 -0.189 0.000 0.855 557 V CB 1.517 33.178 31.823 -0.270 0.000 0.995 557 V HN 0.755 nan 8.190 nan 0.000 0.424 558 E N 3.768 123.741 120.200 -0.378 0.000 2.167 558 E HA 0.412 4.758 4.350 -0.007 0.000 0.284 558 E C -1.674 174.635 176.600 -0.484 0.000 1.016 558 E CA -0.455 55.738 56.400 -0.346 0.000 0.817 558 E CB 0.787 30.374 29.700 -0.188 0.000 1.080 558 E HN 0.627 nan 8.360 nan 0.000 0.397 559 Y N 2.733 122.800 120.300 -0.389 0.000 2.341 559 Y HA 0.184 4.730 4.550 -0.007 0.000 0.337 559 Y C 0.218 175.971 175.900 -0.245 0.000 1.014 559 Y CA -1.000 56.904 58.100 -0.327 0.000 1.111 559 Y CB 1.393 39.493 38.460 -0.599 0.000 1.194 559 Y HN 0.378 nan 8.280 nan 0.000 0.462 560 Q N 1.499 121.406 119.800 0.178 0.000 2.286 560 Q HA 0.118 4.454 4.340 -0.007 0.000 0.257 560 Q C 0.633 176.854 176.000 0.369 0.000 0.941 560 Q CA -0.065 55.861 55.803 0.204 0.000 0.912 560 Q CB 1.427 30.274 28.738 0.182 0.000 1.192 560 Q HN 0.935 nan 8.270 nan 0.000 0.410 561 C N 1.164 120.642 119.300 0.296 0.000 2.448 561 C HA -0.063 4.393 4.460 -0.007 0.000 0.280 561 C C 1.242 176.520 174.990 0.481 0.000 1.398 561 C CA 0.009 59.263 59.018 0.393 0.000 1.774 561 C CB -0.517 27.392 27.740 0.281 0.000 1.888 561 C HN 0.762 nan 8.230 nan 0.000 0.519 562 E N 0.282 120.679 120.200 0.329 0.000 2.585 562 E HA 0.265 4.611 4.350 -0.007 0.000 0.252 562 E C 1.255 177.991 176.600 0.227 0.000 0.981 562 E CA 0.820 57.356 56.400 0.227 0.000 0.943 562 E CB -0.057 29.730 29.700 0.146 0.000 0.923 562 E HN 0.581 nan 8.360 nan 0.000 0.486 563 G N 4.171 113.059 108.800 0.146 0.000 2.176 563 G HA2 -0.335 3.621 3.960 -0.007 0.000 0.253 563 G HA3 -0.335 3.621 3.960 -0.007 0.000 0.253 563 G C 0.509 175.403 174.900 -0.009 0.000 0.979 563 G CA 0.266 45.394 45.100 0.045 0.000 0.641 563 G HN 0.647 nan 8.290 nan 0.000 0.530 564 F N 0.108 120.004 119.950 -0.090 0.000 2.134 564 F HA 0.090 4.612 4.527 -0.007 0.000 0.299 564 F C 2.700 178.191 175.800 -0.514 0.000 1.097 564 F CA 1.791 59.624 58.000 -0.278 0.000 1.264 564 F CB -0.186 38.654 39.000 -0.266 0.000 1.001 564 F HN 0.245 nan 8.300 nan 0.000 0.479 565 L N 0.403 121.492 121.223 -0.223 0.000 2.056 565 L HA -0.156 4.180 4.340 -0.007 0.000 0.207 565 L C 2.788 179.499 176.870 -0.264 0.000 1.078 565 L CA 2.303 56.962 54.840 -0.301 0.000 0.749 565 L CB -1.523 40.410 42.059 -0.211 0.000 0.901 565 L HN 0.220 nan 8.230 nan 0.000 0.433 566 E N 0.037 120.119 120.200 -0.197 0.000 2.106 566 E HA -0.238 4.108 4.350 -0.007 0.000 0.192 566 E C 2.179 178.645 176.600 -0.223 0.000 0.984 566 E CA 1.591 57.888 56.400 -0.172 0.000 0.806 566 E CB -0.629 29.000 29.700 -0.119 0.000 0.750 566 E HN 0.557 nan 8.360 nan 0.000 0.458 567 K N -0.168 120.043 120.400 -0.315 0.000 2.148 567 K HA -0.074 4.242 4.320 -0.007 0.000 0.204 567 K C 2.294 178.561 176.600 -0.555 0.000 1.050 567 K CA 1.166 57.222 56.287 -0.385 0.000 0.942 567 K CB -0.046 32.204 32.500 -0.416 0.000 0.724 567 K HN 0.280 nan 8.250 nan 0.000 0.446 568 N N 1.317 119.570 118.700 -0.745 0.000 2.216 568 N HA -0.109 4.627 4.740 -0.007 0.000 0.183 568 N C 1.245 176.601 175.510 -0.256 0.000 1.017 568 N CA 1.354 54.035 53.050 -0.614 0.000 0.861 568 N CB 0.225 38.370 38.487 -0.569 0.000 0.986 568 N HN 0.073 nan 8.380 nan 0.000 0.428 569 K N -0.385 119.883 120.400 -0.221 0.000 2.076 569 K HA -0.050 4.266 4.320 -0.007 0.000 0.204 569 K C -0.083 176.468 176.600 -0.081 0.000 1.051 569 K CA 0.734 56.946 56.287 -0.124 0.000 0.949 569 K CB 0.054 32.481 32.500 -0.120 0.000 0.726 569 K HN 0.060 nan 8.250 nan 0.000 0.443 570 D N 1.648 121.991 120.400 -0.095 0.000 2.697 570 D HA -0.124 4.512 4.640 -0.007 0.000 0.238 570 D C -1.151 175.120 176.300 -0.049 0.000 1.152 570 D CA 0.709 54.677 54.000 -0.053 0.000 0.666 570 D CB -1.152 39.647 40.800 -0.001 0.000 1.037 570 D HN 0.073 nan 8.370 nan 0.000 0.423 571 T N 0.063 114.577 114.554 -0.066 0.000 2.901 571 T HA 0.424 4.770 4.350 -0.007 0.000 0.301 571 T C 0.475 175.125 174.700 -0.083 0.000 1.012 571 T CA -0.368 61.696 62.100 -0.060 0.000 1.135 571 T CB 1.435 70.282 68.868 -0.036 0.000 0.936 571 T HN 0.051 nan 8.240 nan 0.000 0.539 572 V N 3.522 123.372 119.914 -0.106 0.000 2.656 572 V HA 0.304 4.420 4.120 -0.007 0.000 0.307 572 V C -0.551 175.542 176.094 -0.001 0.000 1.051 572 V CA -1.217 60.996 62.300 -0.145 0.000 0.893 572 V CB 1.606 33.220 31.823 -0.348 0.000 0.999 572 V HN 0.858 nan 8.190 nan 0.000 0.426 573 Y N 1.377 121.594 120.300 -0.138 0.000 2.677 573 Y HA -0.079 4.467 4.550 -0.007 0.000 0.335 573 Y C 1.778 177.572 175.900 -0.178 0.000 1.162 573 Y CA 0.240 58.260 58.100 -0.132 0.000 1.483 573 Y CB 0.885 39.301 38.460 -0.074 0.000 1.209 573 Y HN 0.868 nan 8.280 nan 0.000 0.528 574 E N 2.425 122.585 120.200 -0.066 0.000 2.130 574 E HA -0.208 4.138 4.350 -0.007 0.000 0.196 574 E C 1.485 177.955 176.600 -0.216 0.000 0.998 574 E CA 1.738 58.047 56.400 -0.152 0.000 0.806 574 E CB 0.054 29.657 29.700 -0.162 0.000 0.738 574 E HN 0.707 nan 8.360 nan 0.000 0.459 575 E N 0.252 120.265 120.200 -0.311 0.000 2.150 575 E HA -0.139 4.207 4.350 -0.007 0.000 0.193 575 E C 2.266 178.666 176.600 -0.334 0.000 0.985 575 E CA 1.254 57.315 56.400 -0.564 0.000 0.814 575 E CB -0.413 28.553 29.700 -1.223 0.000 0.752 575 E HN 0.600 nan 8.360 nan 0.000 0.466 576 Q N 0.046 119.795 119.800 -0.086 0.000 2.079 576 Q HA -0.051 4.285 4.340 -0.007 0.000 0.200 576 Q C 2.370 178.350 176.000 -0.032 0.000 0.974 576 Q CA 0.979 56.810 55.803 0.046 0.000 0.840 576 Q CB -0.121 28.686 28.738 0.115 0.000 0.898 576 Q HN 0.294 nan 8.270 nan 0.000 0.430 577 I N 0.982 121.471 120.570 -0.135 0.000 2.315 577 I HA -0.268 3.898 4.170 -0.007 0.000 0.248 577 I C 2.816 178.788 176.117 -0.242 0.000 1.117 577 I CA 1.492 62.621 61.300 -0.285 0.000 1.404 577 I CB -0.465 37.330 38.000 -0.342 0.000 1.071 577 I HN 0.176 nan 8.210 nan 0.000 0.419 578 K N 0.612 120.908 120.400 -0.174 0.000 2.097 578 K HA -0.113 4.203 4.320 -0.007 0.000 0.206 578 K C 2.005 178.573 176.600 -0.053 0.000 1.049 578 K CA 1.849 58.063 56.287 -0.121 0.000 0.933 578 K CB -1.480 30.929 32.500 -0.152 0.000 0.717 578 K HN 0.214 nan 8.250 nan 0.000 0.442 579 V N 1.409 121.312 119.914 -0.019 0.000 2.295 579 V HA -0.246 3.870 4.120 -0.007 0.000 0.246 579 V C 2.558 178.703 176.094 0.085 0.000 1.049 579 V CA 1.943 64.289 62.300 0.077 0.000 1.024 579 V CB -0.469 31.456 31.823 0.171 0.000 0.648 579 V HN 0.538 nan 8.190 nan 0.000 0.447 580 L N -0.679 120.583 121.223 0.065 0.000 2.056 580 L HA -0.168 4.168 4.340 -0.007 0.000 0.207 580 L C 2.568 179.508 176.870 0.117 0.000 1.078 580 L CA 1.600 56.506 54.840 0.110 0.000 0.749 580 L CB -0.723 41.417 42.059 0.135 0.000 0.901 580 L HN 0.250 nan 8.230 nan 0.000 0.433 581 K N 0.213 120.647 120.400 0.057 0.000 2.152 581 K HA -0.145 4.171 4.320 -0.007 0.000 0.206 581 K C 2.137 178.784 176.600 0.078 0.000 1.048 581 K CA 1.723 58.076 56.287 0.111 0.000 0.933 581 K CB -0.119 32.411 32.500 0.051 0.000 0.721 581 K HN 0.379 nan 8.250 nan 0.000 0.447 582 S N 0.008 115.744 115.700 0.059 0.000 2.593 582 S HA 0.018 4.484 4.470 -0.007 0.000 0.217 582 S C 0.680 175.318 174.600 0.064 0.000 0.966 582 S CA -0.398 57.835 58.200 0.055 0.000 0.914 582 S CB 0.185 63.414 63.200 0.049 0.000 0.776 582 S HN 0.066 nan 8.310 nan 0.000 0.523 583 S N 1.656 117.402 115.700 0.076 0.000 2.626 583 S HA 0.082 4.548 4.470 -0.007 0.000 0.303 583 S C 1.138 175.780 174.600 0.071 0.000 1.256 583 S CA -0.218 58.033 58.200 0.085 0.000 1.069 583 S CB 0.302 63.565 63.200 0.105 0.000 0.807 583 S HN 0.408 nan 8.310 nan 0.000 0.500 584 K N 4.110 124.553 120.400 0.071 0.000 2.202 584 K HA 0.085 4.401 4.320 -0.007 0.000 0.201 584 K C 1.743 178.377 176.600 0.056 0.000 1.051 584 K CA 1.143 57.463 56.287 0.055 0.000 0.977 584 K CB -0.193 32.336 32.500 0.047 0.000 0.792 584 K HN 0.630 nan 8.250 nan 0.000 0.469 585 K N 0.462 120.906 120.400 0.074 0.000 2.469 585 K HA 0.127 4.443 4.320 -0.007 0.000 0.204 585 K C -0.431 176.247 176.600 0.130 0.000 1.047 585 K CA -0.341 55.987 56.287 0.069 0.000 1.072 585 K CB 0.057 32.580 32.500 0.038 0.000 0.863 585 K HN 0.034 nan 8.250 nan 0.000 0.530 586 F N 1.987 121.903 119.950 -0.057 0.000 2.359 586 F HA 0.460 4.983 4.527 -0.007 0.000 0.369 586 F C 1.082 176.820 175.800 -0.104 0.000 1.084 586 F CA -1.458 56.486 58.000 -0.093 0.000 1.096 586 F CB 1.050 39.994 39.000 -0.093 0.000 1.335 586 F HN 0.121 nan 8.300 nan 0.000 0.457 587 K N 4.228 124.630 120.400 0.002 0.000 2.097 587 K HA -0.135 4.181 4.320 -0.007 0.000 0.206 587 K C 1.589 177.996 176.600 -0.320 0.000 1.049 587 K CA 1.840 58.043 56.287 -0.140 0.000 0.933 587 K CB -0.956 31.477 32.500 -0.112 0.000 0.717 587 K HN 0.647 nan 8.250 nan 0.000 0.442 588 L N 0.092 120.955 121.223 -0.600 0.000 2.056 588 L HA 0.020 4.356 4.340 -0.007 0.000 0.207 588 L C 2.365 178.769 176.870 -0.777 0.000 1.078 588 L CA 1.633 56.066 54.840 -0.679 0.000 0.749 588 L CB -0.484 41.101 42.059 -0.790 0.000 0.901 588 L HN 0.376 nan 8.230 nan 0.000 0.433 589 L N 0.458 121.033 121.223 -1.079 0.000 1.989 589 L HA -0.082 4.254 4.340 -0.007 0.000 0.211 589 L C -0.500 176.170 176.870 -0.333 0.000 1.071 589 L CA 2.132 56.545 54.840 -0.710 0.000 0.749 589 L CB -1.968 39.728 42.059 -0.606 0.000 0.890 589 L HN 0.187 nan 8.230 nan 0.000 0.431 590 P HA -0.163 nan 4.420 nan 0.000 0.219 590 P C 1.195 178.464 177.300 -0.050 0.000 1.146 590 P CA 1.386 64.484 63.100 -0.003 0.000 0.808 590 P CB -0.120 31.584 31.700 0.007 0.000 0.779 591 E N -0.426 119.697 120.200 -0.128 0.000 2.204 591 E HA -0.118 4.228 4.350 -0.007 0.000 0.195 591 E C 1.764 178.305 176.600 -0.099 0.000 0.990 591 E CA 0.696 57.077 56.400 -0.032 0.000 0.821 591 E CB -0.538 29.216 29.700 0.090 0.000 0.750 591 E HN 0.318 nan 8.360 nan 0.000 0.477 592 L N -0.290 120.684 121.223 -0.414 0.000 2.291 592 L HA -0.068 4.268 4.340 -0.007 0.000 0.214 592 L C 0.754 177.203 176.870 -0.702 0.000 1.120 592 L CA 0.699 55.131 54.840 -0.679 0.000 0.799 592 L CB -0.045 41.286 42.059 -1.214 0.000 0.925 592 L HN 0.113 nan 8.230 nan 0.000 0.446 593 F N -0.938 119.011 119.950 -0.002 0.000 2.881 593 F HA 0.293 4.816 4.527 -0.007 0.000 0.343 593 F C 0.867 176.690 175.800 0.038 0.000 1.233 593 F CA -0.805 57.211 58.000 0.027 0.000 1.262 593 F CB -0.149 38.878 39.000 0.046 0.000 0.980 593 F HN -0.065 nan 8.300 nan 0.000 0.506 635 T N -2.039 112.608 114.554 0.156 0.000 2.748 635 T HA 0.122 4.468 4.350 -0.007 0.000 0.304 635 T C 1.396 176.200 174.700 0.173 0.000 1.041 635 T CA -0.670 61.499 62.100 0.115 0.000 1.033 635 T CB 0.662 69.578 68.868 0.080 0.000 0.995 635 T HN 0.239 nan 8.240 nan 0.000 0.536 636 V N 1.797 121.806 119.914 0.159 0.000 2.343 636 V HA -0.014 4.102 4.120 -0.007 0.000 0.247 636 V C 2.902 179.249 176.094 0.421 0.000 1.051 636 V CA 2.280 64.739 62.300 0.265 0.000 1.036 636 V CB -1.591 30.391 31.823 0.265 0.000 0.654 636 V HN 1.123 nan 8.190 nan 0.000 0.451 637 G N -1.033 108.057 108.800 0.483 0.000 2.418 637 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.217 637 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.217 637 G C 1.504 176.695 174.900 0.485 0.000 1.158 637 G CA 1.162 46.607 45.100 0.575 0.000 0.771 637 G HN 0.606 nan 8.290 nan 0.000 0.545 638 H N 0.696 119.916 119.070 0.251 0.000 2.357 638 H HA 0.018 4.570 4.556 -0.007 0.000 0.301 638 H C 2.887 178.332 175.328 0.196 0.000 1.082 638 H CA 2.519 58.680 56.048 0.189 0.000 1.342 638 H CB -0.569 29.265 29.762 0.120 0.000 1.389 638 H HN 0.381 nan 8.280 nan 0.000 0.511 639 Q N 0.052 119.935 119.800 0.139 0.000 2.119 639 Q HA -0.095 4.241 4.340 -0.007 0.000 0.201 639 Q C 2.392 178.514 176.000 0.203 0.000 0.972 639 Q CA 1.524 57.371 55.803 0.074 0.000 0.847 639 Q CB -1.254 27.562 28.738 0.130 0.000 0.903 639 Q HN 0.604 nan 8.270 nan 0.000 0.433 640 F N 1.041 121.101 119.950 0.184 0.000 2.163 640 F HA -0.009 4.514 4.527 -0.007 0.000 0.297 640 F C 2.436 178.368 175.800 0.221 0.000 1.094 640 F CA 1.505 59.631 58.000 0.210 0.000 1.290 640 F CB -0.209 38.927 39.000 0.227 0.000 1.017 640 F HN 0.285 nan 8.300 nan 0.000 0.483 641 R N 0.488 121.095 120.500 0.177 0.000 2.096 641 R HA -0.224 4.112 4.340 -0.007 0.000 0.240 641 R C 1.940 178.251 176.300 0.018 0.000 1.139 641 R CA 2.069 58.255 56.100 0.145 0.000 0.952 641 R CB -0.579 29.923 30.300 0.336 0.000 0.854 641 R HN 0.283 nan 8.270 nan 0.000 0.436 642 N N 0.390 119.102 118.700 0.019 0.000 2.120 642 N HA -0.151 4.585 4.740 -0.007 0.000 0.188 642 N C 1.866 177.393 175.510 0.029 0.000 1.024 642 N CA 1.934 54.983 53.050 -0.002 0.000 0.852 642 N CB -0.422 38.015 38.487 -0.082 0.000 1.003 642 N HN 0.395 nan 8.380 nan 0.000 0.424 643 S N 0.449 116.157 115.700 0.012 0.000 2.402 643 S HA -0.039 4.427 4.470 -0.007 0.000 0.229 643 S C 1.955 176.555 174.600 0.001 0.000 1.021 643 S CA 0.442 58.696 58.200 0.089 0.000 0.974 643 S CB -0.489 62.850 63.200 0.231 0.000 0.800 643 S HN 0.203 nan 8.310 nan 0.000 0.484 644 L N 2.173 123.216 121.223 -0.299 0.000 2.093 644 L HA -0.040 4.296 4.340 -0.007 0.000 0.208 644 L C 2.557 179.277 176.870 -0.250 0.000 1.085 644 L CA 2.109 56.668 54.840 -0.469 0.000 0.755 644 L CB -1.170 40.341 42.059 -0.914 0.000 0.904 644 L HN 0.550 nan 8.230 nan 0.000 0.435 645 H N -0.254 118.696 119.070 -0.200 0.000 2.352 645 H HA -0.159 4.393 4.556 -0.006 0.000 0.299 645 H C 2.110 177.387 175.328 -0.085 0.000 1.097 645 H CA 2.316 58.300 56.048 -0.106 0.000 1.311 645 H CB 0.005 29.742 29.762 -0.042 0.000 1.377 645 H HN 0.420 nan 8.280 nan 0.000 0.504 646 L N 0.237 121.449 121.223 -0.019 0.000 2.093 646 L HA -0.175 4.161 4.340 -0.007 0.000 0.208 646 L C 2.875 179.663 176.870 -0.137 0.000 1.085 646 L CA 0.651 55.460 54.840 -0.051 0.000 0.755 646 L CB -0.356 41.735 42.059 0.053 0.000 0.904 646 L HN 0.229 nan 8.230 nan 0.000 0.435 647 L N -0.669 120.466 121.223 -0.147 0.000 2.027 647 L HA -0.191 4.145 4.340 -0.007 0.000 0.206 647 L C 2.456 179.155 176.870 -0.284 0.000 1.074 647 L CA 1.805 56.496 54.840 -0.247 0.000 0.745 647 L CB -0.345 41.525 42.059 -0.315 0.000 0.898 647 L HN 0.141 nan 8.230 nan 0.000 0.433 648 M N -0.601 118.838 119.600 -0.267 0.000 2.175 648 M HA -0.172 4.304 4.480 -0.007 0.000 0.264 648 M C 2.210 178.378 176.300 -0.220 0.000 1.063 648 M CA 1.436 56.598 55.300 -0.229 0.000 1.119 648 M CB -1.299 31.175 32.600 -0.210 0.000 1.377 648 M HN 0.456 nan 8.290 nan 0.000 0.415 649 E N -0.182 119.841 120.200 -0.294 0.000 2.085 649 E HA -0.181 4.165 4.350 -0.007 0.000 0.194 649 E C 1.656 178.183 176.600 -0.122 0.000 0.994 649 E CA 1.912 58.173 56.400 -0.232 0.000 0.801 649 E CB 0.197 29.731 29.700 -0.277 0.000 0.743 649 E HN 0.430 nan 8.360 nan 0.000 0.453 650 T N 1.129 115.603 114.554 -0.132 0.000 2.701 650 T HA -0.094 4.252 4.350 -0.007 0.000 0.263 650 T C 1.889 176.585 174.700 -0.007 0.000 1.040 650 T CA 1.157 63.219 62.100 -0.063 0.000 1.147 650 T CB -0.168 68.594 68.868 -0.178 0.000 0.865 650 T HN 0.145 nan 8.240 nan 0.000 0.426 651 L N 1.177 122.340 121.223 -0.100 0.000 2.093 651 L HA -0.069 4.267 4.340 -0.007 0.000 0.208 651 L C 2.462 179.314 176.870 -0.030 0.000 1.085 651 L CA 0.872 55.681 54.840 -0.051 0.000 0.755 651 L CB -0.606 41.390 42.059 -0.104 0.000 0.904 651 L HN 0.198 nan 8.230 nan 0.000 0.435 652 N N 0.515 119.184 118.700 -0.051 0.000 2.364 652 N HA -0.109 4.627 4.740 -0.007 0.000 0.183 652 N C 1.453 176.947 175.510 -0.027 0.000 1.022 652 N CA 1.282 54.307 53.050 -0.041 0.000 0.883 652 N CB -0.099 38.356 38.487 -0.052 0.000 0.965 652 N HN 0.276 nan 8.380 nan 0.000 0.438 653 A N 0.170 122.986 122.820 -0.007 0.000 2.370 653 A HA 0.135 4.451 4.320 -0.007 0.000 0.238 653 A C 0.860 178.437 177.584 -0.013 0.000 1.289 653 A CA -0.016 52.022 52.037 0.002 0.000 0.885 653 A CB -0.331 18.687 19.000 0.031 0.000 0.961 653 A HN 0.302 nan 8.150 nan 0.000 0.499 654 T N -3.989 110.551 114.554 -0.022 0.000 2.940 654 T HA 0.543 4.889 4.350 -0.007 0.000 0.288 654 T C -0.225 174.417 174.700 -0.098 0.000 1.045 654 T CA -0.494 61.564 62.100 -0.069 0.000 1.018 654 T CB 1.368 70.225 68.868 -0.018 0.000 1.151 654 T HN -0.085 nan 8.240 nan 0.000 0.529 655 T N 4.228 118.715 114.554 -0.112 0.000 2.728 655 T HA 0.471 4.817 4.350 -0.007 0.000 0.296 655 T C -2.384 172.168 174.700 -0.247 0.000 0.940 655 T CA -0.855 61.135 62.100 -0.183 0.000 1.013 655 T CB 0.826 69.631 68.868 -0.104 0.000 0.912 655 T HN 0.531 nan 8.240 nan 0.000 0.484 656 P HA 0.289 nan 4.420 nan 0.000 0.282 656 P C -1.004 175.897 177.300 -0.665 0.000 1.249 656 P CA -0.584 62.230 63.100 -0.477 0.000 0.806 656 P CB 0.979 32.363 31.700 -0.527 0.000 0.984 657 H N 1.814 120.655 119.070 -0.381 0.000 2.658 657 H HA 0.300 4.849 4.556 -0.011 0.000 0.337 657 H C -0.725 174.432 175.328 -0.285 0.000 1.009 657 H CA -0.234 55.705 56.048 -0.182 0.000 1.231 657 H CB 1.077 30.822 29.762 -0.029 0.000 1.508 657 H HN 0.416 nan 8.280 nan 0.000 0.517 658 Y N 1.304 121.723 120.300 0.199 0.000 2.360 658 Y HA 0.329 4.874 4.550 -0.009 0.000 0.337 658 Y C 0.168 176.137 175.900 0.115 0.000 1.039 658 Y CA -0.733 57.446 58.100 0.132 0.000 1.109 658 Y CB 1.817 40.342 38.460 0.109 0.000 1.201 658 Y HN 0.266 nan 8.280 nan 0.000 0.458 659 V N 5.046 125.086 119.914 0.210 0.000 2.407 659 V HA 0.507 4.623 4.120 -0.007 0.000 0.291 659 V C -0.556 175.602 176.094 0.106 0.000 1.018 659 V CA -1.119 61.268 62.300 0.144 0.000 0.842 659 V CB 1.407 33.291 31.823 0.101 0.000 0.996 659 V HN 0.588 nan 8.190 nan 0.000 0.426 660 R N 2.852 123.400 120.500 0.079 0.000 2.247 660 R HA 0.453 4.789 4.340 -0.007 0.000 0.329 660 R C -0.793 175.521 176.300 0.022 0.000 1.014 660 R CA -0.342 55.775 56.100 0.028 0.000 0.907 660 R CB 1.063 31.358 30.300 -0.008 0.000 1.146 660 R HN 0.664 nan 8.270 nan 0.000 0.499 661 C N 4.041 123.346 119.300 0.009 0.000 2.452 661 C HA 0.540 4.996 4.460 -0.007 0.000 0.379 661 C C 0.589 175.550 174.990 -0.049 0.000 1.275 661 C CA -0.649 58.359 59.018 -0.017 0.000 2.056 661 C CB 0.080 27.807 27.740 -0.021 0.000 2.506 661 C HN 0.550 nan 8.230 nan 0.000 0.560 662 I N 2.871 123.388 120.570 -0.087 0.000 2.465 662 I HA 0.359 4.525 4.170 -0.007 0.000 0.291 662 I C 0.010 176.031 176.117 -0.160 0.000 1.014 662 I CA -0.454 60.774 61.300 -0.120 0.000 1.093 662 I CB 1.513 39.431 38.000 -0.137 0.000 1.267 662 I HN 0.680 nan 8.210 nan 0.000 0.431 663 K N 8.460 128.779 120.400 -0.134 0.000 2.250 663 K HA 0.352 4.668 4.320 -0.007 0.000 0.280 663 K C -1.696 174.820 176.600 -0.139 0.000 1.098 663 K CA -1.375 54.853 56.287 -0.098 0.000 0.916 663 K CB 1.310 33.784 32.500 -0.043 0.000 1.209 663 K HN 0.265 nan 8.250 nan 0.000 0.461 664 P HA -0.061 nan 4.420 nan 0.000 0.231 664 P C -0.964 176.245 177.300 -0.151 0.000 1.168 664 P CA 0.658 63.580 63.100 -0.297 0.000 0.779 664 P CB 0.018 31.523 31.700 -0.324 0.000 0.844 665 N N -2.030 116.663 118.700 -0.011 0.000 2.610 665 N HA 0.198 4.934 4.740 -0.007 0.000 0.264 665 N C -0.542 174.855 175.510 -0.188 0.000 1.348 665 N CA -0.733 52.305 53.050 -0.021 0.000 0.819 665 N CB 0.299 38.876 38.487 0.149 0.000 1.521 665 N HN -0.422 nan 8.380 nan 0.000 0.497 666 D N -0.389 119.745 120.400 -0.444 0.000 2.342 666 D HA 0.196 4.832 4.640 -0.007 0.000 0.221 666 D C -0.479 175.030 176.300 -1.319 0.000 1.101 666 D CA 0.453 53.941 54.000 -0.853 0.000 0.837 666 D CB -0.161 40.066 40.800 -0.954 0.000 0.938 666 D HN 0.494 nan 8.370 nan 0.000 0.508 667 F N 0.010 119.617 119.950 -0.572 0.000 2.825 667 F HA 0.233 4.756 4.527 -0.007 0.000 0.322 667 F C 0.596 175.807 175.800 -0.982 0.000 1.127 667 F CA -0.617 56.856 58.000 -0.878 0.000 1.164 667 F CB 0.252 38.386 39.000 -1.442 0.000 1.101 667 F HN -0.293 nan 8.300 nan 0.000 0.529 668 K N -0.065 119.799 120.400 -0.893 0.000 3.129 668 K HA -0.208 4.108 4.320 -0.007 0.000 0.273 668 K C -0.759 175.456 176.600 -0.642 0.000 1.123 668 K CA 0.282 55.748 56.287 -1.368 0.000 0.800 668 K CB -2.078 29.964 32.500 -0.763 0.000 1.238 668 K HN 0.111 nan 8.250 nan 0.000 0.492 669 F N 1.181 120.960 119.950 -0.285 0.000 2.427 669 F HA 0.240 4.763 4.527 -0.007 0.000 0.352 669 F C -1.588 174.263 175.800 0.086 0.000 1.100 669 F CA -2.909 55.074 58.000 -0.028 0.000 1.191 669 F CB -0.078 38.965 39.000 0.071 0.000 1.128 669 F HN -0.165 nan 8.300 nan 0.000 0.533 670 P HA -0.054 nan 4.420 nan 0.000 0.262 670 P C -0.313 177.166 177.300 0.298 0.000 1.182 670 P CA 0.154 63.408 63.100 0.256 0.000 0.761 670 P CB -0.076 31.759 31.700 0.226 0.000 0.795 671 F N 0.272 120.333 119.950 0.185 0.000 2.642 671 F HA -0.236 4.287 4.527 -0.008 0.000 0.200 671 F C 0.191 176.113 175.800 0.204 0.000 1.041 671 F CA 0.937 58.924 58.000 -0.021 0.000 0.851 671 F CB -1.765 37.058 39.000 -0.296 0.000 0.727 671 F HN 0.192 nan 8.300 nan 0.000 0.848 672 T N 1.191 116.085 114.554 0.567 0.000 2.879 672 T HA 0.550 4.896 4.350 -0.007 0.000 0.290 672 T C -0.999 174.060 174.700 0.599 0.000 0.993 672 T CA -0.557 61.858 62.100 0.524 0.000 0.975 672 T CB 1.571 70.718 68.868 0.466 0.000 0.981 672 T HN 0.157 nan 8.240 nan 0.000 0.439 673 F N 2.653 122.827 119.950 0.372 0.000 2.507 673 F HA 0.539 5.062 4.527 -0.007 0.000 0.328 673 F C -0.819 175.091 175.800 0.183 0.000 1.136 673 F CA -0.825 57.335 58.000 0.266 0.000 0.930 673 F CB 1.384 40.580 39.000 0.326 0.000 1.166 673 F HN 0.497 nan 8.300 nan 0.000 0.436 674 D N 4.082 124.390 120.400 -0.154 0.000 2.344 674 D HA 0.261 4.897 4.640 -0.007 0.000 0.239 674 D C 0.486 176.655 176.300 -0.219 0.000 1.064 674 D CA -0.258 53.710 54.000 -0.053 0.000 0.829 674 D CB 1.572 42.359 40.800 -0.020 0.000 1.129 674 D HN 0.556 nan 8.370 nan 0.000 0.506 675 E N 2.191 122.435 120.200 0.073 0.000 2.047 675 E HA -0.134 4.212 4.350 -0.007 0.000 0.191 675 E C 1.425 178.039 176.600 0.023 0.000 0.987 675 E CA 1.121 57.612 56.400 0.151 0.000 0.799 675 E CB 0.098 29.948 29.700 0.249 0.000 0.752 675 E HN 0.390 nan 8.360 nan 0.000 0.449 676 K N 0.159 120.564 120.400 0.008 0.000 2.032 676 K HA -0.062 4.254 4.320 -0.007 0.000 0.209 676 K C 2.085 178.652 176.600 -0.054 0.000 1.048 676 K CA 1.086 57.362 56.287 -0.017 0.000 0.927 676 K CB 0.134 32.626 32.500 -0.013 0.000 0.712 676 K HN -0.079 nan 8.250 nan 0.000 0.441 677 R N -0.182 120.263 120.500 -0.091 0.000 2.092 677 R HA -0.017 4.319 4.340 -0.007 0.000 0.231 677 R C 2.202 178.406 176.300 -0.161 0.000 1.119 677 R CA 1.236 57.264 56.100 -0.121 0.000 0.970 677 R CB -0.589 29.629 30.300 -0.137 0.000 0.864 677 R HN 0.239 nan 8.270 nan 0.000 0.440 678 A N 0.692 123.366 122.820 -0.243 0.000 1.877 678 A HA -0.104 4.212 4.320 -0.007 0.000 0.216 678 A C 2.454 179.988 177.584 -0.082 0.000 1.186 678 A CA 1.513 53.402 52.037 -0.247 0.000 0.620 678 A CB -0.590 18.156 19.000 -0.423 0.000 0.822 678 A HN 0.092 nan 8.150 nan 0.000 0.443 679 V N 0.123 120.021 119.914 -0.027 0.000 2.343 679 V HA -0.310 3.806 4.120 -0.007 0.000 0.247 679 V C 2.712 178.799 176.094 -0.012 0.000 1.051 679 V CA 2.242 64.554 62.300 0.019 0.000 1.036 679 V CB -0.834 31.025 31.823 0.060 0.000 0.654 679 V HN 0.767 nan 8.190 nan 0.000 0.451 680 Q N -0.322 119.456 119.800 -0.037 0.000 2.112 680 Q HA -0.303 4.033 4.340 -0.007 0.000 0.206 680 Q C 2.293 178.261 176.000 -0.052 0.000 0.987 680 Q CA 2.160 57.934 55.803 -0.048 0.000 0.858 680 Q CB -0.059 28.646 28.738 -0.054 0.000 0.905 680 Q HN 0.705 nan 8.270 nan 0.000 0.420 681 Q N -0.283 119.484 119.800 -0.055 0.000 2.187 681 Q HA -0.038 4.298 4.340 -0.007 0.000 0.199 681 Q C 2.196 178.175 176.000 -0.035 0.000 0.957 681 Q CA 0.799 56.574 55.803 -0.047 0.000 0.857 681 Q CB 0.132 28.830 28.738 -0.068 0.000 0.929 681 Q HN 0.406 nan 8.270 nan 0.000 0.453 682 L N 0.215 121.422 121.223 -0.028 0.000 2.093 682 L HA -0.167 4.169 4.340 -0.007 0.000 0.208 682 L C 2.602 179.464 176.870 -0.015 0.000 1.085 682 L CA 1.039 55.872 54.840 -0.011 0.000 0.755 682 L CB -0.338 41.730 42.059 0.014 0.000 0.904 682 L HN 0.178 nan 8.230 nan 0.000 0.435 683 R N 0.487 120.969 120.500 -0.030 0.000 2.073 683 R HA -0.144 4.192 4.340 -0.007 0.000 0.234 683 R C 2.219 178.459 176.300 -0.099 0.000 1.134 683 R CA 1.422 57.485 56.100 -0.063 0.000 0.952 683 R CB -0.212 30.034 30.300 -0.090 0.000 0.850 683 R HN 0.317 nan 8.270 nan 0.000 0.433 684 A N 0.134 122.886 122.820 -0.112 0.000 2.168 684 A HA -0.101 4.215 4.320 -0.007 0.000 0.215 684 A C 2.005 179.650 177.584 0.101 0.000 1.152 684 A CA 1.093 53.038 52.037 -0.154 0.000 0.716 684 A CB -0.537 18.442 19.000 -0.036 0.000 0.794 684 A HN 0.722 nan 8.150 nan 0.000 0.465 685 C N -4.117 115.223 119.300 0.067 0.000 3.104 685 C HA 0.611 5.067 4.460 -0.007 0.000 0.284 685 C C 1.638 176.563 174.990 -0.107 0.000 1.326 685 C CA 0.093 59.118 59.018 0.012 0.000 1.725 685 C CB -0.562 27.142 27.740 -0.061 0.000 2.156 685 C HN 1.489 nan 8.230 nan 0.000 0.638 686 G N 1.009 109.820 108.800 0.018 0.000 2.176 686 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.253 686 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.253 686 G C 0.598 175.512 174.900 0.022 0.000 0.979 686 G CA 0.498 45.596 45.100 -0.004 0.000 0.641 686 G HN 0.635 nan 8.290 nan 0.000 0.530 687 V N 0.941 120.845 119.914 -0.016 0.000 2.358 687 V HA -0.053 4.063 4.120 -0.007 0.000 0.246 687 V C 2.895 179.030 176.094 0.069 0.000 1.047 687 V CA 2.220 64.540 62.300 0.034 0.000 1.035 687 V CB -0.429 31.398 31.823 0.007 0.000 0.658 687 V HN 0.481 nan 8.190 nan 0.000 0.452 688 L N -0.084 121.168 121.223 0.048 0.000 2.083 688 L HA -0.191 4.145 4.340 -0.007 0.000 0.209 688 L C 2.616 179.528 176.870 0.070 0.000 1.083 688 L CA 1.786 56.661 54.840 0.059 0.000 0.752 688 L CB -0.524 41.564 42.059 0.048 0.000 0.899 688 L HN 0.387 nan 8.230 nan 0.000 0.433 689 E N 0.113 120.350 120.200 0.061 0.000 2.072 689 E HA -0.148 4.198 4.350 -0.007 0.000 0.190 689 E C 1.999 178.668 176.600 0.114 0.000 0.982 689 E CA 1.754 58.197 56.400 0.072 0.000 0.803 689 E CB -0.135 29.571 29.700 0.010 0.000 0.755 689 E HN 0.275 nan 8.360 nan 0.000 0.453 690 T N 0.712 115.351 114.554 0.142 0.000 2.684 690 T HA -0.171 4.175 4.350 -0.007 0.000 0.267 690 T C 1.738 176.513 174.700 0.125 0.000 1.036 690 T CA 1.570 63.764 62.100 0.157 0.000 1.148 690 T CB -0.308 68.703 68.868 0.238 0.000 0.863 690 T HN 0.086 nan 8.240 nan 0.000 0.436 691 I N 0.759 121.397 120.570 0.113 0.000 2.226 691 I HA -0.066 4.100 4.170 -0.007 0.000 0.245 691 I C 2.558 178.731 176.117 0.094 0.000 1.100 691 I CA 1.117 62.474 61.300 0.095 0.000 1.374 691 I CB -0.521 37.527 38.000 0.081 0.000 1.057 691 I HN 0.109 nan 8.210 nan 0.000 0.413 692 R N 0.619 121.177 120.500 0.098 0.000 2.083 692 R HA -0.177 4.159 4.340 -0.007 0.000 0.237 692 R C 2.387 178.747 176.300 0.100 0.000 1.137 692 R CA 1.759 57.918 56.100 0.099 0.000 0.951 692 R CB -0.374 29.985 30.300 0.098 0.000 0.851 692 R HN 0.286 nan 8.270 nan 0.000 0.434 693 I N 0.356 120.993 120.570 0.113 0.000 2.127 693 I HA -0.293 3.873 4.170 -0.007 0.000 0.241 693 I C 2.378 178.566 176.117 0.118 0.000 1.075 693 I CA 1.457 62.830 61.300 0.122 0.000 1.334 693 I CB -0.256 37.833 38.000 0.148 0.000 1.040 693 I HN 0.184 nan 8.210 nan 0.000 0.405 694 S N 0.716 116.484 115.700 0.113 0.000 2.359 694 S HA -0.231 4.235 4.470 -0.007 0.000 0.224 694 S C 2.230 176.890 174.600 0.099 0.000 1.035 694 S CA 1.518 59.785 58.200 0.111 0.000 1.018 694 S CB -0.476 62.780 63.200 0.093 0.000 0.876 694 S HN 0.566 nan 8.310 nan 0.000 0.448 695 A N 1.150 124.022 122.820 0.087 0.000 1.933 695 A HA 0.167 4.483 4.320 -0.007 0.000 0.218 695 A C 2.184 179.805 177.584 0.062 0.000 1.175 695 A CA 1.612 53.697 52.037 0.080 0.000 0.628 695 A CB -0.773 18.280 19.000 0.089 0.000 0.814 695 A HN 0.531 nan 8.150 nan 0.000 0.444 696 A N -0.862 121.992 122.820 0.057 0.000 2.208 696 A HA 0.446 4.762 4.320 -0.007 0.000 0.209 696 A C 1.663 179.229 177.584 -0.030 0.000 1.161 696 A CA 1.071 53.120 52.037 0.019 0.000 0.782 696 A CB -0.670 18.352 19.000 0.038 0.000 0.816 696 A HN 0.608 nan 8.150 nan 0.000 0.477 697 G N -0.948 107.863 108.800 0.019 0.000 3.311 697 G HA2 0.410 4.366 3.960 -0.007 0.000 0.169 697 G HA3 0.410 4.366 3.960 -0.007 0.000 0.169 697 G C -0.398 174.408 174.900 -0.157 0.000 1.852 697 G CA -0.296 44.831 45.100 0.046 0.000 1.010 697 G HN 0.187 nan 8.290 nan 0.000 0.530 698 F N 1.548 121.626 119.950 0.213 0.000 2.449 698 F HA 0.352 4.875 4.527 -0.007 0.000 0.344 698 F C -1.472 174.337 175.800 0.015 0.000 1.180 698 F CA -1.634 56.450 58.000 0.140 0.000 1.209 698 F CB 2.374 41.488 39.000 0.189 0.000 1.440 698 F HN 0.150 nan 8.300 nan 0.000 0.526 699 P HA -0.005 nan 4.420 nan 0.000 0.225 699 P C 0.048 177.400 177.300 0.087 0.000 1.156 699 P CA 0.628 63.782 63.100 0.090 0.000 0.787 699 P CB 0.419 32.173 31.700 0.091 0.000 0.802 700 S N 0.853 116.669 115.700 0.192 0.000 2.457 700 S HA 0.445 4.911 4.470 -0.007 0.000 0.289 700 S C 0.083 174.903 174.600 0.367 0.000 1.163 700 S CA -0.535 57.860 58.200 0.325 0.000 1.078 700 S CB 0.988 64.442 63.200 0.423 0.000 0.987 700 S HN 0.050 nan 8.310 nan 0.000 0.482 701 R N 2.001 122.704 120.500 0.338 0.000 2.500 701 R HA 0.312 4.648 4.340 -0.007 0.000 0.299 701 R C -1.889 174.639 176.300 0.381 0.000 1.038 701 R CA -0.413 55.806 56.100 0.199 0.000 0.903 701 R CB 1.237 31.392 30.300 -0.243 0.000 1.177 701 R HN 0.499 nan 8.270 nan 0.000 0.455 702 W N 1.896 123.311 121.300 0.192 0.000 2.656 702 W HA 0.265 4.924 4.660 -0.002 0.000 0.327 702 W C 0.592 177.154 176.519 0.071 0.000 1.041 702 W CA -0.662 56.804 57.345 0.200 0.000 1.229 702 W CB 1.881 31.592 29.460 0.418 0.000 1.397 702 W HN 0.459 nan 8.180 nan 0.000 0.479 703 T N -0.946 113.746 114.554 0.230 0.000 2.856 703 T HA 0.005 4.351 4.350 -0.007 0.000 0.306 703 T C 0.733 175.553 174.700 0.200 0.000 1.062 703 T CA 0.155 62.337 62.100 0.136 0.000 1.083 703 T CB 0.657 69.611 68.868 0.143 0.000 0.984 703 T HN 0.383 nan 8.240 nan 0.000 0.542 704 Y N 0.262 120.727 120.300 0.275 0.000 2.224 704 Y HA -0.114 4.431 4.550 -0.008 0.000 0.289 704 Y C 3.024 179.142 175.900 0.363 0.000 1.146 704 Y CA 1.679 59.959 58.100 0.299 0.000 1.182 704 Y CB -0.543 38.006 38.460 0.150 0.000 0.983 704 Y HN 0.774 nan 8.280 nan 0.000 0.524 705 Q N 0.632 120.666 119.800 0.390 0.000 2.061 705 Q HA -0.253 4.083 4.340 -0.007 0.000 0.204 705 Q C 1.832 178.041 176.000 0.349 0.000 0.984 705 Q CA 2.017 58.009 55.803 0.316 0.000 0.846 705 Q CB -0.086 28.769 28.738 0.195 0.000 0.902 705 Q HN 0.576 nan 8.270 nan 0.000 0.421 706 E N -0.386 120.010 120.200 0.328 0.000 2.077 706 E HA -0.193 4.153 4.350 -0.007 0.000 0.193 706 E C 1.701 178.643 176.600 0.571 0.000 0.989 706 E CA 1.250 57.845 56.400 0.324 0.000 0.800 706 E CB -0.210 29.598 29.700 0.179 0.000 0.746 706 E HN 0.358 nan 8.360 nan 0.000 0.452 707 F N 0.447 120.754 119.950 0.595 0.000 2.113 707 F HA -0.193 4.329 4.527 -0.008 0.000 0.297 707 F C 2.024 178.076 175.800 0.420 0.000 1.103 707 F CA 1.278 59.620 58.000 0.571 0.000 1.248 707 F CB -0.271 39.029 39.000 0.501 0.000 0.999 707 F HN -0.026 nan 8.300 nan 0.000 0.475 708 F N 0.229 120.427 119.950 0.413 0.000 2.095 708 F HA -0.197 4.325 4.527 -0.008 0.000 0.298 708 F C 2.830 178.669 175.800 0.065 0.000 1.104 708 F CA 1.894 60.035 58.000 0.235 0.000 1.232 708 F CB -1.068 38.084 39.000 0.252 0.000 0.987 708 F HN 0.073 nan 8.300 nan 0.000 0.475 709 S N -0.293 115.507 115.700 0.167 0.000 2.370 709 S HA -0.258 4.208 4.470 -0.007 0.000 0.226 709 S C 2.254 176.745 174.600 -0.182 0.000 1.033 709 S CA 1.600 59.800 58.200 -0.000 0.000 1.011 709 S CB -0.400 62.853 63.200 0.089 0.000 0.852 709 S HN 0.423 nan 8.310 nan 0.000 0.457 710 R N -0.388 119.958 120.500 -0.257 0.000 2.100 710 R HA 0.161 4.497 4.340 -0.007 0.000 0.220 710 R C 0.871 176.705 176.300 -0.777 0.000 1.091 710 R CA 1.479 57.247 56.100 -0.553 0.000 0.986 710 R CB -0.430 29.435 30.300 -0.725 0.000 0.888 710 R HN 0.628 nan 8.270 nan 0.000 0.444 711 Y N -0.905 119.144 120.300 -0.419 0.000 2.636 711 Y HA 0.330 4.875 4.550 -0.007 0.000 0.260 711 Y C 1.590 177.253 175.900 -0.395 0.000 1.177 711 Y CA -0.500 57.312 58.100 -0.481 0.000 1.209 711 Y CB 0.312 38.279 38.460 -0.821 0.000 1.166 711 Y HN -0.033 nan 8.280 nan 0.000 0.531 712 R N 0.326 120.605 120.500 -0.368 0.000 2.105 712 R HA -0.158 4.178 4.340 -0.007 0.000 0.239 712 R C 2.082 178.248 176.300 -0.223 0.000 1.135 712 R CA 1.458 57.291 56.100 -0.445 0.000 0.967 712 R CB -0.430 29.470 30.300 -0.666 0.000 0.861 712 R HN 0.337 nan 8.270 nan 0.000 0.442 713 V N 0.617 120.427 119.914 -0.173 0.000 2.720 713 V HA -0.147 3.969 4.120 -0.007 0.000 0.256 713 V C 1.430 177.486 176.094 -0.063 0.000 1.082 713 V CA 1.293 63.531 62.300 -0.104 0.000 1.101 713 V CB -0.142 31.624 31.823 -0.094 0.000 0.693 713 V HN 0.296 nan 8.190 nan 0.000 0.479 714 L N -0.283 120.908 121.223 -0.052 0.000 2.591 714 L HA 0.306 4.642 4.340 -0.007 0.000 0.228 714 L C 0.852 177.720 176.870 -0.004 0.000 1.133 714 L CA 0.937 55.761 54.840 -0.026 0.000 0.880 714 L CB -0.584 41.459 42.059 -0.027 0.000 1.033 714 L HN 0.331 nan 8.230 nan 0.000 0.450 715 M N -0.051 119.542 119.600 -0.011 0.000 2.404 715 M HA 0.372 4.848 4.480 -0.007 0.000 0.338 715 M C 0.602 176.914 176.300 0.020 0.000 1.150 715 M CA -0.365 54.949 55.300 0.023 0.000 1.016 715 M CB 0.918 33.540 32.600 0.037 0.000 1.672 715 M HN -0.087 nan 8.290 nan 0.000 0.448 716 K N 1.156 121.578 120.400 0.036 0.000 2.326 716 K HA 0.083 4.399 4.320 -0.007 0.000 0.275 716 K C 0.557 177.182 176.600 0.042 0.000 1.018 716 K CA -0.295 56.012 56.287 0.033 0.000 0.962 716 K CB 0.431 32.952 32.500 0.035 0.000 0.953 716 K HN 0.801 nan 8.250 nan 0.000 0.475 717 Q N 1.318 121.139 119.800 0.035 0.000 2.197 717 Q HA -0.172 4.164 4.340 -0.007 0.000 0.207 717 Q C 2.404 178.434 176.000 0.049 0.000 0.984 717 Q CA 3.158 58.987 55.803 0.043 0.000 0.869 717 Q CB -0.399 28.358 28.738 0.032 0.000 0.906 717 Q HN 0.865 nan 8.270 nan 0.000 0.426 718 K N -0.259 120.166 120.400 0.041 0.000 2.209 718 K HA -0.092 4.224 4.320 -0.007 0.000 0.204 718 K C 1.684 178.312 176.600 0.046 0.000 1.048 718 K CA 1.916 58.226 56.287 0.038 0.000 0.940 718 K CB -1.630 30.889 32.500 0.031 0.000 0.729 718 K HN 0.711 nan 8.250 nan 0.000 0.451 719 D N -0.224 120.212 120.400 0.059 0.000 2.348 719 D HA 0.274 4.910 4.640 -0.007 0.000 0.211 719 D C 0.725 177.082 176.300 0.095 0.000 0.998 719 D CA 0.580 54.622 54.000 0.070 0.000 0.873 719 D CB -0.005 40.843 40.800 0.080 0.000 0.925 719 D HN 0.254 nan 8.370 nan 0.000 0.524 720 V N 1.771 121.753 119.914 0.114 0.000 2.397 720 V HA 0.325 4.441 4.120 -0.007 0.000 0.262 720 V C 0.323 176.467 176.094 0.084 0.000 1.047 720 V CA -0.237 62.158 62.300 0.159 0.000 1.003 720 V CB 0.259 32.207 31.823 0.208 0.000 1.037 720 V HN 0.366 nan 8.190 nan 0.000 0.480 721 L N 3.458 124.708 121.223 0.046 0.000 2.400 721 L HA 0.419 4.755 4.340 -0.007 0.000 0.264 721 L C 1.592 178.434 176.870 -0.046 0.000 1.061 721 L CA -0.365 54.472 54.840 -0.005 0.000 0.799 721 L CB 1.091 43.135 42.059 -0.024 0.000 1.240 721 L HN 0.489 nan 8.230 nan 0.000 0.461 722 S N -0.949 114.721 115.700 -0.051 0.000 2.382 722 S HA -0.134 4.332 4.470 -0.007 0.000 0.228 722 S C 0.535 175.067 174.600 -0.114 0.000 1.027 722 S CA 0.927 59.083 58.200 -0.074 0.000 0.991 722 S CB -0.238 62.931 63.200 -0.052 0.000 0.823 722 S HN 0.674 nan 8.310 nan 0.000 0.469 723 D N 1.339 121.674 120.400 -0.108 0.000 2.383 723 D HA 0.089 4.725 4.640 -0.007 0.000 0.245 723 D C 0.979 177.173 176.300 -0.176 0.000 1.263 723 D CA -0.123 53.795 54.000 -0.136 0.000 0.936 723 D CB 0.368 41.095 40.800 -0.122 0.000 1.053 723 D HN -0.067 nan 8.370 nan 0.000 0.507 724 R N 3.434 123.793 120.500 -0.235 0.000 2.092 724 R HA -0.122 4.214 4.340 -0.007 0.000 0.231 724 R C 1.867 178.060 176.300 -0.178 0.000 1.119 724 R CA 0.793 56.704 56.100 -0.316 0.000 0.970 724 R CB -0.478 29.552 30.300 -0.449 0.000 0.864 724 R HN 0.483 nan 8.270 nan 0.000 0.440 725 K N 0.846 121.094 120.400 -0.254 0.000 2.032 725 K HA -0.244 4.072 4.320 -0.007 0.000 0.209 725 K C 2.103 178.447 176.600 -0.428 0.000 1.048 725 K CA 1.748 57.722 56.287 -0.522 0.000 0.927 725 K CB -0.018 32.028 32.500 -0.756 0.000 0.712 725 K HN -0.090 nan 8.250 nan 0.000 0.441 726 Q N 0.348 119.967 119.800 -0.302 0.000 2.170 726 Q HA -0.105 4.231 4.340 -0.007 0.000 0.203 726 Q C 1.695 177.611 176.000 -0.140 0.000 0.976 726 Q CA 2.244 57.906 55.803 -0.234 0.000 0.858 726 Q CB -0.377 28.261 28.738 -0.168 0.000 0.907 726 Q HN 0.387 nan 8.270 nan 0.000 0.433 727 T N -0.749 113.766 114.554 -0.064 0.000 2.708 727 T HA -0.175 4.171 4.350 -0.007 0.000 0.266 727 T C 1.885 176.664 174.700 0.132 0.000 1.037 727 T CA 1.413 63.551 62.100 0.063 0.000 1.146 727 T CB -0.652 68.305 68.868 0.147 0.000 0.865 727 T HN 0.400 nan 8.240 nan 0.000 0.435 728 C N 1.251 120.648 119.300 0.162 0.000 2.425 728 C HA -0.015 4.441 4.460 -0.007 0.000 0.277 728 C C 2.734 177.731 174.990 0.011 0.000 1.280 728 C CA 0.407 59.577 59.018 0.253 0.000 1.744 728 C CB -0.792 27.171 27.740 0.372 0.000 1.989 728 C HN 0.583 nan 8.230 nan 0.000 0.491 729 K N 0.959 121.221 120.400 -0.230 0.000 2.002 729 K HA -0.124 4.192 4.320 -0.007 0.000 0.209 729 K C 1.832 178.360 176.600 -0.120 0.000 1.048 729 K CA 1.566 57.540 56.287 -0.521 0.000 0.930 729 K CB -0.260 31.751 32.500 -0.815 0.000 0.714 729 K HN 0.443 nan 8.250 nan 0.000 0.438 730 N N 0.566 119.228 118.700 -0.063 0.000 2.104 730 N HA -0.141 4.595 4.740 -0.007 0.000 0.190 730 N C 1.858 177.416 175.510 0.080 0.000 1.024 730 N CA 1.040 54.102 53.050 0.019 0.000 0.853 730 N CB -0.459 38.039 38.487 0.019 0.000 1.008 730 N HN -0.036 nan 8.380 nan 0.000 0.424 731 V N 1.079 121.062 119.914 0.115 0.000 2.379 731 V HA -0.107 4.009 4.120 -0.007 0.000 0.245 731 V C 2.282 178.471 176.094 0.158 0.000 1.044 731 V CA 0.810 63.204 62.300 0.157 0.000 1.036 731 V CB -0.436 31.526 31.823 0.232 0.000 0.664 731 V HN 0.166 nan 8.190 nan 0.000 0.453 732 L N 0.385 121.694 121.223 0.144 0.000 2.083 732 L HA -0.139 4.197 4.340 -0.007 0.000 0.209 732 L C 2.306 179.182 176.870 0.010 0.000 1.083 732 L CA 1.878 56.740 54.840 0.036 0.000 0.752 732 L CB -0.747 41.214 42.059 -0.164 0.000 0.899 732 L HN 0.379 nan 8.230 nan 0.000 0.433 733 E N -0.763 119.518 120.200 0.134 0.000 2.204 733 E HA -0.226 4.120 4.350 -0.007 0.000 0.195 733 E C 1.984 178.689 176.600 0.175 0.000 0.990 733 E CA 1.097 57.635 56.400 0.230 0.000 0.821 733 E CB 0.001 29.852 29.700 0.251 0.000 0.750 733 E HN 0.525 nan 8.360 nan 0.000 0.477 734 K N 0.076 120.555 120.400 0.133 0.000 2.186 734 K HA 0.037 4.353 4.320 -0.007 0.000 0.202 734 K C 2.028 178.700 176.600 0.120 0.000 1.052 734 K CA 0.439 56.795 56.287 0.115 0.000 0.965 734 K CB 0.203 32.761 32.500 0.096 0.000 0.746 734 K HN 0.085 nan 8.250 nan 0.000 0.457 735 L N 0.582 121.880 121.223 0.125 0.000 2.179 735 L HA 0.068 4.404 4.340 -0.007 0.000 0.208 735 L C 0.820 177.808 176.870 0.197 0.000 1.096 735 L CA 0.679 55.606 54.840 0.145 0.000 0.779 735 L CB 0.151 42.280 42.059 0.117 0.000 0.922 735 L HN 0.058 nan 8.230 nan 0.000 0.443 736 I N 0.041 120.717 120.570 0.176 0.000 2.448 736 I HA 0.086 4.252 4.170 -0.007 0.000 0.281 736 I C 0.613 176.882 176.117 0.253 0.000 1.027 736 I CA -0.262 61.160 61.300 0.203 0.000 1.111 736 I CB 1.987 40.141 38.000 0.256 0.000 1.236 736 I HN 0.053 nan 8.210 nan 0.000 0.452 737 L N 2.754 124.071 121.223 0.156 0.000 2.156 737 L HA -0.032 4.304 4.340 -0.007 0.000 0.208 737 L C 0.947 177.885 176.870 0.114 0.000 1.095 737 L CA 0.899 55.820 54.840 0.135 0.000 0.770 737 L CB -0.213 41.894 42.059 0.080 0.000 0.914 737 L HN 0.607 nan 8.230 nan 0.000 0.439 738 D N 1.093 121.542 120.400 0.081 0.000 2.348 738 D HA -0.002 4.634 4.640 -0.007 0.000 0.259 738 D C 0.865 177.106 176.300 -0.097 0.000 1.296 738 D CA 0.270 54.274 54.000 0.007 0.000 0.931 738 D CB 0.845 41.641 40.800 -0.006 0.000 1.067 738 D HN 0.050 nan 8.370 nan 0.000 0.503 739 K N 2.328 122.621 120.400 -0.178 0.000 2.515 739 K HA -0.139 4.177 4.320 -0.007 0.000 0.196 739 K C 1.033 177.366 176.600 -0.445 0.000 1.038 739 K CA 0.482 56.492 56.287 -0.462 0.000 0.967 739 K CB 0.221 32.573 32.500 -0.246 0.000 0.780 739 K HN 0.367 nan 8.250 nan 0.000 0.483 740 D N 1.097 121.363 120.400 -0.225 0.000 2.309 740 D HA -0.119 4.517 4.640 -0.007 0.000 0.212 740 D C 1.343 177.581 176.300 -0.104 0.000 0.968 740 D CA 0.993 54.920 54.000 -0.122 0.000 0.882 740 D CB 0.320 41.078 40.800 -0.069 0.000 0.918 740 D HN -0.089 nan 8.370 nan 0.000 0.503 741 K N -0.578 119.719 120.400 -0.171 0.000 2.393 741 K HA 0.092 4.408 4.320 -0.007 0.000 0.193 741 K C -0.391 176.350 176.600 0.234 0.000 1.026 741 K CA 0.138 56.445 56.287 0.033 0.000 1.064 741 K CB 0.286 32.883 32.500 0.161 0.000 0.833 741 K HN 0.399 nan 8.250 nan 0.000 0.521 742 Y N -2.294 118.086 120.300 0.134 0.000 2.624 742 Y HA 0.551 5.096 4.550 -0.008 0.000 0.334 742 Y C -1.072 174.657 175.900 -0.284 0.000 1.155 742 Y CA -1.428 56.647 58.100 -0.043 0.000 1.046 742 Y CB 0.870 39.108 38.460 -0.370 0.000 1.316 742 Y HN -0.312 nan 8.280 nan 0.000 0.457 743 Q N 1.616 121.206 119.800 -0.350 0.000 2.331 743 Q HA 0.412 4.748 4.340 -0.007 0.000 0.272 743 Q C -1.949 173.732 176.000 -0.532 0.000 1.062 743 Q CA -0.687 54.803 55.803 -0.523 0.000 0.806 743 Q CB 2.944 31.281 28.738 -0.667 0.000 1.312 743 Q HN 0.727 nan 8.270 nan 0.000 0.431 744 F N 0.975 120.850 119.950 -0.125 0.000 2.390 744 F HA 0.442 4.963 4.527 -0.009 0.000 0.361 744 F C 1.181 176.904 175.800 -0.129 0.000 1.124 744 F CA -0.402 57.559 58.000 -0.065 0.000 1.149 744 F CB 0.724 39.751 39.000 0.045 0.000 1.160 744 F HN 0.485 nan 8.300 nan 0.000 0.501 745 G N 2.215 111.009 108.800 -0.010 0.000 2.557 745 G HA2 0.241 4.197 3.960 -0.007 0.000 0.292 745 G HA3 0.241 4.197 3.960 -0.007 0.000 0.292 745 G C 0.856 175.819 174.900 0.105 0.000 1.237 745 G CA -0.491 44.540 45.100 -0.114 0.000 0.978 745 G HN 0.527 nan 8.290 nan 0.000 0.498 746 K N -1.160 119.261 120.400 0.036 0.000 2.026 746 K HA -0.107 4.209 4.320 -0.007 0.000 0.208 746 K C 2.303 179.020 176.600 0.195 0.000 1.048 746 K CA 2.719 59.054 56.287 0.080 0.000 0.929 746 K CB -0.394 32.122 32.500 0.027 0.000 0.713 746 K HN 0.550 nan 8.250 nan 0.000 0.439 747 T N -3.428 111.238 114.554 0.187 0.000 2.975 747 T HA 0.337 4.683 4.350 -0.007 0.000 0.257 747 T C 0.163 174.950 174.700 0.145 0.000 1.003 747 T CA -0.522 61.721 62.100 0.239 0.000 0.932 747 T CB 0.311 69.260 68.868 0.135 0.000 1.087 747 T HN 0.002 nan 8.240 nan 0.000 0.512 748 K N 0.547 120.945 120.400 -0.004 0.000 2.443 748 K HA 0.672 4.988 4.320 -0.007 0.000 0.251 748 K C -1.307 175.113 176.600 -0.299 0.000 0.972 748 K CA -0.929 55.267 56.287 -0.151 0.000 0.833 748 K CB 2.618 35.213 32.500 0.158 0.000 1.317 748 K HN 0.117 nan 8.250 nan 0.000 0.441 749 I N 2.136 122.513 120.570 -0.322 0.000 2.353 749 I HA 0.304 4.470 4.170 -0.007 0.000 0.293 749 I C -0.536 175.519 176.117 -0.103 0.000 0.992 749 I CA -0.519 60.580 61.300 -0.335 0.000 1.268 749 I CB 0.624 38.264 38.000 -0.601 0.000 1.387 749 I HN 0.321 nan 8.210 nan 0.000 0.478 750 F N 5.294 124.951 119.950 -0.487 0.000 2.408 750 F HA 0.488 5.008 4.527 -0.012 0.000 0.344 750 F C -0.347 175.336 175.800 -0.195 0.000 1.112 750 F CA -0.726 57.112 58.000 -0.270 0.000 1.096 750 F CB 1.214 39.954 39.000 -0.433 0.000 1.129 750 F HN 0.250 nan 8.300 nan 0.000 0.486 751 F N 2.309 122.505 119.950 0.410 0.000 2.520 751 F HA 0.499 5.021 4.527 -0.008 0.000 0.322 751 F C 0.347 176.312 175.800 0.275 0.000 1.103 751 F CA -1.110 57.100 58.000 0.351 0.000 0.926 751 F CB 1.389 40.484 39.000 0.158 0.000 1.154 751 F HN 0.312 nan 8.300 nan 0.000 0.453 752 R N 0.982 121.648 120.500 0.275 0.000 2.801 752 R HA 0.525 4.861 4.340 -0.007 0.000 0.273 752 R C 0.012 176.374 176.300 0.103 0.000 1.080 752 R CA -0.455 55.624 56.100 -0.034 0.000 1.197 752 R CB 0.380 30.561 30.300 -0.199 0.000 1.109 752 R HN 0.780 nan 8.270 nan 0.000 0.535 753 A N 0.344 123.198 122.820 0.058 0.000 2.561 753 A HA 0.319 4.635 4.320 -0.007 0.000 0.234 753 A C 1.283 178.947 177.584 0.133 0.000 1.055 753 A CA 0.840 52.944 52.037 0.112 0.000 0.756 753 A CB -0.462 18.605 19.000 0.112 0.000 0.986 753 A HN 0.896 nan 8.150 nan 0.000 0.505 754 G N 0.644 109.548 108.800 0.174 0.000 2.234 754 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.260 754 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.260 754 G C 0.866 175.854 174.900 0.147 0.000 0.987 754 G CA 0.760 45.977 45.100 0.196 0.000 0.625 754 G HN 0.699 nan 8.290 nan 0.000 0.532 755 Q N 0.219 120.078 119.800 0.099 0.000 2.062 755 Q HA 0.146 4.482 4.340 -0.007 0.000 0.196 755 Q C 2.943 178.860 176.000 -0.139 0.000 0.967 755 Q CA 1.597 57.434 55.803 0.057 0.000 0.832 755 Q CB -0.734 28.102 28.738 0.163 0.000 0.899 755 Q HN 0.551 nan 8.270 nan 0.000 0.442 756 V N 1.654 121.387 119.914 -0.302 0.000 2.407 756 V HA -0.235 3.881 4.120 -0.007 0.000 0.248 756 V C 2.386 178.396 176.094 -0.140 0.000 1.055 756 V CA 1.719 63.779 62.300 -0.400 0.000 1.049 756 V CB -1.102 30.549 31.823 -0.287 0.000 0.662 756 V HN 0.319 nan 8.190 nan 0.000 0.455 757 A N -0.770 122.043 122.820 -0.011 0.000 1.902 757 A HA -0.280 4.036 4.320 -0.007 0.000 0.217 757 A C 2.166 179.795 177.584 0.076 0.000 1.181 757 A CA 2.139 54.214 52.037 0.062 0.000 0.623 757 A CB -0.764 18.350 19.000 0.189 0.000 0.818 757 A HN 0.657 nan 8.150 nan 0.000 0.443 758 Y N 0.511 120.798 120.300 -0.020 0.000 2.181 758 Y HA -0.138 4.407 4.550 -0.007 0.000 0.288 758 Y C 1.910 177.759 175.900 -0.084 0.000 1.146 758 Y CA 1.787 59.873 58.100 -0.024 0.000 1.164 758 Y CB -0.344 38.111 38.460 -0.009 0.000 0.982 758 Y HN 0.207 nan 8.280 nan 0.000 0.515 759 L N -0.067 120.977 121.223 -0.299 0.000 2.083 759 L HA -0.180 4.156 4.340 -0.007 0.000 0.209 759 L C 2.481 179.179 176.870 -0.286 0.000 1.083 759 L CA 1.329 55.861 54.840 -0.514 0.000 0.752 759 L CB -0.542 40.980 42.059 -0.895 0.000 0.899 759 L HN 0.195 nan 8.230 nan 0.000 0.433 760 E N 0.211 120.348 120.200 -0.106 0.000 2.110 760 E HA -0.229 4.117 4.350 -0.007 0.000 0.193 760 E C 2.067 178.637 176.600 -0.051 0.000 0.988 760 E CA 0.932 57.342 56.400 0.016 0.000 0.804 760 E CB -0.102 29.619 29.700 0.036 0.000 0.745 760 E HN 0.348 nan 8.360 nan 0.000 0.458 761 K N 1.217 121.552 120.400 -0.109 0.000 2.001 761 K HA -0.117 4.199 4.320 -0.007 0.000 0.208 761 K C 2.358 178.861 176.600 -0.161 0.000 1.048 761 K CA 1.287 57.512 56.287 -0.105 0.000 0.932 761 K CB -0.250 32.205 32.500 -0.075 0.000 0.715 761 K HN 0.228 nan 8.250 nan 0.000 0.437 762 I N -1.623 118.756 120.570 -0.319 0.000 2.676 762 I HA -0.122 4.044 4.170 -0.007 0.000 0.259 762 I C 2.529 178.556 176.117 -0.152 0.000 1.194 762 I CA 0.868 62.006 61.300 -0.270 0.000 1.473 762 I CB -0.308 37.444 38.000 -0.415 0.000 1.096 762 I HN 0.041 nan 8.210 nan 0.000 0.443 763 R N 1.943 122.374 120.500 -0.115 0.000 2.066 763 R HA -0.089 4.247 4.340 -0.007 0.000 0.232 763 R C 2.414 178.690 176.300 -0.041 0.000 1.131 763 R CA 1.583 57.661 56.100 -0.037 0.000 0.955 763 R CB -0.343 29.989 30.300 0.053 0.000 0.851 763 R HN 0.477 nan 8.270 nan 0.000 0.432 764 A N 1.203 123.999 122.820 -0.041 0.000 1.933 764 A HA -0.178 4.138 4.320 -0.007 0.000 0.218 764 A C 1.612 179.178 177.584 -0.030 0.000 1.175 764 A CA 1.866 53.885 52.037 -0.031 0.000 0.628 764 A CB -0.520 18.466 19.000 -0.022 0.000 0.814 764 A HN 0.409 nan 8.150 nan 0.000 0.444 765 D N -0.391 119.986 120.400 -0.038 0.000 2.123 765 D HA -0.154 4.482 4.640 -0.007 0.000 0.196 765 D C 1.906 178.191 176.300 -0.026 0.000 0.992 765 D CA 1.737 55.720 54.000 -0.029 0.000 0.833 765 D CB -0.206 40.572 40.800 -0.036 0.000 0.954 765 D HN 0.480 nan 8.370 nan 0.000 0.455 766 K N 0.198 120.577 120.400 -0.035 0.000 2.026 766 K HA -0.090 4.226 4.320 -0.007 0.000 0.208 766 K C 1.916 178.500 176.600 -0.027 0.000 1.048 766 K CA 0.670 56.939 56.287 -0.030 0.000 0.929 766 K CB -0.393 32.086 32.500 -0.036 0.000 0.713 766 K HN -0.043 nan 8.250 nan 0.000 0.439 767 L N 0.977 122.182 121.223 -0.030 0.000 2.083 767 L HA -0.017 4.319 4.340 -0.007 0.000 0.209 767 L C 2.479 179.336 176.870 -0.021 0.000 1.083 767 L CA 1.605 56.428 54.840 -0.029 0.000 0.752 767 L CB -0.607 41.432 42.059 -0.033 0.000 0.899 767 L HN 0.216 nan 8.230 nan 0.000 0.433 768 R N -0.799 119.690 120.500 -0.017 0.000 2.066 768 R HA -0.127 4.209 4.340 -0.007 0.000 0.232 768 R C 2.215 178.510 176.300 -0.008 0.000 1.131 768 R CA 1.312 57.406 56.100 -0.011 0.000 0.955 768 R CB -0.200 30.097 30.300 -0.006 0.000 0.851 768 R HN 0.341 nan 8.270 nan 0.000 0.432 769 A N 0.649 123.464 122.820 -0.008 0.000 1.902 769 A HA -0.081 4.235 4.320 -0.007 0.000 0.217 769 A C 2.310 179.890 177.584 -0.006 0.000 1.181 769 A CA 1.622 53.656 52.037 -0.005 0.000 0.623 769 A CB -0.688 18.310 19.000 -0.004 0.000 0.818 769 A HN 0.524 nan 8.150 nan 0.000 0.443 770 A N -1.143 121.670 122.820 -0.011 0.000 1.902 770 A HA -0.194 4.122 4.320 -0.007 0.000 0.217 770 A C 2.395 179.971 177.584 -0.013 0.000 1.181 770 A CA 1.657 53.686 52.037 -0.013 0.000 0.623 770 A CB -1.372 17.616 19.000 -0.019 0.000 0.818 770 A HN 0.817 nan 8.150 nan 0.000 0.443 771 C N -0.478 118.814 119.300 -0.014 0.000 2.446 771 C HA -0.022 4.434 4.460 -0.007 0.000 0.277 771 C C 2.524 177.510 174.990 -0.007 0.000 1.275 771 C CA 1.039 60.050 59.018 -0.013 0.000 1.727 771 C CB -1.368 26.364 27.740 -0.014 0.000 2.010 771 C HN 0.586 nan 8.230 nan 0.000 0.486 772 I N 0.271 120.839 120.570 -0.003 0.000 2.315 772 I HA -0.150 4.016 4.170 -0.007 0.000 0.248 772 I C 2.922 179.040 176.117 0.003 0.000 1.117 772 I CA 1.342 62.642 61.300 0.002 0.000 1.404 772 I CB -0.536 37.466 38.000 0.004 0.000 1.071 772 I HN 0.343 nan 8.210 nan 0.000 0.419 773 R N 0.608 121.108 120.500 0.000 0.000 2.075 773 R HA -0.106 4.230 4.340 -0.007 0.000 0.232 773 R C 2.313 178.613 176.300 0.001 0.000 1.126 773 R CA 1.391 57.492 56.100 0.002 0.000 0.963 773 R CB -0.246 30.053 30.300 -0.001 0.000 0.858 773 R HN 0.347 nan 8.270 nan 0.000 0.435 774 I N 0.568 121.135 120.570 -0.006 0.000 2.315 774 I HA -0.267 3.899 4.170 -0.007 0.000 0.248 774 I C 2.329 178.444 176.117 -0.003 0.000 1.117 774 I CA 1.304 62.597 61.300 -0.012 0.000 1.404 774 I CB -0.194 37.794 38.000 -0.021 0.000 1.071 774 I HN 0.211 nan 8.210 nan 0.000 0.419 775 Q N 1.053 120.854 119.800 0.002 0.000 2.046 775 Q HA -0.233 4.103 4.340 -0.007 0.000 0.200 775 Q C 2.256 178.271 176.000 0.025 0.000 0.975 775 Q CA 1.781 57.591 55.803 0.012 0.000 0.836 775 Q CB -0.148 28.596 28.738 0.010 0.000 0.896 775 Q HN 0.522 nan 8.270 nan 0.000 0.428 776 K N -0.100 120.313 120.400 0.022 0.000 2.097 776 K HA -0.092 4.224 4.320 -0.007 0.000 0.206 776 K C 1.822 178.449 176.600 0.044 0.000 1.049 776 K CA 1.772 58.077 56.287 0.030 0.000 0.933 776 K CB -0.329 32.184 32.500 0.022 0.000 0.717 776 K HN -0.020 nan 8.250 nan 0.000 0.442 777 T N 1.887 116.464 114.554 0.039 0.000 2.746 777 T HA -0.041 4.305 4.350 -0.007 0.000 0.267 777 T C 1.941 176.697 174.700 0.094 0.000 1.039 777 T CA 1.472 63.605 62.100 0.055 0.000 1.142 777 T CB -0.179 68.704 68.868 0.025 0.000 0.866 777 T HN 0.200 nan 8.240 nan 0.000 0.444 778 I N 0.427 121.039 120.570 0.070 0.000 2.353 778 I HA -0.098 4.068 4.170 -0.007 0.000 0.248 778 I C 2.805 179.035 176.117 0.187 0.000 1.119 778 I CA 1.047 62.411 61.300 0.108 0.000 1.417 778 I CB -0.268 37.755 38.000 0.038 0.000 1.078 778 I HN 0.105 nan 8.210 nan 0.000 0.421 779 R N 0.613 121.185 120.500 0.120 0.000 2.092 779 R HA -0.095 4.241 4.340 -0.007 0.000 0.231 779 R C 2.400 178.765 176.300 0.108 0.000 1.119 779 R CA 1.402 57.565 56.100 0.103 0.000 0.970 779 R CB -0.605 29.731 30.300 0.061 0.000 0.864 779 R HN 0.438 nan 8.270 nan 0.000 0.440 780 G N 0.164 109.032 108.800 0.114 0.000 2.421 780 G HA2 -0.295 3.661 3.960 -0.007 0.000 0.216 780 G HA3 -0.295 3.661 3.960 -0.007 0.000 0.216 780 G C 1.156 176.139 174.900 0.138 0.000 1.171 780 G CA 0.489 45.650 45.100 0.101 0.000 0.775 780 G HN 0.453 nan 8.290 nan 0.000 0.543 781 W N 1.151 122.459 121.300 0.013 0.000 2.358 781 W HA 0.001 4.657 4.660 -0.006 0.000 0.303 781 W C 2.322 178.854 176.519 0.022 0.000 1.208 781 W CA 1.240 58.595 57.345 0.018 0.000 1.274 781 W CB -0.263 29.204 29.460 0.013 0.000 1.138 781 W HN 0.129 nan 8.180 nan 0.000 0.515 782 L N -0.098 121.256 121.223 0.219 0.000 2.083 782 L HA -0.290 4.046 4.340 -0.007 0.000 0.209 782 L C 2.537 179.347 176.870 -0.099 0.000 1.083 782 L CA 1.104 55.962 54.840 0.031 0.000 0.752 782 L CB -0.713 41.446 42.059 0.166 0.000 0.899 782 L HN 0.043 nan 8.230 nan 0.000 0.433 783 M N -0.985 118.594 119.600 -0.035 0.000 2.288 783 M HA -0.094 4.382 4.480 -0.007 0.000 0.266 783 M C 2.327 178.604 176.300 -0.038 0.000 1.072 783 M CA 1.442 56.723 55.300 -0.030 0.000 1.132 783 M CB -0.893 31.700 32.600 -0.012 0.000 1.386 783 M HN 0.181 nan 8.290 nan 0.000 0.432 784 R N -0.155 120.294 120.500 -0.084 0.000 2.115 784 R HA -0.100 4.236 4.340 -0.007 0.000 0.230 784 R C 2.093 178.305 176.300 -0.146 0.000 1.111 784 R CA 0.805 56.865 56.100 -0.066 0.000 0.976 784 R CB -0.081 30.160 30.300 -0.098 0.000 0.870 784 R HN 0.242 nan 8.270 nan 0.000 0.445 785 K N 0.492 120.691 120.400 -0.335 0.000 2.062 785 K HA -0.088 4.228 4.320 -0.007 0.000 0.205 785 K C 2.069 178.555 176.600 -0.190 0.000 1.051 785 K CA 0.820 56.887 56.287 -0.367 0.000 0.941 785 K CB -0.252 31.861 32.500 -0.645 0.000 0.719 785 K HN -0.085 nan 8.250 nan 0.000 0.440 786 K N 0.260 120.586 120.400 -0.125 0.000 2.148 786 K HA -0.145 4.171 4.320 -0.007 0.000 0.204 786 K C 2.128 178.738 176.600 0.017 0.000 1.050 786 K CA 0.988 57.247 56.287 -0.047 0.000 0.942 786 K CB -0.551 31.937 32.500 -0.019 0.000 0.724 786 K HN 0.335 nan 8.250 nan 0.000 0.446 787 Y N 0.288 120.530 120.300 -0.096 0.000 2.314 787 Y HA 0.032 4.578 4.550 -0.007 0.000 0.293 787 Y C 2.524 178.382 175.900 -0.069 0.000 1.129 787 Y CA 2.107 60.164 58.100 -0.071 0.000 1.201 787 Y CB -0.461 37.960 38.460 -0.065 0.000 0.999 787 Y HN 0.221 nan 8.280 nan 0.000 0.541 788 M N -0.025 119.447 119.600 -0.213 0.000 2.254 788 M HA -0.057 4.419 4.480 -0.007 0.000 0.265 788 M C 2.244 178.421 176.300 -0.204 0.000 1.066 788 M CA 2.032 57.170 55.300 -0.270 0.000 1.123 788 M CB -1.138 31.356 32.600 -0.176 0.000 1.388 788 M HN 0.356 nan 8.290 nan 0.000 0.425 789 R N 0.448 120.863 120.500 -0.142 0.000 2.073 789 R HA -0.019 4.317 4.340 -0.007 0.000 0.229 789 R C 2.436 178.681 176.300 -0.093 0.000 1.120 789 R CA 1.864 57.904 56.100 -0.101 0.000 0.967 789 R CB -0.481 29.775 30.300 -0.073 0.000 0.862 789 R HN 0.891 nan 8.270 nan 0.000 0.436 790 M N -0.544 119.005 119.600 -0.085 0.000 2.229 790 M HA -0.048 4.428 4.480 -0.007 0.000 0.264 790 M C 1.862 178.100 176.300 -0.103 0.000 1.063 790 M CA 1.552 56.816 55.300 -0.060 0.000 1.114 790 M CB -0.482 32.119 32.600 0.002 0.000 1.387 790 M HN -0.069 nan 8.290 nan 0.000 0.420 791 R N 1.162 121.534 120.500 -0.213 0.000 2.105 791 R HA -0.046 4.290 4.340 -0.007 0.000 0.239 791 R C 1.690 177.904 176.300 -0.143 0.000 1.135 791 R CA 1.890 57.849 56.100 -0.235 0.000 0.967 791 R CB -0.405 29.654 30.300 -0.401 0.000 0.861 791 R HN 0.580 nan 8.270 nan 0.000 0.442 792 R N 0.000 120.424 120.500 -0.126 0.000 2.786 792 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 792 R CA 0.000 56.048 56.100 -0.087 0.000 0.921 792 R CB 0.000 30.249 30.300 -0.085 0.000 0.687 792 R HN 0.000 nan 8.270 nan 0.000 0.535