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 1axs_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVLTQSPSS MYASLGERVT ITcKASQDIN SYLNWFQQKP GKSPKTLIYR DATA SEQUENCE TNRLVDGVPS RFSGSGSGQD YSLTISSLEY EDMGIYYcLQ YDEFPYTFGS DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.629 176.600 0.049 0.000 1.382 1 E CA 0.000 56.430 56.400 0.050 0.000 0.976 1 E CB 0.000 29.736 29.700 0.061 0.000 0.812 2 L N 1.503 122.754 121.223 0.047 0.000 2.660 2 L HA 0.069 4.409 4.340 -0.000 0.000 0.272 2 L C -0.258 176.637 176.870 0.043 0.000 1.194 2 L CA 0.123 54.986 54.840 0.037 0.000 0.945 2 L CB 0.286 42.359 42.059 0.023 0.000 1.212 2 L HN 0.294 nan 8.230 nan 0.000 0.490 3 V N 6.681 126.621 119.914 0.043 0.000 2.465 3 V HA 0.265 4.385 4.120 -0.000 0.000 0.279 3 V C 0.251 176.374 176.094 0.048 0.000 1.045 3 V CA -0.511 61.820 62.300 0.052 0.000 0.938 3 V CB 1.534 33.388 31.823 0.053 0.000 0.986 3 V HN 0.475 nan 8.190 nan 0.000 0.467 4 L N 4.453 125.712 121.223 0.059 0.000 2.295 4 L HA 0.395 4.735 4.340 -0.000 0.000 0.281 4 L C 0.124 177.040 176.870 0.077 0.000 1.018 4 L CA -0.080 54.791 54.840 0.051 0.000 0.841 4 L CB 1.629 43.707 42.059 0.033 0.000 1.218 4 L HN 0.622 nan 8.230 nan 0.000 0.424 5 T N 2.915 117.514 114.554 0.074 0.000 2.771 5 T HA 0.299 4.649 4.350 -0.000 0.000 0.291 5 T C -0.177 174.582 174.700 0.098 0.000 0.954 5 T CA -0.179 61.971 62.100 0.083 0.000 1.045 5 T CB 1.015 69.925 68.868 0.070 0.000 0.917 5 T HN 0.465 nan 8.240 nan 0.000 0.484 6 Q N 2.114 121.977 119.800 0.106 0.000 2.347 6 Q HA 0.539 4.879 4.340 -0.000 0.000 0.265 6 Q C -1.000 175.057 176.000 0.096 0.000 1.024 6 Q CA -0.423 55.455 55.803 0.125 0.000 0.731 6 Q CB 1.800 30.626 28.738 0.147 0.000 1.245 6 Q HN 0.539 nan 8.270 nan 0.000 0.472 7 S N 2.698 118.451 115.700 0.088 0.000 2.547 7 S HA 0.665 5.135 4.470 -0.000 0.000 0.281 7 S C -2.360 172.275 174.600 0.059 0.000 1.118 7 S CA -1.127 57.113 58.200 0.066 0.000 0.947 7 S CB 1.202 64.437 63.200 0.059 0.000 1.053 7 S HN 0.442 nan 8.310 nan 0.000 0.482 8 P HA 0.348 nan 4.420 nan 0.000 0.277 8 P C 0.177 177.499 177.300 0.035 0.000 1.276 8 P CA -0.492 62.636 63.100 0.046 0.000 0.788 8 P CB 0.478 32.209 31.700 0.052 0.000 1.114 9 S N -1.871 113.848 115.700 0.031 0.000 2.458 9 S HA 0.090 4.560 4.470 -0.000 0.000 0.223 9 S C 0.905 175.492 174.600 -0.022 0.000 1.019 9 S CA 0.140 58.349 58.200 0.016 0.000 0.937 9 S CB -0.062 63.154 63.200 0.028 0.000 0.788 9 S HN 0.411 nan 8.310 nan 0.000 0.511 10 S N 1.239 116.915 115.700 -0.041 0.000 2.605 10 S HA 0.680 5.150 4.470 -0.000 0.000 0.308 10 S C -0.927 173.512 174.600 -0.268 0.000 1.113 10 S CA -0.556 57.536 58.200 -0.179 0.000 1.049 10 S CB 1.491 64.606 63.200 -0.142 0.000 1.001 10 S HN 0.371 nan 8.310 nan 0.000 0.480 11 M N 3.916 123.290 119.600 -0.376 0.000 2.456 11 M HA 0.626 5.106 4.480 -0.000 0.000 0.324 11 M C -2.083 173.954 176.300 -0.438 0.000 1.124 11 M CA -0.353 54.791 55.300 -0.260 0.000 0.959 11 M CB 1.182 33.699 32.600 -0.139 0.000 1.692 11 M HN 0.628 nan 8.290 nan 0.000 0.444 12 Y N 2.540 122.854 120.300 0.023 0.000 2.409 12 Y HA 0.880 5.430 4.550 -0.000 0.000 0.343 12 Y C -0.179 175.728 175.900 0.012 0.000 0.973 12 Y CA -0.778 57.345 58.100 0.037 0.000 1.064 12 Y CB 1.834 40.333 38.460 0.065 0.000 1.207 12 Y HN 0.815 nan 8.280 nan 0.000 0.452 13 A N 1.027 123.933 122.820 0.144 0.000 2.588 13 A HA 0.881 5.201 4.320 -0.000 0.000 0.290 13 A C -1.168 176.450 177.584 0.056 0.000 1.136 13 A CA -0.786 51.289 52.037 0.064 0.000 0.681 13 A CB 1.165 20.160 19.000 -0.007 0.000 1.282 13 A HN 0.699 nan 8.150 nan 0.000 0.421 14 S N -0.070 115.642 115.700 0.020 0.000 2.568 14 S HA 0.723 5.193 4.470 -0.000 0.000 0.302 14 S C -0.269 174.325 174.600 -0.010 0.000 1.082 14 S CA -0.796 57.407 58.200 0.005 0.000 1.009 14 S CB 0.879 64.077 63.200 -0.004 0.000 1.069 14 S HN 0.753 nan 8.310 nan 0.000 0.500 15 L N 1.985 123.204 121.223 -0.008 0.000 2.593 15 L HA 0.257 4.597 4.340 -0.000 0.000 0.287 15 L C 1.664 178.526 176.870 -0.014 0.000 1.243 15 L CA 1.224 56.063 54.840 -0.002 0.000 0.890 15 L CB -0.728 41.341 42.059 0.017 0.000 1.134 15 L HN 1.282 nan 8.230 nan 0.000 0.502 16 G N 1.434 110.221 108.800 -0.023 0.000 2.268 16 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.240 16 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.240 16 G C 0.290 175.164 174.900 -0.044 0.000 1.010 16 G CA -0.293 44.789 45.100 -0.030 0.000 0.618 16 G HN 0.598 nan 8.290 nan 0.000 0.516 17 E N 0.838 121.010 120.200 -0.045 0.000 2.349 17 E HA 0.359 4.709 4.350 -0.000 0.000 0.265 17 E C 0.584 177.134 176.600 -0.082 0.000 1.064 17 E CA -0.554 55.814 56.400 -0.052 0.000 0.886 17 E CB 1.120 30.798 29.700 -0.037 0.000 1.036 17 E HN 0.564 nan 8.360 nan 0.000 0.413 18 R N 1.343 121.793 120.500 -0.084 0.000 2.254 18 R HA 0.410 4.750 4.340 -0.000 0.000 0.318 18 R C -1.055 175.175 176.300 -0.116 0.000 1.031 18 R CA -0.354 55.678 56.100 -0.113 0.000 0.905 18 R CB 1.014 31.256 30.300 -0.097 0.000 1.050 18 R HN 0.287 nan 8.270 nan 0.000 0.456 19 V N 3.251 123.069 119.914 -0.160 0.000 2.962 19 V HA 0.629 4.749 4.120 -0.000 0.000 0.313 19 V C -1.212 174.759 176.094 -0.206 0.000 1.099 19 V CA -0.238 61.965 62.300 -0.160 0.000 0.971 19 V CB 2.582 34.304 31.823 -0.168 0.000 1.028 19 V HN 1.028 nan 8.190 nan 0.000 0.430 20 T N 5.208 119.654 114.554 -0.180 0.000 2.971 20 T HA 0.660 5.010 4.350 -0.000 0.000 0.304 20 T C -0.857 173.736 174.700 -0.178 0.000 1.038 20 T CA -0.502 61.477 62.100 -0.202 0.000 1.007 20 T CB 1.213 69.993 68.868 -0.147 0.000 1.055 20 T HN 1.006 nan 8.240 nan 0.000 0.451 21 I N 1.350 121.778 120.570 -0.236 0.000 2.750 21 I HA 0.887 5.057 4.170 -0.000 0.000 0.308 21 I C -0.037 176.066 176.117 -0.022 0.000 1.016 21 I CA -1.021 60.197 61.300 -0.138 0.000 1.098 21 I CB 2.360 40.257 38.000 -0.172 0.000 1.279 21 I HN 0.831 nan 8.210 nan 0.000 0.454 22 T N 0.665 115.297 114.554 0.130 0.000 2.930 22 T HA 0.592 4.942 4.350 -0.000 0.000 0.290 22 T C -0.903 174.023 174.700 0.375 0.000 1.052 22 T CA -0.759 61.493 62.100 0.253 0.000 1.017 22 T CB 1.601 70.553 68.868 0.139 0.000 1.137 22 T HN 0.886 nan 8.240 nan 0.000 0.511 23 c N 2.007 120.830 118.600 0.371 0.000 2.442 23 c HA 0.710 5.280 4.570 -0.000 0.000 0.335 23 c C -0.774 173.431 174.090 0.192 0.000 1.134 23 c CA -0.681 55.786 56.329 0.229 0.000 1.344 23 c CB -0.171 42.361 42.510 0.037 0.000 1.956 23 c HN 1.051 nan 8.230 nan 0.000 0.438 24 K N 3.982 124.461 120.400 0.132 0.000 2.281 24 K HA 0.697 5.017 4.320 -0.000 0.000 0.272 24 K C 0.200 176.855 176.600 0.091 0.000 1.048 24 K CA 0.133 56.485 56.287 0.107 0.000 0.898 24 K CB 1.367 33.913 32.500 0.077 0.000 1.128 24 K HN 0.846 nan 8.250 nan 0.000 0.460 25 A N 1.514 124.399 122.820 0.109 0.000 2.287 25 A HA 0.228 4.548 4.320 -0.000 0.000 0.273 25 A C 0.746 178.364 177.584 0.058 0.000 1.091 25 A CA -0.207 51.876 52.037 0.076 0.000 0.817 25 A CB 0.480 19.540 19.000 0.100 0.000 1.069 25 A HN 0.781 nan 8.150 nan 0.000 0.492 26 S N -0.708 115.018 115.700 0.043 0.000 2.605 26 S HA 0.302 4.772 4.470 -0.000 0.000 0.217 26 S C 0.193 174.811 174.600 0.031 0.000 0.958 26 S CA 0.366 58.588 58.200 0.036 0.000 0.919 26 S CB -0.578 62.643 63.200 0.034 0.000 0.780 26 S HN 1.108 nan 8.310 nan 0.000 0.507 27 Q N -0.340 119.481 119.800 0.035 0.000 2.805 27 Q HA 0.160 4.500 4.340 -0.000 0.000 0.257 27 Q C -2.209 173.813 176.000 0.037 0.000 0.977 27 Q CA -0.821 54.999 55.803 0.029 0.000 0.901 27 Q CB -0.100 28.652 28.738 0.023 0.000 1.778 27 Q HN 0.017 nan 8.270 nan 0.000 0.441 28 D N 2.941 123.359 120.400 0.030 0.000 2.772 28 D HA -0.055 4.585 4.640 -0.000 0.000 0.227 28 D C 0.723 177.041 176.300 0.030 0.000 1.114 28 D CA 0.834 54.855 54.000 0.035 0.000 0.832 28 D CB 0.419 41.225 40.800 0.011 0.000 1.154 28 D HN 0.541 nan 8.370 nan 0.000 0.514 29 I N -0.388 120.206 120.570 0.040 0.000 3.927 29 I HA 0.197 4.367 4.170 -0.000 0.000 0.332 29 I C -0.102 175.951 176.117 -0.107 0.000 1.485 29 I CA -0.627 60.652 61.300 -0.035 0.000 1.131 29 I CB -0.194 37.731 38.000 -0.125 0.000 1.092 29 I HN 0.128 nan 8.210 nan 0.000 0.410 30 N N 2.568 121.203 118.700 -0.110 0.000 2.714 30 N HA -0.270 4.470 4.740 -0.000 0.000 0.252 30 N C 0.663 175.791 175.510 -0.637 0.000 1.014 30 N CA 1.403 54.271 53.050 -0.303 0.000 0.735 30 N CB -1.588 36.721 38.487 -0.297 0.000 0.924 30 N HN 0.983 nan 8.380 nan 0.000 0.540 31 S N -4.102 111.420 115.700 -0.296 0.000 3.521 31 S HA -0.304 4.166 4.470 -0.000 0.000 0.328 31 S C -0.171 174.105 174.600 -0.540 0.000 1.165 31 S CA 1.002 59.035 58.200 -0.278 0.000 0.941 31 S CB -2.225 60.861 63.200 -0.189 0.000 0.951 31 S HN 0.412 nan 8.310 nan 0.000 0.539 32 Y N 0.920 120.889 120.300 -0.551 0.000 2.812 32 Y HA 0.731 5.281 4.550 0.000 0.000 0.354 32 Y C 0.285 175.552 175.900 -1.055 0.000 1.276 32 Y CA -1.143 56.341 58.100 -1.026 0.000 1.639 32 Y CB 0.373 38.093 38.460 -1.234 0.000 1.741 32 Y HN 0.631 nan 8.280 nan 0.000 0.479 33 L N 1.605 122.489 121.223 -0.564 0.000 2.408 33 L HA 0.644 4.984 4.340 -0.000 0.000 0.268 33 L C -1.251 175.443 176.870 -0.293 0.000 0.986 33 L CA -0.459 54.062 54.840 -0.531 0.000 0.820 33 L CB 1.530 43.078 42.059 -0.853 0.000 1.303 33 L HN 0.122 nan 8.230 nan 0.000 0.411 34 N N 2.904 121.400 118.700 -0.340 0.000 2.384 34 N HA 0.557 5.297 4.740 -0.000 0.000 0.301 34 N C -2.008 173.078 175.510 -0.706 0.000 1.133 34 N CA -0.091 52.721 53.050 -0.397 0.000 0.853 34 N CB 1.486 39.719 38.487 -0.423 0.000 1.241 34 N HN 0.512 nan 8.380 nan 0.000 0.502 35 W N 1.572 122.568 121.300 -0.507 0.000 2.538 35 W HA 0.487 5.147 4.660 -0.000 0.000 0.322 35 W C -0.976 175.266 176.519 -0.461 0.000 1.028 35 W CA -0.517 56.635 57.345 -0.322 0.000 1.228 35 W CB 0.787 30.219 29.460 -0.046 0.000 1.356 35 W HN 0.306 nan 8.180 nan 0.000 0.452 36 F N 2.101 122.306 119.950 0.426 0.000 2.469 36 F HA 0.374 4.901 4.527 0.000 0.000 0.332 36 F C 0.261 176.185 175.800 0.206 0.000 1.103 36 F CA -1.296 56.867 58.000 0.271 0.000 0.979 36 F CB 1.663 40.809 39.000 0.242 0.000 1.137 36 F HN 0.233 nan 8.300 nan 0.000 0.463 37 Q N 3.248 123.136 119.800 0.147 0.000 2.293 37 Q HA 0.413 4.753 4.340 -0.000 0.000 0.261 37 Q C -1.282 174.663 176.000 -0.093 0.000 0.960 37 Q CA -0.764 54.870 55.803 -0.281 0.000 0.882 37 Q CB 1.928 30.370 28.738 -0.494 0.000 1.275 37 Q HN 0.762 nan 8.270 nan 0.000 0.445 38 Q N 3.470 123.222 119.800 -0.079 0.000 2.339 38 Q HA 0.327 4.667 4.340 -0.000 0.000 0.268 38 Q C -1.335 174.654 176.000 -0.019 0.000 1.027 38 Q CA -0.701 55.114 55.803 0.021 0.000 0.759 38 Q CB 1.305 30.142 28.738 0.164 0.000 1.244 38 Q HN 0.581 nan 8.270 nan 0.000 0.464 39 K N 3.713 124.099 120.400 -0.024 0.000 2.219 39 K HA 0.318 4.638 4.320 -0.000 0.000 0.258 39 K C -2.416 174.194 176.600 0.017 0.000 1.008 39 K CA -1.452 54.832 56.287 -0.006 0.000 0.928 39 K CB 0.582 33.079 32.500 -0.004 0.000 0.983 39 K HN 0.411 nan 8.250 nan 0.000 0.484 40 P HA 0.080 nan 4.420 nan 0.000 0.271 40 P C 0.271 177.587 177.300 0.027 0.000 1.216 40 P CA 0.284 63.405 63.100 0.035 0.000 0.776 40 P CB 0.819 32.546 31.700 0.045 0.000 0.881 41 G N 1.174 109.988 108.800 0.023 0.000 2.220 41 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.269 41 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.269 41 G C 0.217 175.120 174.900 0.006 0.000 0.977 41 G CA 0.324 45.433 45.100 0.015 0.000 0.634 41 G HN 0.582 nan 8.290 nan 0.000 0.539 42 K N 0.270 120.673 120.400 0.005 0.000 2.280 42 K HA 0.668 4.988 4.320 -0.000 0.000 0.234 42 K C 0.500 177.092 176.600 -0.013 0.000 1.028 42 K CA -0.008 56.276 56.287 -0.004 0.000 0.882 42 K CB 1.579 34.078 32.500 -0.002 0.000 1.194 42 K HN 0.451 nan 8.250 nan 0.000 0.458 43 S N 0.349 116.035 115.700 -0.022 0.000 2.646 43 S HA 0.448 4.918 4.470 -0.000 0.000 0.276 43 S C -2.401 172.178 174.600 -0.035 0.000 1.222 43 S CA -1.158 57.018 58.200 -0.040 0.000 1.014 43 S CB 0.708 63.880 63.200 -0.047 0.000 0.991 43 S HN 0.233 nan 8.310 nan 0.000 0.533 44 P HA 0.289 nan 4.420 nan 0.000 0.271 44 P C -0.800 176.507 177.300 0.012 0.000 1.238 44 P CA -0.347 62.738 63.100 -0.026 0.000 0.794 44 P CB 0.296 31.915 31.700 -0.136 0.000 0.959 45 K N -0.750 119.718 120.400 0.112 0.000 2.542 45 K HA 0.392 4.712 4.320 -0.000 0.000 0.259 45 K C -1.364 175.421 176.600 0.309 0.000 0.932 45 K CA -0.511 55.855 56.287 0.132 0.000 0.820 45 K CB 1.337 33.863 32.500 0.043 0.000 1.345 45 K HN 0.273 nan 8.250 nan 0.000 0.432 46 T N 4.277 119.020 114.554 0.316 0.000 2.780 46 T HA 0.229 4.579 4.350 -0.000 0.000 0.294 46 T C 0.600 175.360 174.700 0.100 0.000 0.949 46 T CA -0.534 61.752 62.100 0.309 0.000 1.074 46 T CB 0.989 70.044 68.868 0.312 0.000 0.910 46 T HN 0.392 nan 8.240 nan 0.000 0.501 47 L N 2.962 124.210 121.223 0.042 0.000 2.349 47 L HA 0.522 4.862 4.340 -0.000 0.000 0.200 47 L C 0.347 177.244 176.870 0.044 0.000 1.064 47 L CA 1.034 55.851 54.840 -0.038 0.000 0.821 47 L CB 0.006 41.986 42.059 -0.133 0.000 1.027 47 L HN 0.599 nan 8.230 nan 0.000 0.476 48 I N -0.935 119.701 120.570 0.110 0.000 2.582 48 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 48 I C -1.262 174.949 176.117 0.158 0.000 1.066 48 I CA -0.961 60.423 61.300 0.139 0.000 1.053 48 I CB 2.130 40.246 38.000 0.193 0.000 1.241 48 I HN 0.013 nan 8.210 nan 0.000 0.421 49 Y N 3.070 123.393 120.300 0.038 0.000 2.524 49 Y HA 0.687 5.237 4.550 0.000 0.000 0.344 49 Y C 0.503 176.457 175.900 0.090 0.000 1.012 49 Y CA -2.188 55.929 58.100 0.029 0.000 1.068 49 Y CB 0.965 39.426 38.460 0.002 0.000 1.249 49 Y HN 0.687 nan 8.280 nan 0.000 0.468 50 R N 1.632 122.284 120.500 0.254 0.000 3.264 50 R HA -0.271 4.069 4.340 -0.000 0.000 0.251 50 R C 0.067 176.361 176.300 -0.010 0.000 0.971 50 R CA 1.356 57.557 56.100 0.168 0.000 0.658 50 R CB -2.166 28.272 30.300 0.230 0.000 1.095 50 R HN 1.197 nan 8.270 nan 0.000 0.443 51 T N -1.463 113.080 114.554 -0.018 0.000 12.724 51 T HA -0.367 3.983 4.350 -0.000 0.000 0.418 51 T C 0.656 175.431 174.700 0.124 0.000 1.446 51 T CA 2.306 64.444 62.100 0.063 0.000 2.382 51 T CB -1.201 67.722 68.868 0.091 0.000 2.829 51 T HN 0.892 nan 8.240 nan 0.000 0.744 52 N N 0.392 119.101 118.700 0.015 0.000 2.143 52 N HA 0.129 4.869 4.740 -0.000 0.000 0.222 52 N C -0.297 175.146 175.510 -0.111 0.000 1.264 52 N CA -0.310 52.734 53.050 -0.010 0.000 0.897 52 N CB 0.351 38.837 38.487 -0.001 0.000 1.092 52 N HN 0.295 nan 8.380 nan 0.000 0.516 53 R N 1.216 121.551 120.500 -0.276 0.000 2.272 53 R HA 0.192 4.532 4.340 -0.000 0.000 0.334 53 R C -0.436 175.589 176.300 -0.458 0.000 1.117 53 R CA -0.604 55.181 56.100 -0.525 0.000 0.966 53 R CB 0.085 29.694 30.300 -1.152 0.000 1.049 53 R HN 0.231 nan 8.270 nan 0.000 0.477 54 L N 3.673 124.795 121.223 -0.167 0.000 2.462 54 L HA 0.027 4.367 4.340 -0.000 0.000 0.272 54 L C 0.216 177.135 176.870 0.080 0.000 1.166 54 L CA 0.084 54.911 54.840 -0.021 0.000 0.880 54 L CB 0.843 42.913 42.059 0.017 0.000 1.142 54 L HN 0.269 nan 8.230 nan 0.000 0.473 55 V N 3.742 123.756 119.914 0.166 0.000 3.287 55 V HA -0.039 4.081 4.120 -0.000 0.000 0.306 55 V C -0.153 176.015 176.094 0.124 0.000 1.103 55 V CA -0.307 62.134 62.300 0.235 0.000 1.159 55 V CB 0.674 32.594 31.823 0.162 0.000 1.036 55 V HN 0.814 nan 8.190 nan 0.000 0.487 56 D N 1.301 121.764 120.400 0.105 0.000 2.308 56 D HA 0.502 5.142 4.640 -0.000 0.000 0.251 56 D C 0.903 177.224 176.300 0.035 0.000 1.127 56 D CA 0.619 54.657 54.000 0.063 0.000 0.876 56 D CB 0.907 41.740 40.800 0.055 0.000 1.176 56 D HN 0.953 nan 8.370 nan 0.000 0.446 57 G N 0.878 109.695 108.800 0.028 0.000 2.141 57 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 57 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 57 G C 0.005 174.909 174.900 0.007 0.000 0.982 57 G CA -0.239 44.872 45.100 0.017 0.000 0.662 57 G HN 0.520 nan 8.290 nan 0.000 0.527 58 V N 2.061 121.978 119.914 0.005 0.000 2.370 58 V HA 0.495 4.615 4.120 -0.000 0.000 0.283 58 V C -1.533 174.582 176.094 0.035 0.000 1.023 58 V CA -1.689 60.593 62.300 -0.030 0.000 0.857 58 V CB 1.573 33.341 31.823 -0.091 0.000 0.985 58 V HN 0.148 nan 8.190 nan 0.000 0.443 59 P HA -0.100 nan 4.420 nan 0.000 0.262 59 P C 0.966 178.400 177.300 0.224 0.000 1.151 59 P CA 0.654 63.866 63.100 0.187 0.000 0.757 59 P CB 0.420 32.306 31.700 0.309 0.000 0.754 60 S N 3.901 119.676 115.700 0.125 0.000 2.474 60 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 60 S C 1.478 176.119 174.600 0.068 0.000 0.997 60 S CA 0.673 58.926 58.200 0.088 0.000 0.949 60 S CB -0.567 62.660 63.200 0.045 0.000 0.766 60 S HN 0.588 nan 8.310 nan 0.000 0.517 61 R N -0.476 120.056 120.500 0.053 0.000 2.357 61 R HA 0.199 4.539 4.340 -0.000 0.000 0.202 61 R C -0.523 175.656 176.300 -0.201 0.000 1.047 61 R CA 0.274 56.324 56.100 -0.084 0.000 1.034 61 R CB -0.557 29.659 30.300 -0.140 0.000 0.875 61 R HN 0.393 nan 8.270 nan 0.000 0.473 62 F N 0.979 120.900 119.950 -0.050 0.000 2.421 62 F HA 0.414 4.941 4.527 -0.000 0.000 0.337 62 F C 0.229 175.985 175.800 -0.074 0.000 1.105 62 F CA -0.321 57.638 58.000 -0.069 0.000 1.049 62 F CB 1.989 40.967 39.000 -0.037 0.000 1.139 62 F HN 0.105 nan 8.300 nan 0.000 0.479 63 S N 2.005 117.740 115.700 0.058 0.000 2.537 63 S HA 0.876 5.346 4.470 -0.000 0.000 0.270 63 S C -0.969 173.607 174.600 -0.040 0.000 1.142 63 S CA -0.566 57.637 58.200 0.005 0.000 0.870 63 S CB 1.676 64.857 63.200 -0.031 0.000 1.112 63 S HN 0.996 nan 8.310 nan 0.000 0.466 64 G N 0.612 109.406 108.800 -0.009 0.000 2.519 64 G HA2 0.786 4.746 3.960 -0.000 0.000 0.307 64 G HA3 0.786 4.746 3.960 -0.000 0.000 0.307 64 G C -0.688 174.251 174.900 0.065 0.000 1.266 64 G CA -0.267 44.844 45.100 0.020 0.000 0.970 64 G HN 1.761 nan 8.290 nan 0.000 0.481 65 S N -0.546 115.228 115.700 0.124 0.000 2.615 65 S HA 0.953 5.423 4.470 -0.000 0.000 0.269 65 S C -0.185 174.513 174.600 0.163 0.000 1.161 65 S CA 0.386 58.649 58.200 0.106 0.000 0.817 65 S CB 1.594 64.809 63.200 0.026 0.000 1.131 65 S HN 2.650 nan 8.310 nan 0.000 0.467 66 G N 0.076 108.901 108.800 0.041 0.000 2.369 66 G HA2 0.519 4.479 3.960 -0.000 0.000 0.295 66 G HA3 0.519 4.479 3.960 -0.000 0.000 0.295 66 G C -0.641 174.044 174.900 -0.359 0.000 1.298 66 G CA 0.451 45.425 45.100 -0.211 0.000 0.940 66 G HN 2.441 nan 8.290 nan 0.000 0.536 67 S N -1.606 113.581 115.700 -0.854 0.000 2.633 67 S HA 0.767 5.237 4.470 -0.000 0.000 0.271 67 S C 1.188 175.484 174.600 -0.507 0.000 1.112 67 S CA 0.867 58.785 58.200 -0.471 0.000 0.828 67 S CB 0.969 64.046 63.200 -0.206 0.000 1.086 67 S HN 3.082 nan 8.310 nan 0.000 0.461 68 G N 2.328 111.036 108.800 -0.154 0.000 2.686 68 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.329 68 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.329 68 G C 0.570 175.471 174.900 0.001 0.000 1.187 68 G CA 1.038 46.096 45.100 -0.070 0.000 0.965 68 G HN 1.122 nan 8.290 nan 0.000 0.549 69 Q N 0.911 120.667 119.800 -0.072 0.000 2.217 69 Q HA 0.221 4.561 4.340 -0.000 0.000 0.217 69 Q C -0.668 175.316 176.000 -0.026 0.000 0.844 69 Q CA 0.188 56.011 55.803 0.033 0.000 0.957 69 Q CB 1.072 29.821 28.738 0.019 0.000 1.127 69 Q HN 0.566 nan 8.270 nan 0.000 0.503 70 D N 0.354 120.557 120.400 -0.328 0.000 2.471 70 D HA 0.315 4.955 4.640 -0.000 0.000 0.245 70 D C -1.019 174.936 176.300 -0.574 0.000 1.116 70 D CA -0.217 53.617 54.000 -0.278 0.000 0.853 70 D CB 0.934 41.634 40.800 -0.167 0.000 1.123 70 D HN -0.035 nan 8.370 nan 0.000 0.540 71 Y N 0.135 120.481 120.300 0.077 0.000 2.570 71 Y HA 0.531 5.081 4.550 -0.000 0.000 0.345 71 Y C 0.623 176.690 175.900 0.278 0.000 1.014 71 Y CA -0.873 57.318 58.100 0.152 0.000 1.063 71 Y CB 2.138 40.680 38.460 0.136 0.000 1.272 71 Y HN 0.247 nan 8.280 nan 0.000 0.477 72 S N 1.471 117.424 115.700 0.420 0.000 2.588 72 S HA 0.783 5.253 4.470 -0.000 0.000 0.275 72 S C -2.147 172.435 174.600 -0.030 0.000 1.130 72 S CA -0.761 57.575 58.200 0.227 0.000 0.855 72 S CB 2.014 65.247 63.200 0.055 0.000 1.116 72 S HN 0.643 nan 8.310 nan 0.000 0.472 73 L N 1.516 122.460 121.223 -0.464 0.000 2.381 73 L HA 0.816 5.156 4.340 -0.000 0.000 0.274 73 L C -0.830 175.767 176.870 -0.456 0.000 0.988 73 L CA 0.295 54.679 54.840 -0.759 0.000 0.824 73 L CB 1.860 42.947 42.059 -1.620 0.000 1.263 73 L HN 0.946 nan 8.230 nan 0.000 0.410 74 T N 6.058 120.419 114.554 -0.321 0.000 2.876 74 T HA 0.669 5.019 4.350 -0.000 0.000 0.289 74 T C -0.592 173.910 174.700 -0.330 0.000 1.014 74 T CA -0.215 61.718 62.100 -0.278 0.000 0.986 74 T CB 1.285 70.041 68.868 -0.186 0.000 1.021 74 T HN 0.451 nan 8.240 nan 0.000 0.458 75 I N 2.555 122.892 120.570 -0.388 0.000 2.411 75 I HA 0.208 4.378 4.170 -0.000 0.000 0.284 75 I C 1.418 177.344 176.117 -0.318 0.000 1.012 75 I CA -0.645 60.349 61.300 -0.510 0.000 1.119 75 I CB 1.987 39.585 38.000 -0.670 0.000 1.261 75 I HN 0.753 nan 8.210 nan 0.000 0.448 76 S N 2.724 118.271 115.700 -0.254 0.000 2.419 76 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 76 S C 0.877 175.391 174.600 -0.143 0.000 1.016 76 S CA 0.464 58.565 58.200 -0.164 0.000 0.974 76 S CB 0.012 63.139 63.200 -0.122 0.000 0.786 76 S HN 0.616 nan 8.310 nan 0.000 0.492 77 S N 0.344 115.942 115.700 -0.169 0.000 2.536 77 S HA 0.420 4.890 4.470 -0.000 0.000 0.246 77 S C -1.065 173.447 174.600 -0.145 0.000 1.077 77 S CA -0.837 57.289 58.200 -0.124 0.000 1.091 77 S CB 0.670 63.820 63.200 -0.083 0.000 1.148 77 S HN 0.387 nan 8.310 nan 0.000 0.447 78 L N 4.909 126.051 121.223 -0.136 0.000 2.565 78 L HA 0.460 4.800 4.340 -0.000 0.000 0.275 78 L C 0.343 177.180 176.870 -0.055 0.000 1.137 78 L CA 0.977 55.743 54.840 -0.124 0.000 0.915 78 L CB 0.099 42.095 42.059 -0.105 0.000 1.232 78 L HN 0.630 nan 8.230 nan 0.000 0.473 79 E N 3.139 123.309 120.200 -0.050 0.000 2.254 79 E HA 0.040 4.390 4.350 -0.000 0.000 0.261 79 E C 0.425 177.030 176.600 0.007 0.000 1.051 79 E CA -0.281 56.124 56.400 0.009 0.000 0.902 79 E CB 1.004 30.696 29.700 -0.012 0.000 1.168 79 E HN 0.678 nan 8.360 nan 0.000 0.423 80 Y N 1.072 121.377 120.300 0.008 0.000 2.207 80 Y HA -0.191 4.359 4.550 0.000 0.000 0.287 80 Y C 1.560 177.486 175.900 0.042 0.000 1.156 80 Y CA 1.825 59.932 58.100 0.013 0.000 1.182 80 Y CB -0.470 37.988 38.460 -0.003 0.000 0.979 80 Y HN 0.462 nan 8.280 nan 0.000 0.521 81 E N 0.315 119.952 120.200 -0.938 0.000 2.267 81 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 81 E C 0.614 177.134 176.600 -0.132 0.000 0.998 81 E CA 1.455 57.487 56.400 -0.612 0.000 0.830 81 E CB -0.568 28.776 29.700 -0.594 0.000 0.751 81 E HN 0.622 nan 8.360 nan 0.000 0.491 82 D N 0.380 120.773 120.400 -0.012 0.000 2.363 82 D HA 0.009 4.649 4.640 -0.000 0.000 0.226 82 D C 0.777 177.215 176.300 0.230 0.000 1.020 82 D CA 0.175 54.296 54.000 0.202 0.000 0.892 82 D CB -0.142 40.776 40.800 0.197 0.000 0.900 82 D HN 0.126 nan 8.370 nan 0.000 0.531 83 M N 1.152 120.827 119.600 0.125 0.000 2.252 83 M HA 0.339 4.819 4.480 -0.000 0.000 0.348 83 M C 0.587 176.959 176.300 0.120 0.000 1.334 83 M CA 0.900 56.278 55.300 0.130 0.000 1.071 83 M CB 0.071 32.728 32.600 0.095 0.000 1.763 83 M HN 0.277 nan 8.290 nan 0.000 0.452 84 G N 5.063 113.949 108.800 0.143 0.000 2.368 84 G HA2 0.169 4.129 3.960 -0.000 0.000 0.302 84 G HA3 0.169 4.129 3.960 -0.000 0.000 0.302 84 G C -1.290 173.643 174.900 0.055 0.000 1.329 84 G CA -1.060 44.069 45.100 0.050 0.000 0.935 84 G HN 0.660 nan 8.290 nan 0.000 0.590 85 I N 0.110 120.654 120.570 -0.045 0.000 2.472 85 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 85 I C -0.740 175.272 176.117 -0.175 0.000 1.016 85 I CA -0.417 60.843 61.300 -0.066 0.000 1.348 85 I CB 1.032 38.945 38.000 -0.144 0.000 1.417 85 I HN 0.385 nan 8.210 nan 0.000 0.521 86 Y N 5.158 125.423 120.300 -0.059 0.000 2.328 86 Y HA 0.459 5.009 4.550 -0.000 0.000 0.333 86 Y C -0.555 175.451 175.900 0.176 0.000 0.958 86 Y CA -0.635 57.560 58.100 0.160 0.000 1.167 86 Y CB 1.165 39.740 38.460 0.192 0.000 1.151 86 Y HN 0.314 nan 8.280 nan 0.000 0.470 87 Y N 1.796 122.386 120.300 0.485 0.000 2.446 87 Y HA 0.609 5.159 4.550 -0.000 0.000 0.338 87 Y C 0.312 176.405 175.900 0.323 0.000 1.055 87 Y CA -1.368 56.989 58.100 0.430 0.000 1.101 87 Y CB 1.302 40.031 38.460 0.449 0.000 1.221 87 Y HN 0.667 nan 8.280 nan 0.000 0.460 88 c N 2.374 121.077 118.600 0.172 0.000 2.454 88 c HA 0.934 5.504 4.570 -0.000 0.000 0.336 88 c C -0.663 173.356 174.090 -0.119 0.000 1.189 88 c CA -1.250 54.829 56.329 -0.417 0.000 1.877 88 c CB 0.653 42.565 42.510 -0.997 0.000 2.348 88 c HN 0.936 nan 8.230 nan 0.000 0.508 89 L N 1.985 123.040 121.223 -0.280 0.000 2.445 89 L HA 0.668 5.008 4.340 -0.000 0.000 0.262 89 L C -1.016 175.679 176.870 -0.291 0.000 0.974 89 L CA -0.257 54.422 54.840 -0.269 0.000 0.822 89 L CB 2.192 44.075 42.059 -0.294 0.000 1.339 89 L HN 0.977 nan 8.230 nan 0.000 0.409 90 Q N 2.660 122.300 119.800 -0.266 0.000 2.322 90 Q HA 0.392 4.732 4.340 -0.000 0.000 0.265 90 Q C -1.294 174.526 176.000 -0.300 0.000 0.985 90 Q CA -0.325 55.298 55.803 -0.300 0.000 0.849 90 Q CB 1.308 29.906 28.738 -0.233 0.000 1.274 90 Q HN 0.617 nan 8.270 nan 0.000 0.449 91 Y N -0.118 119.863 120.300 -0.532 0.000 2.734 91 Y HA 0.469 5.018 4.550 -0.000 0.000 0.278 91 Y C 0.025 175.584 175.900 -0.569 0.000 1.108 91 Y CA -0.980 56.532 58.100 -0.981 0.000 1.211 91 Y CB 0.274 37.896 38.460 -1.398 0.000 1.182 91 Y HN 0.755 nan 8.280 nan 0.000 0.547 92 D N 1.197 121.381 120.400 -0.361 0.000 2.333 92 D HA 0.010 4.650 4.640 -0.000 0.000 0.208 92 D C 0.376 176.594 176.300 -0.136 0.000 0.984 92 D CA 0.560 54.434 54.000 -0.209 0.000 0.873 92 D CB 0.575 41.350 40.800 -0.040 0.000 0.935 92 D HN 0.659 nan 8.370 nan 0.000 0.521 93 E N -1.100 119.029 120.200 -0.119 0.000 2.372 93 E HA 0.231 4.581 4.350 -0.000 0.000 0.279 93 E C -1.458 175.101 176.600 -0.069 0.000 0.946 93 E CA -0.843 55.510 56.400 -0.079 0.000 0.769 93 E CB 0.622 30.324 29.700 0.002 0.000 1.230 93 E HN -0.156 nan 8.360 nan 0.000 0.442 94 F N 2.609 122.597 119.950 0.064 0.000 2.384 94 F HA 0.422 4.949 4.527 0.000 0.000 0.338 94 F C -1.622 174.171 175.800 -0.011 0.000 1.103 94 F CA -1.690 56.290 58.000 -0.033 0.000 1.157 94 F CB 0.831 39.757 39.000 -0.122 0.000 1.167 94 F HN 0.310 nan 8.300 nan 0.000 0.529 95 P HA 0.126 nan 4.420 nan 0.000 0.282 95 P C -1.223 176.178 177.300 0.169 0.000 1.249 95 P CA -0.416 62.786 63.100 0.170 0.000 0.806 95 P CB 0.466 32.226 31.700 0.100 0.000 0.984 96 Y N 0.877 121.216 120.300 0.065 0.000 2.717 96 Y HA 0.144 4.694 4.550 0.000 0.000 0.330 96 Y C 1.596 177.452 175.900 -0.073 0.000 1.217 96 Y CA -0.050 58.009 58.100 -0.070 0.000 1.506 96 Y CB -0.682 37.722 38.460 -0.092 0.000 1.268 96 Y HN 0.327 nan 8.280 nan 0.000 0.561 97 T N 0.531 115.116 114.554 0.052 0.000 2.932 97 T HA 0.751 5.101 4.350 -0.000 0.000 0.289 97 T C -0.698 173.955 174.700 -0.079 0.000 1.039 97 T CA -0.856 61.266 62.100 0.036 0.000 1.024 97 T CB 1.530 70.441 68.868 0.073 0.000 1.090 97 T HN 0.194 nan 8.240 nan 0.000 0.496 98 F N -0.059 119.937 119.950 0.078 0.000 2.497 98 F HA 0.701 5.228 4.527 0.000 0.000 0.331 98 F C 1.161 177.024 175.800 0.104 0.000 1.060 98 F CA -0.348 57.708 58.000 0.094 0.000 0.989 98 F CB 1.603 40.648 39.000 0.074 0.000 1.245 98 F HN 0.974 nan 8.300 nan 0.000 0.486 99 G N -0.165 108.869 108.800 0.391 0.000 2.502 99 G HA2 0.320 4.280 3.960 -0.000 0.000 0.305 99 G HA3 0.320 4.280 3.960 -0.000 0.000 0.305 99 G C 0.257 175.363 174.900 0.344 0.000 1.190 99 G CA -0.481 44.778 45.100 0.265 0.000 0.933 99 G HN 0.596 nan 8.290 nan 0.000 0.503 100 S N -0.817 115.022 115.700 0.230 0.000 2.522 100 S HA 0.331 4.801 4.470 -0.000 0.000 0.227 100 S C 1.154 175.837 174.600 0.138 0.000 0.986 100 S CA 0.963 59.287 58.200 0.207 0.000 0.929 100 S CB -0.557 62.722 63.200 0.130 0.000 0.769 100 S HN 1.831 nan 8.310 nan 0.000 0.529 101 G N 0.413 109.244 108.800 0.052 0.000 2.785 101 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 101 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 101 G C -0.629 174.202 174.900 -0.115 0.000 1.155 101 G CA -0.724 44.200 45.100 -0.293 0.000 0.760 101 G HN 0.170 nan 8.290 nan 0.000 0.624 102 T N 2.506 117.019 114.554 -0.069 0.000 2.840 102 T HA 0.516 4.866 4.350 -0.000 0.000 0.287 102 T C 0.230 174.939 174.700 0.015 0.000 0.991 102 T CA -0.602 61.500 62.100 0.003 0.000 0.964 102 T CB 1.586 70.490 68.868 0.060 0.000 0.954 102 T HN 0.686 nan 8.240 nan 0.000 0.438 103 K N 3.213 123.598 120.400 -0.025 0.000 2.258 103 K HA 0.420 4.740 4.320 -0.000 0.000 0.284 103 K C -0.849 175.725 176.600 -0.043 0.000 1.051 103 K CA -0.771 55.513 56.287 -0.005 0.000 0.923 103 K CB 0.598 33.082 32.500 -0.027 0.000 1.046 103 K HN 0.322 nan 8.250 nan 0.000 0.474 104 L N 5.453 126.703 121.223 0.045 0.000 2.270 104 L HA 0.228 4.568 4.340 -0.000 0.000 0.286 104 L C -0.726 176.126 176.870 -0.029 0.000 1.059 104 L CA 0.220 55.042 54.840 -0.029 0.000 0.839 104 L CB 0.741 42.822 42.059 0.036 0.000 1.221 104 L HN 0.585 nan 8.230 nan 0.000 0.431 105 E N 5.041 125.152 120.200 -0.149 0.000 2.191 105 E HA 0.324 4.674 4.350 -0.000 0.000 0.278 105 E C -0.658 176.006 176.600 0.107 0.000 0.972 105 E CA -0.760 55.632 56.400 -0.014 0.000 0.804 105 E CB 2.417 32.097 29.700 -0.032 0.000 1.110 105 E HN 0.470 nan 8.360 nan 0.000 0.394 106 I N 3.009 123.664 120.570 0.143 0.000 2.395 106 I HA 0.022 4.192 4.170 -0.000 0.000 0.289 106 I C 0.562 176.792 176.117 0.188 0.000 1.023 106 I CA -0.073 61.300 61.300 0.122 0.000 1.350 106 I CB 0.534 38.560 38.000 0.043 0.000 1.409 106 I HN 0.280 nan 8.210 nan 0.000 0.507 107 K N 7.591 128.086 120.400 0.158 0.000 2.234 107 K HA 0.694 5.014 4.320 -0.000 0.000 0.277 107 K C -0.587 175.969 176.600 -0.074 0.000 1.038 107 K CA -0.794 55.584 56.287 0.150 0.000 0.888 107 K CB 1.291 33.894 32.500 0.172 0.000 1.091 107 K HN 0.686 nan 8.250 nan 0.000 0.467 108 R N 0.649 120.922 120.500 -0.379 0.000 3.003 108 R HA 0.406 4.746 4.340 -0.000 0.000 0.251 108 R C -0.934 175.124 176.300 -0.403 0.000 1.265 108 R CA -1.061 54.775 56.100 -0.440 0.000 1.026 108 R CB 0.219 30.197 30.300 -0.536 0.000 1.307 108 R HN 0.364 nan 8.270 nan 0.000 0.475 109 T N 1.120 115.530 114.554 -0.239 0.000 2.916 109 T HA 0.139 4.489 4.350 -0.000 0.000 0.303 109 T C 0.368 175.110 174.700 0.070 0.000 1.025 109 T CA -0.458 61.609 62.100 -0.054 0.000 1.142 109 T CB 0.810 69.661 68.868 -0.028 0.000 0.947 109 T HN 0.280 nan 8.240 nan 0.000 0.544 110 V N 2.416 122.465 119.914 0.226 0.000 2.814 110 V HA 0.358 4.478 4.120 -0.000 0.000 0.307 110 V C 0.557 176.827 176.094 0.293 0.000 1.089 110 V CA 0.271 62.787 62.300 0.360 0.000 1.212 110 V CB 0.401 32.358 31.823 0.222 0.000 0.912 110 V HN 1.106 nan 8.190 nan 0.000 0.497 111 A N 4.328 127.385 122.820 0.396 0.000 2.437 111 A HA 0.814 5.134 4.320 -0.000 0.000 0.293 111 A C -0.257 177.515 177.584 0.312 0.000 1.038 111 A CA -0.095 52.117 52.037 0.291 0.000 0.708 111 A CB 1.384 20.523 19.000 0.231 0.000 1.251 111 A HN 1.386 nan 8.150 nan 0.000 0.409 112 A N 3.844 126.793 122.820 0.215 0.000 2.371 112 A HA 0.784 5.104 4.320 -0.000 0.000 0.257 112 A C -2.241 175.360 177.584 0.027 0.000 1.089 112 A CA -1.310 50.806 52.037 0.133 0.000 0.794 112 A CB -0.179 18.891 19.000 0.117 0.000 1.029 112 A HN 0.599 nan 8.150 nan 0.000 0.488 113 P HA 0.271 nan 4.420 nan 0.000 0.279 113 P C -0.567 176.682 177.300 -0.086 0.000 1.252 113 P CA -0.338 62.702 63.100 -0.101 0.000 0.811 113 P CB 1.164 32.571 31.700 -0.488 0.000 1.035 114 S N 0.404 116.091 115.700 -0.023 0.000 2.438 114 S HA 0.348 4.818 4.470 -0.000 0.000 0.316 114 S C -0.049 174.386 174.600 -0.276 0.000 1.084 114 S CA -0.566 57.536 58.200 -0.163 0.000 1.107 114 S CB 0.293 63.507 63.200 0.024 0.000 0.981 114 S HN 0.157 nan 8.310 nan 0.000 0.466 115 V N 4.674 124.315 119.914 -0.455 0.000 2.509 115 V HA 0.576 4.696 4.120 -0.000 0.000 0.284 115 V C -0.789 174.939 176.094 -0.611 0.000 1.047 115 V CA -0.442 61.644 62.300 -0.357 0.000 0.952 115 V CB 0.452 32.113 31.823 -0.270 0.000 0.988 115 V HN 0.751 nan 8.190 nan 0.000 0.469 116 F N 3.977 123.863 119.950 -0.107 0.000 2.585 116 F HA 0.576 5.103 4.527 -0.000 0.000 0.319 116 F C -0.257 175.356 175.800 -0.313 0.000 1.165 116 F CA -0.381 57.473 58.000 -0.242 0.000 0.949 116 F CB 1.720 40.558 39.000 -0.270 0.000 1.218 116 F HN 0.309 nan 8.300 nan 0.000 0.453 117 I N 3.795 124.275 120.570 -0.151 0.000 2.412 117 I HA 0.533 4.703 4.170 -0.000 0.000 0.296 117 I C -1.443 174.542 176.117 -0.220 0.000 0.987 117 I CA -0.602 60.691 61.300 -0.011 0.000 1.180 117 I CB 1.024 39.152 38.000 0.212 0.000 1.340 117 I HN 0.415 nan 8.210 nan 0.000 0.455 118 F N 7.619 127.712 119.950 0.239 0.000 2.520 118 F HA 0.581 5.108 4.527 -0.000 0.000 0.322 118 F C -2.275 173.547 175.800 0.037 0.000 1.103 118 F CA -2.233 55.821 58.000 0.090 0.000 0.926 118 F CB 1.378 40.417 39.000 0.065 0.000 1.154 118 F HN 0.269 nan 8.300 nan 0.000 0.453 119 P HA 0.373 nan 4.420 nan 0.000 0.283 119 P C -2.748 174.480 177.300 -0.119 0.000 1.271 119 P CA -2.209 60.717 63.100 -0.289 0.000 0.841 119 P CB 0.249 31.471 31.700 -0.796 0.000 1.122 120 P HA 0.066 nan 4.420 nan 0.000 0.266 120 P C 0.077 177.289 177.300 -0.148 0.000 1.215 120 P CA 0.113 63.082 63.100 -0.218 0.000 0.763 120 P CB -0.161 31.258 31.700 -0.469 0.000 0.806 121 S N 1.946 117.582 115.700 -0.107 0.000 2.563 121 S HA -0.011 4.459 4.470 -0.000 0.000 0.284 121 S C 0.987 175.549 174.600 -0.063 0.000 1.331 121 S CA -0.179 57.978 58.200 -0.072 0.000 1.047 121 S CB 0.466 63.628 63.200 -0.064 0.000 0.859 121 S HN 0.373 nan 8.310 nan 0.000 0.514 122 D N 1.610 121.988 120.400 -0.036 0.000 2.123 122 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 122 D C 2.085 178.370 176.300 -0.025 0.000 0.992 122 D CA 1.692 55.681 54.000 -0.019 0.000 0.833 122 D CB -0.107 40.689 40.800 -0.006 0.000 0.954 122 D HN 0.898 nan 8.370 nan 0.000 0.455 123 E N 0.682 120.863 120.200 -0.031 0.000 2.204 123 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 123 E C 1.926 178.502 176.600 -0.040 0.000 0.989 123 E CA 0.757 57.139 56.400 -0.031 0.000 0.824 123 E CB -0.393 29.289 29.700 -0.030 0.000 0.756 123 E HN 0.383 nan 8.360 nan 0.000 0.477 124 Q N 0.820 120.587 119.800 -0.056 0.000 2.408 124 Q HA 0.107 4.447 4.340 -0.000 0.000 0.205 124 Q C 1.862 177.817 176.000 -0.075 0.000 0.919 124 Q CA 0.398 56.161 55.803 -0.067 0.000 0.932 124 Q CB 0.031 28.720 28.738 -0.082 0.000 1.058 124 Q HN 0.278 nan 8.270 nan 0.000 0.517 125 L N 0.595 121.774 121.223 -0.075 0.000 2.567 125 L HA 0.124 4.464 4.340 -0.000 0.000 0.225 125 L C 1.843 178.694 176.870 -0.032 0.000 1.119 125 L CA 0.387 55.184 54.840 -0.073 0.000 0.871 125 L CB 0.011 42.022 42.059 -0.080 0.000 1.036 125 L HN 0.331 nan 8.230 nan 0.000 0.459 126 K N -0.864 119.521 120.400 -0.025 0.000 2.217 126 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 126 K C 1.019 177.611 176.600 -0.014 0.000 1.051 126 K CA 0.770 57.050 56.287 -0.012 0.000 0.952 126 K CB -0.230 32.264 32.500 -0.011 0.000 0.736 126 K HN 0.232 nan 8.250 nan 0.000 0.453 127 S N 0.672 116.358 115.700 -0.024 0.000 2.607 127 S HA 0.385 4.855 4.470 -0.000 0.000 0.272 127 S C 1.502 176.088 174.600 -0.023 0.000 1.166 127 S CA -0.651 57.535 58.200 -0.023 0.000 1.021 127 S CB 0.306 63.489 63.200 -0.029 0.000 1.113 127 S HN 0.276 nan 8.310 nan 0.000 0.531 128 G N 1.190 109.977 108.800 -0.022 0.000 2.982 128 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.193 128 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.193 128 G C 0.814 175.697 174.900 -0.027 0.000 1.431 128 G CA 1.564 46.652 45.100 -0.019 0.000 0.787 128 G HN 1.083 nan 8.290 nan 0.000 0.720 129 T N -1.890 112.640 114.554 -0.041 0.000 2.753 129 T HA 0.583 4.933 4.350 -0.000 0.000 0.309 129 T C -0.076 174.551 174.700 -0.121 0.000 1.043 129 T CA 0.093 62.157 62.100 -0.060 0.000 0.964 129 T CB 1.358 70.191 68.868 -0.058 0.000 1.206 129 T HN 1.244 nan 8.240 nan 0.000 0.528 130 A N 0.473 123.184 122.820 -0.181 0.000 2.393 130 A HA 0.658 4.978 4.320 -0.000 0.000 0.306 130 A C -0.392 177.009 177.584 -0.305 0.000 1.050 130 A CA -0.940 50.895 52.037 -0.337 0.000 0.724 130 A CB 1.466 20.052 19.000 -0.690 0.000 1.248 130 A HN 0.833 nan 8.150 nan 0.000 0.424 131 S N 1.207 116.741 115.700 -0.277 0.000 2.596 131 S HA 0.533 5.003 4.470 -0.000 0.000 0.318 131 S C -0.434 174.051 174.600 -0.191 0.000 1.097 131 S CA -0.600 57.468 58.200 -0.219 0.000 1.080 131 S CB 1.244 64.360 63.200 -0.141 0.000 0.991 131 S HN 0.641 nan 8.310 nan 0.000 0.471 132 V N 3.469 123.245 119.914 -0.230 0.000 2.407 132 V HA 0.433 4.553 4.120 -0.000 0.000 0.278 132 V C -0.024 176.109 176.094 0.066 0.000 1.037 132 V CA -0.639 61.621 62.300 -0.065 0.000 0.900 132 V CB 1.219 32.958 31.823 -0.141 0.000 0.983 132 V HN 0.702 nan 8.190 nan 0.000 0.459 133 V N 4.057 124.166 119.914 0.325 0.000 2.513 133 V HA 0.412 4.532 4.120 -0.000 0.000 0.299 133 V C -0.110 176.368 176.094 0.639 0.000 1.035 133 V CA -0.465 62.100 62.300 0.442 0.000 0.889 133 V CB 1.786 33.794 31.823 0.309 0.000 0.988 133 V HN 1.028 nan 8.190 nan 0.000 0.440 134 c N 6.701 125.667 118.600 0.611 0.000 2.379 134 c HA 0.685 5.255 4.570 -0.000 0.000 0.323 134 c C -0.598 173.674 174.090 0.303 0.000 1.262 134 c CA -0.577 55.964 56.329 0.354 0.000 1.581 134 c CB 0.485 43.015 42.510 0.033 0.000 2.221 134 c HN 0.899 nan 8.230 nan 0.000 0.497 135 L N 6.647 128.046 121.223 0.295 0.000 2.343 135 L HA 0.610 4.950 4.340 -0.000 0.000 0.278 135 L C -1.549 175.480 176.870 0.264 0.000 0.996 135 L CA -0.449 54.591 54.840 0.334 0.000 0.831 135 L CB 1.420 43.782 42.059 0.506 0.000 1.232 135 L HN 0.644 nan 8.230 nan 0.000 0.413 136 L N 5.453 126.785 121.223 0.182 0.000 2.277 136 L HA 0.421 4.761 4.340 -0.000 0.000 0.284 136 L C 0.066 177.128 176.870 0.319 0.000 1.028 136 L CA 0.131 55.006 54.840 0.059 0.000 0.835 136 L CB 1.134 43.010 42.059 -0.306 0.000 1.215 136 L HN 0.548 nan 8.230 nan 0.000 0.425 137 N N 2.337 121.248 118.700 0.351 0.000 2.430 137 N HA 0.270 5.010 4.740 -0.000 0.000 0.292 137 N C -0.472 175.264 175.510 0.377 0.000 1.051 137 N CA -0.608 52.675 53.050 0.388 0.000 0.917 137 N CB 0.585 39.303 38.487 0.385 0.000 1.164 137 N HN 0.504 nan 8.380 nan 0.000 0.484 138 N N 1.988 120.855 118.700 0.279 0.000 2.650 138 N HA -0.227 4.513 4.740 -0.000 0.000 0.272 138 N C -1.522 174.115 175.510 0.211 0.000 1.058 138 N CA 1.081 54.224 53.050 0.155 0.000 0.765 138 N CB -1.188 37.367 38.487 0.114 0.000 0.902 138 N HN 0.430 nan 8.380 nan 0.000 0.551 139 F N -1.189 118.810 119.950 0.083 0.000 2.598 139 F HA 0.838 5.365 4.527 0.000 0.000 0.327 139 F C -0.500 175.441 175.800 0.235 0.000 1.057 139 F CA -1.520 56.503 58.000 0.038 0.000 0.957 139 F CB 1.426 40.286 39.000 -0.233 0.000 1.278 139 F HN 0.055 nan 8.300 nan 0.000 0.484 140 Y N 1.463 121.910 120.300 0.246 0.000 2.480 140 Y HA 0.576 5.126 4.550 -0.000 0.000 0.329 140 Y C -3.114 173.059 175.900 0.456 0.000 1.127 140 Y CA -2.365 55.909 58.100 0.290 0.000 1.037 140 Y CB 2.392 40.941 38.460 0.148 0.000 1.320 140 Y HN 0.453 nan 8.280 nan 0.000 0.446 141 P HA 0.221 nan 4.420 nan 0.000 0.286 141 P C -0.027 177.255 177.300 -0.029 0.000 1.293 141 P CA -0.038 62.674 63.100 -0.646 0.000 0.770 141 P CB 0.703 32.075 31.700 -0.548 0.000 1.206 142 R N -0.336 119.988 120.500 -0.295 0.000 2.115 142 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 142 R C 0.147 176.473 176.300 0.044 0.000 1.111 142 R CA 1.383 57.239 56.100 -0.407 0.000 0.976 142 R CB -1.333 28.336 30.300 -1.052 0.000 0.870 142 R HN 0.258 nan 8.270 nan 0.000 0.445 143 E N 0.980 121.186 120.200 0.011 0.000 2.463 143 E HA 0.256 4.606 4.350 -0.000 0.000 0.248 143 E C -0.984 175.714 176.600 0.163 0.000 1.106 143 E CA 0.916 57.343 56.400 0.045 0.000 0.946 143 E CB 0.884 30.566 29.700 -0.030 0.000 0.971 143 E HN 0.511 nan 8.360 nan 0.000 0.478 144 A N 3.839 126.739 122.820 0.134 0.000 2.549 144 A HA 0.572 4.892 4.320 -0.000 0.000 0.297 144 A C -0.834 176.749 177.584 -0.001 0.000 1.061 144 A CA -0.867 51.220 52.037 0.083 0.000 0.690 144 A CB 1.561 20.511 19.000 -0.083 0.000 1.287 144 A HN 0.326 nan 8.150 nan 0.000 0.402 145 K N 0.945 121.324 120.400 -0.034 0.000 2.156 145 K HA 0.728 5.048 4.320 -0.000 0.000 0.254 145 K C -1.638 174.910 176.600 -0.087 0.000 0.950 145 K CA -0.442 55.818 56.287 -0.044 0.000 0.849 145 K CB 1.883 34.359 32.500 -0.039 0.000 1.100 145 K HN 0.516 nan 8.250 nan 0.000 0.434 146 V N 3.900 123.765 119.914 -0.081 0.000 2.577 146 V HA 0.219 4.339 4.120 -0.000 0.000 0.294 146 V C -1.033 174.984 176.094 -0.129 0.000 1.052 146 V CA -0.905 61.307 62.300 -0.147 0.000 0.891 146 V CB 1.709 33.441 31.823 -0.152 0.000 1.017 146 V HN 0.774 nan 8.190 nan 0.000 0.436 147 Q N 2.598 122.298 119.800 -0.168 0.000 2.257 147 Q HA 0.585 4.925 4.340 -0.000 0.000 0.262 147 Q C -1.414 174.483 176.000 -0.171 0.000 0.997 147 Q CA -0.329 55.424 55.803 -0.084 0.000 0.873 147 Q CB 2.649 31.359 28.738 -0.046 0.000 1.312 147 Q HN 0.699 nan 8.270 nan 0.000 0.450 148 W N 1.635 122.937 121.300 0.003 0.000 2.475 148 W HA 0.418 5.078 4.660 -0.000 0.000 0.317 148 W C -0.492 176.021 176.519 -0.009 0.000 1.046 148 W CA -0.613 56.740 57.345 0.013 0.000 1.215 148 W CB 1.386 30.869 29.460 0.037 0.000 1.335 148 W HN 0.147 nan 8.180 nan 0.000 0.471 149 K N 3.698 124.239 120.400 0.235 0.000 2.358 149 K HA 0.533 4.853 4.320 -0.000 0.000 0.260 149 K C -1.215 175.408 176.600 0.039 0.000 0.956 149 K CA -1.016 55.322 56.287 0.085 0.000 0.834 149 K CB 2.337 34.833 32.500 -0.006 0.000 1.102 149 K HN 0.185 nan 8.250 nan 0.000 0.431 150 V N 3.538 123.412 119.914 -0.066 0.000 2.284 150 V HA 0.077 4.197 4.120 -0.000 0.000 0.274 150 V C -0.303 175.602 176.094 -0.316 0.000 1.023 150 V CA -0.493 61.642 62.300 -0.274 0.000 0.808 150 V CB 0.498 32.148 31.823 -0.288 0.000 1.035 150 V HN 0.818 nan 8.190 nan 0.000 0.445 151 D N 4.451 124.677 120.400 -0.289 0.000 2.746 151 D HA -0.183 4.457 4.640 -0.000 0.000 0.236 151 D C 0.951 177.183 176.300 -0.113 0.000 1.129 151 D CA 1.148 55.044 54.000 -0.174 0.000 0.691 151 D CB -0.873 39.873 40.800 -0.091 0.000 1.077 151 D HN 0.805 nan 8.370 nan 0.000 0.432 152 N N -2.931 115.706 118.700 -0.106 0.000 2.967 152 N HA -0.215 4.525 4.740 -0.000 0.000 0.218 152 N C 0.233 175.708 175.510 -0.057 0.000 0.870 152 N CA 1.409 54.418 53.050 -0.069 0.000 1.030 152 N CB -1.338 37.117 38.487 -0.053 0.000 1.027 152 N HN 0.611 nan 8.380 nan 0.000 0.603 153 A N 0.921 123.695 122.820 -0.078 0.000 2.451 153 A HA 0.442 4.762 4.320 -0.000 0.000 0.266 153 A C 0.610 178.175 177.584 -0.033 0.000 1.119 153 A CA -0.239 51.760 52.037 -0.062 0.000 0.786 153 A CB 0.044 18.982 19.000 -0.104 0.000 1.061 153 A HN 0.377 nan 8.150 nan 0.000 0.503 154 L N 3.558 124.776 121.223 -0.009 0.000 2.485 154 L HA 0.138 4.478 4.340 -0.000 0.000 0.279 154 L C 0.116 177.008 176.870 0.037 0.000 1.124 154 L CA -0.421 54.431 54.840 0.021 0.000 0.888 154 L CB 0.263 42.331 42.059 0.014 0.000 1.217 154 L HN 0.650 nan 8.230 nan 0.000 0.464 155 Q N 3.260 123.106 119.800 0.078 0.000 2.421 155 Q HA 0.259 4.599 4.340 -0.000 0.000 0.255 155 Q C -0.339 175.711 176.000 0.083 0.000 1.013 155 Q CA 0.146 55.997 55.803 0.079 0.000 0.895 155 Q CB 1.482 30.295 28.738 0.125 0.000 1.271 155 Q HN 0.721 nan 8.270 nan 0.000 0.460 156 S N -0.836 114.897 115.700 0.055 0.000 2.566 156 S HA 0.543 5.013 4.470 -0.000 0.000 0.273 156 S C 0.291 174.913 174.600 0.036 0.000 1.157 156 S CA 0.437 58.668 58.200 0.052 0.000 0.938 156 S CB 0.986 64.210 63.200 0.039 0.000 1.087 156 S HN 0.902 nan 8.310 nan 0.000 0.474 157 G N 3.966 112.790 108.800 0.039 0.000 2.205 157 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.261 157 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.261 157 G C 0.306 175.215 174.900 0.014 0.000 0.980 157 G CA 0.614 45.730 45.100 0.027 0.000 0.632 157 G HN 1.246 nan 8.290 nan 0.000 0.533 158 N N 0.337 119.040 118.700 0.005 0.000 2.234 158 N HA 0.291 5.031 4.740 -0.000 0.000 0.227 158 N C 0.404 175.875 175.510 -0.065 0.000 1.151 158 N CA 0.693 53.724 53.050 -0.031 0.000 0.865 158 N CB 0.314 38.773 38.487 -0.047 0.000 1.066 158 N HN 0.890 nan 8.380 nan 0.000 0.515 159 S N -0.628 115.068 115.700 -0.008 0.000 2.532 159 S HA 0.555 5.025 4.470 -0.000 0.000 0.301 159 S C -0.647 173.991 174.600 0.063 0.000 1.083 159 S CA -0.706 57.505 58.200 0.018 0.000 1.025 159 S CB 2.369 65.677 63.200 0.180 0.000 1.056 159 S HN 0.142 nan 8.310 nan 0.000 0.494 160 Q N 1.044 120.888 119.800 0.075 0.000 2.304 160 Q HA 0.405 4.745 4.340 -0.000 0.000 0.270 160 Q C -1.018 175.051 176.000 0.114 0.000 1.035 160 Q CA -0.478 55.371 55.803 0.077 0.000 0.781 160 Q CB 2.345 31.108 28.738 0.043 0.000 1.261 160 Q HN 0.746 nan 8.270 nan 0.000 0.444 161 E N 0.715 120.981 120.200 0.110 0.000 2.232 161 E HA 0.607 4.957 4.350 -0.000 0.000 0.265 161 E C -0.943 175.718 176.600 0.101 0.000 1.001 161 E CA -0.580 55.893 56.400 0.121 0.000 0.870 161 E CB 2.140 31.908 29.700 0.113 0.000 1.175 161 E HN 0.340 nan 8.360 nan 0.000 0.407 162 S N 0.755 116.523 115.700 0.113 0.000 2.584 162 S HA 0.322 4.792 4.470 -0.000 0.000 0.280 162 S C -1.497 173.178 174.600 0.124 0.000 1.162 162 S CA -0.674 57.587 58.200 0.101 0.000 0.951 162 S CB 0.853 64.105 63.200 0.088 0.000 1.108 162 S HN 0.216 nan 8.310 nan 0.000 0.464 163 V N 3.906 123.891 119.914 0.119 0.000 2.581 163 V HA 0.717 4.837 4.120 -0.000 0.000 0.303 163 V C 0.833 177.012 176.094 0.141 0.000 1.041 163 V CA -0.612 61.775 62.300 0.146 0.000 0.907 163 V CB 1.773 33.669 31.823 0.121 0.000 0.994 163 V HN 0.980 nan 8.190 nan 0.000 0.442 164 T N 0.276 114.927 114.554 0.162 0.000 2.902 164 T HA 0.502 4.852 4.350 -0.000 0.000 0.280 164 T C -0.044 174.771 174.700 0.193 0.000 0.992 164 T CA -0.685 61.497 62.100 0.138 0.000 1.015 164 T CB 1.409 70.337 68.868 0.101 0.000 1.044 164 T HN 0.573 nan 8.240 nan 0.000 0.520 165 E N 0.866 121.146 120.200 0.134 0.000 2.397 165 E HA 0.108 4.458 4.350 -0.000 0.000 0.254 165 E C 0.278 176.858 176.600 -0.032 0.000 1.231 165 E CA -0.283 56.195 56.400 0.131 0.000 0.954 165 E CB 0.309 30.062 29.700 0.087 0.000 1.024 165 E HN 0.664 nan 8.360 nan 0.000 0.481 166 Q N 1.515 121.197 119.800 -0.198 0.000 2.242 166 Q HA -0.042 4.298 4.340 -0.000 0.000 0.284 166 Q C 0.059 175.957 176.000 -0.169 0.000 1.130 166 Q CA 0.297 55.862 55.803 -0.397 0.000 0.940 166 Q CB 0.181 28.715 28.738 -0.340 0.000 1.146 166 Q HN 0.291 nan 8.270 nan 0.000 0.388 167 D N 1.454 121.759 120.400 -0.158 0.000 2.488 167 D HA -0.052 4.588 4.640 -0.000 0.000 0.238 167 D C 0.289 176.550 176.300 -0.065 0.000 1.138 167 D CA 0.175 54.129 54.000 -0.077 0.000 0.873 167 D CB 0.939 41.699 40.800 -0.068 0.000 1.183 167 D HN 0.507 nan 8.370 nan 0.000 0.458 168 S N 3.198 118.885 115.700 -0.022 0.000 2.515 168 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 168 S C 1.536 176.008 174.600 -0.213 0.000 0.987 168 S CA 0.375 58.565 58.200 -0.016 0.000 0.936 168 S CB 0.239 63.520 63.200 0.135 0.000 0.766 168 S HN 0.490 nan 8.310 nan 0.000 0.528 169 K N 2.516 122.821 120.400 -0.158 0.000 2.044 169 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 169 K C 0.800 177.303 176.600 -0.162 0.000 1.049 169 K CA 1.817 57.997 56.287 -0.178 0.000 0.945 169 K CB 0.030 32.468 32.500 -0.104 0.000 0.724 169 K HN 0.456 nan 8.250 nan 0.000 0.440 170 D N -2.648 117.678 120.400 -0.123 0.000 2.525 170 D HA 0.181 4.821 4.640 -0.000 0.000 0.231 170 D C -0.411 175.810 176.300 -0.132 0.000 1.216 170 D CA -0.065 53.867 54.000 -0.113 0.000 0.813 170 D CB 0.474 41.227 40.800 -0.078 0.000 1.108 170 D HN -0.003 nan 8.370 nan 0.000 0.524 171 S N -0.409 115.211 115.700 -0.134 0.000 3.672 171 S HA -0.155 4.315 4.470 -0.000 0.000 0.319 171 S C 0.368 174.827 174.600 -0.236 0.000 1.151 171 S CA 0.949 59.051 58.200 -0.164 0.000 0.911 171 S CB -2.113 60.998 63.200 -0.147 0.000 0.939 171 S HN 0.832 nan 8.310 nan 0.000 0.524 172 T N -1.144 113.280 114.554 -0.218 0.000 2.944 172 T HA 0.769 5.119 4.350 -0.000 0.000 0.284 172 T C -0.203 174.249 174.700 -0.414 0.000 1.010 172 T CA -0.629 61.340 62.100 -0.218 0.000 1.025 172 T CB 1.052 69.870 68.868 -0.082 0.000 1.079 172 T HN 0.142 nan 8.240 nan 0.000 0.516 173 Y N -0.233 119.868 120.300 -0.332 0.000 2.488 173 Y HA 0.659 5.209 4.550 -0.000 0.000 0.325 173 Y C 0.770 176.332 175.900 -0.563 0.000 1.204 173 Y CA -0.706 57.107 58.100 -0.478 0.000 1.229 173 Y CB 2.101 40.137 38.460 -0.707 0.000 1.274 173 Y HN 0.765 nan 8.280 nan 0.000 0.493 174 S N 1.507 117.199 115.700 -0.013 0.000 2.546 174 S HA 0.720 5.190 4.470 -0.000 0.000 0.274 174 S C -1.729 173.097 174.600 0.378 0.000 1.121 174 S CA -0.774 57.580 58.200 0.257 0.000 0.887 174 S CB 1.872 65.183 63.200 0.184 0.000 1.094 174 S HN 0.581 nan 8.310 nan 0.000 0.474 175 L N 1.876 123.395 121.223 0.494 0.000 2.424 175 L HA 0.897 5.237 4.340 -0.000 0.000 0.258 175 L C -1.083 175.933 176.870 0.245 0.000 0.995 175 L CA -0.285 54.760 54.840 0.342 0.000 0.821 175 L CB 2.120 44.406 42.059 0.378 0.000 1.383 175 L HN 0.752 nan 8.230 nan 0.000 0.410 176 S N 1.788 117.608 115.700 0.201 0.000 2.538 176 S HA 0.699 5.169 4.470 -0.000 0.000 0.288 176 S C -1.079 173.645 174.600 0.205 0.000 1.108 176 S CA -0.498 57.822 58.200 0.200 0.000 0.971 176 S CB 1.858 65.160 63.200 0.170 0.000 1.041 176 S HN 0.700 nan 8.310 nan 0.000 0.483 177 S N 2.103 117.965 115.700 0.270 0.000 2.519 177 S HA 0.734 5.204 4.470 -0.000 0.000 0.309 177 S C -0.970 173.902 174.600 0.453 0.000 1.100 177 S CA -0.396 58.022 58.200 0.362 0.000 1.059 177 S CB 1.199 64.647 63.200 0.414 0.000 1.008 177 S HN 0.841 nan 8.310 nan 0.000 0.478 178 T N 4.878 119.596 114.554 0.273 0.000 2.812 178 T HA 0.468 4.818 4.350 -0.000 0.000 0.282 178 T C -1.024 173.592 174.700 -0.140 0.000 0.990 178 T CA -0.437 61.718 62.100 0.091 0.000 0.960 178 T CB 1.132 70.029 68.868 0.048 0.000 0.948 178 T HN 0.473 nan 8.240 nan 0.000 0.438 179 L N 3.706 124.638 121.223 -0.485 0.000 2.282 179 L HA 0.688 5.028 4.340 -0.000 0.000 0.288 179 L C -0.425 176.215 176.870 -0.383 0.000 1.033 179 L CA 0.226 54.664 54.840 -0.669 0.000 0.807 179 L CB 1.289 42.515 42.059 -1.388 0.000 1.209 179 L HN 0.633 nan 8.230 nan 0.000 0.423 180 T N 6.349 120.757 114.554 -0.243 0.000 2.841 180 T HA 0.799 5.149 4.350 -0.000 0.000 0.285 180 T C -1.138 173.498 174.700 -0.107 0.000 0.991 180 T CA -0.361 61.642 62.100 -0.162 0.000 0.966 180 T CB 1.224 70.027 68.868 -0.109 0.000 0.962 180 T HN 0.437 nan 8.240 nan 0.000 0.438 181 L N 0.283 121.455 121.223 -0.085 0.000 2.568 181 L HA 0.759 5.099 4.340 -0.000 0.000 0.257 181 L C 0.394 177.260 176.870 -0.006 0.000 1.024 181 L CA -1.303 53.526 54.840 -0.019 0.000 0.854 181 L CB 0.562 42.642 42.059 0.036 0.000 1.460 181 L HN 0.606 nan 8.230 nan 0.000 0.409 182 S N -0.636 115.081 115.700 0.028 0.000 2.587 182 S HA 0.145 4.615 4.470 -0.000 0.000 0.260 182 S C 0.943 175.584 174.600 0.067 0.000 1.353 182 S CA 0.169 58.388 58.200 0.031 0.000 0.995 182 S CB 0.541 63.765 63.200 0.041 0.000 0.912 182 S HN 0.890 nan 8.310 nan 0.000 0.568 183 K N 0.640 121.073 120.400 0.056 0.000 2.026 183 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 183 K C 2.173 178.877 176.600 0.173 0.000 1.048 183 K CA 1.276 57.622 56.287 0.099 0.000 0.929 183 K CB -0.896 31.638 32.500 0.057 0.000 0.713 183 K HN 0.710 nan 8.250 nan 0.000 0.439 184 A N 2.152 125.040 122.820 0.114 0.000 1.834 184 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 184 A C 1.784 179.444 177.584 0.126 0.000 1.203 184 A CA 2.135 54.231 52.037 0.098 0.000 0.621 184 A CB -1.089 17.948 19.000 0.061 0.000 0.841 184 A HN 0.460 nan 8.150 nan 0.000 0.446 185 D N -1.822 118.658 120.400 0.133 0.000 2.254 185 D HA -0.208 4.432 4.640 -0.000 0.000 0.201 185 D C 1.535 178.010 176.300 0.291 0.000 0.998 185 D CA 1.799 55.907 54.000 0.178 0.000 0.885 185 D CB -0.370 40.529 40.800 0.165 0.000 0.915 185 D HN 0.641 nan 8.370 nan 0.000 0.460 186 Y N 1.914 122.307 120.300 0.156 0.000 2.130 186 Y HA -0.146 4.404 4.550 -0.000 0.000 0.287 186 Y C 2.080 178.140 175.900 0.266 0.000 1.124 186 Y CA 1.577 59.807 58.100 0.218 0.000 1.118 186 Y CB -0.184 38.327 38.460 0.085 0.000 0.994 186 Y HN -0.076 nan 8.280 nan 0.000 0.497 187 E N 0.440 120.676 120.200 0.060 0.000 2.160 187 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 187 E C 1.915 178.458 176.600 -0.094 0.000 0.991 187 E CA 1.476 57.837 56.400 -0.065 0.000 0.810 187 E CB -0.399 29.328 29.700 0.046 0.000 0.742 187 E HN 0.477 nan 8.360 nan 0.000 0.466 188 K N -0.002 120.346 120.400 -0.086 0.000 2.520 188 K HA -0.068 4.252 4.320 -0.000 0.000 0.197 188 K C 0.645 176.934 176.600 -0.518 0.000 1.043 188 K CA 0.784 56.913 56.287 -0.263 0.000 0.944 188 K CB 0.021 32.348 32.500 -0.287 0.000 0.770 188 K HN 0.207 nan 8.250 nan 0.000 0.480 189 H N -1.544 117.470 119.070 -0.094 0.000 2.894 189 H HA 0.276 4.832 4.556 0.000 0.000 0.368 189 H C 0.412 175.582 175.328 -0.263 0.000 1.181 189 H CA -0.685 55.253 56.048 -0.183 0.000 1.146 189 H CB 1.865 31.491 29.762 -0.227 0.000 1.839 189 H HN -0.223 nan 8.280 nan 0.000 0.557 190 K N 0.605 120.902 120.400 -0.172 0.000 2.344 190 K HA 0.181 4.501 4.320 -0.000 0.000 0.200 190 K C 0.283 176.711 176.600 -0.288 0.000 1.132 190 K CA 0.496 56.679 56.287 -0.173 0.000 0.935 190 K CB 0.831 33.279 32.500 -0.088 0.000 1.089 190 K HN 0.206 nan 8.250 nan 0.000 0.496 191 V N 2.185 121.852 119.914 -0.411 0.000 2.394 191 V HA 0.294 4.414 4.120 -0.000 0.000 0.282 191 V C -0.972 174.674 176.094 -0.746 0.000 1.031 191 V CA -0.811 61.227 62.300 -0.436 0.000 0.881 191 V CB 0.560 32.241 31.823 -0.237 0.000 0.982 191 V HN 0.068 nan 8.190 nan 0.000 0.451 192 Y N 2.882 122.888 120.300 -0.490 0.000 2.388 192 Y HA 0.730 5.280 4.550 -0.000 0.000 0.328 192 Y C 0.433 176.128 175.900 -0.340 0.000 0.963 192 Y CA -0.439 57.388 58.100 -0.455 0.000 1.240 192 Y CB 1.746 39.735 38.460 -0.785 0.000 1.118 192 Y HN 0.815 nan 8.280 nan 0.000 0.484 193 A N 1.980 124.801 122.820 0.000 0.000 2.337 193 A HA 0.663 4.982 4.320 -0.000 0.000 0.329 193 A C -1.045 176.467 177.584 -0.119 0.000 1.146 193 A CA -0.659 51.347 52.037 -0.051 0.000 0.800 193 A CB 0.899 19.849 19.000 -0.083 0.000 1.220 193 A HN 0.825 nan 8.150 nan 0.000 0.472 194 c N 2.616 121.033 118.600 -0.304 0.000 2.293 194 c HA 0.542 5.112 4.570 -0.000 0.000 0.323 194 c C -0.325 173.531 174.090 -0.390 0.000 1.240 194 c CA -0.519 55.428 56.329 -0.637 0.000 1.497 194 c CB -0.285 41.742 42.510 -0.806 0.000 2.171 194 c HN 0.848 nan 8.230 nan 0.000 0.465 195 E N 3.811 123.805 120.200 -0.343 0.000 2.167 195 E HA 0.437 4.787 4.350 -0.000 0.000 0.284 195 E C -1.027 175.441 176.600 -0.221 0.000 1.016 195 E CA -0.019 56.247 56.400 -0.224 0.000 0.817 195 E CB 1.815 31.422 29.700 -0.155 0.000 1.080 195 E HN 0.610 nan 8.360 nan 0.000 0.397 196 V N 3.339 123.140 119.914 -0.188 0.000 2.444 196 V HA 0.279 4.399 4.120 -0.000 0.000 0.294 196 V C 0.191 176.214 176.094 -0.119 0.000 1.022 196 V CA -0.703 61.492 62.300 -0.176 0.000 0.850 196 V CB 1.770 33.465 31.823 -0.214 0.000 0.992 196 V HN 0.680 nan 8.190 nan 0.000 0.426 197 T N 2.804 117.304 114.554 -0.089 0.000 2.815 197 T HA 0.642 4.992 4.350 -0.000 0.000 0.289 197 T C -1.048 173.655 174.700 0.004 0.000 1.000 197 T CA -0.421 61.651 62.100 -0.047 0.000 0.958 197 T CB 0.581 69.419 68.868 -0.051 0.000 0.944 197 T HN 0.866 nan 8.240 nan 0.000 0.442 198 H N 2.753 121.767 119.070 -0.094 0.000 2.759 198 H HA 0.324 4.880 4.556 -0.000 0.000 0.354 198 H C 1.198 176.508 175.328 -0.029 0.000 1.074 198 H CA -0.522 55.483 56.048 -0.070 0.000 1.226 198 H CB 2.269 31.970 29.762 -0.102 0.000 1.648 198 H HN 0.740 nan 8.280 nan 0.000 0.529 199 Q N 2.673 122.160 119.800 -0.521 0.000 2.458 199 Q HA -0.092 4.248 4.340 -0.000 0.000 0.215 199 Q C 0.702 176.604 176.000 -0.164 0.000 0.989 199 Q CA 1.791 57.404 55.803 -0.318 0.000 0.895 199 Q CB -0.046 28.499 28.738 -0.323 0.000 0.934 199 Q HN 0.728 nan 8.270 nan 0.000 0.475 200 G N 0.550 109.327 108.800 -0.038 0.000 3.189 200 G HA2 0.294 4.254 3.960 -0.000 0.000 0.225 200 G HA3 0.294 4.254 3.960 -0.000 0.000 0.225 200 G C -0.053 174.937 174.900 0.149 0.000 1.159 200 G CA -0.416 44.798 45.100 0.191 0.000 0.763 200 G HN 0.181 nan 8.290 nan 0.000 0.549 201 L N 0.917 122.197 121.223 0.094 0.000 2.346 201 L HA 0.269 4.609 4.340 -0.000 0.000 0.276 201 L C 1.779 178.655 176.870 0.010 0.000 1.006 201 L CA -0.658 54.210 54.840 0.047 0.000 0.817 201 L CB 2.103 44.184 42.059 0.036 0.000 1.272 201 L HN 0.165 nan 8.230 nan 0.000 0.421 202 S N 0.821 116.522 115.700 0.002 0.000 2.368 202 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 202 S C 0.756 175.347 174.600 -0.016 0.000 1.030 202 S CA 0.858 59.054 58.200 -0.007 0.000 0.999 202 S CB -0.099 63.097 63.200 -0.008 0.000 0.844 202 S HN 0.747 nan 8.310 nan 0.000 0.459 203 S N 0.371 116.059 115.700 -0.020 0.000 2.570 203 S HA 0.640 5.110 4.470 -0.000 0.000 0.270 203 S C -3.512 171.067 174.600 -0.035 0.000 1.149 203 S CA -1.542 56.641 58.200 -0.028 0.000 0.837 203 S CB 0.835 64.018 63.200 -0.028 0.000 1.124 203 S HN 0.069 nan 8.310 nan 0.000 0.465 204 P HA 0.168 nan 4.420 nan 0.000 0.261 204 P C -0.469 176.789 177.300 -0.070 0.000 1.183 204 P CA -0.205 62.860 63.100 -0.057 0.000 0.761 204 P CB 0.349 32.012 31.700 -0.060 0.000 0.785 205 V N 3.730 123.591 119.914 -0.087 0.000 2.439 205 V HA 0.498 4.618 4.120 -0.000 0.000 0.282 205 V C -0.387 175.632 176.094 -0.126 0.000 1.039 205 V CA 0.214 62.453 62.300 -0.103 0.000 0.913 205 V CB 1.335 33.087 31.823 -0.118 0.000 0.983 205 V HN 0.490 nan 8.190 nan 0.000 0.460 206 T N 5.965 120.450 114.554 -0.115 0.000 2.856 206 T HA 0.633 4.983 4.350 -0.000 0.000 0.283 206 T C -0.885 173.746 174.700 -0.114 0.000 1.008 206 T CA -0.562 61.463 62.100 -0.124 0.000 0.997 206 T CB 1.522 70.329 68.868 -0.101 0.000 0.992 206 T HN 0.742 nan 8.240 nan 0.000 0.454 207 K N 2.063 122.390 120.400 -0.122 0.000 2.613 207 K HA 0.613 4.933 4.320 -0.000 0.000 0.248 207 K C -0.626 175.957 176.600 -0.028 0.000 0.959 207 K CA -0.474 55.767 56.287 -0.076 0.000 0.855 207 K CB 1.358 33.797 32.500 -0.102 0.000 1.143 207 K HN 0.740 nan 8.250 nan 0.000 0.437 208 S N 1.361 117.072 115.700 0.018 0.000 2.851 208 S HA 0.892 5.362 4.470 -0.000 0.000 0.317 208 S C -0.750 173.953 174.600 0.172 0.000 1.144 208 S CA -0.828 57.379 58.200 0.012 0.000 0.862 208 S CB 1.031 64.188 63.200 -0.071 0.000 1.259 208 S HN 0.439 nan 8.310 nan 0.000 0.564 209 F N -1.918 118.111 119.950 0.132 0.000 2.877 209 F HA 0.675 5.202 4.527 -0.000 0.000 0.319 209 F C -1.758 174.123 175.800 0.135 0.000 1.174 209 F CA -1.034 57.044 58.000 0.130 0.000 0.903 209 F CB 0.714 39.811 39.000 0.162 0.000 1.357 209 F HN 0.577 nan 8.300 nan 0.000 0.472 210 N N 1.043 120.043 118.700 0.500 0.000 2.229 210 N HA 0.832 5.572 4.740 -0.000 0.000 0.298 210 N C -1.208 174.541 175.510 0.397 0.000 1.114 210 N CA -0.599 52.641 53.050 0.316 0.000 0.776 210 N CB 2.548 41.123 38.487 0.147 0.000 1.501 210 N HN 0.781 nan 8.380 nan 0.000 0.474 211 R N 0.000 120.676 120.500 0.293 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.239 56.100 0.231 0.000 0.921 211 R CB 0.000 30.459 30.300 0.265 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535