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 2ch2_1_A DATA FIRST_RESID 3 DATA SEQUENCE FTPPPASLRN PLIIPEKIMM GPGPSNCSKR VLTAMTNTVL SNFHAELFRT DATA SEQUENCE MDEVKDGLRY IFQTENRATM CVSGSAHAGM EAMLSNLLEE GDRVLIAVNG DATA SEQUENCE IWAERAVEMS ERYGADVRTI EGPPDRPFSL ETLARAIELH QPKCLFLTHG DATA SEQUENCE DSSSGLLQPL EGVGQICHQH DCLLIVDAVA SLCGVPFYMD KWEIDAVYTG DATA SEQUENCE AQXVLGAPPG ITPISISPKA LDVIRNRRTK SKVFYWDLLL LGNYWGCYDE DATA SEQUENCE PKRYHHTVAS NLIFALREAL AQIAEEGLEN QIKRRIECAQ ILYEGLGKMG DATA SEQUENCE LDIFVKDPRH RLPTVTGIMI PKGVDWWKVS QYAMNNFSLE VQGGLGPTFG DATA SEQUENCE KAWRVGIMGE CSTVQKIQFY LYGFKESLKA THPDYIF 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.801 175.800 0.002 0.000 0.967 3 F CA 0.000 58.001 58.000 0.002 0.000 1.383 3 F CB 0.000 39.001 39.000 0.002 0.000 1.145 4 T N 1.310 115.974 114.554 0.184 0.000 2.867 4 T HA 0.370 4.721 4.350 0.001 0.000 0.297 4 T C -1.990 172.766 174.700 0.094 0.000 0.989 4 T CA -1.140 61.023 62.100 0.104 0.000 1.159 4 T CB 0.498 69.407 68.868 0.068 0.000 0.928 4 T HN 0.134 nan 8.240 nan 0.000 0.538 5 P HA 0.138 nan 4.420 nan 0.000 0.266 5 P C -1.949 175.369 177.300 0.030 0.000 1.180 5 P CA -0.810 62.319 63.100 0.047 0.000 0.765 5 P CB -0.417 31.304 31.700 0.035 0.000 0.806 6 P HA 0.161 nan 4.420 nan 0.000 0.269 6 P C -2.360 174.943 177.300 0.006 0.000 1.209 6 P CA -0.899 62.202 63.100 0.001 0.000 0.776 6 P CB -0.586 31.109 31.700 -0.009 0.000 0.876 7 P HA 0.192 nan 4.420 nan 0.000 0.277 7 P C 0.333 177.637 177.300 0.006 0.000 1.240 7 P CA -0.422 62.683 63.100 0.008 0.000 0.798 7 P CB 0.881 32.586 31.700 0.008 0.000 0.979 8 A N 2.149 124.974 122.820 0.008 0.000 1.929 8 A HA -0.119 4.202 4.320 0.001 0.000 0.216 8 A C 2.175 179.763 177.584 0.008 0.000 1.176 8 A CA 1.642 53.683 52.037 0.008 0.000 0.628 8 A CB -1.508 17.497 19.000 0.008 0.000 0.816 8 A HN 0.660 nan 8.150 nan 0.000 0.444 9 S N 0.559 116.264 115.700 0.009 0.000 2.407 9 S HA -0.184 4.286 4.470 0.001 0.000 0.235 9 S C 1.602 176.208 174.600 0.009 0.000 1.036 9 S CA 1.681 59.887 58.200 0.010 0.000 1.013 9 S CB -0.815 62.392 63.200 0.012 0.000 0.820 9 S HN 0.462 nan 8.310 nan 0.000 0.476 10 L N 0.250 121.477 121.223 0.007 0.000 2.610 10 L HA 0.173 4.514 4.340 0.001 0.000 0.232 10 L C 2.819 179.692 176.870 0.005 0.000 1.149 10 L CA 0.421 55.264 54.840 0.006 0.000 0.872 10 L CB -0.316 41.745 42.059 0.002 0.000 0.992 10 L HN 0.276 nan 8.230 nan 0.000 0.447 11 R N -0.353 120.150 120.500 0.005 0.000 2.246 11 R HA 0.049 4.390 4.340 0.001 0.000 0.199 11 R C 0.204 176.507 176.300 0.006 0.000 0.984 11 R CA 0.003 56.105 56.100 0.005 0.000 1.015 11 R CB 0.191 30.493 30.300 0.004 0.000 0.930 11 R HN 0.380 nan 8.270 nan 0.000 0.475 12 N N 1.754 120.458 118.700 0.007 0.000 2.530 12 N HA 0.159 4.899 4.740 0.001 0.000 0.277 12 N C -2.345 173.170 175.510 0.009 0.000 1.168 12 N CA -1.118 51.937 53.050 0.008 0.000 0.979 12 N CB 0.286 38.778 38.487 0.010 0.000 1.141 12 N HN -0.092 nan 8.380 nan 0.000 0.459 13 P HA 0.082 nan 4.420 nan 0.000 0.270 13 P C -0.231 177.077 177.300 0.013 0.000 1.223 13 P CA -0.523 62.584 63.100 0.010 0.000 0.785 13 P CB 0.504 32.209 31.700 0.009 0.000 0.923 14 L N 3.082 124.314 121.223 0.014 0.000 2.313 14 L HA 0.327 4.668 4.340 0.001 0.000 0.282 14 L C -0.741 176.140 176.870 0.018 0.000 1.092 14 L CA 0.418 55.268 54.840 0.018 0.000 0.831 14 L CB -0.457 41.614 42.059 0.020 0.000 1.159 14 L HN 0.212 nan 8.230 nan 0.000 0.442 15 I N 6.844 127.425 120.570 0.019 0.000 2.439 15 I HA 0.343 4.513 4.170 0.001 0.000 0.283 15 I C -0.921 175.209 176.117 0.023 0.000 1.023 15 I CA -0.432 60.879 61.300 0.018 0.000 1.100 15 I CB 1.453 39.462 38.000 0.015 0.000 1.238 15 I HN 0.376 nan 8.210 nan 0.000 0.445 16 I N 7.808 128.393 120.570 0.024 0.000 2.382 16 I HA 0.382 4.552 4.170 0.001 0.000 0.285 16 I C -1.712 174.421 176.117 0.028 0.000 1.007 16 I CA -2.049 59.269 61.300 0.030 0.000 1.142 16 I CB 0.811 38.831 38.000 0.034 0.000 1.289 16 I HN 0.383 nan 8.210 nan 0.000 0.453 17 P HA 0.296 nan 4.420 nan 0.000 0.274 17 P C -0.332 176.987 177.300 0.032 0.000 1.237 17 P CA -0.400 62.716 63.100 0.026 0.000 0.793 17 P CB 1.284 32.998 31.700 0.024 0.000 0.977 18 E N 0.886 121.103 120.200 0.029 0.000 2.354 18 E HA 0.216 4.567 4.350 0.001 0.000 0.269 18 E C -0.198 176.430 176.600 0.047 0.000 1.036 18 E CA -0.146 56.274 56.400 0.034 0.000 0.876 18 E CB 0.676 30.390 29.700 0.024 0.000 1.009 18 E HN 0.274 nan 8.360 nan 0.000 0.416 19 K N 2.470 122.905 120.400 0.059 0.000 2.435 19 K HA 0.445 4.765 4.320 0.001 0.000 0.251 19 K C -0.779 175.879 176.600 0.097 0.000 0.954 19 K CA -0.816 55.521 56.287 0.082 0.000 0.820 19 K CB 1.780 34.332 32.500 0.087 0.000 1.292 19 K HN 0.397 nan 8.250 nan 0.000 0.436 20 I N 3.232 123.884 120.570 0.136 0.000 2.282 20 I HA 0.141 4.311 4.170 0.001 0.000 0.290 20 I C -0.139 176.084 176.117 0.176 0.000 1.090 20 I CA -0.234 61.163 61.300 0.161 0.000 1.231 20 I CB 0.454 38.593 38.000 0.232 0.000 1.434 20 I HN 0.331 nan 8.210 nan 0.000 0.487 21 M N 7.820 127.502 119.600 0.137 0.000 2.725 21 M HA 0.269 4.749 4.480 0.001 0.000 0.322 21 M C 0.116 176.495 176.300 0.132 0.000 1.393 21 M CA 0.515 55.895 55.300 0.133 0.000 1.452 21 M CB 0.087 32.749 32.600 0.102 0.000 1.242 21 M HN 0.605 nan 8.290 nan 0.000 0.487 22 M N 0.827 120.535 119.600 0.180 0.000 2.778 22 M HA 0.258 4.738 4.480 0.001 0.000 0.359 22 M C 0.936 177.310 176.300 0.124 0.000 1.216 22 M CA -0.279 55.104 55.300 0.139 0.000 0.935 22 M CB 0.599 33.319 32.600 0.201 0.000 1.330 22 M HN 0.579 nan 8.290 nan 0.000 0.516 23 G N 1.347 110.234 108.800 0.144 0.000 2.543 23 G HA2 0.352 4.312 3.960 0.001 0.000 0.290 23 G HA3 0.352 4.312 3.960 0.001 0.000 0.290 23 G C -2.349 172.603 174.900 0.088 0.000 1.310 23 G CA -0.855 44.329 45.100 0.140 0.000 1.025 23 G HN 0.115 nan 8.290 nan 0.000 0.502 24 P HA 0.280 nan 4.420 nan 0.000 0.228 24 P C 0.237 177.589 177.300 0.086 0.000 1.764 24 P CA 0.451 63.597 63.100 0.076 0.000 0.929 24 P CB 0.077 31.834 31.700 0.095 0.000 1.675 25 G N 1.197 110.049 108.800 0.086 0.000 2.627 25 G HA2 0.042 4.002 3.960 0.001 0.000 0.680 25 G HA3 0.042 4.002 3.960 0.001 0.000 0.680 25 G C -3.321 171.642 174.900 0.105 0.000 1.341 25 G CA -0.986 44.163 45.100 0.081 0.000 0.835 25 G HN 0.026 nan 8.290 nan 0.000 0.643 26 P HA 0.561 nan 4.420 nan 0.000 0.276 26 P C 0.368 177.709 177.300 0.067 0.000 1.252 26 P CA -0.159 62.984 63.100 0.072 0.000 0.802 26 P CB 1.385 33.129 31.700 0.073 0.000 1.035 27 S N 0.275 116.006 115.700 0.050 0.000 2.745 27 S HA 0.356 4.826 4.470 0.001 0.000 0.292 27 S C -0.002 174.626 174.600 0.047 0.000 1.133 27 S CA -0.896 57.332 58.200 0.046 0.000 0.998 27 S CB 0.080 63.296 63.200 0.027 0.000 1.087 27 S HN 0.384 nan 8.310 nan 0.000 0.551 28 N N -0.098 118.630 118.700 0.046 0.000 2.475 28 N HA 0.293 5.033 4.740 0.001 0.000 0.267 28 N C -0.787 174.742 175.510 0.031 0.000 1.169 28 N CA -0.208 52.867 53.050 0.042 0.000 0.947 28 N CB 0.208 38.720 38.487 0.042 0.000 1.061 28 N HN 0.515 nan 8.380 nan 0.000 0.466 29 C N 1.907 121.227 119.300 0.032 0.000 2.463 29 C HA 0.319 4.780 4.460 0.001 0.000 0.380 29 C C 1.143 176.148 174.990 0.024 0.000 1.264 29 C CA -0.975 58.060 59.018 0.028 0.000 2.161 29 C CB -0.018 27.742 27.740 0.034 0.000 2.515 29 C HN 0.800 nan 8.230 nan 0.000 0.565 30 S N 3.013 118.725 115.700 0.020 0.000 2.576 30 S HA 0.039 4.509 4.470 0.001 0.000 0.272 30 S C 1.259 175.870 174.600 0.018 0.000 1.352 30 S CA -0.170 58.039 58.200 0.016 0.000 1.021 30 S CB 0.502 63.709 63.200 0.012 0.000 0.887 30 S HN 0.895 nan 8.310 nan 0.000 0.542 31 K N 1.562 121.971 120.400 0.014 0.000 2.113 31 K HA -0.238 4.083 4.320 0.001 0.000 0.208 31 K C 2.232 178.842 176.600 0.016 0.000 1.047 31 K CA 1.638 57.934 56.287 0.014 0.000 0.928 31 K CB -0.323 32.181 32.500 0.008 0.000 0.716 31 K HN 0.799 nan 8.250 nan 0.000 0.446 32 R N 0.596 121.104 120.500 0.014 0.000 2.073 32 R HA -0.098 4.243 4.340 0.001 0.000 0.234 32 R C 2.220 178.535 176.300 0.026 0.000 1.134 32 R CA 1.461 57.569 56.100 0.014 0.000 0.952 32 R CB -0.226 30.079 30.300 0.010 0.000 0.850 32 R HN 0.089 nan 8.270 nan 0.000 0.433 33 V N 1.576 121.508 119.914 0.031 0.000 2.261 33 V HA -0.253 3.867 4.120 0.001 0.000 0.246 33 V C 2.471 178.597 176.094 0.053 0.000 1.047 33 V CA 1.792 64.119 62.300 0.044 0.000 1.015 33 V CB -0.408 31.438 31.823 0.038 0.000 0.642 33 V HN 0.335 nan 8.190 nan 0.000 0.446 34 L N 0.470 121.719 121.223 0.044 0.000 2.012 34 L HA -0.214 4.126 4.340 0.001 0.000 0.210 34 L C 2.795 179.695 176.870 0.050 0.000 1.073 34 L CA 2.318 57.187 54.840 0.047 0.000 0.748 34 L CB -1.097 40.985 42.059 0.038 0.000 0.891 34 L HN 0.609 nan 8.230 nan 0.000 0.431 35 T N -2.784 111.793 114.554 0.038 0.000 2.995 35 T HA -0.047 4.303 4.350 0.001 0.000 0.269 35 T C 1.879 176.603 174.700 0.040 0.000 1.091 35 T CA 0.733 62.853 62.100 0.033 0.000 1.128 35 T CB -0.266 68.611 68.868 0.016 0.000 0.891 35 T HN 0.303 nan 8.240 nan 0.000 0.492 36 A N 1.547 124.398 122.820 0.052 0.000 2.084 36 A HA 0.044 4.364 4.320 0.001 0.000 0.221 36 A C 2.413 180.093 177.584 0.160 0.000 1.161 36 A CA 1.594 53.675 52.037 0.073 0.000 0.653 36 A CB -0.880 18.184 19.000 0.107 0.000 0.802 36 A HN 0.605 nan 8.150 nan 0.000 0.457 37 M N -0.357 119.334 119.600 0.151 0.000 2.394 37 M HA -0.082 4.399 4.480 0.001 0.000 0.264 37 M C 1.898 178.300 176.300 0.171 0.000 1.073 37 M CA 1.564 56.977 55.300 0.188 0.000 1.111 37 M CB -0.294 32.378 32.600 0.120 0.000 1.401 37 M HN 0.635 nan 8.290 nan 0.000 0.448 38 T N -2.020 112.597 114.554 0.104 0.000 3.252 38 T HA 0.105 4.456 4.350 0.001 0.000 0.250 38 T C 0.595 175.329 174.700 0.057 0.000 1.123 38 T CA -0.239 61.905 62.100 0.074 0.000 1.006 38 T CB -0.455 68.437 68.868 0.040 0.000 0.992 38 T HN 0.181 nan 8.240 nan 0.000 0.547 39 N N 2.293 121.028 118.700 0.058 0.000 2.399 39 N HA 0.125 4.865 4.740 0.001 0.000 0.250 39 N C -0.153 175.409 175.510 0.087 0.000 1.272 39 N CA 0.118 53.138 53.050 -0.050 0.000 0.928 39 N CB 0.784 39.025 38.487 -0.410 0.000 1.158 39 N HN 0.289 nan 8.380 nan 0.000 0.463 40 T N 0.623 115.198 114.554 0.034 0.000 2.908 40 T HA 0.053 4.403 4.350 0.001 0.000 0.301 40 T C 0.587 175.435 174.700 0.247 0.000 1.019 40 T CA -0.393 61.769 62.100 0.103 0.000 1.152 40 T CB 0.182 69.078 68.868 0.046 0.000 0.966 40 T HN 0.112 nan 8.240 nan 0.000 0.540 41 V N 5.453 125.486 119.914 0.199 0.000 2.540 41 V HA 0.106 4.226 4.120 0.001 0.000 0.297 41 V C 0.571 176.770 176.094 0.175 0.000 1.024 41 V CA 0.065 62.470 62.300 0.175 0.000 1.105 41 V CB -0.432 31.449 31.823 0.096 0.000 0.938 41 V HN 0.643 nan 8.190 nan 0.000 0.482 42 L N 3.765 125.098 121.223 0.183 0.000 2.334 42 L HA 0.521 4.861 4.340 0.001 0.000 0.270 42 L C 0.641 177.539 176.870 0.046 0.000 1.018 42 L CA -0.324 54.663 54.840 0.245 0.000 0.811 42 L CB 1.842 44.081 42.059 0.300 0.000 1.271 42 L HN 0.697 nan 8.230 nan 0.000 0.443 43 S N 0.450 116.057 115.700 -0.155 0.000 2.585 43 S HA 0.055 4.525 4.470 0.001 0.000 0.273 43 S C 0.935 175.327 174.600 -0.345 0.000 1.339 43 S CA -0.253 57.703 58.200 -0.407 0.000 1.028 43 S CB 0.407 63.104 63.200 -0.839 0.000 0.906 43 S HN 0.688 nan 8.310 nan 0.000 0.528 44 N N 1.693 120.271 118.700 -0.203 0.000 2.348 44 N HA -0.047 4.693 4.740 0.001 0.000 0.185 44 N C 0.329 175.535 175.510 -0.507 0.000 1.019 44 N CA 1.333 54.260 53.050 -0.207 0.000 0.880 44 N CB -0.218 38.222 38.487 -0.077 0.000 0.965 44 N HN 0.618 nan 8.380 nan 0.000 0.437 45 F N -0.217 119.543 119.950 -0.317 0.000 2.653 45 F HA 0.188 4.716 4.527 0.002 0.000 0.304 45 F C 0.377 175.982 175.800 -0.324 0.000 1.092 45 F CA -0.470 57.343 58.000 -0.311 0.000 1.279 45 F CB 0.035 39.058 39.000 0.039 0.000 1.044 45 F HN -0.016 nan 8.300 nan 0.000 0.564 46 H N 0.395 119.328 119.070 -0.229 0.000 2.964 46 H HA 0.139 4.696 4.556 0.001 0.000 0.328 46 H C 1.481 176.678 175.328 -0.218 0.000 1.030 46 H CA 0.143 56.101 56.048 -0.150 0.000 1.445 46 H CB 0.848 30.547 29.762 -0.104 0.000 1.449 46 H HN 0.260 nan 8.280 nan 0.000 0.581 47 A N 4.287 127.180 122.820 0.121 0.000 1.958 47 A HA -0.255 4.066 4.320 0.001 0.000 0.221 47 A C 1.955 179.584 177.584 0.074 0.000 1.178 47 A CA 2.047 54.167 52.037 0.139 0.000 0.642 47 A CB -0.257 18.816 19.000 0.123 0.000 0.816 47 A HN 0.864 nan 8.150 nan 0.000 0.453 48 E N -0.766 119.453 120.200 0.031 0.000 2.230 48 E HA -0.051 4.299 4.350 0.001 0.000 0.192 48 E C 1.888 178.514 176.600 0.042 0.000 0.987 48 E CA 0.801 57.216 56.400 0.026 0.000 0.841 48 E CB -0.358 29.337 29.700 -0.009 0.000 0.783 48 E HN 0.498 nan 8.360 nan 0.000 0.481 49 L N 0.975 122.191 121.223 -0.011 0.000 1.994 49 L HA -0.107 4.234 4.340 0.001 0.000 0.208 49 L C 2.208 178.988 176.870 -0.149 0.000 1.071 49 L CA 1.677 56.459 54.840 -0.096 0.000 0.745 49 L CB -0.615 41.293 42.059 -0.252 0.000 0.892 49 L HN 0.019 nan 8.230 nan 0.000 0.431 50 F N -0.389 119.470 119.950 -0.153 0.000 2.126 50 F HA -0.277 4.250 4.527 0.000 0.000 0.299 50 F C 2.791 178.506 175.800 -0.142 0.000 1.096 50 F CA 1.275 59.137 58.000 -0.230 0.000 1.255 50 F CB -0.357 38.526 39.000 -0.195 0.000 0.997 50 F HN 0.108 nan 8.300 nan 0.000 0.479 51 R N 0.352 120.924 120.500 0.120 0.000 2.083 51 R HA -0.160 4.180 4.340 0.001 0.000 0.237 51 R C 1.992 178.323 176.300 0.052 0.000 1.137 51 R CA 2.103 58.243 56.100 0.068 0.000 0.951 51 R CB -0.525 29.807 30.300 0.054 0.000 0.851 51 R HN 0.165 nan 8.270 nan 0.000 0.434 52 T N 0.842 115.431 114.554 0.058 0.000 2.812 52 T HA -0.084 4.266 4.350 0.001 0.000 0.264 52 T C 1.815 176.551 174.700 0.059 0.000 1.042 52 T CA 1.424 63.574 62.100 0.083 0.000 1.140 52 T CB -0.090 68.880 68.868 0.171 0.000 0.870 52 T HN 0.234 nan 8.240 nan 0.000 0.445 53 M N 1.112 120.695 119.600 -0.028 0.000 2.202 53 M HA -0.137 4.343 4.480 0.001 0.000 0.262 53 M C 1.739 178.080 176.300 0.068 0.000 1.063 53 M CA 1.331 56.571 55.300 -0.099 0.000 1.097 53 M CB -0.326 31.989 32.600 -0.475 0.000 1.382 53 M HN 0.104 nan 8.290 nan 0.000 0.413 54 D N 0.038 120.463 120.400 0.041 0.000 2.137 54 D HA -0.099 4.541 4.640 0.001 0.000 0.202 54 D C 1.832 178.177 176.300 0.075 0.000 0.970 54 D CA 1.091 55.126 54.000 0.059 0.000 0.837 54 D CB -0.259 40.553 40.800 0.022 0.000 0.981 54 D HN 0.420 nan 8.370 nan 0.000 0.475 55 E N 0.453 120.692 120.200 0.065 0.000 2.097 55 E HA -0.142 4.208 4.350 0.001 0.000 0.196 55 E C 2.231 178.880 176.600 0.082 0.000 1.000 55 E CA 0.737 57.173 56.400 0.059 0.000 0.804 55 E CB 0.030 29.762 29.700 0.052 0.000 0.740 55 E HN 0.083 nan 8.360 nan 0.000 0.454 56 V N 1.645 121.633 119.914 0.124 0.000 2.295 56 V HA -0.281 3.840 4.120 0.001 0.000 0.246 56 V C 2.179 178.357 176.094 0.139 0.000 1.049 56 V CA 1.826 64.218 62.300 0.153 0.000 1.024 56 V CB -0.407 31.567 31.823 0.251 0.000 0.648 56 V HN 0.214 nan 8.190 nan 0.000 0.447 57 K N -0.254 120.255 120.400 0.181 0.000 2.063 57 K HA -0.213 4.107 4.320 0.001 0.000 0.208 57 K C 1.906 178.561 176.600 0.091 0.000 1.048 57 K CA 1.770 58.137 56.287 0.133 0.000 0.928 57 K CB -0.395 32.195 32.500 0.150 0.000 0.713 57 K HN 0.497 nan 8.250 nan 0.000 0.442 58 D N 0.182 120.629 120.400 0.078 0.000 2.097 58 D HA -0.121 4.519 4.640 0.001 0.000 0.195 58 D C 2.022 178.367 176.300 0.074 0.000 0.989 58 D CA 1.454 55.492 54.000 0.063 0.000 0.827 58 D CB -0.591 40.231 40.800 0.037 0.000 0.966 58 D HN 0.349 nan 8.370 nan 0.000 0.456 59 G N 0.793 109.630 108.800 0.063 0.000 2.442 59 G HA2 -0.219 3.741 3.960 0.001 0.000 0.219 59 G HA3 -0.219 3.741 3.960 0.001 0.000 0.219 59 G C 1.584 176.502 174.900 0.031 0.000 1.141 59 G CA 0.378 45.520 45.100 0.070 0.000 0.763 59 G HN 0.137 nan 8.290 nan 0.000 0.554 60 L N 0.450 121.665 121.223 -0.014 0.000 2.017 60 L HA 0.044 4.385 4.340 0.001 0.000 0.208 60 L C 2.940 179.808 176.870 -0.004 0.000 1.073 60 L CA 1.360 56.127 54.840 -0.122 0.000 0.745 60 L CB -1.039 41.010 42.059 -0.017 0.000 0.894 60 L HN 0.188 nan 8.230 nan 0.000 0.432 61 R N -2.079 118.490 120.500 0.114 0.000 2.105 61 R HA -0.251 4.090 4.340 0.001 0.000 0.239 61 R C 2.241 178.631 176.300 0.151 0.000 1.135 61 R CA 1.617 57.810 56.100 0.156 0.000 0.967 61 R CB -0.579 29.798 30.300 0.128 0.000 0.861 61 R HN 0.295 nan 8.270 nan 0.000 0.442 62 Y N 1.969 122.264 120.300 -0.009 0.000 2.114 62 Y HA -0.198 4.353 4.550 0.001 0.000 0.284 62 Y C 2.051 177.912 175.900 -0.063 0.000 1.143 62 Y CA 1.716 59.800 58.100 -0.027 0.000 1.135 62 Y CB -0.343 38.095 38.460 -0.037 0.000 0.980 62 Y HN 0.052 nan 8.280 nan 0.000 0.499 63 I N -3.078 117.341 120.570 -0.251 0.000 2.353 63 I HA -0.186 3.984 4.170 0.001 0.000 0.248 63 I C 1.886 177.805 176.117 -0.331 0.000 1.119 63 I CA 1.515 62.552 61.300 -0.439 0.000 1.417 63 I CB -0.998 36.738 38.000 -0.439 0.000 1.078 63 I HN 0.091 nan 8.210 nan 0.000 0.421 64 F N 1.121 120.983 119.950 -0.147 0.000 2.407 64 F HA 0.032 4.559 4.527 0.001 0.000 0.299 64 F C 0.801 176.619 175.800 0.031 0.000 1.097 64 F CA 0.097 58.053 58.000 -0.074 0.000 1.422 64 F CB 0.063 39.039 39.000 -0.040 0.000 1.067 64 F HN 0.146 nan 8.300 nan 0.000 0.539 65 Q N 1.234 121.102 119.800 0.113 0.000 2.459 65 Q HA -0.204 4.136 4.340 0.001 0.000 0.322 65 Q C -0.102 175.958 176.000 0.100 0.000 1.427 65 Q CA 1.103 56.945 55.803 0.065 0.000 0.861 65 Q CB -1.938 26.793 28.738 -0.011 0.000 1.137 65 Q HN 0.390 nan 8.270 nan 0.000 0.394 66 T N -2.161 112.468 114.554 0.125 0.000 2.883 66 T HA 0.499 4.850 4.350 0.001 0.000 0.296 66 T C 0.266 175.016 174.700 0.084 0.000 1.117 66 T CA -0.393 61.763 62.100 0.093 0.000 1.006 66 T CB 1.506 70.430 68.868 0.093 0.000 1.191 66 T HN 0.233 nan 8.240 nan 0.000 0.508 67 E N 0.886 121.121 120.200 0.058 0.000 2.538 67 E HA 0.220 4.571 4.350 0.001 0.000 0.207 67 E C -0.273 176.353 176.600 0.042 0.000 1.002 67 E CA -0.414 56.016 56.400 0.051 0.000 0.952 67 E CB 0.292 30.015 29.700 0.038 0.000 1.031 67 E HN 0.432 nan 8.360 nan 0.000 0.476 68 N N 1.692 120.416 118.700 0.040 0.000 2.294 68 N HA -0.065 4.675 4.740 0.001 0.000 0.263 68 N C 0.803 176.330 175.510 0.029 0.000 1.281 68 N CA 0.480 53.547 53.050 0.029 0.000 0.846 68 N CB 0.579 39.072 38.487 0.011 0.000 1.061 68 N HN 0.196 nan 8.380 nan 0.000 0.478 69 R N 1.649 122.167 120.500 0.029 0.000 2.115 69 R HA 0.021 4.362 4.340 0.001 0.000 0.226 69 R C 0.561 176.853 176.300 -0.013 0.000 1.100 69 R CA 0.834 56.945 56.100 0.018 0.000 0.980 69 R CB 0.105 30.427 30.300 0.036 0.000 0.875 69 R HN 0.530 nan 8.270 nan 0.000 0.445 70 A N 1.758 124.586 122.820 0.012 0.000 3.077 70 A HA 0.147 4.467 4.320 0.001 0.000 0.255 70 A C -0.517 177.036 177.584 -0.051 0.000 1.728 70 A CA 0.130 52.157 52.037 -0.017 0.000 1.383 70 A CB -0.140 18.918 19.000 0.096 0.000 1.097 70 A HN -0.014 nan 8.150 nan 0.000 0.634 71 T N 2.923 117.442 114.554 -0.058 0.000 2.792 71 T HA 0.694 5.044 4.350 0.001 0.000 0.280 71 T C -0.016 174.598 174.700 -0.144 0.000 0.990 71 T CA -0.233 61.837 62.100 -0.050 0.000 0.960 71 T CB 1.031 69.927 68.868 0.046 0.000 0.939 71 T HN 0.775 nan 8.240 nan 0.000 0.439 72 M N 0.536 119.961 119.600 -0.292 0.000 3.767 72 M HA 0.723 5.203 4.480 0.001 0.000 0.327 72 M C -1.844 173.933 176.300 -0.872 0.000 1.529 72 M CA -0.915 53.914 55.300 -0.785 0.000 0.871 72 M CB 1.169 33.265 32.600 -0.839 0.000 2.008 72 M HN 0.471 nan 8.290 nan 0.000 0.485 73 C N 1.420 119.886 119.300 -1.390 0.000 2.498 73 C HA 0.794 5.255 4.460 0.001 0.000 0.316 73 C C -0.003 174.786 174.990 -0.335 0.000 1.209 73 C CA -0.582 58.064 59.018 -0.621 0.000 1.518 73 C CB 1.773 29.293 27.740 -0.367 0.000 2.147 73 C HN 0.542 nan 8.230 nan 0.000 0.483 74 V N 2.948 122.782 119.914 -0.135 0.000 2.649 74 V HA 0.225 4.345 4.120 0.001 0.000 0.292 74 V C 0.537 176.687 176.094 0.094 0.000 1.055 74 V CA 0.119 62.414 62.300 -0.009 0.000 1.023 74 V CB 1.584 33.382 31.823 -0.043 0.000 0.992 74 V HN 0.969 nan 8.190 nan 0.000 0.480 75 S N 3.459 119.238 115.700 0.132 0.000 3.483 75 S HA 0.639 5.109 4.470 0.001 0.000 0.274 75 S C 0.470 175.243 174.600 0.288 0.000 1.289 75 S CA 0.131 58.458 58.200 0.213 0.000 0.938 75 S CB 0.060 63.417 63.200 0.260 0.000 1.453 75 S HN 1.224 nan 8.310 nan 0.000 0.494 76 G N 1.132 110.064 108.800 0.220 0.000 2.342 76 G HA2 0.479 4.439 3.960 0.001 0.000 0.297 76 G HA3 0.479 4.439 3.960 0.001 0.000 0.297 76 G C -0.586 174.392 174.900 0.130 0.000 1.313 76 G CA -0.512 44.717 45.100 0.215 0.000 0.830 76 G HN 0.514 nan 8.290 nan 0.000 0.506 77 S N -0.628 115.144 115.700 0.119 0.000 2.652 77 S HA 0.608 5.078 4.470 0.001 0.000 0.267 77 S C 1.989 176.633 174.600 0.074 0.000 1.201 77 S CA 0.839 59.099 58.200 0.100 0.000 0.996 77 S CB 1.167 64.437 63.200 0.117 0.000 1.054 77 S HN 2.053 nan 8.310 nan 0.000 0.561 78 A N 0.092 122.954 122.820 0.071 0.000 1.940 78 A HA -0.101 4.219 4.320 0.001 0.000 0.219 78 A C 1.934 179.478 177.584 -0.068 0.000 1.176 78 A CA 2.042 54.098 52.037 0.033 0.000 0.631 78 A CB -1.761 17.260 19.000 0.036 0.000 0.814 78 A HN 0.980 nan 8.150 nan 0.000 0.446 79 H N -0.317 118.716 119.070 -0.061 0.000 2.394 79 H HA -0.122 4.435 4.556 0.001 0.000 0.297 79 H C 2.329 177.504 175.328 -0.255 0.000 1.113 79 H CA 1.919 57.915 56.048 -0.087 0.000 1.277 79 H CB -0.124 29.642 29.762 0.007 0.000 1.370 79 H HN 0.544 nan 8.280 nan 0.000 0.506 80 A N -0.141 122.598 122.820 -0.135 0.000 2.014 80 A HA -0.002 4.318 4.320 0.001 0.000 0.218 80 A C 2.677 179.883 177.584 -0.630 0.000 1.163 80 A CA 1.190 52.986 52.037 -0.401 0.000 0.652 80 A CB -0.848 18.098 19.000 -0.090 0.000 0.808 80 A HN 0.507 nan 8.150 nan 0.000 0.449 81 G N -0.585 107.903 108.800 -0.520 0.000 2.402 81 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 81 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 81 G C 1.623 175.916 174.900 -1.012 0.000 1.162 81 G CA 1.110 45.792 45.100 -0.698 0.000 0.777 81 G HN 0.464 nan 8.290 nan 0.000 0.539 82 M N 0.155 119.093 119.600 -1.102 0.000 2.086 82 M HA -0.051 4.430 4.480 0.001 0.000 0.261 82 M C 2.518 178.576 176.300 -0.403 0.000 1.067 82 M CA 1.456 56.343 55.300 -0.689 0.000 1.116 82 M CB -0.128 32.266 32.600 -0.345 0.000 1.348 82 M HN 0.131 nan 8.290 nan 0.000 0.407 83 E N 0.431 120.356 120.200 -0.457 0.000 2.085 83 E HA -0.210 4.141 4.350 0.001 0.000 0.194 83 E C 1.985 178.252 176.600 -0.554 0.000 0.994 83 E CA 1.621 57.800 56.400 -0.369 0.000 0.801 83 E CB -0.441 28.852 29.700 -0.678 0.000 0.743 83 E HN 0.657 nan 8.360 nan 0.000 0.453 84 A N 1.331 123.601 122.820 -0.917 0.000 1.877 84 A HA -0.184 4.136 4.320 0.001 0.000 0.216 84 A C 2.191 179.593 177.584 -0.304 0.000 1.186 84 A CA 1.636 53.234 52.037 -0.731 0.000 0.620 84 A CB -0.366 18.274 19.000 -0.599 0.000 0.822 84 A HN 0.105 nan 8.150 nan 0.000 0.443 85 M N -0.178 119.268 119.600 -0.257 0.000 2.082 85 M HA -0.120 4.360 4.480 0.001 0.000 0.258 85 M C 2.151 178.407 176.300 -0.072 0.000 1.069 85 M CA 1.417 56.655 55.300 -0.102 0.000 1.102 85 M CB -1.650 30.949 32.600 -0.002 0.000 1.336 85 M HN 0.393 nan 8.290 nan 0.000 0.404 86 L N -0.438 120.738 121.223 -0.079 0.000 2.056 86 L HA -0.171 4.169 4.340 0.001 0.000 0.207 86 L C 2.603 179.337 176.870 -0.228 0.000 1.078 86 L CA 1.465 56.278 54.840 -0.045 0.000 0.749 86 L CB -0.891 41.224 42.059 0.094 0.000 0.901 86 L HN 0.414 nan 8.230 nan 0.000 0.433 87 S N -0.955 114.483 115.700 -0.436 0.000 2.428 87 S HA -0.095 4.376 4.470 0.001 0.000 0.230 87 S C 1.690 176.156 174.600 -0.222 0.000 1.014 87 S CA 0.772 58.593 58.200 -0.632 0.000 0.957 87 S CB -0.371 62.449 63.200 -0.632 0.000 0.784 87 S HN 0.423 nan 8.310 nan 0.000 0.499 88 N N 1.309 119.942 118.700 -0.112 0.000 2.290 88 N HA 0.176 4.917 4.740 0.001 0.000 0.179 88 N C 1.482 176.966 175.510 -0.043 0.000 1.016 88 N CA 1.079 54.101 53.050 -0.047 0.000 0.871 88 N CB -0.127 38.350 38.487 -0.018 0.000 0.987 88 N HN 0.423 nan 8.380 nan 0.000 0.431 89 L N 0.777 121.974 121.223 -0.043 0.000 2.567 89 L HA 0.240 4.581 4.340 0.001 0.000 0.225 89 L C 0.130 176.994 176.870 -0.009 0.000 1.119 89 L CA 0.214 55.046 54.840 -0.014 0.000 0.871 89 L CB 0.146 42.209 42.059 0.007 0.000 1.036 89 L HN -0.042 nan 8.230 nan 0.000 0.459 90 L N -0.285 120.920 121.223 -0.030 0.000 2.365 90 L HA 0.434 4.774 4.340 0.001 0.000 0.273 90 L C -0.380 176.485 176.870 -0.008 0.000 1.000 90 L CA -0.496 54.341 54.840 -0.006 0.000 0.819 90 L CB 2.224 44.292 42.059 0.016 0.000 1.284 90 L HN -0.008 nan 8.230 nan 0.000 0.418 91 E N 0.960 121.169 120.200 0.014 0.000 2.249 91 E HA 0.314 4.665 4.350 0.001 0.000 0.263 91 E C -1.065 175.558 176.600 0.038 0.000 0.950 91 E CA -1.040 55.373 56.400 0.022 0.000 0.827 91 E CB 1.874 31.586 29.700 0.019 0.000 1.220 91 E HN 0.425 nan 8.360 nan 0.000 0.411 92 E N -0.131 120.096 120.200 0.045 0.000 2.652 92 E HA 0.006 4.356 4.350 0.001 0.000 0.255 92 E C 0.790 177.414 176.600 0.040 0.000 0.952 92 E CA 1.807 58.237 56.400 0.050 0.000 0.947 92 E CB 0.017 29.745 29.700 0.047 0.000 0.912 92 E HN 0.761 nan 8.360 nan 0.000 0.489 93 G N 3.624 112.449 108.800 0.041 0.000 2.225 93 G HA2 -0.269 3.691 3.960 0.001 0.000 0.254 93 G HA3 -0.269 3.691 3.960 0.001 0.000 0.254 93 G C -0.134 174.787 174.900 0.034 0.000 0.988 93 G CA 0.092 45.213 45.100 0.035 0.000 0.625 93 G HN 0.623 nan 8.290 nan 0.000 0.527 94 D N 0.880 121.301 120.400 0.036 0.000 2.423 94 D HA 0.349 4.990 4.640 0.001 0.000 0.238 94 D C 1.047 177.368 176.300 0.035 0.000 1.142 94 D CA 0.229 54.249 54.000 0.034 0.000 0.884 94 D CB 0.395 41.215 40.800 0.033 0.000 1.199 94 D HN 0.381 nan 8.370 nan 0.000 0.438 95 R N 0.844 121.366 120.500 0.036 0.000 2.221 95 R HA 0.419 4.759 4.340 0.001 0.000 0.327 95 R C -0.606 175.709 176.300 0.024 0.000 1.033 95 R CA -0.606 55.514 56.100 0.032 0.000 0.887 95 R CB 1.454 31.783 30.300 0.049 0.000 1.057 95 R HN 0.141 nan 8.270 nan 0.000 0.455 96 V N 5.887 125.805 119.914 0.006 0.000 2.448 96 V HA 0.320 4.441 4.120 0.001 0.000 0.295 96 V C -1.135 174.932 176.094 -0.044 0.000 1.025 96 V CA -1.038 61.264 62.300 0.002 0.000 0.859 96 V CB 1.730 33.566 31.823 0.021 0.000 0.988 96 V HN 0.524 nan 8.190 nan 0.000 0.431 97 L N 8.342 129.537 121.223 -0.047 0.000 2.257 97 L HA 0.626 4.967 4.340 0.001 0.000 0.290 97 L C -0.522 176.319 176.870 -0.049 0.000 1.044 97 L CA 0.372 55.148 54.840 -0.106 0.000 0.810 97 L CB 0.885 42.877 42.059 -0.111 0.000 1.193 97 L HN 0.597 nan 8.230 nan 0.000 0.425 98 I N 5.370 125.896 120.570 -0.073 0.000 2.389 98 I HA 0.494 4.665 4.170 0.001 0.000 0.288 98 I C 0.115 176.171 176.117 -0.102 0.000 0.999 98 I CA -0.713 60.579 61.300 -0.014 0.000 1.129 98 I CB 1.795 39.778 38.000 -0.028 0.000 1.288 98 I HN 0.745 nan 8.210 nan 0.000 0.444 99 A N 6.986 129.702 122.820 -0.174 0.000 2.350 99 A HA 0.552 4.873 4.320 0.001 0.000 0.293 99 A C -0.275 177.236 177.584 -0.121 0.000 1.231 99 A CA -0.294 51.453 52.037 -0.483 0.000 0.883 99 A CB 0.129 18.449 19.000 -1.133 0.000 1.133 99 A HN 0.486 nan 8.150 nan 0.000 0.533 100 V N 4.605 124.568 119.914 0.081 0.000 2.350 100 V HA 0.340 4.461 4.120 0.001 0.000 0.276 100 V C 0.127 176.434 176.094 0.355 0.000 1.028 100 V CA -0.237 62.186 62.300 0.205 0.000 0.860 100 V CB 0.864 32.746 31.823 0.098 0.000 0.990 100 V HN 1.034 nan 8.190 nan 0.000 0.453 101 N N 3.136 122.027 118.700 0.318 0.000 2.261 101 N HA 0.300 5.040 4.740 0.001 0.000 0.241 101 N C -0.251 175.323 175.510 0.107 0.000 1.374 101 N CA 0.360 53.518 53.050 0.180 0.000 0.802 101 N CB 1.321 39.845 38.487 0.063 0.000 1.339 101 N HN 0.671 nan 8.380 nan 0.000 0.498 102 G N -0.290 108.561 108.800 0.086 0.000 2.600 102 G HA2 0.421 4.381 3.960 0.001 0.000 0.293 102 G HA3 0.421 4.381 3.960 0.001 0.000 0.293 102 G C -0.202 174.625 174.900 -0.123 0.000 1.408 102 G CA -0.705 44.389 45.100 -0.009 0.000 0.782 102 G HN 0.055 nan 8.290 nan 0.000 0.482 103 I N -0.762 119.586 120.570 -0.370 0.000 2.546 103 I HA 0.027 4.197 4.170 0.001 0.000 0.255 103 I C 1.913 177.783 176.117 -0.410 0.000 1.163 103 I CA 0.854 61.855 61.300 -0.498 0.000 1.457 103 I CB 0.036 37.593 38.000 -0.739 0.000 1.092 103 I HN 0.673 nan 8.210 nan 0.000 0.434 104 W N 0.362 121.696 121.300 0.055 0.000 2.418 104 W HA -0.024 4.636 4.660 0.001 0.000 0.292 104 W C 2.619 179.157 176.519 0.033 0.000 1.213 104 W CA 0.706 58.085 57.345 0.056 0.000 1.283 104 W CB -0.550 28.982 29.460 0.119 0.000 1.119 104 W HN 0.060 nan 8.180 nan 0.000 0.542 105 A N 0.698 123.675 122.820 0.263 0.000 1.972 105 A HA -0.202 4.118 4.320 0.001 0.000 0.219 105 A C 1.747 179.318 177.584 -0.022 0.000 1.169 105 A CA 1.742 53.857 52.037 0.129 0.000 0.635 105 A CB -0.658 18.477 19.000 0.224 0.000 0.810 105 A HN 0.376 nan 8.150 nan 0.000 0.446 106 E N -0.624 119.567 120.200 -0.014 0.000 2.072 106 E HA -0.148 4.203 4.350 0.001 0.000 0.191 106 E C 2.315 178.882 176.600 -0.055 0.000 0.985 106 E CA 0.777 57.149 56.400 -0.047 0.000 0.801 106 E CB -0.082 29.578 29.700 -0.066 0.000 0.750 106 E HN 0.372 nan 8.360 nan 0.000 0.452 107 R N 0.192 120.676 120.500 -0.027 0.000 2.096 107 R HA -0.069 4.271 4.340 0.001 0.000 0.235 107 R C 2.240 178.496 176.300 -0.073 0.000 1.127 107 R CA 1.125 57.231 56.100 0.010 0.000 0.968 107 R CB -0.522 29.855 30.300 0.127 0.000 0.861 107 R HN 0.142 nan 8.270 nan 0.000 0.440 108 A N 0.793 123.491 122.820 -0.204 0.000 1.933 108 A HA -0.102 4.219 4.320 0.001 0.000 0.218 108 A C 2.482 179.922 177.584 -0.240 0.000 1.175 108 A CA 1.375 53.176 52.037 -0.393 0.000 0.628 108 A CB -0.543 17.830 19.000 -1.045 0.000 0.814 108 A HN 0.089 nan 8.150 nan 0.000 0.444 109 V N 0.184 119.993 119.914 -0.175 0.000 2.255 109 V HA -0.303 3.817 4.120 0.001 0.000 0.247 109 V C 2.628 178.675 176.094 -0.078 0.000 1.051 109 V CA 2.574 64.812 62.300 -0.103 0.000 1.018 109 V CB -0.794 30.985 31.823 -0.074 0.000 0.641 109 V HN 0.770 nan 8.190 nan 0.000 0.445 110 E N -0.063 120.095 120.200 -0.071 0.000 2.118 110 E HA -0.238 4.113 4.350 0.001 0.000 0.195 110 E C 2.065 178.613 176.600 -0.085 0.000 0.992 110 E CA 1.888 58.251 56.400 -0.062 0.000 0.804 110 E CB -0.293 29.381 29.700 -0.043 0.000 0.741 110 E HN 0.593 nan 8.360 nan 0.000 0.458 111 M N -0.625 118.922 119.600 -0.088 0.000 2.193 111 M HA -0.043 4.438 4.480 0.001 0.000 0.265 111 M C 2.337 178.585 176.300 -0.086 0.000 1.071 111 M CA 1.236 56.459 55.300 -0.129 0.000 1.140 111 M CB 0.032 32.608 32.600 -0.040 0.000 1.369 111 M HN 0.002 nan 8.290 nan 0.000 0.423 112 S N 0.476 116.178 115.700 0.004 0.000 2.382 112 S HA -0.141 4.329 4.470 0.001 0.000 0.228 112 S C 1.701 176.327 174.600 0.043 0.000 1.027 112 S CA 1.259 59.505 58.200 0.077 0.000 0.991 112 S CB -0.315 62.896 63.200 0.019 0.000 0.823 112 S HN 0.457 nan 8.310 nan 0.000 0.469 113 E N 1.014 121.204 120.200 -0.017 0.000 2.058 113 E HA -0.125 4.226 4.350 0.001 0.000 0.194 113 E C 2.383 178.966 176.600 -0.028 0.000 0.997 113 E CA 0.955 57.344 56.400 -0.018 0.000 0.801 113 E CB -0.088 29.592 29.700 -0.034 0.000 0.746 113 E HN 0.376 nan 8.360 nan 0.000 0.450 114 R N -0.314 120.125 120.500 -0.101 0.000 2.120 114 R HA -0.126 4.214 4.340 0.001 0.000 0.234 114 R C 1.784 178.017 176.300 -0.111 0.000 1.123 114 R CA 1.162 57.168 56.100 -0.157 0.000 0.975 114 R CB -0.227 29.903 30.300 -0.284 0.000 0.866 114 R HN 0.355 nan 8.270 nan 0.000 0.446 115 Y N -0.212 120.108 120.300 0.034 0.000 2.578 115 Y HA 0.056 4.606 4.550 0.000 0.000 0.297 115 Y C 1.495 177.414 175.900 0.032 0.000 1.176 115 Y CA 0.100 58.226 58.100 0.044 0.000 1.315 115 Y CB 0.531 39.023 38.460 0.053 0.000 1.031 115 Y HN 0.312 nan 8.280 nan 0.000 0.524 116 G N 0.301 109.182 108.800 0.135 0.000 2.136 116 G HA2 -0.246 3.714 3.960 0.001 0.000 0.242 116 G HA3 -0.246 3.714 3.960 0.001 0.000 0.242 116 G C 0.300 175.247 174.900 0.078 0.000 0.989 116 G CA -0.079 45.073 45.100 0.087 0.000 0.682 116 G HN 0.575 nan 8.290 nan 0.000 0.522 117 A N -0.373 122.500 122.820 0.088 0.000 2.327 117 A HA 0.573 4.894 4.320 0.001 0.000 0.255 117 A C 0.386 177.994 177.584 0.039 0.000 1.099 117 A CA 0.586 52.660 52.037 0.063 0.000 0.801 117 A CB 0.462 19.503 19.000 0.068 0.000 1.062 117 A HN 0.746 nan 8.150 nan 0.000 0.496 118 D N 0.422 120.840 120.400 0.030 0.000 2.412 118 D HA 0.405 5.045 4.640 0.001 0.000 0.224 118 D C -0.846 175.457 176.300 0.005 0.000 1.093 118 D CA -0.153 53.860 54.000 0.021 0.000 0.850 118 D CB 0.657 41.474 40.800 0.028 0.000 1.046 118 D HN 0.143 nan 8.370 nan 0.000 0.507 119 V N 5.551 125.460 119.914 -0.009 0.000 2.432 119 V HA 0.447 4.567 4.120 0.001 0.000 0.275 119 V C 0.473 176.525 176.094 -0.069 0.000 1.043 119 V CA -0.651 61.627 62.300 -0.036 0.000 0.925 119 V CB 0.917 32.719 31.823 -0.035 0.000 0.985 119 V HN 0.407 nan 8.190 nan 0.000 0.466 120 R N 3.031 123.447 120.500 -0.139 0.000 2.514 120 R HA 0.692 5.032 4.340 0.001 0.000 0.301 120 R C 0.029 176.167 176.300 -0.270 0.000 0.962 120 R CA -0.423 55.508 56.100 -0.280 0.000 0.882 120 R CB 1.905 31.845 30.300 -0.600 0.000 1.143 120 R HN 0.883 nan 8.270 nan 0.000 0.452 121 T N -0.860 113.566 114.554 -0.213 0.000 2.916 121 T HA 0.804 5.154 4.350 0.001 0.000 0.292 121 T C 0.168 174.807 174.700 -0.102 0.000 1.064 121 T CA -0.909 61.109 62.100 -0.137 0.000 1.011 121 T CB 1.414 70.245 68.868 -0.062 0.000 1.152 121 T HN 0.564 nan 8.240 nan 0.000 0.510 122 I N -1.230 119.295 120.570 -0.075 0.000 2.582 122 I HA 0.788 4.958 4.170 0.001 0.000 0.292 122 I C -0.716 175.479 176.117 0.130 0.000 1.066 122 I CA -1.211 60.100 61.300 0.018 0.000 1.053 122 I CB 2.073 40.075 38.000 0.003 0.000 1.241 122 I HN 0.458 nan 8.210 nan 0.000 0.421 123 E N 2.929 123.234 120.200 0.176 0.000 2.349 123 E HA 0.766 5.117 4.350 0.001 0.000 0.265 123 E C -0.079 176.701 176.600 0.300 0.000 1.064 123 E CA 0.000 56.529 56.400 0.215 0.000 0.886 123 E CB 1.726 31.490 29.700 0.108 0.000 1.036 123 E HN 0.930 nan 8.360 nan 0.000 0.413 124 G N 2.107 111.007 108.800 0.167 0.000 2.696 124 G HA2 0.498 4.458 3.960 0.001 0.000 0.295 124 G HA3 0.498 4.458 3.960 0.001 0.000 0.295 124 G C -2.755 172.037 174.900 -0.180 0.000 1.398 124 G CA -1.378 43.599 45.100 -0.205 0.000 0.920 124 G HN 0.381 nan 8.290 nan 0.000 0.492 125 P HA 0.234 nan 4.420 nan 0.000 0.271 125 P C -1.900 175.322 177.300 -0.131 0.000 1.216 125 P CA -1.393 61.624 63.100 -0.139 0.000 0.776 125 P CB 1.543 33.153 31.700 -0.149 0.000 0.881 126 P HA -0.152 nan 4.420 nan 0.000 0.225 126 P C 0.477 177.846 177.300 0.115 0.000 1.148 126 P CA 1.474 64.627 63.100 0.088 0.000 0.779 126 P CB 0.017 31.865 31.700 0.247 0.000 0.780 127 D N -1.852 118.534 120.400 -0.023 0.000 2.440 127 D HA 0.096 4.737 4.640 0.001 0.000 0.216 127 D C 0.455 176.663 176.300 -0.155 0.000 1.150 127 D CA -0.280 53.670 54.000 -0.082 0.000 0.832 127 D CB 0.194 40.800 40.800 -0.324 0.000 0.992 127 D HN 0.086 nan 8.370 nan 0.000 0.502 128 R N 0.947 121.306 120.500 -0.235 0.000 2.564 128 R HA 0.384 4.725 4.340 0.001 0.000 0.284 128 R C -2.897 173.135 176.300 -0.447 0.000 1.031 128 R CA -1.541 54.328 56.100 -0.386 0.000 0.904 128 R CB 2.502 32.618 30.300 -0.306 0.000 1.199 128 R HN -0.113 nan 8.270 nan 0.000 0.443 129 P HA 0.108 nan 4.420 nan 0.000 0.274 129 P C -0.811 176.294 177.300 -0.325 0.000 1.246 129 P CA -0.091 62.815 63.100 -0.322 0.000 0.795 129 P CB 0.518 32.095 31.700 -0.204 0.000 1.006 130 F N 0.106 120.015 119.950 -0.069 0.000 2.438 130 F HA 0.151 4.678 4.527 0.001 0.000 0.356 130 F C 1.702 177.471 175.800 -0.052 0.000 1.099 130 F CA 0.099 58.070 58.000 -0.049 0.000 1.185 130 F CB 0.385 39.368 39.000 -0.028 0.000 1.115 130 F HN 0.212 nan 8.300 nan 0.000 0.526 131 S N 3.764 119.535 115.700 0.118 0.000 2.603 131 S HA 0.208 4.678 4.470 0.001 0.000 0.268 131 S C 1.177 175.808 174.600 0.051 0.000 1.317 131 S CA -0.834 57.399 58.200 0.055 0.000 1.012 131 S CB 0.885 64.103 63.200 0.030 0.000 0.926 131 S HN 0.783 nan 8.310 nan 0.000 0.539 132 L N 0.829 122.059 121.223 0.012 0.000 2.013 132 L HA -0.189 4.151 4.340 0.001 0.000 0.212 132 L C 2.621 179.487 176.870 -0.006 0.000 1.073 132 L CA 1.920 56.753 54.840 -0.011 0.000 0.753 132 L CB -0.568 41.475 42.059 -0.027 0.000 0.890 132 L HN 0.757 nan 8.230 nan 0.000 0.432 133 E N -0.865 119.337 120.200 0.003 0.000 2.072 133 E HA -0.167 4.183 4.350 0.001 0.000 0.191 133 E C 2.032 178.638 176.600 0.010 0.000 0.985 133 E CA 1.713 58.114 56.400 0.003 0.000 0.801 133 E CB -0.556 29.148 29.700 0.006 0.000 0.750 133 E HN 0.385 nan 8.360 nan 0.000 0.452 134 T N 1.242 115.817 114.554 0.036 0.000 2.665 134 T HA -0.157 4.194 4.350 0.001 0.000 0.268 134 T C 1.879 176.597 174.700 0.030 0.000 1.035 134 T CA 1.170 63.306 62.100 0.060 0.000 1.151 134 T CB -0.317 68.634 68.868 0.139 0.000 0.862 134 T HN 0.061 nan 8.240 nan 0.000 0.438 135 L N 0.600 121.828 121.223 0.008 0.000 2.027 135 L HA -0.021 4.319 4.340 0.001 0.000 0.206 135 L C 3.133 179.963 176.870 -0.068 0.000 1.074 135 L CA 1.135 55.944 54.840 -0.052 0.000 0.745 135 L CB -0.783 41.236 42.059 -0.067 0.000 0.898 135 L HN 0.242 nan 8.230 nan 0.000 0.433 136 A N 0.377 123.159 122.820 -0.063 0.000 1.883 136 A HA -0.283 4.037 4.320 0.001 0.000 0.217 136 A C 2.436 179.956 177.584 -0.106 0.000 1.186 136 A CA 2.114 54.095 52.037 -0.093 0.000 0.624 136 A CB -0.675 18.292 19.000 -0.055 0.000 0.822 136 A HN 0.384 nan 8.150 nan 0.000 0.444 137 R N -0.382 120.086 120.500 -0.055 0.000 2.073 137 R HA -0.107 4.233 4.340 0.001 0.000 0.234 137 R C 2.268 178.545 176.300 -0.038 0.000 1.134 137 R CA 1.600 57.675 56.100 -0.042 0.000 0.952 137 R CB -0.464 29.828 30.300 -0.012 0.000 0.850 137 R HN 0.421 nan 8.270 nan 0.000 0.433 138 A N 0.938 123.753 122.820 -0.008 0.000 1.933 138 A HA -0.122 4.199 4.320 0.001 0.000 0.218 138 A C 2.146 179.775 177.584 0.075 0.000 1.175 138 A CA 1.398 53.475 52.037 0.067 0.000 0.628 138 A CB -0.441 18.584 19.000 0.043 0.000 0.814 138 A HN 0.388 nan 8.150 nan 0.000 0.444 139 I N -0.724 119.813 120.570 -0.056 0.000 2.163 139 I HA -0.255 3.915 4.170 0.001 0.000 0.240 139 I C 2.504 178.526 176.117 -0.159 0.000 1.081 139 I CA 1.685 62.916 61.300 -0.115 0.000 1.353 139 I CB -0.469 37.398 38.000 -0.223 0.000 1.054 139 I HN 0.367 nan 8.210 nan 0.000 0.407 140 E N 0.790 120.833 120.200 -0.262 0.000 2.070 140 E HA -0.279 4.071 4.350 0.001 0.000 0.197 140 E C 2.259 178.812 176.600 -0.077 0.000 1.004 140 E CA 1.413 57.718 56.400 -0.157 0.000 0.805 140 E CB -0.202 29.436 29.700 -0.103 0.000 0.744 140 E HN 0.418 nan 8.360 nan 0.000 0.451 141 L N -0.090 121.070 121.223 -0.106 0.000 2.012 141 L HA -0.241 4.099 4.340 0.001 0.000 0.210 141 L C 1.582 178.282 176.870 -0.284 0.000 1.073 141 L CA 1.780 56.493 54.840 -0.212 0.000 0.748 141 L CB -0.064 41.815 42.059 -0.300 0.000 0.891 141 L HN 0.278 nan 8.230 nan 0.000 0.431 142 H N -1.551 117.501 119.070 -0.029 0.000 2.622 142 H HA 0.131 4.687 4.556 0.001 0.000 0.269 142 H C 0.032 175.358 175.328 -0.003 0.000 0.977 142 H CA -0.328 55.711 56.048 -0.015 0.000 1.179 142 H CB 0.456 30.206 29.762 -0.020 0.000 1.458 142 H HN 0.159 nan 8.280 nan 0.000 0.531 143 Q N 0.827 120.681 119.800 0.090 0.000 2.431 143 Q HA -0.136 4.204 4.340 0.001 0.000 0.344 143 Q C -2.443 173.607 176.000 0.084 0.000 1.384 143 Q CA 0.377 56.230 55.803 0.084 0.000 0.984 143 Q CB -1.462 27.320 28.738 0.072 0.000 1.204 143 Q HN 0.497 nan 8.270 nan 0.000 0.392 144 P HA 0.122 nan 4.420 nan 0.000 0.276 144 P C 0.617 177.950 177.300 0.054 0.000 1.252 144 P CA -0.363 62.771 63.100 0.057 0.000 0.802 144 P CB 0.981 32.699 31.700 0.031 0.000 1.035 145 K N -0.284 120.144 120.400 0.047 0.000 2.098 145 K HA 0.069 4.390 4.320 0.001 0.000 0.203 145 K C -0.164 176.466 176.600 0.049 0.000 1.051 145 K CA 0.922 57.237 56.287 0.048 0.000 0.957 145 K CB 0.040 32.564 32.500 0.041 0.000 0.738 145 K HN 0.467 nan 8.250 nan 0.000 0.447 146 C N 0.632 119.959 119.300 0.046 0.000 2.712 146 C HA 0.498 4.959 4.460 0.001 0.000 0.308 146 C C -1.116 173.901 174.990 0.045 0.000 1.201 146 C CA -1.332 57.718 59.018 0.053 0.000 1.554 146 C CB 1.263 29.047 27.740 0.073 0.000 2.117 146 C HN 0.364 nan 8.230 nan 0.000 0.480 147 L N 2.583 123.827 121.223 0.034 0.000 2.322 147 L HA 0.711 5.052 4.340 0.001 0.000 0.281 147 L C -1.027 175.885 176.870 0.070 0.000 1.014 147 L CA -0.168 54.685 54.840 0.021 0.000 0.815 147 L CB 0.816 42.852 42.059 -0.040 0.000 1.247 147 L HN 0.655 nan 8.230 nan 0.000 0.421 148 F N 6.013 125.937 119.950 -0.044 0.000 2.411 148 F HA 0.662 5.189 4.527 0.001 0.000 0.352 148 F C -1.325 174.458 175.800 -0.027 0.000 1.123 148 F CA -0.518 57.476 58.000 -0.011 0.000 1.044 148 F CB 0.891 39.900 39.000 0.014 0.000 1.135 148 F HN 0.368 nan 8.300 nan 0.000 0.461 149 L N 5.457 126.373 121.223 -0.510 0.000 2.365 149 L HA 0.417 4.758 4.340 0.001 0.000 0.273 149 L C -0.094 176.523 176.870 -0.421 0.000 1.000 149 L CA -0.903 53.759 54.840 -0.296 0.000 0.819 149 L CB 2.267 44.233 42.059 -0.154 0.000 1.284 149 L HN 0.515 nan 8.230 nan 0.000 0.418 150 T N 0.723 115.254 114.554 -0.038 0.000 2.834 150 T HA 0.041 4.391 4.350 0.001 0.000 0.298 150 T C 0.574 175.337 174.700 0.106 0.000 0.966 150 T CA 0.003 62.144 62.100 0.068 0.000 1.141 150 T CB 0.947 69.989 68.868 0.289 0.000 0.905 150 T HN 0.506 nan 8.240 nan 0.000 0.535 151 H N 3.375 122.420 119.070 -0.041 0.000 2.268 151 H HA 0.286 4.842 4.556 0.001 0.000 0.313 151 H C 1.287 176.652 175.328 0.062 0.000 1.056 151 H CA 1.356 57.423 56.048 0.032 0.000 1.369 151 H CB -0.441 29.373 29.762 0.087 0.000 1.422 151 H HN 0.664 nan 8.280 nan 0.000 0.520 152 G N 0.802 109.534 108.800 -0.113 0.000 2.335 152 G HA2 0.249 4.209 3.960 0.001 0.000 0.314 152 G HA3 0.249 4.209 3.960 0.001 0.000 0.314 152 G C -1.117 173.799 174.900 0.027 0.000 1.129 152 G CA -0.489 44.538 45.100 -0.122 0.000 0.912 152 G HN 0.418 nan 8.290 nan 0.000 0.443 153 D N 2.029 122.494 120.400 0.107 0.000 2.359 153 D HA 0.158 4.799 4.640 0.001 0.000 0.230 153 D C 1.510 177.954 176.300 0.239 0.000 1.118 153 D CA -0.293 53.857 54.000 0.250 0.000 0.844 153 D CB 1.375 42.314 40.800 0.231 0.000 1.059 153 D HN 0.324 nan 8.370 nan 0.000 0.493 154 S N 1.176 117.104 115.700 0.379 0.000 2.607 154 S HA -0.115 4.356 4.470 0.001 0.000 0.224 154 S C 1.631 176.377 174.600 0.242 0.000 0.969 154 S CA 0.364 58.737 58.200 0.289 0.000 0.927 154 S CB -0.056 63.307 63.200 0.272 0.000 0.772 154 S HN 0.366 nan 8.310 nan 0.000 0.533 155 S N 1.330 117.147 115.700 0.196 0.000 2.528 155 S HA 0.089 4.559 4.470 0.001 0.000 0.219 155 S C 1.627 176.131 174.600 -0.160 0.000 0.985 155 S CA 0.466 58.638 58.200 -0.048 0.000 0.914 155 S CB -0.270 62.789 63.200 -0.235 0.000 0.776 155 S HN 0.695 nan 8.310 nan 0.000 0.526 156 S N -0.576 115.074 115.700 -0.084 0.000 2.818 156 S HA 0.565 5.035 4.470 0.001 0.000 0.251 156 S C 1.512 176.128 174.600 0.028 0.000 1.083 156 S CA 0.439 58.552 58.200 -0.145 0.000 0.871 156 S CB -0.124 63.105 63.200 0.049 0.000 0.831 156 S HN 1.456 nan 8.310 nan 0.000 0.470 157 G N 1.230 110.074 108.800 0.074 0.000 2.131 157 G HA2 -0.166 3.795 3.960 0.001 0.000 0.223 157 G HA3 -0.166 3.795 3.960 0.001 0.000 0.223 157 G C -0.310 174.655 174.900 0.108 0.000 0.990 157 G CA 0.093 45.252 45.100 0.098 0.000 0.671 157 G HN 0.705 nan 8.290 nan 0.000 0.521 158 L N 0.788 122.076 121.223 0.109 0.000 2.305 158 L HA 0.835 5.175 4.340 0.001 0.000 0.281 158 L C 0.049 176.953 176.870 0.057 0.000 1.085 158 L CA -1.100 53.795 54.840 0.090 0.000 0.813 158 L CB 1.280 43.388 42.059 0.082 0.000 1.157 158 L HN 0.259 nan 8.230 nan 0.000 0.436 159 L N 4.647 125.899 121.223 0.049 0.000 2.280 159 L HA 0.475 4.815 4.340 0.001 0.000 0.287 159 L C -0.580 176.323 176.870 0.054 0.000 1.023 159 L CA -0.285 54.555 54.840 0.000 0.000 0.819 159 L CB 1.322 43.373 42.059 -0.014 0.000 1.212 159 L HN 0.763 nan 8.230 nan 0.000 0.420 160 Q N 7.202 127.057 119.800 0.091 0.000 2.337 160 Q HA 0.466 4.807 4.340 0.001 0.000 0.255 160 Q C -2.459 173.644 176.000 0.172 0.000 0.997 160 Q CA -1.887 54.003 55.803 0.144 0.000 0.925 160 Q CB 1.080 29.930 28.738 0.188 0.000 1.212 160 Q HN 0.412 nan 8.270 nan 0.000 0.436 161 P HA -0.003 nan 4.420 nan 0.000 0.267 161 P C -0.462 176.733 177.300 -0.176 0.000 1.200 161 P CA 0.304 63.375 63.100 -0.050 0.000 0.772 161 P CB 0.648 32.317 31.700 -0.052 0.000 0.855 162 L N 0.063 121.007 121.223 -0.465 0.000 2.878 162 L HA 0.195 4.536 4.340 0.001 0.000 0.253 162 L C 0.372 176.843 176.870 -0.665 0.000 1.135 162 L CA 0.001 54.514 54.840 -0.544 0.000 0.943 162 L CB -0.110 41.575 42.059 -0.623 0.000 1.307 162 L HN 0.264 nan 8.230 nan 0.000 0.545 163 E N 1.090 120.786 120.200 -0.839 0.000 2.480 163 E HA 0.268 4.618 4.350 0.001 0.000 0.258 163 E C 1.175 177.581 176.600 -0.324 0.000 0.984 163 E CA 1.244 57.245 56.400 -0.665 0.000 0.930 163 E CB 0.273 29.685 29.700 -0.481 0.000 0.936 163 E HN 0.314 nan 8.360 nan 0.000 0.466 164 G N 1.498 110.168 108.800 -0.217 0.000 2.268 164 G HA2 -0.353 3.607 3.960 0.001 0.000 0.240 164 G HA3 -0.353 3.607 3.960 0.001 0.000 0.240 164 G C 1.131 175.959 174.900 -0.121 0.000 1.010 164 G CA 0.206 45.231 45.100 -0.126 0.000 0.618 164 G HN 0.398 nan 8.290 nan 0.000 0.516 165 V N 1.482 121.299 119.914 -0.161 0.000 2.343 165 V HA 0.064 4.184 4.120 0.001 0.000 0.247 165 V C 3.070 179.063 176.094 -0.169 0.000 1.051 165 V CA 3.088 65.299 62.300 -0.149 0.000 1.036 165 V CB -1.176 30.552 31.823 -0.159 0.000 0.654 165 V HN 0.743 nan 8.190 nan 0.000 0.451 166 G N -1.060 107.625 108.800 -0.192 0.000 2.402 166 G HA2 -0.325 3.636 3.960 0.001 0.000 0.216 166 G HA3 -0.325 3.636 3.960 0.001 0.000 0.216 166 G C 1.537 176.166 174.900 -0.451 0.000 1.162 166 G CA 0.942 45.843 45.100 -0.333 0.000 0.777 166 G HN 0.529 nan 8.290 nan 0.000 0.539 167 Q N -0.095 119.599 119.800 -0.177 0.000 2.112 167 Q HA -0.106 4.234 4.340 0.001 0.000 0.206 167 Q C 2.499 178.485 176.000 -0.022 0.000 0.987 167 Q CA 1.391 57.168 55.803 -0.045 0.000 0.858 167 Q CB -0.233 28.505 28.738 -0.000 0.000 0.905 167 Q HN 0.587 nan 8.270 nan 0.000 0.420 168 I N -0.245 120.299 120.570 -0.042 0.000 2.202 168 I HA -0.327 3.844 4.170 0.001 0.000 0.242 168 I C 2.393 178.551 176.117 0.067 0.000 1.091 168 I CA 0.723 62.042 61.300 0.032 0.000 1.368 168 I CB -0.379 37.612 38.000 -0.015 0.000 1.058 168 I HN 0.396 nan 8.210 nan 0.000 0.410 169 C N 0.165 119.420 119.300 -0.075 0.000 2.422 169 C HA -0.161 4.299 4.460 0.001 0.000 0.279 169 C C 2.787 177.809 174.990 0.054 0.000 1.305 169 C CA 0.588 59.575 59.018 -0.051 0.000 1.757 169 C CB -1.467 26.174 27.740 -0.165 0.000 1.962 169 C HN 0.502 nan 8.230 nan 0.000 0.499 170 H N 0.656 119.761 119.070 0.059 0.000 2.357 170 H HA -0.087 4.469 4.556 0.001 0.000 0.301 170 H C 2.268 177.613 175.328 0.028 0.000 1.082 170 H CA 1.331 57.401 56.048 0.037 0.000 1.342 170 H CB -0.776 28.998 29.762 0.020 0.000 1.389 170 H HN 0.616 nan 8.280 nan 0.000 0.511 171 Q N 0.034 119.921 119.800 0.144 0.000 2.152 171 Q HA -0.149 4.192 4.340 0.001 0.000 0.206 171 Q C 0.934 176.851 176.000 -0.138 0.000 0.985 171 Q CA 1.263 57.065 55.803 -0.002 0.000 0.863 171 Q CB -0.017 28.707 28.738 -0.025 0.000 0.904 171 Q HN 0.680 nan 8.270 nan 0.000 0.422 172 H N -0.543 118.550 119.070 0.038 0.000 2.507 172 H HA 0.094 4.650 4.556 0.001 0.000 0.294 172 H C -0.484 174.868 175.328 0.040 0.000 1.064 172 H CA -0.062 56.005 56.048 0.031 0.000 1.138 172 H CB 0.403 30.176 29.762 0.020 0.000 1.515 172 H HN 0.219 nan 8.280 nan 0.000 0.547 173 D N 0.735 121.210 120.400 0.125 0.000 2.699 173 D HA -0.176 4.465 4.640 0.001 0.000 0.239 173 D C -0.733 175.634 176.300 0.112 0.000 1.136 173 D CA 0.399 54.460 54.000 0.102 0.000 0.668 173 D CB -1.303 39.533 40.800 0.060 0.000 1.060 173 D HN 0.397 nan 8.370 nan 0.000 0.429 174 C N 0.667 120.050 119.300 0.138 0.000 2.563 174 C HA 0.709 5.169 4.460 0.001 0.000 0.314 174 C C -0.044 175.016 174.990 0.118 0.000 1.199 174 C CA -0.947 58.132 59.018 0.102 0.000 1.564 174 C CB 0.615 28.398 27.740 0.073 0.000 2.173 174 C HN 0.329 nan 8.230 nan 0.000 0.485 175 L N 4.649 125.926 121.223 0.090 0.000 2.350 175 L HA 0.436 4.776 4.340 0.001 0.000 0.275 175 L C -0.190 176.703 176.870 0.039 0.000 1.099 175 L CA -0.573 54.324 54.840 0.096 0.000 0.808 175 L CB 1.020 43.126 42.059 0.077 0.000 1.149 175 L HN 0.516 nan 8.230 nan 0.000 0.442 176 L N 4.977 126.208 121.223 0.015 0.000 2.257 176 L HA 0.464 4.804 4.340 0.001 0.000 0.290 176 L C -0.393 176.461 176.870 -0.026 0.000 1.044 176 L CA 0.134 54.950 54.840 -0.041 0.000 0.810 176 L CB 0.593 42.590 42.059 -0.104 0.000 1.193 176 L HN 0.318 nan 8.230 nan 0.000 0.425 177 I N 5.987 126.535 120.570 -0.037 0.000 2.321 177 I HA 0.423 4.594 4.170 0.001 0.000 0.291 177 I C -0.568 175.389 176.117 -0.266 0.000 0.998 177 I CA -0.725 60.542 61.300 -0.056 0.000 1.227 177 I CB 1.558 39.612 38.000 0.091 0.000 1.368 177 I HN 0.242 nan 8.210 nan 0.000 0.466 178 V N 4.792 124.559 119.914 -0.244 0.000 2.555 178 V HA 0.261 4.381 4.120 0.001 0.000 0.302 178 V C -0.375 175.438 176.094 -0.469 0.000 1.038 178 V CA -0.603 61.493 62.300 -0.339 0.000 0.887 178 V CB 2.193 33.958 31.823 -0.096 0.000 0.991 178 V HN 0.667 nan 8.190 nan 0.000 0.434 179 D N 4.008 124.042 120.400 -0.609 0.000 2.428 179 D HA 0.410 5.051 4.640 0.001 0.000 0.221 179 D C 0.397 176.422 176.300 -0.459 0.000 1.123 179 D CA -0.313 53.218 54.000 -0.783 0.000 0.869 179 D CB 1.748 42.290 40.800 -0.430 0.000 1.032 179 D HN 0.627 nan 8.370 nan 0.000 0.506 180 A N 3.758 126.280 122.820 -0.498 0.000 2.577 180 A HA 0.193 4.513 4.320 0.001 0.000 0.280 180 A C 1.829 179.238 177.584 -0.292 0.000 1.331 180 A CA -0.284 51.584 52.037 -0.281 0.000 0.935 180 A CB -0.049 18.701 19.000 -0.417 0.000 1.082 180 A HN 0.471 nan 8.150 nan 0.000 0.525 181 V N -0.448 119.247 119.914 -0.365 0.000 2.380 181 V HA -0.286 3.835 4.120 0.001 0.000 0.251 181 V C 2.615 178.583 176.094 -0.210 0.000 1.063 181 V CA 2.412 64.543 62.300 -0.280 0.000 1.055 181 V CB -0.595 31.028 31.823 -0.333 0.000 0.657 181 V HN 0.659 nan 8.190 nan 0.000 0.455 182 A N -0.613 122.090 122.820 -0.194 0.000 2.343 182 A HA 0.149 4.470 4.320 0.001 0.000 0.223 182 A C 2.199 179.718 177.584 -0.108 0.000 1.214 182 A CA 0.854 52.814 52.037 -0.128 0.000 0.900 182 A CB 0.038 18.985 19.000 -0.090 0.000 0.942 182 A HN 0.596 nan 8.150 nan 0.000 0.507 183 S N -0.883 114.743 115.700 -0.122 0.000 2.502 183 S HA 0.240 4.710 4.470 0.001 0.000 0.228 183 S C 0.478 175.034 174.600 -0.075 0.000 1.061 183 S CA -0.216 57.923 58.200 -0.100 0.000 0.935 183 S CB -0.619 62.500 63.200 -0.134 0.000 0.809 183 S HN 0.232 nan 8.310 nan 0.000 0.510 184 L N 2.617 123.756 121.223 -0.140 0.000 2.540 184 L HA 0.170 4.510 4.340 0.001 0.000 0.276 184 L C 0.566 177.339 176.870 -0.161 0.000 1.212 184 L CA 0.591 55.309 54.840 -0.204 0.000 0.893 184 L CB -0.353 41.511 42.059 -0.323 0.000 1.138 184 L HN 0.692 nan 8.230 nan 0.000 0.491 185 C N 2.000 121.209 119.300 -0.151 0.000 4.741 185 C HA -0.159 4.301 4.460 0.001 0.000 0.252 185 C C 1.526 176.468 174.990 -0.080 0.000 1.314 185 C CA 0.628 59.569 59.018 -0.127 0.000 1.567 185 C CB -2.544 25.118 27.740 -0.129 0.000 1.662 185 C HN 1.101 nan 8.230 nan 0.000 0.684 186 G N -1.191 107.573 108.800 -0.061 0.000 2.728 186 G HA2 0.473 4.433 3.960 0.001 0.000 0.203 186 G HA3 0.473 4.433 3.960 0.001 0.000 0.203 186 G C 0.189 175.085 174.900 -0.007 0.000 1.073 186 G CA 1.025 46.102 45.100 -0.037 0.000 0.778 186 G HN 1.483 nan 8.290 nan 0.000 0.553 187 V N -2.843 117.084 119.914 0.022 0.000 3.078 187 V HA 0.753 4.873 4.120 0.001 0.000 0.311 187 V C -3.069 173.085 176.094 0.099 0.000 1.138 187 V CA -2.846 59.504 62.300 0.084 0.000 1.007 187 V CB 1.955 33.855 31.823 0.129 0.000 1.045 187 V HN -0.086 nan 8.190 nan 0.000 0.432 188 P HA 0.327 nan 4.420 nan 0.000 0.266 188 P C -1.316 175.946 177.300 -0.064 0.000 1.195 188 P CA 0.524 63.595 63.100 -0.048 0.000 0.768 188 P CB 0.007 31.786 31.700 0.131 0.000 0.838 189 F N 3.327 122.809 119.950 -0.780 0.000 2.588 189 F HA 0.431 4.958 4.527 0.001 0.000 0.318 189 F C -1.544 173.430 175.800 -1.376 0.000 1.155 189 F CA -0.671 56.799 58.000 -0.883 0.000 0.967 189 F CB 1.279 40.093 39.000 -0.311 0.000 1.236 189 F HN 0.217 nan 8.300 nan 0.000 0.455 190 Y N 7.567 126.783 120.300 -1.807 0.000 2.749 190 Y HA 0.258 4.808 4.550 0.001 0.000 0.343 190 Y C 1.115 176.422 175.900 -0.988 0.000 1.015 190 Y CA -0.681 56.714 58.100 -1.175 0.000 1.270 190 Y CB 1.418 39.140 38.460 -1.230 0.000 1.097 190 Y HN 0.737 nan 8.280 nan 0.000 0.571 191 M N 0.593 119.974 119.600 -0.365 0.000 2.089 191 M HA -0.282 4.199 4.480 0.001 0.000 0.257 191 M C 0.686 176.934 176.300 -0.087 0.000 1.071 191 M CA 2.229 57.450 55.300 -0.133 0.000 1.096 191 M CB 0.144 32.831 32.600 0.146 0.000 1.330 191 M HN 0.632 nan 8.290 nan 0.000 0.403 192 D N -0.163 120.206 120.400 -0.052 0.000 2.110 192 D HA -0.093 4.547 4.640 0.001 0.000 0.202 192 D C 1.908 178.201 176.300 -0.012 0.000 0.975 192 D CA 1.179 55.172 54.000 -0.011 0.000 0.839 192 D CB -0.337 40.465 40.800 0.003 0.000 0.996 192 D HN 0.336 nan 8.370 nan 0.000 0.464 193 K N -0.031 120.325 120.400 -0.072 0.000 2.089 193 K HA -0.161 4.160 4.320 0.001 0.000 0.210 193 K C 1.600 178.281 176.600 0.133 0.000 1.048 193 K CA 1.037 57.295 56.287 -0.048 0.000 0.926 193 K CB -0.128 32.245 32.500 -0.212 0.000 0.714 193 K HN 0.254 nan 8.250 nan 0.000 0.448 194 W N 1.187 122.433 121.300 -0.091 0.000 3.256 194 W HA 0.073 4.733 4.660 0.001 0.000 0.269 194 W C -0.156 176.298 176.519 -0.108 0.000 1.310 194 W CA 0.050 57.316 57.345 -0.132 0.000 1.673 194 W CB -0.349 28.966 29.460 -0.241 0.000 1.115 194 W HN 0.166 nan 8.180 nan 0.000 0.686 195 E N -0.509 119.780 120.200 0.148 0.000 2.513 195 E HA -0.239 4.111 4.350 0.001 0.000 0.257 195 E C -0.172 176.516 176.600 0.148 0.000 1.098 195 E CA 0.625 57.127 56.400 0.170 0.000 0.752 195 E CB -2.116 27.689 29.700 0.175 0.000 1.324 195 E HN 0.291 nan 8.360 nan 0.000 0.403 196 I N 0.785 121.406 120.570 0.085 0.000 2.396 196 I HA 0.092 4.262 4.170 0.001 0.000 0.292 196 I C 1.540 177.694 176.117 0.063 0.000 0.999 196 I CA -0.203 61.123 61.300 0.044 0.000 1.310 196 I CB 0.790 38.803 38.000 0.022 0.000 1.404 196 I HN -0.088 nan 8.210 nan 0.000 0.496 197 D N 4.628 125.065 120.400 0.061 0.000 2.355 197 D HA 0.219 4.859 4.640 0.001 0.000 0.206 197 D C 0.229 176.531 176.300 0.004 0.000 1.010 197 D CA 0.488 54.521 54.000 0.056 0.000 0.875 197 D CB 0.940 41.799 40.800 0.098 0.000 0.966 197 D HN 0.538 nan 8.370 nan 0.000 0.512 198 A N 0.900 123.712 122.820 -0.014 0.000 2.488 198 A HA 0.539 4.860 4.320 0.001 0.000 0.295 198 A C -1.363 176.183 177.584 -0.062 0.000 1.045 198 A CA -0.547 51.468 52.037 -0.037 0.000 0.703 198 A CB 2.191 21.196 19.000 0.007 0.000 1.271 198 A HN -0.050 nan 8.150 nan 0.000 0.400 199 V N 3.343 123.164 119.914 -0.154 0.000 3.049 199 V HA 0.907 5.028 4.120 0.001 0.000 0.309 199 V C -1.816 174.177 176.094 -0.170 0.000 1.148 199 V CA -0.729 61.433 62.300 -0.229 0.000 0.990 199 V CB 2.263 33.873 31.823 -0.354 0.000 1.039 199 V HN 1.395 nan 8.190 nan 0.000 0.430 200 Y N 1.903 122.090 120.300 -0.188 0.000 2.553 200 Y HA 0.929 5.480 4.550 0.001 0.000 0.347 200 Y C -0.223 175.681 175.900 0.007 0.000 1.019 200 Y CA -0.519 57.537 58.100 -0.073 0.000 1.032 200 Y CB 1.769 40.180 38.460 -0.082 0.000 1.284 200 Y HN 0.657 nan 8.280 nan 0.000 0.466 201 T N -0.420 114.229 114.554 0.159 0.000 2.807 201 T HA 0.831 5.182 4.350 0.001 0.000 0.277 201 T C -0.114 174.608 174.700 0.036 0.000 1.006 201 T CA -0.673 61.415 62.100 -0.020 0.000 1.006 201 T CB 1.428 70.240 68.868 -0.093 0.000 1.274 201 T HN 1.100 nan 8.240 nan 0.000 0.569 202 G N -1.113 107.663 108.800 -0.039 0.000 2.453 202 G HA2 0.568 4.529 3.960 0.001 0.000 0.323 202 G HA3 0.568 4.529 3.960 0.001 0.000 0.323 202 G C 0.807 175.687 174.900 -0.033 0.000 1.198 202 G CA -0.367 44.722 45.100 -0.018 0.000 0.959 202 G HN 0.866 nan 8.290 nan 0.000 0.482 203 A N 0.735 123.551 122.820 -0.007 0.000 1.877 203 A HA 0.002 4.322 4.320 0.001 0.000 0.216 203 A C 1.737 179.318 177.584 -0.005 0.000 1.186 203 A CA 1.697 53.731 52.037 -0.005 0.000 0.620 203 A CB -0.505 18.509 19.000 0.022 0.000 0.822 203 A HN 0.747 nan 8.150 nan 0.000 0.443 207 L N 2.407 123.594 121.223 -0.059 0.000 2.191 207 L HA 0.388 4.728 4.340 0.001 0.000 0.212 207 L C 1.838 178.694 176.870 -0.024 0.000 1.103 207 L CA 2.400 57.209 54.840 -0.051 0.000 0.769 207 L CB -0.842 41.179 42.059 -0.062 0.000 0.908 207 L HN 0.742 nan 8.230 nan 0.000 0.438 208 G N -0.824 107.969 108.800 -0.012 0.000 2.289 208 G HA2 -0.047 3.913 3.960 0.001 0.000 0.280 208 G HA3 -0.047 3.913 3.960 0.001 0.000 0.280 208 G C 0.165 175.072 174.900 0.013 0.000 1.089 208 G CA 0.155 45.258 45.100 0.005 0.000 0.939 208 G HN 0.672 nan 8.290 nan 0.000 0.499 209 A N 0.206 123.034 122.820 0.013 0.000 2.356 209 A HA 1.001 5.321 4.320 0.001 0.000 0.323 209 A C -2.176 175.428 177.584 0.033 0.000 1.119 209 A CA -1.674 50.378 52.037 0.025 0.000 0.790 209 A CB 2.086 21.098 19.000 0.020 0.000 1.273 209 A HN 0.206 nan 8.150 nan 0.000 0.452 210 P HA 0.295 nan 4.420 nan 0.000 0.275 210 P C -2.687 174.644 177.300 0.052 0.000 1.228 210 P CA -1.126 62.004 63.100 0.050 0.000 0.786 210 P CB 0.028 31.761 31.700 0.055 0.000 0.927 211 P HA 0.143 nan 4.420 nan 0.000 0.272 211 P C 0.729 178.071 177.300 0.070 0.000 1.230 211 P CA 0.471 63.608 63.100 0.061 0.000 0.788 211 P CB 0.278 32.018 31.700 0.066 0.000 0.949 212 G N 0.276 109.123 108.800 0.078 0.000 2.227 212 G HA2 -0.122 3.838 3.960 0.001 0.000 0.168 212 G HA3 -0.122 3.838 3.960 0.001 0.000 0.168 212 G C -0.290 174.675 174.900 0.109 0.000 1.006 212 G CA -0.091 45.066 45.100 0.095 0.000 0.684 212 G HN 0.614 nan 8.290 nan 0.000 0.489 213 I N 1.173 121.799 120.570 0.092 0.000 2.656 213 I HA 0.647 4.818 4.170 0.001 0.000 0.292 213 I C -1.231 174.925 176.117 0.064 0.000 1.144 213 I CA -0.614 60.745 61.300 0.098 0.000 1.038 213 I CB 2.233 40.300 38.000 0.111 0.000 1.244 213 I HN -0.038 nan 8.210 nan 0.000 0.420 214 T N 7.703 122.284 114.554 0.044 0.000 2.892 214 T HA 0.427 4.778 4.350 0.001 0.000 0.311 214 T C -2.680 172.021 174.700 0.001 0.000 1.033 214 T CA -1.077 61.040 62.100 0.027 0.000 0.991 214 T CB 1.492 70.366 68.868 0.010 0.000 0.981 214 T HN 0.280 nan 8.240 nan 0.000 0.457 215 P HA 0.383 nan 4.420 nan 0.000 0.271 215 P C -0.483 176.934 177.300 0.195 0.000 1.220 215 P CA -0.393 62.735 63.100 0.047 0.000 0.768 215 P CB 0.316 32.019 31.700 0.005 0.000 0.848 216 I N -1.052 119.573 120.570 0.092 0.000 3.145 216 I HA 0.845 5.015 4.170 0.001 0.000 0.313 216 I C -0.907 175.148 176.117 -0.103 0.000 1.122 216 I CA -1.007 60.296 61.300 0.005 0.000 0.987 216 I CB 2.656 40.615 38.000 -0.069 0.000 1.236 216 I HN 0.154 nan 8.210 nan 0.000 0.453 217 S N 3.299 118.816 115.700 -0.305 0.000 2.546 217 S HA 0.723 5.193 4.470 0.001 0.000 0.272 217 S C -0.905 173.586 174.600 -0.182 0.000 1.140 217 S CA -0.718 57.331 58.200 -0.252 0.000 0.920 217 S CB 1.365 64.332 63.200 -0.389 0.000 1.083 217 S HN 0.780 nan 8.310 nan 0.000 0.476 218 I N 1.861 122.377 120.570 -0.091 0.000 2.646 218 I HA 0.780 4.951 4.170 0.001 0.000 0.299 218 I C 0.134 176.240 176.117 -0.018 0.000 1.036 218 I CA -0.767 60.505 61.300 -0.048 0.000 1.074 218 I CB 2.154 40.143 38.000 -0.019 0.000 1.258 218 I HN 0.630 nan 8.210 nan 0.000 0.430 219 S N 3.372 119.067 115.700 -0.008 0.000 2.614 219 S HA 0.427 4.897 4.470 0.001 0.000 0.265 219 S C -1.898 172.706 174.600 0.007 0.000 1.303 219 S CA -0.880 57.321 58.200 0.002 0.000 1.000 219 S CB 0.829 64.033 63.200 0.008 0.000 0.935 219 S HN 0.626 nan 8.310 nan 0.000 0.551 220 P HA -0.038 nan 4.420 nan 0.000 0.218 220 P C 1.318 178.610 177.300 -0.014 0.000 1.149 220 P CA 1.097 64.198 63.100 0.002 0.000 0.817 220 P CB 0.058 31.754 31.700 -0.005 0.000 0.785 221 K N -0.140 120.244 120.400 -0.027 0.000 2.026 221 K HA -0.105 4.215 4.320 0.001 0.000 0.208 221 K C 2.012 178.605 176.600 -0.013 0.000 1.048 221 K CA 1.616 57.880 56.287 -0.037 0.000 0.929 221 K CB -0.645 31.811 32.500 -0.073 0.000 0.713 221 K HN -0.036 nan 8.250 nan 0.000 0.439 222 A N 0.660 123.481 122.820 0.002 0.000 1.929 222 A HA -0.072 4.248 4.320 0.001 0.000 0.216 222 A C 1.970 179.555 177.584 0.001 0.000 1.176 222 A CA 0.996 53.038 52.037 0.009 0.000 0.628 222 A CB -0.531 18.478 19.000 0.015 0.000 0.816 222 A HN 0.368 nan 8.150 nan 0.000 0.444 223 L N 0.486 121.711 121.223 0.003 0.000 2.042 223 L HA -0.171 4.169 4.340 0.001 0.000 0.210 223 L C 1.839 178.690 176.870 -0.032 0.000 1.076 223 L CA 2.822 57.661 54.840 -0.001 0.000 0.749 223 L CB -0.784 41.290 42.059 0.025 0.000 0.893 223 L HN 0.444 nan 8.230 nan 0.000 0.432 224 D N -1.010 119.373 120.400 -0.029 0.000 2.097 224 D HA -0.171 4.470 4.640 0.001 0.000 0.195 224 D C 2.179 178.463 176.300 -0.028 0.000 0.989 224 D CA 1.548 55.526 54.000 -0.035 0.000 0.827 224 D CB -0.060 40.722 40.800 -0.030 0.000 0.966 224 D HN 0.202 nan 8.370 nan 0.000 0.456 225 V N 0.788 120.692 119.914 -0.016 0.000 2.370 225 V HA -0.273 3.847 4.120 0.001 0.000 0.252 225 V C 2.509 178.594 176.094 -0.015 0.000 1.068 225 V CA 1.536 63.830 62.300 -0.010 0.000 1.061 225 V CB -0.482 31.342 31.823 0.002 0.000 0.656 225 V HN 0.334 nan 8.190 nan 0.000 0.455 226 I N -0.874 119.683 120.570 -0.022 0.000 2.353 226 I HA -0.125 4.045 4.170 0.001 0.000 0.248 226 I C 2.667 178.759 176.117 -0.040 0.000 1.119 226 I CA 1.028 62.311 61.300 -0.028 0.000 1.417 226 I CB -0.477 37.506 38.000 -0.028 0.000 1.078 226 I HN 0.188 nan 8.210 nan 0.000 0.421 227 R N 1.165 121.631 120.500 -0.057 0.000 2.152 227 R HA -0.109 4.232 4.340 0.001 0.000 0.232 227 R C 0.793 177.067 176.300 -0.043 0.000 1.117 227 R CA 1.142 57.202 56.100 -0.067 0.000 0.981 227 R CB -0.784 29.464 30.300 -0.086 0.000 0.870 227 R HN 0.488 nan 8.270 nan 0.000 0.451 228 N N 0.429 119.111 118.700 -0.030 0.000 2.279 228 N HA 0.076 4.816 4.740 0.001 0.000 0.226 228 N C -0.433 175.070 175.510 -0.011 0.000 1.126 228 N CA -0.182 52.856 53.050 -0.019 0.000 0.846 228 N CB 0.435 38.912 38.487 -0.016 0.000 1.050 228 N HN -0.015 nan 8.380 nan 0.000 0.502 229 R N 0.438 120.931 120.500 -0.011 0.000 2.643 229 R HA 0.167 4.507 4.340 0.001 0.000 0.270 229 R C 0.889 177.189 176.300 -0.000 0.000 1.061 229 R CA 0.129 56.227 56.100 -0.004 0.000 1.107 229 R CB 0.790 31.087 30.300 -0.005 0.000 0.999 229 R HN 0.206 nan 8.270 nan 0.000 0.460 230 R N 0.140 120.642 120.500 0.005 0.000 2.240 230 R HA -0.007 4.334 4.340 0.001 0.000 0.203 230 R C 0.192 176.498 176.300 0.011 0.000 1.011 230 R CA 0.930 57.034 56.100 0.007 0.000 1.007 230 R CB 0.271 30.577 30.300 0.009 0.000 0.911 230 R HN 0.675 nan 8.270 nan 0.000 0.468 231 T N -1.790 112.772 114.554 0.013 0.000 2.903 231 T HA 0.362 4.712 4.350 0.001 0.000 0.299 231 T C -0.579 174.133 174.700 0.019 0.000 1.093 231 T CA -1.123 60.989 62.100 0.019 0.000 1.002 231 T CB 2.441 71.323 68.868 0.023 0.000 1.127 231 T HN -0.177 nan 8.240 nan 0.000 0.488 232 K N 1.919 122.335 120.400 0.028 0.000 2.485 232 K HA 0.275 4.596 4.320 0.001 0.000 0.277 232 K C 0.951 177.571 176.600 0.033 0.000 0.990 232 K CA -0.175 56.134 56.287 0.035 0.000 0.994 232 K CB 0.337 32.869 32.500 0.054 0.000 0.906 232 K HN 0.826 nan 8.250 nan 0.000 0.488 233 S N 1.862 117.578 115.700 0.027 0.000 2.579 233 S HA 0.042 4.512 4.470 0.001 0.000 0.275 233 S C 0.807 175.432 174.600 0.043 0.000 1.345 233 S CA -0.365 57.844 58.200 0.016 0.000 1.031 233 S CB 1.219 64.423 63.200 0.007 0.000 0.892 233 S HN 0.562 nan 8.310 nan 0.000 0.529 234 K N 0.547 120.969 120.400 0.037 0.000 2.283 234 K HA 0.106 4.426 4.320 0.001 0.000 0.202 234 K C -0.273 176.383 176.600 0.092 0.000 1.048 234 K CA 0.685 57.027 56.287 0.092 0.000 0.948 234 K CB -0.008 32.594 32.500 0.170 0.000 0.742 234 K HN 0.518 nan 8.250 nan 0.000 0.458 235 V N 1.612 121.560 119.914 0.057 0.000 2.350 235 V HA 0.089 4.209 4.120 0.001 0.000 0.285 235 V C 0.139 176.198 176.094 -0.060 0.000 1.014 235 V CA -0.648 61.598 62.300 -0.089 0.000 0.831 235 V CB 1.179 32.740 31.823 -0.436 0.000 1.000 235 V HN 0.132 nan 8.190 nan 0.000 0.433 236 F N 5.170 125.062 119.950 -0.097 0.000 2.146 236 F HA -0.182 4.346 4.527 0.002 0.000 0.298 236 F C 1.945 177.818 175.800 0.122 0.000 1.096 236 F CA 1.965 59.981 58.000 0.026 0.000 1.275 236 F CB -0.150 38.871 39.000 0.034 0.000 1.008 236 F HN 0.577 nan 8.300 nan 0.000 0.480 237 Y N 0.533 120.796 120.300 -0.062 0.000 2.139 237 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 237 Y C 0.947 176.828 175.900 -0.032 0.000 1.179 237 Y CA 2.363 60.335 58.100 -0.214 0.000 1.161 237 Y CB -0.767 37.423 38.460 -0.449 0.000 0.970 237 Y HN 0.332 nan 8.280 nan 0.000 0.511 238 W N -0.154 121.192 121.300 0.076 0.000 2.357 238 W HA 0.327 4.988 4.660 0.002 0.000 0.386 238 W C -0.641 175.843 176.519 -0.059 0.000 0.889 238 W CA -1.482 55.841 57.345 -0.037 0.000 2.425 238 W CB -1.010 28.439 29.460 -0.019 0.000 1.244 238 W HN -0.187 nan 8.180 nan 0.000 0.646 239 D N 1.978 122.406 120.400 0.045 0.000 2.382 239 D HA -0.055 4.586 4.640 0.001 0.000 0.259 239 D C 0.952 177.210 176.300 -0.070 0.000 1.224 239 D CA 0.253 54.237 54.000 -0.026 0.000 0.894 239 D CB 1.216 41.928 40.800 -0.146 0.000 1.127 239 D HN 0.066 nan 8.370 nan 0.000 0.487 240 L N 4.478 125.704 121.223 0.005 0.000 2.275 240 L HA -0.076 4.264 4.340 0.001 0.000 0.215 240 L C 2.159 179.079 176.870 0.082 0.000 1.119 240 L CA 0.948 55.802 54.840 0.024 0.000 0.790 240 L CB -0.649 41.432 42.059 0.037 0.000 0.919 240 L HN 0.584 nan 8.230 nan 0.000 0.443 241 L N -1.870 119.367 121.223 0.024 0.000 2.109 241 L HA -0.184 4.156 4.340 0.001 0.000 0.207 241 L C 2.341 179.266 176.870 0.090 0.000 1.086 241 L CA 0.909 55.774 54.840 0.041 0.000 0.760 241 L CB -0.427 41.581 42.059 -0.084 0.000 0.910 241 L HN 0.217 nan 8.230 nan 0.000 0.437 242 L N -0.796 120.354 121.223 -0.122 0.000 2.044 242 L HA -0.193 4.148 4.340 0.001 0.000 0.205 242 L C 2.530 179.188 176.870 -0.354 0.000 1.075 242 L CA 0.711 55.364 54.840 -0.312 0.000 0.747 242 L CB -0.371 41.288 42.059 -0.666 0.000 0.903 242 L HN 0.225 nan 8.230 nan 0.000 0.435 243 L N 0.257 121.271 121.223 -0.348 0.000 2.027 243 L HA -0.031 4.310 4.340 0.001 0.000 0.206 243 L C 2.388 179.343 176.870 0.141 0.000 1.074 243 L CA 2.022 56.813 54.840 -0.080 0.000 0.745 243 L CB -1.050 41.012 42.059 0.005 0.000 0.898 243 L HN 0.133 nan 8.230 nan 0.000 0.433 244 G N -0.520 108.312 108.800 0.054 0.000 2.450 244 G HA2 -0.359 3.602 3.960 0.001 0.000 0.220 244 G HA3 -0.359 3.602 3.960 0.001 0.000 0.220 244 G C 1.518 176.268 174.900 -0.250 0.000 1.130 244 G CA 0.815 45.820 45.100 -0.158 0.000 0.760 244 G HN 0.561 nan 8.290 nan 0.000 0.557 245 N N -0.120 118.622 118.700 0.071 0.000 2.043 245 N HA -0.216 4.525 4.740 0.001 0.000 0.193 245 N C 2.038 177.599 175.510 0.085 0.000 1.037 245 N CA 1.508 54.641 53.050 0.140 0.000 0.851 245 N CB -0.383 38.234 38.487 0.216 0.000 1.027 245 N HN 0.350 nan 8.380 nan 0.000 0.422 246 Y N -0.160 120.154 120.300 0.024 0.000 2.274 246 Y HA -0.114 4.437 4.550 0.001 0.000 0.290 246 Y C 1.262 177.108 175.900 -0.090 0.000 1.145 246 Y CA 1.286 59.377 58.100 -0.016 0.000 1.203 246 Y CB -0.642 37.819 38.460 0.002 0.000 0.984 246 Y HN 0.143 nan 8.280 nan 0.000 0.533 247 W N 0.689 121.839 121.300 -0.249 0.000 3.180 247 W HA 0.302 4.962 4.660 0.001 0.000 0.254 247 W C 1.500 177.820 176.519 -0.332 0.000 1.318 247 W CA 1.015 58.172 57.345 -0.314 0.000 1.608 247 W CB -0.335 29.017 29.460 -0.179 0.000 1.124 247 W HN 0.220 nan 8.180 nan 0.000 0.694 248 G N -0.072 108.611 108.800 -0.196 0.000 2.314 248 G HA2 -0.322 3.639 3.960 0.001 0.000 0.292 248 G HA3 -0.322 3.639 3.960 0.001 0.000 0.292 248 G C 0.477 175.256 174.900 -0.201 0.000 1.059 248 G CA 0.206 45.174 45.100 -0.220 0.000 0.982 248 G HN 0.352 nan 8.290 nan 0.000 0.505 249 C N -1.054 118.024 119.300 -0.370 0.000 2.634 249 C HA 0.409 4.870 4.460 0.001 0.000 0.268 249 C C 1.158 175.904 174.990 -0.406 0.000 1.322 249 C CA 0.160 58.897 59.018 -0.469 0.000 1.737 249 C CB -0.845 26.445 27.740 -0.750 0.000 1.976 249 C HN 0.594 nan 8.230 nan 0.000 0.547 250 Y N 0.067 120.369 120.300 0.003 0.000 2.621 250 Y HA 0.325 4.875 4.550 0.000 0.000 0.334 250 Y C 0.154 176.050 175.900 -0.007 0.000 1.074 250 Y CA -1.161 56.939 58.100 -0.001 0.000 1.149 250 Y CB 0.502 38.962 38.460 0.001 0.000 1.302 250 Y HN -0.066 nan 8.280 nan 0.000 0.501 251 D N 2.384 122.890 120.400 0.176 0.000 2.688 251 D HA 0.110 4.750 4.640 0.001 0.000 0.228 251 D C -0.799 175.554 176.300 0.087 0.000 1.116 251 D CA 0.379 54.432 54.000 0.089 0.000 1.023 251 D CB -0.327 40.509 40.800 0.060 0.000 1.100 251 D HN 0.599 nan 8.370 nan 0.000 0.487 252 E N 0.920 121.181 120.200 0.101 0.000 2.383 252 E HA 0.369 4.720 4.350 0.001 0.000 0.275 252 E C -2.500 174.140 176.600 0.067 0.000 0.918 252 E CA -1.905 54.549 56.400 0.090 0.000 0.764 252 E CB 1.948 31.724 29.700 0.127 0.000 1.252 252 E HN -0.026 nan 8.360 nan 0.000 0.449 253 P HA 0.063 nan 4.420 nan 0.000 0.271 253 P C -0.904 176.462 177.300 0.110 0.000 1.216 253 P CA -0.232 62.908 63.100 0.067 0.000 0.776 253 P CB 0.612 32.354 31.700 0.070 0.000 0.881 254 K N 3.143 123.610 120.400 0.112 0.000 2.451 254 K HA 0.128 4.448 4.320 0.001 0.000 0.280 254 K C 0.569 177.430 176.600 0.433 0.000 1.020 254 K CA 0.228 56.644 56.287 0.214 0.000 1.008 254 K CB 0.462 32.999 32.500 0.062 0.000 0.917 254 K HN 0.399 nan 8.250 nan 0.000 0.478 255 R N 1.665 122.429 120.500 0.440 0.000 2.778 255 R HA 0.161 4.502 4.340 0.001 0.000 0.277 255 R C -0.730 175.932 176.300 0.604 0.000 0.977 255 R CA -1.050 55.341 56.100 0.486 0.000 0.950 255 R CB 0.821 31.294 30.300 0.289 0.000 1.165 255 R HN 0.488 nan 8.270 nan 0.000 0.474 256 Y N 2.535 123.124 120.300 0.483 0.000 2.717 256 Y HA -0.132 4.418 4.550 0.000 0.000 0.330 256 Y C 0.604 176.623 175.900 0.198 0.000 1.217 256 Y CA 1.033 59.317 58.100 0.307 0.000 1.506 256 Y CB 0.161 38.782 38.460 0.268 0.000 1.268 256 Y HN 0.615 nan 8.280 nan 0.000 0.561 257 H N 5.029 123.673 119.070 -0.710 0.000 2.311 257 H HA 0.132 4.688 4.556 0.000 0.000 0.289 257 H C -0.349 174.507 175.328 -0.788 0.000 1.022 257 H CA 0.663 56.356 56.048 -0.591 0.000 1.416 257 H CB 0.513 30.078 29.762 -0.328 0.000 1.480 257 H HN 0.792 nan 8.280 nan 0.000 0.609 258 H N -0.401 118.152 119.070 -0.862 0.000 3.008 258 H HA 0.258 4.814 4.556 0.000 0.000 0.354 258 H C -1.139 174.094 175.328 -0.158 0.000 1.252 258 H CA -0.708 55.040 56.048 -0.500 0.000 1.117 258 H CB 1.090 30.665 29.762 -0.311 0.000 1.857 258 H HN 0.036 nan 8.280 nan 0.000 0.547 259 T N 2.466 117.103 114.554 0.137 0.000 2.834 259 T HA 0.317 4.667 4.350 0.001 0.000 0.298 259 T C 0.999 175.734 174.700 0.058 0.000 0.966 259 T CA -0.314 61.823 62.100 0.063 0.000 1.141 259 T CB 0.205 69.155 68.868 0.136 0.000 0.905 259 T HN 0.500 nan 8.240 nan 0.000 0.535 260 V N 0.941 120.816 119.914 -0.065 0.000 3.262 260 V HA 0.838 4.958 4.120 0.001 0.000 0.313 260 V C 0.464 176.594 176.094 0.060 0.000 1.070 260 V CA -1.426 60.914 62.300 0.066 0.000 1.049 260 V CB 0.815 32.675 31.823 0.061 0.000 1.157 260 V HN 0.888 nan 8.190 nan 0.000 0.454 261 A N 1.236 124.105 122.820 0.082 0.000 2.774 261 A HA 0.490 4.810 4.320 0.001 0.000 0.326 261 A C 1.336 178.838 177.584 -0.136 0.000 1.478 261 A CA 0.131 52.177 52.037 0.014 0.000 1.099 261 A CB -0.631 18.410 19.000 0.068 0.000 1.148 261 A HN 1.053 nan 8.150 nan 0.000 0.519 262 S N 2.177 117.727 115.700 -0.250 0.000 2.380 262 S HA -0.237 4.234 4.470 0.001 0.000 0.229 262 S C 1.801 175.773 174.600 -1.046 0.000 1.043 262 S CA 1.854 59.660 58.200 -0.656 0.000 1.038 262 S CB -0.397 62.489 63.200 -0.524 0.000 0.872 262 S HN 0.851 nan 8.310 nan 0.000 0.456 263 N N 1.744 120.172 118.700 -0.453 0.000 2.120 263 N HA -0.001 4.740 4.740 0.001 0.000 0.188 263 N C 1.766 177.219 175.510 -0.095 0.000 1.024 263 N CA 1.095 54.046 53.050 -0.165 0.000 0.852 263 N CB -0.437 38.072 38.487 0.036 0.000 1.003 263 N HN 0.371 nan 8.380 nan 0.000 0.424 264 L N 0.992 122.168 121.223 -0.079 0.000 2.141 264 L HA -0.054 4.287 4.340 0.001 0.000 0.209 264 L C 2.280 179.140 176.870 -0.015 0.000 1.094 264 L CA 0.695 55.532 54.840 -0.005 0.000 0.763 264 L CB -0.316 41.763 42.059 0.034 0.000 0.908 264 L HN 0.086 nan 8.230 nan 0.000 0.437 265 I N -0.792 119.705 120.570 -0.122 0.000 2.252 265 I HA -0.286 3.885 4.170 0.001 0.000 0.245 265 I C 2.345 178.467 176.117 0.008 0.000 1.102 265 I CA 1.445 62.705 61.300 -0.066 0.000 1.385 265 I CB -0.311 37.612 38.000 -0.128 0.000 1.064 265 I HN 0.091 nan 8.210 nan 0.000 0.414 266 F N 0.976 120.956 119.950 0.050 0.000 2.091 266 F HA -0.308 4.219 4.527 0.001 0.000 0.299 266 F C 2.722 178.544 175.800 0.035 0.000 1.103 266 F CA 0.817 58.837 58.000 0.034 0.000 1.228 266 F CB -0.657 38.357 39.000 0.024 0.000 0.984 266 F HN 0.059 nan 8.300 nan 0.000 0.477 267 A N 0.332 123.278 122.820 0.210 0.000 1.877 267 A HA -0.202 4.118 4.320 0.001 0.000 0.216 267 A C 2.051 179.692 177.584 0.096 0.000 1.186 267 A CA 1.664 53.780 52.037 0.131 0.000 0.620 267 A CB -1.050 18.010 19.000 0.099 0.000 0.822 267 A HN 0.358 nan 8.150 nan 0.000 0.443 268 L N -0.294 120.981 121.223 0.088 0.000 2.046 268 L HA -0.146 4.194 4.340 0.001 0.000 0.208 268 L C 2.473 179.387 176.870 0.072 0.000 1.077 268 L CA 2.159 57.040 54.840 0.068 0.000 0.747 268 L CB -0.605 41.499 42.059 0.074 0.000 0.896 268 L HN 0.394 nan 8.230 nan 0.000 0.432 269 R N -0.021 120.542 120.500 0.104 0.000 2.094 269 R HA -0.183 4.157 4.340 0.001 0.000 0.239 269 R C 2.049 178.392 176.300 0.071 0.000 1.137 269 R CA 1.979 58.138 56.100 0.099 0.000 0.943 269 R CB -0.482 29.900 30.300 0.137 0.000 0.850 269 R HN 0.494 nan 8.270 nan 0.000 0.433 270 E N 0.106 120.351 120.200 0.076 0.000 2.110 270 E HA -0.125 4.226 4.350 0.001 0.000 0.193 270 E C 1.903 178.524 176.600 0.036 0.000 0.988 270 E CA 1.161 57.591 56.400 0.050 0.000 0.804 270 E CB -0.249 29.482 29.700 0.051 0.000 0.745 270 E HN 0.422 nan 8.360 nan 0.000 0.458 271 A N 1.359 124.201 122.820 0.037 0.000 1.877 271 A HA -0.139 4.182 4.320 0.001 0.000 0.216 271 A C 2.396 179.989 177.584 0.014 0.000 1.186 271 A CA 1.088 53.137 52.037 0.020 0.000 0.620 271 A CB -0.729 18.279 19.000 0.014 0.000 0.822 271 A HN 0.160 nan 8.150 nan 0.000 0.443 272 L N -0.645 120.588 121.223 0.017 0.000 2.046 272 L HA -0.200 4.141 4.340 0.001 0.000 0.208 272 L C 3.103 179.991 176.870 0.030 0.000 1.077 272 L CA 1.087 55.940 54.840 0.021 0.000 0.747 272 L CB -0.696 41.376 42.059 0.021 0.000 0.896 272 L HN 0.419 nan 8.230 nan 0.000 0.432 273 A N -0.280 122.553 122.820 0.022 0.000 1.892 273 A HA -0.313 4.007 4.320 0.001 0.000 0.218 273 A C 2.260 179.849 177.584 0.008 0.000 1.188 273 A CA 2.051 54.093 52.037 0.008 0.000 0.631 273 A CB -0.616 18.389 19.000 0.008 0.000 0.822 273 A HN 0.513 nan 8.150 nan 0.000 0.447 274 Q N -1.029 118.779 119.800 0.014 0.000 2.061 274 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 274 Q C 2.137 178.150 176.000 0.022 0.000 0.984 274 Q CA 1.799 57.610 55.803 0.013 0.000 0.846 274 Q CB -0.455 28.290 28.738 0.011 0.000 0.902 274 Q HN 0.921 nan 8.270 nan 0.000 0.421 275 I N -1.347 119.244 120.570 0.035 0.000 2.546 275 I HA -0.044 4.126 4.170 0.001 0.000 0.255 275 I C 1.989 178.185 176.117 0.131 0.000 1.163 275 I CA 1.334 62.671 61.300 0.062 0.000 1.457 275 I CB -0.195 37.827 38.000 0.037 0.000 1.092 275 I HN 0.015 nan 8.210 nan 0.000 0.434 276 A N 0.910 123.784 122.820 0.090 0.000 1.877 276 A HA -0.190 4.130 4.320 0.001 0.000 0.216 276 A C 2.226 179.791 177.584 -0.031 0.000 1.186 276 A CA 1.981 54.011 52.037 -0.011 0.000 0.620 276 A CB -0.879 18.055 19.000 -0.111 0.000 0.822 276 A HN 0.584 nan 8.150 nan 0.000 0.443 277 E N -0.780 119.411 120.200 -0.015 0.000 2.110 277 E HA -0.201 4.150 4.350 0.001 0.000 0.193 277 E C 2.016 178.617 176.600 0.002 0.000 0.988 277 E CA 1.403 57.794 56.400 -0.016 0.000 0.804 277 E CB -0.048 29.645 29.700 -0.012 0.000 0.745 277 E HN 0.808 nan 8.360 nan 0.000 0.458 278 E N -0.243 119.970 120.200 0.021 0.000 2.250 278 E HA 0.039 4.389 4.350 0.001 0.000 0.192 278 E C 0.201 176.832 176.600 0.050 0.000 0.986 278 E CA 0.542 56.958 56.400 0.027 0.000 0.849 278 E CB 0.356 30.070 29.700 0.023 0.000 0.797 278 E HN 0.192 nan 8.360 nan 0.000 0.482 279 G N 0.696 109.552 108.800 0.093 0.000 2.879 279 G HA2 -0.236 3.724 3.960 0.001 0.000 0.686 279 G HA3 -0.236 3.724 3.960 0.001 0.000 0.686 279 G C 0.288 175.273 174.900 0.142 0.000 1.115 279 G CA -0.139 45.061 45.100 0.167 0.000 0.770 279 G HN 0.207 nan 8.290 nan 0.000 0.601 280 L N 0.634 121.959 121.223 0.169 0.000 1.976 280 L HA -0.195 4.145 4.340 0.001 0.000 0.223 280 L C 2.902 179.761 176.870 -0.018 0.000 1.081 280 L CA 2.646 57.461 54.840 -0.041 0.000 0.784 280 L CB -0.281 41.627 42.059 -0.250 0.000 0.896 280 L HN 0.926 nan 8.230 nan 0.000 0.438 281 E N -0.255 119.954 120.200 0.015 0.000 2.097 281 E HA -0.257 4.093 4.350 0.001 0.000 0.196 281 E C 1.880 178.491 176.600 0.018 0.000 1.000 281 E CA 1.493 57.905 56.400 0.020 0.000 0.804 281 E CB 0.017 29.744 29.700 0.044 0.000 0.740 281 E HN 0.521 nan 8.360 nan 0.000 0.454 282 N N 0.270 118.985 118.700 0.025 0.000 2.244 282 N HA -0.133 4.607 4.740 0.001 0.000 0.183 282 N C 1.829 177.343 175.510 0.006 0.000 1.016 282 N CA 0.734 53.794 53.050 0.018 0.000 0.866 282 N CB -0.143 38.357 38.487 0.022 0.000 0.980 282 N HN 0.304 nan 8.380 nan 0.000 0.430 283 Q N 0.724 120.526 119.800 0.002 0.000 2.046 283 Q HA 0.004 4.345 4.340 0.001 0.000 0.200 283 Q C 2.249 178.237 176.000 -0.019 0.000 0.975 283 Q CA 0.817 56.613 55.803 -0.011 0.000 0.836 283 Q CB -0.074 28.654 28.738 -0.017 0.000 0.896 283 Q HN 0.390 nan 8.270 nan 0.000 0.428 284 I N 0.714 121.271 120.570 -0.022 0.000 2.208 284 I HA -0.307 3.863 4.170 0.001 0.000 0.245 284 I C 2.331 178.444 176.117 -0.007 0.000 1.097 284 I CA 1.266 62.556 61.300 -0.017 0.000 1.363 284 I CB -0.183 37.808 38.000 -0.014 0.000 1.051 284 I HN 0.122 nan 8.210 nan 0.000 0.413 285 K N 0.385 120.784 120.400 -0.001 0.000 2.057 285 K HA -0.197 4.124 4.320 0.001 0.000 0.207 285 K C 2.299 178.892 176.600 -0.012 0.000 1.049 285 K CA 1.276 57.563 56.287 0.001 0.000 0.931 285 K CB -0.153 32.352 32.500 0.007 0.000 0.714 285 K HN 0.128 nan 8.250 nan 0.000 0.440 286 R N 0.937 121.428 120.500 -0.014 0.000 2.105 286 R HA -0.118 4.222 4.340 0.001 0.000 0.239 286 R C 2.105 178.383 176.300 -0.036 0.000 1.135 286 R CA 1.487 57.574 56.100 -0.022 0.000 0.967 286 R CB 0.079 30.368 30.300 -0.018 0.000 0.861 286 R HN 0.116 nan 8.270 nan 0.000 0.442 287 R N -0.193 120.285 120.500 -0.037 0.000 2.073 287 R HA -0.045 4.295 4.340 0.001 0.000 0.229 287 R C 2.360 178.619 176.300 -0.067 0.000 1.120 287 R CA 1.372 57.441 56.100 -0.053 0.000 0.967 287 R CB -0.344 29.929 30.300 -0.045 0.000 0.862 287 R HN 0.263 nan 8.270 nan 0.000 0.436 288 I N 1.322 121.864 120.570 -0.045 0.000 2.163 288 I HA -0.284 3.886 4.170 0.001 0.000 0.243 288 I C 2.081 178.149 176.117 -0.082 0.000 1.085 288 I CA 1.579 62.850 61.300 -0.048 0.000 1.347 288 I CB -0.195 37.801 38.000 -0.008 0.000 1.044 288 I HN 0.186 nan 8.210 nan 0.000 0.408 289 E N -0.207 119.955 120.200 -0.063 0.000 2.118 289 E HA -0.237 4.113 4.350 0.001 0.000 0.195 289 E C 2.309 178.846 176.600 -0.106 0.000 0.992 289 E CA 1.640 57.999 56.400 -0.069 0.000 0.804 289 E CB -0.193 29.482 29.700 -0.042 0.000 0.741 289 E HN 0.539 nan 8.360 nan 0.000 0.458 290 C N 0.370 119.603 119.300 -0.111 0.000 2.429 290 C HA -0.079 4.382 4.460 0.001 0.000 0.277 290 C C 2.856 177.710 174.990 -0.227 0.000 1.262 290 C CA 0.779 59.718 59.018 -0.131 0.000 1.733 290 C CB -0.936 26.741 27.740 -0.104 0.000 2.010 290 C HN 0.542 nan 8.230 nan 0.000 0.483 291 A N -0.254 122.383 122.820 -0.305 0.000 1.902 291 A HA -0.208 4.113 4.320 0.001 0.000 0.217 291 A C 2.150 179.155 177.584 -0.964 0.000 1.181 291 A CA 1.561 53.229 52.037 -0.616 0.000 0.623 291 A CB -0.510 18.170 19.000 -0.534 0.000 0.818 291 A HN 0.607 nan 8.150 nan 0.000 0.443 292 Q N -0.110 119.381 119.800 -0.515 0.000 2.030 292 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 292 Q C 2.116 178.006 176.000 -0.184 0.000 0.986 292 Q CA 1.715 57.350 55.803 -0.281 0.000 0.843 292 Q CB -0.569 28.108 28.738 -0.102 0.000 0.904 292 Q HN 0.779 nan 8.270 nan 0.000 0.420 293 I N 0.520 120.997 120.570 -0.155 0.000 2.264 293 I HA -0.268 3.902 4.170 0.001 0.000 0.248 293 I C 2.380 178.446 176.117 -0.085 0.000 1.111 293 I CA 0.714 61.963 61.300 -0.085 0.000 1.382 293 I CB -0.285 37.678 38.000 -0.062 0.000 1.060 293 I HN 0.179 nan 8.210 nan 0.000 0.418 294 L N 0.118 121.233 121.223 -0.179 0.000 2.027 294 L HA -0.251 4.089 4.340 0.001 0.000 0.206 294 L C 2.656 179.537 176.870 0.018 0.000 1.074 294 L CA 1.993 56.757 54.840 -0.128 0.000 0.745 294 L CB -0.508 41.412 42.059 -0.231 0.000 0.898 294 L HN 0.261 nan 8.230 nan 0.000 0.433 295 Y N 0.358 120.646 120.300 -0.021 0.000 2.128 295 Y HA -0.315 4.235 4.550 0.001 0.000 0.284 295 Y C 2.661 178.562 175.900 0.002 0.000 1.154 295 Y CA 1.153 59.247 58.100 -0.009 0.000 1.149 295 Y CB -0.239 38.218 38.460 -0.005 0.000 0.976 295 Y HN 0.320 nan 8.280 nan 0.000 0.505 296 E N 0.022 120.311 120.200 0.148 0.000 2.038 296 E HA -0.192 4.159 4.350 0.001 0.000 0.195 296 E C 2.521 179.166 176.600 0.075 0.000 1.000 296 E CA 1.007 57.462 56.400 0.091 0.000 0.803 296 E CB -0.470 29.263 29.700 0.054 0.000 0.750 296 E HN 0.546 nan 8.360 nan 0.000 0.448 297 G N 0.883 109.717 108.800 0.057 0.000 2.422 297 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 297 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 297 G C 1.554 176.493 174.900 0.064 0.000 1.140 297 G CA 0.328 45.458 45.100 0.049 0.000 0.775 297 G HN 0.071 nan 8.290 nan 0.000 0.545 298 L N 0.529 121.794 121.223 0.071 0.000 2.072 298 L HA 0.070 4.410 4.340 0.001 0.000 0.205 298 L C 3.178 180.112 176.870 0.106 0.000 1.079 298 L CA 0.876 55.760 54.840 0.073 0.000 0.752 298 L CB -0.669 41.429 42.059 0.065 0.000 0.906 298 L HN 0.318 nan 8.230 nan 0.000 0.436 299 G N -0.033 108.827 108.800 0.100 0.000 2.491 299 G HA2 -0.300 3.661 3.960 0.001 0.000 0.218 299 G HA3 -0.300 3.661 3.960 0.001 0.000 0.218 299 G C 1.621 176.585 174.900 0.107 0.000 1.180 299 G CA 0.618 45.774 45.100 0.093 0.000 0.774 299 G HN 0.235 nan 8.290 nan 0.000 0.562 300 K N -0.503 119.957 120.400 0.099 0.000 2.360 300 K HA 0.063 4.384 4.320 0.001 0.000 0.201 300 K C 2.164 178.860 176.600 0.161 0.000 1.046 300 K CA 0.749 57.097 56.287 0.102 0.000 0.940 300 K CB -0.136 32.406 32.500 0.070 0.000 0.748 300 K HN 0.347 nan 8.250 nan 0.000 0.465 301 M N -1.090 118.639 119.600 0.215 0.000 2.428 301 M HA 0.100 4.580 4.480 0.001 0.000 0.239 301 M C 0.688 177.231 176.300 0.405 0.000 1.121 301 M CA 0.302 55.847 55.300 0.407 0.000 1.019 301 M CB 1.162 34.020 32.600 0.430 0.000 1.485 301 M HN 0.292 nan 8.290 nan 0.000 0.484 302 G N 1.770 110.718 108.800 0.246 0.000 2.143 302 G HA2 -0.241 3.719 3.960 0.001 0.000 0.248 302 G HA3 -0.241 3.719 3.960 0.001 0.000 0.248 302 G C -0.151 174.876 174.900 0.213 0.000 0.991 302 G CA -0.112 45.104 45.100 0.194 0.000 0.689 302 G HN 0.405 nan 8.290 nan 0.000 0.522 303 L N 0.146 121.492 121.223 0.205 0.000 2.325 303 L HA 0.558 4.898 4.340 0.001 0.000 0.279 303 L C 0.102 177.047 176.870 0.125 0.000 1.054 303 L CA -0.830 54.120 54.840 0.184 0.000 0.804 303 L CB 1.302 43.467 42.059 0.177 0.000 1.200 303 L HN 0.059 nan 8.230 nan 0.000 0.436 304 D N 2.015 122.487 120.400 0.121 0.000 2.193 304 D HA 0.515 5.156 4.640 0.001 0.000 0.249 304 D C -0.549 175.801 176.300 0.083 0.000 1.034 304 D CA -0.142 53.905 54.000 0.079 0.000 0.902 304 D CB 1.639 42.477 40.800 0.064 0.000 1.182 304 D HN 0.217 nan 8.370 nan 0.000 0.436 305 I N 2.729 123.323 120.570 0.040 0.000 2.412 305 I HA 0.152 4.323 4.170 0.001 0.000 0.296 305 I C 0.594 176.751 176.117 0.066 0.000 0.987 305 I CA -0.664 60.665 61.300 0.049 0.000 1.180 305 I CB 1.415 39.387 38.000 -0.047 0.000 1.340 305 I HN 0.486 nan 8.210 nan 0.000 0.455 306 F N 6.077 126.017 119.950 -0.017 0.000 2.102 306 F HA -0.067 4.460 4.527 0.001 0.000 0.298 306 F C 1.087 176.869 175.800 -0.029 0.000 1.105 306 F CA 1.208 59.196 58.000 -0.021 0.000 1.239 306 F CB 0.320 39.310 39.000 -0.017 0.000 0.991 306 F HN 0.097 nan 8.300 nan 0.000 0.474 307 V N 2.574 122.547 119.914 0.098 0.000 2.356 307 V HA 0.048 4.168 4.120 0.001 0.000 0.258 307 V C 0.987 177.039 176.094 -0.069 0.000 1.065 307 V CA -0.232 62.062 62.300 -0.010 0.000 0.935 307 V CB 0.790 32.665 31.823 0.086 0.000 1.061 307 V HN 0.160 nan 8.190 nan 0.000 0.484 308 K N 3.449 123.782 120.400 -0.111 0.000 2.057 308 K HA -0.078 4.243 4.320 0.001 0.000 0.206 308 K C 0.965 177.508 176.600 -0.095 0.000 1.050 308 K CA 0.986 57.211 56.287 -0.104 0.000 0.935 308 K CB -0.071 32.365 32.500 -0.108 0.000 0.715 308 K HN 0.689 nan 8.250 nan 0.000 0.439 309 D N 0.022 120.387 120.400 -0.059 0.000 2.339 309 D HA 0.057 4.697 4.640 0.001 0.000 0.256 309 D C -1.953 174.272 176.300 -0.126 0.000 1.214 309 D CA -2.202 51.746 54.000 -0.086 0.000 0.877 309 D CB 1.408 42.175 40.800 -0.054 0.000 1.111 309 D HN -0.035 nan 8.370 nan 0.000 0.478 310 P HA -0.103 nan 4.420 nan 0.000 0.220 310 P C 1.276 178.507 177.300 -0.116 0.000 1.148 310 P CA 0.640 63.645 63.100 -0.159 0.000 0.803 310 P CB 0.148 31.771 31.700 -0.128 0.000 0.782 311 R N -0.370 120.013 120.500 -0.196 0.000 2.193 311 R HA -0.140 4.200 4.340 0.001 0.000 0.229 311 R C 1.219 177.423 176.300 -0.160 0.000 1.110 311 R CA 1.387 57.360 56.100 -0.212 0.000 0.988 311 R CB -0.513 29.596 30.300 -0.318 0.000 0.871 311 R HN 0.351 nan 8.270 nan 0.000 0.458 312 H N -0.879 118.181 119.070 -0.017 0.000 2.539 312 H HA 0.202 4.758 4.556 0.001 0.000 0.269 312 H C 0.078 175.408 175.328 0.004 0.000 0.980 312 H CA -0.427 55.615 56.048 -0.011 0.000 1.152 312 H CB 0.409 30.154 29.762 -0.028 0.000 1.407 312 H HN -0.061 nan 8.280 nan 0.000 0.564 313 R N 1.486 122.043 120.500 0.095 0.000 2.491 313 R HA 0.120 4.461 4.340 0.001 0.000 0.283 313 R C -0.701 175.660 176.300 0.102 0.000 1.072 313 R CA -0.619 55.535 56.100 0.090 0.000 1.048 313 R CB 0.887 31.220 30.300 0.056 0.000 0.983 313 R HN 0.060 nan 8.270 nan 0.000 0.450 314 L N 6.372 127.647 121.223 0.086 0.000 2.313 314 L HA 0.261 4.601 4.340 0.001 0.000 0.282 314 L C -1.971 174.949 176.870 0.085 0.000 1.092 314 L CA -1.766 53.105 54.840 0.052 0.000 0.831 314 L CB 1.309 43.379 42.059 0.019 0.000 1.159 314 L HN 0.476 nan 8.230 nan 0.000 0.442 315 P HA -0.115 nan 4.420 nan 0.000 0.218 315 P C 1.200 178.501 177.300 0.003 0.000 1.149 315 P CA 1.574 64.703 63.100 0.049 0.000 0.817 315 P CB -0.019 31.685 31.700 0.006 0.000 0.785 316 T N -4.463 110.088 114.554 -0.005 0.000 3.055 316 T HA 0.099 4.449 4.350 0.001 0.000 0.265 316 T C 0.573 175.266 174.700 -0.013 0.000 1.111 316 T CA 0.298 62.383 62.100 -0.024 0.000 1.118 316 T CB -0.488 68.361 68.868 -0.032 0.000 0.909 316 T HN -0.164 nan 8.240 nan 0.000 0.501 317 V N 1.242 121.167 119.914 0.017 0.000 2.668 317 V HA 0.528 4.648 4.120 0.001 0.000 0.304 317 V C -0.783 175.348 176.094 0.062 0.000 1.071 317 V CA -0.828 61.491 62.300 0.031 0.000 0.894 317 V CB 2.125 33.977 31.823 0.048 0.000 1.008 317 V HN 0.305 nan 8.190 nan 0.000 0.425 318 T N 2.837 117.426 114.554 0.058 0.000 2.841 318 T HA 0.589 4.939 4.350 0.001 0.000 0.285 318 T C 0.275 175.023 174.700 0.081 0.000 0.991 318 T CA -0.469 61.691 62.100 0.101 0.000 0.966 318 T CB 1.781 70.735 68.868 0.143 0.000 0.962 318 T HN 0.974 nan 8.240 nan 0.000 0.438 319 G N 2.544 111.403 108.800 0.098 0.000 2.333 319 G HA2 0.570 4.530 3.960 0.001 0.000 0.290 319 G HA3 0.570 4.530 3.960 0.001 0.000 0.290 319 G C -0.265 174.726 174.900 0.152 0.000 1.150 319 G CA -0.546 44.610 45.100 0.093 0.000 0.895 319 G HN 0.776 nan 8.290 nan 0.000 0.444 320 I N 4.076 124.759 120.570 0.188 0.000 2.307 320 I HA 0.149 4.319 4.170 0.001 0.000 0.289 320 I C 0.213 176.522 176.117 0.319 0.000 1.021 320 I CA -0.749 60.703 61.300 0.254 0.000 1.224 320 I CB 1.344 39.503 38.000 0.264 0.000 1.376 320 I HN 0.155 nan 8.210 nan 0.000 0.470 321 M N 6.439 126.173 119.600 0.223 0.000 2.238 321 M HA 0.224 4.704 4.480 0.001 0.000 0.350 321 M C 0.069 176.445 176.300 0.127 0.000 1.321 321 M CA -0.141 55.238 55.300 0.132 0.000 1.097 321 M CB 0.197 32.866 32.600 0.115 0.000 1.713 321 M HN 0.331 nan 8.290 nan 0.000 0.455 322 I N 4.894 125.389 120.570 -0.124 0.000 2.517 322 I HA 0.149 4.319 4.170 0.001 0.000 0.285 322 I C -1.934 174.169 176.117 -0.023 0.000 1.106 322 I CA -1.646 59.510 61.300 -0.240 0.000 1.402 322 I CB -0.410 37.341 38.000 -0.415 0.000 1.399 322 I HN 0.305 nan 8.210 nan 0.000 0.535 323 P HA 0.131 nan 4.420 nan 0.000 0.272 323 P C 0.720 178.047 177.300 0.045 0.000 1.223 323 P CA -0.469 62.683 63.100 0.088 0.000 0.784 323 P CB 0.854 32.641 31.700 0.145 0.000 0.923 324 K N 2.116 122.553 120.400 0.063 0.000 2.052 324 K HA -0.196 4.124 4.320 0.001 0.000 0.215 324 K C 1.899 178.519 176.600 0.032 0.000 1.053 324 K CA 2.500 58.810 56.287 0.038 0.000 0.934 324 K CB -1.329 31.195 32.500 0.040 0.000 0.717 324 K HN 0.633 nan 8.250 nan 0.000 0.450 325 G N -0.635 108.197 108.800 0.054 0.000 2.776 325 G HA2 0.084 4.044 3.960 0.001 0.000 0.209 325 G HA3 0.084 4.044 3.960 0.001 0.000 0.209 325 G C -0.239 174.679 174.900 0.031 0.000 1.145 325 G CA 0.366 45.500 45.100 0.056 0.000 0.791 325 G HN 0.157 nan 8.290 nan 0.000 0.530 326 V N 0.394 120.276 119.914 -0.054 0.000 2.630 326 V HA 0.325 4.445 4.120 0.001 0.000 0.305 326 V C -0.815 175.218 176.094 -0.102 0.000 1.046 326 V CA -1.201 60.951 62.300 -0.248 0.000 0.934 326 V CB 2.094 33.703 31.823 -0.357 0.000 1.003 326 V HN 0.084 nan 8.190 nan 0.000 0.451 327 D N 3.733 124.121 120.400 -0.021 0.000 2.428 327 D HA 0.110 4.750 4.640 0.001 0.000 0.221 327 D C 1.060 177.457 176.300 0.161 0.000 1.123 327 D CA -0.709 53.365 54.000 0.123 0.000 0.869 327 D CB 0.649 41.587 40.800 0.230 0.000 1.032 327 D HN 0.703 nan 8.370 nan 0.000 0.506 328 W N 3.265 124.571 121.300 0.009 0.000 2.358 328 W HA -0.156 4.504 4.660 0.001 0.000 0.303 328 W C 1.163 177.898 176.519 0.361 0.000 1.208 328 W CA 0.007 57.366 57.345 0.024 0.000 1.274 328 W CB -1.145 27.942 29.460 -0.622 0.000 1.138 328 W HN 0.473 nan 8.180 nan 0.000 0.515 329 W N 2.858 123.668 121.300 -0.817 0.000 2.402 329 W HA -0.128 4.532 4.660 0.001 0.000 0.286 329 W C 2.538 178.945 176.519 -0.187 0.000 1.221 329 W CA 2.497 59.361 57.345 -0.801 0.000 1.257 329 W CB -0.290 28.489 29.460 -1.135 0.000 1.120 329 W HN -0.248 nan 8.180 nan 0.000 0.551 330 K N -0.010 120.426 120.400 0.061 0.000 2.097 330 K HA -0.111 4.209 4.320 0.001 0.000 0.205 330 K C 1.753 178.351 176.600 -0.002 0.000 1.050 330 K CA 1.804 58.110 56.287 0.032 0.000 0.938 330 K CB -0.685 31.906 32.500 0.151 0.000 0.718 330 K HN 0.109 nan 8.250 nan 0.000 0.442 331 V N 0.129 120.114 119.914 0.118 0.000 2.261 331 V HA -0.233 3.888 4.120 0.001 0.000 0.246 331 V C 2.077 178.156 176.094 -0.025 0.000 1.047 331 V CA 2.109 64.432 62.300 0.037 0.000 1.015 331 V CB -0.722 31.139 31.823 0.063 0.000 0.642 331 V HN 0.261 nan 8.190 nan 0.000 0.446 332 S N -0.563 115.159 115.700 0.036 0.000 2.359 332 S HA -0.269 4.202 4.470 0.001 0.000 0.224 332 S C 2.056 176.526 174.600 -0.216 0.000 1.035 332 S CA 1.475 59.658 58.200 -0.029 0.000 1.018 332 S CB -0.406 62.841 63.200 0.079 0.000 0.876 332 S HN 0.542 nan 8.310 nan 0.000 0.448 333 Q N 0.187 119.688 119.800 -0.498 0.000 2.061 333 Q HA -0.117 4.224 4.340 0.001 0.000 0.204 333 Q C 1.896 177.758 176.000 -0.229 0.000 0.984 333 Q CA 1.603 57.113 55.803 -0.489 0.000 0.846 333 Q CB -0.823 27.488 28.738 -0.711 0.000 0.902 333 Q HN 0.706 nan 8.270 nan 0.000 0.421 334 Y N 0.954 121.104 120.300 -0.249 0.000 2.128 334 Y HA -0.263 4.287 4.550 0.001 0.000 0.284 334 Y C 2.254 178.062 175.900 -0.153 0.000 1.154 334 Y CA 1.768 59.756 58.100 -0.187 0.000 1.149 334 Y CB -0.336 38.032 38.460 -0.153 0.000 0.976 334 Y HN 0.147 nan 8.280 nan 0.000 0.505 335 A N -0.238 122.621 122.820 0.065 0.000 1.883 335 A HA -0.273 4.047 4.320 0.001 0.000 0.217 335 A C 2.221 179.824 177.584 0.032 0.000 1.186 335 A CA 2.173 54.282 52.037 0.120 0.000 0.624 335 A CB -0.879 18.139 19.000 0.031 0.000 0.822 335 A HN 0.564 nan 8.150 nan 0.000 0.444 336 M N 0.531 120.106 119.600 -0.042 0.000 2.077 336 M HA -0.090 4.390 4.480 0.001 0.000 0.261 336 M C 1.461 177.692 176.300 -0.116 0.000 1.070 336 M CA 1.854 57.131 55.300 -0.038 0.000 1.125 336 M CB -0.958 31.617 32.600 -0.042 0.000 1.339 336 M HN 0.407 nan 8.290 nan 0.000 0.409 337 N N 0.449 119.020 118.700 -0.215 0.000 2.289 337 N HA -0.113 4.628 4.740 0.001 0.000 0.184 337 N C 1.085 176.358 175.510 -0.394 0.000 1.016 337 N CA 1.352 54.236 53.050 -0.277 0.000 0.872 337 N CB -0.502 37.797 38.487 -0.313 0.000 0.973 337 N HN 0.572 nan 8.380 nan 0.000 0.433 338 N N -1.074 117.266 118.700 -0.601 0.000 2.348 338 N HA 0.126 4.867 4.740 0.001 0.000 0.183 338 N C 0.236 175.182 175.510 -0.941 0.000 1.094 338 N CA 0.278 52.783 53.050 -0.908 0.000 0.885 338 N CB 0.431 38.049 38.487 -1.448 0.000 1.065 338 N HN 0.222 nan 8.380 nan 0.000 0.472 339 F N 0.141 120.074 119.950 -0.028 0.000 2.856 339 F HA 0.273 4.800 4.527 0.001 0.000 0.338 339 F C 0.593 176.494 175.800 0.168 0.000 1.100 339 F CA -0.304 57.780 58.000 0.140 0.000 1.150 339 F CB 0.425 39.505 39.000 0.133 0.000 1.101 339 F HN -0.303 nan 8.300 nan 0.000 0.548 340 S N 1.683 117.484 115.700 0.168 0.000 3.641 340 S HA -0.214 4.257 4.470 0.001 0.000 0.346 340 S C -0.385 174.339 174.600 0.206 0.000 1.074 340 S CA 0.149 58.433 58.200 0.139 0.000 1.026 340 S CB -1.599 61.670 63.200 0.116 0.000 0.908 340 S HN 0.292 nan 8.310 nan 0.000 0.479 341 L N 1.831 123.189 121.223 0.225 0.000 2.287 341 L HA 0.658 4.998 4.340 0.001 0.000 0.287 341 L C -0.008 176.958 176.870 0.160 0.000 1.022 341 L CA -0.586 54.386 54.840 0.221 0.000 0.814 341 L CB 1.352 43.517 42.059 0.176 0.000 1.217 341 L HN 0.214 nan 8.230 nan 0.000 0.420 342 E N 3.997 124.316 120.200 0.198 0.000 2.104 342 E HA 0.285 4.635 4.350 0.001 0.000 0.278 342 E C -1.372 175.391 176.600 0.271 0.000 1.127 342 E CA -0.002 56.522 56.400 0.207 0.000 0.897 342 E CB 0.445 30.265 29.700 0.200 0.000 1.043 342 E HN 0.403 nan 8.360 nan 0.000 0.410 343 V N 5.864 125.924 119.914 0.243 0.000 2.275 343 V HA 0.189 4.310 4.120 0.001 0.000 0.272 343 V C -0.034 176.308 176.094 0.413 0.000 1.028 343 V CA -0.896 61.592 62.300 0.312 0.000 0.810 343 V CB 0.738 32.652 31.823 0.151 0.000 1.043 343 V HN 0.661 nan 8.190 nan 0.000 0.453 344 Q N 3.178 123.209 119.800 0.385 0.000 2.327 344 Q HA 0.549 4.890 4.340 0.001 0.000 0.254 344 Q C 0.688 176.894 176.000 0.342 0.000 0.952 344 Q CA 0.642 56.653 55.803 0.347 0.000 0.884 344 Q CB 1.462 30.346 28.738 0.242 0.000 1.224 344 Q HN 0.788 nan 8.270 nan 0.000 0.422 345 G N 1.389 110.292 108.800 0.173 0.000 2.516 345 G HA2 0.475 4.435 3.960 0.001 0.000 0.276 345 G HA3 0.475 4.435 3.960 0.001 0.000 0.276 345 G C -0.085 174.617 174.900 -0.330 0.000 1.390 345 G CA -0.375 44.440 45.100 -0.475 0.000 1.050 345 G HN 0.777 nan 8.290 nan 0.000 0.519 346 G N -1.887 106.587 108.800 -0.542 0.000 2.547 346 G HA2 0.539 4.500 3.960 0.001 0.000 0.291 346 G HA3 0.539 4.500 3.960 0.001 0.000 0.291 346 G C -1.077 173.790 174.900 -0.055 0.000 1.211 346 G CA -0.580 44.341 45.100 -0.298 0.000 0.950 346 G HN 0.578 nan 8.290 nan 0.000 0.504 347 L N -0.371 120.823 121.223 -0.047 0.000 2.513 347 L HA 0.507 4.847 4.340 0.001 0.000 0.261 347 L C 1.023 177.826 176.870 -0.111 0.000 0.945 347 L CA 0.359 55.180 54.840 -0.031 0.000 0.848 347 L CB 1.599 43.616 42.059 -0.070 0.000 1.334 347 L HN 1.174 nan 8.230 nan 0.000 0.407 348 G N 4.789 113.507 108.800 -0.137 0.000 2.660 348 G HA2 -0.320 3.640 3.960 0.001 0.000 0.321 348 G HA3 -0.320 3.640 3.960 0.001 0.000 0.321 348 G C -1.780 173.063 174.900 -0.095 0.000 1.246 348 G CA 0.486 45.486 45.100 -0.168 0.000 1.000 348 G HN 0.517 nan 8.290 nan 0.000 0.550 349 P HA -0.039 nan 4.420 nan 0.000 0.218 349 P C 1.883 179.060 177.300 -0.205 0.000 1.146 349 P CA 3.034 66.075 63.100 -0.099 0.000 0.813 349 P CB -0.303 31.337 31.700 -0.100 0.000 0.778 350 T N -6.128 108.230 114.554 -0.327 0.000 3.069 350 T HA 0.119 4.469 4.350 0.001 0.000 0.252 350 T C 0.321 174.874 174.700 -0.245 0.000 1.053 350 T CA -0.503 61.349 62.100 -0.413 0.000 0.964 350 T CB -0.973 67.572 68.868 -0.539 0.000 1.005 350 T HN -0.120 nan 8.240 nan 0.000 0.532 351 F N 3.328 123.123 119.950 -0.258 0.000 2.571 351 F HA 0.417 4.945 4.527 0.001 0.000 0.390 351 F C 1.485 177.164 175.800 -0.202 0.000 1.043 351 F CA 0.638 58.501 58.000 -0.227 0.000 1.164 351 F CB -0.328 38.583 39.000 -0.150 0.000 1.049 351 F HN 0.400 nan 8.300 nan 0.000 0.552 352 G N 4.873 113.037 108.800 -1.061 0.000 2.189 352 G HA2 -0.363 3.597 3.960 0.001 0.000 0.267 352 G HA3 -0.363 3.597 3.960 0.001 0.000 0.267 352 G C 1.156 175.778 174.900 -0.464 0.000 0.975 352 G CA 0.671 45.309 45.100 -0.770 0.000 0.644 352 G HN 0.639 nan 8.290 nan 0.000 0.537 353 K N -0.330 119.832 120.400 -0.398 0.000 2.370 353 K HA 0.598 4.918 4.320 0.001 0.000 0.194 353 K C 0.838 177.277 176.600 -0.268 0.000 1.070 353 K CA 0.941 57.089 56.287 -0.231 0.000 0.998 353 K CB 1.093 33.557 32.500 -0.059 0.000 0.911 353 K HN 0.905 nan 8.250 nan 0.000 0.533 354 A N 0.428 123.003 122.820 -0.409 0.000 2.606 354 A HA 0.506 4.826 4.320 0.001 0.000 0.293 354 A C -1.500 175.837 177.584 -0.412 0.000 1.082 354 A CA -0.851 50.998 52.037 -0.313 0.000 0.685 354 A CB 0.759 19.694 19.000 -0.108 0.000 1.284 354 A HN 0.083 nan 8.150 nan 0.000 0.408 355 W N 0.502 121.742 121.300 -0.100 0.000 2.166 355 W HA 0.608 5.268 4.660 0.001 0.000 0.364 355 W C 0.253 176.747 176.519 -0.041 0.000 1.344 355 W CA -0.278 57.036 57.345 -0.050 0.000 1.471 355 W CB 0.902 30.454 29.460 0.154 0.000 1.220 355 W HN 0.642 nan 8.180 nan 0.000 0.666 356 R N 0.595 121.251 120.500 0.259 0.000 2.532 356 R HA 0.467 4.807 4.340 0.001 0.000 0.297 356 R C -1.197 175.182 176.300 0.132 0.000 0.984 356 R CA -0.724 55.458 56.100 0.136 0.000 0.884 356 R CB 2.234 32.577 30.300 0.071 0.000 1.182 356 R HN 0.077 nan 8.270 nan 0.000 0.442 357 V N 1.466 121.400 119.914 0.033 0.000 2.513 357 V HA 0.664 4.785 4.120 0.001 0.000 0.299 357 V C 0.488 176.521 176.094 -0.103 0.000 1.035 357 V CA -0.819 61.409 62.300 -0.121 0.000 0.889 357 V CB 1.886 33.475 31.823 -0.391 0.000 0.988 357 V HN 0.924 nan 8.190 nan 0.000 0.440 358 G N 3.233 111.968 108.800 -0.107 0.000 2.415 358 G HA2 0.716 4.676 3.960 0.001 0.000 0.327 358 G HA3 0.716 4.676 3.960 0.001 0.000 0.327 358 G C -0.830 174.007 174.900 -0.106 0.000 1.182 358 G CA -0.591 44.469 45.100 -0.067 0.000 0.924 358 G HN 0.664 nan 8.290 nan 0.000 0.470 359 I N 2.522 123.040 120.570 -0.085 0.000 2.442 359 I HA 0.346 4.516 4.170 0.001 0.000 0.279 359 I C -0.115 175.973 176.117 -0.049 0.000 1.081 359 I CA 0.117 61.369 61.300 -0.081 0.000 1.197 359 I CB 0.229 38.170 38.000 -0.099 0.000 1.394 359 I HN 0.182 nan 8.210 nan 0.000 0.488 360 M N 2.508 122.089 119.600 -0.031 0.000 2.531 360 M HA 0.596 5.077 4.480 0.001 0.000 0.286 360 M C 0.714 177.009 176.300 -0.008 0.000 1.232 360 M CA -0.514 54.773 55.300 -0.021 0.000 0.877 360 M CB 2.240 34.831 32.600 -0.014 0.000 1.726 360 M HN 0.567 nan 8.290 nan 0.000 0.463 361 G N 1.056 109.850 108.800 -0.011 0.000 2.611 361 G HA2 -0.244 3.716 3.960 0.001 0.000 0.301 361 G HA3 -0.244 3.716 3.960 0.001 0.000 0.301 361 G C 0.443 175.343 174.900 0.001 0.000 1.233 361 G CA 0.441 45.540 45.100 -0.002 0.000 0.993 361 G HN 0.741 nan 8.290 nan 0.000 0.553 362 E N -0.292 119.914 120.200 0.009 0.000 2.478 362 E HA 0.050 4.400 4.350 0.001 0.000 0.198 362 E C 1.987 178.594 176.600 0.012 0.000 1.046 362 E CA 0.872 57.278 56.400 0.010 0.000 0.870 362 E CB -0.408 29.301 29.700 0.014 0.000 0.818 362 E HN 0.459 nan 8.360 nan 0.000 0.527 363 C N 0.772 120.082 119.300 0.017 0.000 2.688 363 C HA 0.210 4.670 4.460 0.001 0.000 0.297 363 C C 1.179 176.171 174.990 0.002 0.000 1.308 363 C CA -0.256 58.775 59.018 0.023 0.000 1.726 363 C CB -0.991 26.776 27.740 0.046 0.000 1.982 363 C HN 0.063 nan 8.230 nan 0.000 0.604 364 S N 1.734 117.429 115.700 -0.009 0.000 2.849 364 S HA 0.110 4.580 4.470 0.001 0.000 0.244 364 S C 0.703 175.291 174.600 -0.020 0.000 1.297 364 S CA 0.016 58.202 58.200 -0.023 0.000 1.241 364 S CB -0.476 62.708 63.200 -0.026 0.000 0.958 364 S HN 0.837 nan 8.310 nan 0.000 0.489 365 T N -3.252 111.296 114.554 -0.011 0.000 2.924 365 T HA 0.504 4.854 4.350 0.001 0.000 0.291 365 T C 1.260 175.957 174.700 -0.006 0.000 1.045 365 T CA -0.808 61.287 62.100 -0.009 0.000 1.015 365 T CB 1.235 70.100 68.868 -0.004 0.000 1.103 365 T HN -0.117 nan 8.240 nan 0.000 0.496 366 V N 1.753 121.662 119.914 -0.008 0.000 2.332 366 V HA -0.190 3.931 4.120 0.001 0.000 0.248 366 V C 2.826 178.930 176.094 0.016 0.000 1.055 366 V CA 1.998 64.295 62.300 -0.005 0.000 1.038 366 V CB -1.065 30.753 31.823 -0.008 0.000 0.651 366 V HN 0.892 nan 8.190 nan 0.000 0.450 367 Q N -0.444 119.366 119.800 0.017 0.000 2.170 367 Q HA -0.166 4.174 4.340 0.001 0.000 0.203 367 Q C 2.327 178.375 176.000 0.081 0.000 0.976 367 Q CA 1.191 57.014 55.803 0.034 0.000 0.858 367 Q CB -0.274 28.468 28.738 0.006 0.000 0.907 367 Q HN 0.365 nan 8.270 nan 0.000 0.433 368 K N 0.431 120.874 120.400 0.072 0.000 2.025 368 K HA -0.065 4.256 4.320 0.001 0.000 0.207 368 K C 1.965 178.673 176.600 0.180 0.000 1.049 368 K CA 0.912 57.276 56.287 0.127 0.000 0.933 368 K CB -0.399 32.147 32.500 0.078 0.000 0.714 368 K HN 0.158 nan 8.250 nan 0.000 0.438 369 I N 2.217 122.842 120.570 0.091 0.000 2.151 369 I HA -0.324 3.846 4.170 0.001 0.000 0.243 369 I C 2.430 178.621 176.117 0.123 0.000 1.080 369 I CA 1.481 62.822 61.300 0.069 0.000 1.339 369 I CB -0.281 37.706 38.000 -0.021 0.000 1.039 369 I HN 0.216 nan 8.210 nan 0.000 0.409 370 Q N -0.823 119.042 119.800 0.109 0.000 2.050 370 Q HA -0.237 4.103 4.340 0.001 0.000 0.202 370 Q C 2.392 178.488 176.000 0.160 0.000 0.980 370 Q CA 1.706 57.573 55.803 0.107 0.000 0.840 370 Q CB -0.774 28.010 28.738 0.077 0.000 0.898 370 Q HN 0.474 nan 8.270 nan 0.000 0.424 371 F N 1.033 121.014 119.950 0.051 0.000 2.126 371 F HA -0.295 4.232 4.527 0.001 0.000 0.299 371 F C 2.299 178.153 175.800 0.090 0.000 1.096 371 F CA 1.415 59.447 58.000 0.052 0.000 1.255 371 F CB -0.576 38.442 39.000 0.030 0.000 0.997 371 F HN 0.055 nan 8.300 nan 0.000 0.479 372 Y N 0.473 120.760 120.300 -0.021 0.000 2.097 372 Y HA -0.283 4.267 4.550 0.001 0.000 0.282 372 Y C 2.243 178.051 175.900 -0.154 0.000 1.152 372 Y CA 2.238 60.276 58.100 -0.102 0.000 1.136 372 Y CB -0.616 37.836 38.460 -0.012 0.000 0.975 372 Y HN 0.082 nan 8.280 nan 0.000 0.498 373 L N -1.138 120.154 121.223 0.114 0.000 2.013 373 L HA -0.298 4.042 4.340 0.001 0.000 0.212 373 L C 2.381 179.195 176.870 -0.094 0.000 1.073 373 L CA 1.986 56.845 54.840 0.032 0.000 0.753 373 L CB -1.052 41.040 42.059 0.055 0.000 0.890 373 L HN 0.373 nan 8.230 nan 0.000 0.432 374 Y N 0.827 120.966 120.300 -0.268 0.000 2.030 374 Y HA -0.272 4.278 4.550 0.001 0.000 0.274 374 Y C 2.325 177.863 175.900 -0.603 0.000 1.153 374 Y CA 1.966 59.837 58.100 -0.383 0.000 1.115 374 Y CB -0.794 37.445 38.460 -0.368 0.000 0.969 374 Y HN 0.076 nan 8.280 nan 0.000 0.488 375 G N -1.149 107.041 108.800 -1.017 0.000 2.448 375 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 375 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 375 G C 1.579 176.007 174.900 -0.786 0.000 1.135 375 G CA 0.589 44.793 45.100 -1.493 0.000 0.784 375 G HN 0.534 nan 8.290 nan 0.000 0.543 376 F N 1.668 121.174 119.950 -0.740 0.000 2.084 376 F HA -0.000 4.527 4.527 0.001 0.000 0.296 376 F C 2.667 178.218 175.800 -0.416 0.000 1.111 376 F CA 2.046 59.696 58.000 -0.583 0.000 1.224 376 F CB -0.099 38.542 39.000 -0.598 0.000 0.991 376 F HN 0.151 nan 8.300 nan 0.000 0.471 377 K N 0.266 120.562 120.400 -0.173 0.000 2.009 377 K HA -0.229 4.091 4.320 0.001 0.000 0.210 377 K C 1.914 178.327 176.600 -0.312 0.000 1.049 377 K CA 2.013 58.182 56.287 -0.196 0.000 0.929 377 K CB -0.380 31.968 32.500 -0.252 0.000 0.714 377 K HN 0.168 nan 8.250 nan 0.000 0.440 378 E N 0.684 120.613 120.200 -0.451 0.000 2.160 378 E HA -0.147 4.203 4.350 0.001 0.000 0.195 378 E C 2.179 178.668 176.600 -0.185 0.000 0.991 378 E CA 1.330 57.540 56.400 -0.315 0.000 0.810 378 E CB -0.246 29.223 29.700 -0.384 0.000 0.742 378 E HN 0.357 nan 8.360 nan 0.000 0.466 379 S N 1.016 116.601 115.700 -0.192 0.000 2.355 379 S HA -0.042 4.429 4.470 0.001 0.000 0.222 379 S C 2.044 176.411 174.600 -0.389 0.000 1.031 379 S CA 0.437 58.505 58.200 -0.219 0.000 0.993 379 S CB -0.223 62.904 63.200 -0.122 0.000 0.859 379 S HN 0.198 nan 8.310 nan 0.000 0.453 380 L N 1.305 122.272 121.223 -0.427 0.000 2.012 380 L HA -0.186 4.155 4.340 0.001 0.000 0.210 380 L C 2.554 179.392 176.870 -0.053 0.000 1.073 380 L CA 1.558 56.237 54.840 -0.268 0.000 0.748 380 L CB -0.340 41.537 42.059 -0.304 0.000 0.891 380 L HN 0.310 nan 8.230 nan 0.000 0.431 381 K N -0.319 120.079 120.400 -0.004 0.000 1.985 381 K HA -0.196 4.124 4.320 0.001 0.000 0.210 381 K C 1.977 178.534 176.600 -0.072 0.000 1.047 381 K CA 1.543 57.879 56.287 0.081 0.000 0.932 381 K CB -0.194 32.335 32.500 0.048 0.000 0.716 381 K HN 0.336 nan 8.250 nan 0.000 0.439 382 A N -0.282 122.387 122.820 -0.251 0.000 2.070 382 A HA -0.139 4.181 4.320 0.001 0.000 0.220 382 A C 2.099 179.444 177.584 -0.399 0.000 1.159 382 A CA 2.194 54.004 52.037 -0.379 0.000 0.656 382 A CB -0.598 17.972 19.000 -0.717 0.000 0.800 382 A HN 0.483 nan 8.150 nan 0.000 0.453 383 T N -2.043 112.289 114.554 -0.371 0.000 3.034 383 T HA 0.109 4.460 4.350 0.001 0.000 0.248 383 T C 0.302 174.734 174.700 -0.447 0.000 1.040 383 T CA 0.211 62.102 62.100 -0.349 0.000 1.107 383 T CB -0.086 68.637 68.868 -0.243 0.000 0.932 383 T HN 0.569 nan 8.240 nan 0.000 0.474 384 H N 1.179 120.194 119.070 -0.092 0.000 2.569 384 H HA 0.265 4.821 4.556 0.001 0.000 0.247 384 H C -2.272 173.064 175.328 0.013 0.000 1.346 384 H CA -1.477 54.558 56.048 -0.022 0.000 1.502 384 H CB 1.633 31.393 29.762 -0.002 0.000 1.512 384 H HN 0.236 nan 8.280 nan 0.000 0.502 385 P HA -0.069 nan 4.420 nan 0.000 0.231 385 P C 0.675 178.014 177.300 0.065 0.000 1.158 385 P CA 0.927 64.054 63.100 0.044 0.000 0.763 385 P CB 0.451 32.152 31.700 0.001 0.000 0.805 386 D N -2.825 117.620 120.400 0.076 0.000 2.369 386 D HA 0.023 4.664 4.640 0.001 0.000 0.211 386 D C 0.252 176.561 176.300 0.015 0.000 1.077 386 D CA -0.263 53.762 54.000 0.042 0.000 0.842 386 D CB -0.295 40.526 40.800 0.035 0.000 0.947 386 D HN 0.194 nan 8.370 nan 0.000 0.509 387 Y N 2.451 122.703 120.300 -0.080 0.000 2.497 387 Y HA 0.153 4.704 4.550 0.001 0.000 0.334 387 Y C 0.282 175.972 175.900 -0.350 0.000 1.199 387 Y CA -0.637 57.332 58.100 -0.218 0.000 1.425 387 Y CB 0.461 38.756 38.460 -0.275 0.000 1.291 387 Y HN -0.089 nan 8.280 nan 0.000 0.562 388 I N 4.392 124.238 120.570 -1.207 0.000 2.377 388 I HA 0.470 4.641 4.170 0.001 0.000 0.293 388 I C -1.395 174.133 176.117 -0.982 0.000 0.987 388 I CA -0.619 60.209 61.300 -0.786 0.000 1.185 388 I CB 0.886 38.639 38.000 -0.412 0.000 1.341 388 I HN 0.452 nan 8.210 nan 0.000 0.455 389 F N 0.000 119.830 119.950 -0.200 0.000 2.286 389 F HA 0.000 4.527 4.527 0.001 0.000 0.279 389 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 389 F CB 0.000 39.041 39.000 0.068 0.000 1.145 389 F HN 0.000 nan 8.300 nan 0.000 0.574