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 3iq1_1_D DATA FIRST_RESID -2 DATA SEQUENCE SNAXATNLIG LDTTQSQKLA NALNNLLANY QVFYXNTRGY HWNIQGKEFF DATA SEQUENCE ELHAKFEEIY TDLQLKIDEL AERILTLSAR PXHSFSGYLK AAQIKEHTDS DATA SEQUENCE IDGRSSXQGL VDGFSILLHQ QRDILELAGE TGDEGTSALX SDYIREQEKL DATA SEQUENCE VWXLNAWLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.600 174.600 0.000 0.000 1.055 -2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 -2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 -1 N N 2.931 121.631 118.700 -0.000 0.000 2.492 -1 N HA 0.534 5.274 4.740 -0.000 0.000 0.262 -1 N C 0.583 176.094 175.510 0.000 0.000 1.202 -1 N CA 0.720 53.770 53.050 0.000 0.000 0.926 -1 N CB 1.120 39.607 38.487 -0.000 0.000 1.078 -1 N HN 0.737 nan 8.380 nan 0.000 0.454 3 T N 0.417 114.971 114.554 -0.001 0.000 2.907 3 T HA 0.604 4.954 4.350 -0.000 0.000 0.292 3 T C -0.451 174.248 174.700 -0.002 0.000 1.043 3 T CA -0.143 61.956 62.100 -0.002 0.000 1.003 3 T CB 1.585 70.451 68.868 -0.003 0.000 1.084 3 T HN 0.631 nan 8.240 nan 0.000 0.483 4 N N 1.282 119.980 118.700 -0.003 0.000 2.476 4 N HA 0.339 5.079 4.740 -0.000 0.000 0.287 4 N C 1.058 176.565 175.510 -0.004 0.000 1.262 4 N CA -1.265 51.783 53.050 -0.003 0.000 0.980 4 N CB -0.038 38.447 38.487 -0.003 0.000 1.163 4 N HN 0.565 nan 8.380 nan 0.000 0.592 5 L N -0.756 120.464 121.223 -0.004 0.000 2.131 5 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 5 L C 1.848 178.714 176.870 -0.006 0.000 1.092 5 L CA 1.125 55.962 54.840 -0.005 0.000 0.759 5 L CB -0.624 41.431 42.059 -0.006 0.000 0.903 5 L HN 0.657 nan 8.230 nan 0.000 0.435 6 I N -3.487 117.080 120.570 -0.006 0.000 3.564 6 I HA 0.273 4.443 4.170 -0.000 0.000 0.294 6 I C 1.313 177.426 176.117 -0.007 0.000 1.289 6 I CA 0.672 61.968 61.300 -0.007 0.000 1.325 6 I CB -0.304 37.691 38.000 -0.009 0.000 1.039 6 I HN 0.236 nan 8.210 nan 0.000 0.474 7 G N 1.573 110.370 108.800 -0.006 0.000 2.157 7 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.239 7 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.239 7 G C 0.014 174.911 174.900 -0.005 0.000 0.982 7 G CA 0.129 45.226 45.100 -0.005 0.000 0.650 7 G HN 0.383 nan 8.290 nan 0.000 0.527 8 L N 0.099 121.318 121.223 -0.006 0.000 2.400 8 L HA 0.549 4.889 4.340 -0.000 0.000 0.264 8 L C 0.684 177.551 176.870 -0.004 0.000 1.061 8 L CA -0.888 53.949 54.840 -0.005 0.000 0.799 8 L CB 0.728 42.783 42.059 -0.007 0.000 1.240 8 L HN 0.208 nan 8.230 nan 0.000 0.461 9 D N -0.478 119.919 120.400 -0.003 0.000 2.425 9 D HA 0.001 4.641 4.640 -0.000 0.000 0.247 9 D C 0.871 177.170 176.300 -0.001 0.000 1.147 9 D CA 0.074 54.073 54.000 -0.002 0.000 0.879 9 D CB 1.236 42.035 40.800 -0.002 0.000 1.179 9 D HN 0.483 nan 8.370 nan 0.000 0.456 10 T N 2.154 116.708 114.554 -0.000 0.000 2.674 10 T HA -0.157 4.193 4.350 -0.000 0.000 0.265 10 T C 1.797 176.499 174.700 0.002 0.000 1.039 10 T CA 1.639 63.740 62.100 0.001 0.000 1.150 10 T CB -0.318 68.550 68.868 0.001 0.000 0.864 10 T HN 0.512 nan 8.240 nan 0.000 0.427 11 T N 2.319 116.874 114.554 0.002 0.000 2.684 11 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 11 T C 2.180 176.883 174.700 0.004 0.000 1.036 11 T CA 1.309 63.411 62.100 0.003 0.000 1.148 11 T CB -0.339 68.531 68.868 0.003 0.000 0.863 11 T HN 0.476 nan 8.240 nan 0.000 0.436 12 Q N 0.521 120.322 119.800 0.002 0.000 2.119 12 Q HA -0.026 4.314 4.340 -0.000 0.000 0.201 12 Q C 2.723 178.724 176.000 0.002 0.000 0.972 12 Q CA 1.280 57.083 55.803 0.001 0.000 0.847 12 Q CB -0.125 28.612 28.738 -0.001 0.000 0.903 12 Q HN 0.378 nan 8.270 nan 0.000 0.433 13 S N 0.698 116.399 115.700 0.001 0.000 2.383 13 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 13 S C 1.852 176.455 174.600 0.005 0.000 1.026 13 S CA 1.182 59.383 58.200 0.001 0.000 0.981 13 S CB -0.131 63.069 63.200 -0.001 0.000 0.818 13 S HN 0.249 nan 8.310 nan 0.000 0.472 14 Q N 2.012 121.816 119.800 0.007 0.000 2.119 14 Q HA -0.010 4.330 4.340 -0.000 0.000 0.201 14 Q C 1.930 177.938 176.000 0.014 0.000 0.972 14 Q CA 1.624 57.434 55.803 0.011 0.000 0.847 14 Q CB -0.286 28.458 28.738 0.010 0.000 0.903 14 Q HN 0.521 nan 8.270 nan 0.000 0.433 15 K N -0.501 119.906 120.400 0.011 0.000 2.026 15 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 15 K C 1.954 178.563 176.600 0.015 0.000 1.048 15 K CA 1.319 57.614 56.287 0.013 0.000 0.929 15 K CB -0.235 32.270 32.500 0.010 0.000 0.713 15 K HN 0.284 nan 8.250 nan 0.000 0.439 16 L N 0.583 121.813 121.223 0.010 0.000 2.046 16 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 16 L C 2.630 179.509 176.870 0.017 0.000 1.077 16 L CA 1.355 56.201 54.840 0.010 0.000 0.747 16 L CB -0.532 41.528 42.059 0.002 0.000 0.896 16 L HN 0.338 nan 8.230 nan 0.000 0.432 17 A N 0.058 122.888 122.820 0.017 0.000 1.940 17 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 17 A C 2.048 179.654 177.584 0.037 0.000 1.176 17 A CA 1.998 54.050 52.037 0.025 0.000 0.631 17 A CB -0.599 18.415 19.000 0.022 0.000 0.814 17 A HN 0.456 nan 8.150 nan 0.000 0.446 18 N N 0.527 119.247 118.700 0.034 0.000 2.069 18 N HA -0.128 4.612 4.740 -0.000 0.000 0.191 18 N C 1.870 177.409 175.510 0.048 0.000 1.031 18 N CA 1.756 54.830 53.050 0.040 0.000 0.852 18 N CB -0.635 37.871 38.487 0.032 0.000 1.018 18 N HN 0.482 nan 8.380 nan 0.000 0.423 19 A N 0.926 123.771 122.820 0.042 0.000 1.930 19 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 19 A C 2.381 180.003 177.584 0.063 0.000 1.175 19 A CA 0.758 52.824 52.037 0.048 0.000 0.627 19 A CB -0.658 18.364 19.000 0.037 0.000 0.815 19 A HN 0.205 nan 8.150 nan 0.000 0.443 20 L N -0.248 121.009 121.223 0.057 0.000 2.083 20 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 20 L C 2.340 179.263 176.870 0.088 0.000 1.083 20 L CA 1.005 55.885 54.840 0.067 0.000 0.752 20 L CB -0.538 41.546 42.059 0.042 0.000 0.899 20 L HN 0.368 nan 8.230 nan 0.000 0.433 21 N N 0.072 118.825 118.700 0.088 0.000 2.188 21 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 21 N C 1.610 177.199 175.510 0.133 0.000 1.018 21 N CA 1.009 54.130 53.050 0.118 0.000 0.858 21 N CB -0.262 38.289 38.487 0.107 0.000 0.989 21 N HN 0.321 nan 8.380 nan 0.000 0.426 22 N N 1.117 119.881 118.700 0.107 0.000 2.166 22 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 22 N C 1.782 177.359 175.510 0.112 0.000 1.019 22 N CA 0.348 53.459 53.050 0.103 0.000 0.856 22 N CB -0.455 38.079 38.487 0.078 0.000 0.993 22 N HN 0.192 nan 8.380 nan 0.000 0.426 23 L N 0.991 122.292 121.223 0.129 0.000 2.017 23 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 23 L C 2.085 179.105 176.870 0.250 0.000 1.073 23 L CA 1.244 56.198 54.840 0.189 0.000 0.745 23 L CB -0.927 41.264 42.059 0.220 0.000 0.894 23 L HN 0.096 nan 8.230 nan 0.000 0.432 24 L N -0.031 121.297 121.223 0.175 0.000 2.042 24 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 24 L C 2.498 179.365 176.870 -0.005 0.000 1.076 24 L CA 2.166 57.066 54.840 0.100 0.000 0.749 24 L CB -1.197 40.916 42.059 0.091 0.000 0.893 24 L HN 0.312 nan 8.230 nan 0.000 0.432 25 A N -0.456 122.406 122.820 0.069 0.000 1.883 25 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 25 A C 2.144 179.722 177.584 -0.010 0.000 1.186 25 A CA 1.950 54.020 52.037 0.055 0.000 0.624 25 A CB -0.818 18.309 19.000 0.212 0.000 0.822 25 A HN 0.616 nan 8.150 nan 0.000 0.444 26 N N -1.229 117.489 118.700 0.031 0.000 2.084 26 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 26 N C 1.601 177.089 175.510 -0.037 0.000 1.030 26 N CA 1.613 54.644 53.050 -0.031 0.000 0.849 26 N CB -0.632 37.807 38.487 -0.079 0.000 1.012 26 N HN 0.622 nan 8.380 nan 0.000 0.423 27 Y N 1.927 122.196 120.300 -0.051 0.000 2.151 27 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 27 Y C 2.613 178.497 175.900 -0.027 0.000 1.166 27 Y CA 1.439 59.537 58.100 -0.003 0.000 1.163 27 Y CB -0.093 38.346 38.460 -0.034 0.000 0.974 27 Y HN 0.126 nan 8.280 nan 0.000 0.511 28 Q N -0.648 119.131 119.800 -0.036 0.000 2.079 28 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 28 Q C 2.501 178.481 176.000 -0.033 0.000 0.974 28 Q CA 1.599 57.307 55.803 -0.158 0.000 0.840 28 Q CB -0.677 27.650 28.738 -0.686 0.000 0.898 28 Q HN 0.389 nan 8.270 nan 0.000 0.430 29 V N 0.756 120.650 119.914 -0.034 0.000 2.427 29 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 29 V C 2.055 178.146 176.094 -0.005 0.000 1.051 29 V CA 1.488 63.775 62.300 -0.022 0.000 1.048 29 V CB -0.702 31.118 31.823 -0.006 0.000 0.666 29 V HN 0.188 nan 8.190 nan 0.000 0.456 30 F N 0.137 119.982 119.950 -0.176 0.000 2.102 30 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 30 F C 1.455 177.097 175.800 -0.263 0.000 1.105 30 F CA 0.273 58.120 58.000 -0.254 0.000 1.239 30 F CB -0.559 38.242 39.000 -0.332 0.000 0.991 30 F HN 0.239 nan 8.300 nan 0.000 0.474 34 T N 1.781 115.576 114.554 -1.266 0.000 2.821 34 T HA 0.022 4.372 4.350 -0.000 0.000 0.267 34 T C 1.788 175.950 174.700 -0.898 0.000 1.046 34 T CA 0.855 62.268 62.100 -1.145 0.000 1.139 34 T CB 0.170 68.548 68.868 -0.817 0.000 0.871 34 T HN 0.112 nan 8.240 nan 0.000 0.454 35 R N 0.867 120.695 120.500 -1.120 0.000 2.091 35 R HA -0.034 4.306 4.340 -0.000 0.000 0.238 35 R C 2.848 178.429 176.300 -1.198 0.000 1.136 35 R CA 1.566 56.832 56.100 -1.391 0.000 0.959 35 R CB -1.249 28.026 30.300 -1.708 0.000 0.856 35 R HN 0.499 nan 8.270 nan 0.000 0.437 36 G N 0.414 108.699 108.800 -0.857 0.000 2.446 36 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 36 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 36 G C 1.103 175.861 174.900 -0.237 0.000 1.168 36 G CA 0.689 45.545 45.100 -0.406 0.000 0.771 36 G HN 0.250 nan 8.290 nan 0.000 0.551 37 Y N 0.410 120.414 120.300 -0.492 0.000 2.165 37 Y HA -0.148 4.402 4.550 0.000 0.000 0.286 37 Y C 2.501 178.234 175.900 -0.278 0.000 1.155 37 Y CA 0.680 58.422 58.100 -0.598 0.000 1.164 37 Y CB -1.368 36.323 38.460 -1.281 0.000 0.978 37 Y HN 0.467 nan 8.280 nan 0.000 0.513 38 H N -1.059 117.919 119.070 -0.153 0.000 2.321 38 H HA -0.213 4.343 4.556 -0.000 0.000 0.300 38 H C 1.724 177.174 175.328 0.203 0.000 1.087 38 H CA 2.009 58.094 56.048 0.062 0.000 1.319 38 H CB -0.336 29.365 29.762 -0.102 0.000 1.379 38 H HN 0.269 nan 8.280 nan 0.000 0.501 39 W N 1.178 122.471 121.300 -0.012 0.000 2.388 39 W HA -0.038 4.622 4.660 -0.000 0.000 0.294 39 W C 1.812 178.358 176.519 0.044 0.000 1.212 39 W CA 0.841 58.167 57.345 -0.031 0.000 1.271 39 W CB -0.849 28.605 29.460 -0.010 0.000 1.126 39 W HN 0.389 nan 8.180 nan 0.000 0.535 40 N N -0.478 118.383 118.700 0.268 0.000 2.299 40 N HA 0.020 4.760 4.740 -0.000 0.000 0.187 40 N C 0.398 176.015 175.510 0.178 0.000 1.099 40 N CA -0.393 52.772 53.050 0.191 0.000 0.867 40 N CB 0.180 38.745 38.487 0.130 0.000 0.974 40 N HN -0.188 nan 8.380 nan 0.000 0.477 41 I N 2.404 123.103 120.570 0.215 0.000 2.775 41 I HA -0.121 4.049 4.170 -0.000 0.000 0.290 41 I C 0.110 176.401 176.117 0.290 0.000 1.203 41 I CA 0.424 61.859 61.300 0.225 0.000 1.433 41 I CB 0.213 38.353 38.000 0.233 0.000 1.354 41 I HN 0.199 nan 8.210 nan 0.000 0.579 42 Q N 5.853 125.774 119.800 0.202 0.000 2.553 42 Q HA 0.793 5.133 4.340 -0.000 0.000 0.293 42 Q C -0.204 175.860 176.000 0.107 0.000 1.038 42 Q CA -0.635 55.258 55.803 0.151 0.000 0.777 42 Q CB 1.619 30.392 28.738 0.060 0.000 1.487 42 Q HN 1.153 nan 8.270 nan 0.000 0.426 43 G N 0.928 109.754 108.800 0.044 0.000 2.627 43 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.214 43 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.214 43 G C -0.172 174.759 174.900 0.051 0.000 1.331 43 G CA -0.087 45.033 45.100 0.035 0.000 0.891 43 G HN 0.614 nan 8.290 nan 0.000 0.539 44 K N 0.360 120.793 120.400 0.055 0.000 2.439 44 K HA 0.002 4.322 4.320 -0.000 0.000 0.197 44 K C 1.951 178.615 176.600 0.106 0.000 1.041 44 K CA 1.370 57.697 56.287 0.068 0.000 0.970 44 K CB -0.018 32.519 32.500 0.061 0.000 0.773 44 K HN 0.603 nan 8.250 nan 0.000 0.479 45 E N -0.082 120.189 120.200 0.119 0.000 2.511 45 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 45 E C 1.212 177.853 176.600 0.069 0.000 1.066 45 E CA 0.066 56.541 56.400 0.125 0.000 0.871 45 E CB -0.085 29.711 29.700 0.160 0.000 0.863 45 E HN 0.237 nan 8.360 nan 0.000 0.520 46 F N 0.760 120.649 119.950 -0.102 0.000 2.043 46 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 46 F C 1.539 177.243 175.800 -0.159 0.000 1.121 46 F CA 1.618 59.494 58.000 -0.206 0.000 1.199 46 F CB -0.127 38.610 39.000 -0.438 0.000 0.968 46 F HN -0.056 nan 8.300 nan 0.000 0.478 47 F N 0.839 120.866 119.950 0.128 0.000 2.146 47 F HA -0.117 4.410 4.527 0.000 0.000 0.298 47 F C 2.604 178.365 175.800 -0.065 0.000 1.096 47 F CA 1.679 59.691 58.000 0.019 0.000 1.275 47 F CB -1.256 37.823 39.000 0.131 0.000 1.008 47 F HN 0.133 nan 8.300 nan 0.000 0.480 48 E N 0.578 120.854 120.200 0.127 0.000 2.051 48 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 48 E C 2.126 178.621 176.600 -0.175 0.000 0.991 48 E CA 1.216 57.622 56.400 0.009 0.000 0.799 48 E CB -0.223 29.502 29.700 0.041 0.000 0.748 48 E HN 0.390 nan 8.360 nan 0.000 0.449 49 L N -0.343 120.708 121.223 -0.288 0.000 2.240 49 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 49 L C 2.522 179.056 176.870 -0.559 0.000 1.106 49 L CA 0.856 55.291 54.840 -0.675 0.000 0.793 49 L CB -0.440 41.148 42.059 -0.785 0.000 0.927 49 L HN 0.286 nan 8.230 nan 0.000 0.446 50 H N 0.578 119.395 119.070 -0.421 0.000 2.353 50 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 50 H C 2.170 177.498 175.328 0.001 0.000 1.090 50 H CA 1.750 57.650 56.048 -0.246 0.000 1.327 50 H CB 0.208 29.534 29.762 -0.727 0.000 1.383 50 H HN 0.270 nan 8.280 nan 0.000 0.508 51 A N 0.444 123.231 122.820 -0.055 0.000 1.873 51 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 51 A C 2.265 179.721 177.584 -0.213 0.000 1.186 51 A CA 1.839 53.814 52.037 -0.103 0.000 0.616 51 A CB -0.484 18.492 19.000 -0.039 0.000 0.823 51 A HN 0.382 nan 8.150 nan 0.000 0.442 52 K N -0.529 119.693 120.400 -0.296 0.000 2.057 52 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 52 K C 1.427 177.866 176.600 -0.268 0.000 1.049 52 K CA 1.545 57.631 56.287 -0.334 0.000 0.931 52 K CB -0.700 31.515 32.500 -0.475 0.000 0.714 52 K HN 0.334 nan 8.250 nan 0.000 0.440 53 F N 1.508 121.334 119.950 -0.206 0.000 2.171 53 F HA -0.046 4.481 4.527 0.000 0.000 0.300 53 F C 2.328 177.842 175.800 -0.475 0.000 1.090 53 F CA 1.407 59.279 58.000 -0.213 0.000 1.293 53 F CB -0.947 38.010 39.000 -0.072 0.000 1.013 53 F HN 0.316 nan 8.300 nan 0.000 0.486 54 E N 0.439 120.319 120.200 -0.533 0.000 2.051 54 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 54 E C 2.260 178.315 176.600 -0.908 0.000 0.991 54 E CA 1.339 57.003 56.400 -1.226 0.000 0.799 54 E CB -0.210 28.947 29.700 -0.905 0.000 0.748 54 E HN 0.525 nan 8.360 nan 0.000 0.449 55 E N 0.345 120.267 120.200 -0.463 0.000 2.070 55 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 55 E C 2.150 178.612 176.600 -0.230 0.000 1.004 55 E CA 1.570 57.796 56.400 -0.290 0.000 0.805 55 E CB -0.133 29.452 29.700 -0.191 0.000 0.744 55 E HN 0.378 nan 8.360 nan 0.000 0.451 56 I N 0.573 121.032 120.570 -0.185 0.000 2.202 56 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 56 I C 2.529 178.634 176.117 -0.019 0.000 1.091 56 I CA 1.337 62.616 61.300 -0.035 0.000 1.368 56 I CB -0.500 37.542 38.000 0.070 0.000 1.058 56 I HN 0.314 nan 8.210 nan 0.000 0.410 57 Y N 0.236 120.463 120.300 -0.122 0.000 2.373 57 Y HA -0.078 4.472 4.550 0.000 0.000 0.293 57 Y C 2.406 178.349 175.900 0.072 0.000 1.129 57 Y CA 1.024 59.052 58.100 -0.121 0.000 1.226 57 Y CB -1.938 36.244 38.460 -0.464 0.000 1.000 57 Y HN -0.075 nan 8.280 nan 0.000 0.549 58 T N 0.746 115.270 114.554 -0.051 0.000 2.746 58 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 58 T C 1.265 175.995 174.700 0.051 0.000 1.039 58 T CA 1.766 63.878 62.100 0.021 0.000 1.142 58 T CB -0.381 68.397 68.868 -0.150 0.000 0.866 58 T HN 0.410 nan 8.240 nan 0.000 0.444 59 D N 1.065 121.479 120.400 0.023 0.000 2.144 59 D HA 0.017 4.657 4.640 -0.000 0.000 0.200 59 D C 2.155 178.502 176.300 0.078 0.000 0.978 59 D CA 0.646 54.669 54.000 0.039 0.000 0.833 59 D CB -0.344 40.476 40.800 0.033 0.000 0.961 59 D HN 0.318 nan 8.370 nan 0.000 0.470 60 L N 0.387 121.709 121.223 0.165 0.000 2.083 60 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 60 L C 2.536 179.453 176.870 0.078 0.000 1.083 60 L CA 0.953 55.928 54.840 0.225 0.000 0.752 60 L CB -0.337 41.914 42.059 0.320 0.000 0.899 60 L HN 0.013 nan 8.230 nan 0.000 0.433 61 Q N 0.597 120.426 119.800 0.048 0.000 2.084 61 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 61 Q C 2.176 178.114 176.000 -0.104 0.000 0.978 61 Q CA 1.635 57.353 55.803 -0.141 0.000 0.844 61 Q CB -0.234 28.473 28.738 -0.052 0.000 0.898 61 Q HN 0.453 nan 8.270 nan 0.000 0.426 62 L N -0.004 121.192 121.223 -0.045 0.000 2.046 62 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 62 L C 2.364 179.186 176.870 -0.080 0.000 1.077 62 L CA 1.622 56.436 54.840 -0.044 0.000 0.747 62 L CB -0.412 41.637 42.059 -0.016 0.000 0.896 62 L HN 0.185 nan 8.230 nan 0.000 0.432 63 K N 0.100 120.406 120.400 -0.156 0.000 2.097 63 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 63 K C 2.061 178.461 176.600 -0.333 0.000 1.050 63 K CA 1.167 57.256 56.287 -0.330 0.000 0.938 63 K CB -0.158 31.901 32.500 -0.736 0.000 0.718 63 K HN 0.247 nan 8.250 nan 0.000 0.442 64 I N 1.235 121.620 120.570 -0.308 0.000 2.226 64 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 64 I C 2.203 178.237 176.117 -0.138 0.000 1.100 64 I CA 1.398 62.544 61.300 -0.257 0.000 1.374 64 I CB -0.210 37.653 38.000 -0.229 0.000 1.057 64 I HN 0.176 nan 8.210 nan 0.000 0.413 65 D N 0.587 120.925 120.400 -0.103 0.000 2.149 65 D HA -0.230 4.410 4.640 -0.000 0.000 0.201 65 D C 2.117 178.399 176.300 -0.029 0.000 0.972 65 D CA 1.198 55.165 54.000 -0.055 0.000 0.835 65 D CB 0.050 40.824 40.800 -0.044 0.000 0.966 65 D HN 0.259 nan 8.370 nan 0.000 0.476 66 E N -0.512 119.682 120.200 -0.011 0.000 2.106 66 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 66 E C 2.247 178.860 176.600 0.022 0.000 0.984 66 E CA 0.402 56.820 56.400 0.030 0.000 0.806 66 E CB -0.043 29.718 29.700 0.102 0.000 0.750 66 E HN 0.335 nan 8.360 nan 0.000 0.458 67 L N 0.164 121.393 121.223 0.011 0.000 2.027 67 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 67 L C 2.560 179.428 176.870 -0.004 0.000 1.074 67 L CA 1.119 55.956 54.840 -0.003 0.000 0.745 67 L CB -0.364 41.663 42.059 -0.053 0.000 0.898 67 L HN 0.207 nan 8.230 nan 0.000 0.433 68 A N -0.310 122.505 122.820 -0.008 0.000 1.908 68 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 68 A C 2.082 179.667 177.584 0.000 0.000 1.181 68 A CA 1.808 53.852 52.037 0.011 0.000 0.627 68 A CB -0.483 18.525 19.000 0.014 0.000 0.818 68 A HN 0.485 nan 8.150 nan 0.000 0.445 69 E N -1.116 119.079 120.200 -0.008 0.000 2.150 69 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 69 E C 2.245 178.837 176.600 -0.012 0.000 0.985 69 E CA 1.059 57.451 56.400 -0.012 0.000 0.814 69 E CB -0.103 29.590 29.700 -0.013 0.000 0.752 69 E HN 0.475 nan 8.360 nan 0.000 0.466 70 R N 1.244 121.736 120.500 -0.013 0.000 2.096 70 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 70 R C 1.963 178.257 176.300 -0.010 0.000 1.127 70 R CA 1.138 57.227 56.100 -0.020 0.000 0.968 70 R CB -0.378 29.900 30.300 -0.036 0.000 0.861 70 R HN 0.147 nan 8.270 nan 0.000 0.440 71 I N 0.001 120.571 120.570 0.000 0.000 2.179 71 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 71 I C 1.980 178.100 176.117 0.004 0.000 1.088 71 I CA 1.161 62.467 61.300 0.010 0.000 1.357 71 I CB -0.228 37.789 38.000 0.029 0.000 1.051 71 I HN 0.142 nan 8.210 nan 0.000 0.409 72 L N -0.078 121.144 121.223 -0.002 0.000 2.083 72 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 72 L C 2.554 179.418 176.870 -0.010 0.000 1.083 72 L CA 1.516 56.350 54.840 -0.010 0.000 0.752 72 L CB -0.894 41.153 42.059 -0.019 0.000 0.899 72 L HN 0.240 nan 8.230 nan 0.000 0.433 73 T N -0.008 114.539 114.554 -0.011 0.000 2.881 73 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 73 T C 1.667 176.361 174.700 -0.010 0.000 1.068 73 T CA 1.009 63.102 62.100 -0.012 0.000 1.131 73 T CB -0.147 68.712 68.868 -0.015 0.000 0.871 73 T HN 0.220 nan 8.240 nan 0.000 0.479 74 L N 0.949 122.168 121.223 -0.007 0.000 2.612 74 L HA 0.180 4.520 4.340 -0.000 0.000 0.230 74 L C 0.756 177.625 176.870 -0.002 0.000 1.140 74 L CA -0.087 54.751 54.840 -0.005 0.000 0.896 74 L CB -0.331 41.727 42.059 -0.002 0.000 1.065 74 L HN 0.112 nan 8.230 nan 0.000 0.447 75 S N -0.216 115.482 115.700 -0.003 0.000 3.698 75 S HA -0.159 4.311 4.470 -0.000 0.000 0.338 75 S C 0.274 174.876 174.600 0.003 0.000 1.089 75 S CA 0.526 58.725 58.200 -0.002 0.000 0.991 75 S CB -1.163 62.036 63.200 -0.002 0.000 0.909 75 S HN 0.597 nan 8.310 nan 0.000 0.485 76 A N 0.684 123.508 122.820 0.006 0.000 2.346 76 A HA 0.839 5.159 4.320 -0.000 0.000 0.313 76 A C 0.098 177.693 177.584 0.018 0.000 1.140 76 A CA -0.780 51.266 52.037 0.014 0.000 0.826 76 A CB 1.056 20.067 19.000 0.019 0.000 1.332 76 A HN 0.397 nan 8.150 nan 0.000 0.457 77 R N 1.421 121.940 120.500 0.032 0.000 2.207 77 R HA 0.419 4.759 4.340 -0.000 0.000 0.334 77 R C -2.400 173.947 176.300 0.077 0.000 1.013 77 R CA -1.503 54.625 56.100 0.048 0.000 0.858 77 R CB 0.704 31.042 30.300 0.064 0.000 1.094 77 R HN 0.588 nan 8.270 nan 0.000 0.457 81 S N -0.255 115.037 115.700 -0.680 0.000 2.536 81 S HA 0.460 4.930 4.470 -0.000 0.000 0.271 81 S C 0.331 174.669 174.600 -0.437 0.000 1.134 81 S CA -0.701 57.201 58.200 -0.497 0.000 0.897 81 S CB 1.115 64.075 63.200 -0.400 0.000 1.094 81 S HN -0.053 nan 8.310 nan 0.000 0.473 82 F N 2.484 122.331 119.950 -0.171 0.000 2.120 82 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 82 F C 3.082 178.854 175.800 -0.045 0.000 1.095 82 F CA 1.601 59.602 58.000 0.003 0.000 1.249 82 F CB -1.499 37.532 39.000 0.050 0.000 0.995 82 F HN 0.843 nan 8.300 nan 0.000 0.480 83 S N -0.275 115.482 115.700 0.094 0.000 2.383 83 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 83 S C 2.447 177.038 174.600 -0.015 0.000 1.026 83 S CA 1.035 59.257 58.200 0.037 0.000 0.981 83 S CB -1.381 61.819 63.200 0.001 0.000 0.818 83 S HN 0.338 nan 8.310 nan 0.000 0.472 84 G N 0.451 109.178 108.800 -0.122 0.000 2.418 84 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 84 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 84 G C 1.216 176.105 174.900 -0.019 0.000 1.158 84 G CA 0.908 45.927 45.100 -0.135 0.000 0.771 84 G HN 0.559 nan 8.290 nan 0.000 0.545 85 Y N 0.591 120.936 120.300 0.075 0.000 2.181 85 Y HA 0.074 4.624 4.550 0.000 0.000 0.288 85 Y C 2.757 178.690 175.900 0.055 0.000 1.146 85 Y CA 0.273 58.420 58.100 0.079 0.000 1.164 85 Y CB -0.736 37.793 38.460 0.114 0.000 0.982 85 Y HN 0.079 nan 8.280 nan 0.000 0.515 86 L N -0.150 121.190 121.223 0.196 0.000 2.141 86 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 86 L C 2.542 179.458 176.870 0.078 0.000 1.094 86 L CA 1.329 56.236 54.840 0.111 0.000 0.763 86 L CB -0.400 41.708 42.059 0.082 0.000 0.908 86 L HN 0.141 nan 8.230 nan 0.000 0.437 87 K N 0.293 120.734 120.400 0.068 0.000 2.103 87 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 87 K C 1.926 178.558 176.600 0.054 0.000 1.052 87 K CA 1.299 57.614 56.287 0.046 0.000 0.945 87 K CB 0.099 32.616 32.500 0.028 0.000 0.722 87 K HN 0.283 nan 8.250 nan 0.000 0.443 88 A N 0.654 123.522 122.820 0.080 0.000 2.044 88 A HA 0.319 4.639 4.320 -0.000 0.000 0.213 88 A C 0.872 178.501 177.584 0.075 0.000 1.169 88 A CA 0.403 52.488 52.037 0.081 0.000 0.724 88 A CB -0.028 19.038 19.000 0.111 0.000 0.840 88 A HN 0.318 nan 8.150 nan 0.000 0.463 89 A N -0.155 122.714 122.820 0.082 0.000 2.462 89 A HA 0.340 4.660 4.320 -0.000 0.000 0.243 89 A C 0.918 178.515 177.584 0.021 0.000 1.076 89 A CA 0.371 52.439 52.037 0.051 0.000 0.773 89 A CB 0.311 19.341 19.000 0.050 0.000 1.010 89 A HN 0.528 nan 8.150 nan 0.000 0.493 90 Q N 2.044 121.843 119.800 -0.002 0.000 2.204 90 Q HA 0.086 4.426 4.340 -0.000 0.000 0.198 90 Q C 0.087 176.062 176.000 -0.043 0.000 0.946 90 Q CA 0.315 56.104 55.803 -0.022 0.000 0.859 90 Q CB -0.015 28.704 28.738 -0.032 0.000 0.946 90 Q HN 0.811 nan 8.270 nan 0.000 0.474 91 I N 3.111 123.643 120.570 -0.063 0.000 2.598 91 I HA -0.031 4.139 4.170 -0.000 0.000 0.284 91 I C 0.004 176.101 176.117 -0.034 0.000 1.140 91 I CA 0.373 61.626 61.300 -0.078 0.000 1.420 91 I CB 0.630 38.553 38.000 -0.128 0.000 1.387 91 I HN 0.089 nan 8.210 nan 0.000 0.553 92 K N 5.821 126.204 120.400 -0.029 0.000 2.098 92 K HA 0.300 4.620 4.320 -0.000 0.000 0.257 92 K C -0.276 176.329 176.600 0.009 0.000 0.999 92 K CA -0.741 55.538 56.287 -0.012 0.000 0.924 92 K CB 0.779 33.265 32.500 -0.024 0.000 1.028 92 K HN 0.476 nan 8.250 nan 0.000 0.466 93 E N 1.700 121.905 120.200 0.008 0.000 2.414 93 E HA -0.079 4.271 4.350 -0.000 0.000 0.263 93 E C -0.518 176.132 176.600 0.083 0.000 1.000 93 E CA 0.418 56.827 56.400 0.015 0.000 0.914 93 E CB 0.302 29.998 29.700 -0.006 0.000 0.948 93 E HN 0.320 nan 8.360 nan 0.000 0.444 94 H N 2.254 121.297 119.070 -0.044 0.000 2.970 94 H HA 0.223 4.779 4.556 -0.000 0.000 0.315 94 H C -1.199 174.128 175.328 -0.002 0.000 0.992 94 H CA -0.817 55.236 56.048 0.009 0.000 1.363 94 H CB 0.357 30.166 29.762 0.079 0.000 1.532 94 H HN 0.503 nan 8.280 nan 0.000 0.514 95 T N 0.921 115.562 114.554 0.146 0.000 2.932 95 T HA 0.329 4.679 4.350 -0.000 0.000 0.289 95 T C -0.296 174.420 174.700 0.026 0.000 1.039 95 T CA -0.723 61.389 62.100 0.020 0.000 1.024 95 T CB 1.248 70.132 68.868 0.028 0.000 1.090 95 T HN 0.532 nan 8.240 nan 0.000 0.496 96 D N -0.306 120.093 120.400 -0.001 0.000 2.772 96 D HA -0.149 4.491 4.640 -0.000 0.000 0.233 96 D C -0.305 175.995 176.300 -0.001 0.000 1.143 96 D CA 0.882 54.891 54.000 0.016 0.000 0.700 96 D CB -1.437 39.384 40.800 0.036 0.000 1.076 96 D HN 0.629 nan 8.370 nan 0.000 0.430 97 S N 0.322 115.975 115.700 -0.079 0.000 2.400 97 S HA 0.441 4.911 4.470 -0.000 0.000 0.295 97 S C 1.328 175.895 174.600 -0.056 0.000 1.113 97 S CA -0.690 57.432 58.200 -0.130 0.000 1.064 97 S CB 0.151 63.103 63.200 -0.414 0.000 0.990 97 S HN 0.387 nan 8.310 nan 0.000 0.502 98 I N 1.789 122.355 120.570 -0.007 0.000 4.154 98 I HA 0.445 4.615 4.170 -0.000 0.000 0.334 98 I C -0.154 175.998 176.117 0.059 0.000 1.371 98 I CA -0.546 60.779 61.300 0.040 0.000 1.110 98 I CB 0.243 38.272 38.000 0.049 0.000 1.085 98 I HN 0.431 nan 8.210 nan 0.000 0.398 99 D N 0.999 121.421 120.400 0.038 0.000 2.457 99 D HA 0.232 4.872 4.640 -0.000 0.000 0.240 99 D C 0.932 177.280 176.300 0.080 0.000 1.041 99 D CA -0.295 53.749 54.000 0.073 0.000 0.861 99 D CB 2.256 43.098 40.800 0.071 0.000 1.394 99 D HN 0.003 nan 8.370 nan 0.000 0.473 100 G N 1.620 110.510 108.800 0.150 0.000 2.491 100 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.218 100 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.218 100 G C 1.486 176.475 174.900 0.148 0.000 1.180 100 G CA 1.098 46.296 45.100 0.164 0.000 0.774 100 G HN 0.632 nan 8.290 nan 0.000 0.562 101 R N 0.107 120.767 120.500 0.267 0.000 2.081 101 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 101 R C 2.806 179.165 176.300 0.098 0.000 1.131 101 R CA 1.747 58.004 56.100 0.261 0.000 0.960 101 R CB -0.334 30.095 30.300 0.215 0.000 0.856 101 R HN 0.340 nan 8.270 nan 0.000 0.436 102 S N 0.153 115.876 115.700 0.040 0.000 2.368 102 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 102 S C 0.944 175.452 174.600 -0.153 0.000 1.030 102 S CA 0.875 59.074 58.200 -0.002 0.000 0.999 102 S CB -0.025 63.188 63.200 0.021 0.000 0.844 102 S HN 0.315 nan 8.310 nan 0.000 0.459 106 G N 1.652 110.485 108.800 0.056 0.000 2.440 106 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 106 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 106 G C 1.178 176.263 174.900 0.309 0.000 1.154 106 G CA 1.186 46.403 45.100 0.195 0.000 0.767 106 G HN 0.289 nan 8.290 nan 0.000 0.552 107 L N 0.120 121.512 121.223 0.281 0.000 2.056 107 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 107 L C 2.998 180.135 176.870 0.445 0.000 1.078 107 L CA 0.453 55.557 54.840 0.439 0.000 0.749 107 L CB -0.582 41.700 42.059 0.371 0.000 0.901 107 L HN 0.083 nan 8.230 nan 0.000 0.433 108 V N -0.025 120.064 119.914 0.292 0.000 2.332 108 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 108 V C 2.118 178.306 176.094 0.157 0.000 1.055 108 V CA 1.991 64.436 62.300 0.241 0.000 1.038 108 V CB -0.527 31.391 31.823 0.157 0.000 0.651 108 V HN 0.443 nan 8.190 nan 0.000 0.450 109 D N 0.456 120.915 120.400 0.097 0.000 2.144 109 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 109 D C 2.182 178.418 176.300 -0.106 0.000 0.978 109 D CA 1.564 55.570 54.000 0.010 0.000 0.833 109 D CB -0.595 40.207 40.800 0.003 0.000 0.961 109 D HN 0.471 nan 8.370 nan 0.000 0.470 110 G N -0.001 108.672 108.800 -0.211 0.000 2.404 110 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 110 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 110 G C 1.382 175.739 174.900 -0.905 0.000 1.174 110 G CA 0.125 44.723 45.100 -0.836 0.000 0.780 110 G HN 0.151 nan 8.290 nan 0.000 0.537 111 F N 1.942 121.632 119.950 -0.434 0.000 2.216 111 F HA -0.041 4.486 4.527 0.000 0.000 0.300 111 F C 3.065 178.779 175.800 -0.145 0.000 1.085 111 F CA 1.269 59.134 58.000 -0.226 0.000 1.326 111 F CB -0.378 38.627 39.000 0.009 0.000 1.027 111 F HN 0.079 nan 8.300 nan 0.000 0.497 112 S N 0.287 116.020 115.700 0.056 0.000 2.368 112 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 112 S C 2.196 176.796 174.600 -0.001 0.000 1.030 112 S CA 1.227 59.452 58.200 0.041 0.000 0.999 112 S CB -0.466 62.752 63.200 0.030 0.000 0.844 112 S HN 0.295 nan 8.310 nan 0.000 0.459 113 I N 1.294 121.804 120.570 -0.100 0.000 2.202 113 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 113 I C 2.043 178.123 176.117 -0.062 0.000 1.091 113 I CA 1.055 62.292 61.300 -0.103 0.000 1.368 113 I CB -0.349 37.538 38.000 -0.188 0.000 1.058 113 I HN 0.234 nan 8.210 nan 0.000 0.410 114 L N 0.076 121.204 121.223 -0.157 0.000 2.046 114 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 114 L C 2.550 179.455 176.870 0.059 0.000 1.077 114 L CA 1.338 56.114 54.840 -0.106 0.000 0.747 114 L CB -0.573 41.330 42.059 -0.260 0.000 0.896 114 L HN 0.275 nan 8.230 nan 0.000 0.432 115 L N -0.903 120.375 121.223 0.092 0.000 2.017 115 L HA -0.279 4.061 4.340 -0.000 0.000 0.208 115 L C 2.680 179.616 176.870 0.109 0.000 1.073 115 L CA 1.513 56.425 54.840 0.119 0.000 0.745 115 L CB -0.661 41.469 42.059 0.118 0.000 0.894 115 L HN 0.327 nan 8.230 nan 0.000 0.432 116 H N -0.430 118.655 119.070 0.024 0.000 2.353 116 H HA -0.235 4.321 4.556 -0.000 0.000 0.300 116 H C 2.381 177.724 175.328 0.025 0.000 1.090 116 H CA 2.078 58.138 56.048 0.019 0.000 1.327 116 H CB 0.138 29.902 29.762 0.003 0.000 1.383 116 H HN 0.263 nan 8.280 nan 0.000 0.508 117 Q N -0.165 119.713 119.800 0.130 0.000 2.084 117 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 117 Q C 2.297 178.323 176.000 0.043 0.000 0.978 117 Q CA 1.766 57.620 55.803 0.085 0.000 0.844 117 Q CB 0.104 28.903 28.738 0.102 0.000 0.898 117 Q HN 0.661 nan 8.270 nan 0.000 0.426 118 Q N -0.380 119.465 119.800 0.076 0.000 2.119 118 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 118 Q C 2.081 178.093 176.000 0.021 0.000 0.972 118 Q CA 1.189 57.043 55.803 0.086 0.000 0.847 118 Q CB 0.037 28.874 28.738 0.165 0.000 0.903 118 Q HN 0.288 nan 8.270 nan 0.000 0.433 119 R N 0.570 121.059 120.500 -0.018 0.000 2.096 119 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 119 R C 1.626 177.873 176.300 -0.087 0.000 1.127 119 R CA 1.391 57.456 56.100 -0.057 0.000 0.968 119 R CB -0.097 30.152 30.300 -0.084 0.000 0.861 119 R HN 0.256 nan 8.270 nan 0.000 0.440 120 D N 0.578 120.900 120.400 -0.129 0.000 2.117 120 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 120 D C 1.875 178.150 176.300 -0.043 0.000 0.982 120 D CA 1.082 55.020 54.000 -0.104 0.000 0.828 120 D CB -0.078 40.657 40.800 -0.108 0.000 0.967 120 D HN 0.203 nan 8.370 nan 0.000 0.464 121 I N 0.944 121.502 120.570 -0.021 0.000 2.252 121 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 121 I C 2.390 178.497 176.117 -0.017 0.000 1.102 121 I CA 0.380 61.676 61.300 -0.007 0.000 1.385 121 I CB -0.112 37.895 38.000 0.012 0.000 1.064 121 I HN 0.075 nan 8.210 nan 0.000 0.414 122 L N 1.344 122.554 121.223 -0.021 0.000 2.012 122 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 122 L C 2.337 179.193 176.870 -0.024 0.000 1.073 122 L CA 2.229 57.054 54.840 -0.025 0.000 0.748 122 L CB -1.017 41.029 42.059 -0.021 0.000 0.891 122 L HN 0.400 nan 8.230 nan 0.000 0.431 123 E N -0.496 119.688 120.200 -0.027 0.000 2.077 123 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 123 E C 2.312 178.901 176.600 -0.018 0.000 0.989 123 E CA 1.363 57.748 56.400 -0.024 0.000 0.800 123 E CB -0.144 29.537 29.700 -0.031 0.000 0.746 123 E HN 0.425 nan 8.360 nan 0.000 0.452 124 L N 0.976 122.189 121.223 -0.017 0.000 2.017 124 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 124 L C 2.286 179.149 176.870 -0.011 0.000 1.073 124 L CA 2.282 57.115 54.840 -0.011 0.000 0.745 124 L CB -0.823 41.232 42.059 -0.007 0.000 0.894 124 L HN 0.194 nan 8.230 nan 0.000 0.432 125 A N -0.616 122.196 122.820 -0.015 0.000 1.933 125 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 125 A C 2.337 179.912 177.584 -0.016 0.000 1.175 125 A CA 1.507 53.534 52.037 -0.017 0.000 0.628 125 A CB -1.560 17.425 19.000 -0.024 0.000 0.814 125 A HN 0.538 nan 8.150 nan 0.000 0.444 126 G N -0.496 108.294 108.800 -0.016 0.000 2.422 126 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 126 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 126 G C 1.367 176.260 174.900 -0.011 0.000 1.146 126 G CA 0.951 46.043 45.100 -0.014 0.000 0.769 126 G HN 0.664 nan 8.290 nan 0.000 0.547 127 E N -0.123 120.071 120.200 -0.010 0.000 2.118 127 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 127 E C 2.398 178.994 176.600 -0.007 0.000 0.992 127 E CA 1.541 57.936 56.400 -0.007 0.000 0.804 127 E CB -0.061 29.635 29.700 -0.006 0.000 0.741 127 E HN 0.607 nan 8.360 nan 0.000 0.458 128 T N -4.035 110.515 114.554 -0.007 0.000 3.084 128 T HA 0.387 4.737 4.350 -0.000 0.000 0.270 128 T C 1.167 175.862 174.700 -0.008 0.000 1.008 128 T CA 0.119 62.215 62.100 -0.007 0.000 0.900 128 T CB 1.053 69.917 68.868 -0.006 0.000 1.084 128 T HN 0.227 nan 8.240 nan 0.000 0.538 129 G N 1.980 110.774 108.800 -0.010 0.000 2.147 129 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 129 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 129 G C -0.169 174.723 174.900 -0.013 0.000 1.005 129 G CA -0.023 45.071 45.100 -0.011 0.000 0.713 129 G HN 0.644 nan 8.290 nan 0.000 0.515 130 D N 0.414 120.806 120.400 -0.015 0.000 2.508 130 D HA 0.342 4.982 4.640 -0.000 0.000 0.224 130 D C 1.465 177.751 176.300 -0.023 0.000 1.171 130 D CA -0.261 53.728 54.000 -0.018 0.000 1.006 130 D CB 0.426 41.216 40.800 -0.017 0.000 1.073 130 D HN 0.363 nan 8.370 nan 0.000 0.513 131 E N 1.923 122.110 120.200 -0.022 0.000 2.077 131 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 131 E C 2.015 178.596 176.600 -0.033 0.000 0.989 131 E CA 1.605 57.990 56.400 -0.025 0.000 0.800 131 E CB -0.425 29.263 29.700 -0.020 0.000 0.746 131 E HN 0.529 nan 8.360 nan 0.000 0.452 132 G N -0.900 107.881 108.800 -0.032 0.000 2.442 132 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 132 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 132 G C 1.696 176.560 174.900 -0.059 0.000 1.141 132 G CA 1.376 46.451 45.100 -0.041 0.000 0.763 132 G HN 0.351 nan 8.290 nan 0.000 0.554 133 T N 0.363 114.885 114.554 -0.055 0.000 2.812 133 T HA -0.068 4.282 4.350 -0.000 0.000 0.264 133 T C 2.648 177.298 174.700 -0.084 0.000 1.042 133 T CA 1.371 63.429 62.100 -0.070 0.000 1.140 133 T CB -0.291 68.549 68.868 -0.048 0.000 0.870 133 T HN 0.290 nan 8.240 nan 0.000 0.445 134 S N 1.053 116.717 115.700 -0.059 0.000 2.365 134 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 134 S C 2.387 176.946 174.600 -0.068 0.000 1.039 134 S CA 1.452 59.619 58.200 -0.055 0.000 1.033 134 S CB -0.558 62.620 63.200 -0.036 0.000 0.887 134 S HN 0.534 nan 8.310 nan 0.000 0.447 135 A N 0.941 123.720 122.820 -0.068 0.000 1.933 135 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 135 A C 1.206 178.723 177.584 -0.111 0.000 1.175 135 A CA 0.852 52.849 52.037 -0.066 0.000 0.628 135 A CB -0.640 18.331 19.000 -0.049 0.000 0.814 135 A HN 0.524 nan 8.150 nan 0.000 0.444 139 D N 1.014 121.431 120.400 0.029 0.000 2.104 139 D HA -0.023 4.617 4.640 -0.000 0.000 0.194 139 D C 1.554 178.011 176.300 0.262 0.000 0.994 139 D CA 1.654 55.724 54.000 0.116 0.000 0.830 139 D CB -0.393 40.477 40.800 0.116 0.000 0.959 139 D HN 0.474 nan 8.370 nan 0.000 0.452 140 Y N 0.804 121.145 120.300 0.069 0.000 2.200 140 Y HA -0.034 4.516 4.550 -0.000 0.000 0.290 140 Y C 2.512 178.475 175.900 0.105 0.000 1.137 140 Y CA -0.079 58.089 58.100 0.114 0.000 1.163 140 Y CB -0.926 37.630 38.460 0.161 0.000 0.988 140 Y HN 0.012 nan 8.280 nan 0.000 0.518 141 I N 0.439 121.156 120.570 0.245 0.000 2.179 141 I HA -0.345 3.825 4.170 -0.000 0.000 0.242 141 I C 2.666 178.847 176.117 0.107 0.000 1.088 141 I CA 1.840 63.230 61.300 0.150 0.000 1.357 141 I CB -0.402 37.658 38.000 0.100 0.000 1.051 141 I HN 0.154 nan 8.210 nan 0.000 0.409 142 R N 1.381 121.939 120.500 0.096 0.000 2.096 142 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 142 R C 1.725 178.064 176.300 0.065 0.000 1.127 142 R CA 1.660 57.801 56.100 0.068 0.000 0.968 142 R CB -0.643 29.690 30.300 0.056 0.000 0.861 142 R HN 0.424 nan 8.270 nan 0.000 0.440 143 E N 0.857 121.104 120.200 0.079 0.000 2.107 143 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 143 E C 2.149 178.743 176.600 -0.010 0.000 0.982 143 E CA 1.110 57.539 56.400 0.049 0.000 0.809 143 E CB 0.045 29.783 29.700 0.063 0.000 0.756 143 E HN 0.526 nan 8.360 nan 0.000 0.459 144 Q N 0.525 120.318 119.800 -0.012 0.000 2.245 144 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 144 Q C 1.801 177.739 176.000 -0.104 0.000 0.955 144 Q CA 0.659 56.371 55.803 -0.152 0.000 0.870 144 Q CB 0.175 28.890 28.738 -0.040 0.000 0.945 144 Q HN 0.291 nan 8.270 nan 0.000 0.461 145 E N 1.142 121.347 120.200 0.008 0.000 2.051 145 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 145 E C 1.870 178.524 176.600 0.090 0.000 0.991 145 E CA 0.981 57.410 56.400 0.048 0.000 0.799 145 E CB -0.015 29.720 29.700 0.058 0.000 0.748 145 E HN 0.166 nan 8.360 nan 0.000 0.449 146 K N 0.831 121.291 120.400 0.099 0.000 2.032 146 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 146 K C 2.248 178.956 176.600 0.179 0.000 1.048 146 K CA 0.958 57.381 56.287 0.226 0.000 0.927 146 K CB -0.130 32.480 32.500 0.185 0.000 0.712 146 K HN 0.021 nan 8.250 nan 0.000 0.441 147 L N 1.184 122.389 121.223 -0.031 0.000 2.012 147 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 147 L C 2.097 178.876 176.870 -0.152 0.000 1.073 147 L CA 1.474 56.210 54.840 -0.174 0.000 0.748 147 L CB -0.541 41.282 42.059 -0.393 0.000 0.891 147 L HN 0.035 nan 8.230 nan 0.000 0.431 148 V N -1.091 118.762 119.914 -0.103 0.000 2.392 148 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 148 V C 1.439 177.580 176.094 0.079 0.000 1.059 148 V CA 1.256 63.558 62.300 0.005 0.000 1.051 148 V CB -0.943 30.912 31.823 0.053 0.000 0.658 148 V HN 0.695 nan 8.190 nan 0.000 0.455 152 N N 1.480 120.207 118.700 0.044 0.000 2.223 152 N HA -0.084 4.656 4.740 -0.000 0.000 0.185 152 N C 1.665 177.226 175.510 0.085 0.000 1.016 152 N CA 1.648 54.752 53.050 0.091 0.000 0.863 152 N CB 0.154 38.704 38.487 0.104 0.000 0.983 152 N HN 0.420 nan 8.380 nan 0.000 0.429 153 A N -0.544 122.280 122.820 0.007 0.000 1.902 153 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 153 A C 2.095 179.714 177.584 0.058 0.000 1.181 153 A CA 1.384 53.425 52.037 0.007 0.000 0.623 153 A CB -1.436 17.487 19.000 -0.128 0.000 0.818 153 A HN 0.677 nan 8.150 nan 0.000 0.443 154 W N 0.453 121.685 121.300 -0.113 0.000 2.342 154 W HA -0.130 4.530 4.660 0.000 0.000 0.297 154 W C 1.580 178.074 176.519 -0.041 0.000 1.213 154 W CA 1.808 59.105 57.345 -0.081 0.000 1.251 154 W CB -0.155 29.249 29.460 -0.092 0.000 1.136 154 W HN 0.250 nan 8.180 nan 0.000 0.526 155 L N 0.694 122.108 121.223 0.318 0.000 2.465 155 L HA -0.052 4.288 4.340 -0.000 0.000 0.224 155 L C 1.611 178.499 176.870 0.030 0.000 1.145 155 L CA 0.566 55.530 54.840 0.207 0.000 0.834 155 L CB -0.758 41.449 42.059 0.247 0.000 0.944 155 L HN -0.215 nan 8.230 nan 0.000 0.451 156 K N 0.000 120.400 120.400 -0.000 0.000 2.780 156 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 156 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 156 K CB 0.000 32.502 32.500 0.004 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543