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 2vo9_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMALTEAWLI EKANRKLNAG GMYKITSDKT RNVIKKMAKE GIYLCVAQGY DATA SEQUENCE RSTAEQNALY AQGRTKPGAI VTNAKGGQSN HNYGVAVDLC LYTNDGKDVI DATA SEQUENCE WESTTSRWKK VVAAMKAEGF KWGGDWKSFK DYPHFELCDA VSGEKIPAA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.547 177.584 -0.061 0.000 1.274 0 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 0 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 1 M N 1.444 120.992 119.600 -0.087 0.000 2.245 1 M HA 0.531 5.012 4.480 0.001 0.000 0.344 1 M C 0.288 176.492 176.300 -0.160 0.000 1.170 1 M CA 0.407 55.633 55.300 -0.123 0.000 1.135 1 M CB 0.110 32.618 32.600 -0.153 0.000 1.574 1 M HN 0.735 nan 8.290 nan 0.000 0.452 2 A N 4.162 126.878 122.820 -0.173 0.000 2.350 2 A HA 0.734 5.054 4.320 0.001 0.000 0.324 2 A C -0.406 176.974 177.584 -0.341 0.000 1.118 2 A CA -0.810 51.091 52.037 -0.225 0.000 0.783 2 A CB 0.916 19.855 19.000 -0.101 0.000 1.236 2 A HN 0.875 nan 8.150 nan 0.000 0.457 3 L N 2.431 123.314 121.223 -0.568 0.000 2.513 3 L HA 0.175 4.515 4.340 0.001 0.000 0.272 3 L C 1.365 178.076 176.870 -0.266 0.000 1.187 3 L CA -0.121 54.336 54.840 -0.639 0.000 0.895 3 L CB 0.389 41.900 42.059 -0.913 0.000 1.147 3 L HN 0.937 nan 8.230 nan 0.000 0.483 4 T N -1.371 113.112 114.554 -0.119 0.000 2.868 4 T HA 0.049 4.399 4.350 0.001 0.000 0.292 4 T C 0.976 175.747 174.700 0.119 0.000 1.028 4 T CA -0.589 61.527 62.100 0.026 0.000 1.059 4 T CB 1.409 70.310 68.868 0.054 0.000 0.991 4 T HN 0.740 nan 8.240 nan 0.000 0.531 5 E N 0.995 121.259 120.200 0.107 0.000 2.058 5 E HA -0.208 4.142 4.350 0.001 0.000 0.194 5 E C 2.338 179.015 176.600 0.127 0.000 0.997 5 E CA 1.337 57.810 56.400 0.121 0.000 0.801 5 E CB -0.592 29.158 29.700 0.084 0.000 0.746 5 E HN 0.840 nan 8.360 nan 0.000 0.450 6 A N 0.555 123.439 122.820 0.108 0.000 1.908 6 A HA -0.216 4.104 4.320 0.001 0.000 0.218 6 A C 1.891 179.542 177.584 0.110 0.000 1.181 6 A CA 1.539 53.629 52.037 0.088 0.000 0.627 6 A CB -1.287 17.755 19.000 0.069 0.000 0.818 6 A HN 0.688 nan 8.150 nan 0.000 0.445 7 W N 0.500 121.778 121.300 -0.036 0.000 2.335 7 W HA -0.171 4.490 4.660 0.001 0.000 0.311 7 W C 1.823 178.309 176.519 -0.055 0.000 1.213 7 W CA 1.951 59.257 57.345 -0.064 0.000 1.274 7 W CB -0.221 29.173 29.460 -0.110 0.000 1.148 7 W HN 0.273 nan 8.180 nan 0.000 0.498 8 L N -0.021 121.425 121.223 0.373 0.000 2.046 8 L HA -0.284 4.057 4.340 0.001 0.000 0.208 8 L C 2.342 179.261 176.870 0.081 0.000 1.077 8 L CA 0.894 55.900 54.840 0.275 0.000 0.747 8 L CB -0.899 41.359 42.059 0.331 0.000 0.896 8 L HN 0.025 nan 8.230 nan 0.000 0.432 9 I N -0.348 120.258 120.570 0.060 0.000 2.252 9 I HA -0.223 3.948 4.170 0.001 0.000 0.245 9 I C 2.633 178.727 176.117 -0.039 0.000 1.102 9 I CA 1.261 62.574 61.300 0.022 0.000 1.385 9 I CB -1.066 36.953 38.000 0.032 0.000 1.064 9 I HN 0.396 nan 8.210 nan 0.000 0.414 10 E N 1.518 121.658 120.200 -0.099 0.000 2.077 10 E HA -0.221 4.129 4.350 0.001 0.000 0.193 10 E C 2.013 178.495 176.600 -0.197 0.000 0.989 10 E CA 1.191 57.502 56.400 -0.149 0.000 0.800 10 E CB 0.147 29.732 29.700 -0.192 0.000 0.746 10 E HN 0.302 nan 8.360 nan 0.000 0.452 11 K N 0.340 120.551 120.400 -0.315 0.000 2.026 11 K HA -0.060 4.261 4.320 0.001 0.000 0.208 11 K C 2.150 178.712 176.600 -0.063 0.000 1.048 11 K CA 1.081 57.211 56.287 -0.262 0.000 0.929 11 K CB -0.622 31.662 32.500 -0.360 0.000 0.713 11 K HN 0.157 nan 8.250 nan 0.000 0.439 12 A N 2.196 125.010 122.820 -0.011 0.000 1.940 12 A HA -0.193 4.128 4.320 0.001 0.000 0.219 12 A C 1.826 179.424 177.584 0.023 0.000 1.176 12 A CA 1.739 53.797 52.037 0.035 0.000 0.631 12 A CB -0.462 18.568 19.000 0.051 0.000 0.814 12 A HN 0.284 nan 8.150 nan 0.000 0.446 13 N N -0.370 118.329 118.700 -0.001 0.000 2.512 13 N HA -0.055 4.686 4.740 0.001 0.000 0.183 13 N C 1.620 177.135 175.510 0.008 0.000 1.073 13 N CA 0.593 53.647 53.050 0.006 0.000 0.911 13 N CB -0.392 38.091 38.487 -0.007 0.000 0.964 13 N HN 0.532 nan 8.380 nan 0.000 0.447 14 R N 0.568 121.066 120.500 -0.003 0.000 2.117 14 R HA -0.058 4.283 4.340 0.001 0.000 0.243 14 R C 1.511 177.833 176.300 0.037 0.000 1.143 14 R CA 1.091 57.195 56.100 0.007 0.000 0.968 14 R CB 0.096 30.395 30.300 -0.001 0.000 0.863 14 R HN 0.143 nan 8.270 nan 0.000 0.444 15 K N 0.186 120.618 120.400 0.054 0.000 2.214 15 K HA 0.109 4.430 4.320 0.001 0.000 0.201 15 K C 2.086 178.743 176.600 0.094 0.000 1.049 15 K CA 0.480 56.819 56.287 0.087 0.000 0.978 15 K CB 0.064 32.626 32.500 0.103 0.000 0.842 15 K HN 0.166 nan 8.250 nan 0.000 0.474 16 L N 1.552 122.821 121.223 0.076 0.000 2.275 16 L HA -0.115 4.226 4.340 0.001 0.000 0.215 16 L C 1.272 178.176 176.870 0.057 0.000 1.119 16 L CA 0.778 55.664 54.840 0.078 0.000 0.790 16 L CB -0.364 41.736 42.059 0.068 0.000 0.919 16 L HN 0.102 nan 8.230 nan 0.000 0.443 17 N N 0.323 119.046 118.700 0.039 0.000 2.398 17 N HA 0.102 4.843 4.740 0.001 0.000 0.188 17 N C 0.612 176.125 175.510 0.004 0.000 1.122 17 N CA 0.186 53.246 53.050 0.017 0.000 0.866 17 N CB 0.084 38.576 38.487 0.009 0.000 0.970 17 N HN 0.148 nan 8.380 nan 0.000 0.462 18 A N -0.041 122.793 122.820 0.023 0.000 2.531 18 A HA 0.344 4.664 4.320 0.001 0.000 0.236 18 A C 1.720 179.246 177.584 -0.097 0.000 1.062 18 A CA 0.415 52.457 52.037 0.008 0.000 0.760 18 A CB -0.054 19.016 19.000 0.116 0.000 0.995 18 A HN 0.287 nan 8.150 nan 0.000 0.501 19 G N 2.050 110.761 108.800 -0.147 0.000 2.469 19 G HA2 -0.105 3.856 3.960 0.001 0.000 0.220 19 G HA3 -0.105 3.856 3.960 0.001 0.000 0.220 19 G C 1.314 175.956 174.900 -0.430 0.000 1.136 19 G CA 1.273 46.236 45.100 -0.229 0.000 0.759 19 G HN 1.259 nan 8.290 nan 0.000 0.562 20 G N -0.333 108.001 108.800 -0.776 0.000 2.650 20 G HA2 0.118 4.079 3.960 0.001 0.000 0.214 20 G HA3 0.118 4.079 3.960 0.001 0.000 0.214 20 G C 0.830 175.315 174.900 -0.691 0.000 1.136 20 G CA -0.075 44.215 45.100 -1.349 0.000 0.789 20 G HN 0.259 nan 8.290 nan 0.000 0.536 21 M N 1.123 120.539 119.600 -0.307 0.000 2.146 21 M HA 0.295 4.775 4.480 0.001 0.000 0.352 21 M C -0.655 175.579 176.300 -0.110 0.000 1.343 21 M CA -1.283 53.994 55.300 -0.039 0.000 1.115 21 M CB 0.383 33.028 32.600 0.076 0.000 1.657 21 M HN 0.065 nan 8.290 nan 0.000 0.471 22 Y N 2.088 122.412 120.300 0.041 0.000 2.597 22 Y HA -0.078 4.473 4.550 0.001 0.000 0.336 22 Y C 1.596 177.516 175.900 0.033 0.000 1.216 22 Y CA 0.663 58.780 58.100 0.028 0.000 1.463 22 Y CB 0.347 38.831 38.460 0.040 0.000 1.303 22 Y HN 0.631 nan 8.280 nan 0.000 0.576 23 K N 2.756 123.263 120.400 0.178 0.000 2.103 23 K HA -0.225 4.096 4.320 0.001 0.000 0.207 23 K C 1.907 178.575 176.600 0.113 0.000 1.048 23 K CA 1.689 58.043 56.287 0.111 0.000 0.930 23 K CB -0.223 32.324 32.500 0.079 0.000 0.716 23 K HN 0.887 nan 8.250 nan 0.000 0.444 24 I N 0.851 121.492 120.570 0.119 0.000 2.163 24 I HA -0.302 3.868 4.170 0.001 0.000 0.243 24 I C 1.551 177.716 176.117 0.079 0.000 1.085 24 I CA 1.786 63.122 61.300 0.061 0.000 1.347 24 I CB -0.205 37.795 38.000 0.000 0.000 1.044 24 I HN 0.268 nan 8.210 nan 0.000 0.408 25 T N 0.137 114.773 114.554 0.138 0.000 2.684 25 T HA -0.171 4.179 4.350 0.001 0.000 0.267 25 T C 2.009 176.859 174.700 0.250 0.000 1.036 25 T CA 1.873 64.105 62.100 0.220 0.000 1.148 25 T CB -0.364 68.671 68.868 0.278 0.000 0.863 25 T HN 0.370 nan 8.240 nan 0.000 0.436 26 S N 1.223 117.029 115.700 0.177 0.000 2.368 26 S HA -0.127 4.344 4.470 0.001 0.000 0.225 26 S C 1.913 176.575 174.600 0.104 0.000 1.030 26 S CA 1.114 59.393 58.200 0.131 0.000 0.999 26 S CB -0.483 62.776 63.200 0.099 0.000 0.844 26 S HN 0.448 nan 8.310 nan 0.000 0.459 27 D N 1.215 121.669 120.400 0.091 0.000 2.097 27 D HA -0.061 4.580 4.640 0.001 0.000 0.195 27 D C 1.966 178.312 176.300 0.077 0.000 0.989 27 D CA 1.101 55.141 54.000 0.067 0.000 0.827 27 D CB -0.194 40.636 40.800 0.050 0.000 0.966 27 D HN 0.348 nan 8.370 nan 0.000 0.456 28 K N -0.138 120.331 120.400 0.114 0.000 2.097 28 K HA -0.052 4.269 4.320 0.001 0.000 0.205 28 K C 2.146 178.839 176.600 0.156 0.000 1.050 28 K CA 1.190 57.568 56.287 0.151 0.000 0.938 28 K CB -0.116 32.505 32.500 0.202 0.000 0.718 28 K HN 0.057 nan 8.250 nan 0.000 0.442 29 T N 0.819 115.469 114.554 0.160 0.000 2.746 29 T HA -0.104 4.246 4.350 0.001 0.000 0.267 29 T C 1.804 176.495 174.700 -0.014 0.000 1.039 29 T CA 1.114 63.214 62.100 0.000 0.000 1.142 29 T CB -0.102 68.765 68.868 -0.003 0.000 0.866 29 T HN 0.216 nan 8.240 nan 0.000 0.444 30 R N 1.086 121.603 120.500 0.028 0.000 2.083 30 R HA -0.079 4.262 4.340 0.001 0.000 0.237 30 R C 2.475 178.781 176.300 0.010 0.000 1.137 30 R CA 1.450 57.563 56.100 0.022 0.000 0.951 30 R CB -0.311 30.009 30.300 0.033 0.000 0.851 30 R HN 0.313 nan 8.270 nan 0.000 0.434 31 N N 0.223 118.930 118.700 0.012 0.000 2.060 31 N HA -0.168 4.573 4.740 0.001 0.000 0.195 31 N C 1.823 177.316 175.510 -0.029 0.000 1.028 31 N CA 1.429 54.478 53.050 -0.001 0.000 0.861 31 N CB -0.531 37.960 38.487 0.006 0.000 1.029 31 N HN 0.032 nan 8.380 nan 0.000 0.428 32 V N 1.485 121.364 119.914 -0.059 0.000 2.343 32 V HA -0.152 3.968 4.120 0.001 0.000 0.247 32 V C 2.254 178.283 176.094 -0.108 0.000 1.051 32 V CA 1.103 63.329 62.300 -0.123 0.000 1.036 32 V CB -0.427 31.260 31.823 -0.227 0.000 0.654 32 V HN 0.233 nan 8.190 nan 0.000 0.451 33 I N -0.243 120.287 120.570 -0.067 0.000 2.179 33 I HA -0.277 3.893 4.170 0.001 0.000 0.242 33 I C 2.526 178.653 176.117 0.017 0.000 1.088 33 I CA 1.756 63.049 61.300 -0.011 0.000 1.357 33 I CB -0.388 37.633 38.000 0.034 0.000 1.051 33 I HN 0.272 nan 8.210 nan 0.000 0.409 34 K N 0.608 121.016 120.400 0.014 0.000 2.103 34 K HA -0.185 4.135 4.320 0.001 0.000 0.204 34 K C 2.175 178.776 176.600 0.001 0.000 1.052 34 K CA 1.035 57.337 56.287 0.025 0.000 0.945 34 K CB -0.151 32.362 32.500 0.022 0.000 0.722 34 K HN 0.201 nan 8.250 nan 0.000 0.443 35 K N 0.621 121.005 120.400 -0.026 0.000 2.057 35 K HA -0.117 4.203 4.320 0.001 0.000 0.207 35 K C 2.065 178.627 176.600 -0.064 0.000 1.049 35 K CA 1.180 57.440 56.287 -0.045 0.000 0.931 35 K CB 0.104 32.566 32.500 -0.063 0.000 0.714 35 K HN 0.009 nan 8.250 nan 0.000 0.440 36 M N 0.510 120.061 119.600 -0.081 0.000 2.175 36 M HA -0.045 4.435 4.480 0.001 0.000 0.264 36 M C 2.368 178.598 176.300 -0.118 0.000 1.063 36 M CA 1.348 56.580 55.300 -0.114 0.000 1.119 36 M CB -1.053 31.467 32.600 -0.134 0.000 1.377 36 M HN 0.260 nan 8.290 nan 0.000 0.415 37 A N 0.293 123.088 122.820 -0.043 0.000 1.972 37 A HA -0.174 4.147 4.320 0.001 0.000 0.219 37 A C 2.216 179.785 177.584 -0.025 0.000 1.169 37 A CA 1.567 53.604 52.037 -0.000 0.000 0.635 37 A CB -0.567 18.545 19.000 0.188 0.000 0.810 37 A HN 0.485 nan 8.150 nan 0.000 0.446 38 K N -0.514 119.873 120.400 -0.021 0.000 2.439 38 K HA -0.049 4.271 4.320 0.001 0.000 0.197 38 K C 1.048 177.619 176.600 -0.049 0.000 1.041 38 K CA 1.120 57.398 56.287 -0.016 0.000 0.970 38 K CB 0.013 32.505 32.500 -0.013 0.000 0.773 38 K HN 0.577 nan 8.250 nan 0.000 0.479 39 E N -0.528 119.616 120.200 -0.093 0.000 2.476 39 E HA 0.070 4.421 4.350 0.001 0.000 0.196 39 E C 0.352 176.851 176.600 -0.168 0.000 1.029 39 E CA 0.013 56.348 56.400 -0.109 0.000 0.896 39 E CB 0.851 30.487 29.700 -0.108 0.000 1.012 39 E HN 0.384 nan 8.360 nan 0.000 0.475 40 G N 1.701 110.349 108.800 -0.253 0.000 2.147 40 G HA2 -0.282 3.678 3.960 0.001 0.000 0.244 40 G HA3 -0.282 3.678 3.960 0.001 0.000 0.244 40 G C 0.077 174.513 174.900 -0.773 0.000 1.005 40 G CA 0.029 44.853 45.100 -0.460 0.000 0.713 40 G HN 0.254 nan 8.290 nan 0.000 0.515 41 I N 0.403 120.576 120.570 -0.662 0.000 2.382 41 I HA 0.413 4.584 4.170 0.001 0.000 0.286 41 I C -0.358 175.506 176.117 -0.422 0.000 1.002 41 I CA -1.107 59.917 61.300 -0.459 0.000 1.135 41 I CB 1.158 39.040 38.000 -0.196 0.000 1.288 41 I HN 0.089 nan 8.210 nan 0.000 0.448 42 Y N 6.668 127.028 120.300 0.099 0.000 2.369 42 Y HA 0.511 5.061 4.550 0.001 0.000 0.337 42 Y C -0.130 175.894 175.900 0.207 0.000 0.961 42 Y CA -0.776 57.421 58.100 0.162 0.000 1.186 42 Y CB 1.134 39.701 38.460 0.178 0.000 1.139 42 Y HN 0.329 nan 8.280 nan 0.000 0.494 43 L N 3.893 125.307 121.223 0.318 0.000 2.307 43 L HA 0.489 4.829 4.340 0.001 0.000 0.282 43 L C -0.366 176.598 176.870 0.156 0.000 1.051 43 L CA -0.737 54.211 54.840 0.180 0.000 0.804 43 L CB 1.334 43.441 42.059 0.079 0.000 1.197 43 L HN 0.695 nan 8.230 nan 0.000 0.431 44 C N 3.695 122.912 119.300 -0.139 0.000 2.382 44 C HA 0.603 5.064 4.460 0.001 0.000 0.327 44 C C 0.135 175.054 174.990 -0.118 0.000 1.250 44 C CA -0.543 58.255 59.018 -0.366 0.000 1.707 44 C CB 1.051 28.168 27.740 -1.038 0.000 2.272 44 C HN 0.541 nan 8.230 nan 0.000 0.506 45 V N 7.692 127.593 119.914 -0.021 0.000 2.339 45 V HA 0.358 4.478 4.120 0.001 0.000 0.261 45 V C 1.153 177.277 176.094 0.049 0.000 1.058 45 V CA 0.705 63.031 62.300 0.043 0.000 0.897 45 V CB 0.385 32.248 31.823 0.067 0.000 1.052 45 V HN 1.109 nan 8.190 nan 0.000 0.480 46 A N 4.338 127.206 122.820 0.080 0.000 1.930 46 A HA 0.114 4.435 4.320 0.001 0.000 0.215 46 A C 0.932 178.607 177.584 0.150 0.000 1.176 46 A CA 0.907 53.019 52.037 0.124 0.000 0.632 46 A CB 0.161 19.322 19.000 0.267 0.000 0.819 46 A HN 0.650 nan 8.150 nan 0.000 0.445 47 Q N -2.437 117.469 119.800 0.176 0.000 2.377 47 Q HA 0.522 4.863 4.340 0.001 0.000 0.279 47 Q C 0.051 176.194 176.000 0.239 0.000 1.049 47 Q CA 0.245 56.135 55.803 0.145 0.000 0.825 47 Q CB 1.729 30.486 28.738 0.032 0.000 1.401 47 Q HN 0.260 nan 8.270 nan 0.000 0.404 48 G N 0.395 109.342 108.800 0.244 0.000 2.710 48 G HA2 0.140 4.101 3.960 0.001 0.000 0.198 48 G HA3 0.140 4.101 3.960 0.001 0.000 0.198 48 G C -1.212 173.929 174.900 0.401 0.000 1.797 48 G CA 0.070 45.368 45.100 0.330 0.000 0.759 48 G HN 0.408 nan 8.290 nan 0.000 0.808 49 Y N 2.770 123.185 120.300 0.192 0.000 2.308 49 Y HA 0.680 5.230 4.550 0.001 0.000 0.329 49 Y C 0.368 176.336 175.900 0.112 0.000 1.111 49 Y CA -0.950 57.243 58.100 0.156 0.000 1.179 49 Y CB 0.851 39.359 38.460 0.079 0.000 1.201 49 Y HN 0.574 nan 8.280 nan 0.000 0.483 50 R N 3.458 123.420 120.500 -0.897 0.000 2.740 50 R HA 0.633 4.973 4.340 0.001 0.000 0.273 50 R C -1.064 174.624 176.300 -1.021 0.000 0.998 50 R CA -0.654 54.953 56.100 -0.821 0.000 0.900 50 R CB 1.270 31.387 30.300 -0.304 0.000 1.223 50 R HN 0.765 nan 8.270 nan 0.000 0.466 51 S N 0.388 115.748 115.700 -0.565 0.000 2.596 51 S HA -0.012 4.458 4.470 0.001 0.000 0.260 51 S C 1.273 175.772 174.600 -0.169 0.000 1.336 51 S CA 0.167 58.227 58.200 -0.232 0.000 0.993 51 S CB 1.114 64.296 63.200 -0.031 0.000 0.923 51 S HN 0.793 nan 8.310 nan 0.000 0.567 52 T N -1.280 113.212 114.554 -0.102 0.000 2.867 52 T HA -0.020 4.331 4.350 0.001 0.000 0.268 52 T C 1.932 176.595 174.700 -0.060 0.000 1.057 52 T CA 0.974 63.021 62.100 -0.088 0.000 1.136 52 T CB -0.967 67.856 68.868 -0.076 0.000 0.874 52 T HN 0.885 nan 8.240 nan 0.000 0.466 53 A N 2.013 124.807 122.820 -0.043 0.000 1.898 53 A HA -0.050 4.271 4.320 0.001 0.000 0.216 53 A C 2.313 179.881 177.584 -0.027 0.000 1.181 53 A CA 1.481 53.503 52.037 -0.026 0.000 0.620 53 A CB -0.643 18.350 19.000 -0.013 0.000 0.819 53 A HN 0.641 nan 8.150 nan 0.000 0.442 54 E N -0.931 119.243 120.200 -0.045 0.000 2.077 54 E HA -0.257 4.094 4.350 0.001 0.000 0.193 54 E C 2.238 178.814 176.600 -0.039 0.000 0.989 54 E CA 1.369 57.742 56.400 -0.045 0.000 0.800 54 E CB -0.136 29.520 29.700 -0.072 0.000 0.746 54 E HN 0.654 nan 8.360 nan 0.000 0.452 55 Q N 1.142 120.909 119.800 -0.055 0.000 2.061 55 Q HA -0.169 4.172 4.340 0.001 0.000 0.204 55 Q C 1.726 177.737 176.000 0.018 0.000 0.984 55 Q CA 1.576 57.362 55.803 -0.028 0.000 0.846 55 Q CB -0.078 28.632 28.738 -0.047 0.000 0.902 55 Q HN 0.148 nan 8.270 nan 0.000 0.421 56 N N -0.330 118.372 118.700 0.003 0.000 2.166 56 N HA -0.106 4.634 4.740 0.001 0.000 0.186 56 N C 1.396 176.953 175.510 0.079 0.000 1.019 56 N CA 1.318 54.391 53.050 0.039 0.000 0.856 56 N CB -0.429 38.059 38.487 0.001 0.000 0.993 56 N HN 0.393 nan 8.380 nan 0.000 0.426 57 A N 1.140 123.983 122.820 0.038 0.000 1.930 57 A HA -0.012 4.308 4.320 0.001 0.000 0.217 57 A C 2.379 179.982 177.584 0.031 0.000 1.175 57 A CA 0.726 52.781 52.037 0.029 0.000 0.627 57 A CB -0.609 18.397 19.000 0.009 0.000 0.815 57 A HN 0.185 nan 8.150 nan 0.000 0.443 58 L N -2.146 119.097 121.223 0.032 0.000 2.046 58 L HA -0.202 4.139 4.340 0.001 0.000 0.208 58 L C 2.597 179.490 176.870 0.039 0.000 1.077 58 L CA 1.883 56.737 54.840 0.022 0.000 0.747 58 L CB -0.641 41.426 42.059 0.013 0.000 0.896 58 L HN 0.600 nan 8.230 nan 0.000 0.432 59 Y N 0.695 120.972 120.300 -0.038 0.000 2.274 59 Y HA -0.269 4.281 4.550 0.001 0.000 0.290 59 Y C 2.448 178.327 175.900 -0.034 0.000 1.145 59 Y CA 1.218 59.295 58.100 -0.038 0.000 1.203 59 Y CB -0.179 38.258 38.460 -0.038 0.000 0.984 59 Y HN 0.128 nan 8.280 nan 0.000 0.533 60 A N 0.194 123.033 122.820 0.032 0.000 1.972 60 A HA -0.164 4.157 4.320 0.001 0.000 0.219 60 A C 1.227 178.753 177.584 -0.097 0.000 1.169 60 A CA 0.688 52.709 52.037 -0.027 0.000 0.635 60 A CB -0.676 18.340 19.000 0.027 0.000 0.810 60 A HN 0.582 nan 8.150 nan 0.000 0.446 61 Q N -1.222 118.525 119.800 -0.088 0.000 2.263 61 Q HA 0.339 4.680 4.340 0.001 0.000 0.289 61 Q C 1.071 176.995 176.000 -0.127 0.000 1.061 61 Q CA 0.576 56.326 55.803 -0.087 0.000 0.927 61 Q CB 0.138 28.835 28.738 -0.069 0.000 1.154 61 Q HN 0.802 nan 8.270 nan 0.000 0.378 62 G N 2.599 111.338 108.800 -0.101 0.000 2.179 62 G HA2 -0.314 3.647 3.960 0.001 0.000 0.260 62 G HA3 -0.314 3.647 3.960 0.001 0.000 0.260 62 G C 0.729 175.556 174.900 -0.122 0.000 0.977 62 G CA 0.541 45.579 45.100 -0.104 0.000 0.641 62 G HN 0.645 nan 8.290 nan 0.000 0.533 63 R N -1.286 119.131 120.500 -0.139 0.000 2.502 63 R HA 0.222 4.563 4.340 0.001 0.000 0.174 63 R C 2.359 178.615 176.300 -0.074 0.000 1.201 63 R CA 1.121 57.138 56.100 -0.138 0.000 1.151 63 R CB -0.379 29.772 30.300 -0.249 0.000 1.202 63 R HN 0.451 nan 8.270 nan 0.000 0.509 64 T N -0.242 114.277 114.554 -0.058 0.000 3.044 64 T HA 0.234 4.585 4.350 0.001 0.000 0.260 64 T C 0.317 175.004 174.700 -0.022 0.000 1.019 64 T CA -0.324 61.761 62.100 -0.024 0.000 0.921 64 T CB 0.153 69.021 68.868 0.000 0.000 1.053 64 T HN 0.176 nan 8.240 nan 0.000 0.533 65 K N 0.109 120.489 120.400 -0.033 0.000 2.522 65 K HA 0.701 5.021 4.320 0.001 0.000 0.275 65 K C -3.516 173.063 176.600 -0.035 0.000 1.006 65 K CA -2.386 53.885 56.287 -0.027 0.000 0.890 65 K CB 0.738 33.227 32.500 -0.019 0.000 1.475 65 K HN -0.263 nan 8.250 nan 0.000 0.441 66 P HA 0.210 nan 4.420 nan 0.000 0.267 66 P C -0.308 176.971 177.300 -0.035 0.000 1.201 66 P CA 0.792 63.874 63.100 -0.029 0.000 0.775 66 P CB 0.434 32.122 31.700 -0.021 0.000 0.854 67 G N -0.244 108.534 108.800 -0.037 0.000 2.357 67 G HA2 0.343 4.303 3.960 0.001 0.000 0.643 67 G HA3 0.343 4.303 3.960 0.001 0.000 0.643 67 G C -0.927 173.943 174.900 -0.051 0.000 1.358 67 G CA -0.431 44.644 45.100 -0.041 0.000 0.986 67 G HN 0.504 nan 8.290 nan 0.000 0.620 68 A N 0.552 123.341 122.820 -0.051 0.000 2.498 68 A HA 0.526 4.847 4.320 0.001 0.000 0.239 68 A C 0.990 178.531 177.584 -0.071 0.000 1.068 68 A CA -0.058 51.943 52.037 -0.059 0.000 0.766 68 A CB 0.028 18.992 19.000 -0.061 0.000 1.003 68 A HN 1.061 nan 8.150 nan 0.000 0.497 69 I N 3.332 123.857 120.570 -0.076 0.000 2.533 69 I HA 0.042 4.213 4.170 0.001 0.000 0.284 69 I C 1.187 177.259 176.117 -0.076 0.000 1.109 69 I CA 0.690 61.935 61.300 -0.092 0.000 1.412 69 I CB 0.839 38.788 38.000 -0.086 0.000 1.396 69 I HN 0.624 nan 8.210 nan 0.000 0.543 70 V N 2.296 122.166 119.914 -0.074 0.000 3.502 70 V HA 0.317 4.438 4.120 0.001 0.000 0.288 70 V C 0.441 176.514 176.094 -0.034 0.000 1.461 70 V CA 0.083 62.348 62.300 -0.059 0.000 1.029 70 V CB 0.676 32.463 31.823 -0.060 0.000 0.843 70 V HN 0.789 nan 8.190 nan 0.000 0.438 71 T N -0.153 114.384 114.554 -0.028 0.000 2.853 71 T HA 0.422 4.772 4.350 0.001 0.000 0.311 71 T C -0.739 173.978 174.700 0.028 0.000 1.307 71 T CA -0.277 61.834 62.100 0.019 0.000 1.019 71 T CB 2.054 70.962 68.868 0.066 0.000 1.264 71 T HN 0.125 nan 8.240 nan 0.000 0.497 72 N N 0.846 119.575 118.700 0.048 0.000 2.187 72 N HA 0.337 5.077 4.740 0.001 0.000 0.212 72 N C -0.394 175.201 175.510 0.142 0.000 1.152 72 N CA -0.022 53.069 53.050 0.069 0.000 0.872 72 N CB 1.194 39.607 38.487 -0.125 0.000 1.025 72 N HN 0.677 nan 8.380 nan 0.000 0.514 73 A N 0.984 123.887 122.820 0.137 0.000 2.287 73 A HA 0.454 4.774 4.320 0.001 0.000 0.317 73 A C 0.250 177.785 177.584 -0.081 0.000 1.220 73 A CA -0.541 51.500 52.037 0.006 0.000 0.835 73 A CB 1.300 20.311 19.000 0.017 0.000 1.180 73 A HN -0.019 nan 8.150 nan 0.000 0.500 74 K N 1.224 121.398 120.400 -0.377 0.000 2.149 74 K HA 0.374 4.695 4.320 0.001 0.000 0.245 74 K C 0.922 177.420 176.600 -0.169 0.000 1.024 74 K CA 0.199 56.234 56.287 -0.420 0.000 0.899 74 K CB 0.464 32.630 32.500 -0.557 0.000 1.038 74 K HN 0.814 nan 8.250 nan 0.000 0.496 75 G N -0.280 108.442 108.800 -0.130 0.000 2.178 75 G HA2 0.240 4.201 3.960 0.001 0.000 0.244 75 G HA3 0.240 4.201 3.960 0.001 0.000 0.244 75 G C 0.889 175.746 174.900 -0.072 0.000 1.213 75 G CA 0.396 45.444 45.100 -0.087 0.000 0.912 75 G HN 0.774 nan 8.290 nan 0.000 0.474 76 G N 1.713 110.479 108.800 -0.057 0.000 2.195 76 G HA2 -0.274 3.686 3.960 0.001 0.000 0.246 76 G HA3 -0.274 3.686 3.960 0.001 0.000 0.246 76 G C 0.899 175.881 174.900 0.136 0.000 0.984 76 G CA 0.665 45.774 45.100 0.016 0.000 0.633 76 G HN 0.767 nan 8.290 nan 0.000 0.525 77 Q N -0.137 119.695 119.800 0.053 0.000 2.219 77 Q HA 0.415 4.756 4.340 0.001 0.000 0.209 77 Q C 0.735 176.783 176.000 0.080 0.000 0.854 77 Q CA 0.645 56.475 55.803 0.044 0.000 0.960 77 Q CB 1.132 29.838 28.738 -0.053 0.000 1.116 77 Q HN 0.389 nan 8.270 nan 0.000 0.500 78 S N 0.131 115.915 115.700 0.141 0.000 2.482 78 S HA 0.256 4.727 4.470 0.001 0.000 0.303 78 S C 0.579 175.367 174.600 0.313 0.000 1.091 78 S CA -0.692 57.633 58.200 0.207 0.000 1.057 78 S CB 0.848 64.177 63.200 0.215 0.000 1.031 78 S HN 0.142 nan 8.310 nan 0.000 0.485 79 N N 2.926 121.820 118.700 0.323 0.000 2.443 79 N HA -0.089 4.652 4.740 0.001 0.000 0.184 79 N C 1.123 176.793 175.510 0.268 0.000 1.037 79 N CA 0.811 54.061 53.050 0.333 0.000 0.896 79 N CB -0.315 38.337 38.487 0.274 0.000 0.959 79 N HN 0.683 nan 8.380 nan 0.000 0.442 80 H N 0.555 119.804 119.070 0.298 0.000 2.489 80 H HA 0.016 4.572 4.556 0.001 0.000 0.293 80 H C 0.946 176.329 175.328 0.091 0.000 1.066 80 H CA 0.782 56.952 56.048 0.204 0.000 1.305 80 H CB -0.002 29.843 29.762 0.139 0.000 1.386 80 H HN 0.483 nan 8.280 nan 0.000 0.551 81 N N -0.296 118.491 118.700 0.146 0.000 2.463 81 N HA -0.060 4.681 4.740 0.001 0.000 0.181 81 N C 0.349 175.838 175.510 -0.034 0.000 1.078 81 N CA 0.182 53.177 53.050 -0.090 0.000 0.902 81 N CB 0.204 38.556 38.487 -0.225 0.000 0.970 81 N HN 0.306 nan 8.380 nan 0.000 0.451 82 Y N -0.323 120.144 120.300 0.278 0.000 2.555 82 Y HA 0.292 4.843 4.550 0.001 0.000 0.259 82 Y C 1.453 177.610 175.900 0.428 0.000 1.179 82 Y CA -0.406 57.887 58.100 0.321 0.000 1.230 82 Y CB 0.815 39.411 38.460 0.227 0.000 1.146 82 Y HN 0.018 nan 8.280 nan 0.000 0.526 83 G N 0.782 109.898 108.800 0.527 0.000 2.153 83 G HA2 -0.316 3.644 3.960 0.001 0.000 0.252 83 G HA3 -0.316 3.644 3.960 0.001 0.000 0.252 83 G C 0.609 175.794 174.900 0.474 0.000 0.994 83 G CA 0.777 46.151 45.100 0.456 0.000 0.698 83 G HN 0.598 nan 8.290 nan 0.000 0.521 84 V N -4.145 115.999 119.914 0.384 0.000 3.380 84 V HA 0.831 4.952 4.120 0.001 0.000 0.307 84 V C 0.781 177.024 176.094 0.248 0.000 1.434 84 V CA 0.655 63.121 62.300 0.278 0.000 1.075 84 V CB 0.256 32.182 31.823 0.172 0.000 0.954 84 V HN 1.671 nan 8.190 nan 0.000 0.444 85 A N 0.952 123.862 122.820 0.151 0.000 2.374 85 A HA 0.945 5.265 4.320 0.001 0.000 0.317 85 A C -0.549 177.038 177.584 0.006 0.000 1.094 85 A CA -0.148 51.838 52.037 -0.086 0.000 0.765 85 A CB 2.224 20.847 19.000 -0.627 0.000 1.268 85 A HN 1.404 nan 8.150 nan 0.000 0.438 86 V N -0.994 118.949 119.914 0.049 0.000 2.925 86 V HA 0.702 4.823 4.120 0.001 0.000 0.311 86 V C -1.521 174.768 176.094 0.326 0.000 1.104 86 V CA -1.022 61.420 62.300 0.236 0.000 0.954 86 V CB 2.108 34.006 31.823 0.125 0.000 1.022 86 V HN 0.688 nan 8.190 nan 0.000 0.427 87 D N 3.585 124.251 120.400 0.444 0.000 2.233 87 D HA 0.711 5.351 4.640 0.001 0.000 0.240 87 D C -0.390 176.143 176.300 0.388 0.000 1.074 87 D CA 0.080 54.349 54.000 0.448 0.000 0.838 87 D CB 2.014 43.072 40.800 0.429 0.000 1.124 87 D HN 0.619 nan 8.370 nan 0.000 0.475 88 L N 1.395 122.919 121.223 0.502 0.000 2.319 88 L HA 0.702 5.042 4.340 0.001 0.000 0.267 88 L C 0.316 177.406 176.870 0.367 0.000 1.011 88 L CA -0.845 54.240 54.840 0.409 0.000 0.818 88 L CB 1.762 44.092 42.059 0.450 0.000 1.316 88 L HN 0.578 nan 8.230 nan 0.000 0.432 89 C N -0.369 118.947 119.300 0.026 0.000 3.275 89 C HA 0.708 5.169 4.460 0.001 0.000 0.373 89 C C -0.706 174.147 174.990 -0.229 0.000 1.934 89 C CA -1.116 57.656 59.018 -0.410 0.000 1.228 89 C CB 1.088 28.071 27.740 -1.262 0.000 2.317 89 C HN 0.672 nan 8.230 nan 0.000 0.437 90 L N 0.650 121.653 121.223 -0.367 0.000 2.331 90 L HA 0.517 4.858 4.340 0.001 0.000 0.275 90 L C -0.871 175.888 176.870 -0.185 0.000 1.022 90 L CA -0.471 54.300 54.840 -0.116 0.000 0.812 90 L CB 1.060 43.099 42.059 -0.034 0.000 1.257 90 L HN 0.699 nan 8.230 nan 0.000 0.435 91 Y N 0.183 120.529 120.300 0.076 0.000 2.301 91 Y HA 0.213 4.763 4.550 0.001 0.000 0.325 91 Y C 1.167 177.113 175.900 0.078 0.000 1.203 91 Y CA -0.592 57.556 58.100 0.080 0.000 1.255 91 Y CB 1.617 40.174 38.460 0.162 0.000 1.232 91 Y HN 0.594 nan 8.280 nan 0.000 0.501 92 T N -2.066 112.624 114.554 0.227 0.000 2.748 92 T HA 0.040 4.391 4.350 0.001 0.000 0.304 92 T C 0.719 175.457 174.700 0.063 0.000 1.041 92 T CA -0.406 61.770 62.100 0.126 0.000 1.033 92 T CB 0.418 69.329 68.868 0.072 0.000 0.995 92 T HN 0.720 nan 8.240 nan 0.000 0.536 93 N N 0.747 119.457 118.700 0.018 0.000 2.453 93 N HA -0.081 4.660 4.740 0.001 0.000 0.183 93 N C 0.754 176.097 175.510 -0.279 0.000 1.041 93 N CA 0.871 53.860 53.050 -0.101 0.000 0.900 93 N CB -0.072 38.401 38.487 -0.022 0.000 0.961 93 N HN 0.779 nan 8.380 nan 0.000 0.443 94 D N -0.997 119.269 120.400 -0.224 0.000 2.368 94 D HA 0.134 4.774 4.640 0.001 0.000 0.218 94 D C 1.130 177.190 176.300 -0.400 0.000 1.112 94 D CA -0.068 53.744 54.000 -0.313 0.000 0.834 94 D CB -0.112 40.574 40.800 -0.189 0.000 0.953 94 D HN 0.131 nan 8.370 nan 0.000 0.505 95 G N 1.052 109.625 108.800 -0.378 0.000 2.162 95 G HA2 -0.333 3.628 3.960 0.001 0.000 0.260 95 G HA3 -0.333 3.628 3.960 0.001 0.000 0.260 95 G C 1.124 176.028 174.900 0.007 0.000 0.976 95 G CA 0.420 45.288 45.100 -0.388 0.000 0.655 95 G HN 0.331 nan 8.290 nan 0.000 0.533 96 K N -0.099 120.322 120.400 0.035 0.000 2.379 96 K HA 0.219 4.540 4.320 0.001 0.000 0.194 96 K C 0.475 177.160 176.600 0.140 0.000 1.031 96 K CA 0.555 56.897 56.287 0.090 0.000 1.037 96 K CB 0.457 32.977 32.500 0.034 0.000 0.824 96 K HN 0.515 nan 8.250 nan 0.000 0.516 97 D N -0.713 119.790 120.400 0.172 0.000 2.664 97 D HA 0.294 4.935 4.640 0.001 0.000 0.292 97 D C -1.266 175.120 176.300 0.143 0.000 1.214 97 D CA -0.599 53.487 54.000 0.143 0.000 0.932 97 D CB 2.125 42.977 40.800 0.087 0.000 1.420 97 D HN -0.187 nan 8.370 nan 0.000 0.471 98 V N -1.359 118.570 119.914 0.025 0.000 3.001 98 V HA 0.782 4.903 4.120 0.001 0.000 0.314 98 V C -0.327 175.653 176.094 -0.190 0.000 1.099 98 V CA -0.731 61.471 62.300 -0.163 0.000 0.989 98 V CB 1.850 33.447 31.823 -0.376 0.000 1.040 98 V HN 0.473 nan 8.190 nan 0.000 0.434 99 I N 1.188 121.562 120.570 -0.327 0.000 2.498 99 I HA 0.476 4.646 4.170 0.001 0.000 0.290 99 I C -1.432 174.397 176.117 -0.480 0.000 1.032 99 I CA -0.154 60.997 61.300 -0.247 0.000 1.073 99 I CB 2.205 40.136 38.000 -0.116 0.000 1.251 99 I HN 0.682 nan 8.210 nan 0.000 0.426 100 W N 4.897 126.091 121.300 -0.176 0.000 2.291 100 W HA 0.507 5.168 4.660 0.001 0.000 0.312 100 W C -0.035 176.277 176.519 -0.345 0.000 1.061 100 W CA -0.315 56.858 57.345 -0.287 0.000 1.296 100 W CB 0.813 30.161 29.460 -0.187 0.000 1.223 100 W HN 0.308 nan 8.180 nan 0.000 0.421 101 E N 0.969 120.903 120.200 -0.443 0.000 2.221 101 E HA 0.339 4.689 4.350 0.001 0.000 0.268 101 E C 0.470 176.724 176.600 -0.578 0.000 0.933 101 E CA -0.288 55.884 56.400 -0.380 0.000 0.809 101 E CB 2.093 31.663 29.700 -0.216 0.000 1.190 101 E HN 0.400 nan 8.360 nan 0.000 0.406 102 S N -0.289 115.238 115.700 -0.288 0.000 2.891 102 S HA -0.032 4.438 4.470 0.001 0.000 0.247 102 S C 1.345 176.003 174.600 0.097 0.000 1.063 102 S CA 0.459 58.493 58.200 -0.276 0.000 0.857 102 S CB 0.158 62.849 63.200 -0.848 0.000 0.800 102 S HN 0.557 nan 8.310 nan 0.000 0.540 103 T N 0.976 115.535 114.554 0.008 0.000 3.275 103 T HA 0.292 4.643 4.350 0.001 0.000 0.298 103 T C 0.452 175.222 174.700 0.117 0.000 0.988 103 T CA 0.202 62.381 62.100 0.132 0.000 0.936 103 T CB -0.283 68.609 68.868 0.040 0.000 1.159 103 T HN 0.537 nan 8.240 nan 0.000 0.519 104 T N 0.485 115.112 114.554 0.123 0.000 2.856 104 T HA 0.276 4.627 4.350 0.001 0.000 0.306 104 T C 1.743 176.507 174.700 0.106 0.000 1.062 104 T CA 0.169 62.328 62.100 0.099 0.000 1.083 104 T CB 1.343 70.269 68.868 0.098 0.000 0.984 104 T HN 0.296 nan 8.240 nan 0.000 0.542 105 S N 1.260 116.997 115.700 0.062 0.000 2.399 105 S HA -0.216 4.255 4.470 0.001 0.000 0.231 105 S C 2.036 176.653 174.600 0.028 0.000 1.022 105 S CA 0.889 59.110 58.200 0.035 0.000 0.983 105 S CB -0.668 62.542 63.200 0.017 0.000 0.803 105 S HN 0.833 nan 8.310 nan 0.000 0.480 106 R N -0.122 120.411 120.500 0.056 0.000 2.073 106 R HA -0.121 4.219 4.340 0.001 0.000 0.234 106 R C 2.293 178.654 176.300 0.103 0.000 1.134 106 R CA 1.596 57.731 56.100 0.058 0.000 0.952 106 R CB -0.790 29.558 30.300 0.079 0.000 0.850 106 R HN 0.722 nan 8.270 nan 0.000 0.433 107 W N 1.663 122.933 121.300 -0.050 0.000 2.363 107 W HA -0.192 4.469 4.660 0.001 0.000 0.296 107 W C 1.565 178.007 176.519 -0.127 0.000 1.212 107 W CA 1.340 58.654 57.345 -0.051 0.000 1.260 107 W CB 0.055 29.524 29.460 0.015 0.000 1.131 107 W HN 0.147 nan 8.180 nan 0.000 0.530 108 K N 0.415 120.778 120.400 -0.062 0.000 2.147 108 K HA -0.170 4.150 4.320 0.001 0.000 0.205 108 K C 1.869 178.309 176.600 -0.267 0.000 1.049 108 K CA 1.369 57.526 56.287 -0.217 0.000 0.936 108 K CB -0.261 32.188 32.500 -0.085 0.000 0.722 108 K HN 0.016 nan 8.250 nan 0.000 0.446 109 K N 0.131 120.410 120.400 -0.203 0.000 2.097 109 K HA -0.093 4.228 4.320 0.001 0.000 0.206 109 K C 1.909 178.315 176.600 -0.324 0.000 1.049 109 K CA 1.130 57.291 56.287 -0.210 0.000 0.933 109 K CB -0.031 32.378 32.500 -0.150 0.000 0.717 109 K HN -0.058 nan 8.250 nan 0.000 0.442 110 V N 0.782 120.413 119.914 -0.471 0.000 2.307 110 V HA -0.205 3.916 4.120 0.001 0.000 0.245 110 V C 2.217 177.869 176.094 -0.738 0.000 1.045 110 V CA 1.378 63.272 62.300 -0.676 0.000 1.024 110 V CB -0.234 30.932 31.823 -1.095 0.000 0.651 110 V HN 0.068 nan 8.190 nan 0.000 0.449 111 V N 0.476 119.924 119.914 -0.776 0.000 2.332 111 V HA -0.284 3.837 4.120 0.001 0.000 0.248 111 V C 2.724 178.586 176.094 -0.387 0.000 1.055 111 V CA 2.120 64.031 62.300 -0.648 0.000 1.038 111 V CB -1.189 30.009 31.823 -1.040 0.000 0.651 111 V HN 0.560 nan 8.190 nan 0.000 0.450 112 A N -0.003 122.623 122.820 -0.324 0.000 1.877 112 A HA -0.134 4.186 4.320 0.001 0.000 0.216 112 A C 2.452 179.929 177.584 -0.178 0.000 1.186 112 A CA 2.196 54.117 52.037 -0.193 0.000 0.620 112 A CB -0.872 18.036 19.000 -0.154 0.000 0.822 112 A HN 0.581 nan 8.150 nan 0.000 0.443 113 A N -0.872 121.805 122.820 -0.238 0.000 1.883 113 A HA -0.162 4.159 4.320 0.001 0.000 0.217 113 A C 2.203 179.663 177.584 -0.207 0.000 1.186 113 A CA 2.120 54.030 52.037 -0.211 0.000 0.624 113 A CB -0.501 18.351 19.000 -0.247 0.000 0.822 113 A HN 0.433 nan 8.150 nan 0.000 0.444 114 M N -0.318 119.070 119.600 -0.354 0.000 2.117 114 M HA -0.111 4.369 4.480 0.001 0.000 0.262 114 M C 1.971 178.291 176.300 0.034 0.000 1.065 114 M CA 1.626 56.726 55.300 -0.332 0.000 1.114 114 M CB -1.184 30.808 32.600 -1.013 0.000 1.361 114 M HN 0.414 nan 8.290 nan 0.000 0.408 115 K N 0.063 120.464 120.400 0.001 0.000 2.103 115 K HA -0.081 4.240 4.320 0.001 0.000 0.207 115 K C 2.013 178.642 176.600 0.049 0.000 1.048 115 K CA 1.458 57.794 56.287 0.083 0.000 0.930 115 K CB -0.270 32.266 32.500 0.060 0.000 0.716 115 K HN 0.306 nan 8.250 nan 0.000 0.444 116 A N 1.490 124.310 122.820 0.001 0.000 2.019 116 A HA -0.154 4.167 4.320 0.001 0.000 0.219 116 A C 1.633 179.221 177.584 0.006 0.000 1.164 116 A CA 1.328 53.362 52.037 -0.006 0.000 0.644 116 A CB -0.134 18.847 19.000 -0.030 0.000 0.805 116 A HN 0.170 nan 8.150 nan 0.000 0.449 117 E N -1.370 118.853 120.200 0.039 0.000 2.502 117 E HA 0.159 4.510 4.350 0.001 0.000 0.194 117 E C 1.190 177.766 176.600 -0.040 0.000 1.062 117 E CA 0.706 57.129 56.400 0.038 0.000 0.867 117 E CB 0.006 29.789 29.700 0.139 0.000 0.888 117 E HN 0.797 nan 8.360 nan 0.000 0.510 118 G N 0.994 109.790 108.800 -0.006 0.000 2.163 118 G HA2 -0.238 3.722 3.960 0.001 0.000 0.213 118 G HA3 -0.238 3.722 3.960 0.001 0.000 0.213 118 G C 0.028 174.872 174.900 -0.094 0.000 0.991 118 G CA -0.361 44.697 45.100 -0.070 0.000 0.653 118 G HN 0.159 nan 8.290 nan 0.000 0.518 119 F N 1.307 121.283 119.950 0.043 0.000 2.410 119 F HA 0.563 5.090 4.527 0.001 0.000 0.334 119 F C 1.189 177.098 175.800 0.181 0.000 1.134 119 F CA 0.118 58.189 58.000 0.118 0.000 1.227 119 F CB 0.807 39.894 39.000 0.146 0.000 1.194 119 F HN -0.123 nan 8.300 nan 0.000 0.571 120 K N 1.043 121.695 120.400 0.421 0.000 2.123 120 K HA 0.286 4.607 4.320 0.001 0.000 0.248 120 K C -1.486 175.370 176.600 0.427 0.000 0.969 120 K CA -0.826 55.686 56.287 0.375 0.000 0.882 120 K CB 1.650 34.331 32.500 0.301 0.000 1.080 120 K HN 0.591 nan 8.250 nan 0.000 0.441 121 W N 0.666 121.977 121.300 0.018 0.000 2.587 121 W HA 0.364 5.025 4.660 0.001 0.000 0.324 121 W C 0.661 176.777 176.519 -0.671 0.000 1.040 121 W CA -0.978 56.182 57.345 -0.308 0.000 1.222 121 W CB 1.365 30.714 29.460 -0.184 0.000 1.381 121 W HN 0.791 nan 8.180 nan 0.000 0.483 122 G N 2.207 110.257 108.800 -1.250 0.000 2.509 122 G HA2 -0.094 3.866 3.960 0.001 0.000 0.218 122 G HA3 -0.094 3.866 3.960 0.001 0.000 0.218 122 G C 1.262 174.989 174.900 -1.954 0.000 1.124 122 G CA 0.745 44.485 45.100 -2.266 0.000 0.776 122 G HN 0.801 nan 8.290 nan 0.000 0.547 123 G N 0.009 107.284 108.800 -2.542 0.000 2.679 123 G HA2 0.004 3.964 3.960 0.001 0.000 0.212 123 G HA3 0.004 3.964 3.960 0.001 0.000 0.212 123 G C 1.131 175.247 174.900 -1.306 0.000 1.137 123 G CA 0.638 44.278 45.100 -2.432 0.000 0.787 123 G HN 0.310 nan 8.290 nan 0.000 0.534 124 D N -0.832 119.033 120.400 -0.892 0.000 2.367 124 D HA 0.050 4.691 4.640 0.001 0.000 0.207 124 D C 0.461 176.727 176.300 -0.057 0.000 1.034 124 D CA -0.428 53.426 54.000 -0.243 0.000 0.861 124 D CB 0.151 40.962 40.800 0.018 0.000 0.943 124 D HN 0.170 nan 8.370 nan 0.000 0.515 125 W N 2.026 123.195 121.300 -0.217 0.000 2.209 125 W HA 0.080 4.740 4.660 0.001 0.000 0.344 125 W C 1.603 178.052 176.519 -0.117 0.000 1.285 125 W CA -0.647 56.614 57.345 -0.140 0.000 1.267 125 W CB 0.302 29.666 29.460 -0.159 0.000 1.167 125 W HN -0.125 nan 8.180 nan 0.000 0.574 126 K N 1.087 121.582 120.400 0.160 0.000 2.288 126 K HA -0.047 4.273 4.320 0.001 0.000 0.201 126 K C 0.740 177.364 176.600 0.039 0.000 1.048 126 K CA 0.968 57.298 56.287 0.073 0.000 0.956 126 K CB 0.143 32.676 32.500 0.056 0.000 0.746 126 K HN 0.399 nan 8.250 nan 0.000 0.461 127 S N -1.278 114.466 115.700 0.074 0.000 2.607 127 S HA 0.411 4.881 4.470 0.001 0.000 0.273 127 S C -0.307 174.369 174.600 0.127 0.000 1.148 127 S CA -0.962 57.238 58.200 -0.001 0.000 0.833 127 S CB 0.651 63.863 63.200 0.019 0.000 1.130 127 S HN 0.186 nan 8.310 nan 0.000 0.470 128 F N -0.517 119.424 119.950 -0.014 0.000 3.027 128 F HA -0.165 4.362 4.527 0.001 0.000 0.276 128 F C 0.551 176.358 175.800 0.011 0.000 0.967 128 F CA 0.551 58.544 58.000 -0.011 0.000 0.929 128 F CB -1.685 37.303 39.000 -0.020 0.000 0.873 128 F HN 0.615 nan 8.300 nan 0.000 0.787 129 K N 0.794 121.163 120.400 -0.051 0.000 2.414 129 K HA 0.149 4.469 4.320 0.001 0.000 0.272 129 K C 0.311 176.656 176.600 -0.424 0.000 0.993 129 K CA 0.136 56.219 56.287 -0.340 0.000 0.964 129 K CB 0.367 32.432 32.500 -0.723 0.000 0.925 129 K HN 0.155 nan 8.250 nan 0.000 0.487 130 D N 2.287 122.308 120.400 -0.631 0.000 2.378 130 D HA 0.120 4.760 4.640 0.001 0.000 0.265 130 D C -0.258 175.721 176.300 -0.536 0.000 1.229 130 D CA -0.374 53.373 54.000 -0.421 0.000 0.914 130 D CB 0.204 40.881 40.800 -0.205 0.000 1.140 130 D HN 0.371 nan 8.370 nan 0.000 0.516 131 Y N 1.648 121.852 120.300 -0.160 0.000 2.352 131 Y HA 0.062 4.612 4.550 0.001 0.000 0.292 131 Y C -0.756 175.422 175.900 0.463 0.000 1.136 131 Y CA 0.553 58.679 58.100 0.043 0.000 1.227 131 Y CB -0.880 37.677 38.460 0.160 0.000 0.991 131 Y HN 0.401 nan 8.280 nan 0.000 0.545 132 P HA -0.092 nan 4.420 nan 0.000 0.233 132 P C -0.209 177.321 177.300 0.383 0.000 1.167 132 P CA 1.180 64.630 63.100 0.584 0.000 0.770 132 P CB -0.039 31.996 31.700 0.559 0.000 0.837 133 H N -0.469 118.574 119.070 -0.045 0.000 2.489 133 H HA 0.472 5.028 4.556 0.001 0.000 0.322 133 H C -0.932 174.164 175.328 -0.387 0.000 1.091 133 H CA -0.370 55.638 56.048 -0.067 0.000 1.291 133 H CB 0.093 29.813 29.762 -0.071 0.000 1.436 133 H HN -0.219 nan 8.280 nan 0.000 0.480 134 F N 2.606 122.365 119.950 -0.318 0.000 2.565 134 F HA 0.293 4.821 4.527 0.001 0.000 0.313 134 F C -0.635 175.067 175.800 -0.162 0.000 1.091 134 F CA -0.835 57.084 58.000 -0.135 0.000 0.915 134 F CB 2.044 40.878 39.000 -0.277 0.000 1.208 134 F HN 0.619 nan 8.300 nan 0.000 0.453 135 E N 2.929 123.361 120.200 0.386 0.000 2.275 135 E HA 0.359 4.709 4.350 0.001 0.000 0.270 135 E C -0.614 176.208 176.600 0.370 0.000 0.882 135 E CA -0.693 55.929 56.400 0.370 0.000 0.758 135 E CB 2.406 32.287 29.700 0.302 0.000 1.195 135 E HN 0.709 nan 8.360 nan 0.000 0.419 136 L N 0.909 122.205 121.223 0.122 0.000 2.291 136 L HA 0.074 4.414 4.340 0.001 0.000 0.214 136 L C 0.381 177.185 176.870 -0.111 0.000 1.120 136 L CA 0.941 55.603 54.840 -0.297 0.000 0.799 136 L CB -0.001 41.775 42.059 -0.472 0.000 0.925 136 L HN 0.870 nan 8.230 nan 0.000 0.446 137 C N -4.251 115.048 119.300 -0.001 0.000 3.321 137 C HA 0.389 4.849 4.460 0.001 0.000 0.329 137 C C -0.446 174.577 174.990 0.054 0.000 1.394 137 C CA -1.271 57.751 59.018 0.006 0.000 1.291 137 C CB 1.274 28.981 27.740 -0.055 0.000 1.606 137 C HN 0.157 nan 8.230 nan 0.000 0.463 138 D N 0.587 121.008 120.400 0.035 0.000 2.564 138 D HA 0.516 5.157 4.640 0.001 0.000 0.226 138 D C 1.120 177.384 176.300 -0.061 0.000 1.149 138 D CA 0.359 54.380 54.000 0.034 0.000 0.994 138 D CB 0.976 41.801 40.800 0.042 0.000 1.029 138 D HN 0.838 nan 8.370 nan 0.000 0.517 139 A N 2.306 125.063 122.820 -0.106 0.000 1.933 139 A HA -0.120 4.201 4.320 0.001 0.000 0.218 139 A C 2.229 179.541 177.584 -0.453 0.000 1.175 139 A CA 1.062 52.910 52.037 -0.315 0.000 0.628 139 A CB -0.328 18.431 19.000 -0.402 0.000 0.814 139 A HN 0.429 nan 8.150 nan 0.000 0.444 140 V N 0.916 120.661 119.914 -0.282 0.000 2.332 140 V HA -0.245 3.876 4.120 0.001 0.000 0.248 140 V C 2.882 178.904 176.094 -0.121 0.000 1.055 140 V CA 2.406 64.612 62.300 -0.156 0.000 1.038 140 V CB -0.826 31.008 31.823 0.018 0.000 0.651 140 V HN 0.818 nan 8.190 nan 0.000 0.450 141 S N -0.607 115.033 115.700 -0.101 0.000 2.561 141 S HA 0.258 4.728 4.470 0.001 0.000 0.225 141 S C 1.461 176.011 174.600 -0.083 0.000 0.977 141 S CA 0.919 59.070 58.200 -0.082 0.000 0.926 141 S CB 0.699 63.857 63.200 -0.069 0.000 0.769 141 S HN 1.066 nan 8.310 nan 0.000 0.533 142 G N 0.248 108.981 108.800 -0.112 0.000 2.370 142 G HA2 -0.120 3.841 3.960 0.001 0.000 0.174 142 G HA3 -0.120 3.841 3.960 0.001 0.000 0.174 142 G C -0.407 174.431 174.900 -0.102 0.000 1.002 142 G CA -0.460 44.579 45.100 -0.103 0.000 0.730 142 G HN 0.526 nan 8.290 nan 0.000 0.497 143 E N 1.450 121.587 120.200 -0.105 0.000 2.360 143 E HA 0.311 4.661 4.350 0.001 0.000 0.269 143 E C 0.193 176.724 176.600 -0.115 0.000 1.022 143 E CA -0.044 56.302 56.400 -0.089 0.000 0.887 143 E CB 0.952 30.613 29.700 -0.065 0.000 0.990 143 E HN 0.207 nan 8.360 nan 0.000 0.426 144 K N 2.346 122.688 120.400 -0.097 0.000 2.436 144 K HA 0.057 4.378 4.320 0.001 0.000 0.275 144 K C 0.183 176.700 176.600 -0.138 0.000 0.999 144 K CA -0.463 55.761 56.287 -0.106 0.000 0.980 144 K CB 0.471 32.921 32.500 -0.083 0.000 0.919 144 K HN 0.333 nan 8.250 nan 0.000 0.484 145 I N 5.201 125.661 120.570 -0.184 0.000 2.741 145 I HA -0.019 4.152 4.170 0.001 0.000 0.288 145 I C -1.794 174.174 176.117 -0.247 0.000 1.192 145 I CA -1.945 59.178 61.300 -0.295 0.000 1.426 145 I CB -0.501 37.158 38.000 -0.568 0.000 1.367 145 I HN 0.373 nan 8.210 nan 0.000 0.563 146 P HA 0.255 nan 4.420 nan 0.000 0.275 146 P C -0.561 176.644 177.300 -0.159 0.000 1.228 146 P CA -0.432 62.572 63.100 -0.161 0.000 0.786 146 P CB 0.699 32.307 31.700 -0.153 0.000 0.927 147 A N 2.364 125.119 122.820 -0.109 0.000 2.340 147 A HA 0.596 4.917 4.320 0.001 0.000 0.268 147 A C 0.596 178.142 177.584 -0.064 0.000 1.100 147 A CA -0.213 51.777 52.037 -0.079 0.000 0.803 147 A CB -0.009 18.958 19.000 -0.055 0.000 1.043 147 A HN 0.636 nan 8.150 nan 0.000 0.488 148 A N 0.000 122.794 122.820 -0.044 0.000 2.254 148 A HA 0.000 4.321 4.320 0.001 0.000 0.244 148 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 148 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 148 A HN 0.000 nan 8.150 nan 0.000 0.486