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 4hbi_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI ILMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 58.222 58.200 0.037 0.000 1.107 2 S CB 0.000 63.263 63.200 0.105 0.000 0.593 3 V N 0.700 120.571 119.914 -0.071 0.000 2.515 3 V HA -0.075 4.047 4.120 0.004 0.000 0.250 3 V C 1.582 177.508 176.094 -0.281 0.000 1.058 3 V CA 1.631 63.793 62.300 -0.231 0.000 1.064 3 V CB -1.060 30.554 31.823 -0.348 0.000 0.675 3 V HN 0.830 nan 8.190 nan 0.000 0.461 4 Y N 0.336 120.599 120.300 -0.061 0.000 2.200 4 Y HA -0.112 4.439 4.550 0.002 0.000 0.290 4 Y C 2.509 178.375 175.900 -0.057 0.000 1.137 4 Y CA 1.626 59.692 58.100 -0.057 0.000 1.163 4 Y CB -0.592 37.842 38.460 -0.044 0.000 0.988 4 Y HN 0.299 nan 8.280 nan 0.000 0.518 5 D N -0.070 120.395 120.400 0.108 0.000 2.117 5 D HA -0.143 4.499 4.640 0.004 0.000 0.197 5 D C 2.269 178.559 176.300 -0.016 0.000 0.987 5 D CA 1.422 55.443 54.000 0.036 0.000 0.829 5 D CB -0.458 40.361 40.800 0.030 0.000 0.961 5 D HN 0.343 nan 8.370 nan 0.000 0.460 6 A N 1.094 123.886 122.820 -0.047 0.000 1.930 6 A HA -0.004 4.318 4.320 0.004 0.000 0.217 6 A C 2.316 179.838 177.584 -0.104 0.000 1.175 6 A CA 1.956 53.945 52.037 -0.079 0.000 0.627 6 A CB -0.612 18.325 19.000 -0.105 0.000 0.815 6 A HN 0.223 nan 8.150 nan 0.000 0.443 7 A N -0.056 122.689 122.820 -0.125 0.000 1.972 7 A HA 0.154 4.476 4.320 0.004 0.000 0.219 7 A C 2.379 179.908 177.584 -0.092 0.000 1.169 7 A CA 1.873 53.828 52.037 -0.137 0.000 0.635 7 A CB -0.873 18.036 19.000 -0.152 0.000 0.810 7 A HN 1.097 nan 8.150 nan 0.000 0.446 8 A N -1.023 121.763 122.820 -0.056 0.000 2.172 8 A HA -0.093 4.229 4.320 0.004 0.000 0.216 8 A C 1.821 179.375 177.584 -0.050 0.000 1.154 8 A CA 1.304 53.316 52.037 -0.041 0.000 0.701 8 A CB -0.286 18.703 19.000 -0.017 0.000 0.789 8 A HN 0.499 nan 8.150 nan 0.000 0.465 9 Q N -0.317 119.446 119.800 -0.061 0.000 2.472 9 Q HA 0.132 4.474 4.340 0.004 0.000 0.208 9 Q C 0.147 176.102 176.000 -0.076 0.000 0.958 9 Q CA 0.361 56.128 55.803 -0.060 0.000 0.932 9 Q CB -0.325 28.377 28.738 -0.059 0.000 1.007 9 Q HN 0.631 nan 8.270 nan 0.000 0.508 10 L N 2.996 124.164 121.223 -0.092 0.000 2.375 10 L HA 0.123 4.466 4.340 0.004 0.000 0.276 10 L C 0.676 177.495 176.870 -0.086 0.000 1.162 10 L CA -0.349 54.427 54.840 -0.108 0.000 0.991 10 L CB -0.310 41.667 42.059 -0.137 0.000 1.315 10 L HN 0.028 nan 8.230 nan 0.000 0.431 11 T N -1.458 113.051 114.554 -0.075 0.000 2.788 11 T HA 0.376 4.728 4.350 0.004 0.000 0.280 11 T C 1.456 176.119 174.700 -0.061 0.000 0.984 11 T CA -0.081 61.983 62.100 -0.059 0.000 0.972 11 T CB 1.724 70.561 68.868 -0.051 0.000 1.039 11 T HN 0.433 nan 8.240 nan 0.000 0.530 12 A N 0.810 123.602 122.820 -0.047 0.000 1.892 12 A HA -0.158 4.164 4.320 0.004 0.000 0.218 12 A C 2.081 179.638 177.584 -0.044 0.000 1.188 12 A CA 1.996 54.008 52.037 -0.041 0.000 0.631 12 A CB -1.160 17.823 19.000 -0.029 0.000 0.822 12 A HN 0.938 nan 8.150 nan 0.000 0.447 13 D N -0.532 119.840 120.400 -0.045 0.000 2.178 13 D HA -0.067 4.576 4.640 0.004 0.000 0.202 13 D C 2.080 178.337 176.300 -0.072 0.000 0.974 13 D CA 1.307 55.277 54.000 -0.050 0.000 0.841 13 D CB -0.239 40.531 40.800 -0.051 0.000 0.953 13 D HN 0.254 nan 8.370 nan 0.000 0.478 14 V N 1.491 121.353 119.914 -0.087 0.000 2.307 14 V HA -0.231 3.891 4.120 0.004 0.000 0.245 14 V C 2.393 178.407 176.094 -0.134 0.000 1.045 14 V CA 1.513 63.742 62.300 -0.117 0.000 1.024 14 V CB -0.308 31.443 31.823 -0.120 0.000 0.651 14 V HN 0.136 nan 8.190 nan 0.000 0.449 15 K N 0.068 120.399 120.400 -0.116 0.000 2.032 15 K HA -0.267 4.055 4.320 0.004 0.000 0.209 15 K C 2.261 178.815 176.600 -0.076 0.000 1.048 15 K CA 1.784 58.001 56.287 -0.116 0.000 0.927 15 K CB -0.243 32.203 32.500 -0.089 0.000 0.712 15 K HN 0.202 nan 8.250 nan 0.000 0.441 16 K N 1.481 121.857 120.400 -0.039 0.000 2.057 16 K HA -0.147 4.175 4.320 0.004 0.000 0.207 16 K C 1.483 178.114 176.600 0.051 0.000 1.049 16 K CA 1.798 58.090 56.287 0.008 0.000 0.931 16 K CB -0.153 32.356 32.500 0.015 0.000 0.714 16 K HN 0.051 nan 8.250 nan 0.000 0.440 17 D N 0.159 120.574 120.400 0.025 0.000 2.178 17 D HA -0.122 4.521 4.640 0.004 0.000 0.202 17 D C 1.868 178.271 176.300 0.171 0.000 0.974 17 D CA 0.869 54.937 54.000 0.114 0.000 0.841 17 D CB -0.033 40.688 40.800 -0.131 0.000 0.953 17 D HN 0.210 nan 8.370 nan 0.000 0.478 18 L N 0.335 121.532 121.223 -0.043 0.000 2.027 18 L HA -0.118 4.224 4.340 0.004 0.000 0.206 18 L C 2.624 179.516 176.870 0.036 0.000 1.074 18 L CA 1.130 55.853 54.840 -0.196 0.000 0.745 18 L CB -0.176 41.609 42.059 -0.456 0.000 0.898 18 L HN -0.063 nan 8.230 nan 0.000 0.433 19 R N -0.220 120.309 120.500 0.048 0.000 2.075 19 R HA -0.141 4.201 4.340 0.004 0.000 0.232 19 R C 1.914 178.318 176.300 0.174 0.000 1.126 19 R CA 1.446 57.623 56.100 0.129 0.000 0.963 19 R CB -0.387 29.962 30.300 0.080 0.000 0.858 19 R HN 0.352 nan 8.270 nan 0.000 0.435 20 D N 0.220 120.719 120.400 0.165 0.000 2.144 20 D HA -0.119 4.523 4.640 0.004 0.000 0.199 20 D C 2.042 178.375 176.300 0.055 0.000 0.984 20 D CA 1.838 55.943 54.000 0.174 0.000 0.834 20 D CB -0.138 40.830 40.800 0.280 0.000 0.955 20 D HN 0.230 nan 8.370 nan 0.000 0.465 21 S N -0.569 115.081 115.700 -0.083 0.000 2.395 21 S HA -0.114 4.358 4.470 0.004 0.000 0.225 21 S C 2.033 176.509 174.600 -0.206 0.000 1.027 21 S CA 0.100 57.886 58.200 -0.689 0.000 0.965 21 S CB -0.895 61.945 63.200 -0.601 0.000 0.812 21 S HN 0.478 nan 8.310 nan 0.000 0.482 22 W N 2.865 124.179 121.300 0.024 0.000 2.374 22 W HA -0.069 4.594 4.660 0.005 0.000 0.288 22 W C 2.076 178.591 176.519 -0.007 0.000 1.218 22 W CA 1.545 58.940 57.345 0.082 0.000 1.245 22 W CB -0.188 29.373 29.460 0.169 0.000 1.126 22 W HN 0.365 nan 8.180 nan 0.000 0.545 23 K N 0.187 120.574 120.400 -0.022 0.000 2.113 23 K HA -0.216 4.106 4.320 0.004 0.000 0.208 23 K C 1.702 178.197 176.600 -0.175 0.000 1.047 23 K CA 1.903 58.137 56.287 -0.089 0.000 0.928 23 K CB -0.211 32.305 32.500 0.027 0.000 0.716 23 K HN 0.057 nan 8.250 nan 0.000 0.446 24 V N 0.942 120.768 119.914 -0.146 0.000 2.374 24 V HA -0.169 3.953 4.120 0.004 0.000 0.241 24 V C 2.229 178.164 176.094 -0.265 0.000 1.034 24 V CA 0.888 63.122 62.300 -0.110 0.000 1.037 24 V CB -0.204 31.700 31.823 0.136 0.000 0.682 24 V HN 0.260 nan 8.190 nan 0.000 0.463 25 I N 1.542 121.883 120.570 -0.382 0.000 2.226 25 I HA -0.151 4.021 4.170 0.004 0.000 0.245 25 I C 2.525 178.186 176.117 -0.761 0.000 1.100 25 I CA 2.157 63.169 61.300 -0.479 0.000 1.374 25 I CB -1.782 35.956 38.000 -0.437 0.000 1.057 25 I HN 0.418 nan 8.210 nan 0.000 0.413 26 G N -0.387 107.604 108.800 -1.349 0.000 2.679 26 G HA2 -0.115 3.847 3.960 0.004 0.000 0.212 26 G HA3 -0.115 3.847 3.960 0.004 0.000 0.212 26 G C 1.702 176.177 174.900 -0.709 0.000 1.137 26 G CA 0.535 44.683 45.100 -1.587 0.000 0.787 26 G HN 0.364 nan 8.290 nan 0.000 0.534 27 S N -0.134 115.273 115.700 -0.488 0.000 2.402 27 S HA -0.039 4.433 4.470 0.004 0.000 0.229 27 S C 0.762 175.235 174.600 -0.213 0.000 1.021 27 S CA 0.880 58.916 58.200 -0.273 0.000 0.974 27 S CB 0.081 63.164 63.200 -0.194 0.000 0.800 27 S HN 0.457 nan 8.310 nan 0.000 0.484 28 D N 0.468 120.728 120.400 -0.233 0.000 2.404 28 D HA 0.294 4.936 4.640 0.004 0.000 0.267 28 D C 0.535 176.730 176.300 -0.174 0.000 1.194 28 D CA -0.264 53.640 54.000 -0.160 0.000 0.910 28 D CB 0.381 41.107 40.800 -0.124 0.000 1.090 28 D HN -0.083 nan 8.370 nan 0.000 0.511 29 K N 1.520 121.821 120.400 -0.165 0.000 2.057 29 K HA -0.131 4.191 4.320 0.004 0.000 0.206 29 K C 1.705 178.264 176.600 -0.069 0.000 1.050 29 K CA 0.819 57.018 56.287 -0.147 0.000 0.935 29 K CB 0.344 32.746 32.500 -0.164 0.000 0.715 29 K HN 0.219 nan 8.250 nan 0.000 0.439 30 K N 0.473 120.853 120.400 -0.034 0.000 2.001 30 K HA -0.120 4.202 4.320 0.004 0.000 0.208 30 K C 2.206 178.788 176.600 -0.030 0.000 1.048 30 K CA 1.628 57.910 56.287 -0.010 0.000 0.932 30 K CB -0.314 32.189 32.500 0.006 0.000 0.715 30 K HN 0.195 nan 8.250 nan 0.000 0.437 31 G N 0.452 109.224 108.800 -0.046 0.000 2.421 31 G HA2 -0.264 3.698 3.960 0.004 0.000 0.216 31 G HA3 -0.264 3.698 3.960 0.004 0.000 0.216 31 G C 1.097 175.956 174.900 -0.068 0.000 1.171 31 G CA 1.214 46.283 45.100 -0.051 0.000 0.775 31 G HN 0.441 nan 8.290 nan 0.000 0.543 32 N N 0.217 118.859 118.700 -0.097 0.000 2.333 32 N HA 0.033 4.775 4.740 0.004 0.000 0.178 32 N C 2.349 177.798 175.510 -0.103 0.000 1.018 32 N CA 0.431 53.412 53.050 -0.115 0.000 0.882 32 N CB -0.052 38.334 38.487 -0.167 0.000 0.984 32 N HN 0.326 nan 8.380 nan 0.000 0.434 33 G N 0.871 109.621 108.800 -0.083 0.000 2.421 33 G HA2 -0.180 3.783 3.960 0.004 0.000 0.216 33 G HA3 -0.180 3.783 3.960 0.004 0.000 0.216 33 G C 1.556 176.420 174.900 -0.061 0.000 1.171 33 G CA 0.485 45.546 45.100 -0.065 0.000 0.775 33 G HN 0.091 nan 8.290 nan 0.000 0.543 34 V N 1.456 121.345 119.914 -0.041 0.000 2.427 34 V HA -0.082 4.040 4.120 0.004 0.000 0.248 34 V C 3.300 179.366 176.094 -0.048 0.000 1.051 34 V CA 1.896 64.182 62.300 -0.024 0.000 1.048 34 V CB -0.629 31.192 31.823 -0.003 0.000 0.666 34 V HN 0.468 nan 8.190 nan 0.000 0.456 35 A N -0.443 122.341 122.820 -0.060 0.000 1.933 35 A HA -0.178 4.144 4.320 0.004 0.000 0.218 35 A C 2.135 179.660 177.584 -0.098 0.000 1.175 35 A CA 1.754 53.750 52.037 -0.068 0.000 0.628 35 A CB -0.518 18.441 19.000 -0.069 0.000 0.814 35 A HN 0.415 nan 8.150 nan 0.000 0.444 36 L N -0.857 120.294 121.223 -0.119 0.000 1.994 36 L HA -0.167 4.175 4.340 0.004 0.000 0.208 36 L C 2.514 179.251 176.870 -0.222 0.000 1.071 36 L CA 1.969 56.717 54.840 -0.153 0.000 0.745 36 L CB -0.554 41.419 42.059 -0.142 0.000 0.892 36 L HN 0.299 nan 8.230 nan 0.000 0.431 37 M N -1.046 118.405 119.600 -0.248 0.000 2.132 37 M HA -0.121 4.361 4.480 0.004 0.000 0.263 37 M C 2.286 178.275 176.300 -0.518 0.000 1.065 37 M CA 2.086 57.099 55.300 -0.478 0.000 1.122 37 M CB -1.863 30.546 32.600 -0.319 0.000 1.365 37 M HN 0.517 nan 8.290 nan 0.000 0.411 38 T N -3.008 111.442 114.554 -0.173 0.000 2.915 38 T HA -0.064 4.288 4.350 0.004 0.000 0.269 38 T C 1.765 176.436 174.700 -0.048 0.000 1.071 38 T CA 1.723 63.817 62.100 -0.011 0.000 1.132 38 T CB -0.797 68.095 68.868 0.040 0.000 0.878 38 T HN 0.262 nan 8.240 nan 0.000 0.479 39 T N 2.128 116.618 114.554 -0.107 0.000 2.821 39 T HA 0.082 4.435 4.350 0.004 0.000 0.267 39 T C 1.752 176.389 174.700 -0.106 0.000 1.046 39 T CA 1.043 63.094 62.100 -0.081 0.000 1.139 39 T CB -0.467 68.350 68.868 -0.085 0.000 0.871 39 T HN 0.251 nan 8.240 nan 0.000 0.454 40 L N 0.588 121.670 121.223 -0.234 0.000 2.017 40 L HA -0.013 4.329 4.340 0.004 0.000 0.208 40 L C 1.866 178.668 176.870 -0.112 0.000 1.073 40 L CA 1.837 56.527 54.840 -0.250 0.000 0.745 40 L CB -0.757 41.021 42.059 -0.469 0.000 0.894 40 L HN 0.123 nan 8.230 nan 0.000 0.432 41 F N -0.028 119.884 119.950 -0.062 0.000 2.186 41 F HA -0.029 4.500 4.527 0.003 0.000 0.299 41 F C 2.533 178.321 175.800 -0.020 0.000 1.090 41 F CA 0.734 58.707 58.000 -0.046 0.000 1.307 41 F CB -1.642 37.311 39.000 -0.078 0.000 1.019 41 F HN 0.207 nan 8.300 nan 0.000 0.489 42 A N 0.051 122.961 122.820 0.150 0.000 1.873 42 A HA -0.149 4.173 4.320 0.004 0.000 0.215 42 A C 1.892 179.514 177.584 0.063 0.000 1.186 42 A CA 2.000 54.088 52.037 0.085 0.000 0.616 42 A CB -0.769 18.259 19.000 0.047 0.000 0.823 42 A HN 0.248 nan 8.150 nan 0.000 0.442 43 D N -0.466 119.961 120.400 0.045 0.000 2.249 43 D HA 0.019 4.662 4.640 0.004 0.000 0.205 43 D C -0.174 176.158 176.300 0.053 0.000 0.962 43 D CA 0.855 54.877 54.000 0.035 0.000 0.860 43 D CB -0.192 40.616 40.800 0.013 0.000 0.955 43 D HN 0.506 nan 8.370 nan 0.000 0.505 44 N N 0.556 119.304 118.700 0.079 0.000 2.752 44 N HA 0.096 4.838 4.740 0.004 0.000 0.260 44 N C 0.642 176.244 175.510 0.154 0.000 1.562 44 N CA -0.176 52.935 53.050 0.103 0.000 0.788 44 N CB 1.227 39.774 38.487 0.100 0.000 1.192 44 N HN -0.198 nan 8.380 nan 0.000 0.503 45 Q N 0.729 120.603 119.800 0.123 0.000 2.248 45 Q HA -0.205 4.138 4.340 0.004 0.000 0.208 45 Q C 1.603 177.669 176.000 0.111 0.000 0.984 45 Q CA 1.176 57.048 55.803 0.115 0.000 0.875 45 Q CB 0.138 28.914 28.738 0.062 0.000 0.910 45 Q HN 0.699 nan 8.270 nan 0.000 0.433 46 E N 0.314 120.578 120.200 0.108 0.000 2.333 46 E HA -0.131 4.222 4.350 0.004 0.000 0.198 46 E C 1.463 178.151 176.600 0.146 0.000 1.007 46 E CA 1.569 58.023 56.400 0.090 0.000 0.845 46 E CB -0.476 29.273 29.700 0.080 0.000 0.766 46 E HN 0.374 nan 8.360 nan 0.000 0.507 47 T N -1.108 113.614 114.554 0.280 0.000 3.067 47 T HA 0.119 4.471 4.350 0.004 0.000 0.261 47 T C 2.123 177.172 174.700 0.582 0.000 1.110 47 T CA 0.295 62.697 62.100 0.503 0.000 1.113 47 T CB -0.471 68.719 68.868 0.537 0.000 0.917 47 T HN 0.133 nan 8.240 nan 0.000 0.499 48 I N 1.939 122.704 120.570 0.325 0.000 2.335 48 I HA -0.086 4.086 4.170 0.004 0.000 0.251 48 I C 2.948 179.135 176.117 0.118 0.000 1.129 48 I CA 1.283 62.641 61.300 0.097 0.000 1.402 48 I CB -0.895 37.004 38.000 -0.168 0.000 1.069 48 I HN 0.436 nan 8.210 nan 0.000 0.424 49 G N 0.343 109.149 108.800 0.011 0.000 2.475 49 G HA2 -0.278 3.684 3.960 0.004 0.000 0.220 49 G HA3 -0.278 3.684 3.960 0.004 0.000 0.220 49 G C 1.366 176.190 174.900 -0.126 0.000 1.125 49 G CA 0.715 45.745 45.100 -0.117 0.000 0.755 49 G HN 0.347 nan 8.290 nan 0.000 0.565 50 Y N -0.731 119.587 120.300 0.030 0.000 2.439 50 Y HA 0.181 4.733 4.550 0.004 0.000 0.292 50 Y C 1.315 176.996 175.900 -0.364 0.000 1.130 50 Y CA 0.212 58.194 58.100 -0.196 0.000 1.254 50 Y CB -0.103 38.157 38.460 -0.333 0.000 1.000 50 Y HN 0.195 nan 8.280 nan 0.000 0.554 51 F N -0.497 119.525 119.950 0.120 0.000 2.750 51 F HA 0.228 4.758 4.527 0.005 0.000 0.297 51 F C 1.367 177.139 175.800 -0.046 0.000 1.138 51 F CA -0.608 57.410 58.000 0.030 0.000 1.346 51 F CB -0.132 38.904 39.000 0.061 0.000 0.965 51 F HN -0.144 nan 8.300 nan 0.000 0.514 52 K N 0.423 120.862 120.400 0.066 0.000 2.113 52 K HA -0.233 4.089 4.320 0.004 0.000 0.208 52 K C 2.191 178.802 176.600 0.018 0.000 1.047 52 K CA 1.288 57.584 56.287 0.014 0.000 0.928 52 K CB -0.129 32.363 32.500 -0.014 0.000 0.716 52 K HN 0.258 nan 8.250 nan 0.000 0.446 53 R N 0.807 121.324 120.500 0.027 0.000 2.193 53 R HA -0.101 4.241 4.340 0.004 0.000 0.229 53 R C 1.535 177.862 176.300 0.045 0.000 1.110 53 R CA 0.809 56.925 56.100 0.027 0.000 0.988 53 R CB -0.005 30.307 30.300 0.020 0.000 0.871 53 R HN 0.061 nan 8.270 nan 0.000 0.458 54 L N -0.066 121.201 121.223 0.072 0.000 2.478 54 L HA 0.127 4.469 4.340 0.004 0.000 0.223 54 L C 1.430 178.316 176.870 0.028 0.000 1.140 54 L CA 1.458 56.341 54.840 0.072 0.000 0.842 54 L CB -0.490 41.636 42.059 0.112 0.000 0.953 54 L HN 0.474 nan 8.230 nan 0.000 0.452 55 G N -0.520 108.284 108.800 0.005 0.000 2.512 55 G HA2 -0.340 3.622 3.960 0.004 0.000 0.254 55 G HA3 -0.340 3.622 3.960 0.004 0.000 0.254 55 G C -0.148 174.727 174.900 -0.042 0.000 1.199 55 G CA 0.037 45.129 45.100 -0.013 0.000 0.941 55 G HN 0.238 nan 8.290 nan 0.000 0.569 56 D N 0.690 121.069 120.400 -0.036 0.000 2.402 56 D HA 0.425 5.067 4.640 0.004 0.000 0.235 56 D C 1.567 177.833 176.300 -0.058 0.000 1.226 56 D CA 0.404 54.373 54.000 -0.052 0.000 0.918 56 D CB 0.866 41.647 40.800 -0.032 0.000 1.043 56 D HN 0.372 nan 8.370 nan 0.000 0.506 57 V N 3.141 122.983 119.914 -0.121 0.000 2.867 57 V HA -0.203 3.919 4.120 0.004 0.000 0.260 57 V C 2.198 178.262 176.094 -0.050 0.000 1.099 57 V CA 2.060 64.276 62.300 -0.141 0.000 1.122 57 V CB -0.406 31.137 31.823 -0.466 0.000 0.708 57 V HN 0.670 nan 8.190 nan 0.000 0.490 58 S N -1.126 114.546 115.700 -0.046 0.000 2.515 58 S HA -0.119 4.353 4.470 0.004 0.000 0.231 58 S C 1.644 176.248 174.600 0.006 0.000 0.987 58 S CA 0.370 58.565 58.200 -0.008 0.000 0.936 58 S CB -0.167 63.023 63.200 -0.017 0.000 0.766 58 S HN 0.566 nan 8.310 nan 0.000 0.528 59 Q N 1.256 121.059 119.800 0.004 0.000 2.378 59 Q HA 0.210 4.552 4.340 0.004 0.000 0.205 59 Q C 1.791 177.804 176.000 0.022 0.000 0.954 59 Q CA 0.738 56.547 55.803 0.011 0.000 0.901 59 Q CB -1.065 27.678 28.738 0.008 0.000 0.981 59 Q HN 0.683 nan 8.270 nan 0.000 0.483 60 G N 1.495 110.317 108.800 0.037 0.000 2.622 60 G HA2 -0.465 3.497 3.960 0.004 0.000 0.307 60 G HA3 -0.465 3.497 3.960 0.004 0.000 0.307 60 G C 0.900 175.824 174.900 0.040 0.000 1.226 60 G CA 0.775 45.902 45.100 0.046 0.000 0.997 60 G HN 0.360 nan 8.290 nan 0.000 0.551 61 M N 1.284 120.901 119.600 0.029 0.000 2.195 61 M HA 0.107 4.589 4.480 0.004 0.000 0.260 61 M C 2.705 179.020 176.300 0.025 0.000 1.066 61 M CA 2.878 58.193 55.300 0.025 0.000 1.089 61 M CB -0.699 31.909 32.600 0.015 0.000 1.377 61 M HN 1.235 nan 8.290 nan 0.000 0.411 62 A N -0.544 122.288 122.820 0.022 0.000 2.167 62 A HA -0.010 4.312 4.320 0.004 0.000 0.214 62 A C 1.109 178.707 177.584 0.023 0.000 1.151 62 A CA 0.494 52.542 52.037 0.019 0.000 0.735 62 A CB -0.808 18.200 19.000 0.013 0.000 0.802 62 A HN 0.556 nan 8.150 nan 0.000 0.467 63 N N 0.818 119.536 118.700 0.030 0.000 2.420 63 N HA 0.060 4.802 4.740 0.004 0.000 0.249 63 N C -0.463 175.074 175.510 0.045 0.000 1.033 63 N CA -0.207 52.863 53.050 0.034 0.000 0.944 63 N CB 0.711 39.220 38.487 0.036 0.000 1.113 63 N HN 0.121 nan 8.380 nan 0.000 0.502 64 D N 3.444 123.868 120.400 0.041 0.000 2.149 64 D HA -0.151 4.491 4.640 0.004 0.000 0.198 64 D C 1.163 177.502 176.300 0.064 0.000 0.990 64 D CA 1.467 55.495 54.000 0.046 0.000 0.839 64 D CB 0.430 41.252 40.800 0.037 0.000 0.948 64 D HN 0.615 nan 8.370 nan 0.000 0.460 65 K N 0.013 120.454 120.400 0.069 0.000 2.057 65 K HA -0.078 4.245 4.320 0.004 0.000 0.206 65 K C 2.079 178.761 176.600 0.137 0.000 1.050 65 K CA 0.284 56.627 56.287 0.093 0.000 0.935 65 K CB -0.134 32.415 32.500 0.081 0.000 0.715 65 K HN 0.022 nan 8.250 nan 0.000 0.439 66 L N 1.655 122.953 121.223 0.125 0.000 2.046 66 L HA -0.134 4.208 4.340 0.004 0.000 0.208 66 L C 2.357 179.322 176.870 0.158 0.000 1.077 66 L CA 1.621 56.559 54.840 0.164 0.000 0.747 66 L CB -0.360 41.777 42.059 0.131 0.000 0.896 66 L HN 0.025 nan 8.230 nan 0.000 0.432 67 R N -0.788 119.776 120.500 0.106 0.000 2.081 67 R HA -0.125 4.217 4.340 0.004 0.000 0.235 67 R C 2.170 178.524 176.300 0.090 0.000 1.131 67 R CA 1.372 57.522 56.100 0.082 0.000 0.960 67 R CB -0.746 29.588 30.300 0.058 0.000 0.856 67 R HN 0.558 nan 8.270 nan 0.000 0.436 68 G N -0.614 108.247 108.800 0.102 0.000 2.418 68 G HA2 -0.344 3.618 3.960 0.004 0.000 0.217 68 G HA3 -0.344 3.618 3.960 0.004 0.000 0.217 68 G C 1.240 176.215 174.900 0.124 0.000 1.158 68 G CA 1.293 46.453 45.100 0.100 0.000 0.771 68 G HN 0.498 nan 8.290 nan 0.000 0.545 69 H N 1.072 120.205 119.070 0.105 0.000 2.321 69 H HA -0.023 4.534 4.556 0.003 0.000 0.300 69 H C 2.751 178.154 175.328 0.125 0.000 1.087 69 H CA 2.029 58.157 56.048 0.134 0.000 1.319 69 H CB -0.181 29.686 29.762 0.175 0.000 1.379 69 H HN 0.278 nan 8.280 nan 0.000 0.501 70 S N -0.007 115.677 115.700 -0.026 0.000 2.370 70 S HA -0.135 4.338 4.470 0.004 0.000 0.226 70 S C 2.313 176.891 174.600 -0.037 0.000 1.033 70 S CA 1.440 59.601 58.200 -0.065 0.000 1.011 70 S CB -0.263 62.948 63.200 0.018 0.000 0.852 70 S HN 0.411 nan 8.310 nan 0.000 0.457 71 I N 1.271 121.861 120.570 0.033 0.000 2.179 71 I HA -0.163 4.009 4.170 0.004 0.000 0.242 71 I C 2.090 178.330 176.117 0.205 0.000 1.088 71 I CA 1.199 62.570 61.300 0.118 0.000 1.357 71 I CB -0.367 37.720 38.000 0.144 0.000 1.051 71 I HN 0.250 nan 8.210 nan 0.000 0.409 72 I N 0.505 121.146 120.570 0.117 0.000 2.286 72 I HA -0.299 3.873 4.170 0.004 0.000 0.248 72 I C 2.608 178.787 176.117 0.104 0.000 1.115 72 I CA 1.343 62.723 61.300 0.134 0.000 1.392 72 I CB -0.262 37.775 38.000 0.060 0.000 1.065 72 I HN 0.297 nan 8.210 nan 0.000 0.418 73 L N 0.382 121.578 121.223 -0.045 0.000 2.042 73 L HA -0.261 4.081 4.340 0.004 0.000 0.210 73 L C 2.604 179.485 176.870 0.018 0.000 1.076 73 L CA 1.559 56.384 54.840 -0.025 0.000 0.749 73 L CB -0.149 41.827 42.059 -0.139 0.000 0.893 73 L HN 0.174 nan 8.230 nan 0.000 0.432 74 M N -1.410 118.209 119.600 0.031 0.000 2.296 74 M HA -0.192 4.291 4.480 0.004 0.000 0.265 74 M C 2.147 178.419 176.300 -0.047 0.000 1.064 74 M CA 1.572 56.900 55.300 0.046 0.000 1.109 74 M CB -1.159 31.443 32.600 0.004 0.000 1.396 74 M HN 0.313 nan 8.290 nan 0.000 0.430 75 Y N 0.215 120.533 120.300 0.031 0.000 2.439 75 Y HA -0.002 4.551 4.550 0.004 0.000 0.292 75 Y C 2.511 178.321 175.900 -0.151 0.000 1.130 75 Y CA 1.093 59.188 58.100 -0.010 0.000 1.254 75 Y CB -0.627 37.834 38.460 0.002 0.000 1.000 75 Y HN 0.259 nan 8.280 nan 0.000 0.554 76 A N -0.473 122.283 122.820 -0.107 0.000 1.929 76 A HA -0.114 4.208 4.320 0.004 0.000 0.216 76 A C 2.010 179.030 177.584 -0.940 0.000 1.176 76 A CA 1.203 52.963 52.037 -0.463 0.000 0.628 76 A CB -0.759 18.051 19.000 -0.316 0.000 0.816 76 A HN 0.316 nan 8.150 nan 0.000 0.444 77 L N -0.407 120.454 121.223 -0.602 0.000 2.046 77 L HA -0.169 4.174 4.340 0.004 0.000 0.208 77 L C 2.601 178.977 176.870 -0.823 0.000 1.077 77 L CA 2.271 56.741 54.840 -0.617 0.000 0.747 77 L CB -1.116 40.714 42.059 -0.382 0.000 0.896 77 L HN 0.556 nan 8.230 nan 0.000 0.432 78 Q N -0.152 119.252 119.800 -0.659 0.000 2.096 78 Q HA -0.251 4.091 4.340 0.004 0.000 0.204 78 Q C 2.114 177.928 176.000 -0.311 0.000 0.982 78 Q CA 2.024 57.565 55.803 -0.437 0.000 0.850 78 Q CB -0.438 28.274 28.738 -0.043 0.000 0.901 78 Q HN 0.467 nan 8.270 nan 0.000 0.422 79 N N -0.634 117.897 118.700 -0.282 0.000 2.058 79 N HA -0.152 4.590 4.740 0.004 0.000 0.191 79 N C 1.387 176.823 175.510 -0.122 0.000 1.037 79 N CA 1.602 54.541 53.050 -0.185 0.000 0.848 79 N CB -0.419 37.938 38.487 -0.217 0.000 1.021 79 N HN 0.261 nan 8.380 nan 0.000 0.422 80 F N 1.244 121.039 119.950 -0.260 0.000 2.126 80 F HA -0.093 4.435 4.527 0.002 0.000 0.299 80 F C 2.344 177.959 175.800 -0.309 0.000 1.096 80 F CA 0.338 58.165 58.000 -0.288 0.000 1.255 80 F CB -0.890 37.906 39.000 -0.339 0.000 0.997 80 F HN 0.058 nan 8.300 nan 0.000 0.479 81 I N 0.223 120.657 120.570 -0.227 0.000 2.226 81 I HA -0.251 3.921 4.170 0.004 0.000 0.245 81 I C 1.864 177.888 176.117 -0.155 0.000 1.100 81 I CA 1.476 62.602 61.300 -0.289 0.000 1.374 81 I CB -1.247 36.426 38.000 -0.546 0.000 1.057 81 I HN 0.080 nan 8.210 nan 0.000 0.413 82 D N 0.413 120.743 120.400 -0.118 0.000 2.264 82 D HA -0.133 4.509 4.640 0.004 0.000 0.208 82 D C 1.879 178.157 176.300 -0.036 0.000 0.966 82 D CA 0.735 54.705 54.000 -0.050 0.000 0.864 82 D CB -0.045 40.741 40.800 -0.023 0.000 0.933 82 D HN 0.340 nan 8.370 nan 0.000 0.499 83 Q N -0.224 119.552 119.800 -0.039 0.000 2.360 83 Q HA 0.179 4.521 4.340 0.004 0.000 0.202 83 Q C 2.089 178.055 176.000 -0.058 0.000 0.915 83 Q CA -0.114 55.670 55.803 -0.032 0.000 0.943 83 Q CB 0.271 29.002 28.738 -0.012 0.000 1.064 83 Q HN 0.376 nan 8.270 nan 0.000 0.511 84 L N 0.485 121.662 121.223 -0.078 0.000 2.191 84 L HA -0.178 4.164 4.340 0.004 0.000 0.212 84 L C 1.442 178.271 176.870 -0.068 0.000 1.103 84 L CA 0.961 55.744 54.840 -0.094 0.000 0.769 84 L CB -0.206 41.785 42.059 -0.114 0.000 0.908 84 L HN 0.139 nan 8.230 nan 0.000 0.438 85 D N -0.135 120.236 120.400 -0.047 0.000 2.178 85 D HA -0.122 4.520 4.640 0.004 0.000 0.201 85 D C 0.907 177.189 176.300 -0.030 0.000 0.980 85 D CA 1.072 55.052 54.000 -0.033 0.000 0.842 85 D CB -0.071 40.717 40.800 -0.020 0.000 0.948 85 D HN 0.166 nan 8.370 nan 0.000 0.472 86 N N -0.099 118.582 118.700 -0.031 0.000 2.569 86 N HA 0.142 4.884 4.740 0.004 0.000 0.254 86 N C -2.183 173.307 175.510 -0.033 0.000 1.004 86 N CA -1.928 51.108 53.050 -0.024 0.000 0.904 86 N CB 2.105 40.584 38.487 -0.013 0.000 1.165 86 N HN -0.285 nan 8.380 nan 0.000 0.513 87 P HA -0.089 nan 4.420 nan 0.000 0.216 87 P C 0.472 177.752 177.300 -0.034 0.000 1.150 87 P CA 1.086 64.159 63.100 -0.046 0.000 0.843 87 P CB 0.506 32.188 31.700 -0.030 0.000 0.787 88 D N -0.874 119.524 120.400 -0.003 0.000 2.144 88 D HA -0.136 4.506 4.640 0.004 0.000 0.199 88 D C 1.484 177.782 176.300 -0.003 0.000 0.984 88 D CA 1.137 55.148 54.000 0.018 0.000 0.834 88 D CB -0.664 40.154 40.800 0.030 0.000 0.955 88 D HN 0.176 nan 8.370 nan 0.000 0.465 89 D N -0.023 120.370 120.400 -0.011 0.000 2.162 89 D HA -0.070 4.572 4.640 0.004 0.000 0.203 89 D C 2.162 178.446 176.300 -0.026 0.000 0.967 89 D CA 0.104 54.099 54.000 -0.009 0.000 0.840 89 D CB -0.257 40.541 40.800 -0.002 0.000 0.972 89 D HN 0.119 nan 8.370 nan 0.000 0.482 90 L N 0.718 121.907 121.223 -0.057 0.000 2.012 90 L HA -0.160 4.183 4.340 0.004 0.000 0.210 90 L C 2.180 178.959 176.870 -0.151 0.000 1.073 90 L CA 1.420 56.199 54.840 -0.103 0.000 0.748 90 L CB -0.459 41.512 42.059 -0.146 0.000 0.891 90 L HN -0.134 nan 8.230 nan 0.000 0.431 91 V N -0.246 119.569 119.914 -0.165 0.000 2.295 91 V HA -0.344 3.778 4.120 0.004 0.000 0.246 91 V C 2.863 178.863 176.094 -0.156 0.000 1.049 91 V CA 1.738 63.894 62.300 -0.240 0.000 1.024 91 V CB -0.947 30.676 31.823 -0.334 0.000 0.648 91 V HN 0.877 nan 8.190 nan 0.000 0.447 92 C N -1.214 118.044 119.300 -0.070 0.000 2.432 92 C HA -0.014 4.448 4.460 0.004 0.000 0.280 92 C C 2.501 177.499 174.990 0.013 0.000 1.353 92 C CA 0.429 59.437 59.018 -0.018 0.000 1.766 92 C CB -1.287 26.461 27.740 0.013 0.000 1.924 92 C HN 0.314 nan 8.230 nan 0.000 0.509 93 V N 1.145 121.074 119.914 0.024 0.000 2.379 93 V HA -0.119 4.003 4.120 0.004 0.000 0.245 93 V C 2.871 179.053 176.094 0.147 0.000 1.044 93 V CA 2.022 64.384 62.300 0.104 0.000 1.036 93 V CB -0.530 31.370 31.823 0.129 0.000 0.664 93 V HN 0.524 nan 8.190 nan 0.000 0.453 94 V N 0.007 119.910 119.914 -0.018 0.000 2.295 94 V HA -0.279 3.844 4.120 0.004 0.000 0.246 94 V C 2.430 178.549 176.094 0.042 0.000 1.049 94 V CA 2.181 64.417 62.300 -0.107 0.000 1.024 94 V CB -0.597 31.002 31.823 -0.373 0.000 0.648 94 V HN 0.619 nan 8.190 nan 0.000 0.447 95 E N -0.099 120.089 120.200 -0.020 0.000 2.110 95 E HA -0.287 4.066 4.350 0.004 0.000 0.193 95 E C 2.207 178.847 176.600 0.068 0.000 0.988 95 E CA 1.419 57.819 56.400 0.000 0.000 0.804 95 E CB -0.147 29.532 29.700 -0.035 0.000 0.745 95 E HN 0.430 nan 8.360 nan 0.000 0.458 96 K N 1.235 121.696 120.400 0.103 0.000 2.026 96 K HA -0.188 4.134 4.320 0.004 0.000 0.208 96 K C 1.788 178.495 176.600 0.179 0.000 1.048 96 K CA 1.277 57.636 56.287 0.120 0.000 0.929 96 K CB -0.661 31.911 32.500 0.119 0.000 0.713 96 K HN 0.128 nan 8.250 nan 0.000 0.439 97 F N 0.799 120.814 119.950 0.109 0.000 2.161 97 F HA -0.094 4.435 4.527 0.003 0.000 0.300 97 F C 1.832 177.757 175.800 0.208 0.000 1.089 97 F CA 1.744 59.853 58.000 0.182 0.000 1.282 97 F CB -0.582 38.581 39.000 0.271 0.000 1.010 97 F HN 0.105 nan 8.300 nan 0.000 0.485 98 A N 0.004 122.919 122.820 0.159 0.000 1.972 98 A HA -0.090 4.232 4.320 0.004 0.000 0.219 98 A C 2.285 179.866 177.584 -0.006 0.000 1.169 98 A CA 1.603 53.648 52.037 0.013 0.000 0.635 98 A CB -1.383 17.621 19.000 0.006 0.000 0.810 98 A HN 0.308 nan 8.150 nan 0.000 0.446 99 V N 1.150 121.064 119.914 0.001 0.000 2.231 99 V HA -0.347 3.775 4.120 0.004 0.000 0.250 99 V C 2.285 178.346 176.094 -0.055 0.000 1.058 99 V CA 2.425 64.715 62.300 -0.017 0.000 1.022 99 V CB -0.950 30.870 31.823 -0.004 0.000 0.640 99 V HN 0.590 nan 8.190 nan 0.000 0.445 100 N N -0.848 117.788 118.700 -0.106 0.000 2.309 100 N HA -0.123 4.619 4.740 0.004 0.000 0.182 100 N C 1.684 177.028 175.510 -0.277 0.000 1.018 100 N CA 1.274 54.209 53.050 -0.193 0.000 0.876 100 N CB -0.430 37.902 38.487 -0.257 0.000 0.972 100 N HN 0.669 nan 8.380 nan 0.000 0.434 101 H N 0.079 119.032 119.070 -0.195 0.000 2.395 101 H HA 0.185 4.743 4.556 0.003 0.000 0.299 101 H C 1.967 177.229 175.328 -0.110 0.000 1.070 101 H CA 0.748 56.700 56.048 -0.160 0.000 1.356 101 H CB 0.046 29.700 29.762 -0.180 0.000 1.401 101 H HN 0.143 nan 8.280 nan 0.000 0.524 102 I N -0.041 120.534 120.570 0.007 0.000 2.252 102 I HA -0.246 3.926 4.170 0.004 0.000 0.245 102 I C 1.970 178.074 176.117 -0.022 0.000 1.102 102 I CA 1.402 62.698 61.300 -0.007 0.000 1.385 102 I CB -0.285 37.709 38.000 -0.011 0.000 1.064 102 I HN 0.270 nan 8.210 nan 0.000 0.414 103 T N 0.471 115.000 114.554 -0.043 0.000 2.759 103 T HA -0.168 4.185 4.350 0.004 0.000 0.269 103 T C 1.806 176.481 174.700 -0.042 0.000 1.042 103 T CA 1.223 63.297 62.100 -0.042 0.000 1.140 103 T CB -0.279 68.555 68.868 -0.057 0.000 0.864 103 T HN 0.329 nan 8.240 nan 0.000 0.455 104 R N 0.818 121.276 120.500 -0.070 0.000 2.313 104 R HA 0.172 4.514 4.340 0.004 0.000 0.199 104 R C 0.270 176.568 176.300 -0.004 0.000 0.958 104 R CA 0.072 56.139 56.100 -0.056 0.000 1.047 104 R CB -0.030 30.187 30.300 -0.139 0.000 0.955 104 R HN 0.321 nan 8.270 nan 0.000 0.481 105 K N 0.926 121.328 120.400 0.003 0.000 3.096 105 K HA -0.145 4.177 4.320 0.004 0.000 0.266 105 K C -0.686 175.925 176.600 0.019 0.000 1.043 105 K CA 0.423 56.732 56.287 0.037 0.000 0.758 105 K CB -0.930 31.620 32.500 0.083 0.000 1.260 105 K HN 0.149 nan 8.250 nan 0.000 0.481 106 I N 1.826 122.370 120.570 -0.043 0.000 2.301 106 I HA 0.044 4.216 4.170 0.004 0.000 0.292 106 I C 1.435 177.570 176.117 0.030 0.000 1.046 106 I CA 0.011 61.262 61.300 -0.081 0.000 1.282 106 I CB 0.687 38.684 38.000 -0.006 0.000 1.409 106 I HN 0.218 nan 8.210 nan 0.000 0.484 107 S N 5.091 120.822 115.700 0.052 0.000 2.655 107 S HA 0.511 4.984 4.470 0.004 0.000 0.265 107 S C 1.349 176.004 174.600 0.092 0.000 1.240 107 S CA -0.067 58.171 58.200 0.063 0.000 0.986 107 S CB 1.458 64.700 63.200 0.070 0.000 0.985 107 S HN 0.656 nan 8.310 nan 0.000 0.562 108 A N 0.980 123.839 122.820 0.065 0.000 1.908 108 A HA 0.121 4.443 4.320 0.004 0.000 0.218 108 A C 2.378 180.040 177.584 0.129 0.000 1.181 108 A CA 1.888 53.972 52.037 0.079 0.000 0.627 108 A CB -1.731 17.289 19.000 0.033 0.000 0.818 108 A HN 1.338 nan 8.150 nan 0.000 0.445 109 A N -0.669 122.212 122.820 0.101 0.000 1.930 109 A HA -0.112 4.211 4.320 0.004 0.000 0.217 109 A C 1.960 179.614 177.584 0.117 0.000 1.175 109 A CA 2.038 54.135 52.037 0.099 0.000 0.627 109 A CB -0.394 18.655 19.000 0.081 0.000 0.815 109 A HN 0.534 nan 8.150 nan 0.000 0.443 110 E N -0.989 119.287 120.200 0.127 0.000 2.046 110 E HA -0.102 4.250 4.350 0.004 0.000 0.190 110 E C 1.610 178.284 176.600 0.124 0.000 0.982 110 E CA 1.093 57.566 56.400 0.122 0.000 0.800 110 E CB -0.393 29.357 29.700 0.085 0.000 0.756 110 E HN 0.544 nan 8.360 nan 0.000 0.449 111 F N 0.283 120.248 119.950 0.024 0.000 2.134 111 F HA -0.045 4.484 4.527 0.004 0.000 0.299 111 F C 2.059 177.889 175.800 0.049 0.000 1.097 111 F CA 1.794 59.815 58.000 0.035 0.000 1.264 111 F CB -0.537 38.474 39.000 0.017 0.000 1.001 111 F HN 0.160 nan 8.300 nan 0.000 0.479 112 G N -0.218 108.711 108.800 0.215 0.000 2.501 112 G HA2 -0.277 3.685 3.960 0.004 0.000 0.220 112 G HA3 -0.277 3.685 3.960 0.004 0.000 0.220 112 G C 1.633 176.563 174.900 0.050 0.000 1.114 112 G CA 0.656 45.836 45.100 0.134 0.000 0.757 112 G HN 0.339 nan 8.290 nan 0.000 0.559 113 K N -0.568 119.846 120.400 0.024 0.000 2.362 113 K HA 0.037 4.359 4.320 0.004 0.000 0.200 113 K C 2.006 178.579 176.600 -0.045 0.000 1.046 113 K CA 0.200 56.492 56.287 0.007 0.000 0.952 113 K CB -0.056 32.465 32.500 0.034 0.000 0.753 113 K HN 0.308 nan 8.250 nan 0.000 0.466 114 I N 1.943 122.445 120.570 -0.114 0.000 2.614 114 I HA -0.204 3.968 4.170 0.004 0.000 0.258 114 I C 1.101 177.176 176.117 -0.070 0.000 1.189 114 I CA 1.206 62.420 61.300 -0.144 0.000 1.462 114 I CB -0.280 37.553 38.000 -0.277 0.000 1.092 114 I HN 0.152 nan 8.210 nan 0.000 0.442 115 N N -0.049 118.642 118.700 -0.015 0.000 2.104 115 N HA -0.159 4.584 4.740 0.004 0.000 0.190 115 N C 1.948 177.461 175.510 0.006 0.000 1.024 115 N CA 1.219 54.284 53.050 0.024 0.000 0.853 115 N CB -0.438 38.082 38.487 0.056 0.000 1.008 115 N HN 0.495 nan 8.380 nan 0.000 0.424 116 G N 1.535 110.333 108.800 -0.004 0.000 2.433 116 G HA2 -0.154 3.809 3.960 0.004 0.000 0.216 116 G HA3 -0.154 3.809 3.960 0.004 0.000 0.216 116 G C -0.790 174.092 174.900 -0.031 0.000 1.186 116 G CA 0.590 45.685 45.100 -0.007 0.000 0.779 116 G HN 0.258 nan 8.290 nan 0.000 0.543 117 P HA -0.126 nan 4.420 nan 0.000 0.216 117 P C 1.940 179.179 177.300 -0.101 0.000 1.157 117 P CA 0.973 64.020 63.100 -0.087 0.000 0.880 117 P CB -0.088 31.538 31.700 -0.123 0.000 0.791 118 I N -0.651 119.855 120.570 -0.107 0.000 2.179 118 I HA -0.275 3.898 4.170 0.004 0.000 0.242 118 I C 2.517 178.562 176.117 -0.120 0.000 1.088 118 I CA 1.545 62.749 61.300 -0.162 0.000 1.357 118 I CB -0.533 37.376 38.000 -0.151 0.000 1.051 118 I HN -0.042 nan 8.210 nan 0.000 0.409 119 K N 1.474 121.849 120.400 -0.041 0.000 2.063 119 K HA -0.229 4.093 4.320 0.004 0.000 0.208 119 K C 2.104 178.700 176.600 -0.007 0.000 1.048 119 K CA 1.608 57.897 56.287 0.003 0.000 0.928 119 K CB 0.027 32.545 32.500 0.030 0.000 0.713 119 K HN 0.255 nan 8.250 nan 0.000 0.442 120 K N 0.103 120.487 120.400 -0.027 0.000 2.057 120 K HA -0.076 4.246 4.320 0.004 0.000 0.206 120 K C 2.041 178.616 176.600 -0.041 0.000 1.050 120 K CA 1.254 57.525 56.287 -0.026 0.000 0.935 120 K CB 0.009 32.490 32.500 -0.032 0.000 0.715 120 K HN -0.003 nan 8.250 nan 0.000 0.439 121 V N 1.612 121.481 119.914 -0.076 0.000 2.427 121 V HA -0.216 3.906 4.120 0.004 0.000 0.248 121 V C 2.173 178.226 176.094 -0.068 0.000 1.051 121 V CA 1.227 63.473 62.300 -0.091 0.000 1.048 121 V CB -0.341 31.395 31.823 -0.144 0.000 0.666 121 V HN 0.204 nan 8.190 nan 0.000 0.456 122 L N 0.579 121.760 121.223 -0.071 0.000 2.017 122 L HA -0.112 4.231 4.340 0.004 0.000 0.208 122 L C 2.610 179.544 176.870 0.106 0.000 1.073 122 L CA 2.383 57.234 54.840 0.018 0.000 0.745 122 L CB -1.482 40.586 42.059 0.015 0.000 0.894 122 L HN 0.314 nan 8.230 nan 0.000 0.432 123 A N -1.086 121.767 122.820 0.055 0.000 1.972 123 A HA -0.197 4.125 4.320 0.004 0.000 0.219 123 A C 2.458 180.048 177.584 0.010 0.000 1.169 123 A CA 1.829 53.891 52.037 0.042 0.000 0.635 123 A CB -0.810 18.207 19.000 0.028 0.000 0.810 123 A HN 0.570 nan 8.150 nan 0.000 0.446 124 S N -0.818 114.881 115.700 -0.001 0.000 2.474 124 S HA -0.044 4.428 4.470 0.004 0.000 0.235 124 S C 1.224 175.811 174.600 -0.022 0.000 0.997 124 S CA 1.111 59.300 58.200 -0.018 0.000 0.949 124 S CB -0.087 63.096 63.200 -0.027 0.000 0.766 124 S HN 0.394 nan 8.310 nan 0.000 0.517 125 K N 1.360 121.766 120.400 0.010 0.000 2.498 125 K HA 0.274 4.596 4.320 0.004 0.000 0.207 125 K C 0.102 176.608 176.600 -0.156 0.000 1.033 125 K CA 0.001 56.291 56.287 0.005 0.000 1.138 125 K CB -0.748 31.850 32.500 0.164 0.000 0.860 125 K HN 0.561 nan 8.250 nan 0.000 0.490 126 N N 0.358 118.966 118.700 -0.153 0.000 2.747 126 N HA -0.206 4.537 4.740 0.004 0.000 0.249 126 N C -1.418 173.834 175.510 -0.431 0.000 1.107 126 N CA 0.181 53.078 53.050 -0.254 0.000 0.707 126 N CB -1.113 37.197 38.487 -0.294 0.000 1.054 126 N HN 0.046 nan 8.380 nan 0.000 0.555 127 F N 0.171 120.051 119.950 -0.116 0.000 2.388 127 F HA 0.546 5.076 4.527 0.005 0.000 0.358 127 F C 1.453 177.293 175.800 0.067 0.000 1.122 127 F CA 0.041 57.943 58.000 -0.163 0.000 1.056 127 F CB 1.287 40.093 39.000 -0.324 0.000 1.155 127 F HN 0.045 nan 8.300 nan 0.000 0.461 128 G N 1.819 110.828 108.800 0.349 0.000 2.494 128 G HA2 0.062 4.025 3.960 0.004 0.000 0.270 128 G HA3 0.062 4.025 3.960 0.004 0.000 0.270 128 G C 0.460 175.545 174.900 0.307 0.000 1.423 128 G CA -0.335 44.924 45.100 0.266 0.000 1.055 128 G HN 0.514 nan 8.290 nan 0.000 0.536 129 D N -0.725 119.786 120.400 0.185 0.000 2.158 129 D HA -0.137 4.505 4.640 0.004 0.000 0.197 129 D C 2.165 178.536 176.300 0.118 0.000 0.995 129 D CA 1.140 55.222 54.000 0.135 0.000 0.846 129 D CB 0.038 40.888 40.800 0.083 0.000 0.941 129 D HN 0.475 nan 8.370 nan 0.000 0.456 130 K N -0.473 119.975 120.400 0.080 0.000 2.074 130 K HA -0.212 4.111 4.320 0.004 0.000 0.209 130 K C 1.831 178.348 176.600 -0.138 0.000 1.048 130 K CA 1.244 57.480 56.287 -0.085 0.000 0.926 130 K CB -0.179 32.191 32.500 -0.215 0.000 0.713 130 K HN 0.260 nan 8.250 nan 0.000 0.444 131 Y N 0.036 120.443 120.300 0.179 0.000 2.243 131 Y HA 0.018 4.570 4.550 0.003 0.000 0.293 131 Y C 2.423 178.492 175.900 0.283 0.000 1.124 131 Y CA 0.868 59.111 58.100 0.238 0.000 1.159 131 Y CB -0.403 38.225 38.460 0.280 0.000 1.008 131 Y HN 0.159 nan 8.280 nan 0.000 0.527 132 A N 0.674 123.699 122.820 0.341 0.000 1.940 132 A HA -0.273 4.049 4.320 0.004 0.000 0.219 132 A C 1.839 179.550 177.584 0.213 0.000 1.176 132 A CA 2.291 54.478 52.037 0.249 0.000 0.631 132 A CB -1.019 18.077 19.000 0.161 0.000 0.814 132 A HN 0.632 nan 8.150 nan 0.000 0.446 133 N N -0.199 118.585 118.700 0.141 0.000 2.270 133 N HA 0.051 4.794 4.740 0.004 0.000 0.181 133 N C 1.902 177.446 175.510 0.057 0.000 1.016 133 N CA 0.851 53.950 53.050 0.081 0.000 0.870 133 N CB -0.218 38.289 38.487 0.034 0.000 0.979 133 N HN 0.499 nan 8.380 nan 0.000 0.431 134 A N 0.450 123.297 122.820 0.046 0.000 1.873 134 A HA -0.122 4.200 4.320 0.004 0.000 0.215 134 A C 1.635 179.165 177.584 -0.089 0.000 1.186 134 A CA 0.989 52.992 52.037 -0.056 0.000 0.616 134 A CB -0.958 17.979 19.000 -0.105 0.000 0.823 134 A HN 0.414 nan 8.150 nan 0.000 0.442 135 W N -0.240 121.071 121.300 0.018 0.000 2.374 135 W HA -0.003 4.659 4.660 0.003 0.000 0.288 135 W C 2.707 179.233 176.519 0.012 0.000 1.218 135 W CA 1.392 58.748 57.345 0.018 0.000 1.245 135 W CB -0.116 29.368 29.460 0.040 0.000 1.126 135 W HN 0.393 nan 8.180 nan 0.000 0.545 136 A N 0.226 123.169 122.820 0.206 0.000 1.972 136 A HA -0.211 4.112 4.320 0.004 0.000 0.219 136 A C 1.890 179.507 177.584 0.054 0.000 1.169 136 A CA 1.710 53.822 52.037 0.125 0.000 0.635 136 A CB -0.545 18.511 19.000 0.094 0.000 0.810 136 A HN 0.299 nan 8.150 nan 0.000 0.446 137 K N -1.059 119.342 120.400 0.000 0.000 2.097 137 K HA -0.048 4.274 4.320 0.004 0.000 0.205 137 K C 1.880 178.422 176.600 -0.097 0.000 1.050 137 K CA 1.166 57.421 56.287 -0.053 0.000 0.938 137 K CB -0.267 32.185 32.500 -0.080 0.000 0.718 137 K HN 0.401 nan 8.250 nan 0.000 0.442 138 L N 0.886 122.029 121.223 -0.134 0.000 2.056 138 L HA -0.122 4.220 4.340 0.004 0.000 0.207 138 L C 1.930 178.725 176.870 -0.124 0.000 1.078 138 L CA 1.448 56.168 54.840 -0.200 0.000 0.749 138 L CB -0.289 41.584 42.059 -0.310 0.000 0.901 138 L HN -0.129 nan 8.230 nan 0.000 0.433 139 V N 0.205 120.138 119.914 0.032 0.000 2.490 139 V HA -0.267 3.855 4.120 0.004 0.000 0.250 139 V C 2.771 178.893 176.094 0.047 0.000 1.061 139 V CA 1.456 63.839 62.300 0.138 0.000 1.064 139 V CB -1.294 30.673 31.823 0.241 0.000 0.670 139 V HN 0.605 nan 8.190 nan 0.000 0.461 140 A N -0.300 122.518 122.820 -0.003 0.000 2.015 140 A HA -0.120 4.203 4.320 0.004 0.000 0.219 140 A C 2.343 179.862 177.584 -0.109 0.000 1.163 140 A CA 1.733 53.748 52.037 -0.036 0.000 0.646 140 A CB -0.468 18.513 19.000 -0.031 0.000 0.806 140 A HN 0.370 nan 8.150 nan 0.000 0.448 141 V N -0.543 119.268 119.914 -0.173 0.000 2.358 141 V HA -0.203 3.919 4.120 0.004 0.000 0.246 141 V C 2.520 178.440 176.094 -0.290 0.000 1.047 141 V CA 1.935 64.090 62.300 -0.242 0.000 1.035 141 V CB -0.690 30.942 31.823 -0.318 0.000 0.658 141 V HN 0.377 nan 8.190 nan 0.000 0.452 142 V N -0.485 119.224 119.914 -0.342 0.000 2.379 142 V HA -0.272 3.851 4.120 0.004 0.000 0.245 142 V C 2.454 178.316 176.094 -0.387 0.000 1.044 142 V CA 1.787 63.832 62.300 -0.425 0.000 1.036 142 V CB -0.716 30.756 31.823 -0.585 0.000 0.664 142 V HN 0.555 nan 8.190 nan 0.000 0.453 143 Q N 0.085 119.723 119.800 -0.271 0.000 2.152 143 Q HA -0.218 4.125 4.340 0.004 0.000 0.206 143 Q C 2.336 178.262 176.000 -0.125 0.000 0.985 143 Q CA 1.842 57.550 55.803 -0.157 0.000 0.863 143 Q CB -0.427 28.296 28.738 -0.025 0.000 0.904 143 Q HN 0.677 nan 8.270 nan 0.000 0.422 144 A N 0.517 123.262 122.820 -0.126 0.000 2.121 144 A HA 0.012 4.334 4.320 0.004 0.000 0.218 144 A C 2.029 179.550 177.584 -0.106 0.000 1.154 144 A CA 1.325 53.303 52.037 -0.099 0.000 0.679 144 A CB -0.290 18.648 19.000 -0.104 0.000 0.795 144 A HN 0.367 nan 8.150 nan 0.000 0.458 145 A N -1.502 121.231 122.820 -0.144 0.000 2.238 145 A HA 0.504 4.826 4.320 0.004 0.000 0.210 145 A C 0.724 178.250 177.584 -0.098 0.000 1.179 145 A CA 0.045 52.008 52.037 -0.124 0.000 0.827 145 A CB -0.131 18.781 19.000 -0.146 0.000 0.856 145 A HN 0.339 nan 8.150 nan 0.000 0.488 146 L N 0.000 121.157 121.223 -0.110 0.000 2.949 146 L HA 0.000 4.342 4.340 0.004 0.000 0.249 146 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 146 L CB 0.000 41.993 42.059 -0.111 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502