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 2gzg_1_B DATA FIRST_RESID 2 DATA SEQUENCE ESKRNKPGKA TGKGKPVGDK WLDDAGKDSG APIPDRIADK LRDKEFKSFD DATA SEQUENCE DFRKAVWEEV SKDPELSKNL NPSNKSSVSK GYSPFTPKNQ QVGGRKVYEL DATA SEQUENCE HHDKPISQGG EVYDMDNIRV TTPKRHIDIH RG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.602 176.600 0.004 0.000 1.382 2 E CA 0.000 56.406 56.400 0.010 0.000 0.976 2 E CB 0.000 29.708 29.700 0.013 0.000 0.812 3 S N 0.461 116.165 115.700 0.008 0.000 2.572 3 S HA 0.333 4.802 4.470 -0.002 0.000 0.274 3 S C 0.228 174.825 174.600 -0.006 0.000 1.150 3 S CA -0.470 57.727 58.200 -0.004 0.000 0.944 3 S CB 2.239 65.439 63.200 0.000 0.000 1.071 3 S HN 0.182 nan 8.310 nan 0.000 0.479 4 K N 3.346 123.727 120.400 -0.032 0.000 2.103 4 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 4 K C 2.069 178.638 176.600 -0.050 0.000 1.048 4 K CA 1.901 58.162 56.287 -0.043 0.000 0.930 4 K CB -0.158 32.293 32.500 -0.081 0.000 0.716 4 K HN 0.733 nan 8.250 nan 0.000 0.444 5 R N -0.377 120.074 120.500 -0.082 0.000 2.285 5 R HA -0.021 4.318 4.340 -0.002 0.000 0.213 5 R C 0.605 176.946 176.300 0.068 0.000 1.068 5 R CA 1.250 57.297 56.100 -0.088 0.000 1.004 5 R CB -0.220 30.001 30.300 -0.131 0.000 0.873 5 R HN 0.128 nan 8.270 nan 0.000 0.467 6 N N 0.952 119.700 118.700 0.081 0.000 2.270 6 N HA 0.018 4.757 4.740 -0.002 0.000 0.198 6 N C -0.603 174.995 175.510 0.146 0.000 1.117 6 N CA 0.237 53.364 53.050 0.129 0.000 0.845 6 N CB 0.618 39.161 38.487 0.093 0.000 0.980 6 N HN 0.297 nan 8.380 nan 0.000 0.486 7 K N 1.801 122.292 120.400 0.152 0.000 2.172 7 K HA 0.318 4.637 4.320 -0.002 0.000 0.276 7 K C -2.574 174.181 176.600 0.259 0.000 1.013 7 K CA -1.778 54.604 56.287 0.159 0.000 0.913 7 K CB 1.055 33.624 32.500 0.114 0.000 1.055 7 K HN -0.182 nan 8.250 nan 0.000 0.461 8 P HA 0.114 nan 4.420 nan 0.000 0.267 8 P C -0.700 176.657 177.300 0.095 0.000 1.200 8 P CA -0.180 63.002 63.100 0.138 0.000 0.772 8 P CB 1.013 32.749 31.700 0.060 0.000 0.855 9 G N 0.901 109.602 108.800 -0.165 0.000 2.623 9 G HA2 0.467 4.426 3.960 -0.002 0.000 0.290 9 G HA3 0.467 4.426 3.960 -0.002 0.000 0.290 9 G C -1.693 172.939 174.900 -0.447 0.000 1.437 9 G CA -0.775 44.177 45.100 -0.246 0.000 0.798 9 G HN 0.282 nan 8.290 nan 0.000 0.488 10 K N -0.041 120.243 120.400 -0.194 0.000 2.123 10 K HA 0.676 4.995 4.320 -0.002 0.000 0.259 10 K C 0.195 176.809 176.600 0.024 0.000 0.960 10 K CA -0.431 55.797 56.287 -0.098 0.000 0.872 10 K CB 2.168 34.638 32.500 -0.049 0.000 1.079 10 K HN 0.670 nan 8.250 nan 0.000 0.440 11 A N 1.581 124.509 122.820 0.179 0.000 2.388 11 A HA 0.352 4.671 4.320 -0.002 0.000 0.257 11 A C 0.079 177.760 177.584 0.160 0.000 1.095 11 A CA 0.122 52.309 52.037 0.251 0.000 0.791 11 A CB 0.868 20.160 19.000 0.486 0.000 1.029 11 A HN 0.656 nan 8.150 nan 0.000 0.489 12 T N -0.174 114.457 114.554 0.129 0.000 2.812 12 T HA 0.745 5.094 4.350 -0.002 0.000 0.294 12 T C -0.165 174.581 174.700 0.077 0.000 1.159 12 T CA 0.824 62.977 62.100 0.088 0.000 1.008 12 T CB 1.232 70.140 68.868 0.067 0.000 1.289 12 T HN 2.704 nan 8.240 nan 0.000 0.514 13 G N 1.371 110.204 108.800 0.055 0.000 2.570 13 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.686 13 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.686 13 G C -0.033 174.889 174.900 0.037 0.000 1.257 13 G CA 0.328 45.453 45.100 0.043 0.000 0.846 13 G HN 0.880 nan 8.290 nan 0.000 0.627 14 K N -0.025 120.389 120.400 0.024 0.000 2.244 14 K HA 0.437 4.756 4.320 -0.002 0.000 0.200 14 K C 1.679 178.281 176.600 0.002 0.000 1.052 14 K CA 1.654 57.948 56.287 0.011 0.000 0.980 14 K CB -0.244 32.260 32.500 0.006 0.000 0.838 14 K HN 2.496 nan 8.250 nan 0.000 0.481 15 G N 1.326 110.131 108.800 0.008 0.000 2.645 15 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.246 15 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.246 15 G C -1.029 173.863 174.900 -0.013 0.000 1.322 15 G CA -0.209 44.889 45.100 -0.003 0.000 0.898 15 G HN 0.207 nan 8.290 nan 0.000 0.573 16 K N 0.088 120.471 120.400 -0.029 0.000 2.512 16 K HA 0.542 4.861 4.320 -0.002 0.000 0.263 16 K C -2.840 173.725 176.600 -0.059 0.000 0.966 16 K CA -1.712 54.559 56.287 -0.026 0.000 0.851 16 K CB 2.120 34.622 32.500 0.003 0.000 1.395 16 K HN 0.307 nan 8.250 nan 0.000 0.440 17 P HA 0.043 nan 4.420 nan 0.000 0.268 17 P C -0.406 176.857 177.300 -0.062 0.000 1.204 17 P CA -0.335 62.727 63.100 -0.063 0.000 0.768 17 P CB 0.550 32.229 31.700 -0.035 0.000 0.842 18 V N 0.807 120.656 119.914 -0.109 0.000 3.074 18 V HA 0.997 5.116 4.120 -0.002 0.000 0.314 18 V C -0.026 176.043 176.094 -0.041 0.000 1.117 18 V CA -0.589 61.665 62.300 -0.076 0.000 1.014 18 V CB 1.913 33.598 31.823 -0.231 0.000 1.057 18 V HN 0.632 nan 8.190 nan 0.000 0.438 19 G N 0.078 108.902 108.800 0.040 0.000 3.209 19 G HA2 0.462 4.421 3.960 -0.002 0.000 0.236 19 G HA3 0.462 4.421 3.960 -0.002 0.000 0.236 19 G C -0.231 174.729 174.900 0.100 0.000 1.329 19 G CA 0.044 45.173 45.100 0.048 0.000 1.015 19 G HN 0.660 nan 8.290 nan 0.000 0.571 20 D N -0.114 120.336 120.400 0.084 0.000 2.221 20 D HA -0.057 4.582 4.640 -0.002 0.000 0.204 20 D C 1.750 178.128 176.300 0.129 0.000 0.982 20 D CA 0.810 54.870 54.000 0.101 0.000 0.857 20 D CB 0.263 41.104 40.800 0.068 0.000 0.934 20 D HN 0.157 nan 8.370 nan 0.000 0.475 21 K N -0.195 120.280 120.400 0.125 0.000 2.476 21 K HA -0.026 4.293 4.320 -0.002 0.000 0.196 21 K C 1.386 178.076 176.600 0.150 0.000 1.025 21 K CA -0.379 55.975 56.287 0.112 0.000 1.138 21 K CB -0.090 32.459 32.500 0.082 0.000 0.860 21 K HN 0.262 nan 8.250 nan 0.000 0.515 22 W N 1.915 123.216 121.300 0.002 0.000 2.301 22 W HA -0.256 4.404 4.660 0.001 0.000 0.325 22 W C 1.294 177.806 176.519 -0.012 0.000 1.250 22 W CA 1.642 58.983 57.345 -0.008 0.000 1.261 22 W CB -0.593 28.855 29.460 -0.019 0.000 1.157 22 W HN 0.017 nan 8.180 nan 0.000 0.473 23 L N 0.563 121.609 121.223 -0.296 0.000 2.376 23 L HA -0.143 4.196 4.340 -0.002 0.000 0.219 23 L C 2.061 178.832 176.870 -0.165 0.000 1.133 23 L CA 1.163 55.679 54.840 -0.539 0.000 0.816 23 L CB -0.830 40.835 42.059 -0.656 0.000 0.933 23 L HN -0.047 nan 8.230 nan 0.000 0.449 24 D N 0.198 120.571 120.400 -0.044 0.000 2.144 24 D HA -0.173 4.466 4.640 -0.002 0.000 0.200 24 D C 1.584 177.892 176.300 0.014 0.000 0.978 24 D CA 1.078 55.089 54.000 0.019 0.000 0.833 24 D CB -0.152 40.669 40.800 0.036 0.000 0.961 24 D HN 0.251 nan 8.370 nan 0.000 0.470 25 D N 0.718 121.119 120.400 0.001 0.000 2.265 25 D HA -0.093 4.546 4.640 -0.002 0.000 0.208 25 D C 1.929 178.228 176.300 -0.000 0.000 0.977 25 D CA 0.818 54.827 54.000 0.015 0.000 0.871 25 D CB -0.261 40.569 40.800 0.049 0.000 0.925 25 D HN 0.146 nan 8.370 nan 0.000 0.485 26 A N 0.400 123.200 122.820 -0.035 0.000 2.070 26 A HA -0.014 4.305 4.320 -0.002 0.000 0.220 26 A C 2.182 179.792 177.584 0.044 0.000 1.159 26 A CA 1.665 53.706 52.037 0.007 0.000 0.656 26 A CB -0.585 18.455 19.000 0.067 0.000 0.800 26 A HN 0.291 nan 8.150 nan 0.000 0.453 27 G N -0.952 107.873 108.800 0.042 0.000 3.141 27 G HA2 0.318 4.277 3.960 -0.002 0.000 0.218 27 G HA3 0.318 4.277 3.960 -0.002 0.000 0.218 27 G C 0.399 175.308 174.900 0.015 0.000 1.170 27 G CA -0.185 44.930 45.100 0.025 0.000 0.769 27 G HN 0.490 nan 8.290 nan 0.000 0.546 28 K N 0.487 120.896 120.400 0.016 0.000 2.395 28 K HA 0.425 4.744 4.320 -0.002 0.000 0.247 28 K C -0.356 176.252 176.600 0.014 0.000 0.973 28 K CA -0.900 55.395 56.287 0.014 0.000 0.828 28 K CB 2.068 34.580 32.500 0.020 0.000 1.272 28 K HN -0.076 nan 8.250 nan 0.000 0.439 29 D N 0.254 120.661 120.400 0.011 0.000 3.452 29 D HA -0.225 4.414 4.640 -0.002 0.000 0.164 29 D C 0.340 176.646 176.300 0.010 0.000 1.074 29 D CA 1.527 55.535 54.000 0.014 0.000 1.069 29 D CB -0.912 39.903 40.800 0.024 0.000 0.527 29 D HN 0.534 nan 8.370 nan 0.000 0.558 30 S N 1.565 117.283 115.700 0.029 0.000 2.597 30 S HA 0.482 4.951 4.470 -0.002 0.000 0.224 30 S C 0.885 175.524 174.600 0.066 0.000 0.955 30 S CA 0.728 58.957 58.200 0.048 0.000 0.933 30 S CB 0.533 63.781 63.200 0.081 0.000 0.788 30 S HN 0.936 nan 8.310 nan 0.000 0.488 31 G N 1.226 110.049 108.800 0.039 0.000 2.710 31 G HA2 0.189 4.148 3.960 -0.002 0.000 0.668 31 G HA3 0.189 4.148 3.960 -0.002 0.000 0.668 31 G C -0.375 174.563 174.900 0.063 0.000 1.320 31 G CA -0.763 44.362 45.100 0.042 0.000 0.860 31 G HN 0.691 nan 8.290 nan 0.000 0.538 32 A N 1.410 124.262 122.820 0.053 0.000 2.316 32 A HA 0.866 5.185 4.320 -0.002 0.000 0.284 32 A C -1.244 176.461 177.584 0.201 0.000 1.115 32 A CA -0.555 51.551 52.037 0.116 0.000 0.812 32 A CB 0.536 19.539 19.000 0.006 0.000 1.064 32 A HN 0.835 nan 8.150 nan 0.000 0.489 33 P HA 0.167 nan 4.420 nan 0.000 0.274 33 P C -0.413 177.039 177.300 0.254 0.000 1.246 33 P CA -0.261 62.950 63.100 0.185 0.000 0.795 33 P CB 0.487 32.256 31.700 0.115 0.000 1.006 34 I N 2.189 122.842 120.570 0.139 0.000 2.598 34 I HA 0.083 4.252 4.170 -0.002 0.000 0.284 34 I C -1.944 174.135 176.117 -0.063 0.000 1.140 34 I CA -2.044 59.301 61.300 0.075 0.000 1.420 34 I CB -0.507 37.529 38.000 0.059 0.000 1.387 34 I HN 0.146 nan 8.210 nan 0.000 0.553 35 P HA 0.007 nan 4.420 nan 0.000 0.265 35 P C 0.388 177.565 177.300 -0.206 0.000 1.193 35 P CA -0.071 62.811 63.100 -0.363 0.000 0.765 35 P CB 0.470 31.774 31.700 -0.660 0.000 0.823 36 D N 4.090 124.399 120.400 -0.151 0.000 2.158 36 D HA -0.234 4.405 4.640 -0.002 0.000 0.197 36 D C 1.302 177.542 176.300 -0.100 0.000 0.995 36 D CA 1.737 55.680 54.000 -0.095 0.000 0.846 36 D CB -0.596 40.161 40.800 -0.071 0.000 0.941 36 D HN 0.356 nan 8.370 nan 0.000 0.456 37 R N -0.067 120.350 120.500 -0.138 0.000 2.096 37 R HA 0.003 4.342 4.340 -0.002 0.000 0.235 37 R C 2.412 178.638 176.300 -0.123 0.000 1.127 37 R CA 0.991 57.017 56.100 -0.124 0.000 0.968 37 R CB -0.235 29.976 30.300 -0.148 0.000 0.861 37 R HN 0.250 nan 8.270 nan 0.000 0.440 38 I N 0.754 121.224 120.570 -0.165 0.000 2.286 38 I HA -0.143 4.026 4.170 -0.002 0.000 0.245 38 I C 2.480 178.548 176.117 -0.081 0.000 1.104 38 I CA 1.182 62.391 61.300 -0.151 0.000 1.397 38 I CB -1.192 36.673 38.000 -0.225 0.000 1.072 38 I HN 0.163 nan 8.210 nan 0.000 0.417 39 A N 0.759 123.546 122.820 -0.055 0.000 1.933 39 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 39 A C 1.929 179.520 177.584 0.012 0.000 1.175 39 A CA 1.887 53.928 52.037 0.007 0.000 0.628 39 A CB -0.576 18.431 19.000 0.011 0.000 0.814 39 A HN 0.347 nan 8.150 nan 0.000 0.444 40 D N -0.035 120.355 120.400 -0.017 0.000 2.149 40 D HA -0.121 4.518 4.640 -0.002 0.000 0.198 40 D C 1.848 178.145 176.300 -0.005 0.000 0.990 40 D CA 1.148 55.141 54.000 -0.012 0.000 0.839 40 D CB -0.110 40.673 40.800 -0.028 0.000 0.948 40 D HN 0.325 nan 8.370 nan 0.000 0.460 41 K N 0.092 120.484 120.400 -0.014 0.000 2.167 41 K HA 0.077 4.396 4.320 -0.002 0.000 0.203 41 K C 2.190 178.808 176.600 0.030 0.000 1.052 41 K CA 0.306 56.589 56.287 -0.007 0.000 0.956 41 K CB 0.006 32.489 32.500 -0.030 0.000 0.735 41 K HN 0.264 nan 8.250 nan 0.000 0.451 42 L N 0.219 121.480 121.223 0.064 0.000 2.513 42 L HA 0.107 4.446 4.340 -0.002 0.000 0.222 42 L C 0.961 177.954 176.870 0.206 0.000 1.096 42 L CA -0.126 54.819 54.840 0.175 0.000 0.857 42 L CB -0.009 42.172 42.059 0.203 0.000 1.026 42 L HN 0.000 nan 8.230 nan 0.000 0.469 43 R N 1.324 121.901 120.500 0.129 0.000 2.537 43 R HA -0.090 4.249 4.340 -0.002 0.000 0.281 43 R C 0.064 176.408 176.300 0.072 0.000 0.988 43 R CA 0.804 56.969 56.100 0.108 0.000 1.077 43 R CB 0.123 30.462 30.300 0.064 0.000 0.932 43 R HN 0.210 nan 8.270 nan 0.000 0.409 44 D N 0.015 120.454 120.400 0.065 0.000 2.946 44 D HA -0.176 4.463 4.640 -0.002 0.000 0.202 44 D C -0.744 175.529 176.300 -0.046 0.000 1.068 44 D CA 1.413 55.419 54.000 0.010 0.000 1.011 44 D CB -0.276 40.523 40.800 -0.002 0.000 1.105 44 D HN 0.465 nan 8.370 nan 0.000 0.425 45 K N 0.999 121.367 120.400 -0.053 0.000 2.270 45 K HA 0.263 4.582 4.320 -0.002 0.000 0.276 45 K C 0.227 176.550 176.600 -0.461 0.000 1.023 45 K CA -0.054 56.070 56.287 -0.272 0.000 0.955 45 K CB 1.015 33.305 32.500 -0.351 0.000 0.975 45 K HN 0.173 nan 8.250 nan 0.000 0.471 46 E N 2.313 122.195 120.200 -0.531 0.000 2.249 46 E HA 0.243 4.592 4.350 -0.002 0.000 0.280 46 E C -1.276 174.877 176.600 -0.745 0.000 1.016 46 E CA -0.492 55.624 56.400 -0.474 0.000 0.830 46 E CB 0.607 30.154 29.700 -0.254 0.000 1.081 46 E HN 0.241 nan 8.360 nan 0.000 0.395 47 F N 2.571 122.400 119.950 -0.203 0.000 2.532 47 F HA 0.292 4.817 4.527 -0.003 0.000 0.321 47 F C 1.218 176.985 175.800 -0.055 0.000 1.089 47 F CA -0.812 57.126 58.000 -0.103 0.000 0.926 47 F CB 1.602 40.580 39.000 -0.037 0.000 1.168 47 F HN 0.425 nan 8.300 nan 0.000 0.459 48 K N 0.791 121.318 120.400 0.212 0.000 2.217 48 K HA 0.028 4.347 4.320 -0.002 0.000 0.202 48 K C -0.041 176.714 176.600 0.259 0.000 1.051 48 K CA 0.976 57.367 56.287 0.174 0.000 0.952 48 K CB 0.240 32.818 32.500 0.130 0.000 0.736 48 K HN 0.745 nan 8.250 nan 0.000 0.453 49 S N -2.420 113.502 115.700 0.369 0.000 2.587 49 S HA 0.152 4.621 4.470 -0.002 0.000 0.269 49 S C 0.092 174.989 174.600 0.494 0.000 1.154 49 S CA -0.951 57.486 58.200 0.396 0.000 0.824 49 S CB 0.215 63.569 63.200 0.256 0.000 1.118 49 S HN 0.064 nan 8.310 nan 0.000 0.462 50 F N 1.569 121.661 119.950 0.237 0.000 2.216 50 F HA 0.004 4.530 4.527 -0.002 0.000 0.300 50 F C 1.891 177.827 175.800 0.228 0.000 1.085 50 F CA 2.147 60.239 58.000 0.154 0.000 1.326 50 F CB -0.330 38.656 39.000 -0.024 0.000 1.027 50 F HN 0.866 nan 8.300 nan 0.000 0.497 51 D N -0.011 120.509 120.400 0.201 0.000 2.144 51 D HA -0.192 4.447 4.640 -0.002 0.000 0.199 51 D C 1.788 178.123 176.300 0.058 0.000 0.984 51 D CA 1.662 55.731 54.000 0.115 0.000 0.834 51 D CB -0.208 40.683 40.800 0.152 0.000 0.955 51 D HN 0.256 nan 8.370 nan 0.000 0.465 52 D N -0.680 119.797 120.400 0.129 0.000 2.144 52 D HA -0.160 4.479 4.640 -0.002 0.000 0.200 52 D C 1.810 178.128 176.300 0.029 0.000 0.978 52 D CA 0.472 54.569 54.000 0.161 0.000 0.833 52 D CB -0.475 40.500 40.800 0.292 0.000 0.961 52 D HN 0.309 nan 8.370 nan 0.000 0.470 53 F N 2.146 121.883 119.950 -0.354 0.000 2.102 53 F HA -0.164 4.361 4.527 -0.003 0.000 0.298 53 F C 2.386 177.784 175.800 -0.671 0.000 1.105 53 F CA 1.379 58.805 58.000 -0.958 0.000 1.239 53 F CB -0.041 38.405 39.000 -0.924 0.000 0.991 53 F HN -0.236 nan 8.300 nan 0.000 0.474 54 R N 1.036 121.200 120.500 -0.561 0.000 2.083 54 R HA -0.247 4.092 4.340 -0.002 0.000 0.237 54 R C 2.435 178.591 176.300 -0.241 0.000 1.137 54 R CA 2.095 57.942 56.100 -0.421 0.000 0.951 54 R CB -0.590 29.631 30.300 -0.131 0.000 0.851 54 R HN 0.357 nan 8.270 nan 0.000 0.434 55 K N -0.162 120.185 120.400 -0.089 0.000 2.063 55 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 55 K C 1.945 178.509 176.600 -0.060 0.000 1.048 55 K CA 1.589 57.897 56.287 0.036 0.000 0.928 55 K CB -0.188 32.356 32.500 0.072 0.000 0.713 55 K HN 0.283 nan 8.250 nan 0.000 0.442 56 A N 0.526 123.226 122.820 -0.200 0.000 1.933 56 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 56 A C 2.221 179.597 177.584 -0.347 0.000 1.175 56 A CA 1.496 53.415 52.037 -0.197 0.000 0.628 56 A CB -0.571 18.372 19.000 -0.096 0.000 0.814 56 A HN 0.176 nan 8.150 nan 0.000 0.444 57 V N -1.821 117.696 119.914 -0.662 0.000 2.255 57 V HA -0.323 3.796 4.120 -0.002 0.000 0.247 57 V C 2.298 178.092 176.094 -0.501 0.000 1.051 57 V CA 2.108 63.966 62.300 -0.737 0.000 1.018 57 V CB -1.051 30.126 31.823 -1.077 0.000 0.641 57 V HN 0.828 nan 8.190 nan 0.000 0.445 58 W N 0.018 121.244 121.300 -0.125 0.000 2.418 58 W HA -0.062 4.598 4.660 -0.000 0.000 0.292 58 W C 2.495 178.988 176.519 -0.043 0.000 1.213 58 W CA 0.825 58.144 57.345 -0.044 0.000 1.283 58 W CB -0.225 29.225 29.460 -0.017 0.000 1.119 58 W HN 0.234 nan 8.180 nan 0.000 0.542 59 E N 0.457 120.724 120.200 0.112 0.000 2.085 59 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 59 E C 1.973 178.583 176.600 0.016 0.000 0.994 59 E CA 1.261 57.690 56.400 0.048 0.000 0.801 59 E CB -0.187 29.522 29.700 0.015 0.000 0.743 59 E HN 0.248 nan 8.360 nan 0.000 0.453 60 E N 0.403 120.581 120.200 -0.037 0.000 2.106 60 E HA -0.122 4.227 4.350 -0.002 0.000 0.192 60 E C 2.323 178.905 176.600 -0.030 0.000 0.984 60 E CA 0.543 56.910 56.400 -0.054 0.000 0.806 60 E CB -0.168 29.469 29.700 -0.106 0.000 0.750 60 E HN 0.131 nan 8.360 nan 0.000 0.458 61 V N 2.076 121.997 119.914 0.010 0.000 2.332 61 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 61 V C 2.695 178.855 176.094 0.109 0.000 1.055 61 V CA 2.084 64.441 62.300 0.096 0.000 1.038 61 V CB -0.871 31.144 31.823 0.319 0.000 0.651 61 V HN 0.354 nan 8.190 nan 0.000 0.450 62 S N 0.077 115.846 115.700 0.116 0.000 2.400 62 S HA -0.253 4.216 4.470 -0.002 0.000 0.232 62 S C 1.828 176.453 174.600 0.041 0.000 1.025 62 S CA 1.638 59.886 58.200 0.080 0.000 0.993 62 S CB -0.415 62.823 63.200 0.064 0.000 0.808 62 S HN 0.677 nan 8.310 nan 0.000 0.478 63 K N 0.717 121.130 120.400 0.022 0.000 2.393 63 K HA 0.164 4.483 4.320 -0.002 0.000 0.193 63 K C 0.019 176.615 176.600 -0.005 0.000 1.026 63 K CA 0.226 56.516 56.287 0.004 0.000 1.064 63 K CB 0.089 32.585 32.500 -0.006 0.000 0.833 63 K HN 0.367 nan 8.250 nan 0.000 0.521 64 D N 1.715 122.110 120.400 -0.007 0.000 2.359 64 D HA 0.067 4.706 4.640 -0.002 0.000 0.230 64 D C -1.750 174.544 176.300 -0.010 0.000 1.118 64 D CA -2.288 51.696 54.000 -0.026 0.000 0.844 64 D CB 1.618 42.381 40.800 -0.061 0.000 1.059 64 D HN -0.083 nan 8.370 nan 0.000 0.493 65 P HA -0.091 nan 4.420 nan 0.000 0.223 65 P C 0.829 178.130 177.300 0.002 0.000 1.151 65 P CA 0.687 63.788 63.100 0.001 0.000 0.787 65 P CB 0.734 32.432 31.700 -0.003 0.000 0.788 66 E N -0.173 120.018 120.200 -0.016 0.000 2.158 66 E HA 0.008 4.357 4.350 -0.002 0.000 0.191 66 E C 2.225 178.823 176.600 -0.003 0.000 0.982 66 E CA 0.740 57.130 56.400 -0.017 0.000 0.823 66 E CB -0.379 29.294 29.700 -0.044 0.000 0.766 66 E HN 0.367 nan 8.360 nan 0.000 0.468 67 L N 0.780 121.995 121.223 -0.013 0.000 2.145 67 L HA -0.048 4.291 4.340 -0.002 0.000 0.201 67 L C 2.606 179.551 176.870 0.124 0.000 1.075 67 L CA 1.148 56.015 54.840 0.045 0.000 0.773 67 L CB -0.572 41.458 42.059 -0.048 0.000 0.936 67 L HN 0.065 nan 8.230 nan 0.000 0.451 68 S N 0.988 116.741 115.700 0.088 0.000 2.423 68 S HA -0.208 4.261 4.470 -0.002 0.000 0.231 68 S C 1.898 176.544 174.600 0.077 0.000 1.014 68 S CA 1.158 59.415 58.200 0.094 0.000 0.965 68 S CB -0.476 62.766 63.200 0.069 0.000 0.785 68 S HN 0.537 nan 8.310 nan 0.000 0.495 69 K N 1.412 121.849 120.400 0.061 0.000 2.280 69 K HA 0.018 4.337 4.320 -0.002 0.000 0.202 69 K C 1.007 177.642 176.600 0.059 0.000 1.047 69 K CA 1.269 57.586 56.287 0.050 0.000 0.942 69 K CB -0.440 32.083 32.500 0.037 0.000 0.739 69 K HN 0.282 nan 8.250 nan 0.000 0.457 70 N N 0.810 119.558 118.700 0.080 0.000 2.314 70 N HA 0.134 4.873 4.740 -0.002 0.000 0.200 70 N C -0.414 175.144 175.510 0.080 0.000 1.135 70 N CA 0.226 53.326 53.050 0.083 0.000 0.835 70 N CB 0.337 38.887 38.487 0.105 0.000 0.989 70 N HN 0.204 nan 8.380 nan 0.000 0.478 71 L N 1.182 122.453 121.223 0.079 0.000 2.325 71 L HA 0.286 4.625 4.340 -0.002 0.000 0.278 71 L C 0.695 177.600 176.870 0.058 0.000 1.023 71 L CA -0.944 53.940 54.840 0.073 0.000 0.811 71 L CB 1.564 43.671 42.059 0.081 0.000 1.249 71 L HN 0.124 nan 8.230 nan 0.000 0.431 72 N N 2.334 121.066 118.700 0.054 0.000 2.347 72 N HA 0.203 4.942 4.740 -0.002 0.000 0.253 72 N C -2.105 173.428 175.510 0.038 0.000 1.274 72 N CA -1.062 52.012 53.050 0.040 0.000 0.941 72 N CB 0.753 39.259 38.487 0.032 0.000 1.200 72 N HN 0.249 nan 8.380 nan 0.000 0.514 73 P HA -0.143 nan 4.420 nan 0.000 0.216 73 P C 0.890 178.207 177.300 0.029 0.000 1.150 73 P CA 1.372 64.487 63.100 0.025 0.000 0.843 73 P CB 0.073 31.783 31.700 0.017 0.000 0.787 74 S N -0.976 114.741 115.700 0.027 0.000 2.368 74 S HA -0.122 4.347 4.470 -0.002 0.000 0.224 74 S C 1.831 176.472 174.600 0.068 0.000 1.029 74 S CA 1.140 59.360 58.200 0.033 0.000 0.988 74 S CB -0.983 62.220 63.200 0.005 0.000 0.838 74 S HN 0.191 nan 8.310 nan 0.000 0.462 75 N N 1.249 119.995 118.700 0.077 0.000 2.244 75 N HA 0.019 4.758 4.740 -0.002 0.000 0.183 75 N C 1.544 177.096 175.510 0.070 0.000 1.016 75 N CA 0.808 53.918 53.050 0.100 0.000 0.866 75 N CB -0.141 38.407 38.487 0.103 0.000 0.980 75 N HN 0.412 nan 8.380 nan 0.000 0.430 76 K N 0.220 120.655 120.400 0.057 0.000 2.063 76 K HA -0.014 4.305 4.320 -0.002 0.000 0.208 76 K C 2.060 178.678 176.600 0.031 0.000 1.048 76 K CA 1.162 57.477 56.287 0.047 0.000 0.928 76 K CB -0.070 32.453 32.500 0.039 0.000 0.713 76 K HN 0.053 nan 8.250 nan 0.000 0.442 77 S N 0.557 116.275 115.700 0.031 0.000 2.368 77 S HA -0.164 4.305 4.470 -0.002 0.000 0.225 77 S C 2.068 176.665 174.600 -0.006 0.000 1.030 77 S CA 1.436 59.644 58.200 0.013 0.000 0.999 77 S CB -0.247 62.969 63.200 0.026 0.000 0.844 77 S HN 0.325 nan 8.310 nan 0.000 0.459 78 S N 1.288 117.017 115.700 0.048 0.000 2.348 78 S HA -0.125 4.344 4.470 -0.002 0.000 0.221 78 S C 2.140 176.711 174.600 -0.048 0.000 1.033 78 S CA 1.689 59.930 58.200 0.069 0.000 1.010 78 S CB -0.555 62.759 63.200 0.190 0.000 0.891 78 S HN 0.466 nan 8.310 nan 0.000 0.442 79 V N 1.476 121.386 119.914 -0.007 0.000 2.626 79 V HA -0.029 4.090 4.120 -0.002 0.000 0.252 79 V C 2.403 178.503 176.094 0.010 0.000 1.067 79 V CA 2.010 64.331 62.300 0.034 0.000 1.081 79 V CB -1.590 30.308 31.823 0.125 0.000 0.686 79 V HN 0.678 nan 8.190 nan 0.000 0.468 80 S N 0.332 116.012 115.700 -0.034 0.000 2.419 80 S HA -0.151 4.318 4.470 -0.002 0.000 0.233 80 S C 1.805 176.330 174.600 -0.125 0.000 1.016 80 S CA 1.136 59.305 58.200 -0.053 0.000 0.974 80 S CB -0.533 62.642 63.200 -0.042 0.000 0.786 80 S HN 0.639 nan 8.310 nan 0.000 0.492 81 K N 0.747 120.981 120.400 -0.276 0.000 2.444 81 K HA 0.221 4.540 4.320 -0.002 0.000 0.193 81 K C 1.423 177.797 176.600 -0.377 0.000 1.024 81 K CA 0.633 56.634 56.287 -0.476 0.000 1.077 81 K CB -0.353 31.500 32.500 -1.077 0.000 0.833 81 K HN 0.631 nan 8.250 nan 0.000 0.517 82 G N 1.438 110.147 108.800 -0.152 0.000 2.143 82 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.249 82 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.249 82 G C -0.196 174.821 174.900 0.195 0.000 0.981 82 G CA 0.018 45.153 45.100 0.057 0.000 0.665 82 G HN 0.146 nan 8.290 nan 0.000 0.528 83 Y N 1.399 121.711 120.300 0.020 0.000 2.301 83 Y HA 0.595 5.144 4.550 -0.002 0.000 0.328 83 Y C 1.307 177.004 175.900 -0.338 0.000 1.242 83 Y CA -1.247 56.796 58.100 -0.094 0.000 1.323 83 Y CB 0.671 39.065 38.460 -0.111 0.000 1.266 83 Y HN 0.123 nan 8.280 nan 0.000 0.527 84 S N 4.786 120.266 115.700 -0.366 0.000 2.549 84 S HA 0.193 4.662 4.470 -0.002 0.000 0.283 84 S C -2.341 171.824 174.600 -0.725 0.000 1.320 84 S CA -0.987 56.609 58.200 -1.007 0.000 1.058 84 S CB 0.194 63.062 63.200 -0.554 0.000 0.882 84 S HN 0.351 nan 8.310 nan 0.000 0.498 85 P HA 0.273 nan 4.420 nan 0.000 0.277 85 P C -0.666 176.515 177.300 -0.198 0.000 1.240 85 P CA -0.585 62.329 63.100 -0.310 0.000 0.798 85 P CB 0.309 31.878 31.700 -0.218 0.000 0.979 86 F N 0.477 120.388 119.950 -0.065 0.000 2.518 86 F HA 0.143 4.669 4.527 -0.002 0.000 0.359 86 F C 1.903 177.621 175.800 -0.137 0.000 1.118 86 F CA 0.549 58.482 58.000 -0.111 0.000 1.287 86 F CB 0.114 39.069 39.000 -0.077 0.000 1.132 86 F HN 0.258 nan 8.300 nan 0.000 0.587 87 T N 1.226 115.643 114.554 -0.228 0.000 2.847 87 T HA 0.461 4.810 4.350 -0.002 0.000 0.279 87 T C -2.555 172.096 174.700 -0.081 0.000 0.984 87 T CA -2.129 59.739 62.100 -0.386 0.000 0.988 87 T CB 1.045 69.508 68.868 -0.675 0.000 1.040 87 T HN 0.190 nan 8.240 nan 0.000 0.528 88 P HA 0.133 nan 4.420 nan 0.000 0.267 88 P C 0.773 178.052 177.300 -0.034 0.000 1.200 88 P CA -0.405 62.686 63.100 -0.015 0.000 0.772 88 P CB 0.507 32.207 31.700 0.000 0.000 0.855 89 K N 3.283 123.670 120.400 -0.022 0.000 2.074 89 K HA -0.271 4.048 4.320 -0.002 0.000 0.209 89 K C 1.310 177.894 176.600 -0.027 0.000 1.048 89 K CA 2.221 58.494 56.287 -0.023 0.000 0.926 89 K CB -0.378 32.108 32.500 -0.023 0.000 0.713 89 K HN 0.490 nan 8.250 nan 0.000 0.444 90 N N 0.018 118.704 118.700 -0.024 0.000 2.573 90 N HA -0.143 4.596 4.740 -0.002 0.000 0.187 90 N C 0.873 176.366 175.510 -0.029 0.000 1.107 90 N CA 0.969 54.006 53.050 -0.021 0.000 0.918 90 N CB 0.108 38.587 38.487 -0.014 0.000 0.966 90 N HN 0.290 nan 8.380 nan 0.000 0.448 91 Q N -0.315 119.457 119.800 -0.046 0.000 2.247 91 Q HA 0.192 4.531 4.340 -0.002 0.000 0.211 91 Q C -0.196 175.756 176.000 -0.079 0.000 0.861 91 Q CA 0.122 55.886 55.803 -0.065 0.000 0.949 91 Q CB 0.573 29.255 28.738 -0.095 0.000 1.115 91 Q HN 0.642 nan 8.270 nan 0.000 0.507 92 Q N 0.337 120.099 119.800 -0.064 0.000 2.260 92 Q HA 0.441 4.780 4.340 -0.002 0.000 0.242 92 Q C -0.659 175.320 176.000 -0.035 0.000 0.932 92 Q CA -0.262 55.509 55.803 -0.054 0.000 0.891 92 Q CB 1.916 30.637 28.738 -0.029 0.000 1.222 92 Q HN -0.159 nan 8.270 nan 0.000 0.453 93 V N 1.846 121.742 119.914 -0.031 0.000 2.488 93 V HA 0.440 4.559 4.120 -0.002 0.000 0.293 93 V C 0.663 176.745 176.094 -0.020 0.000 1.027 93 V CA 0.142 62.429 62.300 -0.023 0.000 0.862 93 V CB 0.631 32.440 31.823 -0.022 0.000 1.008 93 V HN 1.099 nan 8.190 nan 0.000 0.428 94 G N 4.893 113.683 108.800 -0.015 0.000 2.660 94 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.321 94 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.321 94 G C 1.086 175.981 174.900 -0.008 0.000 1.246 94 G CA 0.688 45.781 45.100 -0.012 0.000 1.000 94 G HN 1.571 nan 8.290 nan 0.000 0.550 95 G N 0.129 108.922 108.800 -0.011 0.000 2.920 95 G HA2 0.331 4.290 3.960 -0.002 0.000 0.208 95 G HA3 0.331 4.290 3.960 -0.002 0.000 0.208 95 G C 0.844 175.733 174.900 -0.018 0.000 1.159 95 G CA 0.693 45.789 45.100 -0.008 0.000 0.784 95 G HN 0.637 nan 8.290 nan 0.000 0.535 96 R N 0.569 121.054 120.500 -0.025 0.000 2.230 96 R HA 0.379 4.718 4.340 -0.002 0.000 0.337 96 R C 0.289 176.555 176.300 -0.056 0.000 1.063 96 R CA -0.104 55.970 56.100 -0.042 0.000 0.935 96 R CB 0.750 31.032 30.300 -0.030 0.000 1.121 96 R HN 0.105 nan 8.270 nan 0.000 0.486 97 K N 0.882 121.232 120.400 -0.083 0.000 2.438 97 K HA 0.102 4.421 4.320 -0.002 0.000 0.206 97 K C 0.227 176.706 176.600 -0.201 0.000 1.081 97 K CA -0.010 56.248 56.287 -0.048 0.000 1.053 97 K CB 1.260 33.854 32.500 0.156 0.000 0.908 97 K HN 0.331 nan 8.250 nan 0.000 0.556 98 V N -2.125 117.587 119.914 -0.335 0.000 3.046 98 V HA 0.478 4.597 4.120 -0.002 0.000 0.316 98 V C -0.409 175.477 176.094 -0.346 0.000 1.104 98 V CA -1.321 60.701 62.300 -0.463 0.000 1.006 98 V CB 0.730 32.211 31.823 -0.570 0.000 1.058 98 V HN -0.014 nan 8.190 nan 0.000 0.440 99 Y N 0.779 120.932 120.300 -0.243 0.000 2.597 99 Y HA 0.349 4.898 4.550 -0.001 0.000 0.336 99 Y C 0.895 176.805 175.900 0.016 0.000 1.216 99 Y CA 0.605 58.642 58.100 -0.105 0.000 1.463 99 Y CB 0.324 38.724 38.460 -0.100 0.000 1.303 99 Y HN 0.680 nan 8.280 nan 0.000 0.576 100 E N 3.071 123.389 120.200 0.197 0.000 2.222 100 E HA 0.395 4.744 4.350 -0.002 0.000 0.267 100 E C -1.217 175.465 176.600 0.137 0.000 0.884 100 E CA -0.800 55.705 56.400 0.176 0.000 0.764 100 E CB 1.727 31.525 29.700 0.163 0.000 1.169 100 E HN 0.446 nan 8.360 nan 0.000 0.413 101 L N 3.086 124.445 121.223 0.226 0.000 2.331 101 L HA 0.287 4.626 4.340 -0.002 0.000 0.278 101 L C -0.109 176.794 176.870 0.054 0.000 1.106 101 L CA -0.248 54.706 54.840 0.190 0.000 0.824 101 L CB 0.095 42.383 42.059 0.382 0.000 1.142 101 L HN 0.521 nan 8.230 nan 0.000 0.443 102 H N 1.710 120.664 119.070 -0.192 0.000 2.538 102 H HA 0.395 4.950 4.556 -0.002 0.000 0.353 102 H C -1.134 174.076 175.328 -0.195 0.000 1.109 102 H CA -0.717 55.223 56.048 -0.180 0.000 1.192 102 H CB 1.028 30.612 29.762 -0.297 0.000 1.555 102 H HN 0.482 nan 8.280 nan 0.000 0.518 103 H N 3.393 122.160 119.070 -0.505 0.000 2.652 103 H HA 0.097 4.652 4.556 -0.002 0.000 0.298 103 H C 0.432 175.310 175.328 -0.750 0.000 1.076 103 H CA -0.099 55.646 56.048 -0.506 0.000 1.360 103 H CB 1.174 30.724 29.762 -0.353 0.000 1.421 103 H HN 0.832 nan 8.280 nan 0.000 0.464 104 D N 2.586 122.742 120.400 -0.406 0.000 2.084 104 D HA -0.152 4.487 4.640 -0.002 0.000 0.194 104 D C 0.477 176.707 176.300 -0.117 0.000 0.990 104 D CA 1.102 54.958 54.000 -0.240 0.000 0.826 104 D CB 0.304 41.061 40.800 -0.071 0.000 0.971 104 D HN 0.366 nan 8.370 nan 0.000 0.453 105 K N 0.360 120.713 120.400 -0.079 0.000 2.262 105 K HA 0.251 4.570 4.320 -0.002 0.000 0.282 105 K C -2.583 173.979 176.600 -0.064 0.000 1.066 105 K CA -1.957 54.299 56.287 -0.052 0.000 0.901 105 K CB 1.304 33.781 32.500 -0.039 0.000 1.089 105 K HN -0.062 nan 8.250 nan 0.000 0.476 106 P HA -0.022 nan 4.420 nan 0.000 0.266 106 P C 0.599 177.833 177.300 -0.110 0.000 1.195 106 P CA 0.100 63.175 63.100 -0.041 0.000 0.768 106 P CB 0.550 32.262 31.700 0.021 0.000 0.838 107 I N 1.464 121.908 120.570 -0.209 0.000 2.264 107 I HA -0.290 3.879 4.170 -0.002 0.000 0.248 107 I C 2.090 178.117 176.117 -0.149 0.000 1.111 107 I CA 2.169 63.310 61.300 -0.264 0.000 1.382 107 I CB -0.637 37.118 38.000 -0.409 0.000 1.060 107 I HN 0.408 nan 8.210 nan 0.000 0.418 108 S N -0.020 115.619 115.700 -0.103 0.000 2.507 108 S HA -0.160 4.309 4.470 -0.002 0.000 0.235 108 S C 1.553 176.125 174.600 -0.047 0.000 0.988 108 S CA 0.709 58.871 58.200 -0.064 0.000 0.944 108 S CB -0.258 62.917 63.200 -0.041 0.000 0.762 108 S HN 0.561 nan 8.310 nan 0.000 0.526 109 Q N 0.166 119.937 119.800 -0.049 0.000 2.172 109 Q HA 0.423 4.762 4.340 -0.002 0.000 0.217 109 Q C 0.939 176.913 176.000 -0.043 0.000 0.832 109 Q CA 0.161 55.943 55.803 -0.036 0.000 1.010 109 Q CB 0.755 29.479 28.738 -0.024 0.000 1.133 109 Q HN 0.690 nan 8.270 nan 0.000 0.489 110 G N 0.064 108.829 108.800 -0.059 0.000 2.175 110 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.244 110 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.244 110 G C 0.420 175.278 174.900 -0.069 0.000 0.982 110 G CA -0.427 44.638 45.100 -0.057 0.000 0.641 110 G HN 0.517 nan 8.290 nan 0.000 0.527 111 G N -0.020 108.726 108.800 -0.090 0.000 2.491 111 G HA2 0.435 4.394 3.960 -0.002 0.000 0.238 111 G HA3 0.435 4.394 3.960 -0.002 0.000 0.238 111 G C 0.151 174.970 174.900 -0.136 0.000 1.277 111 G CA -0.142 44.898 45.100 -0.100 0.000 0.851 111 G HN 0.298 nan 8.290 nan 0.000 0.573 112 E N 1.025 121.171 120.200 -0.089 0.000 2.338 112 E HA 0.068 4.417 4.350 -0.002 0.000 0.272 112 E C 1.390 177.897 176.600 -0.155 0.000 1.029 112 E CA -0.425 55.924 56.400 -0.084 0.000 0.872 112 E CB 1.739 31.428 29.700 -0.017 0.000 1.015 112 E HN 0.151 nan 8.360 nan 0.000 0.417 113 V N 2.741 122.504 119.914 -0.250 0.000 2.379 113 V HA -0.226 3.893 4.120 -0.002 0.000 0.245 113 V C 0.970 176.860 176.094 -0.341 0.000 1.044 113 V CA 1.598 63.603 62.300 -0.491 0.000 1.036 113 V CB -0.447 30.976 31.823 -0.666 0.000 0.664 113 V HN 0.641 nan 8.190 nan 0.000 0.453 114 Y N -1.526 118.747 120.300 -0.045 0.000 2.612 114 Y HA 0.369 4.917 4.550 -0.002 0.000 0.250 114 Y C 0.595 176.394 175.900 -0.167 0.000 1.175 114 Y CA -0.793 57.183 58.100 -0.208 0.000 1.205 114 Y CB 0.459 38.853 38.460 -0.111 0.000 1.201 114 Y HN 0.111 nan 8.280 nan 0.000 0.532 115 D N 1.004 121.421 120.400 0.029 0.000 2.336 115 D HA 0.110 4.749 4.640 -0.002 0.000 0.249 115 D C 0.931 177.234 176.300 0.004 0.000 1.213 115 D CA 0.174 54.191 54.000 0.029 0.000 0.870 115 D CB 0.941 41.759 40.800 0.030 0.000 1.076 115 D HN 0.300 nan 8.370 nan 0.000 0.483 116 M N 1.933 121.551 119.600 0.029 0.000 2.374 116 M HA -0.112 4.367 4.480 -0.002 0.000 0.264 116 M C 0.902 177.225 176.300 0.038 0.000 1.067 116 M CA 0.809 56.144 55.300 0.057 0.000 1.103 116 M CB 0.183 32.856 32.600 0.122 0.000 1.402 116 M HN 0.265 nan 8.290 nan 0.000 0.444 117 D N 0.053 120.469 120.400 0.028 0.000 2.312 117 D HA -0.092 4.547 4.640 -0.002 0.000 0.211 117 D C 1.172 177.476 176.300 0.008 0.000 0.964 117 D CA 0.966 54.978 54.000 0.019 0.000 0.877 117 D CB -0.343 40.468 40.800 0.018 0.000 0.924 117 D HN 0.325 nan 8.370 nan 0.000 0.515 118 N N -0.091 118.608 118.700 -0.001 0.000 2.270 118 N HA 0.101 4.840 4.740 -0.002 0.000 0.198 118 N C -0.362 175.103 175.510 -0.075 0.000 1.117 118 N CA 0.039 53.077 53.050 -0.020 0.000 0.845 118 N CB 0.406 38.896 38.487 0.005 0.000 0.980 118 N HN 0.046 nan 8.380 nan 0.000 0.486 119 I N 0.645 121.173 120.570 -0.070 0.000 2.530 119 I HA 0.449 4.618 4.170 -0.002 0.000 0.297 119 I C -0.117 175.986 176.117 -0.024 0.000 1.011 119 I CA -0.956 60.267 61.300 -0.130 0.000 1.107 119 I CB 1.600 39.560 38.000 -0.068 0.000 1.285 119 I HN -0.156 nan 8.210 nan 0.000 0.436 120 R N 3.961 124.454 120.500 -0.012 0.000 2.771 120 R HA 0.618 4.957 4.340 -0.002 0.000 0.274 120 R C -1.376 174.973 176.300 0.081 0.000 0.987 120 R CA -0.957 55.188 56.100 0.076 0.000 0.908 120 R CB 2.346 32.727 30.300 0.135 0.000 1.213 120 R HN 0.285 nan 8.270 nan 0.000 0.468 121 V N 1.795 121.761 119.914 0.085 0.000 2.407 121 V HA 0.455 4.574 4.120 -0.002 0.000 0.278 121 V C 0.505 176.623 176.094 0.041 0.000 1.037 121 V CA -0.409 61.929 62.300 0.063 0.000 0.900 121 V CB 1.349 33.146 31.823 -0.043 0.000 0.983 121 V HN 0.971 nan 8.190 nan 0.000 0.459 122 T N 0.286 114.876 114.554 0.060 0.000 2.916 122 T HA 0.645 4.994 4.350 -0.002 0.000 0.292 122 T C -0.083 174.677 174.700 0.101 0.000 1.055 122 T CA -0.531 61.588 62.100 0.031 0.000 1.009 122 T CB 1.825 70.624 68.868 -0.115 0.000 1.118 122 T HN 0.746 nan 8.240 nan 0.000 0.497 123 T N -0.563 114.018 114.554 0.046 0.000 2.882 123 T HA 0.406 4.755 4.350 -0.002 0.000 0.287 123 T C -1.842 172.848 174.700 -0.017 0.000 1.014 123 T CA -1.588 60.466 62.100 -0.076 0.000 1.049 123 T CB 0.482 69.287 68.868 -0.104 0.000 1.001 123 T HN 0.306 nan 8.240 nan 0.000 0.525 124 P HA -0.119 nan 4.420 nan 0.000 0.215 124 P C 1.582 178.896 177.300 0.022 0.000 1.157 124 P CA 1.198 64.306 63.100 0.013 0.000 0.874 124 P CB 0.064 31.741 31.700 -0.037 0.000 0.790 125 K N -0.422 119.972 120.400 -0.011 0.000 2.032 125 K HA -0.233 4.086 4.320 -0.002 0.000 0.209 125 K C 2.338 178.945 176.600 0.012 0.000 1.048 125 K CA 1.543 57.826 56.287 -0.005 0.000 0.927 125 K CB -0.221 32.269 32.500 -0.017 0.000 0.712 125 K HN -0.214 nan 8.250 nan 0.000 0.441 126 R N 0.145 120.655 120.500 0.017 0.000 2.075 126 R HA -0.104 4.235 4.340 -0.002 0.000 0.232 126 R C 2.156 178.486 176.300 0.049 0.000 1.126 126 R CA 1.949 58.060 56.100 0.017 0.000 0.963 126 R CB -0.710 29.593 30.300 0.005 0.000 0.858 126 R HN 0.486 nan 8.270 nan 0.000 0.435 127 H N -0.732 118.309 119.070 -0.049 0.000 2.353 127 H HA -0.062 4.493 4.556 -0.001 0.000 0.300 127 H C 1.908 177.261 175.328 0.042 0.000 1.090 127 H CA 1.701 57.726 56.048 -0.038 0.000 1.327 127 H CB 0.076 29.850 29.762 0.020 0.000 1.383 127 H HN 0.176 nan 8.280 nan 0.000 0.508 128 I N 0.800 121.396 120.570 0.043 0.000 2.179 128 I HA -0.280 3.889 4.170 -0.002 0.000 0.242 128 I C 2.012 178.136 176.117 0.010 0.000 1.088 128 I CA 1.339 62.629 61.300 -0.016 0.000 1.357 128 I CB -0.212 37.774 38.000 -0.022 0.000 1.051 128 I HN 0.284 nan 8.210 nan 0.000 0.409 129 D N 0.871 121.276 120.400 0.008 0.000 2.144 129 D HA -0.131 4.508 4.640 -0.002 0.000 0.199 129 D C 2.249 178.541 176.300 -0.015 0.000 0.984 129 D CA 1.283 55.282 54.000 -0.002 0.000 0.834 129 D CB -0.205 40.592 40.800 -0.005 0.000 0.955 129 D HN 0.325 nan 8.370 nan 0.000 0.465 130 I N 0.186 120.732 120.570 -0.039 0.000 2.163 130 I HA -0.289 3.880 4.170 -0.002 0.000 0.243 130 I C 1.958 177.997 176.117 -0.131 0.000 1.085 130 I CA 1.322 62.553 61.300 -0.114 0.000 1.347 130 I CB -0.239 37.609 38.000 -0.252 0.000 1.044 130 I HN 0.076 nan 8.210 nan 0.000 0.408 131 H N -0.135 118.904 119.070 -0.053 0.000 2.524 131 H HA 0.021 4.576 4.556 -0.002 0.000 0.282 131 H C 1.833 177.143 175.328 -0.031 0.000 1.016 131 H CA 0.779 56.804 56.048 -0.039 0.000 1.270 131 H CB 0.107 29.812 29.762 -0.096 0.000 1.394 131 H HN 0.164 nan 8.280 nan 0.000 0.568 132 R N -0.047 120.484 120.500 0.051 0.000 2.334 132 R HA 0.184 4.523 4.340 -0.002 0.000 0.216 132 R C 0.547 176.851 176.300 0.006 0.000 0.905 132 R CA 0.350 56.464 56.100 0.024 0.000 1.064 132 R CB 0.777 31.084 30.300 0.012 0.000 1.046 132 R HN 0.343 nan 8.270 nan 0.000 0.508 133 G N 0.000 108.796 108.800 -0.006 0.000 5.446 133 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 133 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 133 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 133 G HN 0.000 nan 8.290 nan 0.000 0.925