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 1bu5_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKALIVYGST TGNTEYTAET IARELADAGY EVDSRDAASV EAGGLFEGFD DATA SEQUENCE LVLLGCSTWG DDSIELQDDF IPLFDSLEET GAQGRKVACF GCGDSSYEYF DATA SEQUENCE CGAVDAIEEK LKNLGAEIVQ DGLRIDGDPR AARDDIVGWA HDVRGAI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.191 177.300 -0.182 0.000 1.155 2 P CA 0.000 62.879 63.100 -0.369 0.000 0.800 2 P CB 0.000 31.357 31.700 -0.572 0.000 0.726 3 K N 0.683 121.087 120.400 0.006 0.000 2.235 3 K HA 0.840 5.153 4.320 -0.012 0.000 0.266 3 K C -0.768 176.071 176.600 0.398 0.000 0.980 3 K CA -0.657 55.750 56.287 0.199 0.000 0.849 3 K CB 2.524 35.120 32.500 0.160 0.000 1.098 3 K HN 0.624 nan 8.250 nan 0.000 0.445 4 A N 2.953 126.021 122.820 0.414 0.000 2.365 4 A HA 0.596 4.909 4.320 -0.012 0.000 0.318 4 A C -1.463 176.118 177.584 -0.006 0.000 1.091 4 A CA -0.772 51.420 52.037 0.258 0.000 0.763 4 A CB 1.023 20.151 19.000 0.214 0.000 1.248 4 A HN 0.611 nan 8.150 nan 0.000 0.442 5 L N 2.611 123.582 121.223 -0.421 0.000 2.313 5 L HA 0.728 5.061 4.340 -0.012 0.000 0.283 5 L C -1.097 175.623 176.870 -0.250 0.000 1.013 5 L CA -0.227 54.194 54.840 -0.699 0.000 0.816 5 L CB 0.914 42.098 42.059 -1.458 0.000 1.236 5 L HN 0.567 nan 8.230 nan 0.000 0.419 6 I N 5.889 126.418 120.570 -0.067 0.000 2.382 6 I HA 0.455 4.618 4.170 -0.012 0.000 0.286 6 I C -0.980 175.245 176.117 0.181 0.000 1.002 6 I CA -0.742 60.636 61.300 0.131 0.000 1.135 6 I CB 1.849 39.969 38.000 0.200 0.000 1.288 6 I HN 0.263 nan 8.210 nan 0.000 0.448 7 V N 7.314 127.356 119.914 0.214 0.000 2.444 7 V HA 0.443 4.556 4.120 -0.012 0.000 0.294 7 V C -0.943 175.331 176.094 0.299 0.000 1.022 7 V CA -0.720 61.672 62.300 0.152 0.000 0.850 7 V CB 1.274 33.157 31.823 0.100 0.000 0.992 7 V HN 0.603 nan 8.190 nan 0.000 0.426 8 Y N 1.711 122.149 120.300 0.229 0.000 2.499 8 Y HA 0.923 5.468 4.550 -0.008 0.000 0.347 8 Y C 0.164 176.206 175.900 0.236 0.000 0.987 8 Y CA -1.431 56.789 58.100 0.200 0.000 1.044 8 Y CB 2.084 40.662 38.460 0.197 0.000 1.245 8 Y HN 0.627 nan 8.280 nan 0.000 0.461 9 G N 1.314 110.324 108.800 0.349 0.000 2.468 9 G HA2 0.473 4.426 3.960 -0.012 0.000 0.315 9 G HA3 0.473 4.426 3.960 -0.012 0.000 0.315 9 G C -1.386 173.678 174.900 0.273 0.000 1.203 9 G CA -0.683 44.588 45.100 0.284 0.000 0.962 9 G HN 0.700 nan 8.290 nan 0.000 0.476 10 S N 1.422 117.302 115.700 0.300 0.000 2.571 10 S HA 0.628 5.091 4.470 -0.012 0.000 0.284 10 S C 0.751 175.462 174.600 0.184 0.000 1.128 10 S CA -0.527 57.834 58.200 0.268 0.000 0.970 10 S CB 1.864 65.253 63.200 0.315 0.000 1.039 10 S HN 0.379 nan 8.310 nan 0.000 0.485 11 T N 2.042 116.696 114.554 0.166 0.000 3.071 11 T HA 0.051 4.394 4.350 -0.012 0.000 0.239 11 T C 1.833 176.583 174.700 0.083 0.000 0.997 11 T CA 1.059 63.193 62.100 0.057 0.000 1.134 11 T CB -0.222 68.580 68.868 -0.110 0.000 0.928 11 T HN 0.774 nan 8.240 nan 0.000 0.453 12 T N -1.105 113.540 114.554 0.152 0.000 3.060 12 T HA 0.456 4.799 4.350 -0.012 0.000 0.249 12 T C 1.760 176.517 174.700 0.096 0.000 1.079 12 T CA 0.920 63.091 62.100 0.120 0.000 1.013 12 T CB 0.232 69.190 68.868 0.149 0.000 0.975 12 T HN 0.519 nan 8.240 nan 0.000 0.518 13 G N 1.562 110.428 108.800 0.110 0.000 2.232 13 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.226 13 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.226 13 G C 0.997 175.955 174.900 0.096 0.000 0.996 13 G CA 0.211 45.366 45.100 0.092 0.000 0.626 13 G HN 0.439 nan 8.290 nan 0.000 0.509 14 N N 0.771 119.527 118.700 0.095 0.000 2.106 14 N HA -0.032 4.701 4.740 -0.012 0.000 0.188 14 N C 2.226 177.812 175.510 0.127 0.000 1.029 14 N CA 1.949 55.057 53.050 0.096 0.000 0.848 14 N CB -0.692 37.832 38.487 0.061 0.000 1.007 14 N HN 0.439 nan 8.380 nan 0.000 0.423 15 T N 0.948 115.567 114.554 0.108 0.000 2.867 15 T HA -0.121 4.222 4.350 -0.012 0.000 0.268 15 T C 1.744 176.466 174.700 0.035 0.000 1.057 15 T CA 1.007 63.178 62.100 0.119 0.000 1.136 15 T CB -0.023 68.904 68.868 0.100 0.000 0.874 15 T HN 0.394 nan 8.240 nan 0.000 0.466 16 E N -0.037 120.121 120.200 -0.071 0.000 2.051 16 E HA -0.182 4.160 4.350 -0.012 0.000 0.192 16 E C 1.991 178.447 176.600 -0.239 0.000 0.991 16 E CA 1.014 57.183 56.400 -0.385 0.000 0.799 16 E CB -0.240 29.363 29.700 -0.161 0.000 0.748 16 E HN 0.654 nan 8.360 nan 0.000 0.449 17 Y N 1.185 121.398 120.300 -0.145 0.000 2.181 17 Y HA -0.188 4.363 4.550 0.003 0.000 0.288 17 Y C 2.252 178.077 175.900 -0.125 0.000 1.146 17 Y CA 2.163 60.198 58.100 -0.109 0.000 1.164 17 Y CB -0.541 37.884 38.460 -0.059 0.000 0.982 17 Y HN 0.000 nan 8.280 nan 0.000 0.515 18 T N 0.885 115.373 114.554 -0.110 0.000 2.708 18 T HA -0.176 4.167 4.350 -0.012 0.000 0.266 18 T C 2.160 176.612 174.700 -0.413 0.000 1.037 18 T CA 1.517 63.478 62.100 -0.231 0.000 1.146 18 T CB -0.832 68.030 68.868 -0.010 0.000 0.865 18 T HN 0.506 nan 8.240 nan 0.000 0.435 19 A N 1.738 124.375 122.820 -0.305 0.000 1.908 19 A HA -0.201 4.112 4.320 -0.012 0.000 0.218 19 A C 2.187 179.587 177.584 -0.306 0.000 1.181 19 A CA 1.928 53.775 52.037 -0.317 0.000 0.627 19 A CB -0.626 18.221 19.000 -0.255 0.000 0.818 19 A HN 0.610 nan 8.150 nan 0.000 0.445 20 E N -1.023 118.982 120.200 -0.324 0.000 2.072 20 E HA -0.111 4.232 4.350 -0.012 0.000 0.191 20 E C 2.063 178.490 176.600 -0.289 0.000 0.985 20 E CA 1.520 57.767 56.400 -0.254 0.000 0.801 20 E CB -0.327 29.240 29.700 -0.223 0.000 0.750 20 E HN 0.594 nan 8.360 nan 0.000 0.452 21 T N 1.228 115.522 114.554 -0.434 0.000 2.746 21 T HA -0.103 4.240 4.350 -0.012 0.000 0.267 21 T C 1.951 176.500 174.700 -0.250 0.000 1.039 21 T CA 0.848 62.721 62.100 -0.378 0.000 1.142 21 T CB -0.140 68.418 68.868 -0.518 0.000 0.866 21 T HN 0.103 nan 8.240 nan 0.000 0.444 22 I N 1.293 121.696 120.570 -0.278 0.000 2.202 22 I HA -0.148 4.015 4.170 -0.012 0.000 0.242 22 I C 2.939 178.956 176.117 -0.166 0.000 1.091 22 I CA 1.025 62.199 61.300 -0.210 0.000 1.368 22 I CB -0.501 37.328 38.000 -0.285 0.000 1.058 22 I HN 0.180 nan 8.210 nan 0.000 0.410 23 A N 0.690 123.418 122.820 -0.153 0.000 1.908 23 A HA -0.263 4.050 4.320 -0.012 0.000 0.218 23 A C 2.432 179.968 177.584 -0.080 0.000 1.181 23 A CA 1.859 53.841 52.037 -0.092 0.000 0.627 23 A CB -0.661 18.309 19.000 -0.050 0.000 0.818 23 A HN 0.309 nan 8.150 nan 0.000 0.445 24 R N -0.700 119.745 120.500 -0.092 0.000 2.075 24 R HA -0.109 4.224 4.340 -0.012 0.000 0.232 24 R C 2.108 178.369 176.300 -0.064 0.000 1.126 24 R CA 1.343 57.403 56.100 -0.066 0.000 0.963 24 R CB -0.145 30.113 30.300 -0.070 0.000 0.858 24 R HN 0.529 nan 8.270 nan 0.000 0.435 25 E N 0.664 120.811 120.200 -0.087 0.000 2.085 25 E HA -0.217 4.126 4.350 -0.012 0.000 0.194 25 E C 2.076 178.615 176.600 -0.102 0.000 0.994 25 E CA 1.173 57.526 56.400 -0.079 0.000 0.801 25 E CB -0.212 29.441 29.700 -0.078 0.000 0.743 25 E HN 0.406 nan 8.360 nan 0.000 0.453 26 L N 0.391 121.515 121.223 -0.166 0.000 2.093 26 L HA -0.081 4.252 4.340 -0.012 0.000 0.208 26 L C 2.578 179.403 176.870 -0.075 0.000 1.085 26 L CA 0.954 55.625 54.840 -0.283 0.000 0.755 26 L CB -0.578 41.209 42.059 -0.453 0.000 0.904 26 L HN 0.044 nan 8.230 nan 0.000 0.435 27 A N -0.107 122.706 122.820 -0.011 0.000 1.933 27 A HA -0.225 4.087 4.320 -0.012 0.000 0.218 27 A C 1.875 179.493 177.584 0.057 0.000 1.175 27 A CA 1.898 53.967 52.037 0.054 0.000 0.628 27 A CB -0.462 18.558 19.000 0.034 0.000 0.814 27 A HN 0.321 nan 8.150 nan 0.000 0.444 28 D N -0.161 120.255 120.400 0.026 0.000 2.219 28 D HA 0.035 4.668 4.640 -0.012 0.000 0.205 28 D C 1.572 177.902 176.300 0.051 0.000 0.970 28 D CA 1.281 55.297 54.000 0.026 0.000 0.851 28 D CB -0.135 40.667 40.800 0.003 0.000 0.943 28 D HN 0.423 nan 8.370 nan 0.000 0.488 29 A N -0.795 122.073 122.820 0.080 0.000 2.462 29 A HA 0.523 4.836 4.320 -0.012 0.000 0.261 29 A C 1.597 179.313 177.584 0.220 0.000 1.323 29 A CA 0.622 52.742 52.037 0.139 0.000 0.913 29 A CB -0.203 18.877 19.000 0.133 0.000 1.028 29 A HN 0.174 nan 8.150 nan 0.000 0.511 30 G N -1.753 107.149 108.800 0.171 0.000 2.179 30 G HA2 -0.308 3.645 3.960 -0.012 0.000 0.260 30 G HA3 -0.308 3.645 3.960 -0.012 0.000 0.260 30 G C 0.047 175.041 174.900 0.158 0.000 0.977 30 G CA 0.377 45.556 45.100 0.132 0.000 0.641 30 G HN 0.412 nan 8.290 nan 0.000 0.533 31 Y N 1.553 121.863 120.300 0.017 0.000 2.379 31 Y HA 0.431 4.975 4.550 -0.010 0.000 0.337 31 Y C 1.117 177.040 175.900 0.037 0.000 1.238 31 Y CA -0.326 57.790 58.100 0.027 0.000 1.405 31 Y CB 0.566 39.041 38.460 0.025 0.000 1.310 31 Y HN 0.477 nan 8.280 nan 0.000 0.569 32 E N 0.695 121.012 120.200 0.195 0.000 2.081 32 E HA 0.548 4.891 4.350 -0.012 0.000 0.281 32 E C -1.562 175.166 176.600 0.213 0.000 0.986 32 E CA -0.605 55.888 56.400 0.155 0.000 0.796 32 E CB 0.870 30.631 29.700 0.103 0.000 1.085 32 E HN 0.234 nan 8.360 nan 0.000 0.398 33 V N 3.034 123.050 119.914 0.171 0.000 2.459 33 V HA 0.278 4.391 4.120 -0.012 0.000 0.295 33 V C -0.598 175.581 176.094 0.141 0.000 1.029 33 V CA -0.796 61.596 62.300 0.153 0.000 0.874 33 V CB 1.734 33.611 31.823 0.091 0.000 0.985 33 V HN 0.767 nan 8.190 nan 0.000 0.438 34 D N 2.761 123.246 120.400 0.142 0.000 2.440 34 D HA 0.361 4.994 4.640 -0.012 0.000 0.239 34 D C -0.702 175.637 176.300 0.066 0.000 1.084 34 D CA 0.040 54.120 54.000 0.133 0.000 0.843 34 D CB 1.914 42.869 40.800 0.257 0.000 1.097 34 D HN 0.485 nan 8.370 nan 0.000 0.531 35 S N 4.055 119.814 115.700 0.098 0.000 2.456 35 S HA 0.667 5.130 4.470 -0.012 0.000 0.316 35 S C -0.570 174.119 174.600 0.149 0.000 1.089 35 S CA -0.680 57.608 58.200 0.146 0.000 1.101 35 S CB 0.509 63.809 63.200 0.167 0.000 0.995 35 S HN 0.414 nan 8.310 nan 0.000 0.468 36 R N 2.473 123.026 120.500 0.089 0.000 2.673 36 R HA 0.356 4.689 4.340 -0.012 0.000 0.281 36 R C -1.470 174.605 176.300 -0.375 0.000 0.991 36 R CA -0.982 55.090 56.100 -0.048 0.000 0.896 36 R CB 1.286 31.561 30.300 -0.041 0.000 1.201 36 R HN 0.572 nan 8.270 nan 0.000 0.457 37 D N 1.473 121.619 120.400 -0.424 0.000 2.389 37 D HA 0.092 4.725 4.640 -0.012 0.000 0.247 37 D C 0.816 176.898 176.300 -0.364 0.000 1.128 37 D CA 0.111 53.708 54.000 -0.671 0.000 0.884 37 D CB 1.735 42.367 40.800 -0.280 0.000 1.194 37 D HN 0.634 nan 8.370 nan 0.000 0.441 38 A N 3.946 126.577 122.820 -0.315 0.000 2.024 38 A HA -0.077 4.236 4.320 -0.012 0.000 0.220 38 A C 2.050 179.554 177.584 -0.133 0.000 1.164 38 A CA 1.805 53.732 52.037 -0.183 0.000 0.643 38 A CB -0.512 18.419 19.000 -0.116 0.000 0.806 38 A HN 0.667 nan 8.150 nan 0.000 0.451 39 A N 0.117 122.875 122.820 -0.104 0.000 2.070 39 A HA 0.002 4.315 4.320 -0.012 0.000 0.220 39 A C 2.121 179.668 177.584 -0.062 0.000 1.159 39 A CA 1.816 53.814 52.037 -0.065 0.000 0.656 39 A CB -0.576 18.400 19.000 -0.041 0.000 0.800 39 A HN 1.038 nan 8.150 nan 0.000 0.453 40 S N -0.970 114.687 115.700 -0.072 0.000 2.568 40 S HA 0.390 4.853 4.470 -0.012 0.000 0.232 40 S C 0.264 174.834 174.600 -0.050 0.000 0.975 40 S CA 0.133 58.304 58.200 -0.049 0.000 0.949 40 S CB -0.795 62.383 63.200 -0.036 0.000 0.829 40 S HN 0.897 nan 8.310 nan 0.000 0.479 41 V N -0.794 119.078 119.914 -0.070 0.000 2.881 41 V HA 0.711 4.824 4.120 -0.012 0.000 0.316 41 V C -0.603 175.450 176.094 -0.068 0.000 1.070 41 V CA -1.040 61.223 62.300 -0.061 0.000 0.976 41 V CB 1.723 33.503 31.823 -0.072 0.000 1.038 41 V HN 0.417 nan 8.190 nan 0.000 0.446 42 E N 2.539 122.706 120.200 -0.056 0.000 2.151 42 E HA 0.681 5.024 4.350 -0.012 0.000 0.275 42 E C 0.678 177.225 176.600 -0.088 0.000 0.936 42 E CA -0.248 56.114 56.400 -0.063 0.000 0.777 42 E CB 1.996 31.671 29.700 -0.042 0.000 1.108 42 E HN 0.985 nan 8.360 nan 0.000 0.401 43 A N 4.025 126.774 122.820 -0.118 0.000 1.930 43 A HA 0.065 4.378 4.320 -0.012 0.000 0.217 43 A C 1.455 178.937 177.584 -0.171 0.000 1.175 43 A CA 0.908 52.842 52.037 -0.172 0.000 0.627 43 A CB -0.870 18.024 19.000 -0.176 0.000 0.815 43 A HN 0.721 nan 8.150 nan 0.000 0.443 44 G N -0.779 107.950 108.800 -0.117 0.000 2.138 44 G HA2 0.407 4.360 3.960 -0.012 0.000 0.263 44 G HA3 0.407 4.360 3.960 -0.012 0.000 0.263 44 G C 1.207 176.056 174.900 -0.084 0.000 1.103 44 G CA 0.272 45.314 45.100 -0.096 0.000 1.014 44 G HN 1.626 nan 8.290 nan 0.000 0.418 45 G N 1.940 110.682 108.800 -0.098 0.000 2.212 45 G HA2 -0.301 3.652 3.960 -0.012 0.000 0.267 45 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.267 45 G C 1.221 176.116 174.900 -0.008 0.000 1.002 45 G CA 0.735 45.803 45.100 -0.053 0.000 0.729 45 G HN 1.103 nan 8.290 nan 0.000 0.517 46 L N -0.701 120.482 121.223 -0.067 0.000 2.043 46 L HA 0.031 4.364 4.340 -0.012 0.000 0.212 46 L C 2.336 179.427 176.870 0.369 0.000 1.075 46 L CA 2.317 57.195 54.840 0.064 0.000 0.752 46 L CB -0.531 41.482 42.059 -0.077 0.000 0.891 46 L HN 0.266 nan 8.230 nan 0.000 0.432 47 F N -0.507 119.534 119.950 0.153 0.000 2.797 47 F HA 0.171 4.691 4.527 -0.012 0.000 0.302 47 F C 1.198 177.165 175.800 0.279 0.000 1.130 47 F CA -0.861 57.289 58.000 0.250 0.000 1.387 47 F CB -1.089 37.993 39.000 0.137 0.000 1.107 47 F HN 0.027 nan 8.300 nan 0.000 0.577 48 E N 0.555 120.937 120.200 0.304 0.000 2.415 48 E HA 0.222 4.565 4.350 -0.012 0.000 0.263 48 E C 1.483 178.093 176.600 0.016 0.000 0.995 48 E CA 0.922 57.406 56.400 0.141 0.000 0.915 48 E CB 0.382 30.118 29.700 0.060 0.000 0.951 48 E HN 0.435 nan 8.360 nan 0.000 0.449 49 G N 2.959 111.732 108.800 -0.044 0.000 2.179 49 G HA2 -0.288 3.665 3.960 -0.012 0.000 0.260 49 G HA3 -0.288 3.665 3.960 -0.012 0.000 0.260 49 G C -0.083 174.633 174.900 -0.305 0.000 0.977 49 G CA -0.150 44.827 45.100 -0.205 0.000 0.641 49 G HN 0.371 nan 8.290 nan 0.000 0.533 50 F N 1.298 121.285 119.950 0.062 0.000 2.421 50 F HA 0.479 5.000 4.527 -0.011 0.000 0.337 50 F C 1.240 177.057 175.800 0.028 0.000 1.105 50 F CA -0.856 57.172 58.000 0.047 0.000 1.049 50 F CB 1.270 40.300 39.000 0.050 0.000 1.139 50 F HN -0.071 nan 8.300 nan 0.000 0.479 51 D N 1.632 122.165 120.400 0.222 0.000 2.194 51 D HA -0.002 4.630 4.640 -0.012 0.000 0.204 51 D C 0.053 176.424 176.300 0.118 0.000 0.964 51 D CA 1.190 55.261 54.000 0.119 0.000 0.846 51 D CB 0.496 41.330 40.800 0.057 0.000 0.962 51 D HN 0.180 nan 8.370 nan 0.000 0.490 52 L N 0.604 121.918 121.223 0.153 0.000 2.436 52 L HA 0.363 4.696 4.340 -0.012 0.000 0.268 52 L C -1.510 175.350 176.870 -0.017 0.000 0.974 52 L CA -0.722 54.162 54.840 0.074 0.000 0.826 52 L CB 2.498 44.634 42.059 0.129 0.000 1.291 52 L HN -0.355 nan 8.230 nan 0.000 0.406 53 V N 5.995 125.835 119.914 -0.123 0.000 2.487 53 V HA 0.526 4.639 4.120 -0.012 0.000 0.298 53 V C -0.463 175.552 176.094 -0.132 0.000 1.028 53 V CA -0.484 61.647 62.300 -0.283 0.000 0.860 53 V CB 1.699 33.103 31.823 -0.699 0.000 0.991 53 V HN 0.617 nan 8.190 nan 0.000 0.427 54 L N 6.167 127.381 121.223 -0.014 0.000 2.325 54 L HA 0.621 4.954 4.340 -0.012 0.000 0.281 54 L C -0.845 176.198 176.870 0.289 0.000 1.004 54 L CA -0.408 54.568 54.840 0.227 0.000 0.823 54 L CB 1.620 43.872 42.059 0.322 0.000 1.236 54 L HN 0.413 nan 8.230 nan 0.000 0.415 55 L N 3.126 124.481 121.223 0.219 0.000 2.305 55 L HA 0.735 5.068 4.340 -0.012 0.000 0.284 55 L C 0.341 176.939 176.870 -0.452 0.000 1.013 55 L CA -0.431 54.468 54.840 0.097 0.000 0.819 55 L CB 1.821 44.027 42.059 0.244 0.000 1.227 55 L HN 0.652 nan 8.230 nan 0.000 0.417 56 G N 1.473 109.852 108.800 -0.702 0.000 2.513 56 G HA2 0.610 4.563 3.960 -0.012 0.000 0.317 56 G HA3 0.610 4.563 3.960 -0.012 0.000 0.317 56 G C -1.691 172.764 174.900 -0.742 0.000 1.277 56 G CA -0.382 43.814 45.100 -1.507 0.000 0.955 56 G HN 0.654 nan 8.290 nan 0.000 0.484 57 C N 1.627 120.497 119.300 -0.716 0.000 3.082 57 C HA 0.814 5.267 4.460 -0.012 0.000 0.324 57 C C 0.303 175.073 174.990 -0.365 0.000 1.210 57 C CA -0.387 58.292 59.018 -0.565 0.000 1.366 57 C CB 0.927 28.057 27.740 -1.016 0.000 1.756 57 C HN 1.125 nan 8.230 nan 0.000 0.485 58 S N 3.181 118.774 115.700 -0.178 0.000 2.687 58 S HA 0.814 5.277 4.470 -0.012 0.000 0.283 58 S C -0.414 173.987 174.600 -0.331 0.000 1.170 58 S CA -0.346 57.722 58.200 -0.220 0.000 1.008 58 S CB 1.394 64.568 63.200 -0.043 0.000 1.026 58 S HN 0.870 nan 8.310 nan 0.000 0.541 59 T N 1.741 115.908 114.554 -0.646 0.000 2.797 59 T HA 0.550 4.893 4.350 -0.012 0.000 0.279 59 T C -1.029 173.085 174.700 -0.977 0.000 0.991 59 T CA -0.350 61.398 62.100 -0.586 0.000 0.979 59 T CB 0.364 68.956 68.868 -0.460 0.000 0.943 59 T HN 0.774 nan 8.240 nan 0.000 0.444 60 W N 0.709 121.892 121.300 -0.196 0.000 3.878 60 W HA 0.708 5.359 4.660 -0.016 0.000 0.372 60 W C 0.567 177.003 176.519 -0.139 0.000 1.166 60 W CA -0.353 56.884 57.345 -0.179 0.000 0.923 60 W CB 0.469 29.856 29.460 -0.121 0.000 1.827 60 W HN 1.099 nan 8.180 nan 0.000 0.625 61 G N 1.050 109.967 108.800 0.196 0.000 2.784 61 G HA2 -0.133 3.820 3.960 -0.012 0.000 0.686 61 G HA3 -0.133 3.820 3.960 -0.012 0.000 0.686 61 G C -0.522 174.436 174.900 0.096 0.000 1.156 61 G CA -0.306 44.855 45.100 0.100 0.000 0.757 61 G HN 0.364 nan 8.290 nan 0.000 0.642 62 D N 0.107 120.563 120.400 0.093 0.000 2.137 62 D HA 0.089 4.722 4.640 -0.012 0.000 0.202 62 D C 1.617 177.982 176.300 0.110 0.000 0.970 62 D CA 1.726 55.787 54.000 0.101 0.000 0.837 62 D CB 0.329 41.176 40.800 0.078 0.000 0.981 62 D HN 0.506 nan 8.370 nan 0.000 0.475 63 D N -1.654 118.804 120.400 0.097 0.000 2.186 63 D HA 0.092 4.725 4.640 -0.012 0.000 0.316 63 D C 0.098 176.477 176.300 0.132 0.000 1.071 63 D CA 0.051 54.120 54.000 0.115 0.000 0.869 63 D CB 0.650 41.502 40.800 0.087 0.000 1.623 63 D HN -0.128 nan 8.370 nan 0.000 0.531 64 S N -0.019 115.729 115.700 0.080 0.000 2.693 64 S HA 0.508 4.971 4.470 -0.012 0.000 0.276 64 S C -0.063 174.538 174.600 0.002 0.000 1.192 64 S CA -0.824 57.396 58.200 0.034 0.000 0.994 64 S CB 0.552 63.753 63.200 0.002 0.000 1.012 64 S HN 0.244 nan 8.310 nan 0.000 0.550 65 I N 1.242 121.746 120.570 -0.111 0.000 2.371 65 I HA 0.530 4.692 4.170 -0.012 0.000 0.290 65 I C -0.622 175.424 176.117 -0.119 0.000 1.028 65 I CA -0.233 60.987 61.300 -0.133 0.000 1.345 65 I CB 0.657 38.494 38.000 -0.271 0.000 1.407 65 I HN 0.564 nan 8.210 nan 0.000 0.501 66 E N 5.760 125.918 120.200 -0.070 0.000 2.212 66 E HA 0.450 4.793 4.350 -0.012 0.000 0.268 66 E C -1.152 175.430 176.600 -0.030 0.000 0.902 66 E CA -0.962 55.413 56.400 -0.041 0.000 0.779 66 E CB 2.329 32.048 29.700 0.032 0.000 1.172 66 E HN 0.496 nan 8.360 nan 0.000 0.409 67 L N 2.195 123.369 121.223 -0.082 0.000 2.453 67 L HA 0.089 4.421 4.340 -0.012 0.000 0.261 67 L C 0.526 177.463 176.870 0.113 0.000 1.179 67 L CA 0.178 54.979 54.840 -0.065 0.000 0.813 67 L CB 0.478 42.432 42.059 -0.175 0.000 1.110 67 L HN 0.520 nan 8.230 nan 0.000 0.466 68 Q N 1.278 121.189 119.800 0.185 0.000 2.315 68 Q HA -0.087 4.245 4.340 -0.012 0.000 0.289 68 Q C 0.254 176.300 176.000 0.077 0.000 1.044 68 Q CA 0.053 55.967 55.803 0.184 0.000 0.920 68 Q CB 0.818 29.706 28.738 0.250 0.000 1.214 68 Q HN 0.542 nan 8.270 nan 0.000 0.392 69 D N 2.910 123.283 120.400 -0.044 0.000 2.133 69 D HA -0.189 4.444 4.640 -0.012 0.000 0.195 69 D C 0.775 177.083 176.300 0.015 0.000 0.997 69 D CA 1.421 55.401 54.000 -0.033 0.000 0.840 69 D CB 0.274 41.015 40.800 -0.099 0.000 0.947 69 D HN 0.584 nan 8.370 nan 0.000 0.452 70 D N -0.799 119.619 120.400 0.030 0.000 2.219 70 D HA -0.112 4.521 4.640 -0.012 0.000 0.205 70 D C 1.741 178.081 176.300 0.067 0.000 0.970 70 D CA 0.281 54.300 54.000 0.032 0.000 0.851 70 D CB -0.261 40.554 40.800 0.025 0.000 0.943 70 D HN 0.248 nan 8.370 nan 0.000 0.488 71 F N 1.021 120.962 119.950 -0.016 0.000 2.569 71 F HA 0.115 4.635 4.527 -0.012 0.000 0.295 71 F C 2.103 177.925 175.800 0.036 0.000 1.115 71 F CA 0.086 58.089 58.000 0.005 0.000 1.450 71 F CB 0.097 39.095 39.000 -0.003 0.000 1.107 71 F HN -0.188 nan 8.300 nan 0.000 0.563 72 I N 1.173 121.851 120.570 0.179 0.000 2.113 72 I HA -0.292 3.871 4.170 -0.012 0.000 0.242 72 I C -0.565 175.618 176.117 0.110 0.000 1.064 72 I CA 1.571 62.958 61.300 0.143 0.000 1.320 72 I CB -1.837 36.209 38.000 0.076 0.000 1.028 72 I HN 0.078 nan 8.210 nan 0.000 0.406 73 P HA -0.187 nan 4.420 nan 0.000 0.216 73 P C 1.783 179.050 177.300 -0.055 0.000 1.150 73 P CA 1.202 64.293 63.100 -0.015 0.000 0.837 73 P CB -0.019 31.654 31.700 -0.044 0.000 0.786 74 L N -1.348 119.789 121.223 -0.143 0.000 2.027 74 L HA -0.071 4.262 4.340 -0.012 0.000 0.206 74 L C 2.231 179.028 176.870 -0.122 0.000 1.074 74 L CA 1.685 56.384 54.840 -0.235 0.000 0.745 74 L CB -1.645 40.102 42.059 -0.519 0.000 0.898 74 L HN -0.149 nan 8.230 nan 0.000 0.433 75 F N 0.871 120.726 119.950 -0.157 0.000 2.126 75 F HA -0.259 4.261 4.527 -0.011 0.000 0.299 75 F C 2.056 177.855 175.800 -0.001 0.000 1.096 75 F CA 2.133 60.149 58.000 0.026 0.000 1.255 75 F CB -0.416 38.689 39.000 0.175 0.000 0.997 75 F HN 0.236 nan 8.300 nan 0.000 0.479 76 D N -0.769 119.698 120.400 0.111 0.000 2.264 76 D HA -0.083 4.550 4.640 -0.012 0.000 0.208 76 D C 1.808 178.051 176.300 -0.095 0.000 0.966 76 D CA 1.181 55.185 54.000 0.007 0.000 0.864 76 D CB -0.122 40.719 40.800 0.068 0.000 0.933 76 D HN 0.190 nan 8.370 nan 0.000 0.499 77 S N -0.058 115.575 115.700 -0.111 0.000 2.601 77 S HA 0.123 4.586 4.470 -0.012 0.000 0.244 77 S C 1.370 175.864 174.600 -0.177 0.000 1.001 77 S CA -0.379 57.742 58.200 -0.132 0.000 0.984 77 S CB 0.460 63.587 63.200 -0.122 0.000 0.842 77 S HN 0.032 nan 8.310 nan 0.000 0.474 78 L N 3.035 124.135 121.223 -0.205 0.000 2.187 78 L HA -0.089 4.244 4.340 -0.012 0.000 0.213 78 L C 2.615 179.377 176.870 -0.180 0.000 1.100 78 L CA 1.601 56.319 54.840 -0.203 0.000 0.765 78 L CB -0.408 41.539 42.059 -0.187 0.000 0.904 78 L HN 0.415 nan 8.230 nan 0.000 0.437 79 E N -0.414 119.693 120.200 -0.155 0.000 2.409 79 E HA -0.220 4.123 4.350 -0.012 0.000 0.198 79 E C 1.035 177.565 176.600 -0.116 0.000 1.024 79 E CA 1.160 57.492 56.400 -0.114 0.000 0.861 79 E CB -0.276 29.368 29.700 -0.093 0.000 0.788 79 E HN 0.649 nan 8.360 nan 0.000 0.521 80 E N 0.587 120.698 120.200 -0.149 0.000 2.481 80 E HA 0.029 4.372 4.350 -0.012 0.000 0.198 80 E C 1.252 177.732 176.600 -0.200 0.000 1.027 80 E CA 0.631 56.947 56.400 -0.141 0.000 0.900 80 E CB 0.482 30.108 29.700 -0.125 0.000 0.993 80 E HN 0.420 nan 8.360 nan 0.000 0.482 81 T N -2.309 112.054 114.554 -0.317 0.000 3.067 81 T HA 0.132 4.475 4.350 -0.012 0.000 0.261 81 T C 1.522 176.000 174.700 -0.369 0.000 1.110 81 T CA 0.452 62.220 62.100 -0.553 0.000 1.113 81 T CB 0.290 68.404 68.868 -1.258 0.000 0.917 81 T HN 0.192 nan 8.240 nan 0.000 0.499 82 G N 0.694 109.405 108.800 -0.147 0.000 2.270 82 G HA2 0.035 3.988 3.960 -0.012 0.000 0.224 82 G HA3 0.035 3.988 3.960 -0.012 0.000 0.224 82 G C 0.683 175.692 174.900 0.181 0.000 1.079 82 G CA -0.097 45.020 45.100 0.029 0.000 0.807 82 G HN 0.923 nan 8.290 nan 0.000 0.492 83 A N -0.643 122.287 122.820 0.183 0.000 2.072 83 A HA 0.307 4.620 4.320 -0.012 0.000 0.216 83 A C 1.441 179.124 177.584 0.165 0.000 1.156 83 A CA 1.529 53.749 52.037 0.305 0.000 0.701 83 A CB -0.002 19.153 19.000 0.259 0.000 0.816 83 A HN 0.844 nan 8.150 nan 0.000 0.458 84 Q N 0.215 120.074 119.800 0.099 0.000 2.239 84 Q HA 0.269 4.602 4.340 -0.012 0.000 0.286 84 Q C 0.970 177.011 176.000 0.068 0.000 1.102 84 Q CA 0.899 56.742 55.803 0.067 0.000 0.936 84 Q CB -0.133 28.629 28.738 0.040 0.000 1.127 84 Q HN 0.955 nan 8.270 nan 0.000 0.380 85 G N 3.901 112.737 108.800 0.059 0.000 2.179 85 G HA2 -0.326 3.627 3.960 -0.012 0.000 0.260 85 G HA3 -0.326 3.627 3.960 -0.012 0.000 0.260 85 G C 0.159 175.094 174.900 0.058 0.000 0.977 85 G CA 0.469 45.599 45.100 0.050 0.000 0.641 85 G HN 0.652 nan 8.290 nan 0.000 0.533 86 R N 1.011 121.560 120.500 0.082 0.000 2.441 86 R HA 0.576 4.909 4.340 -0.012 0.000 0.284 86 R C 0.372 176.698 176.300 0.042 0.000 1.070 86 R CA -0.267 55.880 56.100 0.078 0.000 1.047 86 R CB 0.350 30.728 30.300 0.129 0.000 1.016 86 R HN 0.215 nan 8.270 nan 0.000 0.477 87 K N 3.578 123.993 120.400 0.025 0.000 2.310 87 K HA 0.246 4.559 4.320 -0.012 0.000 0.290 87 K C -0.647 175.943 176.600 -0.018 0.000 1.077 87 K CA -0.456 55.835 56.287 0.008 0.000 0.922 87 K CB 0.793 33.297 32.500 0.008 0.000 1.057 87 K HN 0.483 nan 8.250 nan 0.000 0.479 88 V N -0.836 119.073 119.914 -0.009 0.000 3.102 88 V HA 0.970 5.083 4.120 -0.012 0.000 0.312 88 V C -1.066 175.051 176.094 0.040 0.000 1.135 88 V CA -0.988 61.303 62.300 -0.016 0.000 1.022 88 V CB 1.936 33.743 31.823 -0.026 0.000 1.056 88 V HN 0.736 nan 8.190 nan 0.000 0.436 89 A N 0.779 123.663 122.820 0.105 0.000 2.574 89 A HA 0.847 5.159 4.320 -0.012 0.000 0.297 89 A C -0.805 177.002 177.584 0.372 0.000 1.062 89 A CA -0.355 51.820 52.037 0.230 0.000 0.686 89 A CB 1.441 20.548 19.000 0.179 0.000 1.285 89 A HN 1.350 nan 8.150 nan 0.000 0.403 90 C N 0.626 120.151 119.300 0.375 0.000 2.470 90 C HA 0.988 5.441 4.460 -0.012 0.000 0.341 90 C C -0.608 174.456 174.990 0.125 0.000 1.190 90 C CA -0.564 58.569 59.018 0.192 0.000 1.904 90 C CB 0.489 28.249 27.740 0.034 0.000 2.354 90 C HN 0.941 nan 8.230 nan 0.000 0.509 91 F N -0.496 119.343 119.950 -0.185 0.000 2.686 91 F HA 0.928 5.447 4.527 -0.013 0.000 0.311 91 F C -0.243 175.382 175.800 -0.291 0.000 1.128 91 F CA -0.570 57.187 58.000 -0.404 0.000 0.946 91 F CB 1.309 39.929 39.000 -0.632 0.000 1.336 91 F HN 0.928 nan 8.300 nan 0.000 0.457 92 G N -0.212 108.452 108.800 -0.227 0.000 2.519 92 G HA2 0.495 4.448 3.960 -0.012 0.000 0.292 92 G HA3 0.495 4.448 3.960 -0.012 0.000 0.292 92 G C -2.339 172.443 174.900 -0.198 0.000 1.507 92 G CA -0.851 44.080 45.100 -0.282 0.000 0.806 92 G HN 0.959 nan 8.290 nan 0.000 0.523 93 C N -0.119 119.075 119.300 -0.176 0.000 2.391 93 C HA 1.071 5.524 4.460 -0.012 0.000 0.339 93 C C 1.025 175.872 174.990 -0.238 0.000 1.205 93 C CA 0.687 59.620 59.018 -0.141 0.000 1.937 93 C CB 0.895 28.606 27.740 -0.049 0.000 2.341 93 C HN 1.377 nan 8.230 nan 0.000 0.516 94 G N 0.919 109.611 108.800 -0.180 0.000 2.664 94 G HA2 0.607 4.559 3.960 -0.012 0.000 0.303 94 G HA3 0.607 4.559 3.960 -0.012 0.000 0.303 94 G C -2.361 172.587 174.900 0.081 0.000 1.243 94 G CA 0.015 44.991 45.100 -0.208 0.000 0.826 94 G HN 0.583 nan 8.290 nan 0.000 0.498 95 D N -0.913 119.628 120.400 0.235 0.000 2.970 95 D HA 0.345 4.978 4.640 -0.012 0.000 0.230 95 D C 1.195 177.724 176.300 0.382 0.000 1.276 95 D CA 0.139 54.322 54.000 0.304 0.000 0.910 95 D CB 1.908 42.880 40.800 0.286 0.000 1.590 95 D HN 0.372 nan 8.370 nan 0.000 0.551 96 S N 1.471 117.231 115.700 0.099 0.000 2.547 96 S HA -0.146 4.317 4.470 -0.012 0.000 0.235 96 S C 1.698 176.263 174.600 -0.057 0.000 0.980 96 S CA 1.048 59.174 58.200 -0.123 0.000 0.941 96 S CB -0.294 62.651 63.200 -0.425 0.000 0.763 96 S HN 0.416 nan 8.310 nan 0.000 0.532 97 S N -0.239 115.433 115.700 -0.046 0.000 2.453 97 S HA 0.084 4.547 4.470 -0.012 0.000 0.231 97 S C 0.341 174.786 174.600 -0.259 0.000 1.005 97 S CA -0.357 57.736 58.200 -0.177 0.000 0.949 97 S CB -0.696 62.374 63.200 -0.217 0.000 0.774 97 S HN 0.544 nan 8.310 nan 0.000 0.510 98 Y N 2.106 122.395 120.300 -0.018 0.000 2.301 98 Y HA 0.336 4.878 4.550 -0.014 0.000 0.328 98 Y C 1.769 177.634 175.900 -0.057 0.000 1.242 98 Y CA -0.360 57.726 58.100 -0.024 0.000 1.323 98 Y CB 0.511 38.969 38.460 -0.004 0.000 1.266 98 Y HN 0.143 nan 8.280 nan 0.000 0.527 99 E N 1.095 121.304 120.200 0.015 0.000 2.110 99 E HA -0.200 4.143 4.350 -0.012 0.000 0.193 99 E C -0.617 175.740 176.600 -0.404 0.000 0.988 99 E CA 1.130 57.383 56.400 -0.245 0.000 0.804 99 E CB 0.042 29.522 29.700 -0.366 0.000 0.745 99 E HN 0.641 nan 8.360 nan 0.000 0.458 100 Y N 0.177 120.541 120.300 0.107 0.000 2.944 100 Y HA 0.189 4.732 4.550 -0.013 0.000 0.335 100 Y C -0.585 175.355 175.900 0.066 0.000 1.075 100 Y CA -1.124 57.013 58.100 0.062 0.000 1.240 100 Y CB 0.058 38.515 38.460 -0.004 0.000 1.167 100 Y HN -0.026 nan 8.280 nan 0.000 0.555 101 F N 1.889 121.879 119.950 0.066 0.000 2.590 101 F HA 0.132 4.650 4.527 -0.014 0.000 0.389 101 F C 0.818 176.610 175.800 -0.014 0.000 1.049 101 F CA -0.307 57.703 58.000 0.017 0.000 1.199 101 F CB 0.032 39.032 39.000 0.001 0.000 1.058 101 F HN 0.655 nan 8.300 nan 0.000 0.556 102 C N 4.945 123.845 119.300 -0.667 0.000 4.114 102 C HA -0.206 4.247 4.460 -0.012 0.000 0.300 102 C C 2.095 176.884 174.990 -0.336 0.000 1.423 102 C CA 0.638 59.285 59.018 -0.618 0.000 2.034 102 C CB -2.517 24.708 27.740 -0.859 0.000 1.299 102 C HN 1.194 nan 8.230 nan 0.000 0.727 103 G N 0.071 108.753 108.800 -0.195 0.000 2.450 103 G HA2 0.028 3.981 3.960 -0.012 0.000 0.220 103 G HA3 0.028 3.981 3.960 -0.012 0.000 0.220 103 G C 1.617 176.390 174.900 -0.211 0.000 1.130 103 G CA 0.994 46.011 45.100 -0.139 0.000 0.760 103 G HN 1.100 nan 8.290 nan 0.000 0.557 104 A N 0.239 122.896 122.820 -0.272 0.000 1.940 104 A HA 0.019 4.332 4.320 -0.012 0.000 0.219 104 A C 2.599 180.020 177.584 -0.271 0.000 1.176 104 A CA 1.867 53.721 52.037 -0.304 0.000 0.631 104 A CB -0.544 18.244 19.000 -0.353 0.000 0.814 104 A HN 0.280 nan 8.150 nan 0.000 0.446 105 V N 0.724 120.480 119.914 -0.263 0.000 2.295 105 V HA -0.264 3.849 4.120 -0.012 0.000 0.246 105 V C 2.169 178.198 176.094 -0.108 0.000 1.049 105 V CA 2.267 64.444 62.300 -0.206 0.000 1.024 105 V CB -0.830 30.860 31.823 -0.222 0.000 0.648 105 V HN 0.527 nan 8.190 nan 0.000 0.447 106 D N 0.592 120.935 120.400 -0.094 0.000 2.117 106 D HA -0.136 4.497 4.640 -0.012 0.000 0.197 106 D C 2.229 178.522 176.300 -0.010 0.000 0.987 106 D CA 1.725 55.703 54.000 -0.036 0.000 0.829 106 D CB -0.320 40.460 40.800 -0.033 0.000 0.961 106 D HN 0.465 nan 8.370 nan 0.000 0.460 107 A N 0.699 123.494 122.820 -0.041 0.000 1.898 107 A HA -0.100 4.213 4.320 -0.012 0.000 0.216 107 A C 2.379 180.087 177.584 0.206 0.000 1.181 107 A CA 0.796 52.852 52.037 0.032 0.000 0.620 107 A CB -0.608 18.325 19.000 -0.112 0.000 0.819 107 A HN 0.171 nan 8.150 nan 0.000 0.442 108 I N -0.643 120.014 120.570 0.145 0.000 2.286 108 I HA -0.206 3.957 4.170 -0.012 0.000 0.245 108 I C 2.468 178.692 176.117 0.179 0.000 1.104 108 I CA 1.275 62.739 61.300 0.273 0.000 1.397 108 I CB -0.404 37.674 38.000 0.130 0.000 1.072 108 I HN 0.396 nan 8.210 nan 0.000 0.417 109 E N 0.558 120.817 120.200 0.098 0.000 2.085 109 E HA -0.267 4.075 4.350 -0.012 0.000 0.194 109 E C 2.111 178.763 176.600 0.087 0.000 0.994 109 E CA 1.126 57.579 56.400 0.087 0.000 0.801 109 E CB -0.091 29.647 29.700 0.063 0.000 0.743 109 E HN 0.422 nan 8.360 nan 0.000 0.453 110 E N 0.983 121.235 120.200 0.086 0.000 2.051 110 E HA -0.228 4.115 4.350 -0.012 0.000 0.192 110 E C 2.056 178.698 176.600 0.069 0.000 0.991 110 E CA 1.054 57.498 56.400 0.073 0.000 0.799 110 E CB 0.059 29.802 29.700 0.071 0.000 0.748 110 E HN 0.043 nan 8.360 nan 0.000 0.449 111 K N 0.027 120.483 120.400 0.094 0.000 2.057 111 K HA -0.133 4.180 4.320 -0.012 0.000 0.206 111 K C 2.202 178.813 176.600 0.019 0.000 1.050 111 K CA 0.524 56.822 56.287 0.019 0.000 0.935 111 K CB 0.009 32.451 32.500 -0.097 0.000 0.715 111 K HN 0.035 nan 8.250 nan 0.000 0.439 112 L N 1.749 123.014 121.223 0.069 0.000 2.046 112 L HA -0.149 4.184 4.340 -0.012 0.000 0.208 112 L C 2.152 179.059 176.870 0.061 0.000 1.077 112 L CA 1.716 56.605 54.840 0.081 0.000 0.747 112 L CB -0.741 41.388 42.059 0.116 0.000 0.896 112 L HN 0.122 nan 8.230 nan 0.000 0.432 113 K N -0.425 120.009 120.400 0.055 0.000 2.032 113 K HA -0.177 4.136 4.320 -0.012 0.000 0.209 113 K C 1.815 178.434 176.600 0.032 0.000 1.048 113 K CA 1.558 57.871 56.287 0.044 0.000 0.927 113 K CB -0.003 32.523 32.500 0.044 0.000 0.712 113 K HN 0.294 nan 8.250 nan 0.000 0.441 114 N N 0.459 119.174 118.700 0.024 0.000 2.289 114 N HA -0.127 4.605 4.740 -0.012 0.000 0.184 114 N C 1.215 176.728 175.510 0.005 0.000 1.016 114 N CA 0.971 54.027 53.050 0.011 0.000 0.872 114 N CB -0.012 38.475 38.487 0.001 0.000 0.973 114 N HN 0.246 nan 8.380 nan 0.000 0.433 115 L N -0.893 120.336 121.223 0.009 0.000 2.592 115 L HA 0.251 4.584 4.340 -0.012 0.000 0.227 115 L C 0.997 177.883 176.870 0.025 0.000 1.127 115 L CA 0.062 54.907 54.840 0.008 0.000 0.884 115 L CB -0.202 41.859 42.059 0.003 0.000 1.065 115 L HN 0.135 nan 8.230 nan 0.000 0.457 116 G N 0.650 109.469 108.800 0.030 0.000 2.149 116 G HA2 -0.235 3.718 3.960 -0.012 0.000 0.235 116 G HA3 -0.235 3.718 3.960 -0.012 0.000 0.235 116 G C 0.330 175.258 174.900 0.047 0.000 1.018 116 G CA 0.079 45.199 45.100 0.034 0.000 0.728 116 G HN 0.492 nan 8.290 nan 0.000 0.508 117 A N -0.516 122.339 122.820 0.059 0.000 2.287 117 A HA 0.701 5.014 4.320 -0.012 0.000 0.273 117 A C 0.484 178.100 177.584 0.052 0.000 1.091 117 A CA 0.203 52.283 52.037 0.072 0.000 0.817 117 A CB 0.595 19.650 19.000 0.091 0.000 1.069 117 A HN 0.562 nan 8.150 nan 0.000 0.492 118 E N 1.480 121.707 120.200 0.046 0.000 2.073 118 E HA 0.329 4.672 4.350 -0.012 0.000 0.269 118 E C -0.904 175.715 176.600 0.031 0.000 0.917 118 E CA -0.538 55.883 56.400 0.033 0.000 0.757 118 E CB 0.429 30.145 29.700 0.025 0.000 1.111 118 E HN 0.501 nan 8.360 nan 0.000 0.410 119 I N 5.919 126.511 120.570 0.037 0.000 2.406 119 I HA -0.024 4.139 4.170 -0.012 0.000 0.293 119 I C 1.209 177.341 176.117 0.024 0.000 1.101 119 I CA 0.152 61.478 61.300 0.043 0.000 1.334 119 I CB 0.991 39.026 38.000 0.059 0.000 1.421 119 I HN 0.512 nan 8.210 nan 0.000 0.513 120 V N 5.667 125.584 119.914 0.004 0.000 3.129 120 V HA -0.052 4.061 4.120 -0.012 0.000 0.259 120 V C 0.594 176.654 176.094 -0.058 0.000 1.116 120 V CA 1.074 63.353 62.300 -0.034 0.000 1.127 120 V CB -0.198 31.590 31.823 -0.059 0.000 0.742 120 V HN 0.849 nan 8.190 nan 0.000 0.474 121 Q N -0.962 118.822 119.800 -0.027 0.000 2.545 121 Q HA 0.270 4.603 4.340 -0.012 0.000 0.273 121 Q C -1.527 174.550 176.000 0.128 0.000 0.975 121 Q CA -0.557 55.235 55.803 -0.017 0.000 0.876 121 Q CB 1.447 30.056 28.738 -0.214 0.000 1.472 121 Q HN 0.135 nan 8.270 nan 0.000 0.389 122 D N 0.921 121.421 120.400 0.166 0.000 2.443 122 D HA 0.358 4.991 4.640 -0.012 0.000 0.239 122 D C 0.143 176.658 176.300 0.358 0.000 1.136 122 D CA 0.920 55.040 54.000 0.200 0.000 0.879 122 D CB 0.774 41.669 40.800 0.159 0.000 1.195 122 D HN 0.641 nan 8.370 nan 0.000 0.443 123 G N 1.174 110.121 108.800 0.245 0.000 2.491 123 G HA2 0.244 4.197 3.960 -0.012 0.000 0.238 123 G HA3 0.244 4.197 3.960 -0.012 0.000 0.238 123 G C -0.255 174.652 174.900 0.011 0.000 1.277 123 G CA -0.454 44.764 45.100 0.197 0.000 0.851 123 G HN 0.416 nan 8.290 nan 0.000 0.573 124 L N 1.518 122.507 121.223 -0.390 0.000 2.315 124 L HA 0.471 4.804 4.340 -0.012 0.000 0.283 124 L C 0.430 177.098 176.870 -0.337 0.000 1.089 124 L CA -0.234 54.206 54.840 -0.668 0.000 0.833 124 L CB 0.340 41.504 42.059 -1.491 0.000 1.170 124 L HN 0.490 nan 8.230 nan 0.000 0.442 125 R N 6.114 126.499 120.500 -0.191 0.000 2.337 125 R HA 0.546 4.879 4.340 -0.012 0.000 0.319 125 R C -1.028 175.263 176.300 -0.017 0.000 0.954 125 R CA -0.477 55.510 56.100 -0.190 0.000 0.840 125 R CB 1.210 31.388 30.300 -0.203 0.000 1.164 125 R HN 0.602 nan 8.270 nan 0.000 0.472 126 I N 1.728 122.275 120.570 -0.039 0.000 2.359 126 I HA 0.150 4.313 4.170 -0.012 0.000 0.294 126 I C -0.191 176.049 176.117 0.205 0.000 0.987 126 I CA -0.552 60.798 61.300 0.083 0.000 1.225 126 I CB 1.542 39.553 38.000 0.019 0.000 1.366 126 I HN 0.410 nan 8.210 nan 0.000 0.466 127 D N 5.107 125.672 120.400 0.276 0.000 2.232 127 D HA 0.537 5.170 4.640 -0.012 0.000 0.242 127 D C 0.460 176.827 176.300 0.111 0.000 1.093 127 D CA 0.775 54.940 54.000 0.275 0.000 0.845 127 D CB 1.285 42.125 40.800 0.067 0.000 1.124 127 D HN 0.779 nan 8.370 nan 0.000 0.467 128 G N 4.023 112.877 108.800 0.089 0.000 2.562 128 G HA2 -0.242 3.711 3.960 -0.012 0.000 0.250 128 G HA3 -0.242 3.711 3.960 -0.012 0.000 0.250 128 G C -0.216 174.695 174.900 0.018 0.000 1.269 128 G CA -0.163 44.960 45.100 0.039 0.000 0.919 128 G HN 0.654 nan 8.290 nan 0.000 0.574 129 D N 1.922 122.319 120.400 -0.005 0.000 2.401 129 D HA 0.295 4.927 4.640 -0.012 0.000 0.254 129 D C -0.031 176.250 176.300 -0.032 0.000 1.192 129 D CA -1.080 52.898 54.000 -0.037 0.000 0.885 129 D CB 1.199 41.962 40.800 -0.061 0.000 1.147 129 D HN 0.101 nan 8.370 nan 0.000 0.478 130 P HA -0.120 nan 4.420 nan 0.000 0.220 130 P C 1.115 178.439 177.300 0.041 0.000 1.148 130 P CA 0.796 63.931 63.100 0.059 0.000 0.803 130 P CB 0.345 32.163 31.700 0.198 0.000 0.782 131 R N 0.136 120.510 120.500 -0.210 0.000 2.159 131 R HA -0.049 4.284 4.340 -0.012 0.000 0.237 131 R C 2.351 178.624 176.300 -0.044 0.000 1.131 131 R CA 1.482 57.445 56.100 -0.228 0.000 0.982 131 R CB -0.841 29.236 30.300 -0.370 0.000 0.868 131 R HN 0.175 nan 8.270 nan 0.000 0.453 132 A N 0.347 123.146 122.820 -0.035 0.000 2.123 132 A HA 0.177 4.490 4.320 -0.012 0.000 0.214 132 A C 1.624 179.218 177.584 0.016 0.000 1.152 132 A CA 1.057 53.088 52.037 -0.009 0.000 0.728 132 A CB 0.177 19.167 19.000 -0.017 0.000 0.814 132 A HN 0.294 nan 8.150 nan 0.000 0.464 133 A N -0.711 122.131 122.820 0.037 0.000 2.701 133 A HA 0.421 4.734 4.320 -0.012 0.000 0.297 133 A C 1.395 179.016 177.584 0.061 0.000 1.197 133 A CA 0.187 52.250 52.037 0.044 0.000 0.963 133 A CB -0.439 18.586 19.000 0.041 0.000 1.175 133 A HN 0.427 nan 8.150 nan 0.000 0.531 134 R N 0.321 120.869 120.500 0.080 0.000 2.139 134 R HA -0.178 4.155 4.340 -0.012 0.000 0.243 134 R C 0.883 177.212 176.300 0.049 0.000 1.145 134 R CA 2.252 58.405 56.100 0.088 0.000 0.976 134 R CB -0.085 30.279 30.300 0.106 0.000 0.866 134 R HN 0.423 nan 8.270 nan 0.000 0.449 135 D N 0.259 120.684 120.400 0.042 0.000 2.144 135 D HA -0.121 4.512 4.640 -0.012 0.000 0.200 135 D C 1.195 177.524 176.300 0.049 0.000 0.978 135 D CA 1.150 55.172 54.000 0.036 0.000 0.833 135 D CB -0.222 40.595 40.800 0.030 0.000 0.961 135 D HN 0.292 nan 8.370 nan 0.000 0.470 136 D N 0.297 120.728 120.400 0.050 0.000 2.144 136 D HA -0.054 4.579 4.640 -0.012 0.000 0.200 136 D C 2.315 178.664 176.300 0.081 0.000 0.978 136 D CA 0.293 54.332 54.000 0.066 0.000 0.833 136 D CB -0.121 40.709 40.800 0.048 0.000 0.961 136 D HN 0.286 nan 8.370 nan 0.000 0.470 137 I N 0.504 121.098 120.570 0.040 0.000 2.142 137 I HA -0.242 3.921 4.170 -0.012 0.000 0.240 137 I C 2.495 178.663 176.117 0.084 0.000 1.078 137 I CA 0.715 62.026 61.300 0.018 0.000 1.343 137 I CB -0.378 37.592 38.000 -0.049 0.000 1.046 137 I HN -0.123 nan 8.210 nan 0.000 0.405 138 V N 1.260 121.204 119.914 0.049 0.000 2.332 138 V HA -0.271 3.842 4.120 -0.012 0.000 0.248 138 V C 2.577 178.729 176.094 0.096 0.000 1.055 138 V CA 2.354 64.681 62.300 0.046 0.000 1.038 138 V CB -1.408 30.424 31.823 0.016 0.000 0.651 138 V HN 0.621 nan 8.190 nan 0.000 0.450 139 G N -1.884 106.985 108.800 0.115 0.000 2.422 139 G HA2 -0.324 3.629 3.960 -0.012 0.000 0.218 139 G HA3 -0.324 3.629 3.960 -0.012 0.000 0.218 139 G C 1.378 176.394 174.900 0.195 0.000 1.146 139 G CA 0.729 45.916 45.100 0.145 0.000 0.769 139 G HN 0.657 nan 8.290 nan 0.000 0.547 140 W N 1.616 122.918 121.300 0.005 0.000 2.388 140 W HA 0.174 4.827 4.660 -0.011 0.000 0.294 140 W C 2.643 179.136 176.519 -0.044 0.000 1.212 140 W CA 1.736 59.072 57.345 -0.015 0.000 1.271 140 W CB 0.028 29.474 29.460 -0.024 0.000 1.126 140 W HN 0.218 nan 8.180 nan 0.000 0.535 141 A N -0.933 121.983 122.820 0.160 0.000 1.969 141 A HA -0.254 4.059 4.320 -0.012 0.000 0.218 141 A C 2.017 179.523 177.584 -0.129 0.000 1.169 141 A CA 1.792 53.795 52.037 -0.056 0.000 0.635 141 A CB -1.371 17.626 19.000 -0.005 0.000 0.810 141 A HN 0.651 nan 8.150 nan 0.000 0.445 142 H N -0.374 118.631 119.070 -0.108 0.000 2.363 142 H HA -0.112 4.437 4.556 -0.012 0.000 0.301 142 H C 1.073 176.318 175.328 -0.137 0.000 1.074 142 H CA 1.433 57.419 56.048 -0.103 0.000 1.354 142 H CB 0.066 29.798 29.762 -0.051 0.000 1.397 142 H HN 0.384 nan 8.280 nan 0.000 0.516 143 D N 0.724 120.951 120.400 -0.289 0.000 2.144 143 D HA -0.141 4.492 4.640 -0.012 0.000 0.200 143 D C 2.356 178.400 176.300 -0.426 0.000 0.978 143 D CA 1.302 55.081 54.000 -0.368 0.000 0.833 143 D CB -0.380 40.282 40.800 -0.228 0.000 0.961 143 D HN 0.424 nan 8.370 nan 0.000 0.470 144 V N 0.035 119.617 119.914 -0.553 0.000 2.626 144 V HA -0.153 3.960 4.120 -0.012 0.000 0.252 144 V C 2.087 177.994 176.094 -0.312 0.000 1.067 144 V CA 1.235 63.229 62.300 -0.511 0.000 1.081 144 V CB -0.405 30.982 31.823 -0.727 0.000 0.686 144 V HN 0.006 nan 8.190 nan 0.000 0.468 145 R N 0.714 121.041 120.500 -0.288 0.000 2.096 145 R HA -0.031 4.302 4.340 -0.012 0.000 0.235 145 R C 2.444 178.676 176.300 -0.113 0.000 1.127 145 R CA 1.515 57.527 56.100 -0.146 0.000 0.968 145 R CB -0.829 29.395 30.300 -0.126 0.000 0.861 145 R HN 0.662 nan 8.270 nan 0.000 0.440 146 G N 0.185 108.855 108.800 -0.217 0.000 2.430 146 G HA2 -0.153 3.800 3.960 -0.012 0.000 0.216 146 G HA3 -0.153 3.800 3.960 -0.012 0.000 0.216 146 G C 1.421 176.255 174.900 -0.109 0.000 1.146 146 G CA 0.550 45.555 45.100 -0.159 0.000 0.793 146 G HN 0.374 nan 8.290 nan 0.000 0.537 147 A N 0.223 122.965 122.820 -0.130 0.000 2.119 147 A HA 0.378 4.691 4.320 -0.012 0.000 0.217 147 A C 1.425 178.973 177.584 -0.060 0.000 1.153 147 A CA 0.735 52.715 52.037 -0.096 0.000 0.692 147 A CB -0.382 18.544 19.000 -0.123 0.000 0.799 147 A HN 0.652 nan 8.150 nan 0.000 0.458 148 I N 0.000 120.544 120.570 -0.043 0.000 2.984 148 I HA 0.000 4.163 4.170 -0.012 0.000 0.288 148 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 148 I CB 0.000 38.016 38.000 0.026 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494