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 1gcw_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHWTQEERDE ISKTFQGTDM KTVVTQALDR MFKVYPWTNR YFQXXXXFRS DATA SEQUENCE SIHAGIVVGA LQDAVKHMDD VKTLFKDLSK KHADDLHVDP GSFHLLTDCI DATA SEQUENCE IVELAYLRKD CFTPHIQGIW DKFFEVVIDA ISK 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.894 176.094 -0.333 0.000 1.182 1 V CA 0.000 62.112 62.300 -0.314 0.000 1.235 1 V CB 0.000 31.519 31.823 -0.506 0.000 1.184 2 H N -0.263 118.580 119.070 -0.377 0.000 3.905 2 H HA -0.162 4.393 4.556 -0.002 0.000 0.316 2 H C -1.478 173.623 175.328 -0.378 0.000 0.831 2 H CA 0.788 56.681 56.048 -0.258 0.000 0.929 2 H CB -1.172 28.482 29.762 -0.181 0.000 1.374 2 H HN 0.560 nan 8.280 nan 0.000 0.337 3 W N 6.130 127.322 121.300 -0.180 0.000 2.296 3 W HA 0.277 4.936 4.660 -0.003 0.000 0.316 3 W C 0.474 176.826 176.519 -0.279 0.000 1.022 3 W CA -0.768 56.421 57.345 -0.260 0.000 1.324 3 W CB 1.572 30.948 29.460 -0.140 0.000 1.227 3 W HN 0.463 nan 8.180 nan 0.000 0.409 4 T N 3.028 117.482 114.554 -0.167 0.000 2.946 4 T HA -0.140 4.208 4.350 -0.002 0.000 0.312 4 T C 1.457 176.172 174.700 0.025 0.000 1.066 4 T CA 0.374 62.431 62.100 -0.072 0.000 1.138 4 T CB 0.896 69.721 68.868 -0.072 0.000 1.014 4 T HN 0.418 nan 8.240 nan 0.000 0.544 5 Q N 2.314 122.134 119.800 0.034 0.000 2.029 5 Q HA -0.182 4.157 4.340 -0.002 0.000 0.209 5 Q C 2.246 178.236 176.000 -0.016 0.000 0.999 5 Q CA 2.133 57.944 55.803 0.012 0.000 0.857 5 Q CB -0.485 28.263 28.738 0.015 0.000 0.926 5 Q HN 0.922 nan 8.270 nan 0.000 0.415 6 E N 0.177 120.374 120.200 -0.004 0.000 2.147 6 E HA -0.247 4.101 4.350 -0.002 0.000 0.199 6 E C 1.683 178.250 176.600 -0.054 0.000 1.005 6 E CA 1.515 57.909 56.400 -0.011 0.000 0.810 6 E CB -0.007 29.711 29.700 0.030 0.000 0.736 6 E HN 0.447 nan 8.360 nan 0.000 0.460 7 E N 0.068 120.239 120.200 -0.050 0.000 2.031 7 E HA -0.180 4.168 4.350 -0.002 0.000 0.193 7 E C 2.360 178.815 176.600 -0.243 0.000 0.994 7 E CA 1.364 57.704 56.400 -0.099 0.000 0.800 7 E CB -0.003 29.756 29.700 0.098 0.000 0.752 7 E HN 0.245 nan 8.360 nan 0.000 0.447 8 R N 0.838 121.209 120.500 -0.216 0.000 2.096 8 R HA -0.188 4.151 4.340 -0.002 0.000 0.240 8 R C 2.008 178.140 176.300 -0.281 0.000 1.139 8 R CA 1.627 57.529 56.100 -0.331 0.000 0.952 8 R CB -0.445 29.723 30.300 -0.221 0.000 0.854 8 R HN 0.231 nan 8.270 nan 0.000 0.436 9 D N 0.472 120.767 120.400 -0.175 0.000 2.106 9 D HA -0.200 4.439 4.640 -0.002 0.000 0.191 9 D C 1.853 178.070 176.300 -0.137 0.000 0.997 9 D CA 1.374 55.298 54.000 -0.126 0.000 0.834 9 D CB -0.296 40.461 40.800 -0.072 0.000 0.956 9 D HN 0.177 nan 8.370 nan 0.000 0.448 10 E N 0.727 120.829 120.200 -0.164 0.000 2.070 10 E HA -0.170 4.178 4.350 -0.002 0.000 0.197 10 E C 2.108 178.573 176.600 -0.224 0.000 1.004 10 E CA 1.002 57.309 56.400 -0.155 0.000 0.805 10 E CB -0.250 29.322 29.700 -0.213 0.000 0.744 10 E HN 0.214 nan 8.360 nan 0.000 0.451 11 I N 0.780 121.053 120.570 -0.494 0.000 2.133 11 I HA -0.222 3.947 4.170 -0.002 0.000 0.238 11 I C 2.503 178.526 176.117 -0.157 0.000 1.074 11 I CA 1.653 62.582 61.300 -0.620 0.000 1.342 11 I CB -1.897 35.474 38.000 -1.048 0.000 1.053 11 I HN 0.218 nan 8.210 nan 0.000 0.404 12 S N 1.673 117.242 115.700 -0.218 0.000 2.370 12 S HA -0.265 4.203 4.470 -0.002 0.000 0.226 12 S C 1.984 176.596 174.600 0.020 0.000 1.033 12 S CA 1.567 59.710 58.200 -0.096 0.000 1.011 12 S CB -0.687 62.419 63.200 -0.157 0.000 0.852 12 S HN 0.510 nan 8.310 nan 0.000 0.457 13 K N 1.171 121.571 120.400 -0.001 0.000 2.211 13 K HA -0.085 4.233 4.320 -0.002 0.000 0.203 13 K C 1.798 178.446 176.600 0.080 0.000 1.050 13 K CA 1.620 57.926 56.287 0.031 0.000 0.945 13 K CB -0.551 31.958 32.500 0.014 0.000 0.732 13 K HN 0.400 nan 8.250 nan 0.000 0.451 14 T N 0.438 115.077 114.554 0.141 0.000 2.851 14 T HA -0.011 4.337 4.350 -0.002 0.000 0.262 14 T C 1.232 175.975 174.700 0.072 0.000 1.043 14 T CA 0.924 63.117 62.100 0.156 0.000 1.140 14 T CB -0.212 68.884 68.868 0.381 0.000 0.872 14 T HN 0.176 nan 8.240 nan 0.000 0.446 15 F N 1.492 121.481 119.950 0.065 0.000 2.604 15 F HA 0.061 4.586 4.527 -0.003 0.000 0.298 15 F C 2.519 178.332 175.800 0.021 0.000 1.131 15 F CA 0.718 58.745 58.000 0.046 0.000 1.457 15 F CB -0.053 38.958 39.000 0.019 0.000 1.095 15 F HN 0.187 nan 8.300 nan 0.000 0.574 16 Q N -1.376 118.513 119.800 0.148 0.000 2.387 16 Q HA 0.103 4.442 4.340 -0.002 0.000 0.208 16 Q C 2.454 178.479 176.000 0.043 0.000 0.935 16 Q CA 0.816 56.669 55.803 0.084 0.000 0.891 16 Q CB -0.277 28.495 28.738 0.058 0.000 1.007 16 Q HN 0.372 nan 8.270 nan 0.000 0.548 17 G N 0.225 109.045 108.800 0.032 0.000 2.623 17 G HA2 -0.013 3.945 3.960 -0.002 0.000 0.214 17 G HA3 -0.013 3.945 3.960 -0.002 0.000 0.214 17 G C 0.477 175.372 174.900 -0.007 0.000 1.138 17 G CA 0.348 45.455 45.100 0.013 0.000 0.794 17 G HN 0.134 nan 8.290 nan 0.000 0.535 18 T N 0.282 114.821 114.554 -0.026 0.000 2.945 18 T HA 0.350 4.698 4.350 -0.002 0.000 0.286 18 T C -1.008 173.644 174.700 -0.081 0.000 1.025 18 T CA -0.462 61.599 62.100 -0.065 0.000 1.039 18 T CB 2.114 70.920 68.868 -0.104 0.000 1.068 18 T HN -0.054 nan 8.240 nan 0.000 0.497 19 D N 2.396 122.747 120.400 -0.081 0.000 2.517 19 D HA 0.129 4.768 4.640 -0.002 0.000 0.220 19 D C 1.016 177.253 176.300 -0.104 0.000 1.158 19 D CA -0.374 53.584 54.000 -0.070 0.000 0.992 19 D CB 0.192 40.961 40.800 -0.052 0.000 1.058 19 D HN 0.241 nan 8.370 nan 0.000 0.516 20 M N 1.977 121.494 119.600 -0.139 0.000 2.394 20 M HA -0.060 4.418 4.480 -0.002 0.000 0.264 20 M C 1.761 178.014 176.300 -0.079 0.000 1.073 20 M CA 0.794 55.982 55.300 -0.186 0.000 1.111 20 M CB -0.402 31.981 32.600 -0.362 0.000 1.401 20 M HN 0.256 nan 8.290 nan 0.000 0.448 21 K N 0.349 120.728 120.400 -0.036 0.000 2.026 21 K HA -0.127 4.192 4.320 -0.002 0.000 0.208 21 K C 2.042 178.627 176.600 -0.025 0.000 1.048 21 K CA 1.999 58.281 56.287 -0.009 0.000 0.929 21 K CB -0.061 32.438 32.500 -0.002 0.000 0.713 21 K HN 0.460 nan 8.250 nan 0.000 0.439 22 T N -2.208 112.323 114.554 -0.038 0.000 3.043 22 T HA 0.015 4.364 4.350 -0.002 0.000 0.263 22 T C 1.817 176.485 174.700 -0.053 0.000 1.094 22 T CA 0.533 62.609 62.100 -0.041 0.000 1.127 22 T CB 0.013 68.859 68.868 -0.037 0.000 0.905 22 T HN -0.072 nan 8.240 nan 0.000 0.490 23 V N 1.152 121.023 119.914 -0.072 0.000 2.323 23 V HA -0.073 4.046 4.120 -0.002 0.000 0.244 23 V C 2.876 178.922 176.094 -0.080 0.000 1.041 23 V CA 1.404 63.649 62.300 -0.093 0.000 1.025 23 V CB -0.418 31.320 31.823 -0.143 0.000 0.656 23 V HN 0.405 nan 8.190 nan 0.000 0.451 24 V N -0.288 119.592 119.914 -0.056 0.000 2.427 24 V HA -0.253 3.865 4.120 -0.002 0.000 0.248 24 V C 2.546 178.616 176.094 -0.039 0.000 1.051 24 V CA 2.502 64.785 62.300 -0.028 0.000 1.048 24 V CB -0.853 30.988 31.823 0.030 0.000 0.666 24 V HN 0.624 nan 8.190 nan 0.000 0.456 25 T N -0.571 113.961 114.554 -0.035 0.000 2.622 25 T HA -0.312 4.037 4.350 -0.002 0.000 0.266 25 T C 1.934 176.597 174.700 -0.062 0.000 1.047 25 T CA 1.941 64.018 62.100 -0.039 0.000 1.159 25 T CB -0.283 68.564 68.868 -0.035 0.000 0.863 25 T HN 0.486 nan 8.240 nan 0.000 0.422 26 Q N 0.230 119.990 119.800 -0.066 0.000 2.170 26 Q HA 0.002 4.341 4.340 -0.002 0.000 0.203 26 Q C 2.530 178.462 176.000 -0.113 0.000 0.976 26 Q CA 1.287 57.043 55.803 -0.079 0.000 0.858 26 Q CB -0.262 28.435 28.738 -0.069 0.000 0.907 26 Q HN 0.566 nan 8.270 nan 0.000 0.433 27 A N 0.181 122.930 122.820 -0.120 0.000 1.929 27 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 27 A C 1.954 179.405 177.584 -0.223 0.000 1.176 27 A CA 0.872 52.820 52.037 -0.148 0.000 0.628 27 A CB -0.471 18.453 19.000 -0.127 0.000 0.816 27 A HN 0.312 nan 8.150 nan 0.000 0.444 28 L N -0.586 120.487 121.223 -0.249 0.000 2.093 28 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 28 L C 2.112 178.610 176.870 -0.621 0.000 1.085 28 L CA 1.434 55.973 54.840 -0.502 0.000 0.755 28 L CB -0.429 41.435 42.059 -0.324 0.000 0.904 28 L HN 0.277 nan 8.230 nan 0.000 0.435 29 D N -0.499 119.758 120.400 -0.238 0.000 2.097 29 D HA -0.187 4.452 4.640 -0.002 0.000 0.195 29 D C 2.252 178.480 176.300 -0.120 0.000 0.989 29 D CA 0.953 54.910 54.000 -0.073 0.000 0.827 29 D CB -0.024 40.755 40.800 -0.035 0.000 0.966 29 D HN 0.102 nan 8.370 nan 0.000 0.456 30 R N -0.005 120.393 120.500 -0.170 0.000 2.083 30 R HA -0.117 4.221 4.340 -0.002 0.000 0.237 30 R C 2.329 178.502 176.300 -0.212 0.000 1.137 30 R CA 1.248 57.242 56.100 -0.176 0.000 0.951 30 R CB -0.307 29.893 30.300 -0.168 0.000 0.851 30 R HN 0.179 nan 8.270 nan 0.000 0.434 31 M N -0.081 119.371 119.600 -0.247 0.000 2.082 31 M HA -0.206 4.273 4.480 -0.002 0.000 0.258 31 M C 1.508 177.700 176.300 -0.180 0.000 1.069 31 M CA 1.822 57.004 55.300 -0.196 0.000 1.102 31 M CB -0.182 32.237 32.600 -0.302 0.000 1.336 31 M HN 0.139 nan 8.290 nan 0.000 0.404 32 F N 0.587 120.456 119.950 -0.134 0.000 2.250 32 F HA -0.171 4.354 4.527 -0.002 0.000 0.301 32 F C 2.473 178.167 175.800 -0.177 0.000 1.077 32 F CA 1.427 59.337 58.000 -0.150 0.000 1.348 32 F CB -0.923 38.000 39.000 -0.129 0.000 1.040 32 F HN 0.217 nan 8.300 nan 0.000 0.509 33 K N -0.064 120.317 120.400 -0.031 0.000 2.168 33 K HA 0.056 4.374 4.320 -0.002 0.000 0.201 33 K C 1.906 178.369 176.600 -0.228 0.000 1.049 33 K CA 0.652 56.878 56.287 -0.103 0.000 0.974 33 K CB -0.158 32.284 32.500 -0.097 0.000 0.792 33 K HN -0.002 nan 8.250 nan 0.000 0.463 34 V N 0.327 120.006 119.914 -0.392 0.000 2.379 34 V HA -0.132 3.987 4.120 -0.002 0.000 0.245 34 V C 0.466 176.032 176.094 -0.879 0.000 1.044 34 V CA 1.227 63.119 62.300 -0.680 0.000 1.036 34 V CB -0.436 30.787 31.823 -0.999 0.000 0.664 34 V HN 0.211 nan 8.190 nan 0.000 0.453 35 Y N -0.635 119.394 120.300 -0.452 0.000 2.915 35 Y HA 0.365 4.914 4.550 -0.002 0.000 0.350 35 Y C -1.725 173.586 175.900 -0.982 0.000 1.061 35 Y CA -2.349 55.101 58.100 -1.083 0.000 1.179 35 Y CB 0.362 38.165 38.460 -1.095 0.000 1.180 35 Y HN 0.180 nan 8.280 nan 0.000 0.605 36 P HA -0.262 nan 4.420 nan 0.000 0.217 36 P C 1.327 178.604 177.300 -0.040 0.000 1.158 36 P CA 2.256 65.277 63.100 -0.132 0.000 0.887 36 P CB -0.087 31.626 31.700 0.022 0.000 0.792 37 W N 0.050 121.424 121.300 0.124 0.000 2.436 37 W HA -0.167 4.491 4.660 -0.003 0.000 0.261 37 W C 1.516 178.122 176.519 0.145 0.000 1.222 37 W CA 1.578 58.973 57.345 0.084 0.000 1.191 37 W CB -2.605 26.894 29.460 0.066 0.000 1.132 37 W HN -0.005 nan 8.180 nan 0.000 0.596 38 T N -1.874 112.678 114.554 -0.003 0.000 2.915 38 T HA -0.152 4.197 4.350 -0.002 0.000 0.269 38 T C 1.366 176.345 174.700 0.466 0.000 1.071 38 T CA 1.522 63.830 62.100 0.346 0.000 1.132 38 T CB -0.845 68.172 68.868 0.248 0.000 0.878 38 T HN 0.376 nan 8.240 nan 0.000 0.479 39 N N 1.015 119.835 118.700 0.200 0.000 2.069 39 N HA -0.069 4.670 4.740 -0.002 0.000 0.191 39 N C 2.126 177.655 175.510 0.031 0.000 1.031 39 N CA 1.100 54.126 53.050 -0.040 0.000 0.852 39 N CB -0.274 38.123 38.487 -0.151 0.000 1.018 39 N HN 0.236 nan 8.380 nan 0.000 0.423 40 R N 0.089 120.588 120.500 -0.001 0.000 2.159 40 R HA -0.227 4.112 4.340 -0.002 0.000 0.252 40 R C 1.427 177.643 176.300 -0.139 0.000 1.144 40 R CA 1.772 57.805 56.100 -0.112 0.000 0.961 40 R CB -0.570 29.601 30.300 -0.215 0.000 0.877 40 R HN 0.437 nan 8.270 nan 0.000 0.444 41 Y N -1.405 118.882 120.300 -0.022 0.000 2.483 41 Y HA -0.140 4.409 4.550 -0.002 0.000 0.291 41 Y C 1.248 176.875 175.900 -0.455 0.000 1.143 41 Y CA 0.818 58.789 58.100 -0.214 0.000 1.289 41 Y CB -0.027 38.266 38.460 -0.278 0.000 0.983 41 Y HN 0.014 nan 8.280 nan 0.000 0.556 42 F N -0.331 119.534 119.950 -0.142 0.000 2.684 42 F HA 0.206 4.731 4.527 -0.003 0.000 0.298 42 F C 0.731 176.318 175.800 -0.355 0.000 1.120 42 F CA -0.641 57.122 58.000 -0.395 0.000 1.332 42 F CB -0.238 38.305 39.000 -0.761 0.000 0.986 42 F HN -0.053 nan 8.300 nan 0.000 0.524 49 R N 3.138 123.153 120.500 -0.809 0.000 2.621 49 R HA 0.574 4.912 4.340 -0.002 0.000 0.292 49 R C 0.224 175.983 176.300 -0.901 0.000 0.969 49 R CA 0.059 55.770 56.100 -0.647 0.000 0.887 49 R CB 2.182 32.325 30.300 -0.263 0.000 1.180 49 R HN 0.755 nan 8.270 nan 0.000 0.450 50 S N 0.895 116.274 115.700 -0.536 0.000 2.359 50 S HA -0.230 4.239 4.470 -0.002 0.000 0.224 50 S C 1.718 176.234 174.600 -0.140 0.000 1.035 50 S CA 1.657 59.716 58.200 -0.234 0.000 1.018 50 S CB -0.475 62.733 63.200 0.013 0.000 0.876 50 S HN 0.791 nan 8.310 nan 0.000 0.448 51 S N 2.383 118.010 115.700 -0.122 0.000 2.374 51 S HA -0.138 4.330 4.470 -0.002 0.000 0.227 51 S C 1.762 176.317 174.600 -0.075 0.000 1.037 51 S CA 1.415 59.569 58.200 -0.076 0.000 1.024 51 S CB -0.729 62.432 63.200 -0.066 0.000 0.861 51 S HN 0.339 nan 8.310 nan 0.000 0.456 52 I N 1.677 122.178 120.570 -0.114 0.000 2.286 52 I HA -0.025 4.143 4.170 -0.002 0.000 0.245 52 I C 2.536 178.614 176.117 -0.065 0.000 1.104 52 I CA 1.345 62.595 61.300 -0.083 0.000 1.397 52 I CB -0.790 37.157 38.000 -0.089 0.000 1.072 52 I HN 0.294 nan 8.210 nan 0.000 0.417 53 H N 0.613 119.589 119.070 -0.157 0.000 2.421 53 H HA -0.071 4.484 4.556 -0.002 0.000 0.298 53 H C 2.219 177.581 175.328 0.057 0.000 1.087 53 H CA 1.338 57.383 56.048 -0.004 0.000 1.330 53 H CB -0.023 29.775 29.762 0.061 0.000 1.388 53 H HN 0.290 nan 8.280 nan 0.000 0.526 54 A N -0.116 122.722 122.820 0.031 0.000 1.892 54 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 54 A C 2.717 180.307 177.584 0.010 0.000 1.188 54 A CA 1.761 53.818 52.037 0.033 0.000 0.631 54 A CB -1.442 17.566 19.000 0.014 0.000 0.822 54 A HN 0.587 nan 8.150 nan 0.000 0.447 55 G N -0.026 108.764 108.800 -0.016 0.000 2.440 55 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.218 55 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.218 55 G C 1.413 176.310 174.900 -0.004 0.000 1.154 55 G CA 1.132 46.233 45.100 0.002 0.000 0.767 55 G HN 0.387 nan 8.290 nan 0.000 0.552 56 I N 0.931 121.448 120.570 -0.088 0.000 2.127 56 I HA -0.144 4.024 4.170 -0.002 0.000 0.241 56 I C 2.996 179.098 176.117 -0.024 0.000 1.075 56 I CA 0.868 62.104 61.300 -0.106 0.000 1.334 56 I CB -1.283 36.539 38.000 -0.296 0.000 1.040 56 I HN 0.054 nan 8.210 nan 0.000 0.405 57 V N 1.463 121.368 119.914 -0.014 0.000 2.261 57 V HA -0.231 3.887 4.120 -0.002 0.000 0.246 57 V C 2.773 178.990 176.094 0.205 0.000 1.047 57 V CA 1.971 64.344 62.300 0.121 0.000 1.015 57 V CB -1.071 30.858 31.823 0.176 0.000 0.642 57 V HN 0.418 nan 8.190 nan 0.000 0.446 58 V N 0.192 120.231 119.914 0.208 0.000 2.568 58 V HA -0.120 3.999 4.120 -0.002 0.000 0.253 58 V C 2.354 178.631 176.094 0.304 0.000 1.072 58 V CA 2.258 64.754 62.300 0.327 0.000 1.084 58 V CB -1.773 30.196 31.823 0.244 0.000 0.676 58 V HN 0.441 nan 8.190 nan 0.000 0.469 59 G N -0.056 108.854 108.800 0.183 0.000 2.402 59 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.216 59 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.216 59 G C 1.708 176.702 174.900 0.158 0.000 1.162 59 G CA 1.108 46.294 45.100 0.143 0.000 0.777 59 G HN 0.879 nan 8.290 nan 0.000 0.539 60 A N 0.431 123.357 122.820 0.176 0.000 1.929 60 A HA 0.206 4.524 4.320 -0.002 0.000 0.216 60 A C 2.386 180.190 177.584 0.368 0.000 1.176 60 A CA 0.963 53.138 52.037 0.230 0.000 0.628 60 A CB -0.336 18.731 19.000 0.110 0.000 0.816 60 A HN 0.331 nan 8.150 nan 0.000 0.444 61 L N -0.853 120.586 121.223 0.360 0.000 2.201 61 L HA -0.201 4.137 4.340 -0.002 0.000 0.212 61 L C 2.767 179.595 176.870 -0.069 0.000 1.105 61 L CA 1.519 56.571 54.840 0.353 0.000 0.775 61 L CB -0.334 42.103 42.059 0.630 0.000 0.913 61 L HN 0.523 nan 8.230 nan 0.000 0.440 62 Q N 0.450 120.197 119.800 -0.089 0.000 2.046 62 Q HA -0.213 4.126 4.340 -0.002 0.000 0.200 62 Q C 1.640 177.563 176.000 -0.129 0.000 0.975 62 Q CA 1.830 57.471 55.803 -0.270 0.000 0.836 62 Q CB -0.039 28.700 28.738 0.002 0.000 0.896 62 Q HN 0.357 nan 8.270 nan 0.000 0.428 63 D N -0.055 120.370 120.400 0.042 0.000 2.263 63 D HA -0.103 4.536 4.640 -0.002 0.000 0.208 63 D C 1.467 177.837 176.300 0.116 0.000 0.971 63 D CA 1.160 55.235 54.000 0.126 0.000 0.867 63 D CB -0.249 40.665 40.800 0.191 0.000 0.929 63 D HN 0.444 nan 8.370 nan 0.000 0.492 64 A N 0.692 123.529 122.820 0.027 0.000 1.897 64 A HA -0.092 4.226 4.320 -0.002 0.000 0.215 64 A C 2.392 179.916 177.584 -0.100 0.000 1.181 64 A CA 1.484 53.475 52.037 -0.077 0.000 0.620 64 A CB -0.715 18.232 19.000 -0.087 0.000 0.821 64 A HN 0.236 nan 8.150 nan 0.000 0.443 65 V N -1.391 118.397 119.914 -0.211 0.000 2.667 65 V HA -0.141 3.977 4.120 -0.002 0.000 0.252 65 V C 1.857 177.780 176.094 -0.284 0.000 1.065 65 V CA 2.293 64.389 62.300 -0.339 0.000 1.083 65 V CB -0.685 30.818 31.823 -0.532 0.000 0.692 65 V HN 0.493 nan 8.190 nan 0.000 0.468 66 K N -0.536 119.730 120.400 -0.224 0.000 2.097 66 K HA -0.013 4.306 4.320 -0.002 0.000 0.205 66 K C 1.073 177.389 176.600 -0.472 0.000 1.050 66 K CA 1.390 57.495 56.287 -0.303 0.000 0.938 66 K CB -0.192 32.166 32.500 -0.237 0.000 0.718 66 K HN 0.668 nan 8.250 nan 0.000 0.442 67 H N -0.472 118.531 119.070 -0.112 0.000 2.528 67 H HA 0.167 4.722 4.556 -0.002 0.000 0.256 67 H C 0.897 176.163 175.328 -0.103 0.000 1.204 67 H CA -0.198 55.797 56.048 -0.088 0.000 0.955 67 H CB 0.377 30.100 29.762 -0.064 0.000 1.817 67 H HN 0.101 nan 8.280 nan 0.000 0.579 68 M N 0.477 120.019 119.600 -0.096 0.000 2.113 68 M HA -0.192 4.287 4.480 -0.002 0.000 0.255 68 M C 1.163 177.505 176.300 0.071 0.000 1.073 68 M CA 1.810 57.031 55.300 -0.131 0.000 1.091 68 M CB 0.099 32.441 32.600 -0.430 0.000 1.309 68 M HN 0.139 nan 8.290 nan 0.000 0.407 69 D N 0.256 120.708 120.400 0.087 0.000 2.355 69 D HA -0.046 4.593 4.640 -0.002 0.000 0.253 69 D C -0.178 176.186 176.300 0.106 0.000 1.187 69 D CA 0.752 54.852 54.000 0.167 0.000 0.900 69 D CB -0.147 40.732 40.800 0.131 0.000 0.915 69 D HN 0.357 nan 8.370 nan 0.000 0.516 70 D N -0.347 120.099 120.400 0.077 0.000 3.937 70 D HA -0.038 4.600 4.640 -0.002 0.000 0.250 70 D C 1.165 177.453 176.300 -0.020 0.000 1.434 70 D CA -0.075 53.948 54.000 0.037 0.000 0.834 70 D CB 0.004 40.836 40.800 0.053 0.000 1.395 70 D HN -0.197 nan 8.370 nan 0.000 0.778 71 V N 1.060 120.927 119.914 -0.079 0.000 2.379 71 V HA -0.157 3.961 4.120 -0.002 0.000 0.245 71 V C 2.530 178.500 176.094 -0.206 0.000 1.044 71 V CA 1.050 63.197 62.300 -0.255 0.000 1.036 71 V CB -0.319 31.267 31.823 -0.394 0.000 0.664 71 V HN 0.277 nan 8.190 nan 0.000 0.453 72 K N 0.622 120.964 120.400 -0.098 0.000 2.089 72 K HA -0.230 4.088 4.320 -0.002 0.000 0.210 72 K C 2.145 178.756 176.600 0.018 0.000 1.048 72 K CA 2.162 58.432 56.287 -0.027 0.000 0.926 72 K CB -0.765 31.724 32.500 -0.017 0.000 0.714 72 K HN 0.541 nan 8.250 nan 0.000 0.448 73 T N 2.109 116.664 114.554 0.001 0.000 2.809 73 T HA -0.061 4.288 4.350 -0.002 0.000 0.260 73 T C 1.891 176.610 174.700 0.033 0.000 1.039 73 T CA 0.863 62.971 62.100 0.013 0.000 1.141 73 T CB -0.225 68.639 68.868 -0.006 0.000 0.869 73 T HN 0.231 nan 8.240 nan 0.000 0.437 74 L N -0.053 121.175 121.223 0.009 0.000 2.265 74 L HA 0.145 4.483 4.340 -0.002 0.000 0.215 74 L C 1.468 178.519 176.870 0.301 0.000 1.117 74 L CA 1.642 56.511 54.840 0.049 0.000 0.782 74 L CB -0.614 41.412 42.059 -0.055 0.000 0.914 74 L HN 0.241 nan 8.230 nan 0.000 0.441 75 F N -1.291 118.639 119.950 -0.033 0.000 2.664 75 F HA 0.105 4.630 4.527 -0.002 0.000 0.303 75 F C 1.992 177.783 175.800 -0.015 0.000 1.092 75 F CA -0.738 57.249 58.000 -0.021 0.000 1.305 75 F CB 0.223 39.200 39.000 -0.039 0.000 1.054 75 F HN 0.045 nan 8.300 nan 0.000 0.565 76 K N 1.202 121.691 120.400 0.149 0.000 1.981 76 K HA -0.254 4.065 4.320 -0.002 0.000 0.228 76 K C 1.594 178.224 176.600 0.049 0.000 1.050 76 K CA 2.363 58.695 56.287 0.075 0.000 1.001 76 K CB -0.377 32.151 32.500 0.047 0.000 0.738 76 K HN 0.048 nan 8.250 nan 0.000 0.447 77 D N -0.136 120.284 120.400 0.033 0.000 2.149 77 D HA -0.158 4.481 4.640 -0.002 0.000 0.198 77 D C 1.866 178.170 176.300 0.006 0.000 0.990 77 D CA 0.840 54.849 54.000 0.015 0.000 0.839 77 D CB -0.223 40.581 40.800 0.006 0.000 0.948 77 D HN 0.076 nan 8.370 nan 0.000 0.460 78 L N 1.263 122.473 121.223 -0.021 0.000 2.051 78 L HA -0.232 4.107 4.340 -0.002 0.000 0.214 78 L C 2.452 179.374 176.870 0.086 0.000 1.076 78 L CA 1.940 56.749 54.840 -0.051 0.000 0.758 78 L CB -1.121 40.737 42.059 -0.335 0.000 0.890 78 L HN 0.032 nan 8.230 nan 0.000 0.433 79 S N -1.381 114.343 115.700 0.040 0.000 2.371 79 S HA -0.243 4.225 4.470 -0.002 0.000 0.224 79 S C 2.186 176.847 174.600 0.101 0.000 1.029 79 S CA 1.208 59.446 58.200 0.062 0.000 0.978 79 S CB -0.376 62.827 63.200 0.006 0.000 0.833 79 S HN 0.468 nan 8.310 nan 0.000 0.466 80 K N 1.378 121.812 120.400 0.057 0.000 2.063 80 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 80 K C 2.244 178.855 176.600 0.019 0.000 1.048 80 K CA 1.738 58.049 56.287 0.039 0.000 0.928 80 K CB -0.268 32.244 32.500 0.020 0.000 0.713 80 K HN 0.485 nan 8.250 nan 0.000 0.442 81 K N -0.434 119.963 120.400 -0.005 0.000 2.002 81 K HA -0.172 4.147 4.320 -0.002 0.000 0.209 81 K C 1.805 178.324 176.600 -0.136 0.000 1.048 81 K CA 2.013 58.241 56.287 -0.098 0.000 0.930 81 K CB -0.246 32.158 32.500 -0.160 0.000 0.714 81 K HN 0.320 nan 8.250 nan 0.000 0.438 82 H N -0.632 118.435 119.070 -0.004 0.000 2.456 82 H HA -0.007 4.547 4.556 -0.002 0.000 0.296 82 H C 1.500 176.853 175.328 0.042 0.000 1.079 82 H CA 1.337 57.412 56.048 0.044 0.000 1.322 82 H CB 0.117 30.024 29.762 0.241 0.000 1.388 82 H HN 0.408 nan 8.280 nan 0.000 0.538 83 A N 0.480 123.391 122.820 0.151 0.000 2.070 83 A HA -0.029 4.289 4.320 -0.002 0.000 0.221 83 A C 0.911 178.527 177.584 0.052 0.000 1.603 83 A CA 0.642 52.754 52.037 0.125 0.000 0.639 83 A CB -0.037 19.042 19.000 0.132 0.000 1.235 83 A HN 0.356 nan 8.150 nan 0.000 0.518 84 D N -0.125 120.296 120.400 0.036 0.000 3.032 84 D HA 0.230 4.868 4.640 -0.002 0.000 0.241 84 D C -0.456 175.788 176.300 -0.093 0.000 1.196 84 D CA 0.581 54.599 54.000 0.031 0.000 0.927 84 D CB 0.635 41.466 40.800 0.052 0.000 1.129 84 D HN 0.521 nan 8.370 nan 0.000 0.458 85 D N -0.981 119.226 120.400 -0.321 0.000 2.151 85 D HA 0.046 4.685 4.640 -0.002 0.000 0.260 85 D C 1.282 177.212 176.300 -0.617 0.000 1.358 85 D CA -0.226 53.558 54.000 -0.361 0.000 1.309 85 D CB 0.015 40.690 40.800 -0.208 0.000 2.149 85 D HN -0.008 nan 8.370 nan 0.000 0.379 86 L N 0.547 121.467 121.223 -0.505 0.000 2.590 86 L HA 0.301 4.639 4.340 -0.002 0.000 0.227 86 L C -0.081 176.658 176.870 -0.218 0.000 1.099 86 L CA 0.098 54.719 54.840 -0.365 0.000 0.872 86 L CB 0.056 41.946 42.059 -0.281 0.000 1.088 86 L HN 0.260 nan 8.230 nan 0.000 0.479 87 H N -1.905 117.197 119.070 0.053 0.000 2.861 87 H HA -0.127 4.427 4.556 -0.002 0.000 0.289 87 H C 0.290 175.698 175.328 0.133 0.000 1.176 87 H CA 0.289 56.394 56.048 0.095 0.000 1.146 87 H CB -2.299 27.518 29.762 0.093 0.000 1.330 87 H HN 0.108 nan 8.280 nan 0.000 0.379 88 V N 1.454 121.382 119.914 0.024 0.000 2.599 88 V HA -0.072 4.046 4.120 -0.002 0.000 0.300 88 V C 1.212 177.169 176.094 -0.229 0.000 1.034 88 V CA 0.388 62.455 62.300 -0.388 0.000 1.115 88 V CB 0.708 32.100 31.823 -0.718 0.000 0.934 88 V HN 0.296 nan 8.190 nan 0.000 0.485 89 D N 6.510 126.806 120.400 -0.174 0.000 2.417 89 D HA 0.136 4.775 4.640 -0.002 0.000 0.250 89 D C -1.438 174.785 176.300 -0.128 0.000 1.166 89 D CA -1.104 52.871 54.000 -0.041 0.000 0.881 89 D CB 1.405 42.239 40.800 0.056 0.000 1.164 89 D HN 0.297 nan 8.370 nan 0.000 0.467 90 P HA -0.042 nan 4.420 nan 0.000 0.218 90 P C 0.993 178.485 177.300 0.320 0.000 1.146 90 P CA 0.836 64.170 63.100 0.390 0.000 0.813 90 P CB 0.233 32.098 31.700 0.275 0.000 0.778 91 G N -1.597 107.299 108.800 0.160 0.000 3.088 91 G HA2 -0.009 3.949 3.960 -0.002 0.000 0.212 91 G HA3 -0.009 3.949 3.960 -0.002 0.000 0.212 91 G C 1.109 176.107 174.900 0.165 0.000 1.173 91 G CA 0.123 45.336 45.100 0.187 0.000 0.779 91 G HN 0.182 nan 8.290 nan 0.000 0.540 92 S N -0.389 115.297 115.700 -0.023 0.000 2.526 92 S HA 0.204 4.672 4.470 -0.002 0.000 0.220 92 S C 1.479 175.891 174.600 -0.314 0.000 1.017 92 S CA -0.545 57.543 58.200 -0.187 0.000 0.930 92 S CB -0.053 63.046 63.200 -0.168 0.000 0.856 92 S HN 0.288 nan 8.310 nan 0.000 0.497 93 F N 2.413 122.301 119.950 -0.104 0.000 2.161 93 F HA -0.146 4.380 4.527 -0.002 0.000 0.300 93 F C 2.328 178.056 175.800 -0.120 0.000 1.089 93 F CA 1.711 59.643 58.000 -0.114 0.000 1.282 93 F CB -0.822 38.139 39.000 -0.065 0.000 1.010 93 F HN 0.462 nan 8.300 nan 0.000 0.485 94 H N -1.014 118.123 119.070 0.111 0.000 2.518 94 H HA -0.059 4.496 4.556 -0.002 0.000 0.289 94 H C 1.694 176.985 175.328 -0.062 0.000 1.051 94 H CA 1.325 57.391 56.048 0.030 0.000 1.280 94 H CB -0.859 28.929 29.762 0.043 0.000 1.380 94 H HN 0.310 nan 8.280 nan 0.000 0.566 95 L N -0.484 120.322 121.223 -0.695 0.000 2.093 95 L HA -0.097 4.241 4.340 -0.002 0.000 0.208 95 L C 2.324 179.026 176.870 -0.280 0.000 1.085 95 L CA 0.802 55.255 54.840 -0.645 0.000 0.755 95 L CB -0.357 41.260 42.059 -0.736 0.000 0.904 95 L HN 0.333 nan 8.230 nan 0.000 0.435 96 L N -0.026 121.075 121.223 -0.204 0.000 2.049 96 L HA -0.127 4.212 4.340 -0.002 0.000 0.203 96 L C 2.744 179.496 176.870 -0.196 0.000 1.074 96 L CA 2.491 57.238 54.840 -0.155 0.000 0.749 96 L CB -1.013 40.992 42.059 -0.090 0.000 0.907 96 L HN 0.373 nan 8.230 nan 0.000 0.439 97 T N -3.525 110.872 114.554 -0.262 0.000 2.759 97 T HA -0.195 4.153 4.350 -0.002 0.000 0.269 97 T C 1.681 176.196 174.700 -0.309 0.000 1.042 97 T CA 1.441 63.198 62.100 -0.571 0.000 1.140 97 T CB -0.754 67.724 68.868 -0.650 0.000 0.864 97 T HN 0.299 nan 8.240 nan 0.000 0.455 98 D N 0.560 120.908 120.400 -0.087 0.000 2.144 98 D HA -0.026 4.613 4.640 -0.002 0.000 0.199 98 D C 2.212 178.519 176.300 0.011 0.000 0.984 98 D CA 0.676 54.702 54.000 0.044 0.000 0.834 98 D CB -0.690 40.184 40.800 0.122 0.000 0.955 98 D HN 0.469 nan 8.370 nan 0.000 0.465 99 C N 0.053 119.331 119.300 -0.036 0.000 2.446 99 C HA 0.075 4.534 4.460 -0.002 0.000 0.279 99 C C 2.762 177.691 174.990 -0.102 0.000 1.366 99 C CA -0.233 58.755 59.018 -0.050 0.000 1.763 99 C CB -0.792 26.910 27.740 -0.063 0.000 1.929 99 C HN 0.345 nan 8.230 nan 0.000 0.509 100 I N 0.547 121.031 120.570 -0.143 0.000 2.252 100 I HA -0.178 3.990 4.170 -0.002 0.000 0.245 100 I C 2.235 178.281 176.117 -0.117 0.000 1.102 100 I CA 1.643 62.859 61.300 -0.141 0.000 1.385 100 I CB -0.254 37.631 38.000 -0.191 0.000 1.064 100 I HN 0.287 nan 8.210 nan 0.000 0.414 101 I N -0.114 120.430 120.570 -0.043 0.000 2.286 101 I HA -0.256 3.913 4.170 -0.002 0.000 0.248 101 I C 2.418 178.441 176.117 -0.157 0.000 1.115 101 I CA 1.084 62.388 61.300 0.006 0.000 1.392 101 I CB -0.186 37.953 38.000 0.231 0.000 1.065 101 I HN 0.008 nan 8.210 nan 0.000 0.418 102 V N 0.297 120.155 119.914 -0.094 0.000 2.358 102 V HA -0.226 3.892 4.120 -0.002 0.000 0.246 102 V C 2.472 178.470 176.094 -0.160 0.000 1.047 102 V CA 1.626 63.862 62.300 -0.108 0.000 1.035 102 V CB -0.603 31.182 31.823 -0.063 0.000 0.658 102 V HN 0.378 nan 8.190 nan 0.000 0.452 103 E N 0.082 120.188 120.200 -0.157 0.000 2.077 103 E HA -0.164 4.184 4.350 -0.002 0.000 0.193 103 E C 2.235 178.714 176.600 -0.202 0.000 0.989 103 E CA 1.118 57.440 56.400 -0.130 0.000 0.800 103 E CB -0.331 29.293 29.700 -0.127 0.000 0.746 103 E HN 0.496 nan 8.360 nan 0.000 0.452 104 L N 0.221 121.226 121.223 -0.364 0.000 2.046 104 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 104 L C 2.433 178.829 176.870 -0.788 0.000 1.077 104 L CA 1.121 55.622 54.840 -0.565 0.000 0.747 104 L CB -0.416 41.200 42.059 -0.739 0.000 0.896 104 L HN 0.075 nan 8.230 nan 0.000 0.432 105 A N -1.012 121.231 122.820 -0.960 0.000 1.930 105 A HA -0.284 4.034 4.320 -0.002 0.000 0.217 105 A C 2.131 179.560 177.584 -0.258 0.000 1.175 105 A CA 1.295 52.827 52.037 -0.842 0.000 0.627 105 A CB -0.816 17.896 19.000 -0.480 0.000 0.815 105 A HN 0.519 nan 8.150 nan 0.000 0.443 106 Y N -0.456 119.676 120.300 -0.280 0.000 2.373 106 Y HA -0.024 4.524 4.550 -0.002 0.000 0.293 106 Y C 1.948 177.764 175.900 -0.140 0.000 1.129 106 Y CA 1.270 59.273 58.100 -0.161 0.000 1.226 106 Y CB 0.083 38.462 38.460 -0.136 0.000 1.000 106 Y HN 0.273 nan 8.280 nan 0.000 0.549 107 L N 0.032 121.131 121.223 -0.206 0.000 2.102 107 L HA -0.071 4.268 4.340 -0.002 0.000 0.202 107 L C 1.912 178.666 176.870 -0.193 0.000 1.076 107 L CA 1.261 55.959 54.840 -0.236 0.000 0.761 107 L CB -0.277 41.680 42.059 -0.169 0.000 0.921 107 L HN 0.211 nan 8.230 nan 0.000 0.444 108 R N -0.020 120.390 120.500 -0.150 0.000 2.275 108 R HA 0.007 4.345 4.340 -0.002 0.000 0.199 108 R C 0.733 177.034 176.300 0.002 0.000 0.989 108 R CA -0.121 55.955 56.100 -0.039 0.000 1.016 108 R CB 0.172 30.515 30.300 0.072 0.000 0.918 108 R HN 0.372 nan 8.270 nan 0.000 0.473 109 K N 0.672 121.049 120.400 -0.038 0.000 1.888 109 K HA -0.300 4.018 4.320 -0.002 0.000 0.114 109 K C 0.943 177.597 176.600 0.089 0.000 1.252 109 K CA 2.353 58.643 56.287 0.005 0.000 0.446 109 K CB -1.274 31.198 32.500 -0.046 0.000 0.566 109 K HN 0.129 nan 8.250 nan 0.000 0.937 110 D N 0.486 120.924 120.400 0.063 0.000 2.203 110 D HA -0.127 4.512 4.640 -0.002 0.000 0.199 110 D C 1.862 178.223 176.300 0.102 0.000 0.997 110 D CA 1.891 55.938 54.000 0.078 0.000 0.863 110 D CB -0.356 40.472 40.800 0.047 0.000 0.928 110 D HN 0.403 nan 8.370 nan 0.000 0.458 111 C N -0.072 119.291 119.300 0.106 0.000 2.437 111 C HA -0.036 4.422 4.460 -0.002 0.000 0.283 111 C C 1.154 176.253 174.990 0.181 0.000 1.424 111 C CA -0.490 58.600 59.018 0.120 0.000 1.782 111 C CB -1.486 26.317 27.740 0.105 0.000 1.833 111 C HN 0.219 nan 8.230 nan 0.000 0.532 112 F N 3.332 123.311 119.950 0.049 0.000 2.640 112 F HA 0.210 4.736 4.527 -0.002 0.000 0.354 112 F C 1.357 177.209 175.800 0.087 0.000 1.213 112 F CA -0.597 57.445 58.000 0.069 0.000 1.314 112 F CB -0.440 38.584 39.000 0.040 0.000 1.679 112 F HN 0.188 nan 8.300 nan 0.000 0.622 113 T N 1.052 115.584 114.554 -0.036 0.000 2.813 113 T HA 0.176 4.525 4.350 -0.002 0.000 0.297 113 T C -1.525 173.118 174.700 -0.094 0.000 1.036 113 T CA -1.406 60.685 62.100 -0.015 0.000 1.044 113 T CB 1.099 69.990 68.868 0.038 0.000 0.993 113 T HN 0.153 nan 8.240 nan 0.000 0.535 114 P HA -0.142 nan 4.420 nan 0.000 0.216 114 P C 1.312 178.604 177.300 -0.013 0.000 1.150 114 P CA 1.453 64.552 63.100 -0.000 0.000 0.843 114 P CB -0.156 31.570 31.700 0.044 0.000 0.787 115 H N -0.759 118.272 119.070 -0.064 0.000 2.321 115 H HA -0.050 4.505 4.556 -0.003 0.000 0.300 115 H C 1.857 177.136 175.328 -0.081 0.000 1.087 115 H CA 1.510 57.525 56.048 -0.054 0.000 1.319 115 H CB -0.888 28.851 29.762 -0.037 0.000 1.379 115 H HN -0.002 nan 8.280 nan 0.000 0.501 116 I N 0.328 120.782 120.570 -0.193 0.000 2.315 116 I HA -0.250 3.918 4.170 -0.002 0.000 0.248 116 I C 2.700 178.655 176.117 -0.270 0.000 1.117 116 I CA 1.505 62.662 61.300 -0.238 0.000 1.404 116 I CB -0.310 37.602 38.000 -0.148 0.000 1.071 116 I HN 0.476 nan 8.210 nan 0.000 0.419 117 Q N 0.901 120.405 119.800 -0.493 0.000 2.135 117 Q HA -0.201 4.138 4.340 -0.002 0.000 0.204 117 Q C 2.163 178.170 176.000 0.012 0.000 0.981 117 Q CA 2.030 57.635 55.803 -0.331 0.000 0.856 117 Q CB -0.466 28.139 28.738 -0.223 0.000 0.902 117 Q HN 0.512 nan 8.270 nan 0.000 0.425 118 G N 0.831 109.588 108.800 -0.071 0.000 2.448 118 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.219 118 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.219 118 G C 1.363 176.239 174.900 -0.040 0.000 1.127 118 G CA 0.831 45.910 45.100 -0.035 0.000 0.766 118 G HN 0.395 nan 8.290 nan 0.000 0.552 119 I N -1.080 119.409 120.570 -0.135 0.000 2.202 119 I HA -0.105 4.064 4.170 -0.002 0.000 0.242 119 I C 2.525 178.567 176.117 -0.125 0.000 1.091 119 I CA 0.876 62.066 61.300 -0.183 0.000 1.368 119 I CB -0.171 37.612 38.000 -0.361 0.000 1.058 119 I HN 0.244 nan 8.210 nan 0.000 0.410 120 W N 1.120 122.453 121.300 0.056 0.000 2.388 120 W HA -0.204 4.455 4.660 -0.002 0.000 0.294 120 W C 2.258 178.931 176.519 0.256 0.000 1.212 120 W CA 1.397 58.831 57.345 0.147 0.000 1.271 120 W CB -0.434 29.191 29.460 0.276 0.000 1.126 120 W HN 0.178 nan 8.180 nan 0.000 0.535 121 D N 0.396 121.056 120.400 0.433 0.000 2.097 121 D HA -0.242 4.396 4.640 -0.002 0.000 0.195 121 D C 2.046 178.509 176.300 0.270 0.000 0.989 121 D CA 1.752 55.970 54.000 0.362 0.000 0.827 121 D CB -0.097 40.844 40.800 0.235 0.000 0.966 121 D HN 0.001 nan 8.370 nan 0.000 0.456 122 K N -0.958 119.553 120.400 0.186 0.000 2.097 122 K HA -0.181 4.138 4.320 -0.002 0.000 0.206 122 K C 2.016 178.762 176.600 0.244 0.000 1.049 122 K CA 1.104 57.467 56.287 0.127 0.000 0.933 122 K CB -0.405 32.118 32.500 0.038 0.000 0.717 122 K HN 0.215 nan 8.250 nan 0.000 0.442 123 F N 0.474 120.513 119.950 0.148 0.000 2.113 123 F HA -0.070 4.455 4.527 -0.003 0.000 0.297 123 F C 1.429 177.258 175.800 0.049 0.000 1.103 123 F CA 1.412 59.465 58.000 0.089 0.000 1.248 123 F CB -0.326 38.462 39.000 -0.352 0.000 0.999 123 F HN -0.014 nan 8.300 nan 0.000 0.475 124 F N 0.587 120.607 119.950 0.116 0.000 2.407 124 F HA -0.065 4.461 4.527 -0.002 0.000 0.299 124 F C 2.426 178.215 175.800 -0.019 0.000 1.097 124 F CA 0.829 58.816 58.000 -0.023 0.000 1.422 124 F CB -0.389 38.737 39.000 0.211 0.000 1.067 124 F HN 0.113 nan 8.300 nan 0.000 0.539 125 E N 1.018 121.331 120.200 0.188 0.000 2.077 125 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 125 E C 2.221 178.836 176.600 0.026 0.000 0.989 125 E CA 1.784 58.247 56.400 0.105 0.000 0.800 125 E CB -0.167 29.578 29.700 0.075 0.000 0.746 125 E HN 0.272 nan 8.360 nan 0.000 0.452 126 V N -1.264 118.642 119.914 -0.013 0.000 2.667 126 V HA -0.065 4.053 4.120 -0.002 0.000 0.252 126 V C 2.100 178.124 176.094 -0.116 0.000 1.065 126 V CA 1.236 63.505 62.300 -0.051 0.000 1.083 126 V CB 0.055 31.882 31.823 0.007 0.000 0.692 126 V HN 0.190 nan 8.190 nan 0.000 0.468 127 V N 0.348 120.153 119.914 -0.182 0.000 2.453 127 V HA -0.090 4.028 4.120 -0.002 0.000 0.247 127 V C 2.479 178.557 176.094 -0.027 0.000 1.048 127 V CA 2.312 64.513 62.300 -0.165 0.000 1.049 127 V CB -0.360 31.363 31.823 -0.167 0.000 0.672 127 V HN 0.485 nan 8.190 nan 0.000 0.457 128 I N 0.408 120.973 120.570 -0.009 0.000 2.353 128 I HA -0.199 3.969 4.170 -0.002 0.000 0.248 128 I C 2.304 178.353 176.117 -0.114 0.000 1.119 128 I CA 1.797 63.065 61.300 -0.053 0.000 1.417 128 I CB -0.276 37.758 38.000 0.056 0.000 1.078 128 I HN 0.380 nan 8.210 nan 0.000 0.421 129 D N 1.061 121.425 120.400 -0.060 0.000 2.117 129 D HA -0.156 4.483 4.640 -0.002 0.000 0.198 129 D C 2.172 178.431 176.300 -0.068 0.000 0.982 129 D CA 1.532 55.497 54.000 -0.057 0.000 0.828 129 D CB 0.100 40.877 40.800 -0.039 0.000 0.967 129 D HN 0.261 nan 8.370 nan 0.000 0.464 130 A N 0.263 123.048 122.820 -0.057 0.000 1.898 130 A HA -0.062 4.257 4.320 -0.002 0.000 0.216 130 A C 2.408 180.022 177.584 0.050 0.000 1.181 130 A CA 1.057 53.090 52.037 -0.007 0.000 0.620 130 A CB -0.771 18.187 19.000 -0.071 0.000 0.819 130 A HN 0.435 nan 8.150 nan 0.000 0.442 131 I N 0.225 120.788 120.570 -0.012 0.000 3.428 131 I HA -0.009 4.159 4.170 -0.002 0.000 0.286 131 I C 0.342 176.151 176.117 -0.512 0.000 1.287 131 I CA 0.588 61.755 61.300 -0.221 0.000 1.396 131 I CB 0.055 37.824 38.000 -0.385 0.000 1.062 131 I HN 0.346 nan 8.210 nan 0.000 0.471 132 S N 0.734 116.179 115.700 -0.425 0.000 2.498 132 S HA 0.484 4.952 4.470 -0.002 0.000 0.324 132 S C -0.049 174.504 174.600 -0.078 0.000 1.071 132 S CA -0.809 57.200 58.200 -0.319 0.000 1.113 132 S CB 1.572 64.606 63.200 -0.278 0.000 0.976 132 S HN 0.175 nan 8.310 nan 0.000 0.462 133 K N 0.000 120.397 120.400 -0.005 0.000 2.780 133 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 133 K CA 0.000 56.303 56.287 0.026 0.000 0.838 133 K CB 0.000 32.529 32.500 0.048 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543