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 2imz_1_B DATA FIRST_RESID 2 DATA SEQUENCE LAEGTRIFDP VTGTTHRIED VVDGRKPIHV VAAAKDGTLH ARPVVSWFDQ DATA SEQUENCE GTRDVIGLRI AGGAILWATP DHKVLTEYGW RAAGELRKGD RVAQPRRFDG DATA SEQUENCE FXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE EELRYSVIRE VLPTRRARTF DLEVEELHTL VAEGVVVH 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.978 176.870 0.180 0.000 1.165 2 L CA 0.000 54.850 54.840 0.016 0.000 0.813 2 L CB 0.000 42.062 42.059 0.005 0.000 0.961 3 A N 1.105 124.034 122.820 0.182 0.000 2.351 3 A HA 0.501 4.821 4.320 -0.000 0.000 0.257 3 A C 0.143 177.878 177.584 0.251 0.000 1.087 3 A CA -0.289 51.872 52.037 0.207 0.000 0.798 3 A CB 0.282 19.384 19.000 0.171 0.000 1.033 3 A HN 0.760 nan 8.150 nan 0.000 0.488 4 E N 0.403 120.776 120.200 0.289 0.000 2.437 4 E HA 0.334 4.684 4.350 -0.000 0.000 0.263 4 E C 0.878 177.537 176.600 0.097 0.000 1.030 4 E CA 0.137 56.682 56.400 0.242 0.000 0.934 4 E CB 0.112 29.966 29.700 0.257 0.000 0.943 4 E HN 1.710 nan 8.360 nan 0.000 0.444 5 G N 2.536 111.366 108.800 0.049 0.000 2.234 5 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.235 5 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.235 5 G C 0.364 175.309 174.900 0.075 0.000 0.997 5 G CA 0.156 45.284 45.100 0.046 0.000 0.623 5 G HN 0.667 nan 8.290 nan 0.000 0.514 6 T N 2.703 117.315 114.554 0.097 0.000 2.831 6 T HA 0.362 4.712 4.350 -0.000 0.000 0.291 6 T C 0.812 175.567 174.700 0.091 0.000 0.981 6 T CA 0.312 62.477 62.100 0.110 0.000 1.174 6 T CB 0.409 69.346 68.868 0.115 0.000 0.929 6 T HN 0.428 nan 8.240 nan 0.000 0.532 7 R N 3.144 123.701 120.500 0.096 0.000 2.308 7 R HA 0.499 4.839 4.340 -0.000 0.000 0.305 7 R C -0.201 176.179 176.300 0.133 0.000 1.053 7 R CA -0.274 55.889 56.100 0.104 0.000 0.957 7 R CB 0.676 31.027 30.300 0.085 0.000 1.022 7 R HN 0.582 nan 8.270 nan 0.000 0.461 8 I N 3.682 124.355 120.570 0.173 0.000 2.447 8 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 8 I C -0.752 175.544 176.117 0.297 0.000 1.023 8 I CA -0.827 60.599 61.300 0.210 0.000 1.083 8 I CB 1.374 39.474 38.000 0.167 0.000 1.245 8 I HN 0.439 nan 8.210 nan 0.000 0.434 9 F N 6.218 126.253 119.950 0.142 0.000 2.410 9 F HA 0.311 4.838 4.527 -0.000 0.000 0.348 9 F C 0.220 176.136 175.800 0.194 0.000 1.106 9 F CA -0.272 57.822 58.000 0.157 0.000 1.163 9 F CB 0.732 39.822 39.000 0.150 0.000 1.129 9 F HN 0.384 nan 8.300 nan 0.000 0.516 10 D N 8.461 128.567 120.400 -0.491 0.000 2.412 10 D HA 0.253 4.893 4.640 -0.000 0.000 0.224 10 D C -1.918 173.848 176.300 -0.890 0.000 1.093 10 D CA -2.414 51.364 54.000 -0.370 0.000 0.850 10 D CB 1.819 42.585 40.800 -0.057 0.000 1.046 10 D HN 0.293 nan 8.370 nan 0.000 0.507 11 P HA -0.080 nan 4.420 nan 0.000 0.226 11 P C 1.272 178.445 177.300 -0.212 0.000 1.153 11 P CA 0.247 63.131 63.100 -0.360 0.000 0.777 11 P CB 0.682 32.373 31.700 -0.015 0.000 0.794 12 V N 0.475 120.265 119.914 -0.207 0.000 2.951 12 V HA -0.069 4.051 4.120 -0.000 0.000 0.255 12 V C 2.549 178.570 176.094 -0.122 0.000 1.088 12 V CA 2.333 64.528 62.300 -0.175 0.000 1.109 12 V CB -1.249 30.403 31.823 -0.285 0.000 0.724 12 V HN 0.339 nan 8.190 nan 0.000 0.471 13 T N -4.381 110.092 114.554 -0.134 0.000 2.955 13 T HA 0.351 4.701 4.350 -0.000 0.000 0.251 13 T C 1.587 176.244 174.700 -0.072 0.000 1.002 13 T CA 1.013 63.069 62.100 -0.075 0.000 0.970 13 T CB 0.995 69.849 68.868 -0.024 0.000 1.091 13 T HN 0.834 nan 8.240 nan 0.000 0.495 14 G N 1.145 109.838 108.800 -0.178 0.000 2.176 14 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 14 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 14 G C 0.143 175.089 174.900 0.077 0.000 0.979 14 G CA 0.258 45.373 45.100 0.026 0.000 0.641 14 G HN 0.757 nan 8.290 nan 0.000 0.530 15 T N 1.561 116.051 114.554 -0.107 0.000 2.845 15 T HA 0.567 4.917 4.350 -0.000 0.000 0.288 15 T C 0.233 174.858 174.700 -0.125 0.000 0.980 15 T CA 0.415 62.442 62.100 -0.122 0.000 1.071 15 T CB 1.562 70.280 68.868 -0.250 0.000 0.941 15 T HN 0.156 nan 8.240 nan 0.000 0.487 16 T N 4.493 119.015 114.554 -0.053 0.000 2.767 16 T HA 0.346 4.696 4.350 -0.000 0.000 0.284 16 T C -0.264 174.356 174.700 -0.134 0.000 0.973 16 T CA -0.617 61.519 62.100 0.060 0.000 0.996 16 T CB 0.280 69.240 68.868 0.153 0.000 0.927 16 T HN 0.493 nan 8.240 nan 0.000 0.456 17 H N 2.029 121.145 119.070 0.077 0.000 2.567 17 H HA 0.531 5.087 4.556 -0.000 0.000 0.345 17 H C -0.099 175.247 175.328 0.030 0.000 1.169 17 H CA -0.918 55.154 56.048 0.039 0.000 1.227 17 H CB 1.405 31.184 29.762 0.029 0.000 1.607 17 H HN 0.194 nan 8.280 nan 0.000 0.534 18 R N 1.236 121.814 120.500 0.130 0.000 2.265 18 R HA 0.139 4.479 4.340 -0.000 0.000 0.319 18 R C 1.369 177.663 176.300 -0.010 0.000 1.006 18 R CA -0.355 55.772 56.100 0.044 0.000 0.880 18 R CB 0.404 30.707 30.300 0.004 0.000 1.077 18 R HN 0.645 nan 8.270 nan 0.000 0.454 19 I N 2.627 123.171 120.570 -0.043 0.000 2.248 19 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 19 I C 1.843 177.706 176.117 -0.423 0.000 1.107 19 I CA 1.726 62.949 61.300 -0.128 0.000 1.373 19 I CB 0.178 38.150 38.000 -0.046 0.000 1.055 19 I HN 0.732 nan 8.210 nan 0.000 0.418 20 E N 0.249 120.052 120.200 -0.661 0.000 2.153 20 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 20 E C 1.259 177.598 176.600 -0.435 0.000 0.988 20 E CA 1.585 57.358 56.400 -1.044 0.000 0.811 20 E CB -0.583 28.721 29.700 -0.660 0.000 0.746 20 E HN 0.554 nan 8.360 nan 0.000 0.466 21 D N 1.062 121.330 120.400 -0.219 0.000 2.162 21 D HA -0.044 4.596 4.640 -0.000 0.000 0.203 21 D C 2.254 178.502 176.300 -0.087 0.000 0.967 21 D CA 0.848 54.788 54.000 -0.100 0.000 0.840 21 D CB 0.009 40.798 40.800 -0.018 0.000 0.972 21 D HN 0.104 nan 8.370 nan 0.000 0.482 22 V N 0.820 120.686 119.914 -0.080 0.000 2.343 22 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 22 V C 2.633 178.729 176.094 0.002 0.000 1.051 22 V CA 1.035 63.312 62.300 -0.040 0.000 1.036 22 V CB -0.410 31.411 31.823 -0.002 0.000 0.654 22 V HN 0.047 nan 8.190 nan 0.000 0.451 23 V N 0.058 119.975 119.914 0.006 0.000 2.323 23 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 23 V C 2.258 178.323 176.094 -0.047 0.000 1.041 23 V CA 2.002 64.357 62.300 0.092 0.000 1.025 23 V CB -0.697 31.251 31.823 0.209 0.000 0.656 23 V HN 0.513 nan 8.190 nan 0.000 0.451 24 D N 0.848 121.212 120.400 -0.061 0.000 2.221 24 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 24 D C 1.947 178.174 176.300 -0.121 0.000 0.982 24 D CA 1.672 55.642 54.000 -0.051 0.000 0.857 24 D CB -0.234 40.548 40.800 -0.030 0.000 0.934 24 D HN 0.527 nan 8.370 nan 0.000 0.475 25 G N -0.681 108.015 108.800 -0.172 0.000 3.159 25 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.232 25 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.232 25 G C 0.247 174.916 174.900 -0.385 0.000 1.116 25 G CA -0.406 44.567 45.100 -0.212 0.000 0.767 25 G HN -0.067 nan 8.290 nan 0.000 0.547 26 R N 0.329 120.458 120.500 -0.618 0.000 3.322 26 R HA -0.143 4.197 4.340 -0.000 0.000 0.253 26 R C -0.367 175.295 176.300 -1.065 0.000 0.987 26 R CA 0.702 55.959 56.100 -1.406 0.000 0.666 26 R CB -2.054 27.518 30.300 -1.213 0.000 1.072 26 R HN 0.512 nan 8.270 nan 0.000 0.447 27 K N 1.862 121.988 120.400 -0.456 0.000 2.349 27 K HA 0.117 4.437 4.320 -0.000 0.000 0.288 27 K C -1.479 175.236 176.600 0.191 0.000 1.058 27 K CA -1.255 54.958 56.287 -0.124 0.000 0.953 27 K CB 0.791 33.224 32.500 -0.110 0.000 0.997 27 K HN 0.007 nan 8.250 nan 0.000 0.477 28 P HA 0.023 nan 4.420 nan 0.000 0.220 28 P C -0.032 177.285 177.300 0.028 0.000 1.778 28 P CA -0.131 63.111 63.100 0.237 0.000 0.912 28 P CB -0.584 31.213 31.700 0.162 0.000 1.861 29 I N -1.846 118.716 120.570 -0.013 0.000 3.269 29 I HA 0.283 4.453 4.170 -0.000 0.000 0.287 29 I C -0.037 175.996 176.117 -0.140 0.000 1.152 29 I CA -0.395 60.865 61.300 -0.066 0.000 1.263 29 I CB 0.150 38.022 38.000 -0.213 0.000 1.439 29 I HN -0.020 nan 8.210 nan 0.000 0.637 30 H N 0.722 119.766 119.070 -0.044 0.000 2.616 30 H HA 0.736 5.292 4.556 -0.000 0.000 0.353 30 H C -0.366 174.939 175.328 -0.038 0.000 1.170 30 H CA -0.359 55.664 56.048 -0.042 0.000 1.212 30 H CB 1.931 31.669 29.762 -0.041 0.000 1.653 30 H HN 0.631 nan 8.280 nan 0.000 0.537 31 V N -0.776 119.197 119.914 0.099 0.000 3.141 31 V HA 0.567 4.687 4.120 -0.000 0.000 0.312 31 V C -0.723 175.448 176.094 0.128 0.000 1.157 31 V CA -1.064 61.293 62.300 0.096 0.000 1.041 31 V CB 1.883 33.748 31.823 0.071 0.000 1.071 31 V HN 0.468 nan 8.190 nan 0.000 0.441 32 V N 2.371 122.394 119.914 0.181 0.000 2.389 32 V HA 0.705 4.825 4.120 -0.000 0.000 0.264 32 V C 0.754 176.947 176.094 0.165 0.000 1.049 32 V CA 0.597 63.017 62.300 0.200 0.000 0.932 32 V CB 0.218 32.239 31.823 0.329 0.000 1.011 32 V HN 1.306 nan 8.190 nan 0.000 0.475 33 A N 4.684 127.590 122.820 0.143 0.000 2.325 33 A HA 0.930 5.250 4.320 -0.000 0.000 0.333 33 A C 0.088 177.772 177.584 0.167 0.000 1.155 33 A CA -0.419 51.704 52.037 0.143 0.000 0.814 33 A CB 1.422 20.490 19.000 0.113 0.000 1.206 33 A HN 1.117 nan 8.150 nan 0.000 0.482 34 A N 0.894 123.821 122.820 0.178 0.000 2.304 34 A HA 0.732 5.052 4.320 -0.000 0.000 0.323 34 A C 0.434 178.144 177.584 0.210 0.000 1.195 34 A CA 0.128 52.276 52.037 0.184 0.000 0.826 34 A CB 0.475 19.572 19.000 0.161 0.000 1.184 34 A HN 2.010 nan 8.150 nan 0.000 0.496 35 A N 1.591 124.550 122.820 0.232 0.000 2.257 35 A HA 0.479 4.799 4.320 -0.000 0.000 0.289 35 A C 1.440 179.122 177.584 0.164 0.000 1.095 35 A CA -0.108 52.042 52.037 0.188 0.000 0.836 35 A CB 0.316 19.429 19.000 0.189 0.000 1.111 35 A HN 0.957 nan 8.150 nan 0.000 0.497 36 K N -0.146 120.338 120.400 0.139 0.000 2.113 36 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 36 K C 0.742 177.409 176.600 0.111 0.000 1.047 36 K CA 2.196 58.564 56.287 0.135 0.000 0.928 36 K CB -0.206 32.360 32.500 0.109 0.000 0.716 36 K HN 0.842 nan 8.250 nan 0.000 0.446 37 D N -1.674 118.788 120.400 0.104 0.000 2.340 37 D HA 0.032 4.672 4.640 -0.000 0.000 0.220 37 D C 1.077 177.430 176.300 0.089 0.000 1.039 37 D CA 0.858 54.911 54.000 0.089 0.000 0.866 37 D CB 0.172 41.021 40.800 0.082 0.000 0.913 37 D HN 0.416 nan 8.370 nan 0.000 0.523 38 G N 0.119 108.979 108.800 0.099 0.000 2.175 38 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 38 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 38 G C 0.491 175.430 174.900 0.065 0.000 0.982 38 G CA 0.416 45.562 45.100 0.077 0.000 0.641 38 G HN 0.766 nan 8.290 nan 0.000 0.527 39 T N -0.253 114.357 114.554 0.094 0.000 2.904 39 T HA 0.685 5.035 4.350 -0.000 0.000 0.290 39 T C 0.432 175.117 174.700 -0.024 0.000 1.018 39 T CA -0.572 61.546 62.100 0.031 0.000 1.075 39 T CB 1.977 70.903 68.868 0.098 0.000 0.986 39 T HN 0.538 nan 8.240 nan 0.000 0.523 40 L N 2.751 123.839 121.223 -0.225 0.000 2.322 40 L HA 0.544 4.884 4.340 -0.000 0.000 0.279 40 L C 0.254 176.777 176.870 -0.578 0.000 1.036 40 L CA -1.007 53.709 54.840 -0.206 0.000 0.807 40 L CB 0.994 43.005 42.059 -0.080 0.000 1.226 40 L HN 0.698 nan 8.230 nan 0.000 0.433 41 H N 1.269 120.357 119.070 0.031 0.000 2.894 41 H HA 0.413 4.969 4.556 0.000 0.000 0.367 41 H C -0.747 174.601 175.328 0.033 0.000 1.144 41 H CA -0.829 55.230 56.048 0.018 0.000 1.180 41 H CB 2.210 31.986 29.762 0.022 0.000 1.758 41 H HN 0.701 nan 8.280 nan 0.000 0.541 42 A N 3.555 126.446 122.820 0.119 0.000 2.404 42 A HA 0.437 4.757 4.320 -0.000 0.000 0.273 42 A C 0.178 177.869 177.584 0.178 0.000 1.144 42 A CA -0.296 51.807 52.037 0.109 0.000 0.806 42 A CB 0.032 19.039 19.000 0.012 0.000 1.080 42 A HN 0.445 nan 8.150 nan 0.000 0.509 43 R N 2.757 123.365 120.500 0.180 0.000 2.686 43 R HA 0.540 4.880 4.340 -0.000 0.000 0.283 43 R C -3.140 173.156 176.300 -0.006 0.000 0.978 43 R CA -2.123 54.047 56.100 0.116 0.000 0.897 43 R CB 2.228 32.543 30.300 0.026 0.000 1.192 43 R HN 0.539 nan 8.270 nan 0.000 0.457 44 P HA 0.161 nan 4.420 nan 0.000 0.278 44 P C -0.212 176.888 177.300 -0.332 0.000 1.238 44 P CA -0.408 62.390 63.100 -0.502 0.000 0.794 44 P CB 1.059 32.435 31.700 -0.540 0.000 0.955 45 V N 3.618 123.323 119.914 -0.349 0.000 2.488 45 V HA 0.032 4.152 4.120 -0.000 0.000 0.277 45 V C 1.649 177.385 176.094 -0.597 0.000 1.046 45 V CA 0.236 62.273 62.300 -0.439 0.000 0.986 45 V CB 1.067 32.634 31.823 -0.427 0.000 0.989 45 V HN 0.520 nan 8.190 nan 0.000 0.475 46 V N 1.296 120.815 119.914 -0.658 0.000 3.604 46 V HA 0.444 4.564 4.120 -0.000 0.000 0.277 46 V C 0.509 176.118 176.094 -0.809 0.000 1.399 46 V CA 0.184 62.125 62.300 -0.598 0.000 1.034 46 V CB 0.500 32.143 31.823 -0.300 0.000 0.824 46 V HN 0.651 nan 8.190 nan 0.000 0.439 47 S N 0.225 115.320 115.700 -1.009 0.000 2.546 47 S HA 0.707 5.177 4.470 -0.000 0.000 0.274 47 S C -1.653 172.355 174.600 -0.987 0.000 1.121 47 S CA -0.513 57.205 58.200 -0.803 0.000 0.887 47 S CB 1.752 64.764 63.200 -0.314 0.000 1.094 47 S HN 0.478 nan 8.310 nan 0.000 0.474 48 W N 2.033 123.017 121.300 -0.527 0.000 2.739 48 W HA 0.571 5.231 4.660 0.000 0.000 0.331 48 W C -1.813 174.353 176.519 -0.588 0.000 1.049 48 W CA -0.714 56.420 57.345 -0.352 0.000 1.234 48 W CB 1.293 30.638 29.460 -0.191 0.000 1.404 48 W HN 0.506 nan 8.180 nan 0.000 0.477 49 F N 1.754 121.874 119.950 0.283 0.000 2.536 49 F HA 0.136 4.663 4.527 -0.000 0.000 0.322 49 F C 0.206 176.154 175.800 0.246 0.000 1.144 49 F CA -0.808 57.320 58.000 0.213 0.000 0.924 49 F CB 1.409 40.489 39.000 0.134 0.000 1.181 49 F HN 0.064 nan 8.300 nan 0.000 0.438 50 D N 3.361 123.964 120.400 0.338 0.000 2.428 50 D HA 0.111 4.751 4.640 -0.000 0.000 0.221 50 D C 0.310 176.629 176.300 0.031 0.000 1.123 50 D CA -0.055 54.049 54.000 0.173 0.000 0.869 50 D CB 1.065 41.963 40.800 0.163 0.000 1.032 50 D HN 0.488 nan 8.370 nan 0.000 0.506 51 Q N 2.465 122.203 119.800 -0.103 0.000 2.365 51 Q HA 0.230 4.570 4.340 -0.000 0.000 0.203 51 Q C 1.138 177.058 176.000 -0.134 0.000 0.929 51 Q CA 0.080 55.838 55.803 -0.074 0.000 0.948 51 Q CB 0.293 29.005 28.738 -0.044 0.000 1.043 51 Q HN 0.779 nan 8.270 nan 0.000 0.505 52 G N 0.866 109.538 108.800 -0.213 0.000 2.796 52 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.226 52 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.226 52 G C -0.402 174.395 174.900 -0.172 0.000 1.381 52 G CA -0.329 44.673 45.100 -0.162 0.000 0.867 52 G HN 0.180 nan 8.290 nan 0.000 0.552 53 T N 2.071 116.563 114.554 -0.104 0.000 2.794 53 T HA 0.598 4.948 4.350 -0.000 0.000 0.296 53 T C 0.758 175.428 174.700 -0.050 0.000 0.949 53 T CA 0.335 62.389 62.100 -0.076 0.000 1.101 53 T CB 0.533 69.372 68.868 -0.048 0.000 0.905 53 T HN 0.689 nan 8.240 nan 0.000 0.516 54 R N 1.614 122.090 120.500 -0.039 0.000 2.831 54 R HA 0.403 4.743 4.340 -0.000 0.000 0.266 54 R C -1.335 174.970 176.300 0.009 0.000 1.051 54 R CA -1.161 54.932 56.100 -0.012 0.000 0.943 54 R CB 1.212 31.509 30.300 -0.006 0.000 1.228 54 R HN 0.463 nan 8.270 nan 0.000 0.467 55 D N 1.748 122.164 120.400 0.026 0.000 2.304 55 D HA 0.306 4.946 4.640 -0.000 0.000 0.250 55 D C -0.286 176.063 176.300 0.082 0.000 1.107 55 D CA -0.027 54.001 54.000 0.047 0.000 0.885 55 D CB 1.687 42.516 40.800 0.047 0.000 1.192 55 D HN 0.278 nan 8.370 nan 0.000 0.436 56 V N -0.593 119.395 119.914 0.123 0.000 2.962 56 V HA 0.725 4.845 4.120 -0.000 0.000 0.313 56 V C -0.089 176.188 176.094 0.304 0.000 1.099 56 V CA -1.052 61.370 62.300 0.204 0.000 0.971 56 V CB 1.821 33.793 31.823 0.248 0.000 1.028 56 V HN 0.499 nan 8.190 nan 0.000 0.430 57 I N 0.099 120.836 120.570 0.279 0.000 2.910 57 I HA 1.029 5.199 4.170 -0.000 0.000 0.310 57 I C 0.232 176.344 176.117 -0.009 0.000 1.043 57 I CA -0.843 60.579 61.300 0.203 0.000 1.053 57 I CB 2.222 40.266 38.000 0.074 0.000 1.242 57 I HN 0.900 nan 8.210 nan 0.000 0.452 58 G N 3.812 112.313 108.800 -0.500 0.000 2.461 58 G HA2 0.662 4.622 3.960 -0.000 0.000 0.323 58 G HA3 0.662 4.622 3.960 -0.000 0.000 0.323 58 G C -1.106 173.420 174.900 -0.624 0.000 1.229 58 G CA -0.759 43.614 45.100 -1.212 0.000 0.941 58 G HN 0.577 nan 8.290 nan 0.000 0.477 59 L N 2.442 123.363 121.223 -0.504 0.000 2.295 59 L HA 0.455 4.795 4.340 -0.000 0.000 0.281 59 L C 0.609 177.323 176.870 -0.259 0.000 1.018 59 L CA -0.762 53.912 54.840 -0.278 0.000 0.841 59 L CB 1.520 43.481 42.059 -0.162 0.000 1.218 59 L HN 0.451 nan 8.230 nan 0.000 0.424 60 R N 4.159 124.531 120.500 -0.213 0.000 2.248 60 R HA 0.387 4.727 4.340 -0.000 0.000 0.328 60 R C -0.540 175.700 176.300 -0.100 0.000 1.067 60 R CA -0.538 55.473 56.100 -0.149 0.000 0.924 60 R CB 0.562 30.795 30.300 -0.111 0.000 1.013 60 R HN 0.433 nan 8.270 nan 0.000 0.454 61 I N 3.217 123.737 120.570 -0.085 0.000 2.488 61 I HA 0.227 4.397 4.170 -0.000 0.000 0.299 61 I C 0.664 176.750 176.117 -0.051 0.000 0.984 61 I CA -0.937 60.325 61.300 -0.064 0.000 1.250 61 I CB 1.222 39.185 38.000 -0.061 0.000 1.389 61 I HN 0.674 nan 8.210 nan 0.000 0.488 62 A N 3.725 126.519 122.820 -0.043 0.000 2.545 62 A HA 0.459 4.779 4.320 -0.000 0.000 0.253 62 A C 1.106 178.667 177.584 -0.039 0.000 1.074 62 A CA 0.856 52.872 52.037 -0.036 0.000 0.760 62 A CB -0.468 18.515 19.000 -0.029 0.000 1.005 62 A HN 1.310 nan 8.150 nan 0.000 0.506 63 G N 0.888 109.666 108.800 -0.036 0.000 2.480 63 G HA2 0.282 4.242 3.960 -0.000 0.000 0.193 63 G HA3 0.282 4.242 3.960 -0.000 0.000 0.193 63 G C 1.327 176.204 174.900 -0.038 0.000 1.004 63 G CA 0.847 45.923 45.100 -0.040 0.000 0.696 63 G HN 2.591 nan 8.290 nan 0.000 0.478 64 G N -0.458 108.321 108.800 -0.035 0.000 2.380 64 G HA2 0.342 4.302 3.960 -0.000 0.000 0.197 64 G HA3 0.342 4.302 3.960 -0.000 0.000 0.197 64 G C 0.827 175.711 174.900 -0.026 0.000 1.001 64 G CA 1.138 46.221 45.100 -0.027 0.000 0.668 64 G HN 2.144 nan 8.290 nan 0.000 0.483 65 A N 0.508 123.306 122.820 -0.037 0.000 2.462 65 A HA 0.673 4.993 4.320 -0.000 0.000 0.243 65 A C 0.156 177.708 177.584 -0.053 0.000 1.076 65 A CA 0.427 52.444 52.037 -0.034 0.000 0.773 65 A CB 0.118 19.094 19.000 -0.041 0.000 1.010 65 A HN 0.795 nan 8.150 nan 0.000 0.493 66 I N 3.080 123.622 120.570 -0.046 0.000 2.466 66 I HA 0.169 4.339 4.170 -0.000 0.000 0.279 66 I C -0.806 175.200 176.117 -0.184 0.000 1.033 66 I CA -0.555 60.654 61.300 -0.151 0.000 1.123 66 I CB 1.474 39.412 38.000 -0.103 0.000 1.237 66 I HN 0.564 nan 8.210 nan 0.000 0.460 67 L N 7.063 128.148 121.223 -0.230 0.000 2.281 67 L HA 0.361 4.701 4.340 -0.000 0.000 0.285 67 L C -1.350 175.370 176.870 -0.250 0.000 1.074 67 L CA 0.195 54.954 54.840 -0.135 0.000 0.817 67 L CB 0.249 42.267 42.059 -0.068 0.000 1.168 67 L HN 0.380 nan 8.230 nan 0.000 0.434 68 W N 5.956 127.265 121.300 0.015 0.000 2.329 68 W HA 0.747 5.407 4.660 -0.000 0.000 0.312 68 W C -0.093 176.427 176.519 0.002 0.000 1.054 68 W CA -0.263 57.093 57.345 0.018 0.000 1.245 68 W CB 1.551 31.026 29.460 0.027 0.000 1.255 68 W HN 0.794 nan 8.180 nan 0.000 0.436 69 A N 1.487 124.432 122.820 0.209 0.000 2.609 69 A HA 0.744 5.064 4.320 -0.000 0.000 0.291 69 A C -0.095 177.579 177.584 0.150 0.000 1.096 69 A CA -0.846 51.258 52.037 0.112 0.000 0.684 69 A CB 0.614 19.608 19.000 -0.010 0.000 1.282 69 A HN 0.430 nan 8.150 nan 0.000 0.412 70 T N -0.639 114.003 114.554 0.147 0.000 2.900 70 T HA 0.361 4.711 4.350 -0.000 0.000 0.307 70 T C -1.881 172.902 174.700 0.138 0.000 1.065 70 T CA -0.567 61.615 62.100 0.137 0.000 1.105 70 T CB 0.370 69.312 68.868 0.123 0.000 0.979 70 T HN 0.260 nan 8.240 nan 0.000 0.544 71 P HA -0.104 nan 4.420 nan 0.000 0.217 71 P C 0.969 178.316 177.300 0.079 0.000 1.148 71 P CA 1.176 64.326 63.100 0.082 0.000 0.828 71 P CB -0.065 31.671 31.700 0.060 0.000 0.783 72 D N -3.384 117.059 120.400 0.071 0.000 2.340 72 D HA -0.074 4.566 4.640 -0.000 0.000 0.220 72 D C 0.415 176.731 176.300 0.027 0.000 1.039 72 D CA -0.031 53.989 54.000 0.034 0.000 0.866 72 D CB -1.441 39.359 40.800 -0.000 0.000 0.913 72 D HN 0.221 nan 8.370 nan 0.000 0.523 73 H N 1.012 120.101 119.070 0.033 0.000 2.886 73 H HA 0.217 4.773 4.556 0.000 0.000 0.329 73 H C -0.132 175.241 175.328 0.075 0.000 1.044 73 H CA 0.100 56.178 56.048 0.049 0.000 1.456 73 H CB 0.590 30.405 29.762 0.089 0.000 1.464 73 H HN -0.172 nan 8.280 nan 0.000 0.573 74 K N 3.744 124.034 120.400 -0.182 0.000 2.205 74 K HA 0.345 4.665 4.320 -0.000 0.000 0.279 74 K C -0.969 175.900 176.600 0.448 0.000 1.027 74 K CA -0.597 55.752 56.287 0.104 0.000 0.932 74 K CB 1.409 33.841 32.500 -0.114 0.000 1.032 74 K HN 0.247 nan 8.250 nan 0.000 0.466 75 V N 3.695 123.891 119.914 0.470 0.000 2.680 75 V HA 0.238 4.358 4.120 -0.000 0.000 0.309 75 V C -0.707 175.534 176.094 0.245 0.000 1.052 75 V CA -1.130 61.414 62.300 0.406 0.000 0.908 75 V CB 1.724 33.679 31.823 0.220 0.000 1.001 75 V HN 0.550 nan 8.190 nan 0.000 0.431 76 L N 4.965 126.166 121.223 -0.037 0.000 2.361 76 L HA 0.607 4.947 4.340 -0.000 0.000 0.278 76 L C 0.503 177.277 176.870 -0.160 0.000 1.113 76 L CA 1.034 55.565 54.840 -0.514 0.000 0.849 76 L CB 0.882 42.552 42.059 -0.649 0.000 1.155 76 L HN 1.032 nan 8.230 nan 0.000 0.452 77 T N 0.200 114.665 114.554 -0.147 0.000 2.773 77 T HA 0.372 4.722 4.350 -0.000 0.000 0.278 77 T C 0.788 175.407 174.700 -0.135 0.000 1.011 77 T CA -0.038 62.029 62.100 -0.055 0.000 1.014 77 T CB 0.895 69.704 68.868 -0.099 0.000 1.293 77 T HN 0.693 nan 8.240 nan 0.000 0.554 78 E N -0.221 119.763 120.200 -0.359 0.000 2.265 78 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 78 E C 0.536 176.991 176.600 -0.242 0.000 0.996 78 E CA 1.172 57.180 56.400 -0.654 0.000 0.832 78 E CB -0.505 28.742 29.700 -0.755 0.000 0.756 78 E HN 0.835 nan 8.360 nan 0.000 0.491 79 Y N 0.854 121.051 120.300 -0.172 0.000 2.681 79 Y HA 0.360 4.910 4.550 0.000 0.000 0.267 79 Y C 1.059 176.904 175.900 -0.093 0.000 1.166 79 Y CA -0.627 57.404 58.100 -0.115 0.000 1.209 79 Y CB 1.127 39.544 38.460 -0.071 0.000 1.161 79 Y HN 0.250 nan 8.280 nan 0.000 0.534 80 G N 0.337 109.126 108.800 -0.017 0.000 2.512 80 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.210 80 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.210 80 G C -1.108 173.699 174.900 -0.154 0.000 1.295 80 G CA -1.044 43.988 45.100 -0.114 0.000 0.934 80 G HN 0.304 nan 8.290 nan 0.000 0.554 81 W N 1.693 123.048 121.300 0.090 0.000 2.303 81 W HA 0.684 5.344 4.660 -0.000 0.000 0.318 81 W C 0.908 177.458 176.519 0.051 0.000 1.362 81 W CA -0.223 57.168 57.345 0.078 0.000 1.234 81 W CB 0.708 30.211 29.460 0.072 0.000 1.248 81 W HN 0.446 nan 8.180 nan 0.000 0.546 82 R N 2.206 122.869 120.500 0.271 0.000 2.771 82 R HA 0.648 4.988 4.340 -0.000 0.000 0.274 82 R C -0.587 175.804 176.300 0.151 0.000 0.987 82 R CA -1.427 54.773 56.100 0.167 0.000 0.908 82 R CB 1.111 31.480 30.300 0.115 0.000 1.213 82 R HN 0.507 nan 8.270 nan 0.000 0.468 83 A N 1.050 123.928 122.820 0.097 0.000 2.440 83 A HA 0.461 4.781 4.320 -0.000 0.000 0.251 83 A C 1.298 178.934 177.584 0.088 0.000 1.089 83 A CA 0.418 52.502 52.037 0.079 0.000 0.779 83 A CB 0.415 19.441 19.000 0.044 0.000 1.022 83 A HN 0.849 nan 8.150 nan 0.000 0.492 84 A N 2.857 125.742 122.820 0.110 0.000 1.948 84 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 84 A C 2.143 179.760 177.584 0.055 0.000 1.177 84 A CA 2.364 54.456 52.037 0.091 0.000 0.636 84 A CB -1.086 17.982 19.000 0.114 0.000 0.815 84 A HN 1.468 nan 8.150 nan 0.000 0.449 85 G N -0.987 107.847 108.800 0.057 0.000 2.509 85 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.218 85 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.218 85 G C 1.258 176.178 174.900 0.033 0.000 1.124 85 G CA 0.812 45.937 45.100 0.042 0.000 0.776 85 G HN 0.707 nan 8.290 nan 0.000 0.547 86 E N -0.507 119.716 120.200 0.039 0.000 2.385 86 E HA 0.175 4.525 4.350 -0.000 0.000 0.194 86 E C 0.512 177.131 176.600 0.032 0.000 1.013 86 E CA -0.319 56.103 56.400 0.036 0.000 0.866 86 E CB 0.228 29.955 29.700 0.046 0.000 0.832 86 E HN 0.339 nan 8.360 nan 0.000 0.500 87 L N 1.155 122.393 121.223 0.026 0.000 2.395 87 L HA 0.391 4.731 4.340 -0.000 0.000 0.269 87 L C 0.269 177.137 176.870 -0.002 0.000 1.133 87 L CA -0.253 54.593 54.840 0.010 0.000 0.812 87 L CB 0.678 42.739 42.059 0.003 0.000 1.125 87 L HN -0.098 nan 8.230 nan 0.000 0.452 88 R N 0.443 120.937 120.500 -0.010 0.000 2.831 88 R HA 0.367 4.707 4.340 -0.000 0.000 0.266 88 R C -1.120 175.166 176.300 -0.023 0.000 1.051 88 R CA -0.889 55.203 56.100 -0.013 0.000 0.943 88 R CB 1.434 31.733 30.300 -0.002 0.000 1.228 88 R HN 0.388 nan 8.270 nan 0.000 0.467 89 K N 0.457 120.843 120.400 -0.023 0.000 2.524 89 K HA 0.136 4.456 4.320 -0.000 0.000 0.279 89 K C 0.511 177.097 176.600 -0.024 0.000 0.993 89 K CA 1.462 57.734 56.287 -0.026 0.000 1.030 89 K CB 0.339 32.827 32.500 -0.020 0.000 0.891 89 K HN 0.827 nan 8.250 nan 0.000 0.488 90 G N 2.524 111.306 108.800 -0.030 0.000 2.308 90 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.221 90 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.221 90 G C -0.131 174.737 174.900 -0.054 0.000 1.032 90 G CA -0.244 44.837 45.100 -0.032 0.000 0.623 90 G HN 0.653 nan 8.290 nan 0.000 0.506 91 D N 1.374 121.736 120.400 -0.063 0.000 2.382 91 D HA 0.470 5.110 4.640 -0.000 0.000 0.240 91 D C 0.847 177.083 176.300 -0.106 0.000 1.146 91 D CA 0.330 54.262 54.000 -0.112 0.000 0.897 91 D CB 0.549 41.292 40.800 -0.094 0.000 1.197 91 D HN 0.425 nan 8.370 nan 0.000 0.432 92 R N 0.409 120.817 120.500 -0.152 0.000 2.514 92 R HA 0.489 4.829 4.340 -0.000 0.000 0.301 92 R C -0.367 175.932 176.300 -0.002 0.000 0.962 92 R CA -0.942 55.120 56.100 -0.062 0.000 0.882 92 R CB 1.812 32.088 30.300 -0.039 0.000 1.143 92 R HN 0.263 nan 8.270 nan 0.000 0.452 93 V N -0.546 119.393 119.914 0.042 0.000 2.850 93 V HA 0.835 4.955 4.120 -0.000 0.000 0.315 93 V C 0.128 176.245 176.094 0.038 0.000 1.064 93 V CA -1.122 61.209 62.300 0.052 0.000 0.979 93 V CB 1.714 33.537 31.823 0.001 0.000 1.039 93 V HN 0.841 nan 8.190 nan 0.000 0.452 94 A N 2.849 125.641 122.820 -0.047 0.000 2.363 94 A HA 0.669 4.989 4.320 -0.000 0.000 0.270 94 A C -0.036 177.407 177.584 -0.234 0.000 1.121 94 A CA -0.374 51.445 52.037 -0.364 0.000 0.800 94 A CB 0.217 19.028 19.000 -0.315 0.000 1.052 94 A HN 0.948 nan 8.150 nan 0.000 0.493 95 Q N 2.129 121.759 119.800 -0.283 0.000 2.359 95 Q HA 0.429 4.769 4.340 -0.000 0.000 0.274 95 Q C -2.773 173.132 176.000 -0.158 0.000 1.074 95 Q CA -2.091 53.613 55.803 -0.166 0.000 0.810 95 Q CB 3.144 31.799 28.738 -0.139 0.000 1.342 95 Q HN 0.576 nan 8.270 nan 0.000 0.427 96 P HA 0.107 nan 4.420 nan 0.000 0.275 96 P C -0.752 176.500 177.300 -0.080 0.000 1.227 96 P CA -0.082 62.995 63.100 -0.037 0.000 0.781 96 P CB 0.985 32.720 31.700 0.058 0.000 0.906 97 R N 1.885 122.374 120.500 -0.018 0.000 2.679 97 R HA 0.214 4.554 4.340 -0.000 0.000 0.269 97 R C 0.788 177.080 176.300 -0.014 0.000 1.076 97 R CA -0.513 55.573 56.100 -0.023 0.000 1.160 97 R CB 0.326 30.630 30.300 0.008 0.000 1.054 97 R HN 0.448 nan 8.270 nan 0.000 0.507 98 R N 1.462 121.937 120.500 -0.042 0.000 2.523 98 R HA -0.119 4.221 4.340 -0.000 0.000 0.281 98 R C 0.589 176.969 176.300 0.134 0.000 0.969 98 R CA 0.058 56.126 56.100 -0.053 0.000 1.093 98 R CB 0.103 30.407 30.300 0.008 0.000 0.917 98 R HN 0.493 nan 8.270 nan 0.000 0.408 99 F N 1.662 121.595 119.950 -0.030 0.000 2.365 99 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 99 F C 1.773 177.591 175.800 0.029 0.000 1.090 99 F CA 1.091 59.082 58.000 -0.015 0.000 1.408 99 F CB -0.505 38.468 39.000 -0.044 0.000 1.060 99 F HN 0.573 nan 8.300 nan 0.000 0.534 100 D N -1.528 119.023 120.400 0.251 0.000 2.349 100 D HA 0.140 4.780 4.640 -0.000 0.000 0.224 100 D C 1.987 178.472 176.300 0.309 0.000 1.029 100 D CA 0.828 54.995 54.000 0.278 0.000 0.879 100 D CB -0.468 40.496 40.800 0.274 0.000 0.906 100 D HN 0.300 nan 8.370 nan 0.000 0.528 101 G N -0.816 108.090 108.800 0.177 0.000 2.212 101 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.266 101 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.266 101 G C 0.092 174.939 174.900 -0.088 0.000 0.978 101 G CA 0.392 45.498 45.100 0.009 0.000 0.632 101 G HN 0.331 nan 8.290 nan 0.000 0.537 403 E N 0.562 120.762 120.200 0.001 0.000 2.460 403 E HA 0.242 4.592 4.350 -0.000 0.000 0.200 403 E C 0.154 176.749 176.600 -0.008 0.000 1.011 403 E CA 0.232 56.636 56.400 0.008 0.000 0.912 403 E CB 1.181 30.882 29.700 0.001 0.000 0.953 403 E HN 0.063 nan 8.360 nan 0.000 0.494 404 L N 1.291 122.480 121.223 -0.055 0.000 2.341 404 L HA 0.569 4.909 4.340 -0.000 0.000 0.267 404 L C -0.207 176.529 176.870 -0.224 0.000 1.009 404 L CA -1.104 53.641 54.840 -0.159 0.000 0.819 404 L CB 1.798 43.719 42.059 -0.230 0.000 1.323 404 L HN -0.044 nan 8.230 nan 0.000 0.425 405 R N 0.288 120.586 120.500 -0.336 0.000 2.808 405 R HA 0.590 4.930 4.340 -0.000 0.000 0.272 405 R C -1.965 174.026 176.300 -0.515 0.000 0.995 405 R CA -0.886 55.044 56.100 -0.284 0.000 0.917 405 R CB 1.368 31.592 30.300 -0.126 0.000 1.217 405 R HN 0.292 nan 8.270 nan 0.000 0.471 406 Y N 0.415 120.686 120.300 -0.049 0.000 2.331 406 Y HA 0.422 4.972 4.550 -0.000 0.000 0.338 406 Y C -0.329 175.533 175.900 -0.064 0.000 0.992 406 Y CA -0.395 57.664 58.100 -0.067 0.000 1.121 406 Y CB 2.561 40.971 38.460 -0.083 0.000 1.184 406 Y HN 0.582 nan 8.280 nan 0.000 0.469 407 S N 2.241 117.955 115.700 0.024 0.000 2.482 407 S HA 0.518 4.988 4.470 -0.000 0.000 0.303 407 S C -0.544 174.052 174.600 -0.007 0.000 1.091 407 S CA -0.885 57.312 58.200 -0.005 0.000 1.057 407 S CB 1.435 64.611 63.200 -0.040 0.000 1.031 407 S HN 0.347 nan 8.310 nan 0.000 0.485 408 V N 3.542 123.447 119.914 -0.016 0.000 2.740 408 V HA 0.154 4.274 4.120 -0.000 0.000 0.303 408 V C 0.318 176.390 176.094 -0.036 0.000 1.054 408 V CA -0.188 62.095 62.300 -0.028 0.000 1.106 408 V CB 0.234 32.041 31.823 -0.026 0.000 0.957 408 V HN 0.738 nan 8.190 nan 0.000 0.486 409 I N 4.595 125.140 120.570 -0.043 0.000 2.436 409 I HA 0.155 4.325 4.170 -0.000 0.000 0.289 409 I C 1.438 177.527 176.117 -0.046 0.000 1.083 409 I CA -0.120 61.150 61.300 -0.050 0.000 1.372 409 I CB 0.787 38.756 38.000 -0.053 0.000 1.408 409 I HN 0.623 nan 8.210 nan 0.000 0.516 410 R N 5.857 126.328 120.500 -0.049 0.000 2.066 410 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 410 R C -0.022 176.254 176.300 -0.041 0.000 1.131 410 R CA 1.485 57.561 56.100 -0.040 0.000 0.955 410 R CB 0.159 30.434 30.300 -0.040 0.000 0.851 410 R HN 0.810 nan 8.270 nan 0.000 0.432 411 E N -2.423 117.744 120.200 -0.056 0.000 2.396 411 E HA 0.290 4.640 4.350 -0.000 0.000 0.280 411 E C -1.586 174.965 176.600 -0.082 0.000 1.065 411 E CA -0.980 55.388 56.400 -0.054 0.000 0.831 411 E CB 1.398 31.074 29.700 -0.041 0.000 1.272 411 E HN -0.148 nan 8.360 nan 0.000 0.443 412 V N 2.576 122.450 119.914 -0.068 0.000 2.370 412 V HA 0.277 4.397 4.120 -0.000 0.000 0.279 412 V C -0.205 175.844 176.094 -0.075 0.000 1.029 412 V CA -0.829 61.419 62.300 -0.086 0.000 0.870 412 V CB 1.034 32.827 31.823 -0.050 0.000 0.984 412 V HN 0.552 nan 8.190 nan 0.000 0.451 413 L N 6.703 127.846 121.223 -0.134 0.000 2.350 413 L HA 0.485 4.825 4.340 -0.000 0.000 0.275 413 L C -2.061 174.833 176.870 0.041 0.000 1.099 413 L CA -1.762 53.044 54.840 -0.056 0.000 0.808 413 L CB 0.835 42.811 42.059 -0.138 0.000 1.149 413 L HN 0.396 nan 8.230 nan 0.000 0.442 414 P HA 0.021 nan 4.420 nan 0.000 0.269 414 P C -0.276 177.136 177.300 0.186 0.000 1.217 414 P CA -0.022 63.149 63.100 0.118 0.000 0.783 414 P CB 0.299 32.059 31.700 0.101 0.000 0.898 415 T N 3.972 118.608 114.554 0.138 0.000 2.934 415 T HA 0.156 4.506 4.350 -0.000 0.000 0.306 415 T C 0.345 175.125 174.700 0.133 0.000 1.042 415 T CA 0.216 62.403 62.100 0.146 0.000 1.145 415 T CB -0.150 68.772 68.868 0.091 0.000 0.982 415 T HN 0.229 nan 8.240 nan 0.000 0.544 416 R N 1.558 122.136 120.500 0.131 0.000 2.771 416 R HA 0.416 4.756 4.340 -0.000 0.000 0.274 416 R C -0.386 175.914 176.300 0.001 0.000 0.987 416 R CA -0.974 55.143 56.100 0.029 0.000 0.908 416 R CB 1.972 32.219 30.300 -0.088 0.000 1.213 416 R HN 0.585 nan 8.270 nan 0.000 0.468 417 R N 0.889 121.372 120.500 -0.029 0.000 2.308 417 R HA 0.666 5.006 4.340 -0.000 0.000 0.305 417 R C -1.082 175.184 176.300 -0.057 0.000 1.053 417 R CA -0.022 56.062 56.100 -0.028 0.000 0.957 417 R CB 0.829 31.116 30.300 -0.023 0.000 1.022 417 R HN 0.732 nan 8.270 nan 0.000 0.461 418 A N 4.230 127.024 122.820 -0.042 0.000 2.612 418 A HA 0.417 4.737 4.320 -0.000 0.000 0.293 418 A C -1.138 176.426 177.584 -0.034 0.000 1.075 418 A CA -0.939 51.070 52.037 -0.047 0.000 0.680 418 A CB 1.287 20.244 19.000 -0.072 0.000 1.279 418 A HN 0.767 nan 8.150 nan 0.000 0.411 419 R N 0.795 121.286 120.500 -0.015 0.000 2.491 419 R HA 0.466 4.806 4.340 -0.000 0.000 0.283 419 R C 0.027 176.248 176.300 -0.131 0.000 1.072 419 R CA 0.611 56.661 56.100 -0.084 0.000 1.048 419 R CB 0.641 30.962 30.300 0.034 0.000 0.983 419 R HN 0.876 nan 8.270 nan 0.000 0.450 420 T N -0.574 113.734 114.554 -0.410 0.000 2.930 420 T HA 0.758 5.108 4.350 -0.000 0.000 0.290 420 T C -0.494 173.753 174.700 -0.754 0.000 1.052 420 T CA -0.714 61.207 62.100 -0.298 0.000 1.017 420 T CB 1.242 70.058 68.868 -0.087 0.000 1.137 420 T HN 0.360 nan 8.240 nan 0.000 0.511 421 F N -0.843 119.169 119.950 0.102 0.000 2.715 421 F HA 0.759 5.286 4.527 -0.000 0.000 0.318 421 F C -0.438 175.461 175.800 0.165 0.000 1.141 421 F CA -0.994 57.092 58.000 0.142 0.000 0.950 421 F CB 2.003 41.084 39.000 0.135 0.000 1.374 421 F HN 0.613 nan 8.300 nan 0.000 0.477 422 D N 0.689 121.348 120.400 0.432 0.000 2.655 422 D HA 0.695 5.335 4.640 -0.000 0.000 0.229 422 D C -1.630 174.903 176.300 0.387 0.000 1.229 422 D CA -0.219 53.995 54.000 0.356 0.000 0.807 422 D CB 2.948 43.903 40.800 0.259 0.000 1.514 422 D HN 0.415 nan 8.370 nan 0.000 0.444 423 L N 1.153 122.532 121.223 0.260 0.000 2.409 423 L HA 0.408 4.748 4.340 -0.000 0.000 0.262 423 L C -0.429 176.479 176.870 0.063 0.000 0.992 423 L CA -0.880 54.021 54.840 0.101 0.000 0.817 423 L CB 2.472 44.524 42.059 -0.012 0.000 1.350 423 L HN 0.119 nan 8.230 nan 0.000 0.411 424 E N 1.937 122.099 120.200 -0.064 0.000 2.156 424 E HA 0.412 4.762 4.350 -0.000 0.000 0.279 424 E C -1.109 175.345 176.600 -0.243 0.000 0.965 424 E CA -0.452 55.897 56.400 -0.085 0.000 0.789 424 E CB 2.414 32.101 29.700 -0.022 0.000 1.098 424 E HN 0.162 nan 8.360 nan 0.000 0.397 425 V N 3.303 123.070 119.914 -0.246 0.000 2.347 425 V HA 0.122 4.242 4.120 -0.000 0.000 0.280 425 V C 0.549 176.439 176.094 -0.341 0.000 1.021 425 V CA -0.801 61.349 62.300 -0.251 0.000 0.847 425 V CB 1.334 33.066 31.823 -0.152 0.000 0.990 425 V HN 0.611 nan 8.190 nan 0.000 0.444 426 E N 4.119 124.154 120.200 -0.274 0.000 2.502 426 E HA -0.054 4.296 4.350 -0.000 0.000 0.261 426 E C 1.117 177.585 176.600 -0.219 0.000 0.974 426 E CA 1.212 57.464 56.400 -0.246 0.000 0.936 426 E CB 0.286 29.889 29.700 -0.162 0.000 0.926 426 E HN 0.859 nan 8.360 nan 0.000 0.459 427 E N 1.905 121.975 120.200 -0.217 0.000 4.609 427 E HA -0.347 4.003 4.350 -0.000 0.000 0.178 427 E C 0.823 177.402 176.600 -0.035 0.000 1.274 427 E CA 2.031 58.373 56.400 -0.096 0.000 2.344 427 E CB -1.290 28.377 29.700 -0.055 0.000 1.833 427 E HN 0.701 nan 8.360 nan 0.000 0.404 428 L N 0.167 121.350 121.223 -0.068 0.000 2.375 428 L HA 0.093 4.433 4.340 -0.000 0.000 0.215 428 L C 0.802 177.706 176.870 0.056 0.000 1.108 428 L CA 0.840 55.695 54.840 0.026 0.000 0.830 428 L CB -0.188 41.899 42.059 0.047 0.000 0.959 428 L HN 0.343 nan 8.230 nan 0.000 0.457 429 H N 0.746 119.761 119.070 -0.093 0.000 2.861 429 H HA -0.149 4.407 4.556 -0.000 0.000 0.289 429 H C 0.334 175.503 175.328 -0.266 0.000 1.176 429 H CA 1.047 56.978 56.048 -0.195 0.000 1.146 429 H CB -1.795 27.804 29.762 -0.272 0.000 1.330 429 H HN 0.529 nan 8.280 nan 0.000 0.379 430 T N -1.839 112.699 114.554 -0.028 0.000 2.841 430 T HA 0.786 5.136 4.350 -0.000 0.000 0.296 430 T C -0.049 174.710 174.700 0.099 0.000 1.166 430 T CA -0.532 61.604 62.100 0.060 0.000 1.007 430 T CB 3.372 72.373 68.868 0.222 0.000 1.253 430 T HN 0.439 nan 8.240 nan 0.000 0.511 431 L N -1.644 119.673 121.223 0.157 0.000 2.794 431 L HA 0.838 5.178 4.340 -0.000 0.000 0.261 431 L C -1.783 175.189 176.870 0.171 0.000 0.989 431 L CA -1.484 53.444 54.840 0.146 0.000 0.900 431 L CB 1.444 43.572 42.059 0.115 0.000 1.473 431 L HN 0.538 nan 8.230 nan 0.000 0.414 432 V N 1.774 121.788 119.914 0.167 0.000 2.406 432 V HA 0.797 4.917 4.120 -0.000 0.000 0.272 432 V C 0.510 176.690 176.094 0.143 0.000 1.043 432 V CA 0.394 62.785 62.300 0.152 0.000 0.915 432 V CB 0.973 32.893 31.823 0.162 0.000 0.988 432 V HN 0.915 nan 8.190 nan 0.000 0.466 433 A N 3.902 126.793 122.820 0.119 0.000 2.343 433 A HA 0.739 5.059 4.320 -0.000 0.000 0.308 433 A C 0.340 177.970 177.584 0.076 0.000 1.092 433 A CA -0.425 51.675 52.037 0.105 0.000 0.751 433 A CB 0.904 19.965 19.000 0.102 0.000 1.203 433 A HN 0.770 nan 8.150 nan 0.000 0.452 434 E N 1.020 121.263 120.200 0.072 0.000 2.440 434 E HA -0.257 4.093 4.350 -0.000 0.000 0.246 434 E C 1.042 177.649 176.600 0.011 0.000 1.165 434 E CA 1.880 58.309 56.400 0.047 0.000 0.726 434 E CB -1.611 28.124 29.700 0.058 0.000 1.271 434 E HN 2.287 nan 8.360 nan 0.000 0.397 435 G N -1.909 106.891 108.800 0.001 0.000 2.155 435 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.257 435 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.257 435 G C 0.300 175.181 174.900 -0.032 0.000 0.983 435 G CA 0.438 45.512 45.100 -0.043 0.000 0.676 435 G HN 0.388 nan 8.290 nan 0.000 0.528 436 V N 0.163 120.082 119.914 0.008 0.000 2.680 436 V HA 0.587 4.707 4.120 -0.000 0.000 0.309 436 V C 0.617 176.749 176.094 0.064 0.000 1.052 436 V CA -0.973 61.336 62.300 0.015 0.000 0.908 436 V CB 2.178 34.014 31.823 0.022 0.000 1.001 436 V HN 0.225 nan 8.190 nan 0.000 0.431 437 V N 5.364 125.311 119.914 0.054 0.000 2.439 437 V HA 0.317 4.437 4.120 -0.000 0.000 0.271 437 V C 0.199 176.428 176.094 0.224 0.000 1.040 437 V CA 0.061 62.432 62.300 0.117 0.000 1.002 437 V CB 0.969 32.821 31.823 0.050 0.000 1.000 437 V HN 0.730 nan 8.190 nan 0.000 0.477 438 V N 2.438 122.545 119.914 0.321 0.000 3.046 438 V HA 0.619 4.739 4.120 -0.000 0.000 0.316 438 V C 0.168 176.590 176.094 0.547 0.000 1.104 438 V CA -0.889 61.699 62.300 0.480 0.000 1.006 438 V CB 1.829 33.889 31.823 0.395 0.000 1.058 438 V HN 0.790 nan 8.190 nan 0.000 0.440 439 H N 0.000 119.317 119.070 0.411 0.000 2.539 439 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 439 H CA 0.000 56.002 56.048 -0.077 0.000 1.023 439 H CB 0.000 29.474 29.762 -0.480 0.000 1.292 439 H HN 0.000 nan 8.280 nan 0.000 0.496