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 3igd_1_A DATA FIRST_RESID 1 DATA SEQUENCE CLAEGTRIFD PVTGTTHRIE DVVYGRKPIH VVAAAKDGTL HARPVVSWFD DATA SEQUENCE QGTRDVIGLR IAGGAIVWAT PDHKVLTEYG WRAAGELRKG DRVAVRDVET DATA SEQUENCE GEXXXXXXXX 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 XXXLRYSVIR EVLPTRRART FDLEVEELHT LVAEGVVVH 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.119 174.990 0.215 0.000 1.270 1 C CA 0.000 59.185 59.018 0.278 0.000 1.963 1 C CB 0.000 27.805 27.740 0.108 0.000 2.134 2 L N 2.513 123.825 121.223 0.148 0.000 2.329 2 L HA 0.772 5.114 4.340 0.004 0.000 0.279 2 L C 0.672 177.665 176.870 0.205 0.000 1.014 2 L CA -0.256 54.648 54.840 0.108 0.000 0.814 2 L CB 1.494 43.600 42.059 0.080 0.000 1.257 2 L HN 0.899 nan 8.230 nan 0.000 0.424 3 A N 2.309 125.253 122.820 0.206 0.000 2.366 3 A HA 0.309 4.632 4.320 0.004 0.000 0.249 3 A C 0.176 177.928 177.584 0.281 0.000 1.084 3 A CA -0.490 51.678 52.037 0.217 0.000 0.794 3 A CB 0.196 19.308 19.000 0.187 0.000 1.034 3 A HN 0.807 nan 8.150 nan 0.000 0.491 4 E N 0.178 120.567 120.200 0.314 0.000 2.418 4 E HA 0.373 4.725 4.350 0.004 0.000 0.261 4 E C 0.811 177.479 176.600 0.113 0.000 1.070 4 E CA 0.054 56.606 56.400 0.254 0.000 0.931 4 E CB 0.182 30.049 29.700 0.279 0.000 0.954 4 E HN 1.717 nan 8.360 nan 0.000 0.439 5 G N 2.162 110.994 108.800 0.053 0.000 2.195 5 G HA2 -0.267 3.695 3.960 0.004 0.000 0.246 5 G HA3 -0.267 3.695 3.960 0.004 0.000 0.246 5 G C 0.264 175.221 174.900 0.094 0.000 0.984 5 G CA 0.211 45.347 45.100 0.060 0.000 0.633 5 G HN 0.631 nan 8.290 nan 0.000 0.525 6 T N 2.227 116.843 114.554 0.105 0.000 2.853 6 T HA 0.425 4.777 4.350 0.004 0.000 0.298 6 T C 0.755 175.506 174.700 0.085 0.000 0.978 6 T CA 0.095 62.264 62.100 0.115 0.000 1.152 6 T CB 0.587 69.525 68.868 0.117 0.000 0.914 6 T HN 0.378 nan 8.240 nan 0.000 0.539 7 R N 3.205 123.763 120.500 0.096 0.000 2.234 7 R HA 0.443 4.786 4.340 0.004 0.000 0.324 7 R C -0.314 176.063 176.300 0.129 0.000 1.054 7 R CA -0.284 55.879 56.100 0.105 0.000 0.912 7 R CB 0.657 31.014 30.300 0.096 0.000 1.030 7 R HN 0.578 nan 8.270 nan 0.000 0.455 8 I N 4.351 125.015 120.570 0.157 0.000 2.382 8 I HA 0.152 4.324 4.170 0.004 0.000 0.285 8 I C -0.522 175.754 176.117 0.265 0.000 1.007 8 I CA -0.826 60.579 61.300 0.176 0.000 1.142 8 I CB 0.994 39.059 38.000 0.109 0.000 1.289 8 I HN 0.460 nan 8.210 nan 0.000 0.453 9 F N 6.794 126.807 119.950 0.105 0.000 2.472 9 F HA 0.158 4.687 4.527 0.004 0.000 0.364 9 F C 0.601 176.480 175.800 0.131 0.000 1.090 9 F CA -0.415 57.649 58.000 0.107 0.000 1.188 9 F CB 0.417 39.454 39.000 0.062 0.000 1.105 9 F HN 0.392 nan 8.300 nan 0.000 0.536 10 D N 9.521 129.688 120.400 -0.388 0.000 2.422 10 D HA 0.137 4.780 4.640 0.004 0.000 0.227 10 D C -1.596 174.151 176.300 -0.923 0.000 1.190 10 D CA -2.078 51.690 54.000 -0.386 0.000 0.905 10 D CB 1.258 42.049 40.800 -0.015 0.000 1.034 10 D HN 0.346 nan 8.370 nan 0.000 0.507 11 P HA -0.162 nan 4.420 nan 0.000 0.218 11 P C 1.452 178.557 177.300 -0.325 0.000 1.146 11 P CA 0.555 63.266 63.100 -0.650 0.000 0.813 11 P CB 0.591 32.184 31.700 -0.178 0.000 0.778 12 V N 0.582 120.333 119.914 -0.272 0.000 2.379 12 V HA -0.096 4.026 4.120 0.004 0.000 0.243 12 V C 2.600 178.587 176.094 -0.178 0.000 1.035 12 V CA 2.530 64.689 62.300 -0.234 0.000 1.035 12 V CB -1.792 29.775 31.823 -0.427 0.000 0.673 12 V HN 0.290 nan 8.190 nan 0.000 0.457 13 T N -2.598 111.855 114.554 -0.169 0.000 3.122 13 T HA 0.318 4.670 4.350 0.004 0.000 0.250 13 T C 1.621 176.284 174.700 -0.061 0.000 1.067 13 T CA 0.865 62.912 62.100 -0.088 0.000 0.966 13 T CB 0.490 69.336 68.868 -0.037 0.000 1.002 13 T HN 0.840 nan 8.240 nan 0.000 0.542 14 G N 1.388 110.113 108.800 -0.125 0.000 2.284 14 G HA2 -0.316 3.646 3.960 0.004 0.000 0.268 14 G HA3 -0.316 3.646 3.960 0.004 0.000 0.268 14 G C 0.361 175.364 174.900 0.172 0.000 0.980 14 G CA 0.735 45.888 45.100 0.089 0.000 0.631 14 G HN 0.720 nan 8.290 nan 0.000 0.548 15 T N 1.895 116.454 114.554 0.009 0.000 2.916 15 T HA 0.468 4.820 4.350 0.004 0.000 0.303 15 T C 0.451 175.153 174.700 0.004 0.000 1.025 15 T CA 0.881 62.960 62.100 -0.035 0.000 1.142 15 T CB 1.199 69.961 68.868 -0.177 0.000 0.947 15 T HN 0.216 nan 8.240 nan 0.000 0.544 16 T N 4.094 118.650 114.554 0.003 0.000 2.749 16 T HA 0.395 4.748 4.350 0.004 0.000 0.287 16 T C -0.343 174.311 174.700 -0.076 0.000 0.970 16 T CA -0.576 61.588 62.100 0.107 0.000 0.980 16 T CB 0.349 69.305 68.868 0.148 0.000 0.924 16 T HN 0.546 nan 8.240 nan 0.000 0.456 17 H N 0.941 120.050 119.070 0.066 0.000 2.676 17 H HA 0.599 5.157 4.556 0.004 0.000 0.352 17 H C 0.198 175.535 175.328 0.014 0.000 1.193 17 H CA -0.928 55.136 56.048 0.028 0.000 1.243 17 H CB 1.012 30.782 29.762 0.012 0.000 1.751 17 H HN 0.260 nan 8.280 nan 0.000 0.567 18 R N 1.367 121.938 120.500 0.119 0.000 2.265 18 R HA 0.183 4.525 4.340 0.004 0.000 0.328 18 R C 1.121 177.383 176.300 -0.063 0.000 0.969 18 R CA -0.291 55.823 56.100 0.023 0.000 0.832 18 R CB 0.917 31.213 30.300 -0.007 0.000 1.139 18 R HN 0.677 nan 8.270 nan 0.000 0.457 19 I N 3.239 123.759 120.570 -0.083 0.000 2.121 19 I HA -0.456 3.716 4.170 0.004 0.000 0.243 19 I C 2.359 178.170 176.117 -0.510 0.000 1.047 19 I CA 1.993 63.180 61.300 -0.188 0.000 1.308 19 I CB 0.146 38.090 38.000 -0.094 0.000 1.015 19 I HN 0.730 nan 8.210 nan 0.000 0.410 20 E N 0.548 120.232 120.200 -0.861 0.000 2.130 20 E HA -0.308 4.045 4.350 0.004 0.000 0.196 20 E C 1.497 177.492 176.600 -1.008 0.000 0.998 20 E CA 2.005 57.476 56.400 -1.548 0.000 0.806 20 E CB -0.877 28.046 29.700 -1.296 0.000 0.738 20 E HN 0.589 nan 8.360 nan 0.000 0.459 21 D N 1.150 121.272 120.400 -0.463 0.000 2.144 21 D HA -0.084 4.559 4.640 0.004 0.000 0.200 21 D C 2.311 178.522 176.300 -0.147 0.000 0.978 21 D CA 1.324 55.217 54.000 -0.179 0.000 0.833 21 D CB -0.153 40.627 40.800 -0.032 0.000 0.961 21 D HN 0.154 nan 8.370 nan 0.000 0.470 22 V N 1.088 120.902 119.914 -0.167 0.000 2.287 22 V HA -0.229 3.893 4.120 0.004 0.000 0.248 22 V C 2.748 178.783 176.094 -0.099 0.000 1.053 22 V CA 1.174 63.416 62.300 -0.097 0.000 1.027 22 V CB -0.747 31.044 31.823 -0.053 0.000 0.646 22 V HN 0.043 nan 8.190 nan 0.000 0.447 23 V N -0.954 118.869 119.914 -0.152 0.000 2.237 23 V HA -0.307 3.815 4.120 0.004 0.000 0.245 23 V C 2.217 178.292 176.094 -0.033 0.000 1.046 23 V CA 2.321 64.585 62.300 -0.061 0.000 1.007 23 V CB -0.913 30.856 31.823 -0.090 0.000 0.638 23 V HN 0.515 nan 8.190 nan 0.000 0.445 24 Y N 0.679 120.917 120.300 -0.103 0.000 2.181 24 Y HA -0.212 4.340 4.550 0.003 0.000 0.284 24 Y C 2.279 178.092 175.900 -0.145 0.000 1.179 24 Y CA 0.687 58.738 58.100 -0.082 0.000 1.179 24 Y CB -0.324 38.100 38.460 -0.060 0.000 0.973 24 Y HN 0.434 nan 8.280 nan 0.000 0.519 25 G N -0.949 107.828 108.800 -0.038 0.000 3.502 25 G HA2 0.087 4.049 3.960 0.004 0.000 0.267 25 G HA3 0.087 4.049 3.960 0.004 0.000 0.267 25 G C 0.022 174.702 174.900 -0.367 0.000 1.090 25 G CA -0.409 44.602 45.100 -0.148 0.000 0.795 25 G HN 0.043 nan 8.290 nan 0.000 0.535 26 R N 0.447 120.573 120.500 -0.623 0.000 3.266 26 R HA -0.165 4.177 4.340 0.004 0.000 0.245 26 R C -0.078 175.537 176.300 -1.142 0.000 0.941 26 R CA 0.622 55.817 56.100 -1.509 0.000 0.638 26 R CB -1.941 27.525 30.300 -1.390 0.000 1.019 26 R HN 0.531 nan 8.270 nan 0.000 0.462 27 K N 1.942 122.039 120.400 -0.505 0.000 2.416 27 K HA 0.075 4.398 4.320 0.004 0.000 0.283 27 K C -1.634 175.080 176.600 0.191 0.000 1.037 27 K CA -1.106 55.110 56.287 -0.118 0.000 0.995 27 K CB 0.670 33.129 32.500 -0.069 0.000 0.938 27 K HN 0.042 nan 8.250 nan 0.000 0.475 28 P HA 0.055 nan 4.420 nan 0.000 0.238 28 P C -0.427 176.962 177.300 0.147 0.000 1.794 28 P CA -0.066 63.189 63.100 0.258 0.000 1.088 28 P CB -0.368 31.448 31.700 0.194 0.000 1.923 29 I N -0.411 120.212 120.570 0.090 0.000 3.514 29 I HA 0.589 4.761 4.170 0.004 0.000 0.300 29 I C -0.295 175.868 176.117 0.077 0.000 1.194 29 I CA -1.135 60.201 61.300 0.061 0.000 0.968 29 I CB 0.862 38.742 38.000 -0.200 0.000 1.418 29 I HN 0.017 nan 8.210 nan 0.000 0.614 30 H N -0.215 118.801 119.070 -0.090 0.000 2.771 30 H HA 0.806 5.364 4.556 0.004 0.000 0.367 30 H C -0.617 174.650 175.328 -0.101 0.000 1.172 30 H CA -0.445 55.552 56.048 -0.085 0.000 1.186 30 H CB 2.038 31.752 29.762 -0.079 0.000 1.790 30 H HN 0.635 nan 8.280 nan 0.000 0.556 31 V N -1.345 118.585 119.914 0.027 0.000 3.167 31 V HA 0.651 4.774 4.120 0.004 0.000 0.310 31 V C -0.884 175.238 176.094 0.047 0.000 1.207 31 V CA -1.031 61.278 62.300 0.015 0.000 1.059 31 V CB 1.838 33.671 31.823 0.016 0.000 1.079 31 V HN 0.448 nan 8.190 nan 0.000 0.446 32 V N 1.513 121.480 119.914 0.088 0.000 2.407 32 V HA 0.830 4.952 4.120 0.004 0.000 0.278 32 V C 0.556 176.725 176.094 0.125 0.000 1.037 32 V CA 0.471 62.842 62.300 0.119 0.000 0.900 32 V CB 0.715 32.641 31.823 0.172 0.000 0.983 32 V HN 1.412 nan 8.190 nan 0.000 0.459 33 A N 4.208 127.108 122.820 0.134 0.000 2.401 33 A HA 0.944 5.266 4.320 0.004 0.000 0.310 33 A C -0.211 177.486 177.584 0.189 0.000 1.075 33 A CA -0.480 51.648 52.037 0.151 0.000 0.746 33 A CB 1.689 20.757 19.000 0.113 0.000 1.277 33 A HN 1.211 nan 8.150 nan 0.000 0.425 34 A N 1.135 124.073 122.820 0.196 0.000 2.304 34 A HA 0.748 5.071 4.320 0.004 0.000 0.323 34 A C 0.494 178.198 177.584 0.199 0.000 1.195 34 A CA 0.110 52.265 52.037 0.196 0.000 0.826 34 A CB 0.495 19.580 19.000 0.140 0.000 1.184 34 A HN 2.170 nan 8.150 nan 0.000 0.496 35 A N 1.697 124.633 122.820 0.193 0.000 2.366 35 A HA 0.354 4.677 4.320 0.004 0.000 0.249 35 A C 1.402 179.064 177.584 0.131 0.000 1.084 35 A CA -0.008 52.102 52.037 0.122 0.000 0.794 35 A CB 0.211 19.246 19.000 0.059 0.000 1.034 35 A HN 0.976 nan 8.150 nan 0.000 0.491 36 K N 0.248 120.720 120.400 0.120 0.000 2.160 36 K HA -0.192 4.131 4.320 0.004 0.000 0.206 36 K C 0.687 177.339 176.600 0.086 0.000 1.047 36 K CA 1.879 58.238 56.287 0.120 0.000 0.930 36 K CB -0.143 32.421 32.500 0.105 0.000 0.720 36 K HN 0.894 nan 8.250 nan 0.000 0.450 37 D N -0.115 120.332 120.400 0.078 0.000 2.332 37 D HA -0.005 4.637 4.640 0.004 0.000 0.244 37 D C 0.327 176.670 176.300 0.071 0.000 1.136 37 D CA 0.598 54.639 54.000 0.067 0.000 0.884 37 D CB -0.734 40.105 40.800 0.065 0.000 0.906 37 D HN 0.264 nan 8.370 nan 0.000 0.520 38 G N 0.682 109.528 108.800 0.076 0.000 2.349 38 G HA2 -0.116 3.846 3.960 0.004 0.000 0.223 38 G HA3 -0.116 3.846 3.960 0.004 0.000 0.223 38 G C 0.186 175.127 174.900 0.069 0.000 0.736 38 G CA 0.640 45.779 45.100 0.065 0.000 1.073 38 G HN 0.834 nan 8.290 nan 0.000 0.308 39 T N -1.196 113.414 114.554 0.093 0.000 2.628 39 T HA 0.819 5.171 4.350 0.004 0.000 0.274 39 T C -0.584 174.167 174.700 0.084 0.000 1.154 39 T CA -0.553 61.599 62.100 0.086 0.000 1.144 39 T CB 1.638 70.618 68.868 0.187 0.000 1.734 39 T HN 1.257 nan 8.240 nan 0.000 0.449 40 L N 1.137 122.381 121.223 0.034 0.000 2.705 40 L HA 0.558 4.900 4.340 0.004 0.000 0.260 40 L C -1.767 175.011 176.870 -0.154 0.000 0.921 40 L CA -0.752 54.109 54.840 0.036 0.000 0.948 40 L CB 2.172 44.231 42.059 -0.000 0.000 1.427 40 L HN 0.867 nan 8.230 nan 0.000 0.432 41 H N 0.839 119.943 119.070 0.057 0.000 2.894 41 H HA 0.745 5.303 4.556 0.004 0.000 0.368 41 H C -0.276 175.085 175.328 0.056 0.000 1.181 41 H CA -0.477 55.602 56.048 0.051 0.000 1.146 41 H CB 2.000 31.789 29.762 0.045 0.000 1.839 41 H HN 0.652 nan 8.280 nan 0.000 0.557 42 A N 1.938 124.864 122.820 0.176 0.000 2.320 42 A HA 0.671 4.994 4.320 0.004 0.000 0.287 42 A C -0.314 177.367 177.584 0.162 0.000 1.181 42 A CA -0.464 51.658 52.037 0.143 0.000 0.831 42 A CB 0.115 19.181 19.000 0.109 0.000 1.102 42 A HN 0.483 nan 8.150 nan 0.000 0.513 43 R N 2.503 123.069 120.500 0.109 0.000 2.651 43 R HA 0.478 4.821 4.340 0.004 0.000 0.278 43 R C -3.237 172.899 176.300 -0.273 0.000 1.010 43 R CA -1.907 54.176 56.100 -0.029 0.000 0.896 43 R CB 2.338 32.613 30.300 -0.041 0.000 1.211 43 R HN 0.555 nan 8.270 nan 0.000 0.456 44 P HA 0.125 nan 4.420 nan 0.000 0.275 44 P C -0.180 176.868 177.300 -0.420 0.000 1.228 44 P CA -0.360 62.281 63.100 -0.766 0.000 0.786 44 P CB 1.034 32.358 31.700 -0.627 0.000 0.927 45 V N 4.505 124.196 119.914 -0.372 0.000 2.389 45 V HA -0.002 4.120 4.120 0.004 0.000 0.264 45 V C 1.790 177.537 176.094 -0.578 0.000 1.049 45 V CA 0.124 62.177 62.300 -0.411 0.000 0.932 45 V CB 0.773 32.385 31.823 -0.352 0.000 1.011 45 V HN 0.463 nan 8.190 nan 0.000 0.475 46 V N 2.282 121.848 119.914 -0.578 0.000 3.052 46 V HA 0.258 4.380 4.120 0.004 0.000 0.254 46 V C 0.768 176.294 176.094 -0.947 0.000 1.100 46 V CA 0.595 62.542 62.300 -0.587 0.000 1.112 46 V CB 0.145 31.766 31.823 -0.337 0.000 0.738 46 V HN 0.638 nan 8.190 nan 0.000 0.469 47 S N -0.692 114.367 115.700 -1.068 0.000 2.599 47 S HA 0.731 5.203 4.470 0.004 0.000 0.287 47 S C -1.457 172.355 174.600 -1.314 0.000 1.105 47 S CA -0.610 56.930 58.200 -1.101 0.000 0.899 47 S CB 1.841 64.721 63.200 -0.534 0.000 1.100 47 S HN 0.523 nan 8.310 nan 0.000 0.482 48 W N 1.231 122.107 121.300 -0.707 0.000 3.032 48 W HA 0.631 5.293 4.660 0.003 0.000 0.335 48 W C -1.874 174.138 176.519 -0.845 0.000 1.154 48 W CA -0.765 56.279 57.345 -0.501 0.000 1.204 48 W CB 1.340 30.657 29.460 -0.237 0.000 1.416 48 W HN 0.527 nan 8.180 nan 0.000 0.521 49 F N 0.953 121.081 119.950 0.295 0.000 2.596 49 F HA 0.143 4.672 4.527 0.004 0.000 0.311 49 F C -0.063 175.907 175.800 0.283 0.000 1.116 49 F CA -0.908 57.227 58.000 0.226 0.000 0.957 49 F CB 1.573 40.648 39.000 0.126 0.000 1.250 49 F HN 0.036 nan 8.300 nan 0.000 0.444 50 D N 2.758 123.393 120.400 0.391 0.000 2.493 50 D HA 0.121 4.763 4.640 0.004 0.000 0.235 50 D C 0.645 176.982 176.300 0.062 0.000 1.117 50 D CA -0.068 54.090 54.000 0.263 0.000 0.930 50 D CB 0.819 41.802 40.800 0.306 0.000 1.010 50 D HN 0.480 nan 8.370 nan 0.000 0.514 51 Q N 1.815 121.583 119.800 -0.053 0.000 2.364 51 Q HA 0.100 4.442 4.340 0.004 0.000 0.207 51 Q C 1.172 177.106 176.000 -0.109 0.000 0.970 51 Q CA 0.772 56.538 55.803 -0.061 0.000 0.888 51 Q CB -0.065 28.635 28.738 -0.064 0.000 0.951 51 Q HN 0.747 nan 8.270 nan 0.000 0.469 52 G N 0.267 108.945 108.800 -0.203 0.000 2.756 52 G HA2 -0.206 3.757 3.960 0.004 0.000 0.678 52 G HA3 -0.206 3.757 3.960 0.004 0.000 0.678 52 G C -0.504 174.310 174.900 -0.142 0.000 1.349 52 G CA -0.343 44.675 45.100 -0.137 0.000 0.847 52 G HN 0.095 nan 8.290 nan 0.000 0.548 53 T N 2.379 116.884 114.554 -0.081 0.000 2.916 53 T HA 0.548 4.900 4.350 0.004 0.000 0.303 53 T C 0.857 175.536 174.700 -0.034 0.000 1.025 53 T CA 0.447 62.514 62.100 -0.055 0.000 1.142 53 T CB 0.381 69.234 68.868 -0.025 0.000 0.947 53 T HN 0.665 nan 8.240 nan 0.000 0.544 54 R N 1.499 121.987 120.500 -0.021 0.000 2.870 54 R HA 0.344 4.686 4.340 0.004 0.000 0.262 54 R C -1.423 174.890 176.300 0.021 0.000 1.112 54 R CA -0.961 55.140 56.100 0.001 0.000 0.976 54 R CB 1.085 31.388 30.300 0.005 0.000 1.261 54 R HN 0.518 nan 8.270 nan 0.000 0.453 55 D N 2.114 122.536 120.400 0.037 0.000 2.232 55 D HA 0.330 4.972 4.640 0.004 0.000 0.242 55 D C -0.346 176.009 176.300 0.091 0.000 1.093 55 D CA -0.135 53.899 54.000 0.057 0.000 0.845 55 D CB 1.984 42.816 40.800 0.053 0.000 1.124 55 D HN 0.258 nan 8.370 nan 0.000 0.467 56 V N 0.318 120.309 119.914 0.128 0.000 2.680 56 V HA 0.683 4.805 4.120 0.004 0.000 0.309 56 V C 0.155 176.427 176.094 0.297 0.000 1.052 56 V CA -0.972 61.450 62.300 0.204 0.000 0.908 56 V CB 1.637 33.607 31.823 0.246 0.000 1.001 56 V HN 0.469 nan 8.190 nan 0.000 0.431 57 I N 0.844 121.573 120.570 0.265 0.000 3.076 57 I HA 1.045 5.217 4.170 0.004 0.000 0.313 57 I C 0.283 176.458 176.117 0.097 0.000 1.053 57 I CA -0.813 60.624 61.300 0.228 0.000 1.048 57 I CB 2.162 40.220 38.000 0.098 0.000 1.264 57 I HN 0.886 nan 8.210 nan 0.000 0.498 58 G N 3.399 112.002 108.800 -0.328 0.000 2.723 58 G HA2 0.607 4.569 3.960 0.004 0.000 0.295 58 G HA3 0.607 4.569 3.960 0.004 0.000 0.295 58 G C -1.159 173.339 174.900 -0.669 0.000 1.464 58 G CA -0.664 43.745 45.100 -1.151 0.000 1.012 58 G HN 0.568 nan 8.290 nan 0.000 0.522 59 L N 2.221 123.149 121.223 -0.491 0.000 2.262 59 L HA 0.522 4.865 4.340 0.004 0.000 0.288 59 L C 0.700 177.405 176.870 -0.275 0.000 1.035 59 L CA -0.862 53.811 54.840 -0.278 0.000 0.820 59 L CB 1.480 43.441 42.059 -0.163 0.000 1.204 59 L HN 0.463 nan 8.230 nan 0.000 0.424 60 R N 4.149 124.524 120.500 -0.209 0.000 2.216 60 R HA 0.444 4.786 4.340 0.004 0.000 0.332 60 R C -0.463 175.782 176.300 -0.093 0.000 1.056 60 R CA -0.541 55.472 56.100 -0.145 0.000 0.901 60 R CB 0.534 30.775 30.300 -0.099 0.000 1.039 60 R HN 0.463 nan 8.270 nan 0.000 0.456 61 I N 3.076 123.599 120.570 -0.079 0.000 2.577 61 I HA 0.284 4.456 4.170 0.004 0.000 0.300 61 I C 0.740 176.833 176.117 -0.041 0.000 0.990 61 I CA -0.992 60.275 61.300 -0.056 0.000 1.283 61 I CB 1.070 39.039 38.000 -0.052 0.000 1.411 61 I HN 0.723 nan 8.210 nan 0.000 0.515 62 A N 3.000 125.799 122.820 -0.035 0.000 2.520 62 A HA 0.477 4.799 4.320 0.004 0.000 0.245 62 A C 1.106 178.671 177.584 -0.031 0.000 1.072 62 A CA 0.749 52.769 52.037 -0.029 0.000 0.761 62 A CB -0.239 18.746 19.000 -0.025 0.000 1.004 62 A HN 1.343 nan 8.150 nan 0.000 0.499 63 G N 0.669 109.453 108.800 -0.027 0.000 2.307 63 G HA2 0.234 4.197 3.960 0.004 0.000 0.210 63 G HA3 0.234 4.197 3.960 0.004 0.000 0.210 63 G C 1.401 176.286 174.900 -0.025 0.000 1.005 63 G CA 0.912 45.994 45.100 -0.029 0.000 0.634 63 G HN 2.655 nan 8.290 nan 0.000 0.496 64 G N -0.237 108.549 108.800 -0.023 0.000 2.617 64 G HA2 0.357 4.319 3.960 0.004 0.000 0.197 64 G HA3 0.357 4.319 3.960 0.004 0.000 0.197 64 G C 1.055 175.947 174.900 -0.013 0.000 1.017 64 G CA 1.190 46.281 45.100 -0.014 0.000 0.713 64 G HN 2.205 nan 8.290 nan 0.000 0.481 65 A N 0.302 123.108 122.820 -0.022 0.000 2.536 65 A HA 0.580 4.902 4.320 0.004 0.000 0.234 65 A C 0.214 177.767 177.584 -0.050 0.000 1.076 65 A CA 1.028 53.051 52.037 -0.023 0.000 0.769 65 A CB -0.057 18.926 19.000 -0.028 0.000 1.020 65 A HN 1.096 nan 8.150 nan 0.000 0.508 66 I N 1.161 121.693 120.570 -0.063 0.000 2.563 66 I HA 0.223 4.396 4.170 0.004 0.000 0.285 66 I C -0.992 174.958 176.117 -0.279 0.000 1.123 66 I CA -0.605 60.579 61.300 -0.193 0.000 1.059 66 I CB 1.946 39.861 38.000 -0.141 0.000 1.229 66 I HN 0.292 nan 8.210 nan 0.000 0.442 67 V N 4.444 124.152 119.914 -0.344 0.000 2.432 67 V HA 0.290 4.413 4.120 0.004 0.000 0.275 67 V C -0.924 174.902 176.094 -0.448 0.000 1.043 67 V CA -0.295 61.850 62.300 -0.258 0.000 0.925 67 V CB 0.889 32.630 31.823 -0.136 0.000 0.985 67 V HN 0.583 nan 8.190 nan 0.000 0.466 68 W N 3.554 124.862 121.300 0.014 0.000 2.318 68 W HA 0.757 5.420 4.660 0.003 0.000 0.315 68 W C 0.115 176.639 176.519 0.008 0.000 1.033 68 W CA -0.110 57.248 57.345 0.021 0.000 1.275 68 W CB 1.708 31.187 29.460 0.032 0.000 1.250 68 W HN 0.782 nan 8.180 nan 0.000 0.421 69 A N 1.301 124.233 122.820 0.186 0.000 2.602 69 A HA 0.776 5.098 4.320 0.004 0.000 0.290 69 A C -0.253 177.421 177.584 0.151 0.000 1.114 69 A CA -0.893 51.212 52.037 0.114 0.000 0.683 69 A CB 0.725 19.712 19.000 -0.022 0.000 1.281 69 A HN 0.383 nan 8.150 nan 0.000 0.416 70 T N 0.352 115.005 114.554 0.165 0.000 2.870 70 T HA 0.400 4.752 4.350 0.004 0.000 0.300 70 T C -1.467 173.324 174.700 0.151 0.000 0.989 70 T CA -0.894 61.296 62.100 0.149 0.000 1.139 70 T CB 0.772 69.722 68.868 0.136 0.000 0.920 70 T HN 0.423 nan 8.240 nan 0.000 0.537 71 P HA -0.195 nan 4.420 nan 0.000 0.220 71 P C 0.833 178.191 177.300 0.097 0.000 1.142 71 P CA 1.278 64.436 63.100 0.096 0.000 0.801 71 P CB 0.098 31.842 31.700 0.073 0.000 0.764 72 D N -2.526 117.931 120.400 0.095 0.000 2.339 72 D HA -0.082 4.561 4.640 0.004 0.000 0.217 72 D C 0.377 176.722 176.300 0.075 0.000 1.050 72 D CA -0.284 53.755 54.000 0.065 0.000 0.856 72 D CB -1.099 39.717 40.800 0.027 0.000 0.922 72 D HN 0.237 nan 8.370 nan 0.000 0.518 73 H N 1.292 120.407 119.070 0.075 0.000 2.929 73 H HA 0.161 4.719 4.556 0.003 0.000 0.317 73 H C -0.223 175.191 175.328 0.143 0.000 1.031 73 H CA -0.021 56.089 56.048 0.103 0.000 1.466 73 H CB 0.624 30.452 29.762 0.109 0.000 1.482 73 H HN -0.305 nan 8.280 nan 0.000 0.561 74 K N 3.348 123.821 120.400 0.122 0.000 2.379 74 K HA 0.214 4.536 4.320 0.004 0.000 0.284 74 K C -0.931 176.054 176.600 0.641 0.000 1.044 74 K CA -0.137 56.324 56.287 0.289 0.000 0.974 74 K CB 0.782 33.241 32.500 -0.068 0.000 0.962 74 K HN 0.258 nan 8.250 nan 0.000 0.474 75 V N 3.753 124.010 119.914 0.570 0.000 2.680 75 V HA 0.318 4.440 4.120 0.004 0.000 0.309 75 V C -0.709 175.478 176.094 0.155 0.000 1.052 75 V CA -1.212 61.336 62.300 0.413 0.000 0.908 75 V CB 1.857 33.811 31.823 0.218 0.000 1.001 75 V HN 0.478 nan 8.190 nan 0.000 0.431 76 L N 4.712 125.829 121.223 -0.178 0.000 2.319 76 L HA 0.643 4.985 4.340 0.004 0.000 0.280 76 L C 0.558 177.315 176.870 -0.188 0.000 1.099 76 L CA 1.009 55.535 54.840 -0.523 0.000 0.828 76 L CB 1.029 42.721 42.059 -0.612 0.000 1.150 76 L HN 1.072 nan 8.230 nan 0.000 0.442 77 T N 0.215 114.650 114.554 -0.198 0.000 2.693 77 T HA 0.461 4.813 4.350 0.004 0.000 0.278 77 T C 0.308 174.766 174.700 -0.404 0.000 0.994 77 T CA -0.528 61.447 62.100 -0.208 0.000 1.033 77 T CB 0.746 69.497 68.868 -0.195 0.000 1.342 77 T HN 0.423 nan 8.240 nan 0.000 0.538 78 E N 0.052 119.848 120.200 -0.673 0.000 2.357 78 E HA 0.190 4.543 4.350 0.004 0.000 0.194 78 E C -0.415 175.836 176.600 -0.581 0.000 1.177 78 E CA 0.467 56.376 56.400 -0.820 0.000 0.998 78 E CB -0.716 28.508 29.700 -0.794 0.000 1.106 78 E HN 0.636 nan 8.360 nan 0.000 0.470 79 Y N -0.741 119.428 120.300 -0.218 0.000 2.619 79 Y HA 0.462 5.014 4.550 0.003 0.000 0.273 79 Y C 1.184 176.998 175.900 -0.143 0.000 1.175 79 Y CA 0.040 58.053 58.100 -0.145 0.000 1.157 79 Y CB 0.596 38.999 38.460 -0.094 0.000 1.329 79 Y HN 0.167 nan 8.280 nan 0.000 0.503 80 G N -0.793 107.983 108.800 -0.041 0.000 2.423 80 G HA2 -0.099 3.864 3.960 0.004 0.000 0.684 80 G HA3 -0.099 3.864 3.960 0.004 0.000 0.684 80 G C -1.249 173.573 174.900 -0.129 0.000 1.309 80 G CA -1.121 43.868 45.100 -0.185 0.000 0.950 80 G HN 0.145 nan 8.290 nan 0.000 0.587 81 W N 0.736 122.056 121.300 0.033 0.000 2.651 81 W HA 0.237 4.899 4.660 0.004 0.000 0.325 81 W C 1.387 177.920 176.519 0.023 0.000 0.936 81 W CA 0.705 58.054 57.345 0.006 0.000 1.078 81 W CB 0.111 29.529 29.460 -0.071 0.000 1.073 81 W HN 0.607 nan 8.180 nan 0.000 0.545 82 R N 2.026 122.708 120.500 0.304 0.000 2.781 82 R HA 0.724 5.066 4.340 0.004 0.000 0.269 82 R C -0.935 175.479 176.300 0.191 0.000 1.025 82 R CA -1.313 54.907 56.100 0.201 0.000 0.914 82 R CB 1.625 32.035 30.300 0.184 0.000 1.236 82 R HN 0.406 nan 8.270 nan 0.000 0.465 83 A N 0.751 123.650 122.820 0.132 0.000 2.260 83 A HA 0.524 4.847 4.320 0.004 0.000 0.308 83 A C 1.065 178.718 177.584 0.117 0.000 1.254 83 A CA 0.184 52.292 52.037 0.119 0.000 0.874 83 A CB 1.002 20.049 19.000 0.077 0.000 1.153 83 A HN 0.888 nan 8.150 nan 0.000 0.527 84 A N 3.305 126.208 122.820 0.138 0.000 1.929 84 A HA -0.168 4.155 4.320 0.004 0.000 0.221 84 A C 2.290 179.917 177.584 0.072 0.000 1.211 84 A CA 2.927 55.027 52.037 0.105 0.000 0.657 84 A CB -1.363 17.706 19.000 0.116 0.000 0.827 84 A HN 1.518 nan 8.150 nan 0.000 0.462 85 G N 0.348 109.193 108.800 0.075 0.000 2.491 85 G HA2 -0.228 3.734 3.960 0.004 0.000 0.218 85 G HA3 -0.228 3.734 3.960 0.004 0.000 0.218 85 G C 0.985 175.915 174.900 0.049 0.000 1.180 85 G CA 0.915 46.049 45.100 0.058 0.000 0.774 85 G HN 0.853 nan 8.290 nan 0.000 0.562 86 E N 0.370 120.602 120.200 0.053 0.000 2.545 86 E HA 0.413 4.766 4.350 0.004 0.000 0.271 86 E C -0.355 176.281 176.600 0.060 0.000 1.508 86 E CA -0.201 56.228 56.400 0.048 0.000 1.774 86 E CB -0.263 29.462 29.700 0.042 0.000 1.460 86 E HN 0.274 nan 8.360 nan 0.000 0.449 87 L N 0.971 122.226 121.223 0.053 0.000 2.401 87 L HA 0.581 4.924 4.340 0.004 0.000 0.266 87 L C -0.057 176.833 176.870 0.033 0.000 0.991 87 L CA -1.108 53.764 54.840 0.054 0.000 0.818 87 L CB 1.992 44.080 42.059 0.048 0.000 1.321 87 L HN 0.150 nan 8.230 nan 0.000 0.413 88 R N 1.052 121.571 120.500 0.032 0.000 2.905 88 R HA 0.389 4.731 4.340 0.004 0.000 0.260 88 R C -0.929 175.375 176.300 0.006 0.000 1.086 88 R CA -1.119 54.992 56.100 0.018 0.000 0.978 88 R CB 1.551 31.865 30.300 0.024 0.000 1.215 88 R HN 0.451 nan 8.270 nan 0.000 0.480 89 K N 0.488 120.888 120.400 -0.000 0.000 2.511 89 K HA 0.062 4.384 4.320 0.004 0.000 0.280 89 K C 0.665 177.263 176.600 -0.004 0.000 1.008 89 K CA 1.700 57.983 56.287 -0.007 0.000 1.050 89 K CB -0.007 32.490 32.500 -0.005 0.000 0.889 89 K HN 0.746 nan 8.250 nan 0.000 0.484 90 G N 3.467 112.259 108.800 -0.013 0.000 2.308 90 G HA2 -0.211 3.751 3.960 0.004 0.000 0.221 90 G HA3 -0.211 3.751 3.960 0.004 0.000 0.221 90 G C -0.256 174.627 174.900 -0.030 0.000 1.032 90 G CA 0.004 45.095 45.100 -0.015 0.000 0.623 90 G HN 0.723 nan 8.290 nan 0.000 0.506 91 D N 1.966 122.350 120.400 -0.027 0.000 2.472 91 D HA 0.320 4.963 4.640 0.004 0.000 0.237 91 D C 0.880 177.121 176.300 -0.097 0.000 1.141 91 D CA 0.470 54.432 54.000 -0.064 0.000 0.875 91 D CB 0.394 41.181 40.800 -0.022 0.000 1.192 91 D HN 0.508 nan 8.370 nan 0.000 0.450 92 R N 0.857 121.250 120.500 -0.178 0.000 2.393 92 R HA 0.488 4.831 4.340 0.004 0.000 0.310 92 R C -0.229 176.006 176.300 -0.108 0.000 0.968 92 R CA -0.963 55.066 56.100 -0.118 0.000 0.867 92 R CB 1.405 31.639 30.300 -0.110 0.000 1.124 92 R HN 0.220 nan 8.270 nan 0.000 0.450 93 V N -0.978 118.933 119.914 -0.005 0.000 2.769 93 V HA 0.802 4.925 4.120 0.004 0.000 0.312 93 V C 0.375 176.548 176.094 0.131 0.000 1.058 93 V CA -1.201 61.116 62.300 0.028 0.000 0.952 93 V CB 1.640 33.465 31.823 0.003 0.000 1.019 93 V HN 0.872 nan 8.190 nan 0.000 0.445 94 A N 3.199 126.098 122.820 0.131 0.000 2.440 94 A HA 0.746 5.069 4.320 0.004 0.000 0.251 94 A C 0.103 177.646 177.584 -0.069 0.000 1.089 94 A CA 0.299 52.351 52.037 0.024 0.000 0.779 94 A CB 0.372 19.387 19.000 0.025 0.000 1.022 94 A HN 2.293 nan 8.150 nan 0.000 0.492 95 V N 0.299 120.119 119.914 -0.157 0.000 3.181 95 V HA 0.758 4.880 4.120 0.004 0.000 0.308 95 V C -0.331 175.696 176.094 -0.111 0.000 1.214 95 V CA -1.210 61.030 62.300 -0.099 0.000 1.053 95 V CB 1.744 33.517 31.823 -0.084 0.000 1.069 95 V HN 1.019 nan 8.190 nan 0.000 0.441 96 R N 1.377 121.838 120.500 -0.066 0.000 2.207 96 R HA 0.391 4.734 4.340 0.004 0.000 0.334 96 R C -0.604 175.647 176.300 -0.082 0.000 1.013 96 R CA -0.338 55.726 56.100 -0.060 0.000 0.858 96 R CB 0.803 31.097 30.300 -0.010 0.000 1.094 96 R HN 1.014 nan 8.270 nan 0.000 0.457 97 D N 3.574 123.918 120.400 -0.092 0.000 2.401 97 D HA -0.033 4.609 4.640 0.004 0.000 0.254 97 D C 1.109 177.353 176.300 -0.093 0.000 1.192 97 D CA -0.108 53.838 54.000 -0.091 0.000 0.885 97 D CB 1.314 42.062 40.800 -0.086 0.000 1.147 97 D HN 0.341 nan 8.370 nan 0.000 0.478 98 V N 4.070 123.919 119.914 -0.108 0.000 2.490 98 V HA -0.183 3.939 4.120 0.004 0.000 0.250 98 V C 2.095 178.119 176.094 -0.116 0.000 1.061 98 V CA 1.444 63.658 62.300 -0.144 0.000 1.064 98 V CB -0.633 31.100 31.823 -0.150 0.000 0.670 98 V HN 0.595 nan 8.190 nan 0.000 0.461 99 E N 1.224 121.374 120.200 -0.084 0.000 2.004 99 E HA -0.151 4.202 4.350 0.004 0.000 0.194 99 E C 2.534 179.103 176.600 -0.052 0.000 0.981 99 E CA 2.031 58.393 56.400 -0.063 0.000 0.842 99 E CB -1.027 28.642 29.700 -0.052 0.000 0.796 99 E HN 0.715 nan 8.360 nan 0.000 0.477 100 T N -1.874 112.651 114.554 -0.049 0.000 2.833 100 T HA -0.008 4.345 4.350 0.004 0.000 0.269 100 T C 1.533 176.210 174.700 -0.038 0.000 1.054 100 T CA 1.644 63.719 62.100 -0.041 0.000 1.135 100 T CB -0.307 68.534 68.868 -0.044 0.000 0.869 100 T HN 0.465 nan 8.240 nan 0.000 0.466 101 G N 1.180 109.952 108.800 -0.046 0.000 2.137 101 G HA2 -0.191 3.771 3.960 0.004 0.000 0.237 101 G HA3 -0.191 3.771 3.960 0.004 0.000 0.237 101 G C -0.252 174.624 174.900 -0.041 0.000 1.002 101 G CA 0.219 45.300 45.100 -0.031 0.000 0.702 101 G HN 0.725 nan 8.290 nan 0.000 0.515 405 R N 2.707 122.894 120.500 -0.521 0.000 2.870 405 R HA 0.562 4.904 4.340 0.004 0.000 0.262 405 R C -1.963 173.754 176.300 -0.971 0.000 1.112 405 R CA -0.847 54.853 56.100 -0.666 0.000 0.976 405 R CB 0.976 31.099 30.300 -0.296 0.000 1.261 405 R HN 0.510 nan 8.270 nan 0.000 0.453 406 Y N -0.544 119.715 120.300 -0.069 0.000 2.376 406 Y HA 0.529 5.081 4.550 0.004 0.000 0.340 406 Y C -0.004 175.851 175.900 -0.075 0.000 0.965 406 Y CA -0.585 57.464 58.100 -0.085 0.000 1.078 406 Y CB 2.406 40.801 38.460 -0.108 0.000 1.193 406 Y HN 0.302 nan 8.280 nan 0.000 0.452 407 S N 1.719 117.441 115.700 0.037 0.000 2.503 407 S HA 0.632 5.105 4.470 0.004 0.000 0.301 407 S C -0.500 174.098 174.600 -0.003 0.000 1.087 407 S CA -0.830 57.369 58.200 -0.000 0.000 1.042 407 S CB 1.603 64.787 63.200 -0.027 0.000 1.043 407 S HN 0.359 nan 8.310 nan 0.000 0.489 408 V N 3.168 123.074 119.914 -0.014 0.000 2.881 408 V HA 0.285 4.407 4.120 0.004 0.000 0.303 408 V C 0.311 176.388 176.094 -0.029 0.000 1.070 408 V CA -0.430 61.855 62.300 -0.024 0.000 1.074 408 V CB 0.599 32.409 31.823 -0.022 0.000 1.012 408 V HN 0.730 nan 8.190 nan 0.000 0.482 409 I N 4.446 124.996 120.570 -0.034 0.000 2.474 409 I HA 0.253 4.425 4.170 0.004 0.000 0.287 409 I C 1.348 177.444 176.117 -0.034 0.000 1.048 409 I CA -0.397 60.879 61.300 -0.040 0.000 1.383 409 I CB 1.023 38.999 38.000 -0.040 0.000 1.412 409 I HN 0.685 nan 8.210 nan 0.000 0.531 410 R N 4.593 125.070 120.500 -0.038 0.000 2.052 410 R HA 0.066 4.409 4.340 0.004 0.000 0.224 410 R C 0.001 176.285 176.300 -0.026 0.000 1.149 410 R CA 0.873 56.956 56.100 -0.029 0.000 0.962 410 R CB -0.196 30.087 30.300 -0.028 0.000 0.856 410 R HN 0.772 nan 8.270 nan 0.000 0.433 411 E N -0.629 119.549 120.200 -0.038 0.000 2.392 411 E HA 0.379 4.731 4.350 0.004 0.000 0.279 411 E C -1.401 175.165 176.600 -0.056 0.000 0.964 411 E CA -0.765 55.616 56.400 -0.032 0.000 0.777 411 E CB 1.934 31.625 29.700 -0.016 0.000 1.249 411 E HN -0.241 nan 8.360 nan 0.000 0.449 412 V N 2.786 122.675 119.914 -0.042 0.000 2.350 412 V HA 0.217 4.339 4.120 0.004 0.000 0.276 412 V C -0.165 175.906 176.094 -0.037 0.000 1.028 412 V CA -0.856 61.408 62.300 -0.059 0.000 0.860 412 V CB 0.769 32.575 31.823 -0.029 0.000 0.990 412 V HN 0.578 nan 8.190 nan 0.000 0.453 413 L N 6.777 127.953 121.223 -0.079 0.000 2.417 413 L HA 0.419 4.761 4.340 0.004 0.000 0.268 413 L C -2.017 174.927 176.870 0.123 0.000 1.158 413 L CA -1.697 53.163 54.840 0.035 0.000 0.819 413 L CB 0.349 42.448 42.059 0.066 0.000 1.112 413 L HN 0.386 nan 8.230 nan 0.000 0.458 414 P HA -0.009 nan 4.420 nan 0.000 0.267 414 P C 0.143 177.571 177.300 0.213 0.000 1.200 414 P CA 0.062 63.253 63.100 0.152 0.000 0.772 414 P CB 0.397 32.168 31.700 0.120 0.000 0.855 415 T N 2.740 117.387 114.554 0.154 0.000 2.903 415 T HA 0.291 4.643 4.350 0.004 0.000 0.314 415 T C 0.095 174.865 174.700 0.117 0.000 1.078 415 T CA -0.051 62.142 62.100 0.155 0.000 1.114 415 T CB -0.029 68.900 68.868 0.102 0.000 0.987 415 T HN 0.577 nan 8.240 nan 0.000 0.548 416 R N 1.939 122.497 120.500 0.097 0.000 2.716 416 R HA 0.584 4.926 4.340 0.004 0.000 0.271 416 R C -1.201 175.104 176.300 0.009 0.000 1.028 416 R CA -1.328 54.784 56.100 0.021 0.000 0.883 416 R CB 0.908 31.169 30.300 -0.064 0.000 1.250 416 R HN 0.366 nan 8.270 nan 0.000 0.465 417 R N 0.484 120.975 120.500 -0.015 0.000 2.459 417 R HA 0.816 5.158 4.340 0.004 0.000 0.281 417 R C -0.581 175.699 176.300 -0.033 0.000 1.050 417 R CA -0.265 55.827 56.100 -0.012 0.000 1.055 417 R CB 1.415 31.709 30.300 -0.010 0.000 1.045 417 R HN 0.876 nan 8.270 nan 0.000 0.495 418 A N 1.812 124.620 122.820 -0.020 0.000 2.592 418 A HA 0.287 4.609 4.320 0.004 0.000 0.300 418 A C -0.889 176.686 177.584 -0.014 0.000 0.994 418 A CA -0.879 51.146 52.037 -0.020 0.000 0.707 418 A CB 0.791 19.763 19.000 -0.045 0.000 1.273 418 A HN 0.631 nan 8.150 nan 0.000 0.413 419 R N 0.445 120.947 120.500 0.003 0.000 2.679 419 R HA 0.445 4.787 4.340 0.004 0.000 0.268 419 R C 0.502 176.685 176.300 -0.196 0.000 1.044 419 R CA 1.076 57.121 56.100 -0.092 0.000 1.105 419 R CB 0.418 30.740 30.300 0.035 0.000 0.989 419 R HN 0.923 nan 8.270 nan 0.000 0.447 420 T N -0.496 113.745 114.554 -0.521 0.000 2.907 420 T HA 0.720 5.073 4.350 0.004 0.000 0.292 420 T C -0.716 173.458 174.700 -0.877 0.000 1.043 420 T CA -0.788 61.066 62.100 -0.411 0.000 1.003 420 T CB 1.108 69.895 68.868 -0.134 0.000 1.084 420 T HN 0.343 nan 8.240 nan 0.000 0.483 421 F N -0.252 119.748 119.950 0.083 0.000 2.715 421 F HA 0.771 5.302 4.527 0.007 0.000 0.318 421 F C -0.567 175.320 175.800 0.144 0.000 1.141 421 F CA -0.968 57.100 58.000 0.113 0.000 0.950 421 F CB 1.942 40.984 39.000 0.069 0.000 1.374 421 F HN 0.649 nan 8.300 nan 0.000 0.477 422 D N 0.072 120.737 120.400 0.441 0.000 2.583 422 D HA 0.794 5.437 4.640 0.004 0.000 0.248 422 D C -1.637 174.935 176.300 0.453 0.000 1.209 422 D CA -0.388 53.822 54.000 0.350 0.000 0.848 422 D CB 2.691 43.573 40.800 0.136 0.000 1.431 422 D HN 0.367 nan 8.370 nan 0.000 0.436 423 L N 1.174 122.570 121.223 0.288 0.000 2.505 423 L HA 0.471 4.814 4.340 0.004 0.000 0.266 423 L C -0.877 176.039 176.870 0.077 0.000 0.954 423 L CA -0.826 54.099 54.840 0.142 0.000 0.852 423 L CB 2.097 44.165 42.059 0.015 0.000 1.282 423 L HN 0.251 nan 8.230 nan 0.000 0.403 424 E N 1.375 121.598 120.200 0.039 0.000 2.283 424 E HA 0.644 4.996 4.350 0.004 0.000 0.271 424 E C -1.246 175.223 176.600 -0.219 0.000 1.031 424 E CA -0.316 56.053 56.400 -0.053 0.000 0.868 424 E CB 2.049 31.758 29.700 0.015 0.000 1.094 424 E HN 0.238 nan 8.360 nan 0.000 0.401 425 V N 3.163 122.917 119.914 -0.266 0.000 2.483 425 V HA 0.178 4.301 4.120 0.004 0.000 0.297 425 V C -0.282 175.603 176.094 -0.349 0.000 1.027 425 V CA -0.997 61.139 62.300 -0.273 0.000 0.855 425 V CB 1.583 33.307 31.823 -0.166 0.000 0.995 425 V HN 0.762 nan 8.190 nan 0.000 0.424 426 E N 4.749 124.777 120.200 -0.287 0.000 2.820 426 E HA -0.069 4.283 4.350 0.004 0.000 0.251 426 E C 0.856 177.330 176.600 -0.209 0.000 0.944 426 E CA 1.550 57.804 56.400 -0.242 0.000 0.955 426 E CB 0.247 29.840 29.700 -0.178 0.000 0.904 426 E HN 0.839 nan 8.360 nan 0.000 0.513 427 E N 2.319 122.398 120.200 -0.200 0.000 3.125 427 E HA -0.396 3.957 4.350 0.004 0.000 0.382 427 E C 1.274 177.862 176.600 -0.021 0.000 1.439 427 E CA 1.637 57.990 56.400 -0.079 0.000 1.240 427 E CB -1.428 28.239 29.700 -0.056 0.000 1.589 427 E HN 0.650 nan 8.360 nan 0.000 0.491 428 L N 0.283 121.504 121.223 -0.003 0.000 2.186 428 L HA -0.293 4.049 4.340 0.004 0.000 0.221 428 L C 1.464 178.446 176.870 0.186 0.000 1.087 428 L CA 2.262 57.151 54.840 0.081 0.000 0.794 428 L CB -0.825 41.273 42.059 0.065 0.000 0.893 428 L HN 0.540 nan 8.230 nan 0.000 0.442 429 H N -0.223 118.860 119.070 0.022 0.000 2.969 429 H HA -0.126 4.433 4.556 0.004 0.000 0.269 429 H C 0.150 175.490 175.328 0.021 0.000 1.230 429 H CA 0.975 57.020 56.048 -0.005 0.000 1.123 429 H CB -1.755 28.001 29.762 -0.011 0.000 1.289 429 H HN 0.618 nan 8.280 nan 0.000 0.364 430 T N -1.570 113.075 114.554 0.152 0.000 2.843 430 T HA 0.720 5.073 4.350 0.004 0.000 0.302 430 T C 0.061 174.858 174.700 0.162 0.000 1.232 430 T CA -0.708 61.519 62.100 0.212 0.000 1.009 430 T CB 3.126 72.243 68.868 0.414 0.000 1.254 430 T HN 0.351 nan 8.240 nan 0.000 0.504 431 L N -1.281 120.053 121.223 0.185 0.000 2.359 431 L HA 0.990 5.332 4.340 0.004 0.000 0.256 431 L C -1.497 175.472 176.870 0.165 0.000 1.026 431 L CA -1.452 53.473 54.840 0.142 0.000 0.828 431 L CB 1.954 44.073 42.059 0.100 0.000 1.406 431 L HN 0.508 nan 8.230 nan 0.000 0.413 432 V N 1.862 121.862 119.914 0.144 0.000 2.333 432 V HA 0.753 4.875 4.120 0.004 0.000 0.274 432 V C 0.323 176.495 176.094 0.131 0.000 1.028 432 V CA 0.028 62.411 62.300 0.138 0.000 0.851 432 V CB 0.988 32.899 31.823 0.146 0.000 1.000 432 V HN 0.902 nan 8.190 nan 0.000 0.456 433 A N 4.081 126.964 122.820 0.105 0.000 2.330 433 A HA 0.763 5.086 4.320 0.004 0.000 0.313 433 A C 0.391 178.014 177.584 0.064 0.000 1.124 433 A CA -0.409 51.681 52.037 0.089 0.000 0.774 433 A CB 0.774 19.815 19.000 0.068 0.000 1.198 433 A HN 0.783 nan 8.150 nan 0.000 0.465 434 E N 1.141 121.381 120.200 0.067 0.000 2.440 434 E HA -0.268 4.085 4.350 0.004 0.000 0.246 434 E C 1.072 177.682 176.600 0.017 0.000 1.165 434 E CA 1.868 58.292 56.400 0.040 0.000 0.726 434 E CB -1.771 27.945 29.700 0.028 0.000 1.271 434 E HN 2.274 nan 8.360 nan 0.000 0.397 435 G N -1.905 106.909 108.800 0.024 0.000 2.189 435 G HA2 -0.381 3.581 3.960 0.004 0.000 0.267 435 G HA3 -0.381 3.581 3.960 0.004 0.000 0.267 435 G C 0.405 175.306 174.900 0.002 0.000 0.975 435 G CA 0.444 45.543 45.100 -0.002 0.000 0.644 435 G HN 0.388 nan 8.290 nan 0.000 0.537 436 V N 1.223 121.149 119.914 0.020 0.000 2.427 436 V HA 0.544 4.666 4.120 0.004 0.000 0.286 436 V C 0.919 177.052 176.094 0.065 0.000 1.034 436 V CA -0.839 61.475 62.300 0.024 0.000 0.893 436 V CB 1.898 33.731 31.823 0.017 0.000 0.982 436 V HN 0.223 nan 8.190 nan 0.000 0.452 437 V N 6.396 126.347 119.914 0.061 0.000 2.521 437 V HA 0.334 4.456 4.120 0.004 0.000 0.286 437 V C 0.206 176.429 176.094 0.216 0.000 1.034 437 V CA 0.314 62.683 62.300 0.115 0.000 1.045 437 V CB 1.110 32.963 31.823 0.050 0.000 0.974 437 V HN 0.778 nan 8.190 nan 0.000 0.480 438 V N 2.401 122.524 119.914 0.350 0.000 3.130 438 V HA 0.572 4.694 4.120 0.004 0.000 0.310 438 V C 0.034 176.524 176.094 0.659 0.000 1.158 438 V CA -0.921 61.714 62.300 0.559 0.000 1.029 438 V CB 1.774 33.823 31.823 0.376 0.000 1.057 438 V HN 0.868 nan 8.190 nan 0.000 0.436 439 H N 0.000 119.324 119.070 0.423 0.000 2.539 439 H HA 0.000 4.558 4.556 0.003 0.000 0.296 439 H CA 0.000 55.945 56.048 -0.171 0.000 1.023 439 H CB 0.000 29.387 29.762 -0.626 0.000 1.292 439 H HN 0.000 nan 8.280 nan 0.000 0.496