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 2cak_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALDTTWKEAT LPQVKAMLQK DTGKVSGDTV TYSGKTVHVV AAAVLPGFPF DATA SEQUENCE PSFEVHGKKN PTLDIPGGAT VDVTFINTNK GFGHSFDITQ KVPPYAVMPV DATA SEQUENCE IDPIVAGTGF SPVPKDGKFG YTNFTWHPTA GTYYYVCQIP GHAATGMFGK DATA SEQUENCE IIVK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.534 177.584 -0.083 0.000 1.274 2 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 3 L N 0.570 121.736 121.223 -0.096 0.000 2.456 3 L HA 0.378 4.741 4.340 0.038 0.000 0.257 3 L C 0.441 177.222 176.870 -0.148 0.000 1.162 3 L CA -0.646 54.102 54.840 -0.152 0.000 0.808 3 L CB 0.491 42.461 42.059 -0.149 0.000 1.136 3 L HN 0.375 nan 8.230 nan 0.000 0.466 4 D N 0.248 120.512 120.400 -0.226 0.000 2.339 4 D HA 0.061 4.724 4.640 0.038 0.000 0.256 4 D C 0.399 176.564 176.300 -0.226 0.000 1.214 4 D CA -0.108 53.756 54.000 -0.227 0.000 0.877 4 D CB 0.841 41.472 40.800 -0.282 0.000 1.111 4 D HN 0.579 nan 8.370 nan 0.000 0.478 5 T N -0.100 114.352 114.554 -0.170 0.000 3.339 5 T HA 0.214 4.587 4.350 0.038 0.000 0.292 5 T C 0.078 174.697 174.700 -0.134 0.000 1.012 5 T CA -0.539 61.544 62.100 -0.027 0.000 0.937 5 T CB -0.169 68.768 68.868 0.115 0.000 1.164 5 T HN 0.199 nan 8.240 nan 0.000 0.509 6 T N 2.545 116.851 114.554 -0.413 0.000 2.756 6 T HA 0.545 4.918 4.350 0.038 0.000 0.290 6 T C -1.251 173.142 174.700 -0.511 0.000 0.985 6 T CA -0.508 61.417 62.100 -0.292 0.000 0.955 6 T CB 0.497 69.258 68.868 -0.178 0.000 0.930 6 T HN 0.445 nan 8.240 nan 0.000 0.451 7 W N 2.337 123.610 121.300 -0.046 0.000 2.761 7 W HA 0.615 5.296 4.660 0.036 0.000 0.340 7 W C 0.273 176.683 176.519 -0.182 0.000 1.072 7 W CA -0.990 56.293 57.345 -0.102 0.000 1.215 7 W CB 1.439 30.884 29.460 -0.026 0.000 1.420 7 W HN 0.345 nan 8.180 nan 0.000 0.519 8 K N 1.265 121.563 120.400 -0.170 0.000 2.313 8 K HA 0.526 4.869 4.320 0.038 0.000 0.235 8 K C -0.595 175.945 176.600 -0.100 0.000 1.035 8 K CA -1.110 55.022 56.287 -0.259 0.000 0.868 8 K CB 1.706 33.889 32.500 -0.528 0.000 1.232 8 K HN 0.258 nan 8.250 nan 0.000 0.459 9 E N 0.454 120.715 120.200 0.101 0.000 2.222 9 E HA 0.534 4.907 4.350 0.038 0.000 0.267 9 E C -1.318 175.494 176.600 0.354 0.000 0.884 9 E CA -0.772 55.767 56.400 0.233 0.000 0.764 9 E CB 2.171 31.944 29.700 0.120 0.000 1.169 9 E HN 0.649 nan 8.360 nan 0.000 0.413 10 A N 1.658 124.701 122.820 0.372 0.000 2.401 10 A HA 0.646 4.988 4.320 0.038 0.000 0.310 10 A C 0.151 177.883 177.584 0.247 0.000 1.075 10 A CA -0.687 51.509 52.037 0.265 0.000 0.746 10 A CB 1.103 20.176 19.000 0.120 0.000 1.277 10 A HN 0.594 nan 8.150 nan 0.000 0.425 11 T N -0.252 114.404 114.554 0.170 0.000 2.788 11 T HA 0.343 4.715 4.350 0.038 0.000 0.287 11 T C 1.155 175.982 174.700 0.212 0.000 1.007 11 T CA -0.106 62.103 62.100 0.183 0.000 1.005 11 T CB 0.393 69.322 68.868 0.102 0.000 1.012 11 T HN 0.785 nan 8.240 nan 0.000 0.530 12 L N 1.597 122.964 121.223 0.239 0.000 2.017 12 L HA 0.138 4.501 4.340 0.038 0.000 0.208 12 L C -0.836 176.049 176.870 0.024 0.000 1.073 12 L CA 1.685 56.601 54.840 0.127 0.000 0.745 12 L CB -1.667 40.483 42.059 0.152 0.000 0.894 12 L HN 0.546 nan 8.230 nan 0.000 0.432 13 P HA -0.172 nan 4.420 nan 0.000 0.218 13 P C 1.450 178.732 177.300 -0.030 0.000 1.149 13 P CA 1.382 64.479 63.100 -0.006 0.000 0.817 13 P CB -0.061 31.642 31.700 0.005 0.000 0.785 14 Q N -0.705 119.081 119.800 -0.023 0.000 2.119 14 Q HA -0.077 4.286 4.340 0.038 0.000 0.201 14 Q C 2.142 178.067 176.000 -0.124 0.000 0.972 14 Q CA 1.115 56.880 55.803 -0.064 0.000 0.847 14 Q CB -0.702 28.010 28.738 -0.044 0.000 0.903 14 Q HN 0.083 nan 8.270 nan 0.000 0.433 15 V N 1.507 121.351 119.914 -0.116 0.000 2.287 15 V HA -0.280 3.862 4.120 0.038 0.000 0.248 15 V C 2.165 178.161 176.094 -0.163 0.000 1.053 15 V CA 1.658 63.850 62.300 -0.180 0.000 1.027 15 V CB -0.460 31.218 31.823 -0.242 0.000 0.646 15 V HN 0.284 nan 8.190 nan 0.000 0.447 16 K N 0.369 120.694 120.400 -0.125 0.000 2.097 16 K HA -0.108 4.235 4.320 0.038 0.000 0.206 16 K C 2.278 178.816 176.600 -0.104 0.000 1.049 16 K CA 1.611 57.835 56.287 -0.104 0.000 0.933 16 K CB -0.794 31.662 32.500 -0.072 0.000 0.717 16 K HN 0.495 nan 8.250 nan 0.000 0.442 17 A N 1.223 123.983 122.820 -0.100 0.000 1.933 17 A HA -0.114 4.229 4.320 0.038 0.000 0.218 17 A C 2.245 179.755 177.584 -0.124 0.000 1.175 17 A CA 1.456 53.434 52.037 -0.099 0.000 0.628 17 A CB -0.378 18.570 19.000 -0.086 0.000 0.814 17 A HN 0.205 nan 8.150 nan 0.000 0.444 18 M N -0.736 118.771 119.600 -0.155 0.000 2.200 18 M HA -0.010 4.493 4.480 0.038 0.000 0.265 18 M C 1.996 178.205 176.300 -0.152 0.000 1.066 18 M CA 1.061 56.257 55.300 -0.173 0.000 1.127 18 M CB -0.437 32.019 32.600 -0.239 0.000 1.379 18 M HN 0.349 nan 8.290 nan 0.000 0.420 19 L N -0.326 120.807 121.223 -0.149 0.000 2.131 19 L HA -0.218 4.145 4.340 0.038 0.000 0.210 19 L C 2.541 179.312 176.870 -0.166 0.000 1.092 19 L CA 1.102 55.854 54.840 -0.146 0.000 0.759 19 L CB -0.729 41.247 42.059 -0.138 0.000 0.903 19 L HN 0.249 nan 8.230 nan 0.000 0.435 20 Q N -0.753 118.956 119.800 -0.151 0.000 2.488 20 Q HA -0.050 4.313 4.340 0.038 0.000 0.211 20 Q C 1.454 177.371 176.000 -0.138 0.000 0.967 20 Q CA 0.656 56.365 55.803 -0.156 0.000 0.926 20 Q CB -0.167 28.505 28.738 -0.111 0.000 0.992 20 Q HN 0.402 nan 8.270 nan 0.000 0.506 21 K N 0.735 121.061 120.400 -0.123 0.000 2.372 21 K HA 0.160 4.502 4.320 0.038 0.000 0.200 21 K C 0.094 176.670 176.600 -0.040 0.000 1.022 21 K CA -0.157 56.071 56.287 -0.099 0.000 1.125 21 K CB -0.034 32.382 32.500 -0.141 0.000 0.855 21 K HN 0.390 nan 8.250 nan 0.000 0.524 22 D N 1.894 122.276 120.400 -0.029 0.000 2.417 22 D HA -0.046 4.617 4.640 0.038 0.000 0.250 22 D C 0.385 176.807 176.300 0.203 0.000 1.166 22 D CA 0.570 54.642 54.000 0.121 0.000 0.881 22 D CB 1.120 41.990 40.800 0.117 0.000 1.164 22 D HN 0.164 nan 8.370 nan 0.000 0.467 23 T N 0.700 115.424 114.554 0.284 0.000 3.163 23 T HA 0.304 4.676 4.350 0.038 0.000 0.252 23 T C 0.904 175.647 174.700 0.071 0.000 1.056 23 T CA -0.533 61.689 62.100 0.204 0.000 0.947 23 T CB 0.333 69.330 68.868 0.214 0.000 1.016 23 T HN 0.292 nan 8.240 nan 0.000 0.554 24 G N 0.787 109.505 108.800 -0.136 0.000 2.562 24 G HA2 0.531 4.514 3.960 0.038 0.000 0.275 24 G HA3 0.531 4.514 3.960 0.038 0.000 0.275 24 G C -0.950 173.630 174.900 -0.532 0.000 1.196 24 G CA -0.932 43.713 45.100 -0.758 0.000 0.908 24 G HN 0.426 nan 8.290 nan 0.000 0.524 25 K N -0.031 120.060 120.400 -0.515 0.000 2.323 25 K HA 0.511 4.854 4.320 0.038 0.000 0.259 25 K C -0.647 175.725 176.600 -0.379 0.000 0.947 25 K CA -0.537 55.519 56.287 -0.386 0.000 0.819 25 K CB 1.783 34.155 32.500 -0.213 0.000 1.109 25 K HN 0.226 nan 8.250 nan 0.000 0.429 26 V N 2.864 122.558 119.914 -0.366 0.000 2.546 26 V HA 0.427 4.569 4.120 0.038 0.000 0.284 26 V C -0.294 175.724 176.094 -0.127 0.000 1.050 26 V CA -0.482 61.676 62.300 -0.236 0.000 0.981 26 V CB 1.378 33.089 31.823 -0.188 0.000 0.990 26 V HN 0.801 nan 8.190 nan 0.000 0.474 27 S N 2.882 118.532 115.700 -0.084 0.000 2.736 27 S HA 0.644 5.137 4.470 0.038 0.000 0.285 27 S C 0.412 175.000 174.600 -0.021 0.000 1.163 27 S CA 0.407 58.579 58.200 -0.045 0.000 1.025 27 S CB 0.781 63.957 63.200 -0.041 0.000 1.030 27 S HN 1.656 nan 8.310 nan 0.000 0.486 28 G N 4.627 113.423 108.800 -0.007 0.000 2.629 28 G HA2 -0.304 3.679 3.960 0.038 0.000 0.313 28 G HA3 -0.304 3.679 3.960 0.038 0.000 0.313 28 G C 0.154 175.065 174.900 0.019 0.000 1.217 28 G CA 0.846 45.951 45.100 0.009 0.000 0.994 28 G HN 0.721 nan 8.290 nan 0.000 0.549 29 D N 1.150 121.567 120.400 0.028 0.000 2.615 29 D HA 0.466 5.128 4.640 0.038 0.000 0.236 29 D C 0.352 176.681 176.300 0.048 0.000 1.233 29 D CA 0.590 54.617 54.000 0.044 0.000 0.829 29 D CB -0.056 40.775 40.800 0.052 0.000 1.024 29 D HN 0.387 nan 8.370 nan 0.000 0.490 30 T N -0.541 114.028 114.554 0.025 0.000 2.863 30 T HA 0.499 4.872 4.350 0.038 0.000 0.285 30 T C -0.538 174.146 174.700 -0.026 0.000 1.009 30 T CA -0.622 61.493 62.100 0.025 0.000 0.989 30 T CB 2.164 71.044 68.868 0.020 0.000 1.004 30 T HN -0.237 nan 8.240 nan 0.000 0.455 31 V N 3.131 123.031 119.914 -0.023 0.000 2.409 31 V HA 0.477 4.620 4.120 0.038 0.000 0.291 31 V C 0.094 176.067 176.094 -0.202 0.000 1.020 31 V CA -0.710 61.487 62.300 -0.172 0.000 0.848 31 V CB 1.625 33.355 31.823 -0.154 0.000 0.990 31 V HN 0.978 nan 8.190 nan 0.000 0.430 32 T N 5.049 119.421 114.554 -0.303 0.000 2.771 32 T HA 0.642 5.015 4.350 0.038 0.000 0.281 32 T C -0.848 173.652 174.700 -0.333 0.000 0.982 32 T CA -0.158 61.832 62.100 -0.185 0.000 0.978 32 T CB 0.614 69.423 68.868 -0.099 0.000 0.930 32 T HN 0.425 nan 8.240 nan 0.000 0.447 33 Y N 1.394 121.678 120.300 -0.027 0.000 2.457 33 Y HA 0.621 5.192 4.550 0.035 0.000 0.333 33 Y C 0.839 176.721 175.900 -0.030 0.000 1.119 33 Y CA -0.729 57.355 58.100 -0.027 0.000 1.143 33 Y CB 1.758 40.200 38.460 -0.031 0.000 1.230 33 Y HN 0.708 nan 8.280 nan 0.000 0.469 34 S N 0.198 115.969 115.700 0.118 0.000 2.556 34 S HA 0.915 5.408 4.470 0.038 0.000 0.271 34 S C -0.411 174.217 174.600 0.046 0.000 1.135 34 S CA -0.379 57.853 58.200 0.054 0.000 0.858 34 S CB 1.797 65.008 63.200 0.019 0.000 1.114 34 S HN 1.622 nan 8.310 nan 0.000 0.468 35 G N 1.444 110.256 108.800 0.020 0.000 2.525 35 G HA2 -0.017 3.966 3.960 0.038 0.000 0.685 35 G HA3 -0.017 3.966 3.960 0.038 0.000 0.685 35 G C -0.044 174.850 174.900 -0.010 0.000 1.290 35 G CA 0.067 45.172 45.100 0.010 0.000 0.915 35 G HN 1.022 nan 8.290 nan 0.000 0.548 36 K N -1.025 119.366 120.400 -0.014 0.000 2.116 36 K HA 0.242 4.584 4.320 0.038 0.000 0.203 36 K C 1.005 177.570 176.600 -0.058 0.000 1.052 36 K CA 2.032 58.301 56.287 -0.029 0.000 0.952 36 K CB 0.056 32.547 32.500 -0.015 0.000 0.729 36 K HN 0.627 nan 8.250 nan 0.000 0.446 37 T N 1.648 116.167 114.554 -0.059 0.000 2.840 37 T HA 0.413 4.785 4.350 0.038 0.000 0.287 37 T C -1.254 173.376 174.700 -0.116 0.000 0.991 37 T CA -0.717 61.312 62.100 -0.118 0.000 0.964 37 T CB 1.595 70.403 68.868 -0.101 0.000 0.954 37 T HN 0.103 nan 8.240 nan 0.000 0.438 38 V N 0.835 120.627 119.914 -0.204 0.000 2.715 38 V HA 0.657 4.800 4.120 0.038 0.000 0.310 38 V C -0.859 175.042 176.094 -0.321 0.000 1.054 38 V CA -0.797 61.422 62.300 -0.135 0.000 0.928 38 V CB 1.870 33.638 31.823 -0.092 0.000 1.007 38 V HN 0.876 nan 8.190 nan 0.000 0.437 39 H N 2.503 121.545 119.070 -0.047 0.000 2.708 39 H HA 0.534 5.113 4.556 0.037 0.000 0.320 39 H C -1.033 174.260 175.328 -0.058 0.000 0.991 39 H CA -0.282 55.717 56.048 -0.082 0.000 1.243 39 H CB 1.984 31.723 29.762 -0.038 0.000 1.446 39 H HN 0.644 nan 8.280 nan 0.000 0.502 40 V N 5.044 124.872 119.914 -0.144 0.000 2.383 40 V HA 0.149 4.291 4.120 0.038 0.000 0.275 40 V C 0.258 176.278 176.094 -0.124 0.000 1.036 40 V CA -0.582 61.622 62.300 -0.160 0.000 0.889 40 V CB 1.528 33.125 31.823 -0.376 0.000 0.985 40 V HN 0.413 nan 8.190 nan 0.000 0.459 41 V N 4.765 124.654 119.914 -0.043 0.000 2.376 41 V HA 0.771 4.914 4.120 0.038 0.000 0.287 41 V C 0.262 176.309 176.094 -0.079 0.000 1.015 41 V CA -0.451 61.799 62.300 -0.084 0.000 0.834 41 V CB 1.376 33.158 31.823 -0.069 0.000 1.001 41 V HN 0.954 nan 8.190 nan 0.000 0.428 42 A N 4.009 126.765 122.820 -0.107 0.000 2.350 42 A HA 1.006 5.348 4.320 0.038 0.000 0.324 42 A C -0.117 177.546 177.584 0.130 0.000 1.118 42 A CA -0.306 51.724 52.037 -0.011 0.000 0.783 42 A CB 1.689 20.599 19.000 -0.149 0.000 1.236 42 A HN 1.298 nan 8.150 nan 0.000 0.457 43 A N 0.733 123.654 122.820 0.168 0.000 2.401 43 A HA 0.799 5.142 4.320 0.038 0.000 0.310 43 A C -0.040 177.711 177.584 0.278 0.000 1.075 43 A CA -0.042 52.061 52.037 0.110 0.000 0.746 43 A CB 1.318 20.287 19.000 -0.050 0.000 1.277 43 A HN 2.200 nan 8.150 nan 0.000 0.425 44 A N 1.287 124.241 122.820 0.223 0.000 2.279 44 A HA 0.545 4.888 4.320 0.038 0.000 0.306 44 A C 0.304 177.852 177.584 -0.059 0.000 1.300 44 A CA -0.029 52.052 52.037 0.073 0.000 0.925 44 A CB -0.765 18.287 19.000 0.087 0.000 1.152 44 A HN 2.075 nan 8.150 nan 0.000 0.544 45 V N 3.422 123.263 119.914 -0.122 0.000 5.842 45 V HA -0.218 3.925 4.120 0.038 0.000 0.251 45 V C 0.493 176.616 176.094 0.049 0.000 0.667 45 V CA 0.556 62.841 62.300 -0.025 0.000 0.844 45 V CB -2.235 29.614 31.823 0.042 0.000 0.924 45 V HN 0.761 nan 8.190 nan 0.000 0.443 46 L N 4.000 125.220 121.223 -0.005 0.000 2.483 46 L HA 0.239 4.602 4.340 0.038 0.000 0.276 46 L C -1.411 175.593 176.870 0.224 0.000 1.213 46 L CA -1.275 53.597 54.840 0.054 0.000 0.843 46 L CB 0.381 42.423 42.059 -0.029 0.000 1.107 46 L HN 0.287 nan 8.230 nan 0.000 0.487 47 P HA 0.000 nan 4.420 nan 0.000 0.261 47 P C 0.647 178.051 177.300 0.172 0.000 1.183 47 P CA 0.979 64.168 63.100 0.149 0.000 0.761 47 P CB 0.619 32.374 31.700 0.092 0.000 0.785 48 G N 1.649 110.516 108.800 0.112 0.000 2.217 48 G HA2 -0.257 3.726 3.960 0.038 0.000 0.246 48 G HA3 -0.257 3.726 3.960 0.038 0.000 0.246 48 G C 0.043 174.904 174.900 -0.065 0.000 0.990 48 G CA -0.528 44.571 45.100 -0.002 0.000 0.627 48 G HN 0.406 nan 8.290 nan 0.000 0.522 49 F N 1.873 121.838 119.950 0.025 0.000 2.378 49 F HA 0.577 5.122 4.527 0.030 0.000 0.325 49 F C -1.489 174.325 175.800 0.023 0.000 1.097 49 F CA -2.074 55.937 58.000 0.019 0.000 1.079 49 F CB 0.774 39.784 39.000 0.016 0.000 1.240 49 F HN -0.163 nan 8.300 nan 0.000 0.519 50 P HA -0.014 nan 4.420 nan 0.000 0.268 50 P C -0.893 176.463 177.300 0.092 0.000 1.205 50 P CA -0.002 63.167 63.100 0.115 0.000 0.771 50 P CB 0.227 31.968 31.700 0.069 0.000 0.858 51 F N 5.235 125.154 119.950 -0.052 0.000 2.396 51 F HA 0.462 5.014 4.527 0.042 0.000 0.343 51 F C -1.886 173.812 175.800 -0.170 0.000 1.104 51 F CA -2.057 55.859 58.000 -0.141 0.000 1.161 51 F CB 0.567 39.473 39.000 -0.157 0.000 1.146 51 F HN 0.245 nan 8.300 nan 0.000 0.522 52 P HA 0.425 nan 4.420 nan 0.000 0.294 52 P C -1.797 175.133 177.300 -0.616 0.000 1.294 52 P CA -0.436 61.930 63.100 -1.223 0.000 0.827 52 P CB 1.723 32.426 31.700 -1.662 0.000 0.992 53 S N 1.035 116.407 115.700 -0.545 0.000 2.565 53 S HA 0.683 5.176 4.470 0.038 0.000 0.269 53 S C -1.225 173.151 174.600 -0.373 0.000 1.153 53 S CA -0.785 57.206 58.200 -0.347 0.000 0.835 53 S CB 0.620 63.740 63.200 -0.134 0.000 1.122 53 S HN 0.125 nan 8.310 nan 0.000 0.462 54 F N 0.911 120.855 119.950 -0.009 0.000 2.422 54 F HA 0.711 5.257 4.527 0.032 0.000 0.333 54 F C 0.474 176.274 175.800 -0.000 0.000 1.095 54 F CA -0.442 57.611 58.000 0.088 0.000 1.038 54 F CB 1.565 40.765 39.000 0.332 0.000 1.156 54 F HN 0.574 nan 8.300 nan 0.000 0.483 55 E N 1.328 121.595 120.200 0.111 0.000 2.187 55 E HA 0.661 5.034 4.350 0.038 0.000 0.268 55 E C -1.311 175.292 176.600 0.004 0.000 0.896 55 E CA -0.511 55.820 56.400 -0.115 0.000 0.766 55 E CB 2.027 31.416 29.700 -0.518 0.000 1.142 55 E HN 0.273 nan 8.360 nan 0.000 0.408 56 V N 3.276 123.210 119.914 0.034 0.000 2.577 56 V HA 0.243 4.386 4.120 0.038 0.000 0.303 56 V C -0.176 175.993 176.094 0.126 0.000 1.042 56 V CA -0.793 61.547 62.300 0.067 0.000 0.872 56 V CB 1.306 33.182 31.823 0.088 0.000 0.998 56 V HN 0.968 nan 8.190 nan 0.000 0.423 57 H N 3.577 122.645 119.070 -0.004 0.000 2.713 57 H HA -0.203 4.380 4.556 0.044 0.000 0.311 57 H C 1.371 176.700 175.328 0.002 0.000 1.175 57 H CA 1.438 57.482 56.048 -0.007 0.000 1.143 57 H CB -0.758 28.993 29.762 -0.019 0.000 1.434 57 H HN 1.622 nan 8.280 nan 0.000 0.418 58 G N 0.114 108.938 108.800 0.040 0.000 2.203 58 G HA2 -0.328 3.655 3.960 0.038 0.000 0.263 58 G HA3 -0.328 3.655 3.960 0.038 0.000 0.263 58 G C 0.018 175.008 174.900 0.150 0.000 1.012 58 G CA 0.719 45.861 45.100 0.070 0.000 0.749 58 G HN 0.448 nan 8.290 nan 0.000 0.512 59 K N -0.172 120.283 120.400 0.093 0.000 2.259 59 K HA 0.453 4.796 4.320 0.038 0.000 0.249 59 K C 0.023 176.666 176.600 0.072 0.000 0.942 59 K CA -0.973 55.396 56.287 0.137 0.000 0.816 59 K CB 1.945 34.518 32.500 0.123 0.000 1.155 59 K HN 0.232 nan 8.250 nan 0.000 0.428 60 K N 2.526 123.014 120.400 0.147 0.000 2.312 60 K HA 0.053 4.396 4.320 0.038 0.000 0.287 60 K C -0.431 176.237 176.600 0.113 0.000 1.062 60 K CA -0.029 56.328 56.287 0.116 0.000 0.934 60 K CB 0.211 32.828 32.500 0.195 0.000 1.027 60 K HN 0.461 nan 8.250 nan 0.000 0.478 61 N N 2.722 121.515 118.700 0.155 0.000 2.699 61 N HA -0.142 4.620 4.740 0.038 0.000 0.256 61 N C -2.528 173.088 175.510 0.177 0.000 0.993 61 N CA 0.624 53.783 53.050 0.182 0.000 0.759 61 N CB -1.168 37.309 38.487 -0.018 0.000 0.906 61 N HN 0.570 nan 8.380 nan 0.000 0.541 62 P HA 0.103 nan 4.420 nan 0.000 0.274 62 P C -0.026 177.420 177.300 0.243 0.000 1.231 62 P CA -0.021 63.190 63.100 0.186 0.000 0.790 62 P CB 0.679 32.473 31.700 0.156 0.000 0.951 63 T N 2.701 117.356 114.554 0.169 0.000 2.834 63 T HA 0.253 4.626 4.350 0.038 0.000 0.298 63 T C 0.335 175.151 174.700 0.193 0.000 0.966 63 T CA -0.003 62.203 62.100 0.176 0.000 1.141 63 T CB -0.266 68.670 68.868 0.113 0.000 0.905 63 T HN 0.173 nan 8.240 nan 0.000 0.535 64 L N 3.693 125.062 121.223 0.243 0.000 2.282 64 L HA 0.469 4.832 4.340 0.038 0.000 0.288 64 L C -0.215 176.788 176.870 0.222 0.000 1.033 64 L CA -0.901 54.104 54.840 0.276 0.000 0.807 64 L CB 1.058 43.284 42.059 0.278 0.000 1.209 64 L HN 0.488 nan 8.230 nan 0.000 0.423 65 D N 4.172 124.706 120.400 0.223 0.000 2.349 65 D HA 0.565 5.228 4.640 0.038 0.000 0.232 65 D C -0.437 175.979 176.300 0.193 0.000 1.071 65 D CA 0.042 54.135 54.000 0.155 0.000 0.832 65 D CB 1.828 42.683 40.800 0.092 0.000 1.086 65 D HN 0.247 nan 8.370 nan 0.000 0.504 66 I N 3.853 124.488 120.570 0.108 0.000 2.474 66 I HA 0.328 4.521 4.170 0.038 0.000 0.294 66 I C -2.236 173.877 176.117 -0.007 0.000 1.005 66 I CA -2.376 58.944 61.300 0.035 0.000 1.113 66 I CB 2.420 40.368 38.000 -0.086 0.000 1.289 66 I HN 0.046 nan 8.210 nan 0.000 0.436 67 P HA 0.116 nan 4.420 nan 0.000 0.275 67 P C 0.008 177.269 177.300 -0.066 0.000 1.228 67 P CA -0.170 62.914 63.100 -0.027 0.000 0.786 67 P CB 0.557 32.247 31.700 -0.016 0.000 0.927 68 G N 0.726 109.497 108.800 -0.049 0.000 2.432 68 G HA2 0.324 4.307 3.960 0.038 0.000 0.239 68 G HA3 0.324 4.307 3.960 0.038 0.000 0.239 68 G C 1.044 175.903 174.900 -0.068 0.000 1.291 68 G CA 0.265 45.328 45.100 -0.061 0.000 0.863 68 G HN 0.859 nan 8.290 nan 0.000 0.560 69 G N 0.368 109.116 108.800 -0.087 0.000 2.199 69 G HA2 0.114 4.097 3.960 0.038 0.000 0.254 69 G HA3 0.114 4.097 3.960 0.038 0.000 0.254 69 G C 0.763 175.617 174.900 -0.076 0.000 0.982 69 G CA 0.704 45.766 45.100 -0.063 0.000 0.632 69 G HN 1.947 nan 8.290 nan 0.000 0.529 70 A N 0.129 122.874 122.820 -0.125 0.000 2.351 70 A HA 0.671 5.013 4.320 0.038 0.000 0.257 70 A C 0.707 178.153 177.584 -0.230 0.000 1.087 70 A CA 1.023 52.971 52.037 -0.147 0.000 0.798 70 A CB 0.391 19.299 19.000 -0.154 0.000 1.033 70 A HN 0.727 nan 8.150 nan 0.000 0.488 71 T N 1.687 116.098 114.554 -0.239 0.000 2.794 71 T HA 0.428 4.800 4.350 0.038 0.000 0.296 71 T C -0.185 174.274 174.700 -0.402 0.000 0.949 71 T CA -0.048 61.797 62.100 -0.425 0.000 1.101 71 T CB 0.412 69.103 68.868 -0.295 0.000 0.905 71 T HN 0.400 nan 8.240 nan 0.000 0.516 72 V N 4.582 124.230 119.914 -0.443 0.000 2.347 72 V HA 0.293 4.436 4.120 0.038 0.000 0.280 72 V C -0.276 175.615 176.094 -0.339 0.000 1.021 72 V CA -0.976 61.114 62.300 -0.351 0.000 0.847 72 V CB 1.376 33.064 31.823 -0.225 0.000 0.990 72 V HN 0.775 nan 8.190 nan 0.000 0.444 73 D N 4.051 124.183 120.400 -0.448 0.000 2.359 73 D HA 0.413 5.076 4.640 0.038 0.000 0.230 73 D C -0.317 175.724 176.300 -0.432 0.000 1.118 73 D CA 0.003 53.736 54.000 -0.444 0.000 0.844 73 D CB 2.013 42.462 40.800 -0.585 0.000 1.059 73 D HN 0.268 nan 8.370 nan 0.000 0.493 74 V N 2.607 122.162 119.914 -0.598 0.000 2.427 74 V HA 0.393 4.536 4.120 0.038 0.000 0.286 74 V C 0.507 176.273 176.094 -0.547 0.000 1.034 74 V CA -0.444 61.422 62.300 -0.722 0.000 0.893 74 V CB 1.851 32.898 31.823 -1.295 0.000 0.982 74 V HN 0.440 nan 8.190 nan 0.000 0.452 75 T N 5.756 120.124 114.554 -0.309 0.000 2.779 75 T HA 0.558 4.931 4.350 0.038 0.000 0.280 75 T C -0.908 173.743 174.700 -0.081 0.000 0.987 75 T CA -0.160 61.867 62.100 -0.123 0.000 0.966 75 T CB 0.911 69.753 68.868 -0.043 0.000 0.933 75 T HN 0.445 nan 8.240 nan 0.000 0.442 76 F N 4.542 124.430 119.950 -0.104 0.000 2.493 76 F HA 0.721 5.270 4.527 0.036 0.000 0.329 76 F C -1.377 174.564 175.800 0.236 0.000 1.126 76 F CA -1.771 56.215 58.000 -0.024 0.000 0.937 76 F CB 0.671 39.672 39.000 0.003 0.000 1.146 76 F HN 0.432 nan 8.300 nan 0.000 0.442 77 I N 5.593 125.886 120.570 -0.461 0.000 2.465 77 I HA 0.291 4.484 4.170 0.038 0.000 0.291 77 I C -0.636 175.172 176.117 -0.516 0.000 1.014 77 I CA -0.730 60.390 61.300 -0.299 0.000 1.093 77 I CB 1.992 39.911 38.000 -0.135 0.000 1.267 77 I HN 0.606 nan 8.210 nan 0.000 0.431 78 N N 4.185 122.720 118.700 -0.275 0.000 2.527 78 N HA 0.163 4.926 4.740 0.038 0.000 0.236 78 N C 0.490 176.087 175.510 0.144 0.000 0.999 78 N CA -0.243 52.766 53.050 -0.069 0.000 0.935 78 N CB 0.963 39.482 38.487 0.054 0.000 1.132 78 N HN 0.787 nan 8.380 nan 0.000 0.511 79 T N -0.430 114.179 114.554 0.092 0.000 3.086 79 T HA 0.065 4.438 4.350 0.038 0.000 0.250 79 T C 0.440 175.298 174.700 0.263 0.000 1.074 79 T CA -0.252 61.893 62.100 0.074 0.000 0.988 79 T CB -0.226 68.527 68.868 -0.192 0.000 0.988 79 T HN 0.302 nan 8.240 nan 0.000 0.530 80 N N 2.361 121.259 118.700 0.329 0.000 2.462 80 N HA 0.217 4.980 4.740 0.038 0.000 0.242 80 N C -0.628 175.121 175.510 0.399 0.000 1.010 80 N CA -0.466 52.820 53.050 0.393 0.000 0.939 80 N CB 0.588 39.397 38.487 0.537 0.000 1.127 80 N HN 0.272 nan 8.380 nan 0.000 0.509 81 K N 1.910 122.502 120.400 0.320 0.000 2.489 81 K HA 0.194 4.537 4.320 0.038 0.000 0.278 81 K C 0.962 177.683 176.600 0.202 0.000 1.000 81 K CA 0.809 57.222 56.287 0.210 0.000 1.012 81 K CB 0.341 32.930 32.500 0.148 0.000 0.903 81 K HN 0.816 nan 8.250 nan 0.000 0.485 82 G N 2.248 111.059 108.800 0.019 0.000 2.195 82 G HA2 -0.264 3.718 3.960 0.038 0.000 0.246 82 G HA3 -0.264 3.718 3.960 0.038 0.000 0.246 82 G C -0.315 174.228 174.900 -0.595 0.000 0.984 82 G CA -0.338 44.595 45.100 -0.278 0.000 0.633 82 G HN 0.487 nan 8.290 nan 0.000 0.525 83 F N -0.108 119.842 119.950 -0.000 0.000 2.565 83 F HA 0.635 5.187 4.527 0.042 0.000 0.313 83 F C 0.737 176.457 175.800 -0.133 0.000 1.091 83 F CA -0.297 57.643 58.000 -0.101 0.000 0.915 83 F CB 2.344 41.240 39.000 -0.173 0.000 1.208 83 F HN 0.146 nan 8.300 nan 0.000 0.453 84 G N 1.869 110.673 108.800 0.007 0.000 4.403 84 G HA2 0.183 4.166 3.960 0.038 0.000 0.297 84 G HA3 0.183 4.166 3.960 0.038 0.000 0.297 84 G C -0.325 174.716 174.900 0.235 0.000 1.325 84 G CA -0.334 44.802 45.100 0.060 0.000 1.378 84 G HN 0.559 nan 8.290 nan 0.000 0.595 85 H N 0.805 120.126 119.070 0.418 0.000 2.836 85 H HA 0.203 4.784 4.556 0.042 0.000 0.368 85 H C 0.824 176.515 175.328 0.604 0.000 1.164 85 H CA 0.886 57.236 56.048 0.503 0.000 1.425 85 H CB 1.454 31.509 29.762 0.488 0.000 1.414 85 H HN 0.502 nan 8.280 nan 0.000 0.614 86 S N 1.166 117.233 115.700 0.611 0.000 2.689 86 S HA 0.576 5.069 4.470 0.038 0.000 0.306 86 S C -0.861 173.834 174.600 0.158 0.000 1.104 86 S CA -0.929 57.488 58.200 0.361 0.000 0.973 86 S CB 1.986 65.190 63.200 0.007 0.000 1.121 86 S HN 0.504 nan 8.310 nan 0.000 0.523 87 F N 1.097 120.856 119.950 -0.319 0.000 2.577 87 F HA 0.499 5.046 4.527 0.033 0.000 0.344 87 F C -1.515 174.102 175.800 -0.304 0.000 1.145 87 F CA -0.409 57.306 58.000 -0.475 0.000 0.996 87 F CB 1.074 39.429 39.000 -1.074 0.000 1.248 87 F HN 0.623 nan 8.300 nan 0.000 0.447 88 D N 7.160 127.310 120.400 -0.416 0.000 2.780 88 D HA 0.438 5.101 4.640 0.038 0.000 0.242 88 D C -0.567 175.499 176.300 -0.390 0.000 1.135 88 D CA -0.202 53.595 54.000 -0.338 0.000 0.859 88 D CB 3.090 43.741 40.800 -0.249 0.000 1.530 88 D HN 0.386 nan 8.370 nan 0.000 0.493 89 I N 1.107 121.467 120.570 -0.350 0.000 2.336 89 I HA 0.282 4.475 4.170 0.038 0.000 0.292 89 I C 0.553 176.599 176.117 -0.119 0.000 0.991 89 I CA -0.181 60.941 61.300 -0.297 0.000 1.227 89 I CB 1.963 39.616 38.000 -0.578 0.000 1.366 89 I HN 0.107 nan 8.210 nan 0.000 0.466 90 T N 3.357 117.932 114.554 0.035 0.000 2.883 90 T HA 0.316 4.689 4.350 0.038 0.000 0.296 90 T C 0.117 174.962 174.700 0.241 0.000 1.117 90 T CA -0.385 61.784 62.100 0.114 0.000 1.006 90 T CB 1.860 70.758 68.868 0.049 0.000 1.191 90 T HN 0.654 nan 8.240 nan 0.000 0.508 91 Q N 0.492 120.396 119.800 0.174 0.000 2.356 91 Q HA 0.230 4.593 4.340 0.038 0.000 0.205 91 Q C 0.109 176.190 176.000 0.134 0.000 0.901 91 Q CA -0.065 55.809 55.803 0.117 0.000 0.938 91 Q CB 0.393 29.125 28.738 -0.009 0.000 1.081 91 Q HN 0.226 nan 8.270 nan 0.000 0.517 92 K N 1.452 121.920 120.400 0.113 0.000 2.382 92 K HA 0.128 4.471 4.320 0.038 0.000 0.275 92 K C 0.064 176.639 176.600 -0.041 0.000 1.009 92 K CA -0.078 56.237 56.287 0.046 0.000 0.970 92 K CB 0.731 33.270 32.500 0.065 0.000 0.934 92 K HN -0.017 nan 8.250 nan 0.000 0.479 93 V N -0.204 119.530 119.914 -0.300 0.000 2.713 93 V HA 0.546 4.689 4.120 0.038 0.000 0.307 93 V C -2.219 173.181 176.094 -1.156 0.000 1.052 93 V CA -2.355 59.511 62.300 -0.723 0.000 0.967 93 V CB 1.244 32.838 31.823 -0.381 0.000 1.019 93 V HN 0.579 nan 8.190 nan 0.000 0.459 94 P HA 0.356 nan 4.420 nan 0.000 0.272 94 P C -2.640 174.216 177.300 -0.741 0.000 1.230 94 P CA -1.010 61.215 63.100 -1.458 0.000 0.788 94 P CB -0.549 30.422 31.700 -1.215 0.000 0.949 95 P HA 0.236 nan 4.420 nan 0.000 0.278 95 P C -1.012 175.907 177.300 -0.636 0.000 1.238 95 P CA -0.074 62.697 63.100 -0.548 0.000 0.794 95 P CB 0.248 31.804 31.700 -0.241 0.000 0.955 96 Y N 0.428 120.557 120.300 -0.285 0.000 2.308 96 Y HA 0.465 5.035 4.550 0.033 0.000 0.329 96 Y C 1.264 177.100 175.900 -0.105 0.000 1.111 96 Y CA -0.542 57.433 58.100 -0.208 0.000 1.179 96 Y CB 0.647 38.966 38.460 -0.234 0.000 1.201 96 Y HN 0.459 nan 8.280 nan 0.000 0.483 97 A N 2.150 125.012 122.820 0.071 0.000 2.310 97 A HA 0.259 4.602 4.320 0.038 0.000 0.260 97 A C 1.220 178.845 177.584 0.068 0.000 1.112 97 A CA -0.347 51.719 52.037 0.048 0.000 0.804 97 A CB -0.010 19.007 19.000 0.027 0.000 1.081 97 A HN 0.755 nan 8.150 nan 0.000 0.499 98 V N 0.157 120.103 119.914 0.053 0.000 2.343 98 V HA -0.162 3.980 4.120 0.038 0.000 0.247 98 V C 1.142 177.265 176.094 0.049 0.000 1.051 98 V CA 1.438 63.773 62.300 0.057 0.000 1.036 98 V CB -0.517 31.335 31.823 0.050 0.000 0.654 98 V HN 0.668 nan 8.190 nan 0.000 0.451 99 M N 1.802 121.426 119.600 0.040 0.000 2.385 99 M HA 0.341 4.844 4.480 0.038 0.000 0.346 99 M C -2.609 173.713 176.300 0.037 0.000 1.180 99 M CA -1.528 53.794 55.300 0.037 0.000 1.154 99 M CB 0.850 33.468 32.600 0.030 0.000 1.251 99 M HN 0.102 nan 8.290 nan 0.000 0.430 100 P HA 0.277 nan 4.420 nan 0.000 0.275 100 P C -0.258 177.060 177.300 0.030 0.000 1.227 100 P CA -0.283 62.846 63.100 0.048 0.000 0.781 100 P CB 0.722 32.431 31.700 0.016 0.000 0.906 101 V N 4.573 124.511 119.914 0.040 0.000 2.339 101 V HA 0.239 4.382 4.120 0.038 0.000 0.261 101 V C 1.112 177.224 176.094 0.029 0.000 1.058 101 V CA -0.124 62.189 62.300 0.023 0.000 0.897 101 V CB -0.584 31.247 31.823 0.014 0.000 1.052 101 V HN 0.598 nan 8.190 nan 0.000 0.480 102 I N 0.190 120.764 120.570 0.007 0.000 4.338 102 I HA 0.395 4.588 4.170 0.038 0.000 0.329 102 I C -0.094 176.021 176.117 -0.003 0.000 1.378 102 I CA -0.345 60.957 61.300 0.003 0.000 1.170 102 I CB 0.529 38.497 38.000 -0.052 0.000 1.206 102 I HN 0.443 nan 8.210 nan 0.000 0.432 103 D N 5.714 126.111 120.400 -0.004 0.000 2.372 103 D HA 0.214 4.877 4.640 0.038 0.000 0.243 103 D C -2.137 174.168 176.300 0.009 0.000 1.121 103 D CA -0.694 53.304 54.000 -0.004 0.000 0.898 103 D CB 0.758 41.555 40.800 -0.005 0.000 1.202 103 D HN 0.178 nan 8.370 nan 0.000 0.428 104 P HA 0.261 nan 4.420 nan 0.000 0.279 104 P C -0.135 177.168 177.300 0.005 0.000 1.239 104 P CA -0.341 62.765 63.100 0.009 0.000 0.789 104 P CB 0.989 32.703 31.700 0.022 0.000 0.933 105 I N 3.038 123.591 120.570 -0.028 0.000 2.379 105 I HA -0.027 4.166 4.170 0.038 0.000 0.290 105 I C 1.953 178.036 176.117 -0.057 0.000 1.063 105 I CA -0.314 60.947 61.300 -0.064 0.000 1.351 105 I CB 1.187 39.118 38.000 -0.115 0.000 1.410 105 I HN 0.205 nan 8.210 nan 0.000 0.505 106 V N 3.898 123.788 119.914 -0.040 0.000 2.719 106 V HA 0.340 4.483 4.120 0.038 0.000 0.252 106 V C 0.790 176.830 176.094 -0.090 0.000 1.065 106 V CA 0.992 63.303 62.300 0.017 0.000 1.086 106 V CB -0.409 31.527 31.823 0.190 0.000 0.700 106 V HN 0.792 nan 8.190 nan 0.000 0.467 107 A N -1.922 120.726 122.820 -0.287 0.000 2.594 107 A HA 0.817 5.159 4.320 0.038 0.000 0.296 107 A C -0.247 176.969 177.584 -0.613 0.000 1.056 107 A CA 0.080 51.857 52.037 -0.434 0.000 0.693 107 A CB 0.772 19.473 19.000 -0.499 0.000 1.278 107 A HN 1.829 nan 8.150 nan 0.000 0.408 108 G N -0.562 107.682 108.800 -0.927 0.000 2.356 108 G HA2 0.663 4.646 3.960 0.038 0.000 0.288 108 G HA3 0.663 4.646 3.960 0.038 0.000 0.288 108 G C -0.375 174.111 174.900 -0.690 0.000 1.302 108 G CA 0.741 45.304 45.100 -0.894 0.000 0.887 108 G HN 2.244 nan 8.290 nan 0.000 0.521 109 T N -1.694 112.650 114.554 -0.350 0.000 2.950 109 T HA 0.786 5.159 4.350 0.038 0.000 0.288 109 T C 1.030 175.693 174.700 -0.061 0.000 1.035 109 T CA 0.614 62.635 62.100 -0.132 0.000 1.028 109 T CB 1.521 70.482 68.868 0.155 0.000 1.109 109 T HN 1.842 nan 8.240 nan 0.000 0.514 110 G N 0.216 109.058 108.800 0.070 0.000 2.516 110 G HA2 0.477 4.460 3.960 0.038 0.000 0.276 110 G HA3 0.477 4.460 3.960 0.038 0.000 0.276 110 G C -0.665 174.310 174.900 0.124 0.000 1.390 110 G CA -0.954 44.161 45.100 0.024 0.000 1.050 110 G HN 0.611 nan 8.290 nan 0.000 0.519 111 F N 0.572 120.674 119.950 0.253 0.000 2.484 111 F HA 0.305 4.855 4.527 0.037 0.000 0.360 111 F C 1.471 177.282 175.800 0.017 0.000 1.101 111 F CA -0.448 57.653 58.000 0.168 0.000 1.251 111 F CB 0.840 39.880 39.000 0.067 0.000 1.132 111 F HN 0.371 nan 8.300 nan 0.000 0.570 112 S N 3.474 119.180 115.700 0.011 0.000 2.617 112 S HA 0.555 5.048 4.470 0.038 0.000 0.269 112 S C -2.705 171.569 174.600 -0.544 0.000 1.292 112 S CA -1.522 56.175 58.200 -0.839 0.000 1.010 112 S CB 0.801 63.679 63.200 -0.537 0.000 0.944 112 S HN 0.272 nan 8.310 nan 0.000 0.536 113 P HA 0.184 nan 4.420 nan 0.000 0.269 113 P C 0.027 177.221 177.300 -0.177 0.000 1.209 113 P CA -0.583 62.318 63.100 -0.333 0.000 0.776 113 P CB 0.191 31.720 31.700 -0.284 0.000 0.876 114 V N 0.413 120.260 119.914 -0.112 0.000 2.775 114 V HA 0.362 4.505 4.120 0.038 0.000 0.299 114 V C -2.365 173.694 176.094 -0.059 0.000 1.062 114 V CA -2.104 60.162 62.300 -0.057 0.000 1.063 114 V CB -0.431 31.346 31.823 -0.077 0.000 0.994 114 V HN 0.385 nan 8.190 nan 0.000 0.483 115 P HA 0.330 nan 4.420 nan 0.000 0.266 115 P C -0.939 176.257 177.300 -0.173 0.000 1.195 115 P CA 0.120 63.132 63.100 -0.147 0.000 0.768 115 P CB 0.282 31.905 31.700 -0.128 0.000 0.838 116 K N 0.375 120.643 120.400 -0.221 0.000 2.587 116 K HA 0.393 4.736 4.320 0.038 0.000 0.276 116 K C -1.101 175.402 176.600 -0.162 0.000 0.956 116 K CA -0.816 55.378 56.287 -0.156 0.000 0.857 116 K CB 0.805 33.242 32.500 -0.106 0.000 1.431 116 K HN 0.180 nan 8.250 nan 0.000 0.420 117 D N 1.127 121.455 120.400 -0.119 0.000 2.911 117 D HA -0.178 4.485 4.640 0.038 0.000 0.227 117 D C 0.765 177.001 176.300 -0.107 0.000 1.164 117 D CA 2.245 56.191 54.000 -0.091 0.000 0.782 117 D CB -1.397 39.364 40.800 -0.064 0.000 1.094 117 D HN 1.361 nan 8.370 nan 0.000 0.425 118 G N -0.665 108.037 108.800 -0.163 0.000 2.153 118 G HA2 -0.356 3.626 3.960 0.038 0.000 0.252 118 G HA3 -0.356 3.626 3.960 0.038 0.000 0.252 118 G C 0.249 175.001 174.900 -0.246 0.000 0.994 118 G CA 0.957 45.954 45.100 -0.172 0.000 0.698 118 G HN 0.521 nan 8.290 nan 0.000 0.521 119 K N -1.356 118.822 120.400 -0.371 0.000 2.433 119 K HA 0.784 5.127 4.320 0.038 0.000 0.252 119 K C -1.077 175.162 176.600 -0.603 0.000 1.015 119 K CA -0.918 55.176 56.287 -0.321 0.000 0.860 119 K CB 1.519 33.978 32.500 -0.069 0.000 1.359 119 K HN 0.030 nan 8.250 nan 0.000 0.452 120 F N -0.257 119.737 119.950 0.073 0.000 2.540 120 F HA 0.375 4.927 4.527 0.041 0.000 0.317 120 F C 0.701 176.587 175.800 0.144 0.000 1.104 120 F CA -0.868 57.179 58.000 0.079 0.000 0.913 120 F CB 1.981 41.017 39.000 0.061 0.000 1.170 120 F HN 0.550 nan 8.300 nan 0.000 0.450 121 G N 1.577 110.529 108.800 0.254 0.000 2.415 121 G HA2 0.442 4.425 3.960 0.038 0.000 0.269 121 G HA3 0.442 4.425 3.960 0.038 0.000 0.269 121 G C -1.694 173.459 174.900 0.421 0.000 1.209 121 G CA -0.194 45.058 45.100 0.253 0.000 0.835 121 G HN 0.691 nan 8.290 nan 0.000 0.534 122 Y N -1.170 119.361 120.300 0.385 0.000 2.625 122 Y HA 0.833 5.406 4.550 0.038 0.000 0.338 122 Y C -0.484 175.615 175.900 0.330 0.000 1.123 122 Y CA -1.360 56.939 58.100 0.332 0.000 1.046 122 Y CB 1.594 40.131 38.460 0.127 0.000 1.299 122 Y HN 0.701 nan 8.280 nan 0.000 0.464 123 T N 0.958 115.612 114.554 0.168 0.000 2.821 123 T HA 0.556 4.928 4.350 0.038 0.000 0.306 123 T C -1.962 172.767 174.700 0.047 0.000 1.313 123 T CA -0.922 61.094 62.100 -0.141 0.000 1.012 123 T CB 1.465 69.943 68.868 -0.650 0.000 1.298 123 T HN 0.844 nan 8.240 nan 0.000 0.502 124 N N 0.842 119.536 118.700 -0.011 0.000 2.238 124 N HA 0.795 5.558 4.740 0.038 0.000 0.302 124 N C -1.358 174.176 175.510 0.041 0.000 1.072 124 N CA -0.707 52.336 53.050 -0.012 0.000 0.792 124 N CB 1.683 40.178 38.487 0.014 0.000 1.425 124 N HN 0.573 nan 8.380 nan 0.000 0.478 125 F N -1.878 118.022 119.950 -0.083 0.000 2.645 125 F HA 0.710 5.259 4.527 0.037 0.000 0.310 125 F C -0.516 175.252 175.800 -0.054 0.000 1.102 125 F CA -0.924 57.030 58.000 -0.077 0.000 0.952 125 F CB 1.445 40.387 39.000 -0.098 0.000 1.326 125 F HN 0.206 nan 8.300 nan 0.000 0.456 126 T N 1.069 115.722 114.554 0.165 0.000 2.918 126 T HA 0.568 4.940 4.350 0.038 0.000 0.286 126 T C -2.269 172.591 174.700 0.268 0.000 1.026 126 T CA -0.193 61.945 62.100 0.063 0.000 1.031 126 T CB 0.966 69.850 68.868 0.026 0.000 1.046 126 T HN 0.729 nan 8.240 nan 0.000 0.479 127 W N 3.958 125.173 121.300 -0.142 0.000 3.097 127 W HA 0.462 5.140 4.660 0.030 0.000 0.335 127 W C -1.567 174.783 176.519 -0.282 0.000 1.114 127 W CA -0.921 56.374 57.345 -0.084 0.000 1.231 127 W CB 0.987 30.425 29.460 -0.036 0.000 1.388 127 W HN 0.681 nan 8.180 nan 0.000 0.485 128 H N 6.182 125.126 119.070 -0.210 0.000 2.530 128 H HA 0.285 4.864 4.556 0.040 0.000 0.246 128 H C -2.062 172.952 175.328 -0.524 0.000 1.346 128 H CA -1.228 54.611 56.048 -0.348 0.000 1.424 128 H CB 0.738 30.416 29.762 -0.140 0.000 1.445 128 H HN 0.127 nan 8.280 nan 0.000 0.511 129 P HA 0.071 nan 4.420 nan 0.000 0.281 129 P C 0.442 177.577 177.300 -0.276 0.000 1.249 129 P CA -0.386 62.264 63.100 -0.751 0.000 0.810 129 P CB 1.449 32.270 31.700 -1.466 0.000 1.008 130 T N -1.759 112.782 114.554 -0.021 0.000 2.874 130 T HA 0.569 4.942 4.350 0.038 0.000 0.281 130 T C 0.427 175.196 174.700 0.115 0.000 0.994 130 T CA -0.760 61.367 62.100 0.045 0.000 1.015 130 T CB 0.462 69.379 68.868 0.082 0.000 1.028 130 T HN 0.527 nan 8.240 nan 0.000 0.523 131 A N 0.886 123.745 122.820 0.065 0.000 2.531 131 A HA 0.612 4.955 4.320 0.038 0.000 0.236 131 A C 1.060 178.705 177.584 0.101 0.000 1.062 131 A CA 0.403 52.486 52.037 0.077 0.000 0.760 131 A CB -1.047 17.973 19.000 0.033 0.000 0.995 131 A HN 2.051 nan 8.150 nan 0.000 0.501 132 G N 0.007 108.871 108.800 0.107 0.000 2.362 132 G HA2 0.426 4.409 3.960 0.038 0.000 0.288 132 G HA3 0.426 4.409 3.960 0.038 0.000 0.288 132 G C -0.674 174.222 174.900 -0.007 0.000 1.305 132 G CA -0.189 44.902 45.100 -0.014 0.000 0.910 132 G HN 1.034 nan 8.290 nan 0.000 0.518 133 T N 0.755 115.210 114.554 -0.165 0.000 2.795 133 T HA 0.720 5.093 4.350 0.038 0.000 0.282 133 T C -1.111 173.403 174.700 -0.311 0.000 0.980 133 T CA 0.129 62.154 62.100 -0.124 0.000 1.012 133 T CB 0.921 69.736 68.868 -0.089 0.000 0.936 133 T HN 0.437 nan 8.240 nan 0.000 0.457 134 Y N 0.612 120.873 120.300 -0.066 0.000 2.634 134 Y HA 0.656 5.225 4.550 0.032 0.000 0.340 134 Y C -0.858 174.852 175.900 -0.316 0.000 1.058 134 Y CA -1.423 56.675 58.100 -0.005 0.000 1.081 134 Y CB 1.490 40.056 38.460 0.177 0.000 1.295 134 Y HN 0.557 nan 8.280 nan 0.000 0.487 135 Y N 0.073 120.514 120.300 0.235 0.000 2.477 135 Y HA 0.450 5.022 4.550 0.036 0.000 0.347 135 Y C -1.066 174.829 175.900 -0.009 0.000 0.981 135 Y CA -1.515 56.655 58.100 0.116 0.000 1.033 135 Y CB 1.631 40.170 38.460 0.131 0.000 1.245 135 Y HN 0.475 nan 8.280 nan 0.000 0.455 136 Y N 0.835 121.104 120.300 -0.052 0.000 2.341 136 Y HA 0.832 5.397 4.550 0.025 0.000 0.337 136 Y C -1.026 174.689 175.900 -0.309 0.000 1.014 136 Y CA -1.659 56.144 58.100 -0.494 0.000 1.111 136 Y CB 0.646 38.491 38.460 -1.025 0.000 1.194 136 Y HN 0.301 nan 8.280 nan 0.000 0.462 137 V N 1.121 120.870 119.914 -0.275 0.000 3.078 137 V HA 0.532 4.675 4.120 0.038 0.000 0.311 137 V C -0.556 175.596 176.094 0.096 0.000 1.138 137 V CA -1.338 60.916 62.300 -0.077 0.000 1.007 137 V CB 1.306 32.924 31.823 -0.342 0.000 1.045 137 V HN 1.132 nan 8.190 nan 0.000 0.432 138 C N 1.596 121.037 119.300 0.236 0.000 2.350 138 C HA 0.445 4.928 4.460 0.038 0.000 0.348 138 C C 1.294 176.350 174.990 0.110 0.000 1.260 138 C CA -0.057 59.100 59.018 0.231 0.000 1.966 138 C CB 1.046 28.934 27.740 0.247 0.000 2.380 138 C HN 1.034 nan 8.230 nan 0.000 0.535 139 Q N 3.007 122.887 119.800 0.134 0.000 2.360 139 Q HA 0.221 4.584 4.340 0.038 0.000 0.202 139 Q C 0.121 176.289 176.000 0.280 0.000 0.915 139 Q CA 0.229 56.118 55.803 0.143 0.000 0.943 139 Q CB 0.212 28.972 28.738 0.035 0.000 1.064 139 Q HN 0.752 nan 8.270 nan 0.000 0.511 140 I N 3.388 124.103 120.570 0.243 0.000 2.741 140 I HA -0.023 4.170 4.170 0.038 0.000 0.288 140 I C -2.082 173.935 176.117 -0.167 0.000 1.192 140 I CA -1.650 59.593 61.300 -0.095 0.000 1.426 140 I CB 0.236 37.922 38.000 -0.523 0.000 1.367 140 I HN -0.181 nan 8.210 nan 0.000 0.563 141 P HA -0.027 nan 4.420 nan 0.000 0.261 141 P C 0.800 178.104 177.300 0.006 0.000 1.183 141 P CA 0.915 63.999 63.100 -0.026 0.000 0.761 141 P CB 0.538 32.227 31.700 -0.018 0.000 0.785 142 G N 2.111 110.958 108.800 0.078 0.000 2.268 142 G HA2 -0.318 3.665 3.960 0.038 0.000 0.240 142 G HA3 -0.318 3.665 3.960 0.038 0.000 0.240 142 G C 1.127 176.166 174.900 0.233 0.000 1.010 142 G CA 0.229 45.420 45.100 0.152 0.000 0.618 142 G HN 0.639 nan 8.290 nan 0.000 0.516 143 H N 0.400 119.489 119.070 0.032 0.000 2.333 143 H HA 0.206 4.785 4.556 0.038 0.000 0.302 143 H C 3.102 178.432 175.328 0.003 0.000 1.075 143 H CA 1.119 57.149 56.048 -0.030 0.000 1.348 143 H CB 0.047 29.786 29.762 -0.039 0.000 1.393 143 H HN 0.547 nan 8.280 nan 0.000 0.509 144 A N 1.402 124.323 122.820 0.168 0.000 1.940 144 A HA -0.166 4.177 4.320 0.038 0.000 0.219 144 A C 2.547 180.290 177.584 0.265 0.000 1.176 144 A CA 1.454 53.592 52.037 0.168 0.000 0.631 144 A CB -0.834 18.105 19.000 -0.102 0.000 0.814 144 A HN 0.473 nan 8.150 nan 0.000 0.446 145 A N -0.484 122.448 122.820 0.187 0.000 2.019 145 A HA -0.047 4.296 4.320 0.038 0.000 0.219 145 A C 2.087 179.766 177.584 0.159 0.000 1.164 145 A CA 2.141 54.276 52.037 0.163 0.000 0.644 145 A CB -0.977 18.092 19.000 0.115 0.000 0.805 145 A HN 0.819 nan 8.150 nan 0.000 0.449 146 T N -5.143 109.492 114.554 0.135 0.000 3.145 146 T HA 0.472 4.845 4.350 0.038 0.000 0.255 146 T C 1.034 175.764 174.700 0.051 0.000 1.039 146 T CA 0.895 63.043 62.100 0.080 0.000 0.928 146 T CB 0.334 69.225 68.868 0.038 0.000 1.029 146 T HN 1.547 nan 8.240 nan 0.000 0.554 147 G N 1.577 110.464 108.800 0.144 0.000 2.192 147 G HA2 -0.190 3.793 3.960 0.038 0.000 0.193 147 G HA3 -0.190 3.793 3.960 0.038 0.000 0.193 147 G C 0.030 174.863 174.900 -0.112 0.000 0.999 147 G CA -0.136 44.980 45.100 0.027 0.000 0.659 147 G HN 0.570 nan 8.290 nan 0.000 0.503 148 M N 1.442 121.040 119.600 -0.003 0.000 3.213 148 M HA 0.607 5.109 4.480 0.038 0.000 0.275 148 M C -0.193 176.223 176.300 0.194 0.000 1.424 148 M CA -0.445 54.789 55.300 -0.109 0.000 1.561 148 M CB -0.667 31.750 32.600 -0.305 0.000 1.109 148 M HN 0.491 nan 8.290 nan 0.000 0.552 149 F N -0.005 119.990 119.950 0.076 0.000 2.741 149 F HA 0.926 5.480 4.527 0.045 0.000 0.311 149 F C -0.797 174.858 175.800 -0.241 0.000 1.149 149 F CA -0.781 57.191 58.000 -0.046 0.000 0.930 149 F CB 0.476 39.465 39.000 -0.019 0.000 1.312 149 F HN 0.191 nan 8.300 nan 0.000 0.450 150 G N 0.818 109.196 108.800 -0.702 0.000 2.687 150 G HA2 0.551 4.534 3.960 0.038 0.000 0.291 150 G HA3 0.551 4.534 3.960 0.038 0.000 0.291 150 G C -2.466 172.251 174.900 -0.306 0.000 1.420 150 G CA -1.237 43.473 45.100 -0.649 0.000 0.796 150 G HN 0.863 nan 8.290 nan 0.000 0.485 151 K N -0.448 119.951 120.400 -0.002 0.000 2.156 151 K HA 0.741 5.084 4.320 0.038 0.000 0.254 151 K C -0.931 175.729 176.600 0.100 0.000 0.950 151 K CA -0.721 55.516 56.287 -0.083 0.000 0.849 151 K CB 1.365 33.828 32.500 -0.060 0.000 1.100 151 K HN 0.354 nan 8.250 nan 0.000 0.434 152 I N 4.902 125.503 120.570 0.052 0.000 2.466 152 I HA 0.339 4.531 4.170 0.038 0.000 0.289 152 I C -0.668 175.548 176.117 0.165 0.000 1.026 152 I CA -0.761 60.656 61.300 0.196 0.000 1.078 152 I CB 1.820 40.011 38.000 0.319 0.000 1.249 152 I HN 0.466 nan 8.210 nan 0.000 0.429 153 I N 6.639 127.296 120.570 0.144 0.000 2.355 153 I HA 0.357 4.550 4.170 0.038 0.000 0.288 153 I C -0.544 175.647 176.117 0.123 0.000 0.999 153 I CA -0.852 60.520 61.300 0.121 0.000 1.163 153 I CB 1.818 39.862 38.000 0.074 0.000 1.316 153 I HN 0.187 nan 8.210 nan 0.000 0.454 154 V N 7.272 127.274 119.914 0.147 0.000 2.347 154 V HA 0.297 4.440 4.120 0.038 0.000 0.280 154 V C 0.545 176.668 176.094 0.050 0.000 1.021 154 V CA -0.855 61.485 62.300 0.067 0.000 0.847 154 V CB 1.166 33.015 31.823 0.044 0.000 0.990 154 V HN 0.664 nan 8.190 nan 0.000 0.444 155 K N 0.000 120.412 120.400 0.020 0.000 2.780 155 K HA 0.000 4.343 4.320 0.038 0.000 0.191 155 K CA 0.000 56.295 56.287 0.013 0.000 0.838 155 K CB 0.000 32.503 32.500 0.005 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543