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 3b55_1_A DATA FIRST_RESID 36 DATA SEQUENCE PYNTNQIAKW LEAHAKPLKT TNPTASLNDL KPLKNXVGSA SIVGLGEATH DATA SEQUENCE GAHEVFTXKH RIVKYLVSEK GFTNLVLEEG WDRALELDRY VLTGKGNPSQ DATA SEQUENCE HLTPVFKTKE XLDLLDWIRQ YNANPKHKSK VRVIGXDIQS VNENVYNNII DATA SEQUENCE EYIKANNSKL LPRVEEKIKG LIPVTKDXNT FESLTKEEKE KYVLDAKTIS DATA SEQUENCE ALLEENKSYL NGKSKEFAWI KQNARIIEQF TTXLATPPDK PADFYLKHDI DATA SEQUENCE AXYENAKWTE EHLGKTIVWG HNGHVSKTNX LSFIYPKVAG QHLAEYYGKR DATA SEQUENCE YVSIGTSVYE GQYNVKNSDG EFGPYGTLKS DDPNSYNYIF GQVKKDQFFI DATA SEQUENCE DLRKANGVTK TWLNEQHPIF AGITTEGPDI PKTVDISLGK AFDILVQIQK DATA SEQUENCE VSPSQVHQ 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 36 P HA 0.000 nan 4.420 nan 0.000 0.216 36 P C 0.000 177.240 177.300 -0.101 0.000 1.155 36 P CA 0.000 63.017 63.100 -0.139 0.000 0.800 36 P CB 0.000 31.631 31.700 -0.116 0.000 0.726 37 Y N 0.034 120.324 120.300 -0.017 0.000 2.379 37 Y HA 0.629 5.179 4.550 0.000 0.000 0.337 37 Y C 0.365 176.217 175.900 -0.080 0.000 1.238 37 Y CA -0.784 57.285 58.100 -0.052 0.000 1.405 37 Y CB 0.896 39.320 38.460 -0.060 0.000 1.310 37 Y HN 0.328 nan 8.280 nan 0.000 0.569 38 N N 1.715 120.506 118.700 0.153 0.000 2.501 38 N HA 0.078 4.818 4.740 0.000 0.000 0.245 38 N C 0.608 176.095 175.510 -0.038 0.000 0.974 38 N CA -0.095 52.979 53.050 0.040 0.000 0.941 38 N CB 1.117 39.601 38.487 -0.005 0.000 1.122 38 N HN 0.885 nan 8.380 nan 0.000 0.507 39 T N 0.503 115.022 114.554 -0.059 0.000 2.946 39 T HA -0.093 4.257 4.350 0.000 0.000 0.271 39 T C 1.144 175.708 174.700 -0.227 0.000 1.104 39 T CA 0.925 62.871 62.100 -0.257 0.000 1.114 39 T CB -0.030 68.719 68.868 -0.199 0.000 0.867 39 T HN 0.367 nan 8.240 nan 0.000 0.513 40 N N 0.962 119.591 118.700 -0.119 0.000 2.354 40 N HA -0.015 4.726 4.740 0.000 0.000 0.179 40 N C 2.030 177.468 175.510 -0.119 0.000 1.021 40 N CA 0.723 53.716 53.050 -0.095 0.000 0.887 40 N CB -0.131 38.330 38.487 -0.044 0.000 0.974 40 N HN 0.458 nan 8.380 nan 0.000 0.437 41 Q N 0.799 120.528 119.800 -0.118 0.000 2.187 41 Q HA 0.126 4.467 4.340 0.000 0.000 0.199 41 Q C 2.265 178.183 176.000 -0.136 0.000 0.957 41 Q CA 0.334 56.079 55.803 -0.096 0.000 0.857 41 Q CB -0.036 28.663 28.738 -0.064 0.000 0.929 41 Q HN 0.439 nan 8.270 nan 0.000 0.453 42 I N 0.808 121.212 120.570 -0.277 0.000 2.226 42 I HA -0.252 3.918 4.170 0.000 0.000 0.245 42 I C 2.200 178.120 176.117 -0.328 0.000 1.100 42 I CA 1.131 62.177 61.300 -0.424 0.000 1.374 42 I CB -0.373 37.095 38.000 -0.886 0.000 1.057 42 I HN 0.043 nan 8.210 nan 0.000 0.413 43 A N 0.250 122.867 122.820 -0.339 0.000 2.070 43 A HA -0.167 4.153 4.320 0.000 0.000 0.220 43 A C 2.259 179.732 177.584 -0.184 0.000 1.159 43 A CA 1.346 53.211 52.037 -0.287 0.000 0.656 43 A CB -0.309 18.536 19.000 -0.258 0.000 0.800 43 A HN 0.304 nan 8.150 nan 0.000 0.453 44 K N -2.169 118.161 120.400 -0.116 0.000 2.211 44 K HA -0.080 4.240 4.320 0.000 0.000 0.201 44 K C 1.716 178.308 176.600 -0.013 0.000 1.052 44 K CA 0.830 57.070 56.287 -0.078 0.000 0.973 44 K CB -0.163 32.303 32.500 -0.058 0.000 0.766 44 K HN 0.757 nan 8.250 nan 0.000 0.466 45 W N 1.972 123.174 121.300 -0.164 0.000 2.418 45 W HA -0.071 4.590 4.660 0.000 0.000 0.292 45 W C 1.508 177.975 176.519 -0.087 0.000 1.213 45 W CA 0.811 58.090 57.345 -0.109 0.000 1.283 45 W CB -0.041 29.315 29.460 -0.174 0.000 1.119 45 W HN -0.116 nan 8.180 nan 0.000 0.542 46 L N 0.329 121.693 121.223 0.234 0.000 2.083 46 L HA -0.196 4.144 4.340 0.000 0.000 0.209 46 L C 2.402 179.188 176.870 -0.141 0.000 1.083 46 L CA 1.720 56.621 54.840 0.102 0.000 0.752 46 L CB -0.887 41.099 42.059 -0.122 0.000 0.899 46 L HN 0.035 nan 8.230 nan 0.000 0.433 47 E N 0.098 120.168 120.200 -0.216 0.000 2.106 47 E HA -0.193 4.157 4.350 0.000 0.000 0.192 47 E C 2.214 178.646 176.600 -0.280 0.000 0.984 47 E CA 1.038 57.252 56.400 -0.309 0.000 0.806 47 E CB 0.004 29.551 29.700 -0.255 0.000 0.750 47 E HN 0.467 nan 8.360 nan 0.000 0.458 48 A N -0.349 122.322 122.820 -0.247 0.000 2.066 48 A HA -0.113 4.207 4.320 0.000 0.000 0.218 48 A C 1.141 178.443 177.584 -0.470 0.000 1.157 48 A CA 1.187 53.035 52.037 -0.316 0.000 0.670 48 A CB -0.333 18.489 19.000 -0.296 0.000 0.804 48 A HN 0.244 nan 8.150 nan 0.000 0.453 49 H N -1.181 117.580 119.070 -0.514 0.000 2.652 49 H HA 0.535 5.091 4.556 0.000 0.000 0.274 49 H C 0.825 175.981 175.328 -0.286 0.000 1.021 49 H CA -0.023 55.738 56.048 -0.479 0.000 1.187 49 H CB 0.219 29.512 29.762 -0.782 0.000 1.505 49 H HN 0.451 nan 8.280 nan 0.000 0.530 50 A N 1.297 124.012 122.820 -0.174 0.000 2.440 50 A HA 0.276 4.597 4.320 0.000 0.000 0.251 50 A C -0.007 177.457 177.584 -0.200 0.000 1.089 50 A CA -0.437 51.528 52.037 -0.120 0.000 0.779 50 A CB 0.322 19.097 19.000 -0.374 0.000 1.022 50 A HN 0.074 nan 8.150 nan 0.000 0.492 51 K N 3.897 124.128 120.400 -0.282 0.000 2.264 51 K HA 0.318 4.638 4.320 0.000 0.000 0.277 51 K C -2.731 173.761 176.600 -0.180 0.000 1.067 51 K CA -2.131 53.891 56.287 -0.441 0.000 0.900 51 K CB 1.208 33.032 32.500 -1.127 0.000 1.124 51 K HN 0.503 nan 8.250 nan 0.000 0.469 52 P HA 0.053 nan 4.420 nan 0.000 0.268 52 P C -0.549 176.826 177.300 0.125 0.000 1.204 52 P CA -0.539 62.598 63.100 0.061 0.000 0.768 52 P CB 0.708 32.406 31.700 -0.004 0.000 0.842 53 L N 4.383 125.710 121.223 0.173 0.000 2.287 53 L HA 0.298 4.638 4.340 0.000 0.000 0.287 53 L C 1.720 178.635 176.870 0.074 0.000 1.022 53 L CA -0.226 54.695 54.840 0.135 0.000 0.814 53 L CB 0.772 42.906 42.059 0.124 0.000 1.217 53 L HN 0.393 nan 8.230 nan 0.000 0.420 54 K N 1.202 121.629 120.400 0.044 0.000 2.097 54 K HA -0.032 4.288 4.320 0.000 0.000 0.205 54 K C 0.510 177.121 176.600 0.018 0.000 1.050 54 K CA 1.406 57.709 56.287 0.026 0.000 0.938 54 K CB 0.335 32.845 32.500 0.016 0.000 0.718 54 K HN 0.860 nan 8.250 nan 0.000 0.442 55 T N -5.022 109.536 114.554 0.006 0.000 2.671 55 T HA 0.184 4.534 4.350 0.000 0.000 0.300 55 T C 0.345 175.031 174.700 -0.023 0.000 1.238 55 T CA -0.298 61.800 62.100 -0.002 0.000 1.020 55 T CB 1.523 70.386 68.868 -0.007 0.000 1.503 55 T HN 0.029 nan 8.240 nan 0.000 0.497 56 T N -2.046 112.492 114.554 -0.027 0.000 3.091 56 T HA 0.308 4.658 4.350 0.000 0.000 0.277 56 T C 0.397 175.056 174.700 -0.068 0.000 0.996 56 T CA -0.417 61.649 62.100 -0.056 0.000 0.897 56 T CB -0.285 68.555 68.868 -0.047 0.000 1.109 56 T HN 0.634 nan 8.240 nan 0.000 0.534 57 N N 3.005 121.676 118.700 -0.048 0.000 2.452 57 N HA 0.181 4.921 4.740 0.000 0.000 0.266 57 N C -1.939 173.496 175.510 -0.124 0.000 1.175 57 N CA -1.663 51.356 53.050 -0.052 0.000 0.945 57 N CB 1.791 40.266 38.487 -0.019 0.000 1.063 57 N HN 0.005 nan 8.380 nan 0.000 0.472 58 P HA -0.082 nan 4.420 nan 0.000 0.218 58 P C 0.930 178.040 177.300 -0.316 0.000 1.149 58 P CA 1.476 64.332 63.100 -0.406 0.000 0.817 58 P CB 0.151 31.454 31.700 -0.662 0.000 0.785 59 T N -4.357 110.101 114.554 -0.159 0.000 3.129 59 T HA 0.390 4.740 4.350 0.000 0.000 0.251 59 T C 0.864 175.535 174.700 -0.048 0.000 1.117 59 T CA -0.199 61.853 62.100 -0.080 0.000 1.034 59 T CB -0.567 68.294 68.868 -0.013 0.000 0.968 59 T HN -0.016 nan 8.240 nan 0.000 0.526 60 A N 1.659 124.443 122.820 -0.060 0.000 2.366 60 A HA 0.593 4.913 4.320 0.000 0.000 0.249 60 A C 0.749 178.316 177.584 -0.028 0.000 1.084 60 A CA -0.305 51.713 52.037 -0.032 0.000 0.794 60 A CB 0.101 19.082 19.000 -0.031 0.000 1.034 60 A HN 0.498 nan 8.150 nan 0.000 0.491 61 S N -0.375 115.323 115.700 -0.004 0.000 2.554 61 S HA 0.059 4.529 4.470 0.000 0.000 0.290 61 S C 0.621 175.224 174.600 0.004 0.000 1.309 61 S CA -0.293 57.914 58.200 0.012 0.000 1.047 61 S CB -0.047 63.166 63.200 0.021 0.000 0.828 61 S HN 0.571 nan 8.310 nan 0.000 0.509 62 L N 4.536 125.778 121.223 0.032 0.000 2.592 62 L HA 0.255 4.596 4.340 0.000 0.000 0.227 62 L C 1.825 178.722 176.870 0.045 0.000 1.127 62 L CA 0.771 55.637 54.840 0.043 0.000 0.884 62 L CB -1.792 40.347 42.059 0.133 0.000 1.065 62 L HN 0.740 nan 8.230 nan 0.000 0.457 63 N N 0.525 119.252 118.700 0.045 0.000 2.192 63 N HA -0.225 4.515 4.740 0.000 0.000 0.188 63 N C 1.010 176.530 175.510 0.017 0.000 1.013 63 N CA 1.353 54.429 53.050 0.044 0.000 0.863 63 N CB 0.090 38.602 38.487 0.040 0.000 0.990 63 N HN 0.473 nan 8.380 nan 0.000 0.430 64 D N 0.681 121.085 120.400 0.005 0.000 2.348 64 D HA -0.115 4.526 4.640 0.000 0.000 0.216 64 D C 1.408 177.732 176.300 0.040 0.000 0.970 64 D CA 0.591 54.611 54.000 0.033 0.000 0.889 64 D CB -0.386 40.443 40.800 0.047 0.000 0.912 64 D HN 0.338 nan 8.370 nan 0.000 0.524 65 L N -0.399 120.740 121.223 -0.141 0.000 2.592 65 L HA 0.121 4.462 4.340 0.000 0.000 0.227 65 L C 2.096 178.613 176.870 -0.588 0.000 1.127 65 L CA -0.112 54.460 54.840 -0.447 0.000 0.884 65 L CB 0.007 41.625 42.059 -0.735 0.000 1.065 65 L HN -0.125 nan 8.230 nan 0.000 0.457 66 K N 0.646 120.914 120.400 -0.221 0.000 2.113 66 K HA -0.175 4.145 4.320 0.000 0.000 0.208 66 K C -0.479 176.140 176.600 0.032 0.000 1.047 66 K CA 1.380 57.647 56.287 -0.034 0.000 0.928 66 K CB -1.300 31.242 32.500 0.071 0.000 0.716 66 K HN 0.302 nan 8.250 nan 0.000 0.446 67 P HA -0.111 nan 4.420 nan 0.000 0.228 67 P C 1.171 178.586 177.300 0.193 0.000 1.151 67 P CA 0.589 63.770 63.100 0.135 0.000 0.770 67 P CB 0.096 31.852 31.700 0.093 0.000 0.786 68 L N -0.214 121.077 121.223 0.114 0.000 2.240 68 L HA -0.037 4.303 4.340 0.000 0.000 0.211 68 L C 2.204 179.178 176.870 0.173 0.000 1.106 68 L CA 1.664 56.544 54.840 0.067 0.000 0.793 68 L CB -0.934 40.961 42.059 -0.273 0.000 0.927 68 L HN -0.167 nan 8.230 nan 0.000 0.446 69 K N -0.251 120.302 120.400 0.254 0.000 2.015 69 K HA -0.188 4.132 4.320 0.000 0.000 0.216 69 K C 0.760 177.471 176.600 0.185 0.000 1.052 69 K CA 1.410 57.872 56.287 0.292 0.000 0.937 69 K CB -0.046 32.617 32.500 0.272 0.000 0.719 69 K HN 0.352 nan 8.250 nan 0.000 0.446 73 G N 2.068 110.944 108.800 0.127 0.000 2.583 73 G HA2 -0.345 3.615 3.960 0.000 0.000 0.292 73 G HA3 -0.345 3.615 3.960 0.000 0.000 0.292 73 G C 0.774 175.740 174.900 0.108 0.000 1.203 73 G CA 1.201 46.365 45.100 0.107 0.000 0.987 73 G HN 1.665 nan 8.290 nan 0.000 0.554 74 S N 0.628 116.379 115.700 0.086 0.000 2.582 74 S HA 0.675 5.145 4.470 0.000 0.000 0.234 74 S C 0.987 175.632 174.600 0.075 0.000 0.961 74 S CA 1.103 59.341 58.200 0.064 0.000 0.953 74 S CB 0.253 63.480 63.200 0.044 0.000 0.800 74 S HN 2.129 nan 8.310 nan 0.000 0.471 75 A N 1.366 124.259 122.820 0.122 0.000 2.531 75 A HA 0.427 4.747 4.320 0.000 0.000 0.236 75 A C 1.213 178.880 177.584 0.139 0.000 1.062 75 A CA -0.045 52.079 52.037 0.145 0.000 0.760 75 A CB 0.067 19.166 19.000 0.165 0.000 0.995 75 A HN 0.433 nan 8.150 nan 0.000 0.501 76 S N 0.778 116.534 115.700 0.094 0.000 2.486 76 S HA 0.205 4.675 4.470 0.000 0.000 0.220 76 S C 0.535 175.189 174.600 0.091 0.000 1.011 76 S CA 0.654 58.864 58.200 0.016 0.000 0.921 76 S CB -0.130 63.087 63.200 0.028 0.000 0.785 76 S HN 0.722 nan 8.310 nan 0.000 0.517 77 I N 1.106 121.763 120.570 0.145 0.000 2.610 77 I HA 0.418 4.588 4.170 0.000 0.000 0.289 77 I C -2.056 174.222 176.117 0.270 0.000 1.163 77 I CA -0.723 60.700 61.300 0.205 0.000 1.044 77 I CB 1.745 39.682 38.000 -0.106 0.000 1.251 77 I HN -0.238 nan 8.210 nan 0.000 0.424 78 V N 6.810 126.837 119.914 0.189 0.000 2.409 78 V HA 0.585 4.705 4.120 0.000 0.000 0.291 78 V C 0.680 176.803 176.094 0.048 0.000 1.020 78 V CA -0.446 61.842 62.300 -0.019 0.000 0.848 78 V CB 1.477 33.154 31.823 -0.244 0.000 0.990 78 V HN 0.859 nan 8.190 nan 0.000 0.430 79 G N 4.098 112.923 108.800 0.042 0.000 2.370 79 G HA2 0.506 4.466 3.960 0.000 0.000 0.272 79 G HA3 0.506 4.466 3.960 0.000 0.000 0.272 79 G C -0.958 173.952 174.900 0.016 0.000 1.208 79 G CA -0.222 44.988 45.100 0.183 0.000 0.856 79 G HN 0.535 nan 8.290 nan 0.000 0.500 80 L N 3.596 124.824 121.223 0.009 0.000 2.401 80 L HA 0.627 4.967 4.340 0.000 0.000 0.263 80 L C 0.606 177.361 176.870 -0.191 0.000 1.004 80 L CA -0.533 54.228 54.840 -0.131 0.000 0.881 80 L CB 0.989 42.961 42.059 -0.144 0.000 1.219 80 L HN 0.560 nan 8.230 nan 0.000 0.441 81 G N 3.186 111.872 108.800 -0.189 0.000 2.476 81 G HA2 0.541 4.501 3.960 0.000 0.000 0.286 81 G HA3 0.541 4.501 3.960 0.000 0.000 0.286 81 G C -0.968 173.725 174.900 -0.346 0.000 1.177 81 G CA -0.470 44.513 45.100 -0.195 0.000 0.870 81 G HN 0.629 nan 8.290 nan 0.000 0.528 82 E N 0.681 120.681 120.200 -0.333 0.000 2.176 82 E HA 0.512 4.862 4.350 0.000 0.000 0.267 82 E C 0.720 177.030 176.600 -0.483 0.000 0.893 82 E CA -0.679 55.495 56.400 -0.376 0.000 0.761 82 E CB 1.929 31.478 29.700 -0.251 0.000 1.133 82 E HN 0.368 nan 8.360 nan 0.000 0.409 83 A N 3.294 125.882 122.820 -0.386 0.000 2.032 83 A HA -0.113 4.207 4.320 0.000 0.000 0.221 83 A C 1.209 178.589 177.584 -0.340 0.000 1.165 83 A CA 2.012 53.866 52.037 -0.305 0.000 0.645 83 A CB -0.118 18.817 19.000 -0.109 0.000 0.807 83 A HN 0.669 nan 8.150 nan 0.000 0.453 84 T N -3.987 110.378 114.554 -0.315 0.000 2.840 84 T HA 0.455 4.805 4.350 0.000 0.000 0.317 84 T C -0.334 174.306 174.700 -0.101 0.000 1.401 84 T CA -0.605 61.376 62.100 -0.197 0.000 1.028 84 T CB 0.752 69.591 68.868 -0.050 0.000 1.317 84 T HN 0.196 nan 8.240 nan 0.000 0.495 85 H N 1.654 120.838 119.070 0.190 0.000 2.533 85 H HA 0.332 4.888 4.556 0.000 0.000 0.271 85 H C 1.577 177.104 175.328 0.332 0.000 1.000 85 H CA 0.696 56.948 56.048 0.340 0.000 1.149 85 H CB 0.273 30.292 29.762 0.429 0.000 1.375 85 H HN 0.637 nan 8.280 nan 0.000 0.582 86 G N -0.319 108.664 108.800 0.305 0.000 4.144 86 G HA2 0.466 4.426 3.960 0.000 0.000 0.297 86 G HA3 0.466 4.426 3.960 0.000 0.000 0.297 86 G C -0.233 174.737 174.900 0.117 0.000 1.090 86 G CA 0.191 45.484 45.100 0.321 0.000 0.870 86 G HN 0.338 nan 8.290 nan 0.000 0.532 87 A N -0.244 122.484 122.820 -0.153 0.000 2.343 87 A HA 0.597 4.917 4.320 0.000 0.000 0.316 87 A C 0.671 178.169 177.584 -0.145 0.000 1.104 87 A CA -0.558 51.417 52.037 -0.104 0.000 0.768 87 A CB 0.902 19.822 19.000 -0.132 0.000 1.213 87 A HN 0.347 nan 8.150 nan 0.000 0.456 88 H N 1.402 120.469 119.070 -0.005 0.000 2.293 88 H HA -0.138 4.418 4.556 0.000 0.000 0.300 88 H C 1.087 176.467 175.328 0.087 0.000 1.082 88 H CA 2.572 58.688 56.048 0.114 0.000 1.308 88 H CB 0.317 30.138 29.762 0.098 0.000 1.375 88 H HN 0.848 nan 8.280 nan 0.000 0.495 89 E N 0.215 120.395 120.200 -0.034 0.000 2.153 89 E HA -0.092 4.258 4.350 0.000 0.000 0.194 89 E C 2.534 179.052 176.600 -0.135 0.000 0.988 89 E CA 0.900 57.237 56.400 -0.104 0.000 0.811 89 E CB -0.137 29.551 29.700 -0.019 0.000 0.746 89 E HN 0.260 nan 8.360 nan 0.000 0.466 90 V N 0.401 120.212 119.914 -0.173 0.000 2.307 90 V HA -0.222 3.898 4.120 0.000 0.000 0.245 90 V C 1.775 177.782 176.094 -0.145 0.000 1.045 90 V CA 1.484 63.646 62.300 -0.230 0.000 1.024 90 V CB -0.490 31.132 31.823 -0.336 0.000 0.651 90 V HN 0.165 nan 8.190 nan 0.000 0.449 91 F N 1.340 121.261 119.950 -0.048 0.000 2.075 91 F HA -0.103 4.425 4.527 0.000 0.000 0.297 91 F C 2.072 177.907 175.800 0.058 0.000 1.113 91 F CA 1.007 59.039 58.000 0.054 0.000 1.218 91 F CB -1.617 37.485 39.000 0.171 0.000 0.984 91 F HN 0.303 nan 8.300 nan 0.000 0.472 95 H N 2.036 121.196 119.070 0.149 0.000 2.321 95 H HA 0.047 4.603 4.556 0.000 0.000 0.300 95 H C 1.901 177.151 175.328 -0.129 0.000 1.087 95 H CA 1.532 57.641 56.048 0.101 0.000 1.319 95 H CB 0.394 30.189 29.762 0.054 0.000 1.379 95 H HN 0.031 nan 8.280 nan 0.000 0.501 96 R N 0.171 120.629 120.500 -0.070 0.000 2.105 96 R HA -0.127 4.213 4.340 0.000 0.000 0.239 96 R C 2.470 178.691 176.300 -0.131 0.000 1.135 96 R CA 1.626 57.609 56.100 -0.196 0.000 0.967 96 R CB -0.175 30.012 30.300 -0.189 0.000 0.861 96 R HN 0.438 nan 8.270 nan 0.000 0.442 97 I N 0.287 120.795 120.570 -0.104 0.000 2.202 97 I HA -0.237 3.933 4.170 0.000 0.000 0.242 97 I C 2.329 178.425 176.117 -0.034 0.000 1.091 97 I CA 1.033 62.275 61.300 -0.098 0.000 1.368 97 I CB -0.338 37.559 38.000 -0.172 0.000 1.058 97 I HN -0.053 nan 8.210 nan 0.000 0.410 98 V N 1.031 120.942 119.914 -0.005 0.000 2.287 98 V HA -0.335 3.785 4.120 0.000 0.000 0.248 98 V C 2.507 178.561 176.094 -0.066 0.000 1.053 98 V CA 1.909 64.213 62.300 0.008 0.000 1.027 98 V CB -0.754 31.131 31.823 0.103 0.000 0.646 98 V HN 0.380 nan 8.190 nan 0.000 0.447 99 K N -1.109 119.143 120.400 -0.248 0.000 2.044 99 K HA -0.267 4.053 4.320 0.000 0.000 0.210 99 K C 2.202 178.750 176.600 -0.087 0.000 1.049 99 K CA 2.411 58.453 56.287 -0.408 0.000 0.927 99 K CB -0.423 31.729 32.500 -0.580 0.000 0.713 99 K HN 0.587 nan 8.250 nan 0.000 0.443 100 Y N 1.552 121.771 120.300 -0.134 0.000 2.145 100 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 100 Y C 1.865 177.758 175.900 -0.012 0.000 1.145 100 Y CA 1.392 59.452 58.100 -0.066 0.000 1.148 100 Y CB -0.276 38.122 38.460 -0.103 0.000 0.981 100 Y HN -0.037 nan 8.280 nan 0.000 0.507 101 L N -1.161 120.034 121.223 -0.047 0.000 2.083 101 L HA -0.221 4.119 4.340 0.000 0.000 0.209 101 L C 2.313 179.225 176.870 0.070 0.000 1.083 101 L CA 1.076 55.883 54.840 -0.055 0.000 0.752 101 L CB -0.703 41.209 42.059 -0.245 0.000 0.899 101 L HN 0.157 nan 8.230 nan 0.000 0.433 102 V N -0.372 119.561 119.914 0.031 0.000 2.323 102 V HA -0.216 3.904 4.120 0.000 0.000 0.244 102 V C 2.461 178.551 176.094 -0.006 0.000 1.041 102 V CA 2.084 64.400 62.300 0.026 0.000 1.025 102 V CB -0.291 31.498 31.823 -0.057 0.000 0.656 102 V HN 0.593 nan 8.190 nan 0.000 0.451 103 S N -1.269 114.424 115.700 -0.011 0.000 2.528 103 S HA 0.056 4.526 4.470 0.000 0.000 0.219 103 S C 1.451 176.019 174.600 -0.052 0.000 0.985 103 S CA 0.356 58.581 58.200 0.040 0.000 0.914 103 S CB 0.084 63.365 63.200 0.136 0.000 0.776 103 S HN 0.580 nan 8.310 nan 0.000 0.526 104 E N 0.886 120.953 120.200 -0.222 0.000 2.453 104 E HA 0.236 4.586 4.350 0.000 0.000 0.211 104 E C 0.669 177.165 176.600 -0.173 0.000 0.897 104 E CA 0.341 56.566 56.400 -0.291 0.000 1.063 104 E CB 0.296 29.561 29.700 -0.725 0.000 1.080 104 E HN 0.435 nan 8.360 nan 0.000 0.512 105 K N 0.139 120.487 120.400 -0.087 0.000 2.506 105 K HA 0.239 4.559 4.320 0.000 0.000 0.204 105 K C 0.535 177.159 176.600 0.041 0.000 1.045 105 K CA 0.312 56.641 56.287 0.071 0.000 1.074 105 K CB 1.685 34.346 32.500 0.268 0.000 0.842 105 K HN 0.159 nan 8.250 nan 0.000 0.514 106 G N 1.826 110.631 108.800 0.008 0.000 2.168 106 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 106 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 106 G C -0.101 174.711 174.900 -0.146 0.000 0.997 106 G CA -0.029 45.029 45.100 -0.070 0.000 0.708 106 G HN 0.235 nan 8.290 nan 0.000 0.520 107 F N 1.028 120.962 119.950 -0.027 0.000 2.456 107 F HA 0.461 4.988 4.527 0.000 0.000 0.358 107 F C 1.767 177.552 175.800 -0.025 0.000 1.095 107 F CA 0.819 58.809 58.000 -0.016 0.000 1.216 107 F CB 1.463 40.459 39.000 -0.007 0.000 1.125 107 F HN 0.109 nan 8.300 nan 0.000 0.549 108 T N -1.596 113.014 114.554 0.092 0.000 3.043 108 T HA 0.333 4.683 4.350 0.000 0.000 0.272 108 T C -0.165 174.576 174.700 0.068 0.000 0.990 108 T CA -0.414 61.720 62.100 0.057 0.000 0.897 108 T CB -0.590 68.295 68.868 0.028 0.000 1.111 108 T HN 0.454 nan 8.240 nan 0.000 0.529 109 N N 0.887 119.653 118.700 0.111 0.000 2.260 109 N HA 0.630 5.370 4.740 0.000 0.000 0.293 109 N C -2.127 173.449 175.510 0.109 0.000 1.058 109 N CA -0.801 52.307 53.050 0.098 0.000 0.824 109 N CB 2.410 40.956 38.487 0.098 0.000 1.551 109 N HN 0.085 nan 8.380 nan 0.000 0.475 110 L N 2.395 123.655 121.223 0.061 0.000 2.316 110 L HA 0.581 4.921 4.340 0.000 0.000 0.280 110 L C -1.510 175.375 176.870 0.025 0.000 1.006 110 L CA -0.764 54.100 54.840 0.040 0.000 0.836 110 L CB 1.268 43.307 42.059 -0.034 0.000 1.221 110 L HN 0.364 nan 8.230 nan 0.000 0.418 111 V N 6.697 126.657 119.914 0.077 0.000 2.364 111 V HA 0.391 4.511 4.120 0.000 0.000 0.272 111 V C 0.301 176.440 176.094 0.076 0.000 1.036 111 V CA -0.420 61.928 62.300 0.080 0.000 0.880 111 V CB 1.134 33.033 31.823 0.127 0.000 0.991 111 V HN 0.617 nan 8.190 nan 0.000 0.460 112 L N 3.567 124.786 121.223 -0.006 0.000 2.343 112 L HA 0.482 4.822 4.340 0.000 0.000 0.275 112 L C 0.967 177.856 176.870 0.032 0.000 1.056 112 L CA -0.397 54.414 54.840 -0.048 0.000 0.804 112 L CB 1.331 43.237 42.059 -0.255 0.000 1.203 112 L HN 0.608 nan 8.230 nan 0.000 0.440 113 E N 2.495 122.747 120.200 0.087 0.000 2.467 113 E HA 0.020 4.370 4.350 0.000 0.000 0.321 113 E C -0.723 175.932 176.600 0.092 0.000 1.388 113 E CA -0.028 56.452 56.400 0.133 0.000 1.508 113 E CB 0.194 30.055 29.700 0.268 0.000 1.250 113 E HN 0.410 nan 8.360 nan 0.000 0.500 114 E N 0.146 120.380 120.200 0.056 0.000 2.393 114 E HA 0.455 4.806 4.350 0.000 0.000 0.273 114 E C -0.655 176.008 176.600 0.106 0.000 0.918 114 E CA -0.740 55.705 56.400 0.074 0.000 0.773 114 E CB 1.457 31.131 29.700 -0.043 0.000 1.275 114 E HN 0.240 nan 8.360 nan 0.000 0.451 115 G N 2.552 111.428 108.800 0.126 0.000 2.353 115 G HA2 -0.123 3.837 3.960 0.000 0.000 0.239 115 G HA3 -0.123 3.837 3.960 0.000 0.000 0.239 115 G C 0.545 175.527 174.900 0.137 0.000 1.295 115 G CA -0.012 45.173 45.100 0.142 0.000 0.884 115 G HN 0.645 nan 8.290 nan 0.000 0.537 116 W N 2.939 124.225 121.300 -0.024 0.000 2.342 116 W HA -0.186 4.474 4.660 0.000 0.000 0.297 116 W C 1.541 178.019 176.519 -0.068 0.000 1.213 116 W CA 1.993 59.306 57.345 -0.053 0.000 1.251 116 W CB -0.170 29.235 29.460 -0.092 0.000 1.136 116 W HN 0.774 nan 8.180 nan 0.000 0.526 117 D N 0.168 120.676 120.400 0.180 0.000 2.117 117 D HA -0.221 4.419 4.640 0.000 0.000 0.198 117 D C 2.042 178.293 176.300 -0.082 0.000 0.982 117 D CA 1.514 55.537 54.000 0.040 0.000 0.828 117 D CB -1.042 39.785 40.800 0.045 0.000 0.967 117 D HN 0.183 nan 8.370 nan 0.000 0.464 118 R N 0.514 120.993 120.500 -0.035 0.000 2.096 118 R HA 0.124 4.464 4.340 0.000 0.000 0.235 118 R C 2.429 178.654 176.300 -0.126 0.000 1.127 118 R CA 1.297 57.371 56.100 -0.043 0.000 0.968 118 R CB -0.459 29.870 30.300 0.049 0.000 0.861 118 R HN 0.286 nan 8.270 nan 0.000 0.440 119 A N 1.226 123.956 122.820 -0.151 0.000 2.067 119 A HA -0.064 4.256 4.320 0.000 0.000 0.219 119 A C 2.095 179.514 177.584 -0.274 0.000 1.158 119 A CA 0.870 52.787 52.037 -0.201 0.000 0.661 119 A CB -0.438 18.434 19.000 -0.214 0.000 0.801 119 A HN 0.181 nan 8.150 nan 0.000 0.452 120 L N -0.555 120.464 121.223 -0.341 0.000 2.127 120 L HA -0.178 4.162 4.340 0.000 0.000 0.211 120 L C 2.371 179.071 176.870 -0.282 0.000 1.089 120 L CA 1.176 55.803 54.840 -0.355 0.000 0.757 120 L CB -0.403 41.458 42.059 -0.330 0.000 0.899 120 L HN 0.377 nan 8.230 nan 0.000 0.434 121 E N -0.133 119.890 120.200 -0.296 0.000 2.230 121 E HA -0.039 4.311 4.350 0.000 0.000 0.192 121 E C 2.333 178.840 176.600 -0.155 0.000 0.987 121 E CA 0.671 56.885 56.400 -0.310 0.000 0.841 121 E CB 0.110 29.390 29.700 -0.700 0.000 0.783 121 E HN 0.514 nan 8.360 nan 0.000 0.481 122 L N 0.687 121.832 121.223 -0.130 0.000 2.109 122 L HA -0.120 4.220 4.340 0.000 0.000 0.207 122 L C 2.251 179.112 176.870 -0.015 0.000 1.086 122 L CA 1.003 55.820 54.840 -0.040 0.000 0.760 122 L CB -0.276 41.733 42.059 -0.083 0.000 0.910 122 L HN 0.022 nan 8.230 nan 0.000 0.437 123 D N 0.450 120.789 120.400 -0.102 0.000 2.117 123 D HA -0.224 4.416 4.640 0.000 0.000 0.197 123 D C 2.318 178.557 176.300 -0.102 0.000 0.987 123 D CA 1.093 55.026 54.000 -0.112 0.000 0.829 123 D CB 0.104 40.800 40.800 -0.173 0.000 0.961 123 D HN 0.037 nan 8.370 nan 0.000 0.460 124 R N -1.275 119.160 120.500 -0.107 0.000 2.120 124 R HA -0.205 4.136 4.340 0.000 0.000 0.234 124 R C 2.180 178.457 176.300 -0.038 0.000 1.123 124 R CA 1.157 57.202 56.100 -0.092 0.000 0.975 124 R CB -0.486 29.753 30.300 -0.100 0.000 0.866 124 R HN 0.326 nan 8.270 nan 0.000 0.446 125 Y N 0.848 121.088 120.300 -0.100 0.000 2.200 125 Y HA -0.147 4.403 4.550 0.000 0.000 0.290 125 Y C 1.878 177.734 175.900 -0.073 0.000 1.137 125 Y CA 1.594 59.651 58.100 -0.071 0.000 1.163 125 Y CB -0.102 38.325 38.460 -0.055 0.000 0.988 125 Y HN 0.005 nan 8.280 nan 0.000 0.518 126 V N -2.294 117.497 119.914 -0.206 0.000 3.217 126 V HA -0.073 4.048 4.120 0.000 0.000 0.264 126 V C 1.821 177.777 176.094 -0.230 0.000 1.135 126 V CA 0.965 63.094 62.300 -0.285 0.000 1.142 126 V CB -0.407 31.335 31.823 -0.134 0.000 0.754 126 V HN 0.366 nan 8.190 nan 0.000 0.484 127 L N 1.645 122.760 121.223 -0.180 0.000 2.221 127 L HA 0.137 4.477 4.340 0.000 0.000 0.202 127 L C 2.485 179.269 176.870 -0.145 0.000 1.074 127 L CA 2.329 57.086 54.840 -0.139 0.000 0.795 127 L CB -0.673 41.318 42.059 -0.113 0.000 0.960 127 L HN 0.706 nan 8.230 nan 0.000 0.458 128 T N -5.568 108.892 114.554 -0.156 0.000 3.003 128 T HA 0.272 4.622 4.350 0.000 0.000 0.261 128 T C 1.370 175.976 174.700 -0.156 0.000 1.003 128 T CA 0.615 62.638 62.100 -0.129 0.000 0.917 128 T CB 0.826 69.642 68.868 -0.087 0.000 1.084 128 T HN 0.329 nan 8.240 nan 0.000 0.522 129 G N 1.833 110.467 108.800 -0.277 0.000 2.184 129 G HA2 -0.268 3.692 3.960 0.000 0.000 0.264 129 G HA3 -0.268 3.692 3.960 0.000 0.000 0.264 129 G C -0.066 174.794 174.900 -0.065 0.000 0.975 129 G CA 0.414 45.313 45.100 -0.334 0.000 0.642 129 G HN 0.692 nan 8.290 nan 0.000 0.536 130 K N 0.256 120.659 120.400 0.005 0.000 2.110 130 K HA 0.632 4.952 4.320 0.000 0.000 0.263 130 K C 0.702 177.410 176.600 0.180 0.000 0.975 130 K CA 0.164 56.501 56.287 0.083 0.000 0.895 130 K CB 1.639 34.154 32.500 0.024 0.000 1.060 130 K HN 1.368 nan 8.250 nan 0.000 0.448 131 G N 1.329 110.219 108.800 0.150 0.000 2.462 131 G HA2 -0.168 3.792 3.960 0.000 0.000 0.685 131 G HA3 -0.168 3.792 3.960 0.000 0.000 0.685 131 G C -1.524 173.422 174.900 0.078 0.000 1.295 131 G CA -0.949 44.228 45.100 0.128 0.000 0.941 131 G HN 0.567 nan 8.290 nan 0.000 0.554 132 N N 0.835 119.555 118.700 0.033 0.000 2.746 132 N HA 0.578 5.318 4.740 0.000 0.000 0.250 132 N C -1.101 174.352 175.510 -0.095 0.000 1.146 132 N CA -1.980 51.027 53.050 -0.071 0.000 0.828 132 N CB 1.922 40.370 38.487 -0.066 0.000 1.158 132 N HN 0.087 nan 8.380 nan 0.000 0.519 133 P HA -0.219 nan 4.420 nan 0.000 0.217 133 P C 1.237 178.476 177.300 -0.102 0.000 1.162 133 P CA 1.777 64.743 63.100 -0.223 0.000 0.901 133 P CB 0.186 31.571 31.700 -0.524 0.000 0.793 134 S N -1.150 114.491 115.700 -0.099 0.000 2.469 134 S HA -0.237 4.233 4.470 0.000 0.000 0.238 134 S C 2.096 176.650 174.600 -0.078 0.000 0.998 134 S CA 1.111 59.299 58.200 -0.020 0.000 0.957 134 S CB -1.080 62.139 63.200 0.031 0.000 0.764 134 S HN 0.232 nan 8.310 nan 0.000 0.514 135 Q N -0.091 119.597 119.800 -0.187 0.000 2.245 135 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 135 Q C 1.395 177.113 176.000 -0.471 0.000 0.955 135 Q CA 1.068 56.665 55.803 -0.343 0.000 0.870 135 Q CB -0.002 28.453 28.738 -0.471 0.000 0.945 135 Q HN 0.774 nan 8.270 nan 0.000 0.461 136 H N -1.176 117.871 119.070 -0.038 0.000 2.740 136 H HA 0.200 4.757 4.556 0.000 0.000 0.265 136 H C 0.239 175.560 175.328 -0.012 0.000 0.978 136 H CA -0.092 55.938 56.048 -0.029 0.000 1.198 136 H CB 0.557 30.290 29.762 -0.048 0.000 1.467 136 H HN 0.159 nan 8.280 nan 0.000 0.511 137 L N 2.009 123.273 121.223 0.067 0.000 2.461 137 L HA 0.031 4.371 4.340 0.000 0.000 0.272 137 L C 0.663 177.592 176.870 0.098 0.000 1.197 137 L CA 0.113 55.002 54.840 0.081 0.000 0.836 137 L CB 0.588 42.687 42.059 0.066 0.000 1.105 137 L HN -0.003 nan 8.230 nan 0.000 0.477 138 T N 3.785 118.439 114.554 0.167 0.000 2.930 138 T HA 0.018 4.368 4.350 0.000 0.000 0.306 138 T C -1.483 173.214 174.700 -0.005 0.000 1.045 138 T CA -0.807 61.351 62.100 0.097 0.000 1.134 138 T CB 1.070 70.031 68.868 0.155 0.000 0.961 138 T HN 0.473 nan 8.240 nan 0.000 0.545 139 P HA -0.172 nan 4.420 nan 0.000 0.217 139 P C 1.624 178.789 177.300 -0.224 0.000 1.158 139 P CA 0.638 63.677 63.100 -0.102 0.000 0.887 139 P CB -0.024 31.614 31.700 -0.104 0.000 0.792 140 V N -2.044 117.564 119.914 -0.510 0.000 2.720 140 V HA -0.167 3.953 4.120 0.000 0.000 0.256 140 V C 1.284 177.104 176.094 -0.457 0.000 1.082 140 V CA 1.705 63.506 62.300 -0.832 0.000 1.101 140 V CB -1.071 30.092 31.823 -1.100 0.000 0.693 140 V HN -0.055 nan 8.190 nan 0.000 0.479 141 F N 0.162 120.078 119.950 -0.058 0.000 2.695 141 F HA 0.392 4.919 4.527 0.000 0.000 0.303 141 F C 1.295 177.057 175.800 -0.064 0.000 1.091 141 F CA -0.582 57.386 58.000 -0.053 0.000 1.300 141 F CB -0.180 38.763 39.000 -0.095 0.000 1.071 141 F HN 0.010 nan 8.300 nan 0.000 0.578 142 K N 2.126 122.592 120.400 0.110 0.000 2.121 142 K HA 0.173 4.493 4.320 0.000 0.000 0.235 142 K C 0.350 176.952 176.600 0.002 0.000 1.200 142 K CA 0.027 56.378 56.287 0.107 0.000 1.115 142 K CB -0.421 32.172 32.500 0.155 0.000 1.474 142 K HN 0.192 nan 8.250 nan 0.000 0.295 143 T N -3.206 111.286 114.554 -0.103 0.000 2.901 143 T HA 0.239 4.589 4.350 0.000 0.000 0.293 143 T C 0.950 175.476 174.700 -0.291 0.000 1.084 143 T CA -1.063 60.922 62.100 -0.192 0.000 1.008 143 T CB 2.014 70.919 68.868 0.060 0.000 1.170 143 T HN 0.223 nan 8.240 nan 0.000 0.509 144 K N 0.204 120.464 120.400 -0.233 0.000 2.097 144 K HA -0.051 4.269 4.320 0.000 0.000 0.206 144 K C 0.467 177.078 176.600 0.017 0.000 1.049 144 K CA 1.260 57.492 56.287 -0.092 0.000 0.933 144 K CB -0.161 32.347 32.500 0.013 0.000 0.717 144 K HN 0.688 nan 8.250 nan 0.000 0.442 148 D N 0.953 121.385 120.400 0.053 0.000 2.149 148 D HA -0.062 4.578 4.640 0.000 0.000 0.201 148 D C 1.958 178.330 176.300 0.120 0.000 0.972 148 D CA 1.198 55.288 54.000 0.149 0.000 0.835 148 D CB 0.331 41.263 40.800 0.220 0.000 0.966 148 D HN 0.175 nan 8.370 nan 0.000 0.476 149 L N 0.700 121.840 121.223 -0.138 0.000 2.017 149 L HA -0.104 4.237 4.340 0.000 0.000 0.208 149 L C 2.101 178.911 176.870 -0.100 0.000 1.073 149 L CA 1.460 56.020 54.840 -0.467 0.000 0.745 149 L CB -0.588 41.118 42.059 -0.588 0.000 0.894 149 L HN -0.035 nan 8.230 nan 0.000 0.432 150 L N -0.446 120.740 121.223 -0.062 0.000 2.093 150 L HA -0.185 4.156 4.340 0.000 0.000 0.208 150 L C 2.323 179.317 176.870 0.206 0.000 1.085 150 L CA 1.512 56.387 54.840 0.059 0.000 0.755 150 L CB -0.770 41.321 42.059 0.054 0.000 0.904 150 L HN 0.372 nan 8.230 nan 0.000 0.435 151 D N -0.602 119.940 120.400 0.237 0.000 2.144 151 D HA -0.263 4.377 4.640 0.000 0.000 0.200 151 D C 1.964 178.365 176.300 0.168 0.000 0.978 151 D CA 0.970 55.116 54.000 0.244 0.000 0.833 151 D CB -0.117 40.825 40.800 0.236 0.000 0.961 151 D HN 0.348 nan 8.370 nan 0.000 0.470 152 W N 0.982 122.335 121.300 0.089 0.000 2.363 152 W HA -0.044 4.616 4.660 0.000 0.000 0.296 152 W C 1.875 178.453 176.519 0.098 0.000 1.212 152 W CA 1.305 58.726 57.345 0.126 0.000 1.260 152 W CB -0.354 29.241 29.460 0.226 0.000 1.131 152 W HN -0.022 nan 8.180 nan 0.000 0.530 153 I N 0.622 121.049 120.570 -0.238 0.000 2.315 153 I HA -0.275 3.895 4.170 0.000 0.000 0.248 153 I C 2.727 178.639 176.117 -0.342 0.000 1.117 153 I CA 1.667 62.672 61.300 -0.492 0.000 1.404 153 I CB -0.774 37.104 38.000 -0.203 0.000 1.071 153 I HN 0.019 nan 8.210 nan 0.000 0.419 154 R N 1.188 121.547 120.500 -0.236 0.000 2.081 154 R HA -0.210 4.130 4.340 0.000 0.000 0.235 154 R C 2.229 178.395 176.300 -0.223 0.000 1.131 154 R CA 1.663 57.594 56.100 -0.281 0.000 0.960 154 R CB -0.136 29.914 30.300 -0.417 0.000 0.856 154 R HN 0.432 nan 8.270 nan 0.000 0.436 155 Q N -0.828 118.855 119.800 -0.194 0.000 2.046 155 Q HA -0.223 4.117 4.340 0.000 0.000 0.200 155 Q C 1.929 177.833 176.000 -0.160 0.000 0.975 155 Q CA 1.808 57.526 55.803 -0.141 0.000 0.836 155 Q CB -0.295 28.405 28.738 -0.063 0.000 0.896 155 Q HN 0.419 nan 8.270 nan 0.000 0.428 156 Y N 1.826 121.852 120.300 -0.457 0.000 2.165 156 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 156 Y C 1.498 177.304 175.900 -0.157 0.000 1.155 156 Y CA 1.798 59.670 58.100 -0.381 0.000 1.164 156 Y CB -0.215 37.696 38.460 -0.916 0.000 0.978 156 Y HN 0.136 nan 8.280 nan 0.000 0.513 157 N N -0.585 118.087 118.700 -0.046 0.000 2.396 157 N HA -0.067 4.673 4.740 0.000 0.000 0.180 157 N C 1.480 176.932 175.510 -0.097 0.000 1.028 157 N CA 0.511 53.535 53.050 -0.043 0.000 0.893 157 N CB -0.148 38.300 38.487 -0.065 0.000 0.967 157 N HN 0.400 nan 8.380 nan 0.000 0.440 158 A N 0.293 123.040 122.820 -0.121 0.000 2.308 158 A HA 0.047 4.367 4.320 0.000 0.000 0.217 158 A C 0.583 178.090 177.584 -0.128 0.000 1.216 158 A CA -0.172 51.796 52.037 -0.116 0.000 0.864 158 A CB 0.094 19.027 19.000 -0.112 0.000 0.902 158 A HN 0.118 nan 8.150 nan 0.000 0.499 159 N N 1.023 119.624 118.700 -0.165 0.000 2.411 159 N HA 0.204 4.944 4.740 0.000 0.000 0.259 159 N C -2.175 173.172 175.510 -0.273 0.000 1.103 159 N CA -1.838 51.069 53.050 -0.239 0.000 0.954 159 N CB 1.364 39.645 38.487 -0.344 0.000 1.085 159 N HN -0.053 nan 8.380 nan 0.000 0.485 160 P HA -0.017 nan 4.420 nan 0.000 0.230 160 P C 0.356 177.533 177.300 -0.206 0.000 1.158 160 P CA 1.118 64.116 63.100 -0.170 0.000 0.769 160 P CB 0.343 31.968 31.700 -0.123 0.000 0.807 161 K N -1.799 118.397 120.400 -0.339 0.000 2.418 161 K HA -0.002 4.318 4.320 0.000 0.000 0.195 161 K C 0.366 176.765 176.600 -0.335 0.000 1.035 161 K CA 0.369 56.451 56.287 -0.341 0.000 1.003 161 K CB -0.117 32.151 32.500 -0.385 0.000 0.793 161 K HN 0.342 nan 8.250 nan 0.000 0.494 162 H N 0.909 119.855 119.070 -0.207 0.000 2.552 162 H HA 0.169 4.725 4.556 0.000 0.000 0.311 162 H C 0.428 175.685 175.328 -0.119 0.000 1.071 162 H CA -0.370 55.546 56.048 -0.219 0.000 1.307 162 H CB 1.319 30.741 29.762 -0.566 0.000 1.416 162 H HN -0.192 nan 8.280 nan 0.000 0.464 163 K N 1.186 121.627 120.400 0.068 0.000 2.546 163 K HA 0.112 4.432 4.320 0.000 0.000 0.198 163 K C 0.220 176.854 176.600 0.056 0.000 1.028 163 K CA -0.053 56.257 56.287 0.038 0.000 1.150 163 K CB 0.291 32.809 32.500 0.030 0.000 0.876 163 K HN 0.343 nan 8.250 nan 0.000 0.508 164 S N 0.069 115.825 115.700 0.094 0.000 2.537 164 S HA 0.444 4.915 4.470 0.000 0.000 0.271 164 S C -1.473 173.227 174.600 0.167 0.000 1.148 164 S CA -0.812 57.452 58.200 0.107 0.000 0.868 164 S CB 1.291 64.554 63.200 0.105 0.000 1.115 164 S HN 0.063 nan 8.310 nan 0.000 0.461 165 K N 1.809 122.279 120.400 0.117 0.000 2.156 165 K HA 0.667 4.987 4.320 0.000 0.000 0.250 165 K C -1.145 175.501 176.600 0.076 0.000 0.955 165 K CA -0.894 55.461 56.287 0.115 0.000 0.855 165 K CB 1.869 34.398 32.500 0.048 0.000 1.101 165 K HN 0.397 nan 8.250 nan 0.000 0.434 166 V N 3.702 123.633 119.914 0.029 0.000 2.407 166 V HA 0.291 4.411 4.120 0.000 0.000 0.278 166 V C -0.016 176.068 176.094 -0.018 0.000 1.037 166 V CA -0.790 61.493 62.300 -0.030 0.000 0.900 166 V CB 0.999 32.737 31.823 -0.142 0.000 0.983 166 V HN 0.603 nan 8.190 nan 0.000 0.459 167 R N 3.354 123.865 120.500 0.018 0.000 2.486 167 R HA 0.630 4.970 4.340 0.000 0.000 0.286 167 R C -0.891 175.415 176.300 0.010 0.000 0.999 167 R CA -0.733 55.386 56.100 0.032 0.000 0.993 167 R CB 1.830 32.198 30.300 0.113 0.000 1.084 167 R HN 0.434 nan 8.270 nan 0.000 0.487 168 V N 4.695 124.595 119.914 -0.024 0.000 2.357 168 V HA 0.381 4.501 4.120 0.000 0.000 0.284 168 V C -0.039 176.008 176.094 -0.078 0.000 1.018 168 V CA -0.580 61.682 62.300 -0.064 0.000 0.841 168 V CB 1.280 33.041 31.823 -0.103 0.000 0.991 168 V HN 0.509 nan 8.190 nan 0.000 0.437 169 I N 3.639 124.174 120.570 -0.058 0.000 2.693 169 I HA 0.809 4.979 4.170 0.000 0.000 0.303 169 I C 0.762 176.834 176.117 -0.076 0.000 1.025 169 I CA 0.113 61.356 61.300 -0.096 0.000 1.086 169 I CB 2.035 40.057 38.000 0.037 0.000 1.268 169 I HN 0.653 nan 8.210 nan 0.000 0.440 173 I N -0.083 120.628 120.570 0.236 0.000 2.944 173 I HA 0.294 4.464 4.170 0.000 0.000 0.334 173 I C 0.635 176.933 176.117 0.303 0.000 1.420 173 I CA -0.565 60.872 61.300 0.229 0.000 0.856 173 I CB 0.873 38.988 38.000 0.191 0.000 2.091 173 I HN 0.099 nan 8.210 nan 0.000 0.571 174 Q N 1.768 121.714 119.800 0.242 0.000 2.482 174 Q HA 0.113 4.453 4.340 0.000 0.000 0.209 174 Q C 0.412 176.590 176.000 0.297 0.000 0.961 174 Q CA 0.577 56.516 55.803 0.226 0.000 0.945 174 Q CB 0.181 29.007 28.738 0.146 0.000 1.012 174 Q HN 0.842 nan 8.270 nan 0.000 0.515 175 S N -1.914 113.896 115.700 0.184 0.000 2.627 175 S HA 0.426 4.896 4.470 0.000 0.000 0.268 175 S C -1.008 173.423 174.600 -0.282 0.000 1.130 175 S CA -0.947 57.181 58.200 -0.120 0.000 0.819 175 S CB 1.708 64.887 63.200 -0.034 0.000 1.100 175 S HN -0.111 nan 8.310 nan 0.000 0.465 176 V N 2.743 122.371 119.914 -0.478 0.000 2.454 176 V HA 0.428 4.548 4.120 0.000 0.000 0.267 176 V C -0.527 175.488 176.094 -0.132 0.000 0.993 176 V CA -0.827 61.272 62.300 -0.335 0.000 0.836 176 V CB 0.529 32.056 31.823 -0.494 0.000 1.055 176 V HN 0.849 nan 8.190 nan 0.000 0.452 177 N N 1.847 120.515 118.700 -0.053 0.000 2.288 177 N HA 0.069 4.809 4.740 0.000 0.000 0.237 177 N C 1.306 176.897 175.510 0.134 0.000 1.311 177 N CA -0.136 52.934 53.050 0.033 0.000 0.909 177 N CB 1.024 39.526 38.487 0.024 0.000 1.167 177 N HN 0.673 nan 8.380 nan 0.000 0.476 178 E N 0.154 120.443 120.200 0.149 0.000 2.204 178 E HA -0.208 4.142 4.350 0.000 0.000 0.195 178 E C 1.038 177.726 176.600 0.147 0.000 0.990 178 E CA 0.941 57.466 56.400 0.208 0.000 0.821 178 E CB 0.009 29.763 29.700 0.089 0.000 0.750 178 E HN 0.515 nan 8.360 nan 0.000 0.477 179 N N 0.122 118.856 118.700 0.056 0.000 2.205 179 N HA -0.159 4.581 4.740 0.000 0.000 0.186 179 N C 1.740 177.247 175.510 -0.004 0.000 1.015 179 N CA 1.309 54.364 53.050 0.008 0.000 0.862 179 N CB -0.744 37.715 38.487 -0.047 0.000 0.986 179 N HN 0.067 nan 8.380 nan 0.000 0.429 180 V N 0.312 120.204 119.914 -0.036 0.000 2.358 180 V HA -0.215 3.905 4.120 0.000 0.000 0.246 180 V C 1.865 177.866 176.094 -0.155 0.000 1.047 180 V CA 1.430 63.665 62.300 -0.110 0.000 1.035 180 V CB -0.827 30.852 31.823 -0.239 0.000 0.658 180 V HN 0.137 nan 8.190 nan 0.000 0.452 181 Y N 0.772 121.062 120.300 -0.018 0.000 2.181 181 Y HA -0.139 4.411 4.550 0.000 0.000 0.288 181 Y C 2.539 178.438 175.900 -0.002 0.000 1.146 181 Y CA 1.453 59.543 58.100 -0.017 0.000 1.164 181 Y CB -0.592 37.854 38.460 -0.024 0.000 0.982 181 Y HN 0.299 nan 8.280 nan 0.000 0.515 182 N N 0.072 118.859 118.700 0.145 0.000 2.309 182 N HA -0.146 4.594 4.740 0.000 0.000 0.182 182 N C 1.263 176.809 175.510 0.060 0.000 1.018 182 N CA 0.845 53.946 53.050 0.086 0.000 0.876 182 N CB -0.367 38.153 38.487 0.054 0.000 0.972 182 N HN 0.417 nan 8.380 nan 0.000 0.434 183 N N 1.116 119.837 118.700 0.036 0.000 2.142 183 N HA 0.005 4.745 4.740 0.000 0.000 0.186 183 N C 1.888 177.435 175.510 0.063 0.000 1.023 183 N CA 0.532 53.598 53.050 0.026 0.000 0.852 183 N CB -0.140 38.342 38.487 -0.008 0.000 0.998 183 N HN 0.311 nan 8.380 nan 0.000 0.424 184 I N 0.762 121.361 120.570 0.049 0.000 2.202 184 I HA -0.181 3.989 4.170 0.000 0.000 0.242 184 I C 1.947 178.141 176.117 0.127 0.000 1.091 184 I CA 0.592 61.934 61.300 0.070 0.000 1.368 184 I CB -0.124 37.898 38.000 0.036 0.000 1.058 184 I HN 0.025 nan 8.210 nan 0.000 0.410 185 I N 0.789 121.427 120.570 0.113 0.000 2.127 185 I HA -0.259 3.911 4.170 0.000 0.000 0.241 185 I C 2.633 178.809 176.117 0.099 0.000 1.075 185 I CA 1.681 63.042 61.300 0.102 0.000 1.334 185 I CB -1.187 36.864 38.000 0.085 0.000 1.040 185 I HN 0.295 nan 8.210 nan 0.000 0.405 186 E N -0.234 120.024 120.200 0.097 0.000 2.110 186 E HA -0.257 4.093 4.350 0.000 0.000 0.193 186 E C 2.133 178.802 176.600 0.114 0.000 0.988 186 E CA 1.226 57.678 56.400 0.086 0.000 0.804 186 E CB -0.546 29.196 29.700 0.070 0.000 0.745 186 E HN 0.571 nan 8.360 nan 0.000 0.458 187 Y N 0.794 121.117 120.300 0.039 0.000 2.314 187 Y HA -0.063 4.487 4.550 0.000 0.000 0.293 187 Y C 2.108 178.054 175.900 0.077 0.000 1.129 187 Y CA 1.009 59.145 58.100 0.060 0.000 1.201 187 Y CB 0.007 38.508 38.460 0.068 0.000 0.999 187 Y HN -0.060 nan 8.280 nan 0.000 0.541 188 I N -0.259 120.415 120.570 0.174 0.000 2.406 188 I HA -0.216 3.954 4.170 0.000 0.000 0.249 188 I C 2.387 178.520 176.117 0.025 0.000 1.122 188 I CA 1.146 62.513 61.300 0.111 0.000 1.431 188 I CB -0.369 37.715 38.000 0.140 0.000 1.087 188 I HN 0.071 nan 8.210 nan 0.000 0.424 189 K N 1.552 121.968 120.400 0.027 0.000 2.057 189 K HA -0.160 4.160 4.320 0.000 0.000 0.207 189 K C 2.163 178.747 176.600 -0.027 0.000 1.049 189 K CA 1.564 57.855 56.287 0.007 0.000 0.931 189 K CB -0.027 32.484 32.500 0.018 0.000 0.714 189 K HN 0.286 nan 8.250 nan 0.000 0.440 190 A N 0.604 123.388 122.820 -0.060 0.000 1.930 190 A HA -0.057 4.263 4.320 0.000 0.000 0.215 190 A C 1.530 179.030 177.584 -0.141 0.000 1.176 190 A CA 1.468 53.448 52.037 -0.094 0.000 0.632 190 A CB -0.287 18.651 19.000 -0.103 0.000 0.819 190 A HN 0.370 nan 8.150 nan 0.000 0.445 191 N N -0.976 117.588 118.700 -0.226 0.000 2.388 191 N HA 0.047 4.787 4.740 0.000 0.000 0.176 191 N C 0.142 175.609 175.510 -0.072 0.000 1.062 191 N CA 0.577 53.503 53.050 -0.207 0.000 0.895 191 N CB 0.386 38.625 38.487 -0.414 0.000 1.018 191 N HN 0.361 nan 8.380 nan 0.000 0.456 192 N N -0.663 118.016 118.700 -0.035 0.000 2.926 192 N HA 0.012 4.752 4.740 0.000 0.000 0.201 192 N C -0.093 175.425 175.510 0.013 0.000 1.419 192 N CA 0.082 53.138 53.050 0.011 0.000 0.838 192 N CB -0.206 38.319 38.487 0.063 0.000 1.534 192 N HN -0.019 nan 8.380 nan 0.000 0.569 193 S N -0.020 115.679 115.700 -0.001 0.000 2.441 193 S HA -0.227 4.243 4.470 0.000 0.000 0.242 193 S C 1.678 176.281 174.600 0.005 0.000 1.018 193 S CA 1.048 59.251 58.200 0.004 0.000 0.988 193 S CB -0.015 63.184 63.200 -0.003 0.000 0.778 193 S HN 0.526 nan 8.310 nan 0.000 0.498 194 K N 1.032 121.430 120.400 -0.004 0.000 2.209 194 K HA 0.080 4.401 4.320 0.000 0.000 0.204 194 K C 1.828 178.426 176.600 -0.003 0.000 1.048 194 K CA 0.969 57.249 56.287 -0.012 0.000 0.940 194 K CB -0.247 32.232 32.500 -0.035 0.000 0.729 194 K HN 0.434 nan 8.250 nan 0.000 0.451 195 L N 0.719 121.951 121.223 0.014 0.000 2.395 195 L HA -0.092 4.248 4.340 0.000 0.000 0.218 195 L C 2.066 178.961 176.870 0.042 0.000 1.130 195 L CA -0.109 54.751 54.840 0.033 0.000 0.826 195 L CB -0.175 41.924 42.059 0.066 0.000 0.941 195 L HN 0.209 nan 8.230 nan 0.000 0.451 196 L N 1.140 122.386 121.223 0.039 0.000 2.051 196 L HA -0.169 4.171 4.340 0.000 0.000 0.214 196 L C -0.449 176.442 176.870 0.035 0.000 1.076 196 L CA 2.269 57.134 54.840 0.041 0.000 0.758 196 L CB -1.313 40.766 42.059 0.033 0.000 0.890 196 L HN 0.102 nan 8.230 nan 0.000 0.433 197 P HA -0.163 nan 4.420 nan 0.000 0.216 197 P C 1.170 178.486 177.300 0.026 0.000 1.150 197 P CA 1.329 64.441 63.100 0.021 0.000 0.837 197 P CB -0.145 31.562 31.700 0.012 0.000 0.786 198 R N -0.912 119.606 120.500 0.030 0.000 2.285 198 R HA 0.016 4.356 4.340 0.000 0.000 0.213 198 R C 1.805 178.132 176.300 0.045 0.000 1.068 198 R CA 0.765 56.886 56.100 0.035 0.000 1.004 198 R CB -1.024 29.298 30.300 0.038 0.000 0.873 198 R HN 0.237 nan 8.270 nan 0.000 0.467 199 V N 0.051 119.996 119.914 0.051 0.000 3.250 199 V HA -0.094 4.027 4.120 0.000 0.000 0.240 199 V C 2.001 178.129 176.094 0.057 0.000 1.275 199 V CA 0.902 63.239 62.300 0.062 0.000 1.206 199 V CB 0.557 32.426 31.823 0.077 0.000 0.976 199 V HN 0.138 nan 8.190 nan 0.000 0.467 200 E N 2.831 123.059 120.200 0.046 0.000 2.149 200 E HA -0.336 4.014 4.350 0.000 0.000 0.215 200 E C 1.682 178.295 176.600 0.022 0.000 1.055 200 E CA 2.823 59.244 56.400 0.034 0.000 0.870 200 E CB -0.482 29.233 29.700 0.026 0.000 0.764 200 E HN 0.837 nan 8.360 nan 0.000 0.463 201 E N -0.922 119.292 120.200 0.022 0.000 2.501 201 E HA 0.120 4.470 4.350 0.000 0.000 0.201 201 E C 1.575 178.193 176.600 0.030 0.000 1.016 201 E CA -0.228 56.181 56.400 0.015 0.000 0.920 201 E CB 0.144 29.852 29.700 0.013 0.000 1.023 201 E HN 0.198 nan 8.360 nan 0.000 0.474 202 K N 0.791 121.219 120.400 0.046 0.000 2.076 202 K HA -0.018 4.303 4.320 0.000 0.000 0.204 202 K C 2.203 178.848 176.600 0.075 0.000 1.051 202 K CA 1.244 57.577 56.287 0.077 0.000 0.949 202 K CB -0.096 32.453 32.500 0.083 0.000 0.726 202 K HN 0.259 nan 8.250 nan 0.000 0.443 203 I N -0.761 119.832 120.570 0.039 0.000 2.439 203 I HA -0.119 4.051 4.170 0.000 0.000 0.251 203 I C 1.915 177.900 176.117 -0.221 0.000 1.139 203 I CA 1.445 62.715 61.300 -0.049 0.000 1.438 203 I CB -0.085 37.951 38.000 0.060 0.000 1.085 203 I HN -0.115 nan 8.210 nan 0.000 0.427 204 K N 0.986 121.324 120.400 -0.103 0.000 2.148 204 K HA -0.014 4.306 4.320 0.000 0.000 0.204 204 K C 2.091 178.634 176.600 -0.095 0.000 1.050 204 K CA 1.316 57.538 56.287 -0.108 0.000 0.942 204 K CB -0.421 32.053 32.500 -0.044 0.000 0.724 204 K HN 0.555 nan 8.250 nan 0.000 0.446 205 G N 0.225 109.013 108.800 -0.020 0.000 2.494 205 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 205 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 205 G C 1.333 176.226 174.900 -0.012 0.000 1.140 205 G CA 0.018 45.158 45.100 0.067 0.000 0.801 205 G HN 0.142 nan 8.290 nan 0.000 0.536 206 L N 0.200 121.372 121.223 -0.086 0.000 2.156 206 L HA 0.120 4.460 4.340 0.000 0.000 0.208 206 L C 2.715 179.382 176.870 -0.340 0.000 1.095 206 L CA 0.287 55.012 54.840 -0.192 0.000 0.770 206 L CB -0.227 41.827 42.059 -0.007 0.000 0.914 206 L HN 0.172 nan 8.230 nan 0.000 0.439 207 I N 0.656 120.891 120.570 -0.559 0.000 2.091 207 I HA -0.259 3.911 4.170 0.000 0.000 0.239 207 I C -0.231 175.752 176.117 -0.223 0.000 1.061 207 I CA 1.715 62.699 61.300 -0.527 0.000 1.317 207 I CB -1.638 36.074 38.000 -0.481 0.000 1.031 207 I HN 0.253 nan 8.210 nan 0.000 0.401 208 P HA -0.107 nan 4.420 nan 0.000 0.222 208 P C 1.447 178.702 177.300 -0.076 0.000 1.147 208 P CA 1.553 64.595 63.100 -0.097 0.000 0.790 208 P CB -0.171 31.484 31.700 -0.074 0.000 0.780 209 V N -2.985 116.859 119.914 -0.118 0.000 3.650 209 V HA 0.126 4.246 4.120 0.000 0.000 0.271 209 V C 1.752 177.945 176.094 0.166 0.000 1.281 209 V CA 1.317 63.598 62.300 -0.032 0.000 1.120 209 V CB -1.429 30.244 31.823 -0.250 0.000 0.856 209 V HN 0.166 nan 8.190 nan 0.000 0.443 210 T N -1.958 112.594 114.554 -0.003 0.000 3.092 210 T HA 0.177 4.527 4.350 0.000 0.000 0.258 210 T C 1.429 175.944 174.700 -0.307 0.000 1.031 210 T CA 0.332 62.267 62.100 -0.275 0.000 0.925 210 T CB -0.107 68.480 68.868 -0.468 0.000 1.036 210 T HN 0.699 nan 8.240 nan 0.000 0.544 211 K N 1.715 122.062 120.400 -0.089 0.000 2.360 211 K HA 0.082 4.403 4.320 0.000 0.000 0.201 211 K C 0.187 176.777 176.600 -0.016 0.000 1.046 211 K CA 1.129 57.384 56.287 -0.052 0.000 0.945 211 K CB -0.475 32.016 32.500 -0.014 0.000 0.750 211 K HN 0.690 nan 8.250 nan 0.000 0.464 215 T N 0.976 115.611 114.554 0.136 0.000 2.708 215 T HA -0.070 4.280 4.350 0.000 0.000 0.266 215 T C 1.333 176.114 174.700 0.133 0.000 1.037 215 T CA 1.146 63.313 62.100 0.113 0.000 1.146 215 T CB -0.326 68.606 68.868 0.107 0.000 0.865 215 T HN 0.155 nan 8.240 nan 0.000 0.435 216 F N 2.203 122.218 119.950 0.109 0.000 2.113 216 F HA 0.002 4.530 4.527 0.000 0.000 0.297 216 F C 2.841 178.678 175.800 0.061 0.000 1.103 216 F CA 1.702 59.765 58.000 0.104 0.000 1.248 216 F CB -0.448 38.666 39.000 0.191 0.000 0.999 216 F HN 0.237 nan 8.300 nan 0.000 0.475 217 E N -0.533 119.814 120.200 0.245 0.000 2.347 217 E HA -0.110 4.240 4.350 0.000 0.000 0.196 217 E C 1.809 178.433 176.600 0.039 0.000 1.008 217 E CA 0.961 57.447 56.400 0.143 0.000 0.852 217 E CB -1.257 28.500 29.700 0.094 0.000 0.783 217 E HN 0.446 nan 8.360 nan 0.000 0.505 218 S N -0.642 115.070 115.700 0.020 0.000 2.710 218 S HA 0.351 4.821 4.470 0.000 0.000 0.224 218 S C 0.633 175.214 174.600 -0.032 0.000 0.948 218 S CA -0.502 57.697 58.200 -0.002 0.000 0.949 218 S CB -0.664 62.540 63.200 0.008 0.000 0.778 218 S HN 0.395 nan 8.310 nan 0.000 0.498 219 L N 0.834 122.007 121.223 -0.082 0.000 2.431 219 L HA 0.437 4.777 4.340 0.000 0.000 0.260 219 L C 0.938 177.762 176.870 -0.076 0.000 1.098 219 L CA -0.731 54.041 54.840 -0.114 0.000 0.800 219 L CB 1.076 42.975 42.059 -0.267 0.000 1.210 219 L HN 0.094 nan 8.230 nan 0.000 0.465 220 T N -0.019 114.499 114.554 -0.059 0.000 2.913 220 T HA 0.033 4.383 4.350 0.000 0.000 0.297 220 T C 1.029 175.703 174.700 -0.043 0.000 1.029 220 T CA -0.262 61.815 62.100 -0.039 0.000 1.104 220 T CB 0.817 69.666 68.868 -0.032 0.000 0.964 220 T HN 0.689 nan 8.240 nan 0.000 0.532 221 K N 2.613 123.000 120.400 -0.021 0.000 2.052 221 K HA -0.248 4.072 4.320 0.000 0.000 0.215 221 K C 1.564 178.152 176.600 -0.020 0.000 1.053 221 K CA 2.437 58.718 56.287 -0.009 0.000 0.934 221 K CB -0.164 32.336 32.500 -0.001 0.000 0.717 221 K HN 0.646 nan 8.250 nan 0.000 0.450 222 E N 0.710 120.892 120.200 -0.030 0.000 2.160 222 E HA -0.154 4.196 4.350 0.000 0.000 0.195 222 E C 1.904 178.461 176.600 -0.073 0.000 0.991 222 E CA 1.493 57.867 56.400 -0.043 0.000 0.810 222 E CB -0.012 29.662 29.700 -0.043 0.000 0.742 222 E HN 0.480 nan 8.360 nan 0.000 0.466 223 E N 0.368 120.520 120.200 -0.081 0.000 2.072 223 E HA -0.120 4.230 4.350 0.000 0.000 0.190 223 E C 1.750 178.296 176.600 -0.089 0.000 0.982 223 E CA 0.889 57.216 56.400 -0.122 0.000 0.803 223 E CB 0.060 29.725 29.700 -0.058 0.000 0.755 223 E HN 0.175 nan 8.360 nan 0.000 0.453 224 K N 0.662 121.021 120.400 -0.069 0.000 2.097 224 K HA -0.172 4.148 4.320 0.000 0.000 0.205 224 K C 2.108 178.829 176.600 0.201 0.000 1.050 224 K CA 1.122 57.410 56.287 0.002 0.000 0.938 224 K CB -0.046 32.457 32.500 0.006 0.000 0.718 224 K HN 0.089 nan 8.250 nan 0.000 0.442 225 E N 1.516 121.759 120.200 0.073 0.000 2.150 225 E HA -0.180 4.170 4.350 0.000 0.000 0.193 225 E C 2.116 178.732 176.600 0.026 0.000 0.985 225 E CA 0.876 57.311 56.400 0.057 0.000 0.814 225 E CB 0.215 29.922 29.700 0.012 0.000 0.752 225 E HN 0.091 nan 8.360 nan 0.000 0.466 226 K N -0.049 120.311 120.400 -0.067 0.000 2.103 226 K HA -0.155 4.165 4.320 0.000 0.000 0.204 226 K C 1.594 178.122 176.600 -0.119 0.000 1.052 226 K CA 1.059 57.253 56.287 -0.154 0.000 0.945 226 K CB -0.133 32.179 32.500 -0.314 0.000 0.722 226 K HN 0.208 nan 8.250 nan 0.000 0.443 227 Y N 0.817 121.188 120.300 0.119 0.000 2.314 227 Y HA -0.109 4.441 4.550 0.000 0.000 0.293 227 Y C 2.380 178.399 175.900 0.199 0.000 1.129 227 Y CA 0.503 58.724 58.100 0.202 0.000 1.201 227 Y CB -0.456 38.227 38.460 0.371 0.000 0.999 227 Y HN -0.196 nan 8.280 nan 0.000 0.541 228 V N -0.360 119.748 119.914 0.323 0.000 2.407 228 V HA -0.264 3.856 4.120 0.000 0.000 0.248 228 V C 2.297 178.461 176.094 0.116 0.000 1.055 228 V CA 1.259 63.673 62.300 0.191 0.000 1.049 228 V CB -0.541 31.363 31.823 0.134 0.000 0.662 228 V HN 0.324 nan 8.190 nan 0.000 0.455 229 L N -0.353 120.923 121.223 0.089 0.000 2.156 229 L HA -0.086 4.254 4.340 0.000 0.000 0.208 229 L C 2.212 179.121 176.870 0.064 0.000 1.095 229 L CA 1.790 56.662 54.840 0.052 0.000 0.770 229 L CB -1.255 40.816 42.059 0.020 0.000 0.914 229 L HN 0.376 nan 8.230 nan 0.000 0.439 230 D N -0.045 120.414 120.400 0.098 0.000 2.144 230 D HA -0.115 4.525 4.640 0.000 0.000 0.199 230 D C 2.212 178.583 176.300 0.119 0.000 0.984 230 D CA 1.370 55.439 54.000 0.115 0.000 0.834 230 D CB 0.198 41.108 40.800 0.184 0.000 0.955 230 D HN 0.256 nan 8.370 nan 0.000 0.465 231 A N 0.933 123.834 122.820 0.134 0.000 1.873 231 A HA -0.174 4.146 4.320 0.000 0.000 0.215 231 A C 2.058 179.667 177.584 0.043 0.000 1.186 231 A CA 1.304 53.396 52.037 0.092 0.000 0.616 231 A CB -0.340 18.711 19.000 0.084 0.000 0.823 231 A HN 0.101 nan 8.150 nan 0.000 0.442 232 K N -0.891 119.532 120.400 0.038 0.000 2.063 232 K HA -0.123 4.197 4.320 0.000 0.000 0.208 232 K C 2.111 178.726 176.600 0.024 0.000 1.048 232 K CA 1.824 58.122 56.287 0.018 0.000 0.928 232 K CB -0.408 32.103 32.500 0.018 0.000 0.713 232 K HN 0.460 nan 8.250 nan 0.000 0.442 233 T N 1.594 116.171 114.554 0.037 0.000 2.746 233 T HA -0.082 4.268 4.350 0.000 0.000 0.267 233 T C 1.850 176.578 174.700 0.046 0.000 1.039 233 T CA 1.011 63.135 62.100 0.041 0.000 1.142 233 T CB -0.126 68.768 68.868 0.043 0.000 0.866 233 T HN 0.143 nan 8.240 nan 0.000 0.444 234 I N 0.830 121.430 120.570 0.050 0.000 2.179 234 I HA -0.179 3.991 4.170 0.000 0.000 0.242 234 I C 2.693 178.828 176.117 0.031 0.000 1.088 234 I CA 1.025 62.355 61.300 0.050 0.000 1.357 234 I CB -0.364 37.671 38.000 0.058 0.000 1.051 234 I HN 0.187 nan 8.210 nan 0.000 0.409 235 S N 0.684 116.386 115.700 0.004 0.000 2.368 235 S HA -0.148 4.322 4.470 0.000 0.000 0.225 235 S C 2.240 176.854 174.600 0.024 0.000 1.030 235 S CA 1.319 59.508 58.200 -0.017 0.000 0.999 235 S CB -0.330 62.842 63.200 -0.048 0.000 0.844 235 S HN 0.542 nan 8.310 nan 0.000 0.459 236 A N 1.338 124.178 122.820 0.033 0.000 1.933 236 A HA -0.034 4.286 4.320 0.000 0.000 0.218 236 A C 2.125 179.754 177.584 0.076 0.000 1.175 236 A CA 1.308 53.375 52.037 0.049 0.000 0.628 236 A CB -0.705 18.319 19.000 0.040 0.000 0.814 236 A HN 0.492 nan 8.150 nan 0.000 0.444 237 L N -0.595 120.674 121.223 0.077 0.000 2.046 237 L HA -0.133 4.207 4.340 0.000 0.000 0.208 237 L C 2.329 179.287 176.870 0.147 0.000 1.077 237 L CA 1.441 56.341 54.840 0.101 0.000 0.747 237 L CB -0.216 41.896 42.059 0.089 0.000 0.896 237 L HN 0.413 nan 8.230 nan 0.000 0.432 238 L N -0.313 121.001 121.223 0.152 0.000 2.093 238 L HA -0.192 4.148 4.340 0.000 0.000 0.208 238 L C 2.556 179.643 176.870 0.362 0.000 1.085 238 L CA 1.115 56.107 54.840 0.255 0.000 0.755 238 L CB -0.484 41.650 42.059 0.125 0.000 0.904 238 L HN 0.327 nan 8.230 nan 0.000 0.435 239 E N 0.672 121.017 120.200 0.241 0.000 2.072 239 E HA -0.212 4.138 4.350 0.000 0.000 0.191 239 E C 1.979 178.664 176.600 0.142 0.000 0.985 239 E CA 1.372 57.904 56.400 0.219 0.000 0.801 239 E CB 0.035 29.814 29.700 0.132 0.000 0.750 239 E HN 0.516 nan 8.360 nan 0.000 0.452 240 E N -0.633 119.644 120.200 0.128 0.000 2.371 240 E HA -0.061 4.289 4.350 0.000 0.000 0.194 240 E C 0.621 177.310 176.600 0.149 0.000 1.012 240 E CA 0.705 57.170 56.400 0.110 0.000 0.860 240 E CB -0.244 29.520 29.700 0.107 0.000 0.811 240 E HN 0.275 nan 8.360 nan 0.000 0.502 241 N N 1.038 119.858 118.700 0.200 0.000 2.251 241 N HA 0.054 4.794 4.740 0.000 0.000 0.217 241 N C 1.142 176.724 175.510 0.121 0.000 1.124 241 N CA -0.136 53.111 53.050 0.327 0.000 0.843 241 N CB 0.504 39.198 38.487 0.345 0.000 1.024 241 N HN 0.067 nan 8.380 nan 0.000 0.501 242 K N 0.995 121.368 120.400 -0.045 0.000 2.015 242 K HA -0.234 4.086 4.320 0.000 0.000 0.216 242 K C 1.919 178.279 176.600 -0.401 0.000 1.052 242 K CA 2.053 58.141 56.287 -0.332 0.000 0.937 242 K CB -0.100 32.228 32.500 -0.288 0.000 0.719 242 K HN 0.295 nan 8.250 nan 0.000 0.446 243 S N -0.512 114.925 115.700 -0.439 0.000 2.442 243 S HA -0.158 4.312 4.470 0.000 0.000 0.236 243 S C 1.496 175.852 174.600 -0.406 0.000 1.007 243 S CA 0.927 58.842 58.200 -0.474 0.000 0.965 243 S CB -0.484 62.365 63.200 -0.585 0.000 0.773 243 S HN 0.426 nan 8.310 nan 0.000 0.504 244 Y N 0.692 120.967 120.300 -0.041 0.000 2.461 244 Y HA 0.538 5.088 4.550 0.000 0.000 0.277 244 Y C 1.116 177.017 175.900 0.002 0.000 1.182 244 Y CA -0.415 57.677 58.100 -0.014 0.000 1.276 244 Y CB -0.156 38.307 38.460 0.004 0.000 1.087 244 Y HN 0.224 nan 8.280 nan 0.000 0.519 245 L N -0.027 121.242 121.223 0.077 0.000 3.229 245 L HA 0.218 4.558 4.340 0.000 0.000 0.286 245 L C 0.133 177.078 176.870 0.124 0.000 1.239 245 L CA -0.280 54.651 54.840 0.151 0.000 1.035 245 L CB 0.177 42.448 42.059 0.354 0.000 1.408 245 L HN 0.110 nan 8.230 nan 0.000 0.593 246 N N 1.224 119.920 118.700 -0.007 0.000 2.708 246 N HA -0.180 4.561 4.740 0.000 0.000 0.255 246 N C 1.059 176.527 175.510 -0.071 0.000 1.046 246 N CA 0.746 53.800 53.050 0.007 0.000 0.715 246 N CB -0.808 37.745 38.487 0.110 0.000 0.895 246 N HN 0.471 nan 8.380 nan 0.000 0.545 247 G N 0.123 108.691 108.800 -0.386 0.000 2.448 247 G HA2 -0.215 3.746 3.960 0.000 0.000 0.219 247 G HA3 -0.215 3.746 3.960 0.000 0.000 0.219 247 G C 1.211 175.952 174.900 -0.264 0.000 1.127 247 G CA 0.901 45.522 45.100 -0.797 0.000 0.766 247 G HN 0.565 nan 8.290 nan 0.000 0.552 248 K N 0.971 121.307 120.400 -0.106 0.000 2.486 248 K HA 0.077 4.398 4.320 0.000 0.000 0.194 248 K C 1.368 178.013 176.600 0.074 0.000 1.033 248 K CA 0.320 56.604 56.287 -0.005 0.000 1.004 248 K CB 0.178 32.667 32.500 -0.018 0.000 0.798 248 K HN 0.415 nan 8.250 nan 0.000 0.495 249 S N 0.438 116.212 115.700 0.122 0.000 2.624 249 S HA 0.159 4.629 4.470 0.000 0.000 0.263 249 S C 0.740 175.485 174.600 0.241 0.000 1.287 249 S CA -0.633 57.674 58.200 0.179 0.000 0.990 249 S CB 1.413 64.741 63.200 0.213 0.000 0.950 249 S HN -0.024 nan 8.310 nan 0.000 0.561 250 K N 0.500 121.035 120.400 0.226 0.000 2.296 250 K HA 0.064 4.384 4.320 0.000 0.000 0.200 250 K C 1.913 178.729 176.600 0.359 0.000 1.048 250 K CA 0.959 57.400 56.287 0.257 0.000 0.966 250 K CB -0.037 32.595 32.500 0.220 0.000 0.754 250 K HN 0.690 nan 8.250 nan 0.000 0.466 251 E N -0.269 120.133 120.200 0.337 0.000 2.158 251 E HA -0.119 4.231 4.350 0.000 0.000 0.191 251 E C 1.499 178.168 176.600 0.116 0.000 0.982 251 E CA 0.624 57.212 56.400 0.314 0.000 0.823 251 E CB -0.052 29.838 29.700 0.318 0.000 0.766 251 E HN 0.262 nan 8.360 nan 0.000 0.468 252 F N 1.726 121.679 119.950 0.006 0.000 2.293 252 F HA -0.043 4.484 4.527 0.000 0.000 0.300 252 F C 2.148 177.926 175.800 -0.037 0.000 1.086 252 F CA 0.969 58.879 58.000 -0.150 0.000 1.375 252 F CB 0.020 39.049 39.000 0.049 0.000 1.045 252 F HN -0.072 nan 8.300 nan 0.000 0.516 253 A N -0.055 122.857 122.820 0.154 0.000 1.902 253 A HA -0.198 4.122 4.320 0.000 0.000 0.217 253 A C 2.044 179.637 177.584 0.016 0.000 1.181 253 A CA 1.628 53.730 52.037 0.109 0.000 0.623 253 A CB -1.601 17.529 19.000 0.216 0.000 0.818 253 A HN 0.641 nan 8.150 nan 0.000 0.443 254 W N 0.176 121.495 121.300 0.031 0.000 2.335 254 W HA -0.181 4.479 4.660 -0.000 0.000 0.311 254 W C 2.105 178.461 176.519 -0.271 0.000 1.213 254 W CA 1.045 58.367 57.345 -0.039 0.000 1.274 254 W CB -0.230 29.236 29.460 0.010 0.000 1.148 254 W HN 0.206 nan 8.180 nan 0.000 0.498 255 I N 0.668 121.141 120.570 -0.161 0.000 2.163 255 I HA -0.324 3.846 4.170 0.000 0.000 0.243 255 I C 2.221 178.086 176.117 -0.420 0.000 1.085 255 I CA 1.761 62.850 61.300 -0.351 0.000 1.347 255 I CB -1.791 35.819 38.000 -0.649 0.000 1.044 255 I HN 0.088 nan 8.210 nan 0.000 0.408 256 K N 0.504 120.549 120.400 -0.592 0.000 2.063 256 K HA -0.283 4.037 4.320 0.000 0.000 0.208 256 K C 2.214 178.538 176.600 -0.461 0.000 1.048 256 K CA 1.814 57.788 56.287 -0.522 0.000 0.928 256 K CB -0.034 32.156 32.500 -0.518 0.000 0.713 256 K HN 0.141 nan 8.250 nan 0.000 0.442 257 Q N 0.973 120.428 119.800 -0.574 0.000 2.119 257 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 257 Q C 1.586 177.077 176.000 -0.847 0.000 0.972 257 Q CA 1.676 56.941 55.803 -0.898 0.000 0.847 257 Q CB -0.139 27.648 28.738 -1.586 0.000 0.903 257 Q HN 0.367 nan 8.270 nan 0.000 0.433 258 N N -0.279 118.099 118.700 -0.536 0.000 2.149 258 N HA -0.171 4.569 4.740 0.000 0.000 0.188 258 N C 1.471 176.716 175.510 -0.442 0.000 1.019 258 N CA 1.408 54.213 53.050 -0.408 0.000 0.857 258 N CB -0.145 38.272 38.487 -0.117 0.000 0.997 258 N HN 0.395 nan 8.380 nan 0.000 0.426 259 A N 1.282 123.882 122.820 -0.367 0.000 1.929 259 A HA -0.086 4.235 4.320 0.000 0.000 0.216 259 A C 2.240 179.638 177.584 -0.310 0.000 1.176 259 A CA 1.010 52.876 52.037 -0.285 0.000 0.628 259 A CB -0.365 18.509 19.000 -0.210 0.000 0.816 259 A HN 0.115 nan 8.150 nan 0.000 0.444 260 R N 0.103 120.367 120.500 -0.394 0.000 2.127 260 R HA -0.076 4.264 4.340 0.000 0.000 0.238 260 R C 1.676 177.732 176.300 -0.406 0.000 1.134 260 R CA 1.452 57.323 56.100 -0.381 0.000 0.975 260 R CB -0.478 29.543 30.300 -0.465 0.000 0.865 260 R HN 0.469 nan 8.270 nan 0.000 0.447 261 I N 0.436 120.674 120.570 -0.553 0.000 2.286 261 I HA -0.242 3.928 4.170 0.000 0.000 0.248 261 I C 2.088 178.032 176.117 -0.289 0.000 1.115 261 I CA 1.337 62.328 61.300 -0.514 0.000 1.392 261 I CB -0.771 36.778 38.000 -0.752 0.000 1.065 261 I HN 0.207 nan 8.210 nan 0.000 0.418 262 I N 0.581 120.984 120.570 -0.279 0.000 2.226 262 I HA -0.263 3.907 4.170 0.000 0.000 0.245 262 I C 2.396 178.479 176.117 -0.056 0.000 1.100 262 I CA 1.287 62.495 61.300 -0.153 0.000 1.374 262 I CB -0.426 37.491 38.000 -0.138 0.000 1.057 262 I HN 0.255 nan 8.210 nan 0.000 0.413 263 E N 0.577 120.717 120.200 -0.100 0.000 2.106 263 E HA -0.235 4.116 4.350 0.000 0.000 0.192 263 E C 2.249 178.794 176.600 -0.091 0.000 0.984 263 E CA 0.961 57.316 56.400 -0.075 0.000 0.806 263 E CB -0.081 29.563 29.700 -0.093 0.000 0.750 263 E HN 0.558 nan 8.360 nan 0.000 0.458 264 Q N -0.088 119.641 119.800 -0.118 0.000 2.084 264 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 264 Q C 1.994 177.942 176.000 -0.086 0.000 0.978 264 Q CA 1.405 57.143 55.803 -0.108 0.000 0.844 264 Q CB -0.197 28.462 28.738 -0.132 0.000 0.898 264 Q HN 0.256 nan 8.270 nan 0.000 0.426 265 F N 1.392 121.220 119.950 -0.203 0.000 2.084 265 F HA -0.224 4.303 4.527 0.000 0.000 0.296 265 F C 2.566 178.136 175.800 -0.384 0.000 1.111 265 F CA 1.907 59.763 58.000 -0.241 0.000 1.224 265 F CB -0.528 38.330 39.000 -0.238 0.000 0.991 265 F HN 0.091 nan 8.300 nan 0.000 0.471 266 T N -2.261 112.125 114.554 -0.280 0.000 2.746 266 T HA -0.080 4.270 4.350 0.000 0.000 0.267 266 T C 1.374 175.890 174.700 -0.306 0.000 1.039 266 T CA 1.285 63.082 62.100 -0.504 0.000 1.142 266 T CB -1.235 67.588 68.868 -0.076 0.000 0.866 266 T HN 0.195 nan 8.240 nan 0.000 0.444 270 A N -0.328 122.501 122.820 0.016 0.000 2.423 270 A HA 0.347 4.667 4.320 0.000 0.000 0.246 270 A C 0.790 178.314 177.584 -0.100 0.000 1.278 270 A CA 0.160 52.250 52.037 0.089 0.000 0.903 270 A CB -0.233 18.840 19.000 0.122 0.000 0.997 270 A HN 0.132 nan 8.150 nan 0.000 0.510 271 T N 4.217 118.544 114.554 -0.378 0.000 2.902 271 T HA 0.275 4.625 4.350 0.000 0.000 0.301 271 T C -2.200 172.317 174.700 -0.305 0.000 1.012 271 T CA -0.248 61.492 62.100 -0.599 0.000 1.151 271 T CB 0.516 68.472 68.868 -1.519 0.000 0.946 271 T HN 0.335 nan 8.240 nan 0.000 0.542 272 P HA 0.167 nan 4.420 nan 0.000 0.272 272 P C -1.979 175.344 177.300 0.039 0.000 1.223 272 P CA -1.633 61.449 63.100 -0.031 0.000 0.784 272 P CB 0.538 32.218 31.700 -0.033 0.000 0.923 273 P HA -0.149 nan 4.420 nan 0.000 0.225 273 P C 0.795 178.144 177.300 0.082 0.000 1.148 273 P CA 1.251 64.421 63.100 0.116 0.000 0.779 273 P CB -0.048 31.701 31.700 0.083 0.000 0.780 274 D N 0.081 120.509 120.400 0.048 0.000 2.349 274 D HA -0.053 4.587 4.640 0.000 0.000 0.224 274 D C 0.390 176.711 176.300 0.034 0.000 1.029 274 D CA 0.285 54.307 54.000 0.035 0.000 0.879 274 D CB -0.054 40.758 40.800 0.020 0.000 0.906 274 D HN 0.228 nan 8.370 nan 0.000 0.528 275 K N 1.135 121.557 120.400 0.037 0.000 3.253 275 K HA 0.191 4.511 4.320 0.000 0.000 0.174 275 K C -2.043 174.600 176.600 0.072 0.000 1.071 275 K CA -1.200 55.104 56.287 0.028 0.000 0.836 275 K CB 1.953 34.441 32.500 -0.020 0.000 0.922 275 K HN -0.097 nan 8.250 nan 0.000 0.565 276 P HA -0.244 nan 4.420 nan 0.000 0.217 276 P C 1.085 178.585 177.300 0.333 0.000 1.148 276 P CA 1.304 64.580 63.100 0.293 0.000 0.828 276 P CB 0.370 32.182 31.700 0.187 0.000 0.783 277 A N 0.049 122.992 122.820 0.204 0.000 2.066 277 A HA -0.128 4.192 4.320 0.000 0.000 0.218 277 A C 1.826 179.531 177.584 0.201 0.000 1.157 277 A CA 1.467 53.637 52.037 0.222 0.000 0.670 277 A CB -1.094 17.975 19.000 0.114 0.000 0.804 277 A HN 0.046 nan 8.150 nan 0.000 0.453 278 D N -0.804 119.643 120.400 0.079 0.000 2.309 278 D HA -0.085 4.555 4.640 0.000 0.000 0.212 278 D C 1.238 177.479 176.300 -0.099 0.000 0.968 278 D CA 0.739 54.721 54.000 -0.029 0.000 0.882 278 D CB -0.355 40.365 40.800 -0.134 0.000 0.918 278 D HN 0.507 nan 8.370 nan 0.000 0.503 279 F N -0.330 119.533 119.950 -0.146 0.000 2.134 279 F HA -0.193 4.334 4.527 0.000 0.000 0.299 279 F C 1.908 177.480 175.800 -0.380 0.000 1.097 279 F CA 1.114 58.908 58.000 -0.343 0.000 1.264 279 F CB -0.548 38.095 39.000 -0.596 0.000 1.001 279 F HN 0.068 nan 8.300 nan 0.000 0.479 280 Y N -1.218 119.133 120.300 0.084 0.000 2.286 280 Y HA -0.097 4.453 4.550 0.000 0.000 0.293 280 Y C 2.146 178.192 175.900 0.243 0.000 1.124 280 Y CA 0.509 58.583 58.100 -0.043 0.000 1.178 280 Y CB -0.866 37.234 38.460 -0.599 0.000 1.010 280 Y HN 0.002 nan 8.280 nan 0.000 0.536 281 L N 0.847 122.246 121.223 0.293 0.000 2.017 281 L HA -0.188 4.152 4.340 0.000 0.000 0.208 281 L C 1.969 178.967 176.870 0.212 0.000 1.073 281 L CA 1.916 56.915 54.840 0.265 0.000 0.745 281 L CB -0.543 41.609 42.059 0.155 0.000 0.894 281 L HN 0.029 nan 8.230 nan 0.000 0.432 282 K N -1.520 118.948 120.400 0.113 0.000 2.148 282 K HA -0.211 4.109 4.320 0.000 0.000 0.204 282 K C 2.141 178.817 176.600 0.125 0.000 1.050 282 K CA 1.323 57.643 56.287 0.054 0.000 0.942 282 K CB -0.465 32.008 32.500 -0.045 0.000 0.724 282 K HN 0.597 nan 8.250 nan 0.000 0.446 283 H N 1.171 120.304 119.070 0.104 0.000 2.267 283 H HA -0.150 4.407 4.556 0.000 0.000 0.297 283 H C 1.024 176.465 175.328 0.188 0.000 1.080 283 H CA 1.761 57.897 56.048 0.147 0.000 1.278 283 H CB 0.291 30.199 29.762 0.243 0.000 1.365 283 H HN 0.110 nan 8.280 nan 0.000 0.489 284 D N 0.117 120.614 120.400 0.162 0.000 2.317 284 D HA -0.008 4.633 4.640 0.000 0.000 0.211 284 D C 2.296 178.688 176.300 0.153 0.000 0.966 284 D CA 0.202 54.230 54.000 0.047 0.000 0.876 284 D CB 0.063 40.940 40.800 0.129 0.000 0.927 284 D HN 0.437 nan 8.370 nan 0.000 0.519 285 I N 0.658 121.297 120.570 0.114 0.000 2.202 285 I HA -0.136 4.034 4.170 0.000 0.000 0.242 285 I C 1.475 177.615 176.117 0.039 0.000 1.091 285 I CA 0.176 61.456 61.300 -0.034 0.000 1.368 285 I CB -0.245 37.699 38.000 -0.094 0.000 1.058 285 I HN -0.035 nan 8.210 nan 0.000 0.410 289 E N 1.496 121.428 120.200 -0.447 0.000 2.110 289 E HA -0.157 4.193 4.350 0.000 0.000 0.193 289 E C 1.115 177.557 176.600 -0.263 0.000 0.988 289 E CA 1.762 57.841 56.400 -0.535 0.000 0.804 289 E CB -0.267 29.240 29.700 -0.321 0.000 0.745 289 E HN 0.684 nan 8.360 nan 0.000 0.458 290 N N 0.450 119.063 118.700 -0.146 0.000 2.270 290 N HA -0.086 4.654 4.740 0.000 0.000 0.181 290 N C 1.835 177.417 175.510 0.121 0.000 1.016 290 N CA 0.666 53.705 53.050 -0.019 0.000 0.870 290 N CB -0.013 38.478 38.487 0.007 0.000 0.979 290 N HN 0.071 nan 8.380 nan 0.000 0.431 291 A N 1.432 124.284 122.820 0.054 0.000 1.929 291 A HA -0.110 4.210 4.320 0.000 0.000 0.216 291 A C 2.067 179.693 177.584 0.069 0.000 1.176 291 A CA 1.069 53.160 52.037 0.091 0.000 0.628 291 A CB -0.271 18.780 19.000 0.085 0.000 0.816 291 A HN 0.157 nan 8.150 nan 0.000 0.444 292 K N -1.570 118.802 120.400 -0.047 0.000 2.062 292 K HA -0.192 4.128 4.320 0.000 0.000 0.205 292 K C 1.825 178.434 176.600 0.014 0.000 1.051 292 K CA 1.451 57.708 56.287 -0.051 0.000 0.941 292 K CB -0.357 31.874 32.500 -0.448 0.000 0.719 292 K HN 0.584 nan 8.250 nan 0.000 0.440 293 W N 1.824 123.037 121.300 -0.145 0.000 2.338 293 W HA -0.221 4.439 4.660 0.001 0.000 0.304 293 W C 1.733 178.264 176.519 0.020 0.000 1.212 293 W CA 2.433 59.735 57.345 -0.072 0.000 1.264 293 W CB -0.516 28.805 29.460 -0.231 0.000 1.142 293 W HN 0.032 nan 8.180 nan 0.000 0.512 294 T N 0.362 115.031 114.554 0.191 0.000 2.674 294 T HA -0.287 4.063 4.350 0.000 0.000 0.265 294 T C 1.644 176.275 174.700 -0.114 0.000 1.039 294 T CA 1.694 63.811 62.100 0.028 0.000 1.150 294 T CB -0.624 68.360 68.868 0.193 0.000 0.864 294 T HN 0.207 nan 8.240 nan 0.000 0.427 295 E N 1.435 121.625 120.200 -0.017 0.000 2.085 295 E HA -0.184 4.166 4.350 0.000 0.000 0.194 295 E C 2.093 178.654 176.600 -0.066 0.000 0.994 295 E CA 1.375 57.769 56.400 -0.010 0.000 0.801 295 E CB -0.128 29.601 29.700 0.049 0.000 0.743 295 E HN 0.603 nan 8.360 nan 0.000 0.453 296 E N -1.033 119.109 120.200 -0.097 0.000 2.150 296 E HA -0.169 4.181 4.350 0.000 0.000 0.193 296 E C 1.866 178.180 176.600 -0.475 0.000 0.985 296 E CA 1.077 57.344 56.400 -0.222 0.000 0.814 296 E CB -0.128 29.435 29.700 -0.229 0.000 0.752 296 E HN 0.460 nan 8.360 nan 0.000 0.466 297 H N -0.958 117.747 119.070 -0.608 0.000 2.604 297 H HA 0.205 4.761 4.556 0.000 0.000 0.273 297 H C 1.547 176.597 175.328 -0.462 0.000 0.971 297 H CA 0.498 56.145 56.048 -0.668 0.000 1.249 297 H CB 0.528 29.531 29.762 -1.265 0.000 1.449 297 H HN -0.016 nan 8.280 nan 0.000 0.512 298 L N -1.076 119.976 121.223 -0.284 0.000 2.731 298 L HA 0.410 4.750 4.340 0.000 0.000 0.240 298 L C 0.825 177.647 176.870 -0.082 0.000 1.120 298 L CA 0.260 55.018 54.840 -0.137 0.000 0.913 298 L CB 0.669 42.679 42.059 -0.082 0.000 1.213 298 L HN 0.444 nan 8.230 nan 0.000 0.515 299 G N 0.737 109.478 108.800 -0.098 0.000 2.384 299 G HA2 -0.158 3.803 3.960 0.000 0.000 0.204 299 G HA3 -0.158 3.803 3.960 0.000 0.000 0.204 299 G C -0.855 173.999 174.900 -0.076 0.000 1.237 299 G CA -0.908 44.142 45.100 -0.083 0.000 1.060 299 G HN -0.003 nan 8.290 nan 0.000 0.514 300 K N 1.251 121.560 120.400 -0.152 0.000 2.453 300 K HA 0.356 4.676 4.320 0.000 0.000 0.280 300 K C -0.152 176.468 176.600 0.032 0.000 1.045 300 K CA 0.755 56.883 56.287 -0.264 0.000 1.059 300 K CB 0.309 32.337 32.500 -0.788 0.000 0.901 300 K HN 0.516 nan 8.250 nan 0.000 0.475 301 T N 3.181 117.879 114.554 0.241 0.000 2.908 301 T HA 0.526 4.876 4.350 0.000 0.000 0.290 301 T C 0.163 175.088 174.700 0.375 0.000 1.034 301 T CA -0.682 61.601 62.100 0.306 0.000 1.010 301 T CB 1.282 70.241 68.868 0.152 0.000 1.068 301 T HN 0.349 nan 8.240 nan 0.000 0.481 302 I N 2.204 122.911 120.570 0.228 0.000 2.382 302 I HA 0.350 4.520 4.170 0.000 0.000 0.286 302 I C -0.584 175.628 176.117 0.159 0.000 1.002 302 I CA -0.971 60.393 61.300 0.105 0.000 1.135 302 I CB 1.708 39.730 38.000 0.036 0.000 1.288 302 I HN 0.252 nan 8.210 nan 0.000 0.448 303 V N 6.322 126.345 119.914 0.181 0.000 2.320 303 V HA 0.136 4.256 4.120 0.000 0.000 0.265 303 V C -0.368 175.882 176.094 0.261 0.000 1.048 303 V CA -0.404 62.026 62.300 0.217 0.000 0.865 303 V CB 0.768 32.727 31.823 0.227 0.000 1.043 303 V HN 0.643 nan 8.190 nan 0.000 0.474 304 W N 6.134 127.463 121.300 0.049 0.000 2.308 304 W HA 0.713 5.373 4.660 0.000 0.000 0.311 304 W C 0.134 176.698 176.519 0.075 0.000 1.088 304 W CA -0.235 57.133 57.345 0.039 0.000 1.309 304 W CB 1.309 30.760 29.460 -0.016 0.000 1.229 304 W HN 0.672 nan 8.180 nan 0.000 0.427 305 G N 3.964 112.905 108.800 0.234 0.000 2.561 305 G HA2 0.103 4.063 3.960 0.000 0.000 0.310 305 G HA3 0.103 4.063 3.960 0.000 0.000 0.310 305 G C -1.471 173.619 174.900 0.318 0.000 1.292 305 G CA -0.917 44.401 45.100 0.364 0.000 0.811 305 G HN 0.570 nan 8.290 nan 0.000 0.482 306 H N 0.401 119.711 119.070 0.400 0.000 2.707 306 H HA 0.171 4.727 4.556 0.000 0.000 0.359 306 H C 1.621 176.992 175.328 0.072 0.000 1.113 306 H CA 0.778 56.920 56.048 0.156 0.000 1.422 306 H CB 0.852 30.669 29.762 0.091 0.000 1.443 306 H HN 0.614 nan 8.280 nan 0.000 0.591 307 N N 1.799 120.414 118.700 -0.142 0.000 2.132 307 N HA -0.183 4.557 4.740 0.000 0.000 0.191 307 N C 1.772 177.439 175.510 0.262 0.000 1.015 307 N CA 1.037 54.155 53.050 0.113 0.000 0.864 307 N CB -0.130 38.365 38.487 0.013 0.000 1.006 307 N HN 0.727 nan 8.380 nan 0.000 0.430 308 G N -0.361 108.642 108.800 0.338 0.000 2.509 308 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 308 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 308 G C 0.987 175.756 174.900 -0.218 0.000 1.124 308 G CA 0.618 45.694 45.100 -0.040 0.000 0.776 308 G HN 0.456 nan 8.290 nan 0.000 0.547 309 H N -0.765 118.363 119.070 0.096 0.000 2.575 309 H HA 0.145 4.701 4.556 0.000 0.000 0.267 309 H C 2.222 177.598 175.328 0.080 0.000 0.966 309 H CA 1.038 57.100 56.048 0.024 0.000 1.165 309 H CB 0.673 30.474 29.762 0.064 0.000 1.433 309 H HN 0.385 nan 8.280 nan 0.000 0.544 310 V N -1.418 118.639 119.914 0.238 0.000 3.556 310 V HA 0.207 4.328 4.120 0.000 0.000 0.287 310 V C 0.998 177.237 176.094 0.241 0.000 1.422 310 V CA -0.095 62.378 62.300 0.289 0.000 1.038 310 V CB 0.116 32.131 31.823 0.320 0.000 0.850 310 V HN 0.163 nan 8.190 nan 0.000 0.437 311 S N 0.901 116.630 115.700 0.049 0.000 2.579 311 S HA 0.262 4.733 4.470 0.000 0.000 0.275 311 S C 0.626 175.113 174.600 -0.189 0.000 1.345 311 S CA -0.183 57.805 58.200 -0.353 0.000 1.031 311 S CB 0.912 63.749 63.200 -0.606 0.000 0.892 311 S HN 0.515 nan 8.310 nan 0.000 0.529 312 K N 0.499 120.753 120.400 -0.243 0.000 2.459 312 K HA 0.060 4.380 4.320 0.000 0.000 0.193 312 K C 0.641 177.157 176.600 -0.139 0.000 1.030 312 K CA 0.684 56.917 56.287 -0.090 0.000 1.026 312 K CB -0.092 32.380 32.500 -0.046 0.000 0.809 312 K HN 0.889 nan 8.250 nan 0.000 0.504 313 T N -2.755 111.672 114.554 -0.211 0.000 2.916 313 T HA 0.254 4.605 4.350 0.000 0.000 0.292 313 T C -0.430 174.170 174.700 -0.166 0.000 1.064 313 T CA -1.021 60.978 62.100 -0.169 0.000 1.011 313 T CB 1.990 70.760 68.868 -0.164 0.000 1.152 313 T HN 0.025 nan 8.240 nan 0.000 0.510 317 S N -0.545 115.210 115.700 0.092 0.000 2.488 317 S HA -0.217 4.253 4.470 0.000 0.000 0.246 317 S C 1.799 176.424 174.600 0.042 0.000 0.992 317 S CA 1.399 59.631 58.200 0.053 0.000 0.963 317 S CB -0.905 62.325 63.200 0.051 0.000 0.754 317 S HN 0.508 nan 8.310 nan 0.000 0.519 318 F N 1.860 121.787 119.950 -0.038 0.000 2.604 318 F HA 0.282 4.809 4.527 0.000 0.000 0.298 318 F C 1.344 177.064 175.800 -0.134 0.000 1.131 318 F CA 0.010 57.969 58.000 -0.067 0.000 1.457 318 F CB -0.542 38.422 39.000 -0.059 0.000 1.095 318 F HN 0.382 nan 8.300 nan 0.000 0.574 319 I N -4.367 115.714 120.570 -0.814 0.000 4.738 319 I HA 0.293 4.463 4.170 0.000 0.000 0.315 319 I C -0.462 175.176 176.117 -0.798 0.000 1.214 319 I CA -0.477 60.230 61.300 -0.990 0.000 1.337 319 I CB -0.216 36.888 38.000 -1.495 0.000 1.433 319 I HN -0.175 nan 8.210 nan 0.000 0.472 320 Y N 3.202 123.247 120.300 -0.424 0.000 2.313 320 Y HA 0.405 4.955 4.550 0.000 0.000 0.332 320 Y C -1.804 174.060 175.900 -0.059 0.000 1.071 320 Y CA -1.631 56.391 58.100 -0.131 0.000 1.169 320 Y CB 0.857 39.285 38.460 -0.053 0.000 1.192 320 Y HN -0.154 nan 8.280 nan 0.000 0.487 321 P HA -0.006 nan 4.420 nan 0.000 0.219 321 P C -0.797 176.556 177.300 0.089 0.000 1.154 321 P CA 1.225 64.385 63.100 0.101 0.000 0.826 321 P CB 0.543 32.308 31.700 0.109 0.000 0.795 322 K N -1.026 119.456 120.400 0.136 0.000 2.551 322 K HA 0.469 4.789 4.320 0.000 0.000 0.269 322 K C -1.273 175.333 176.600 0.010 0.000 0.949 322 K CA -0.938 55.352 56.287 0.005 0.000 0.849 322 K CB 3.047 35.518 32.500 -0.048 0.000 1.411 322 K HN -0.306 nan 8.250 nan 0.000 0.432 323 V N -1.534 118.271 119.914 -0.183 0.000 2.919 323 V HA 0.604 4.724 4.120 0.000 0.000 0.316 323 V C 1.171 177.135 176.094 -0.216 0.000 1.077 323 V CA -0.447 61.748 62.300 -0.175 0.000 0.977 323 V CB 1.359 33.061 31.823 -0.202 0.000 1.039 323 V HN 0.952 nan 8.190 nan 0.000 0.441 324 A N 1.994 124.815 122.820 0.001 0.000 1.927 324 A HA -0.102 4.218 4.320 0.000 0.000 0.220 324 A C 2.131 179.708 177.584 -0.012 0.000 1.185 324 A CA 2.693 54.800 52.037 0.116 0.000 0.639 324 A CB -1.457 17.622 19.000 0.130 0.000 0.820 324 A HN 1.651 nan 8.150 nan 0.000 0.451 325 G N -1.391 107.393 108.800 -0.027 0.000 2.448 325 G HA2 -0.200 3.761 3.960 0.000 0.000 0.219 325 G HA3 -0.200 3.761 3.960 0.000 0.000 0.219 325 G C 1.570 176.419 174.900 -0.085 0.000 1.127 325 G CA 1.013 46.107 45.100 -0.009 0.000 0.766 325 G HN 0.686 nan 8.290 nan 0.000 0.552 326 Q N -0.688 118.975 119.800 -0.227 0.000 2.137 326 Q HA -0.029 4.312 4.340 0.000 0.000 0.198 326 Q C 2.334 178.164 176.000 -0.282 0.000 0.960 326 Q CA 0.844 56.494 55.803 -0.254 0.000 0.847 326 Q CB -0.070 28.467 28.738 -0.335 0.000 0.915 326 Q HN 0.546 nan 8.270 nan 0.000 0.448 327 H N 0.396 119.288 119.070 -0.296 0.000 2.357 327 H HA -0.054 4.502 4.556 0.000 0.000 0.301 327 H C 2.182 177.231 175.328 -0.466 0.000 1.082 327 H CA 0.956 56.621 56.048 -0.638 0.000 1.342 327 H CB -0.161 28.765 29.762 -1.393 0.000 1.389 327 H HN 0.205 nan 8.280 nan 0.000 0.511 328 L N 0.319 121.471 121.223 -0.119 0.000 1.994 328 L HA -0.137 4.203 4.340 0.000 0.000 0.208 328 L C 2.924 179.872 176.870 0.129 0.000 1.071 328 L CA 1.089 55.957 54.840 0.047 0.000 0.745 328 L CB -0.555 41.198 42.059 -0.509 0.000 0.892 328 L HN 0.208 nan 8.230 nan 0.000 0.431 329 A N -0.208 122.665 122.820 0.088 0.000 1.908 329 A HA -0.286 4.034 4.320 0.000 0.000 0.218 329 A C 2.249 179.941 177.584 0.180 0.000 1.181 329 A CA 2.010 54.209 52.037 0.270 0.000 0.627 329 A CB -0.613 18.523 19.000 0.225 0.000 0.818 329 A HN 0.515 nan 8.150 nan 0.000 0.445 330 E N -1.979 118.276 120.200 0.093 0.000 2.110 330 E HA -0.241 4.109 4.350 0.000 0.000 0.193 330 E C 1.755 178.411 176.600 0.094 0.000 0.988 330 E CA 1.566 58.004 56.400 0.063 0.000 0.804 330 E CB -0.278 29.431 29.700 0.015 0.000 0.745 330 E HN 0.761 nan 8.360 nan 0.000 0.458 331 Y N -1.036 119.271 120.300 0.012 0.000 2.301 331 Y HA -0.035 4.515 4.550 0.000 0.000 0.295 331 Y C 1.238 177.057 175.900 -0.135 0.000 1.119 331 Y CA 1.174 59.236 58.100 -0.064 0.000 1.162 331 Y CB 0.026 38.454 38.460 -0.054 0.000 1.046 331 Y HN 0.044 nan 8.280 nan 0.000 0.538 332 Y N -0.101 120.344 120.300 0.241 0.000 2.448 332 Y HA 0.229 4.779 4.550 0.000 0.000 0.289 332 Y C 2.013 177.976 175.900 0.105 0.000 1.114 332 Y CA 0.686 58.890 58.100 0.173 0.000 1.235 332 Y CB -0.335 38.301 38.460 0.294 0.000 1.045 332 Y HN 0.277 nan 8.280 nan 0.000 0.554 333 G N 1.407 110.358 108.800 0.252 0.000 2.561 333 G HA2 -0.454 3.506 3.960 0.000 0.000 0.289 333 G HA3 -0.454 3.506 3.960 0.000 0.000 0.289 333 G C 1.089 176.107 174.900 0.198 0.000 1.169 333 G CA 0.642 45.841 45.100 0.166 0.000 0.980 333 G HN 0.447 nan 8.290 nan 0.000 0.550 334 K N 1.081 121.565 120.400 0.141 0.000 2.555 334 K HA 0.167 4.487 4.320 0.000 0.000 0.193 334 K C 2.068 178.761 176.600 0.155 0.000 1.032 334 K CA 1.155 57.517 56.287 0.125 0.000 1.004 334 K CB 0.047 32.599 32.500 0.086 0.000 0.804 334 K HN 0.444 nan 8.250 nan 0.000 0.496 335 R N -0.100 120.535 120.500 0.226 0.000 2.275 335 R HA 0.000 4.340 4.340 0.000 0.000 0.199 335 R C -0.254 176.186 176.300 0.235 0.000 0.989 335 R CA 0.227 56.472 56.100 0.241 0.000 1.016 335 R CB 0.036 30.542 30.300 0.343 0.000 0.918 335 R HN 0.193 nan 8.270 nan 0.000 0.473 336 Y N 0.771 121.148 120.300 0.127 0.000 2.331 336 Y HA 0.311 4.861 4.550 0.000 0.000 0.338 336 Y C -0.833 175.115 175.900 0.079 0.000 0.976 336 Y CA -1.338 56.797 58.100 0.058 0.000 1.137 336 Y CB 1.086 39.619 38.460 0.122 0.000 1.172 336 Y HN -0.368 nan 8.280 nan 0.000 0.478 337 V N 5.571 125.248 119.914 -0.395 0.000 2.459 337 V HA 0.425 4.545 4.120 0.000 0.000 0.295 337 V C -0.474 175.222 176.094 -0.663 0.000 1.029 337 V CA -0.703 61.371 62.300 -0.376 0.000 0.874 337 V CB 1.693 33.438 31.823 -0.132 0.000 0.985 337 V HN 0.796 nan 8.190 nan 0.000 0.438 338 S N 5.929 121.339 115.700 -0.482 0.000 2.474 338 S HA 0.690 5.160 4.470 0.000 0.000 0.321 338 S C -0.760 173.828 174.600 -0.020 0.000 1.080 338 S CA -0.518 57.511 58.200 -0.286 0.000 1.106 338 S CB 0.332 63.448 63.200 -0.140 0.000 0.984 338 S HN 0.533 nan 8.310 nan 0.000 0.464 339 I N 4.336 124.862 120.570 -0.073 0.000 2.378 339 I HA 0.536 4.706 4.170 0.000 0.000 0.291 339 I C 0.765 176.652 176.117 -0.383 0.000 0.992 339 I CA -0.658 60.531 61.300 -0.185 0.000 1.154 339 I CB 1.846 39.716 38.000 -0.217 0.000 1.315 339 I HN 0.713 nan 8.210 nan 0.000 0.448 340 G N 3.213 111.502 108.800 -0.851 0.000 2.473 340 G HA2 0.704 4.664 3.960 0.000 0.000 0.321 340 G HA3 0.704 4.664 3.960 0.000 0.000 0.321 340 G C -0.645 173.743 174.900 -0.853 0.000 1.200 340 G CA -0.438 43.858 45.100 -1.340 0.000 0.963 340 G HN 0.527 nan 8.290 nan 0.000 0.483 341 T N -1.900 112.258 114.554 -0.659 0.000 2.925 341 T HA 0.752 5.102 4.350 0.000 0.000 0.285 341 T C -0.187 174.255 174.700 -0.430 0.000 1.021 341 T CA -0.808 61.000 62.100 -0.487 0.000 1.042 341 T CB 1.921 70.553 68.868 -0.393 0.000 1.037 341 T HN 0.654 nan 8.240 nan 0.000 0.481 342 S N 0.106 115.585 115.700 -0.369 0.000 2.564 342 S HA 0.772 5.242 4.470 0.000 0.000 0.274 342 S C -0.515 173.971 174.600 -0.190 0.000 1.124 342 S CA -0.495 57.545 58.200 -0.266 0.000 0.869 342 S CB 1.293 64.288 63.200 -0.342 0.000 1.105 342 S HN 1.183 nan 8.310 nan 0.000 0.472 343 V N 1.834 121.682 119.914 -0.110 0.000 3.182 343 V HA 0.783 4.904 4.120 0.000 0.000 0.311 343 V C -0.316 175.812 176.094 0.056 0.000 1.221 343 V CA -0.346 61.898 62.300 -0.094 0.000 1.060 343 V CB 1.365 33.044 31.823 -0.239 0.000 1.164 343 V HN 1.023 nan 8.190 nan 0.000 0.466 344 Y N -0.267 119.967 120.300 -0.109 0.000 3.341 344 Y HA 0.524 5.074 4.550 0.000 0.000 0.179 344 Y C 0.502 176.368 175.900 -0.057 0.000 0.929 344 Y CA 0.430 58.503 58.100 -0.044 0.000 1.758 344 Y CB 0.385 38.848 38.460 0.006 0.000 1.446 344 Y HN 0.746 nan 8.280 nan 0.000 0.337 345 E N 0.164 120.220 120.200 -0.240 0.000 2.299 345 E HA 0.570 4.920 4.350 0.000 0.000 0.265 345 E C -0.648 175.875 176.600 -0.128 0.000 0.911 345 E CA -0.434 55.785 56.400 -0.301 0.000 0.789 345 E CB 2.509 31.997 29.700 -0.354 0.000 1.246 345 E HN 0.595 nan 8.360 nan 0.000 0.427 346 G N 0.758 109.498 108.800 -0.100 0.000 2.331 346 G HA2 -0.051 3.909 3.960 0.000 0.000 0.402 346 G HA3 -0.051 3.909 3.960 0.000 0.000 0.402 346 G C -1.534 173.361 174.900 -0.008 0.000 1.275 346 G CA -0.942 44.132 45.100 -0.043 0.000 1.003 346 G HN 0.389 nan 8.290 nan 0.000 0.500 347 Q N -0.957 118.844 119.800 0.003 0.000 2.433 347 Q HA 0.747 5.087 4.340 0.000 0.000 0.279 347 Q C -1.110 174.916 176.000 0.043 0.000 1.105 347 Q CA -0.957 54.817 55.803 -0.049 0.000 0.815 347 Q CB 2.692 31.357 28.738 -0.122 0.000 1.403 347 Q HN 0.938 nan 8.270 nan 0.000 0.435 348 Y N -2.274 117.975 120.300 -0.086 0.000 2.625 348 Y HA 0.507 5.057 4.550 0.000 0.000 0.338 348 Y C -0.984 174.839 175.900 -0.128 0.000 1.123 348 Y CA -1.485 56.569 58.100 -0.078 0.000 1.046 348 Y CB 0.915 39.359 38.460 -0.026 0.000 1.299 348 Y HN 0.387 nan 8.280 nan 0.000 0.464 349 N N 0.785 119.457 118.700 -0.047 0.000 2.529 349 N HA 0.531 5.271 4.740 0.000 0.000 0.278 349 N C -1.280 174.150 175.510 -0.133 0.000 1.146 349 N CA -0.185 52.620 53.050 -0.407 0.000 0.980 349 N CB 1.974 39.985 38.487 -0.793 0.000 1.124 349 N HN 0.699 nan 8.380 nan 0.000 0.458 350 V N 1.305 121.095 119.914 -0.207 0.000 3.225 350 V HA 0.253 4.373 4.120 0.000 0.000 0.293 350 V C -1.205 175.075 176.094 0.311 0.000 1.405 350 V CA -0.966 61.487 62.300 0.255 0.000 1.038 350 V CB 2.167 34.181 31.823 0.317 0.000 1.123 350 V HN 0.541 nan 8.190 nan 0.000 0.447 351 K N 3.736 124.403 120.400 0.446 0.000 2.339 351 K HA 0.301 4.621 4.320 0.000 0.000 0.286 351 K C 0.048 176.798 176.600 0.250 0.000 1.050 351 K CA -0.265 56.247 56.287 0.374 0.000 0.956 351 K CB 0.516 33.198 32.500 0.304 0.000 0.990 351 K HN 0.809 nan 8.250 nan 0.000 0.475 352 N N 0.506 119.314 118.700 0.180 0.000 2.381 352 N HA -0.061 4.679 4.740 0.000 0.000 0.289 352 N C 0.790 176.293 175.510 -0.010 0.000 1.288 352 N CA -0.153 52.892 53.050 -0.010 0.000 0.960 352 N CB -0.102 38.152 38.487 -0.388 0.000 1.116 352 N HN 0.421 nan 8.380 nan 0.000 0.557 353 S N -2.374 113.289 115.700 -0.062 0.000 2.469 353 S HA -0.114 4.357 4.470 0.000 0.000 0.238 353 S C 0.415 175.001 174.600 -0.024 0.000 0.998 353 S CA 1.002 59.183 58.200 -0.032 0.000 0.957 353 S CB -0.331 62.841 63.200 -0.047 0.000 0.764 353 S HN 0.555 nan 8.310 nan 0.000 0.514 354 D N 0.812 121.187 120.400 -0.041 0.000 2.349 354 D HA 0.294 4.934 4.640 0.000 0.000 0.214 354 D C 1.394 177.705 176.300 0.018 0.000 1.063 354 D CA 0.709 54.698 54.000 -0.018 0.000 0.847 354 D CB 0.285 41.062 40.800 -0.038 0.000 0.933 354 D HN 0.565 nan 8.370 nan 0.000 0.513 355 G N 1.776 110.601 108.800 0.042 0.000 2.141 355 G HA2 -0.290 3.670 3.960 0.000 0.000 0.242 355 G HA3 -0.290 3.670 3.960 0.000 0.000 0.242 355 G C 0.187 175.163 174.900 0.127 0.000 0.982 355 G CA 0.227 45.377 45.100 0.083 0.000 0.662 355 G HN 0.375 nan 8.290 nan 0.000 0.527 356 E N -0.344 119.939 120.200 0.138 0.000 2.216 356 E HA 0.619 4.969 4.350 0.000 0.000 0.279 356 E C -0.311 176.515 176.600 0.376 0.000 0.997 356 E CA -1.134 55.396 56.400 0.217 0.000 0.817 356 E CB 0.363 30.166 29.700 0.172 0.000 1.096 356 E HN 0.163 nan 8.360 nan 0.000 0.393 357 F N 4.178 124.239 119.950 0.186 0.000 2.444 357 F HA 0.569 5.096 4.527 0.000 0.000 0.360 357 F C 0.329 176.207 175.800 0.130 0.000 1.106 357 F CA 0.427 58.528 58.000 0.167 0.000 1.170 357 F CB 0.449 39.510 39.000 0.101 0.000 1.113 357 F HN 0.479 nan 8.300 nan 0.000 0.521 358 G N 5.683 114.233 108.800 -0.415 0.000 2.600 358 G HA2 0.343 4.303 3.960 0.000 0.000 0.293 358 G HA3 0.343 4.303 3.960 0.000 0.000 0.293 358 G C -3.079 171.109 174.900 -1.188 0.000 1.408 358 G CA -1.033 43.540 45.100 -0.878 0.000 0.782 358 G HN 0.255 nan 8.290 nan 0.000 0.482 359 P HA 0.146 nan 4.420 nan 0.000 0.225 359 P C -0.667 176.227 177.300 -0.677 0.000 1.768 359 P CA 0.086 62.764 63.100 -0.703 0.000 0.943 359 P CB -0.748 30.689 31.700 -0.438 0.000 1.936 360 Y N -0.860 119.294 120.300 -0.244 0.000 2.458 360 Y HA 0.345 4.896 4.550 0.000 0.000 0.256 360 Y C 1.730 177.445 175.900 -0.308 0.000 1.159 360 Y CA -0.701 57.274 58.100 -0.208 0.000 1.261 360 Y CB 0.458 38.842 38.460 -0.127 0.000 1.119 360 Y HN 0.133 nan 8.280 nan 0.000 0.524 361 G N 0.493 108.977 108.800 -0.526 0.000 2.332 361 G HA2 0.490 4.450 3.960 0.000 0.000 0.310 361 G HA3 0.490 4.450 3.960 0.000 0.000 0.310 361 G C -0.671 173.732 174.900 -0.828 0.000 1.123 361 G CA -0.210 44.259 45.100 -1.053 0.000 0.873 361 G HN -0.002 nan 8.290 nan 0.000 0.460 362 T N 2.802 117.145 114.554 -0.353 0.000 2.879 362 T HA 0.358 4.708 4.350 0.000 0.000 0.290 362 T C 0.175 174.916 174.700 0.067 0.000 0.993 362 T CA -0.392 61.641 62.100 -0.111 0.000 0.975 362 T CB 1.335 70.161 68.868 -0.071 0.000 0.981 362 T HN 0.332 nan 8.240 nan 0.000 0.439 363 L N 3.475 124.741 121.223 0.072 0.000 2.410 363 L HA 0.366 4.706 4.340 0.000 0.000 0.273 363 L C 0.656 177.498 176.870 -0.047 0.000 1.152 363 L CA 0.035 54.866 54.840 -0.015 0.000 0.855 363 L CB 0.397 42.356 42.059 -0.166 0.000 1.129 363 L HN 0.475 nan 8.230 nan 0.000 0.463 364 K N 2.483 122.879 120.400 -0.007 0.000 2.687 364 K HA 0.231 4.551 4.320 0.000 0.000 0.197 364 K C -0.576 176.051 176.600 0.045 0.000 1.049 364 K CA -0.201 56.091 56.287 0.008 0.000 1.030 364 K CB 1.149 33.675 32.500 0.043 0.000 1.261 364 K HN 0.412 nan 8.250 nan 0.000 0.565 365 S N 2.490 118.205 115.700 0.025 0.000 3.965 365 S HA -0.031 4.439 4.470 0.000 0.000 0.195 365 S C 0.975 175.732 174.600 0.262 0.000 1.449 365 S CA -0.419 57.889 58.200 0.180 0.000 0.965 365 S CB -0.194 63.174 63.200 0.280 0.000 1.459 365 S HN 0.563 nan 8.310 nan 0.000 0.476 366 D N 0.520 121.009 120.400 0.148 0.000 2.194 366 D HA -0.103 4.537 4.640 0.000 0.000 0.204 366 D C 0.325 176.616 176.300 -0.015 0.000 0.964 366 D CA 0.289 54.344 54.000 0.091 0.000 0.846 366 D CB -0.245 40.583 40.800 0.047 0.000 0.962 366 D HN 0.311 nan 8.370 nan 0.000 0.490 367 D N 2.263 122.669 120.400 0.010 0.000 2.346 367 D HA 0.032 4.672 4.640 0.000 0.000 0.260 367 D C -1.440 174.742 176.300 -0.197 0.000 1.252 367 D CA -1.913 52.050 54.000 -0.063 0.000 0.895 367 D CB 1.493 42.310 40.800 0.028 0.000 1.097 367 D HN 0.004 nan 8.370 nan 0.000 0.489 368 P HA -0.041 nan 4.420 nan 0.000 0.239 368 P C 0.171 177.392 177.300 -0.131 0.000 1.184 368 P CA 0.379 63.079 63.100 -0.666 0.000 0.760 368 P CB 0.468 31.797 31.700 -0.618 0.000 0.884 369 N N -0.362 118.318 118.700 -0.033 0.000 2.236 369 N HA 0.012 4.752 4.740 0.000 0.000 0.196 369 N C 0.712 176.261 175.510 0.065 0.000 1.114 369 N CA 0.241 53.316 53.050 0.043 0.000 0.859 369 N CB 0.233 38.764 38.487 0.074 0.000 0.982 369 N HN 0.213 nan 8.380 nan 0.000 0.493 370 S N -0.314 115.462 115.700 0.126 0.000 2.601 370 S HA 0.217 4.687 4.470 0.000 0.000 0.271 370 S C 1.025 175.794 174.600 0.281 0.000 1.305 370 S CA -0.552 57.750 58.200 0.171 0.000 1.022 370 S CB 0.722 64.064 63.200 0.237 0.000 0.940 370 S HN 0.060 nan 8.310 nan 0.000 0.525 371 Y N 1.718 122.242 120.300 0.375 0.000 2.274 371 Y HA -0.128 4.422 4.550 0.000 0.000 0.290 371 Y C 2.505 178.704 175.900 0.500 0.000 1.145 371 Y CA 1.504 59.903 58.100 0.498 0.000 1.203 371 Y CB -0.676 37.972 38.460 0.313 0.000 0.984 371 Y HN 0.676 nan 8.280 nan 0.000 0.533 372 N N -0.827 118.182 118.700 0.515 0.000 2.058 372 N HA -0.265 4.476 4.740 0.000 0.000 0.191 372 N C 1.843 177.607 175.510 0.424 0.000 1.037 372 N CA 1.817 55.122 53.050 0.426 0.000 0.848 372 N CB -0.934 37.777 38.487 0.373 0.000 1.021 372 N HN 0.408 nan 8.380 nan 0.000 0.422 373 Y N 2.062 122.554 120.300 0.320 0.000 2.114 373 Y HA -0.111 4.439 4.550 0.000 0.000 0.284 373 Y C 2.391 178.318 175.900 0.044 0.000 1.143 373 Y CA 1.361 59.600 58.100 0.233 0.000 1.135 373 Y CB -0.416 38.170 38.460 0.209 0.000 0.980 373 Y HN -0.035 nan 8.280 nan 0.000 0.499 374 I N -0.999 119.737 120.570 0.277 0.000 2.127 374 I HA -0.351 3.819 4.170 0.000 0.000 0.241 374 I C 2.000 178.088 176.117 -0.048 0.000 1.075 374 I CA 1.700 63.048 61.300 0.080 0.000 1.334 374 I CB -0.565 37.521 38.000 0.143 0.000 1.040 374 I HN 0.142 nan 8.210 nan 0.000 0.405 375 F N 0.789 120.810 119.950 0.119 0.000 2.293 375 F HA -0.063 4.464 4.527 0.000 0.000 0.300 375 F C 2.439 178.211 175.800 -0.047 0.000 1.086 375 F CA 1.209 59.300 58.000 0.150 0.000 1.375 375 F CB -0.668 38.473 39.000 0.234 0.000 1.045 375 F HN 0.026 nan 8.300 nan 0.000 0.516 376 G N -1.193 107.477 108.800 -0.217 0.000 2.598 376 G HA2 -0.144 3.816 3.960 0.000 0.000 0.215 376 G HA3 -0.144 3.816 3.960 0.000 0.000 0.215 376 G C 1.451 175.845 174.900 -0.843 0.000 1.131 376 G CA 0.297 44.827 45.100 -0.950 0.000 0.785 376 G HN 0.193 nan 8.290 nan 0.000 0.539 377 Q N -0.020 119.450 119.800 -0.549 0.000 2.403 377 Q HA 0.157 4.497 4.340 0.000 0.000 0.203 377 Q C 0.824 176.669 176.000 -0.259 0.000 0.932 377 Q CA -0.069 55.488 55.803 -0.410 0.000 0.945 377 Q CB 0.340 28.847 28.738 -0.385 0.000 1.045 377 Q HN 0.295 nan 8.270 nan 0.000 0.511 378 V N 2.154 121.939 119.914 -0.216 0.000 2.521 378 V HA 0.001 4.121 4.120 0.000 0.000 0.286 378 V C 1.008 176.987 176.094 -0.191 0.000 1.034 378 V CA 0.152 62.299 62.300 -0.254 0.000 1.045 378 V CB 0.688 32.252 31.823 -0.432 0.000 0.974 378 V HN 0.059 nan 8.190 nan 0.000 0.480 379 K N 5.071 125.356 120.400 -0.190 0.000 3.006 379 K HA 0.209 4.529 4.320 0.000 0.000 0.265 379 K C -0.276 176.264 176.600 -0.099 0.000 1.279 379 K CA 0.128 56.343 56.287 -0.119 0.000 1.229 379 K CB -0.200 32.237 32.500 -0.106 0.000 1.555 379 K HN 0.573 nan 8.250 nan 0.000 0.300 380 K N 0.317 120.683 120.400 -0.056 0.000 2.525 380 K HA 0.121 4.441 4.320 0.000 0.000 0.254 380 K C -0.450 176.242 176.600 0.153 0.000 0.934 380 K CA -0.828 55.473 56.287 0.023 0.000 0.802 380 K CB 1.765 34.245 32.500 -0.033 0.000 1.295 380 K HN 0.001 nan 8.250 nan 0.000 0.433 381 D N 1.575 122.045 120.400 0.117 0.000 2.104 381 D HA -0.143 4.497 4.640 0.000 0.000 0.194 381 D C -0.129 176.258 176.300 0.145 0.000 0.994 381 D CA 1.820 55.888 54.000 0.114 0.000 0.830 381 D CB 0.363 41.206 40.800 0.071 0.000 0.959 381 D HN 0.405 nan 8.370 nan 0.000 0.452 382 Q N -1.382 118.526 119.800 0.179 0.000 2.377 382 Q HA 0.573 4.913 4.340 0.000 0.000 0.279 382 Q C -0.921 175.252 176.000 0.288 0.000 1.049 382 Q CA -0.808 55.074 55.803 0.132 0.000 0.825 382 Q CB 2.585 31.346 28.738 0.038 0.000 1.401 382 Q HN 0.123 nan 8.270 nan 0.000 0.404 383 F N -0.877 119.117 119.950 0.073 0.000 2.799 383 F HA 0.829 5.356 4.527 0.000 0.000 0.316 383 F C -1.941 173.980 175.800 0.201 0.000 1.155 383 F CA -1.569 56.497 58.000 0.110 0.000 0.916 383 F CB 0.804 39.820 39.000 0.027 0.000 1.294 383 F HN 0.457 nan 8.300 nan 0.000 0.447 384 F N 1.395 121.403 119.950 0.096 0.000 2.640 384 F HA 0.948 5.475 4.527 0.000 0.000 0.324 384 F C -1.510 174.395 175.800 0.175 0.000 1.077 384 F CA -1.989 56.004 58.000 -0.011 0.000 0.965 384 F CB 1.895 40.837 39.000 -0.096 0.000 1.351 384 F HN 0.841 nan 8.300 nan 0.000 0.487 385 I N 0.672 121.376 120.570 0.223 0.000 2.908 385 I HA 0.291 4.461 4.170 0.000 0.000 0.300 385 I C -1.905 174.331 176.117 0.199 0.000 1.385 385 I CA -0.538 60.860 61.300 0.164 0.000 1.004 385 I CB 2.114 40.316 38.000 0.336 0.000 1.309 385 I HN 0.783 nan 8.210 nan 0.000 0.449 386 D N 6.657 127.158 120.400 0.169 0.000 2.365 386 D HA 0.278 4.918 4.640 0.000 0.000 0.237 386 D C 0.984 177.404 176.300 0.200 0.000 1.190 386 D CA -0.036 54.064 54.000 0.167 0.000 0.867 386 D CB 1.069 41.951 40.800 0.138 0.000 1.050 386 D HN 0.555 nan 8.370 nan 0.000 0.491 387 L N 3.331 124.664 121.223 0.183 0.000 2.275 387 L HA -0.071 4.269 4.340 0.000 0.000 0.215 387 L C 2.257 179.208 176.870 0.135 0.000 1.119 387 L CA 0.667 55.616 54.840 0.182 0.000 0.790 387 L CB -0.114 42.030 42.059 0.141 0.000 0.919 387 L HN 0.240 nan 8.230 nan 0.000 0.443 388 R N -0.029 120.540 120.500 0.115 0.000 2.235 388 R HA -0.051 4.289 4.340 0.000 0.000 0.213 388 R C 1.505 177.869 176.300 0.106 0.000 1.059 388 R CA 0.521 56.675 56.100 0.090 0.000 0.997 388 R CB 0.012 30.358 30.300 0.076 0.000 0.884 388 R HN 0.172 nan 8.270 nan 0.000 0.462 389 K N 0.305 120.795 120.400 0.150 0.000 2.374 389 K HA 0.220 4.540 4.320 0.000 0.000 0.196 389 K C 0.292 177.041 176.600 0.248 0.000 1.023 389 K CA -0.001 56.394 56.287 0.179 0.000 1.103 389 K CB 0.798 33.412 32.500 0.189 0.000 0.848 389 K HN 0.061 nan 8.250 nan 0.000 0.528 390 A N 2.182 125.126 122.820 0.206 0.000 2.498 390 A HA 0.160 4.481 4.320 0.000 0.000 0.239 390 A C 0.159 177.706 177.584 -0.062 0.000 1.068 390 A CA 0.113 52.175 52.037 0.041 0.000 0.766 390 A CB 0.178 19.067 19.000 -0.184 0.000 1.003 390 A HN 0.205 nan 8.150 nan 0.000 0.497 391 N N -0.154 118.427 118.700 -0.198 0.000 2.577 391 N HA 0.645 5.385 4.740 0.000 0.000 0.285 391 N C 0.666 175.992 175.510 -0.306 0.000 1.309 391 N CA 0.375 53.364 53.050 -0.102 0.000 0.798 391 N CB 1.211 39.777 38.487 0.131 0.000 1.463 391 N HN 1.274 nan 8.380 nan 0.000 0.518 392 G N -0.140 108.573 108.800 -0.145 0.000 2.581 392 G HA2 -0.318 3.642 3.960 0.000 0.000 0.291 392 G HA3 -0.318 3.642 3.960 0.000 0.000 0.291 392 G C 1.123 175.904 174.900 -0.199 0.000 1.277 392 G CA 1.089 46.098 45.100 -0.153 0.000 0.959 392 G HN 0.869 nan 8.290 nan 0.000 0.554 393 V N -2.313 117.482 119.914 -0.198 0.000 2.490 393 V HA -0.080 4.041 4.120 0.000 0.000 0.250 393 V C 2.726 178.619 176.094 -0.334 0.000 1.061 393 V CA 3.169 65.356 62.300 -0.188 0.000 1.064 393 V CB -1.489 30.260 31.823 -0.124 0.000 0.670 393 V HN 0.940 nan 8.190 nan 0.000 0.461 394 T N 0.185 114.443 114.554 -0.494 0.000 2.788 394 T HA -0.191 4.160 4.350 0.000 0.000 0.268 394 T C 1.822 176.384 174.700 -0.230 0.000 1.044 394 T CA 2.142 63.950 62.100 -0.487 0.000 1.139 394 T CB -0.286 67.934 68.868 -1.080 0.000 0.867 394 T HN 0.671 nan 8.240 nan 0.000 0.454 395 K N 0.549 120.766 120.400 -0.305 0.000 2.026 395 K HA -0.118 4.203 4.320 0.000 0.000 0.208 395 K C 2.309 178.879 176.600 -0.050 0.000 1.048 395 K CA 1.504 57.700 56.287 -0.152 0.000 0.929 395 K CB -0.219 32.199 32.500 -0.136 0.000 0.713 395 K HN 0.220 nan 8.250 nan 0.000 0.439 396 T N 0.067 114.597 114.554 -0.040 0.000 2.746 396 T HA -0.179 4.171 4.350 0.000 0.000 0.267 396 T C 1.142 175.895 174.700 0.088 0.000 1.039 396 T CA 1.449 63.571 62.100 0.037 0.000 1.142 396 T CB -0.406 68.513 68.868 0.085 0.000 0.866 396 T HN 0.555 nan 8.240 nan 0.000 0.444 397 W N 1.803 122.957 121.300 -0.242 0.000 2.363 397 W HA 0.009 4.669 4.660 0.000 0.000 0.296 397 W C 1.532 178.105 176.519 0.090 0.000 1.212 397 W CA 0.685 57.890 57.345 -0.234 0.000 1.260 397 W CB -0.539 28.485 29.460 -0.726 0.000 1.131 397 W HN 0.154 nan 8.180 nan 0.000 0.530 398 L N 0.851 122.038 121.223 -0.061 0.000 2.362 398 L HA -0.133 4.207 4.340 0.000 0.000 0.219 398 L C 1.047 177.871 176.870 -0.077 0.000 1.134 398 L CA 1.134 55.873 54.840 -0.167 0.000 0.807 398 L CB -0.671 41.373 42.059 -0.025 0.000 0.927 398 L HN -0.018 nan 8.230 nan 0.000 0.447 399 N N -0.658 118.027 118.700 -0.026 0.000 2.268 399 N HA 0.069 4.809 4.740 0.000 0.000 0.204 399 N C -0.364 175.139 175.510 -0.013 0.000 1.124 399 N CA 0.081 53.122 53.050 -0.016 0.000 0.838 399 N CB 0.463 38.949 38.487 -0.003 0.000 0.994 399 N HN 0.303 nan 8.380 nan 0.000 0.489 400 E N -0.066 120.126 120.200 -0.013 0.000 2.235 400 E HA 0.257 4.608 4.350 0.000 0.000 0.265 400 E C -0.458 176.000 176.600 -0.236 0.000 0.940 400 E CA -0.754 55.590 56.400 -0.093 0.000 0.819 400 E CB 1.302 30.990 29.700 -0.020 0.000 1.206 400 E HN 0.074 nan 8.360 nan 0.000 0.409 401 Q N 2.159 121.774 119.800 -0.308 0.000 2.293 401 Q HA 0.167 4.507 4.340 0.000 0.000 0.263 401 Q C -0.615 175.063 176.000 -0.537 0.000 1.002 401 Q CA 0.431 56.079 55.803 -0.258 0.000 0.910 401 Q CB 0.592 29.244 28.738 -0.144 0.000 1.185 401 Q HN 0.410 nan 8.270 nan 0.000 0.401 402 H N 1.582 120.651 119.070 -0.000 0.000 2.961 402 H HA 0.387 4.943 4.556 0.000 0.000 0.371 402 H C -2.431 172.905 175.328 0.013 0.000 1.190 402 H CA -2.109 53.859 56.048 -0.133 0.000 1.138 402 H CB 1.893 31.278 29.762 -0.629 0.000 1.816 402 H HN 0.322 nan 8.280 nan 0.000 0.551 403 P HA 0.222 nan 4.420 nan 0.000 0.271 403 P C -0.473 176.985 177.300 0.264 0.000 1.216 403 P CA 0.166 63.366 63.100 0.166 0.000 0.776 403 P CB 0.958 32.735 31.700 0.128 0.000 0.881 404 I N 2.358 123.081 120.570 0.255 0.000 2.775 404 I HA 0.374 4.544 4.170 0.000 0.000 0.295 404 I C -0.906 175.349 176.117 0.229 0.000 1.287 404 I CA -1.458 60.023 61.300 0.302 0.000 1.029 404 I CB 1.262 39.452 38.000 0.316 0.000 1.282 404 I HN 0.124 nan 8.210 nan 0.000 0.426 405 F N 6.844 126.851 119.950 0.095 0.000 2.612 405 F HA 0.212 4.739 4.527 0.000 0.000 0.389 405 F C 0.913 176.726 175.800 0.021 0.000 1.055 405 F CA 0.899 58.922 58.000 0.037 0.000 1.232 405 F CB 1.169 40.167 39.000 -0.003 0.000 1.044 405 F HN 0.551 nan 8.300 nan 0.000 0.560 406 A N 4.771 127.245 122.820 -0.576 0.000 1.903 406 A HA 0.291 4.611 4.320 0.000 0.000 0.213 406 A C 1.895 179.080 177.584 -0.665 0.000 1.185 406 A CA 0.749 52.506 52.037 -0.467 0.000 0.628 406 A CB -1.288 17.536 19.000 -0.294 0.000 0.830 406 A HN 1.998 nan 8.150 nan 0.000 0.446 407 G N -0.722 107.262 108.800 -1.361 0.000 2.176 407 G HA2 -0.190 3.770 3.960 0.000 0.000 0.252 407 G HA3 -0.190 3.770 3.960 0.000 0.000 0.252 407 G C 0.027 174.857 174.900 -0.118 0.000 1.024 407 G CA 0.186 44.760 45.100 -0.876 0.000 0.755 407 G HN 0.321 nan 8.290 nan 0.000 0.507 408 I N 1.241 121.746 120.570 -0.107 0.000 2.754 408 I HA 0.120 4.290 4.170 0.000 0.000 0.285 408 I C 2.189 178.395 176.117 0.148 0.000 1.166 408 I CA 0.895 62.213 61.300 0.029 0.000 1.417 408 I CB 0.496 38.527 38.000 0.051 0.000 1.382 408 I HN 0.352 nan 8.210 nan 0.000 0.588 409 T N 0.483 115.157 114.554 0.199 0.000 3.072 409 T HA -0.010 4.340 4.350 0.000 0.000 0.266 409 T C 0.771 175.640 174.700 0.282 0.000 1.127 409 T CA 0.524 62.797 62.100 0.290 0.000 1.107 409 T CB -0.352 68.677 68.868 0.269 0.000 0.910 409 T HN 0.583 nan 8.240 nan 0.000 0.513 410 T N 2.352 117.034 114.554 0.212 0.000 2.841 410 T HA 0.403 4.753 4.350 0.000 0.000 0.283 410 T C -0.885 173.908 174.700 0.156 0.000 1.000 410 T CA -0.789 61.424 62.100 0.188 0.000 0.977 410 T CB 2.064 71.020 68.868 0.147 0.000 0.979 410 T HN 0.185 nan 8.240 nan 0.000 0.446 411 E N 1.625 121.914 120.200 0.150 0.000 2.134 411 E HA 0.607 4.957 4.350 0.000 0.000 0.278 411 E C -0.074 176.571 176.600 0.076 0.000 0.959 411 E CA -0.584 55.886 56.400 0.116 0.000 0.783 411 E CB 1.957 31.733 29.700 0.127 0.000 1.095 411 E HN 0.851 nan 8.360 nan 0.000 0.399 412 G N 2.597 111.428 108.800 0.052 0.000 2.646 412 G HA2 0.303 4.263 3.960 0.000 0.000 0.291 412 G HA3 0.303 4.263 3.960 0.000 0.000 0.291 412 G C -2.446 172.464 174.900 0.018 0.000 1.445 412 G CA -0.960 44.161 45.100 0.035 0.000 0.814 412 G HN 0.131 nan 8.290 nan 0.000 0.495 413 P HA -0.016 nan 4.420 nan 0.000 0.217 413 P C 0.599 177.897 177.300 -0.003 0.000 1.148 413 P CA 1.171 64.274 63.100 0.005 0.000 0.828 413 P CB 0.315 32.019 31.700 0.007 0.000 0.783 414 D N -1.224 119.178 120.400 0.004 0.000 2.368 414 D HA 0.162 4.802 4.640 0.000 0.000 0.218 414 D C 0.410 176.698 176.300 -0.020 0.000 1.112 414 D CA 0.204 54.205 54.000 0.003 0.000 0.834 414 D CB 0.514 41.332 40.800 0.030 0.000 0.953 414 D HN 0.272 nan 8.370 nan 0.000 0.505 415 I N 3.403 123.943 120.570 -0.050 0.000 2.390 415 I HA 0.180 4.350 4.170 0.000 0.000 0.283 415 I C -2.163 173.833 176.117 -0.201 0.000 1.016 415 I CA -1.956 59.267 61.300 -0.127 0.000 1.151 415 I CB 1.927 39.917 38.000 -0.017 0.000 1.293 415 I HN -0.326 nan 8.210 nan 0.000 0.458 416 P HA 0.036 nan 4.420 nan 0.000 0.268 416 P C -0.058 177.112 177.300 -0.216 0.000 1.204 416 P CA -0.212 62.712 63.100 -0.294 0.000 0.768 416 P CB 1.532 32.981 31.700 -0.418 0.000 0.842 417 K N 1.027 121.371 120.400 -0.093 0.000 2.361 417 K HA 0.040 4.360 4.320 0.000 0.000 0.196 417 K C 0.654 177.236 176.600 -0.031 0.000 1.039 417 K CA 0.685 56.959 56.287 -0.022 0.000 1.001 417 K CB 0.324 32.879 32.500 0.092 0.000 0.795 417 K HN 0.709 nan 8.250 nan 0.000 0.495 418 T N -1.993 112.539 114.554 -0.038 0.000 2.883 418 T HA 0.568 4.918 4.350 0.000 0.000 0.296 418 T C -0.588 174.088 174.700 -0.040 0.000 1.117 418 T CA -0.773 61.328 62.100 0.001 0.000 1.006 418 T CB 1.910 70.827 68.868 0.080 0.000 1.191 418 T HN -0.083 nan 8.240 nan 0.000 0.508 419 V N -1.502 118.412 119.914 0.001 0.000 3.114 419 V HA 0.737 4.857 4.120 0.000 0.000 0.308 419 V C -1.453 174.675 176.094 0.056 0.000 1.168 419 V CA -1.138 61.164 62.300 0.004 0.000 1.015 419 V CB 1.917 33.740 31.823 -0.001 0.000 1.050 419 V HN 0.916 nan 8.190 nan 0.000 0.433 420 D N 1.554 121.982 120.400 0.047 0.000 2.304 420 D HA 0.774 5.414 4.640 0.000 0.000 0.247 420 D C -0.445 175.893 176.300 0.064 0.000 1.089 420 D CA 0.281 54.317 54.000 0.061 0.000 0.910 420 D CB 1.803 42.615 40.800 0.021 0.000 1.199 420 D HN 0.897 nan 8.370 nan 0.000 0.426 421 I N -0.372 120.262 120.570 0.107 0.000 2.947 421 I HA 0.129 4.299 4.170 0.000 0.000 0.301 421 I C -1.342 174.839 176.117 0.106 0.000 1.453 421 I CA -0.423 60.915 61.300 0.063 0.000 0.984 421 I CB 1.770 39.790 38.000 0.032 0.000 1.333 421 I HN 0.106 nan 8.210 nan 0.000 0.475 422 S N 5.578 121.269 115.700 -0.014 0.000 2.434 422 S HA 0.242 4.712 4.470 0.000 0.000 0.318 422 S C 0.633 175.142 174.600 -0.152 0.000 1.062 422 S CA -0.535 57.649 58.200 -0.027 0.000 1.116 422 S CB 1.130 64.296 63.200 -0.057 0.000 0.977 422 S HN 0.545 nan 8.310 nan 0.000 0.480 423 L N 4.543 125.571 121.223 -0.323 0.000 2.043 423 L HA -0.061 4.279 4.340 0.000 0.000 0.212 423 L C 2.306 179.058 176.870 -0.196 0.000 1.075 423 L CA 2.139 56.707 54.840 -0.453 0.000 0.752 423 L CB -1.018 40.453 42.059 -0.981 0.000 0.891 423 L HN 0.762 nan 8.230 nan 0.000 0.432 424 G N -1.464 107.253 108.800 -0.139 0.000 2.448 424 G HA2 -0.232 3.729 3.960 0.000 0.000 0.219 424 G HA3 -0.232 3.729 3.960 0.000 0.000 0.219 424 G C 1.664 176.526 174.900 -0.064 0.000 1.127 424 G CA 0.782 45.848 45.100 -0.057 0.000 0.766 424 G HN 0.421 nan 8.290 nan 0.000 0.552 425 K N 0.148 120.487 120.400 -0.102 0.000 2.211 425 K HA 0.296 4.616 4.320 0.000 0.000 0.201 425 K C 2.834 179.324 176.600 -0.182 0.000 1.052 425 K CA 0.609 56.832 56.287 -0.107 0.000 0.973 425 K CB 0.092 32.536 32.500 -0.094 0.000 0.766 425 K HN 0.221 nan 8.250 nan 0.000 0.466 426 A N 1.053 123.692 122.820 -0.303 0.000 1.929 426 A HA 0.052 4.372 4.320 0.000 0.000 0.216 426 A C 0.412 177.512 177.584 -0.807 0.000 1.176 426 A CA 0.987 52.655 52.037 -0.614 0.000 0.628 426 A CB -0.027 18.471 19.000 -0.837 0.000 0.816 426 A HN 0.122 nan 8.150 nan 0.000 0.444 427 F N -1.430 118.451 119.950 -0.115 0.000 2.576 427 F HA 0.400 4.927 4.527 0.000 0.000 0.313 427 F C 0.362 176.108 175.800 -0.090 0.000 1.078 427 F CA -1.221 56.708 58.000 -0.117 0.000 0.921 427 F CB 1.474 40.382 39.000 -0.153 0.000 1.232 427 F HN -0.034 nan 8.300 nan 0.000 0.459 428 D N 1.251 121.724 120.400 0.123 0.000 2.240 428 D HA 0.180 4.820 4.640 0.000 0.000 0.206 428 D C 0.299 176.645 176.300 0.077 0.000 0.963 428 D CA 1.432 55.470 54.000 0.063 0.000 0.863 428 D CB 0.863 41.671 40.800 0.013 0.000 0.973 428 D HN 0.239 nan 8.370 nan 0.000 0.501 429 I N 1.000 121.603 120.570 0.055 0.000 2.569 429 I HA 0.269 4.439 4.170 0.000 0.000 0.290 429 I C -1.132 174.934 176.117 -0.086 0.000 1.088 429 I CA -0.897 60.420 61.300 0.029 0.000 1.047 429 I CB 2.989 41.002 38.000 0.022 0.000 1.237 429 I HN -0.228 nan 8.210 nan 0.000 0.421 430 L N 7.229 128.409 121.223 -0.073 0.000 2.341 430 L HA 0.668 5.008 4.340 0.000 0.000 0.278 430 L C -1.143 175.596 176.870 -0.217 0.000 1.005 430 L CA -0.472 54.212 54.840 -0.261 0.000 0.818 430 L CB 1.830 43.680 42.059 -0.347 0.000 1.259 430 L HN 0.334 nan 8.230 nan 0.000 0.418 431 V N 4.429 124.135 119.914 -0.347 0.000 2.350 431 V HA 0.437 4.558 4.120 0.000 0.000 0.285 431 V C -0.369 175.446 176.094 -0.466 0.000 1.014 431 V CA -0.535 61.569 62.300 -0.327 0.000 0.831 431 V CB 1.319 32.959 31.823 -0.305 0.000 1.000 431 V HN 0.810 nan 8.190 nan 0.000 0.433 432 Q N 4.826 124.219 119.800 -0.679 0.000 2.271 432 Q HA 0.640 4.980 4.340 0.000 0.000 0.258 432 Q C -1.096 174.636 176.000 -0.446 0.000 0.936 432 Q CA -0.094 55.316 55.803 -0.656 0.000 0.909 432 Q CB 1.493 29.665 28.738 -0.943 0.000 1.253 432 Q HN 0.729 nan 8.270 nan 0.000 0.440 433 I N 4.585 125.013 120.570 -0.237 0.000 2.420 433 I HA 0.162 4.332 4.170 0.000 0.000 0.282 433 I C 0.603 176.707 176.117 -0.022 0.000 1.019 433 I CA -0.705 60.526 61.300 -0.116 0.000 1.130 433 I CB 1.803 39.728 38.000 -0.126 0.000 1.262 433 I HN 0.633 nan 8.210 nan 0.000 0.454 434 Q N 3.741 123.577 119.800 0.059 0.000 2.170 434 Q HA -0.041 4.299 4.340 0.000 0.000 0.203 434 Q C 0.555 176.637 176.000 0.137 0.000 0.976 434 Q CA 1.232 57.129 55.803 0.158 0.000 0.858 434 Q CB 0.164 29.011 28.738 0.183 0.000 0.907 434 Q HN 0.527 nan 8.270 nan 0.000 0.433 435 K N 0.585 121.023 120.400 0.064 0.000 2.541 435 K HA 0.364 4.684 4.320 0.000 0.000 0.250 435 K C -1.063 175.545 176.600 0.012 0.000 0.950 435 K CA -0.367 55.939 56.287 0.032 0.000 0.805 435 K CB 1.854 34.376 32.500 0.037 0.000 1.166 435 K HN -0.060 nan 8.250 nan 0.000 0.430 436 V N 0.109 120.020 119.914 -0.005 0.000 3.019 436 V HA 0.807 4.928 4.120 0.000 0.000 0.317 436 V C -0.493 175.616 176.094 0.025 0.000 1.094 436 V CA -0.540 61.763 62.300 0.006 0.000 1.000 436 V CB 1.586 33.391 31.823 -0.030 0.000 1.060 436 V HN 0.847 nan 8.190 nan 0.000 0.443 437 S N 0.933 116.665 115.700 0.053 0.000 2.632 437 S HA 0.810 5.280 4.470 0.000 0.000 0.289 437 S C -3.273 171.362 174.600 0.058 0.000 1.115 437 S CA -1.849 56.371 58.200 0.033 0.000 0.889 437 S CB 1.658 64.864 63.200 0.011 0.000 1.116 437 S HN 0.707 nan 8.310 nan 0.000 0.486 438 P HA 0.147 nan 4.420 nan 0.000 0.266 438 P C 0.028 177.383 177.300 0.091 0.000 1.195 438 P CA -0.006 63.100 63.100 0.009 0.000 0.768 438 P CB 0.313 31.957 31.700 -0.092 0.000 0.838 439 S N 2.527 118.328 115.700 0.168 0.000 2.573 439 S HA 0.016 4.486 4.470 0.000 0.000 0.277 439 S C 0.134 174.863 174.600 0.215 0.000 1.346 439 S CA -0.452 57.948 58.200 0.333 0.000 1.034 439 S CB -0.023 63.501 63.200 0.540 0.000 0.879 439 S HN 0.400 nan 8.310 nan 0.000 0.528 440 Q N 1.515 121.452 119.800 0.227 0.000 2.844 440 Q HA 0.284 4.624 4.340 0.000 0.000 0.235 440 Q C -0.058 175.982 176.000 0.067 0.000 1.336 440 Q CA -0.604 55.259 55.803 0.101 0.000 1.026 440 Q CB -0.092 28.693 28.738 0.078 0.000 1.513 440 Q HN 0.679 nan 8.270 nan 0.000 0.577 441 V N -1.128 118.845 119.914 0.098 0.000 2.585 441 V HA 0.064 4.184 4.120 0.000 0.000 0.296 441 V C 0.553 176.707 176.094 0.100 0.000 1.035 441 V CA -0.696 61.674 62.300 0.117 0.000 1.084 441 V CB 0.306 32.260 31.823 0.218 0.000 0.953 441 V HN 0.547 nan 8.190 nan 0.000 0.483 442 H N 3.214 122.347 119.070 0.106 0.000 2.998 442 H HA 0.478 5.034 4.556 0.000 0.000 0.353 442 H C 0.578 175.943 175.328 0.062 0.000 1.099 442 H CA 1.241 57.330 56.048 0.069 0.000 1.393 442 H CB 0.814 30.606 29.762 0.050 0.000 1.343 442 H HN 1.172 nan 8.280 nan 0.000 0.609 443 Q N 0.000 119.918 119.800 0.197 0.000 2.315 443 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 443 Q CA 0.000 55.867 55.803 0.107 0.000 1.022 443 Q CB 0.000 28.788 28.738 0.084 0.000 1.108 443 Q HN 0.000 nan 8.270 nan 0.000 0.481