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 3bxg_1_A DATA FIRST_RESID 93 DATA SEQUENCE GLTLLEKTLK ERLNLKDAII VSGDSDQSPW VKKEMGRAAV ACMKKRFSGK DATA SEQUENCE NIVAVTGGTT IEAVAEMMTP DSKNRELLFV PARGGLGEDV KNQANTICAH DATA SEQUENCE MAEKASGTYR LLFVPGQLSQ GAYSSIIEEP SVKEVLNTIK SASMLVHGIG DATA SEQUENCE EAKTMAQRRN TPLEDLKKID DNDAVTEAFG YYFNADGEVV HKVHSVGMQL DATA SEQUENCE DDIDAIPDII AVAGGSSKAE AIEAYFKKPR NTVLVTDEGA AKKLLRD 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 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 93 G C 0.000 174.889 174.900 -0.018 0.000 0.946 93 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 94 L N 2.147 123.358 121.223 -0.021 0.000 2.439 94 L HA 0.440 4.780 4.340 0.000 0.000 0.269 94 L C 1.690 178.548 176.870 -0.020 0.000 1.179 94 L CA 0.198 55.024 54.840 -0.023 0.000 0.828 94 L CB 0.837 42.879 42.059 -0.028 0.000 1.106 94 L HN 0.815 nan 8.230 nan 0.000 0.467 95 T N -0.567 113.975 114.554 -0.020 0.000 2.766 95 T HA 0.137 4.487 4.350 0.000 0.000 0.295 95 T C 1.132 175.820 174.700 -0.019 0.000 1.024 95 T CA -0.585 61.504 62.100 -0.017 0.000 1.018 95 T CB 0.442 69.300 68.868 -0.016 0.000 1.002 95 T HN 0.457 nan 8.240 nan 0.000 0.532 96 L N 0.745 121.958 121.223 -0.016 0.000 2.079 96 L HA 0.056 4.396 4.340 0.000 0.000 0.210 96 L C 2.222 179.080 176.870 -0.020 0.000 1.081 96 L CA 1.470 56.300 54.840 -0.017 0.000 0.752 96 L CB -1.437 40.614 42.059 -0.014 0.000 0.896 96 L HN 0.788 nan 8.230 nan 0.000 0.433 97 L N -0.496 120.715 121.223 -0.020 0.000 2.046 97 L HA -0.196 4.144 4.340 0.000 0.000 0.208 97 L C 2.408 179.259 176.870 -0.031 0.000 1.077 97 L CA 1.759 56.586 54.840 -0.023 0.000 0.747 97 L CB -0.538 41.509 42.059 -0.021 0.000 0.896 97 L HN 0.364 nan 8.230 nan 0.000 0.432 98 E N -0.676 119.504 120.200 -0.033 0.000 2.072 98 E HA -0.276 4.074 4.350 0.000 0.000 0.191 98 E C 2.143 178.715 176.600 -0.046 0.000 0.985 98 E CA 1.344 57.718 56.400 -0.042 0.000 0.801 98 E CB -0.162 29.514 29.700 -0.039 0.000 0.750 98 E HN 0.421 nan 8.360 nan 0.000 0.452 99 K N 0.457 120.835 120.400 -0.037 0.000 2.063 99 K HA -0.155 4.165 4.320 0.000 0.000 0.208 99 K C 2.038 178.615 176.600 -0.038 0.000 1.048 99 K CA 1.773 58.038 56.287 -0.036 0.000 0.928 99 K CB -0.056 32.427 32.500 -0.028 0.000 0.713 99 K HN 0.019 nan 8.250 nan 0.000 0.442 100 T N 1.827 116.360 114.554 -0.034 0.000 2.777 100 T HA -0.135 4.215 4.350 0.000 0.000 0.266 100 T C 1.715 176.390 174.700 -0.043 0.000 1.040 100 T CA 1.154 63.234 62.100 -0.033 0.000 1.141 100 T CB -0.183 68.670 68.868 -0.025 0.000 0.868 100 T HN 0.141 nan 8.240 nan 0.000 0.444 101 L N 1.463 122.654 121.223 -0.052 0.000 2.017 101 L HA -0.020 4.320 4.340 0.000 0.000 0.208 101 L C 2.404 179.213 176.870 -0.102 0.000 1.073 101 L CA 1.854 56.650 54.840 -0.073 0.000 0.745 101 L CB -0.499 41.513 42.059 -0.078 0.000 0.894 101 L HN 0.108 nan 8.230 nan 0.000 0.432 102 K N -0.613 119.729 120.400 -0.096 0.000 2.063 102 K HA -0.229 4.091 4.320 0.000 0.000 0.208 102 K C 1.952 178.499 176.600 -0.088 0.000 1.048 102 K CA 1.989 58.211 56.287 -0.107 0.000 0.928 102 K CB -0.121 32.331 32.500 -0.080 0.000 0.713 102 K HN 0.487 nan 8.250 nan 0.000 0.442 103 E N -0.236 119.927 120.200 -0.062 0.000 2.047 103 E HA -0.201 4.149 4.350 0.000 0.000 0.191 103 E C 2.199 178.773 176.600 -0.043 0.000 0.987 103 E CA 0.920 57.293 56.400 -0.046 0.000 0.799 103 E CB -0.035 29.645 29.700 -0.033 0.000 0.752 103 E HN 0.137 nan 8.360 nan 0.000 0.449 104 R N 0.919 121.392 120.500 -0.044 0.000 2.096 104 R HA -0.054 4.286 4.340 0.000 0.000 0.235 104 R C 1.781 178.062 176.300 -0.032 0.000 1.127 104 R CA 1.146 57.228 56.100 -0.031 0.000 0.968 104 R CB -0.080 30.205 30.300 -0.026 0.000 0.861 104 R HN 0.134 nan 8.270 nan 0.000 0.440 105 L N 0.061 121.242 121.223 -0.071 0.000 2.640 105 L HA 0.199 4.539 4.340 0.000 0.000 0.230 105 L C 0.195 177.011 176.870 -0.091 0.000 1.123 105 L CA -0.218 54.572 54.840 -0.083 0.000 0.900 105 L CB -0.236 41.680 42.059 -0.239 0.000 1.146 105 L HN 0.276 nan 8.230 nan 0.000 0.484 106 N N 1.665 120.321 118.700 -0.074 0.000 2.714 106 N HA -0.204 4.536 4.740 0.000 0.000 0.253 106 N C -0.603 174.859 175.510 -0.081 0.000 1.024 106 N CA 0.547 53.565 53.050 -0.053 0.000 0.726 106 N CB -1.168 37.311 38.487 -0.014 0.000 0.908 106 N HN 0.299 nan 8.380 nan 0.000 0.542 107 L N 0.342 121.478 121.223 -0.145 0.000 2.399 107 L HA 0.230 4.570 4.340 0.000 0.000 0.266 107 L C 1.892 178.710 176.870 -0.087 0.000 1.114 107 L CA -0.575 54.161 54.840 -0.173 0.000 0.804 107 L CB 0.795 42.696 42.059 -0.264 0.000 1.146 107 L HN 0.186 nan 8.230 nan 0.000 0.451 108 K N 0.118 120.486 120.400 -0.054 0.000 2.097 108 K HA -0.093 4.227 4.320 0.000 0.000 0.205 108 K C -0.157 176.415 176.600 -0.047 0.000 1.050 108 K CA 1.270 57.537 56.287 -0.033 0.000 0.938 108 K CB 0.280 32.775 32.500 -0.008 0.000 0.718 108 K HN 0.616 nan 8.250 nan 0.000 0.442 109 D N -2.445 117.915 120.400 -0.067 0.000 2.648 109 D HA 0.395 5.035 4.640 0.000 0.000 0.244 109 D C -2.110 174.134 176.300 -0.094 0.000 1.244 109 D CA -0.390 53.568 54.000 -0.069 0.000 0.772 109 D CB 1.977 42.746 40.800 -0.051 0.000 1.379 109 D HN 0.109 nan 8.370 nan 0.000 0.428 110 A N 1.775 124.543 122.820 -0.087 0.000 2.355 110 A HA 0.812 5.132 4.320 0.000 0.000 0.317 110 A C -0.945 176.599 177.584 -0.067 0.000 1.094 110 A CA -0.521 51.459 52.037 -0.094 0.000 0.764 110 A CB 0.719 19.658 19.000 -0.101 0.000 1.230 110 A HN 0.447 nan 8.150 nan 0.000 0.448 111 I N 3.156 123.689 120.570 -0.062 0.000 2.439 111 I HA 0.347 4.517 4.170 0.000 0.000 0.283 111 I C -1.103 174.990 176.117 -0.042 0.000 1.023 111 I CA -0.104 61.168 61.300 -0.046 0.000 1.100 111 I CB 1.549 39.523 38.000 -0.043 0.000 1.238 111 I HN 0.508 nan 8.210 nan 0.000 0.445 112 I N 7.300 127.849 120.570 -0.035 0.000 2.382 112 I HA 0.315 4.485 4.170 0.000 0.000 0.286 112 I C 0.198 176.302 176.117 -0.022 0.000 1.002 112 I CA -0.930 60.351 61.300 -0.031 0.000 1.135 112 I CB 1.711 39.692 38.000 -0.031 0.000 1.288 112 I HN 0.283 nan 8.210 nan 0.000 0.448 113 V N 2.443 122.345 119.914 -0.020 0.000 2.904 113 V HA 0.511 4.631 4.120 0.000 0.000 0.305 113 V C 0.532 176.619 176.094 -0.012 0.000 1.067 113 V CA -0.397 61.897 62.300 -0.010 0.000 1.044 113 V CB 1.410 33.230 31.823 -0.006 0.000 1.050 113 V HN 0.700 nan 8.190 nan 0.000 0.475 114 S N 1.894 117.596 115.700 0.003 0.000 2.576 114 S HA 0.649 5.119 4.470 0.000 0.000 0.276 114 S C 0.566 175.155 174.600 -0.017 0.000 1.339 114 S CA 0.459 58.661 58.200 0.003 0.000 1.039 114 S CB 0.502 63.718 63.200 0.027 0.000 0.902 114 S HN 2.223 nan 8.310 nan 0.000 0.516 115 G N 1.387 110.169 108.800 -0.030 0.000 2.685 115 G HA2 -0.039 3.921 3.960 0.000 0.000 0.387 115 G HA3 -0.039 3.921 3.960 0.000 0.000 0.387 115 G C -1.376 173.463 174.900 -0.102 0.000 1.324 115 G CA -0.365 44.692 45.100 -0.071 0.000 0.878 115 G HN 0.768 nan 8.290 nan 0.000 0.527 116 D N -0.594 119.718 120.400 -0.146 0.000 2.471 116 D HA 0.567 5.207 4.640 0.000 0.000 0.245 116 D C 1.665 177.847 176.300 -0.197 0.000 1.116 116 D CA 0.377 54.297 54.000 -0.133 0.000 0.853 116 D CB 1.222 41.964 40.800 -0.097 0.000 1.123 116 D HN 0.798 nan 8.370 nan 0.000 0.540 117 S N 2.553 118.148 115.700 -0.175 0.000 2.440 117 S HA -0.177 4.293 4.470 0.000 0.000 0.238 117 S C 1.079 175.582 174.600 -0.161 0.000 1.010 117 S CA 0.774 58.857 58.200 -0.195 0.000 0.972 117 S CB 0.042 63.163 63.200 -0.131 0.000 0.774 117 S HN 0.425 nan 8.310 nan 0.000 0.501 118 D N 1.198 121.527 120.400 -0.119 0.000 2.269 118 D HA 0.000 4.640 4.640 0.000 0.000 0.208 118 D C 2.120 178.359 176.300 -0.102 0.000 0.963 118 D CA 0.755 54.701 54.000 -0.089 0.000 0.864 118 D CB -0.179 40.586 40.800 -0.059 0.000 0.936 118 D HN 0.400 nan 8.370 nan 0.000 0.505 119 Q N -0.329 119.386 119.800 -0.141 0.000 2.212 119 Q HA 0.125 4.465 4.340 0.000 0.000 0.199 119 Q C 0.345 176.216 176.000 -0.215 0.000 0.950 119 Q CA 0.588 56.305 55.803 -0.143 0.000 0.863 119 Q CB 0.662 29.331 28.738 -0.115 0.000 0.944 119 Q HN -0.034 nan 8.270 nan 0.000 0.465 120 S N 0.053 115.513 115.700 -0.400 0.000 2.777 120 S HA 0.221 4.691 4.470 0.000 0.000 0.140 120 S C -2.223 171.848 174.600 -0.881 0.000 1.233 120 S CA -0.647 56.982 58.200 -0.952 0.000 1.157 120 S CB 1.075 63.667 63.200 -1.013 0.000 1.600 120 S HN -0.066 nan 8.310 nan 0.000 0.432 121 P HA -0.104 nan 4.420 nan 0.000 0.216 121 P C 1.452 178.682 177.300 -0.117 0.000 1.153 121 P CA 1.136 64.137 63.100 -0.166 0.000 0.858 121 P CB -0.193 31.524 31.700 0.028 0.000 0.789 122 W N -0.764 120.538 121.300 0.003 0.000 2.424 122 W HA -0.086 4.574 4.660 0.000 0.000 0.264 122 W C 1.175 177.695 176.519 0.001 0.000 1.229 122 W CA 0.328 57.674 57.345 0.003 0.000 1.208 122 W CB -2.041 27.420 29.460 0.002 0.000 1.127 122 W HN -0.271 nan 8.180 nan 0.000 0.588 123 V N 1.880 121.520 119.914 -0.457 0.000 2.626 123 V HA -0.300 3.820 4.120 0.000 0.000 0.252 123 V C 2.770 178.809 176.094 -0.092 0.000 1.067 123 V CA 2.290 64.433 62.300 -0.263 0.000 1.081 123 V CB -0.965 30.645 31.823 -0.354 0.000 0.686 123 V HN 0.366 nan 8.190 nan 0.000 0.468 124 K N 0.512 120.864 120.400 -0.079 0.000 2.097 124 K HA -0.214 4.106 4.320 0.000 0.000 0.206 124 K C 2.143 178.748 176.600 0.009 0.000 1.049 124 K CA 1.464 57.733 56.287 -0.030 0.000 0.933 124 K CB -0.064 32.422 32.500 -0.023 0.000 0.717 124 K HN 0.457 nan 8.250 nan 0.000 0.442 125 K N 0.185 120.614 120.400 0.048 0.000 2.097 125 K HA -0.108 4.212 4.320 0.000 0.000 0.205 125 K C 1.960 178.595 176.600 0.058 0.000 1.050 125 K CA 1.079 57.406 56.287 0.067 0.000 0.938 125 K CB 0.025 32.591 32.500 0.111 0.000 0.718 125 K HN 0.133 nan 8.250 nan 0.000 0.442 126 E N 0.913 121.155 120.200 0.071 0.000 2.106 126 E HA -0.092 4.258 4.350 0.000 0.000 0.192 126 E C 2.001 178.613 176.600 0.021 0.000 0.984 126 E CA 1.069 57.503 56.400 0.057 0.000 0.806 126 E CB -0.105 29.644 29.700 0.081 0.000 0.750 126 E HN 0.349 nan 8.360 nan 0.000 0.458 127 M N -0.066 119.536 119.600 0.003 0.000 2.108 127 M HA -0.122 4.358 4.480 0.000 0.000 0.261 127 M C 2.328 178.624 176.300 -0.007 0.000 1.066 127 M CA 1.794 57.088 55.300 -0.009 0.000 1.107 127 M CB -0.676 31.913 32.600 -0.020 0.000 1.356 127 M HN 0.147 nan 8.290 nan 0.000 0.406 128 G N -0.039 108.761 108.800 0.001 0.000 2.446 128 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 128 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 128 G C 1.598 176.496 174.900 -0.004 0.000 1.168 128 G CA 0.943 46.042 45.100 -0.002 0.000 0.771 128 G HN 0.389 nan 8.290 nan 0.000 0.551 129 R N 0.552 121.056 120.500 0.005 0.000 2.083 129 R HA -0.032 4.308 4.340 0.000 0.000 0.237 129 R C 2.885 179.182 176.300 -0.006 0.000 1.137 129 R CA 1.567 57.669 56.100 0.004 0.000 0.951 129 R CB -0.428 29.881 30.300 0.016 0.000 0.851 129 R HN 0.304 nan 8.270 nan 0.000 0.434 130 A N 0.583 123.399 122.820 -0.007 0.000 1.933 130 A HA -0.078 4.242 4.320 0.000 0.000 0.218 130 A C 2.325 179.892 177.584 -0.029 0.000 1.175 130 A CA 1.616 53.643 52.037 -0.017 0.000 0.628 130 A CB -0.641 18.349 19.000 -0.016 0.000 0.814 130 A HN 0.543 nan 8.150 nan 0.000 0.444 131 A N -0.470 122.334 122.820 -0.026 0.000 1.877 131 A HA -0.007 4.313 4.320 0.000 0.000 0.216 131 A C 2.215 179.775 177.584 -0.040 0.000 1.186 131 A CA 1.765 53.783 52.037 -0.032 0.000 0.620 131 A CB -0.995 17.992 19.000 -0.022 0.000 0.822 131 A HN 0.397 nan 8.150 nan 0.000 0.443 132 V N -0.049 119.849 119.914 -0.026 0.000 2.332 132 V HA -0.290 3.830 4.120 0.000 0.000 0.248 132 V C 3.039 179.097 176.094 -0.061 0.000 1.055 132 V CA 2.071 64.357 62.300 -0.022 0.000 1.038 132 V CB -1.256 30.566 31.823 -0.002 0.000 0.651 132 V HN 0.624 nan 8.190 nan 0.000 0.450 133 A N -1.237 121.551 122.820 -0.054 0.000 1.930 133 A HA -0.234 4.086 4.320 0.000 0.000 0.217 133 A C 2.354 179.871 177.584 -0.111 0.000 1.175 133 A CA 2.039 54.036 52.037 -0.067 0.000 0.627 133 A CB -1.031 17.944 19.000 -0.042 0.000 0.815 133 A HN 0.593 nan 8.150 nan 0.000 0.443 134 C N -0.954 118.283 119.300 -0.105 0.000 2.432 134 C HA -0.131 4.329 4.460 0.000 0.000 0.277 134 C C 2.868 177.732 174.990 -0.211 0.000 1.249 134 C CA 1.406 60.351 59.018 -0.122 0.000 1.725 134 C CB -1.298 26.392 27.740 -0.085 0.000 2.028 134 C HN 0.656 nan 8.230 nan 0.000 0.477 135 M N 0.466 119.907 119.600 -0.265 0.000 2.080 135 M HA -0.209 4.271 4.480 0.000 0.000 0.260 135 M C 2.254 177.902 176.300 -1.087 0.000 1.068 135 M CA 1.854 56.839 55.300 -0.525 0.000 1.109 135 M CB -0.510 31.889 32.600 -0.335 0.000 1.342 135 M HN 0.349 nan 8.290 nan 0.000 0.405 136 K N -0.036 119.911 120.400 -0.755 0.000 2.152 136 K HA -0.128 4.192 4.320 0.000 0.000 0.206 136 K C 1.929 178.318 176.600 -0.351 0.000 1.048 136 K CA 0.916 56.849 56.287 -0.590 0.000 0.933 136 K CB -0.113 32.287 32.500 -0.167 0.000 0.721 136 K HN 0.220 nan 8.250 nan 0.000 0.447 137 K N 0.580 120.824 120.400 -0.260 0.000 2.283 137 K HA -0.097 4.223 4.320 0.000 0.000 0.202 137 K C 1.804 178.327 176.600 -0.128 0.000 1.048 137 K CA 1.109 57.311 56.287 -0.142 0.000 0.948 137 K CB 0.024 32.460 32.500 -0.107 0.000 0.742 137 K HN 0.157 nan 8.250 nan 0.000 0.458 138 R N -0.650 119.721 120.500 -0.215 0.000 2.308 138 R HA 0.131 4.471 4.340 0.000 0.000 0.202 138 R C 0.020 176.327 176.300 0.012 0.000 0.898 138 R CA -0.318 55.717 56.100 -0.108 0.000 1.046 138 R CB 0.207 30.443 30.300 -0.105 0.000 1.026 138 R HN -0.067 nan 8.270 nan 0.000 0.512 139 F N 1.062 121.006 119.950 -0.009 0.000 2.607 139 F HA 0.027 4.554 4.527 0.000 0.000 0.374 139 F C 1.175 176.964 175.800 -0.018 0.000 1.104 139 F CA -0.067 57.921 58.000 -0.020 0.000 1.296 139 F CB 0.335 39.325 39.000 -0.017 0.000 1.085 139 F HN -0.151 nan 8.300 nan 0.000 0.584 140 S N 1.171 116.983 115.700 0.186 0.000 2.719 140 S HA 0.454 4.924 4.470 0.000 0.000 0.285 140 S C 1.483 176.111 174.600 0.046 0.000 1.137 140 S CA -0.209 58.041 58.200 0.082 0.000 1.012 140 S CB 1.139 64.365 63.200 0.043 0.000 1.134 140 S HN 0.833 nan 8.310 nan 0.000 0.544 141 G N 0.284 109.094 108.800 0.016 0.000 2.442 141 G HA2 -0.085 3.875 3.960 0.000 0.000 0.219 141 G HA3 -0.085 3.875 3.960 0.000 0.000 0.219 141 G C 0.098 174.972 174.900 -0.044 0.000 1.141 141 G CA 1.036 46.131 45.100 -0.007 0.000 0.763 141 G HN 0.480 nan 8.290 nan 0.000 0.554 142 K N 0.259 120.625 120.400 -0.056 0.000 2.422 142 K HA 0.422 4.742 4.320 0.000 0.000 0.251 142 K C -1.345 175.183 176.600 -0.119 0.000 0.933 142 K CA -0.701 55.528 56.287 -0.096 0.000 0.798 142 K CB 1.971 34.428 32.500 -0.072 0.000 1.238 142 K HN 0.035 nan 8.250 nan 0.000 0.428 143 N N 2.294 120.877 118.700 -0.196 0.000 2.264 143 N HA 0.442 5.182 4.740 0.000 0.000 0.288 143 N C -1.205 174.148 175.510 -0.263 0.000 1.094 143 N CA -0.569 52.341 53.050 -0.233 0.000 0.817 143 N CB 2.306 40.549 38.487 -0.407 0.000 1.604 143 N HN 0.391 nan 8.380 nan 0.000 0.473 144 I N 1.802 122.256 120.570 -0.193 0.000 2.420 144 I HA 0.263 4.433 4.170 0.000 0.000 0.282 144 I C -0.573 175.441 176.117 -0.171 0.000 1.019 144 I CA -0.811 60.377 61.300 -0.186 0.000 1.130 144 I CB 1.838 39.775 38.000 -0.106 0.000 1.262 144 I HN 0.078 nan 8.210 nan 0.000 0.454 145 V N 5.858 125.608 119.914 -0.273 0.000 2.328 145 V HA 0.551 4.671 4.120 0.000 0.000 0.278 145 V C 0.553 176.649 176.094 0.004 0.000 1.021 145 V CA -0.544 61.664 62.300 -0.154 0.000 0.838 145 V CB 1.284 32.917 31.823 -0.315 0.000 0.999 145 V HN 0.778 nan 8.190 nan 0.000 0.447 146 A N 5.391 128.234 122.820 0.039 0.000 2.309 146 A HA 0.841 5.161 4.320 0.000 0.000 0.298 146 A C -0.196 177.453 177.584 0.109 0.000 1.165 146 A CA -0.412 51.664 52.037 0.064 0.000 0.821 146 A CB 1.152 20.162 19.000 0.016 0.000 1.102 146 A HN 1.360 nan 8.150 nan 0.000 0.500 147 V N 0.474 120.463 119.914 0.125 0.000 2.823 147 V HA 0.898 5.018 4.120 0.000 0.000 0.312 147 V C 0.074 176.237 176.094 0.115 0.000 1.072 147 V CA -0.025 62.356 62.300 0.135 0.000 0.937 147 V CB 1.222 33.135 31.823 0.150 0.000 1.013 147 V HN 1.200 nan 8.190 nan 0.000 0.430 148 T N 1.241 115.874 114.554 0.133 0.000 2.897 148 T HA 0.805 5.155 4.350 0.000 0.000 0.278 148 T C 0.699 175.455 174.700 0.092 0.000 0.981 148 T CA 0.088 62.264 62.100 0.127 0.000 0.973 148 T CB 1.303 70.277 68.868 0.177 0.000 1.092 148 T HN 1.455 nan 8.240 nan 0.000 0.543 149 G N -1.134 107.714 108.800 0.079 0.000 2.582 149 G HA2 0.603 4.563 3.960 0.000 0.000 0.232 149 G HA3 0.603 4.563 3.960 0.000 0.000 0.232 149 G C 0.559 175.490 174.900 0.052 0.000 1.458 149 G CA -0.407 44.728 45.100 0.059 0.000 1.062 149 G HN 1.866 nan 8.290 nan 0.000 0.566 150 G N -2.923 105.902 108.800 0.041 0.000 2.699 150 G HA2 0.178 4.138 3.960 0.000 0.000 0.686 150 G HA3 0.178 4.138 3.960 0.000 0.000 0.686 150 G C 0.856 175.774 174.900 0.029 0.000 1.301 150 G CA 0.630 45.749 45.100 0.032 0.000 0.816 150 G HN 1.680 nan 8.290 nan 0.000 0.595 151 T N -2.740 111.827 114.554 0.023 0.000 2.951 151 T HA -0.030 4.320 4.350 0.000 0.000 0.268 151 T C 2.299 177.011 174.700 0.020 0.000 1.073 151 T CA 2.611 64.724 62.100 0.023 0.000 1.134 151 T CB -0.355 68.523 68.868 0.017 0.000 0.884 151 T HN 0.877 nan 8.240 nan 0.000 0.479 152 T N 2.624 117.186 114.554 0.013 0.000 2.770 152 T HA 0.103 4.453 4.350 0.000 0.000 0.263 152 T C 1.822 176.527 174.700 0.009 0.000 1.039 152 T CA 0.870 62.974 62.100 0.006 0.000 1.142 152 T CB -0.220 68.644 68.868 -0.006 0.000 0.868 152 T HN 0.263 nan 8.240 nan 0.000 0.435 153 I N 1.669 122.249 120.570 0.017 0.000 2.493 153 I HA -0.029 4.141 4.170 0.000 0.000 0.254 153 I C 2.498 178.624 176.117 0.015 0.000 1.160 153 I CA 1.047 62.359 61.300 0.020 0.000 1.445 153 I CB -1.288 36.736 38.000 0.040 0.000 1.086 153 I HN 0.250 nan 8.210 nan 0.000 0.433 154 E N 1.936 122.155 120.200 0.033 0.000 2.110 154 E HA -0.157 4.193 4.350 0.000 0.000 0.193 154 E C 2.207 178.836 176.600 0.049 0.000 0.988 154 E CA 1.665 58.102 56.400 0.062 0.000 0.804 154 E CB -0.132 29.613 29.700 0.075 0.000 0.745 154 E HN 0.382 nan 8.360 nan 0.000 0.458 155 A N 0.024 122.862 122.820 0.030 0.000 1.969 155 A HA -0.086 4.234 4.320 0.000 0.000 0.218 155 A C 2.454 180.034 177.584 -0.006 0.000 1.169 155 A CA 1.401 53.451 52.037 0.022 0.000 0.635 155 A CB -0.627 18.386 19.000 0.022 0.000 0.810 155 A HN 0.193 nan 8.150 nan 0.000 0.445 156 V N 0.018 119.921 119.914 -0.018 0.000 2.255 156 V HA -0.290 3.830 4.120 0.000 0.000 0.247 156 V C 3.075 179.114 176.094 -0.091 0.000 1.051 156 V CA 2.051 64.331 62.300 -0.033 0.000 1.018 156 V CB -1.364 30.451 31.823 -0.014 0.000 0.641 156 V HN 0.608 nan 8.190 nan 0.000 0.445 157 A N -0.029 122.703 122.820 -0.147 0.000 1.908 157 A HA -0.287 4.033 4.320 0.000 0.000 0.218 157 A C 2.198 179.488 177.584 -0.490 0.000 1.181 157 A CA 2.189 54.005 52.037 -0.369 0.000 0.627 157 A CB -0.585 18.160 19.000 -0.425 0.000 0.818 157 A HN 0.561 nan 8.150 nan 0.000 0.445 158 E N -0.865 119.190 120.200 -0.241 0.000 2.153 158 E HA -0.116 4.234 4.350 0.000 0.000 0.194 158 E C 1.737 178.303 176.600 -0.056 0.000 0.988 158 E CA 1.188 57.552 56.400 -0.060 0.000 0.811 158 E CB -0.180 29.580 29.700 0.100 0.000 0.746 158 E HN 0.434 nan 8.360 nan 0.000 0.466 159 M N -0.250 119.314 119.600 -0.059 0.000 2.502 159 M HA 0.168 4.648 4.480 0.000 0.000 0.243 159 M C 0.419 176.695 176.300 -0.039 0.000 1.130 159 M CA -0.022 55.261 55.300 -0.029 0.000 1.055 159 M CB -0.389 32.205 32.600 -0.010 0.000 1.457 159 M HN 0.195 nan 8.290 nan 0.000 0.488 160 M N 1.790 121.340 119.600 -0.083 0.000 2.245 160 M HA 0.117 4.597 4.480 0.000 0.000 0.344 160 M C 0.181 176.461 176.300 -0.033 0.000 1.170 160 M CA 0.494 55.758 55.300 -0.060 0.000 1.135 160 M CB 0.339 32.862 32.600 -0.129 0.000 1.574 160 M HN 0.256 nan 8.290 nan 0.000 0.452 161 T N 2.882 117.444 114.554 0.014 0.000 2.901 161 T HA 0.812 5.162 4.350 0.000 0.000 0.293 161 T C -2.856 171.880 174.700 0.061 0.000 1.084 161 T CA -1.912 60.203 62.100 0.026 0.000 1.008 161 T CB 1.241 70.126 68.868 0.028 0.000 1.170 161 T HN 0.462 nan 8.240 nan 0.000 0.509 162 P HA 0.194 nan 4.420 nan 0.000 0.268 162 P C -0.673 176.684 177.300 0.096 0.000 1.208 162 P CA -0.040 63.105 63.100 0.077 0.000 0.777 162 P CB 0.218 31.951 31.700 0.055 0.000 0.875 163 D N 0.767 121.240 120.400 0.120 0.000 2.339 163 D HA 0.022 4.662 4.640 0.000 0.000 0.256 163 D C 1.080 177.435 176.300 0.090 0.000 1.214 163 D CA 0.197 54.281 54.000 0.140 0.000 0.877 163 D CB 0.444 41.350 40.800 0.177 0.000 1.111 163 D HN 0.201 nan 8.370 nan 0.000 0.478 164 S N 3.517 119.264 115.700 0.078 0.000 2.442 164 S HA -0.174 4.296 4.470 0.000 0.000 0.236 164 S C 1.433 176.064 174.600 0.051 0.000 1.007 164 S CA 0.780 59.012 58.200 0.054 0.000 0.965 164 S CB -0.115 63.111 63.200 0.044 0.000 0.773 164 S HN 0.498 nan 8.310 nan 0.000 0.504 165 K N 0.863 121.303 120.400 0.066 0.000 2.426 165 K HA 0.165 4.485 4.320 0.000 0.000 0.193 165 K C 0.399 177.027 176.600 0.047 0.000 1.028 165 K CA 0.305 56.626 56.287 0.057 0.000 1.047 165 K CB -0.164 32.378 32.500 0.070 0.000 0.821 165 K HN 0.402 nan 8.250 nan 0.000 0.513 166 N N 1.634 120.363 118.700 0.048 0.000 2.735 166 N HA -0.182 4.558 4.740 0.000 0.000 0.248 166 N C -1.197 174.318 175.510 0.007 0.000 1.083 166 N CA 0.470 53.537 53.050 0.029 0.000 0.703 166 N CB -0.833 37.667 38.487 0.022 0.000 1.005 166 N HN 0.174 nan 8.380 nan 0.000 0.550 167 R N 0.403 120.904 120.500 0.002 0.000 2.679 167 R HA 0.177 4.517 4.340 0.000 0.000 0.269 167 R C 0.353 176.587 176.300 -0.110 0.000 1.076 167 R CA -0.391 55.683 56.100 -0.044 0.000 1.160 167 R CB 0.487 30.770 30.300 -0.027 0.000 1.054 167 R HN 0.361 nan 8.270 nan 0.000 0.507 168 E N 2.202 122.328 120.200 -0.122 0.000 2.290 168 E HA 0.105 4.455 4.350 0.000 0.000 0.277 168 E C -1.080 175.373 176.600 -0.245 0.000 1.035 168 E CA -0.122 56.197 56.400 -0.135 0.000 0.873 168 E CB 0.463 30.104 29.700 -0.098 0.000 1.029 168 E HN 0.292 nan 8.360 nan 0.000 0.419 169 L N 5.929 127.011 121.223 -0.235 0.000 2.372 169 L HA 0.419 4.759 4.340 0.000 0.000 0.274 169 L C -1.094 175.610 176.870 -0.278 0.000 0.988 169 L CA -1.000 53.602 54.840 -0.397 0.000 0.833 169 L CB 1.383 43.217 42.059 -0.374 0.000 1.236 169 L HN 0.484 nan 8.230 nan 0.000 0.410 170 L N 3.649 124.643 121.223 -0.383 0.000 2.356 170 L HA 0.650 4.990 4.340 0.000 0.000 0.277 170 L C -1.310 175.363 176.870 -0.329 0.000 0.996 170 L CA 0.051 54.776 54.840 -0.192 0.000 0.822 170 L CB 1.298 43.288 42.059 -0.114 0.000 1.256 170 L HN 0.213 nan 8.230 nan 0.000 0.413 171 F N 4.879 124.854 119.950 0.041 0.000 2.450 171 F HA 0.778 5.305 4.527 0.000 0.000 0.332 171 F C 0.171 176.015 175.800 0.073 0.000 1.093 171 F CA -0.615 57.416 58.000 0.052 0.000 1.003 171 F CB 2.038 41.071 39.000 0.055 0.000 1.151 171 F HN 0.417 nan 8.300 nan 0.000 0.474 172 V N 0.216 120.255 119.914 0.208 0.000 3.049 172 V HA 0.685 4.805 4.120 0.000 0.000 0.309 172 V C -2.914 173.243 176.094 0.105 0.000 1.148 172 V CA -2.765 59.609 62.300 0.124 0.000 0.990 172 V CB 1.986 33.839 31.823 0.050 0.000 1.039 172 V HN 0.480 nan 8.190 nan 0.000 0.430 173 P HA 0.271 nan 4.420 nan 0.000 0.275 173 P C 0.585 177.911 177.300 0.044 0.000 1.228 173 P CA 0.362 63.494 63.100 0.054 0.000 0.786 173 P CB 1.710 33.426 31.700 0.027 0.000 0.927 174 A N 4.507 127.358 122.820 0.050 0.000 1.898 174 A HA -0.093 4.227 4.320 0.000 0.000 0.216 174 A C 1.281 178.887 177.584 0.036 0.000 1.181 174 A CA 1.260 53.313 52.037 0.028 0.000 0.620 174 A CB -0.320 18.690 19.000 0.017 0.000 0.819 174 A HN 0.590 nan 8.150 nan 0.000 0.442 175 R N -3.059 117.477 120.500 0.059 0.000 3.003 175 R HA 0.514 4.854 4.340 0.000 0.000 0.251 175 R C -0.360 175.976 176.300 0.060 0.000 1.265 175 R CA -0.373 55.768 56.100 0.068 0.000 1.026 175 R CB 0.877 31.237 30.300 0.100 0.000 1.307 175 R HN 0.226 nan 8.270 nan 0.000 0.475 176 G N -0.496 108.347 108.800 0.071 0.000 2.415 176 G HA2 0.437 4.397 3.960 0.000 0.000 0.317 176 G HA3 0.437 4.397 3.960 0.000 0.000 0.317 176 G C 0.676 175.623 174.900 0.078 0.000 1.152 176 G CA 0.258 45.403 45.100 0.075 0.000 0.956 176 G HN 0.753 nan 8.290 nan 0.000 0.458 177 G N 2.318 111.161 108.800 0.071 0.000 4.861 177 G HA2 -0.385 3.575 3.960 0.000 0.000 0.226 177 G HA3 -0.385 3.575 3.960 0.000 0.000 0.226 177 G C 1.153 176.087 174.900 0.057 0.000 1.350 177 G CA 0.822 45.963 45.100 0.068 0.000 1.018 177 G HN 1.691 nan 8.290 nan 0.000 0.712 178 L N -0.732 120.522 121.223 0.052 0.000 4.937 178 L HA -0.180 4.160 4.340 0.000 0.000 0.422 178 L C 1.845 178.741 176.870 0.043 0.000 1.059 178 L CA 1.448 56.312 54.840 0.041 0.000 1.111 178 L CB -1.651 40.431 42.059 0.038 0.000 2.033 178 L HN 2.594 nan 8.230 nan 0.000 0.708 179 G N -1.107 107.718 108.800 0.042 0.000 2.157 179 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 179 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 179 G C 0.179 175.102 174.900 0.039 0.000 0.979 179 G CA 0.456 45.579 45.100 0.038 0.000 0.650 179 G HN 0.414 nan 8.290 nan 0.000 0.529 180 E N 1.224 121.449 120.200 0.042 0.000 2.373 180 E HA 0.240 4.590 4.350 0.000 0.000 0.263 180 E C 0.296 176.918 176.600 0.036 0.000 1.073 180 E CA -0.377 56.046 56.400 0.038 0.000 0.894 180 E CB 0.733 30.457 29.700 0.040 0.000 1.008 180 E HN 0.401 nan 8.360 nan 0.000 0.420 181 D N 0.784 121.203 120.400 0.030 0.000 2.361 181 D HA -0.026 4.614 4.640 0.000 0.000 0.239 181 D C 1.515 177.832 176.300 0.029 0.000 1.200 181 D CA -0.121 53.896 54.000 0.027 0.000 0.915 181 D CB 1.327 42.140 40.800 0.021 0.000 1.170 181 D HN 0.044 nan 8.370 nan 0.000 0.444 182 V N 2.044 121.975 119.914 0.028 0.000 2.282 182 V HA -0.310 3.810 4.120 0.000 0.000 0.249 182 V C 2.404 178.512 176.094 0.024 0.000 1.057 182 V CA 2.368 64.687 62.300 0.031 0.000 1.032 182 V CB -0.700 31.140 31.823 0.028 0.000 0.645 182 V HN 0.659 nan 8.190 nan 0.000 0.447 183 K N 0.129 120.539 120.400 0.016 0.000 2.360 183 K HA -0.160 4.160 4.320 0.000 0.000 0.201 183 K C 1.378 177.989 176.600 0.019 0.000 1.046 183 K CA 1.847 58.140 56.287 0.009 0.000 0.945 183 K CB -0.260 32.242 32.500 0.004 0.000 0.750 183 K HN 0.411 nan 8.250 nan 0.000 0.464 184 N N 0.868 119.583 118.700 0.025 0.000 2.236 184 N HA 0.032 4.772 4.740 0.000 0.000 0.196 184 N C -0.434 175.099 175.510 0.037 0.000 1.114 184 N CA 0.110 53.178 53.050 0.030 0.000 0.859 184 N CB 0.521 39.025 38.487 0.029 0.000 0.982 184 N HN 0.359 nan 8.380 nan 0.000 0.493 185 Q N -0.024 119.799 119.800 0.039 0.000 2.327 185 Q HA 0.334 4.674 4.340 0.000 0.000 0.254 185 Q C 0.987 177.014 176.000 0.045 0.000 0.952 185 Q CA -0.273 55.557 55.803 0.046 0.000 0.884 185 Q CB 1.137 29.907 28.738 0.053 0.000 1.224 185 Q HN 0.125 nan 8.270 nan 0.000 0.422 186 A N 3.268 126.118 122.820 0.050 0.000 1.948 186 A HA -0.272 4.048 4.320 0.000 0.000 0.220 186 A C 1.536 179.140 177.584 0.034 0.000 1.177 186 A CA 1.818 53.885 52.037 0.049 0.000 0.636 186 A CB -0.357 18.680 19.000 0.060 0.000 0.815 186 A HN 0.750 nan 8.150 nan 0.000 0.449 187 N N -0.264 118.456 118.700 0.033 0.000 2.104 187 N HA -0.111 4.629 4.740 0.000 0.000 0.190 187 N C 1.748 177.264 175.510 0.011 0.000 1.024 187 N CA 1.988 55.052 53.050 0.024 0.000 0.853 187 N CB -0.789 37.728 38.487 0.050 0.000 1.008 187 N HN 0.533 nan 8.380 nan 0.000 0.424 188 T N 1.048 115.615 114.554 0.021 0.000 2.737 188 T HA -0.025 4.325 4.350 0.000 0.000 0.265 188 T C 1.958 176.651 174.700 -0.011 0.000 1.038 188 T CA 0.673 62.775 62.100 0.003 0.000 1.144 188 T CB -0.180 68.698 68.868 0.015 0.000 0.866 188 T HN 0.057 nan 8.240 nan 0.000 0.434 189 I N 0.960 121.536 120.570 0.009 0.000 2.226 189 I HA -0.127 4.043 4.170 0.000 0.000 0.245 189 I C 2.766 178.849 176.117 -0.056 0.000 1.100 189 I CA 0.587 61.895 61.300 0.014 0.000 1.374 189 I CB -0.748 37.268 38.000 0.026 0.000 1.057 189 I HN 0.373 nan 8.210 nan 0.000 0.413 190 C N 0.456 119.720 119.300 -0.060 0.000 2.413 190 C HA -0.212 4.248 4.460 0.000 0.000 0.277 190 C C 3.172 177.976 174.990 -0.309 0.000 1.228 190 C CA 1.223 60.182 59.018 -0.098 0.000 1.731 190 C CB -1.342 26.397 27.740 -0.002 0.000 2.042 190 C HN 0.569 nan 8.230 nan 0.000 0.468 191 A N -1.142 121.427 122.820 -0.418 0.000 1.902 191 A HA -0.238 4.082 4.320 0.000 0.000 0.217 191 A C 2.159 179.466 177.584 -0.461 0.000 1.181 191 A CA 2.010 53.541 52.037 -0.844 0.000 0.623 191 A CB -1.382 17.238 19.000 -0.632 0.000 0.818 191 A HN 0.908 nan 8.150 nan 0.000 0.443 192 H N -1.494 117.375 119.070 -0.335 0.000 2.321 192 H HA -0.092 4.465 4.556 0.000 0.000 0.300 192 H C 2.148 177.309 175.328 -0.280 0.000 1.087 192 H CA 1.622 57.528 56.048 -0.236 0.000 1.319 192 H CB -0.103 29.568 29.762 -0.151 0.000 1.379 192 H HN 0.486 nan 8.280 nan 0.000 0.501 193 M N 0.192 119.546 119.600 -0.409 0.000 2.132 193 M HA -0.125 4.355 4.480 0.000 0.000 0.263 193 M C 2.562 178.385 176.300 -0.794 0.000 1.065 193 M CA 1.541 56.472 55.300 -0.615 0.000 1.122 193 M CB -0.085 32.152 32.600 -0.604 0.000 1.365 193 M HN 0.402 nan 8.290 nan 0.000 0.411 194 A N 0.203 122.533 122.820 -0.817 0.000 1.902 194 A HA -0.205 4.115 4.320 0.000 0.000 0.217 194 A C 1.770 179.247 177.584 -0.178 0.000 1.181 194 A CA 2.003 53.714 52.037 -0.544 0.000 0.623 194 A CB -0.770 18.175 19.000 -0.091 0.000 0.818 194 A HN 0.644 nan 8.150 nan 0.000 0.443 195 E N -0.215 119.892 120.200 -0.154 0.000 2.051 195 E HA -0.174 4.176 4.350 0.000 0.000 0.192 195 E C 2.000 178.576 176.600 -0.040 0.000 0.991 195 E CA 1.257 57.638 56.400 -0.031 0.000 0.799 195 E CB -0.074 29.625 29.700 -0.002 0.000 0.748 195 E HN 0.309 nan 8.360 nan 0.000 0.449 196 K N 0.208 120.542 120.400 -0.110 0.000 2.147 196 K HA -0.044 4.276 4.320 0.000 0.000 0.205 196 K C 1.894 178.457 176.600 -0.062 0.000 1.049 196 K CA 1.046 57.275 56.287 -0.098 0.000 0.936 196 K CB -0.119 32.258 32.500 -0.205 0.000 0.722 196 K HN 0.096 nan 8.250 nan 0.000 0.446 197 A N 0.552 123.323 122.820 -0.082 0.000 2.208 197 A HA 0.031 4.351 4.320 0.000 0.000 0.209 197 A C 0.667 178.297 177.584 0.078 0.000 1.161 197 A CA 0.524 52.581 52.037 0.035 0.000 0.782 197 A CB -0.069 19.002 19.000 0.119 0.000 0.816 197 A HN 0.199 nan 8.150 nan 0.000 0.477 198 S N -1.301 114.431 115.700 0.053 0.000 3.682 198 S HA -0.131 4.339 4.470 0.000 0.000 0.354 198 S C 0.749 175.414 174.600 0.108 0.000 1.034 198 S CA 0.483 58.726 58.200 0.072 0.000 1.084 198 S CB -1.727 61.507 63.200 0.057 0.000 0.903 198 S HN 1.344 nan 8.310 nan 0.000 0.470 199 G N 0.463 109.365 108.800 0.170 0.000 2.795 199 G HA2 0.791 4.751 3.960 0.000 0.000 0.267 199 G HA3 0.791 4.751 3.960 0.000 0.000 0.267 199 G C -0.082 174.965 174.900 0.244 0.000 1.362 199 G CA 0.091 45.333 45.100 0.236 0.000 1.048 199 G HN 0.702 nan 8.290 nan 0.000 0.547 200 T N -2.747 111.960 114.554 0.256 0.000 2.940 200 T HA 0.729 5.079 4.350 0.000 0.000 0.288 200 T C -0.877 174.034 174.700 0.352 0.000 1.045 200 T CA -0.614 61.614 62.100 0.213 0.000 1.018 200 T CB 1.780 70.684 68.868 0.060 0.000 1.151 200 T HN 1.183 nan 8.240 nan 0.000 0.529 201 Y N -1.892 118.475 120.300 0.111 0.000 2.638 201 Y HA 0.855 5.405 4.550 0.000 0.000 0.335 201 Y C -1.197 174.733 175.900 0.051 0.000 1.155 201 Y CA -1.534 56.634 58.100 0.114 0.000 1.046 201 Y CB 1.346 39.879 38.460 0.122 0.000 1.303 201 Y HN 0.648 nan 8.280 nan 0.000 0.460 202 R N 1.909 122.482 120.500 0.121 0.000 2.744 202 R HA 0.686 5.026 4.340 0.000 0.000 0.279 202 R C -1.516 174.798 176.300 0.024 0.000 0.977 202 R CA -0.995 55.098 56.100 -0.012 0.000 0.906 202 R CB 2.618 32.896 30.300 -0.036 0.000 1.197 202 R HN 0.893 nan 8.270 nan 0.000 0.463 203 L N 1.866 122.985 121.223 -0.173 0.000 2.319 203 L HA 0.577 4.917 4.340 0.000 0.000 0.267 203 L C -0.172 176.344 176.870 -0.589 0.000 1.011 203 L CA -1.090 53.513 54.840 -0.395 0.000 0.818 203 L CB 1.659 43.331 42.059 -0.645 0.000 1.316 203 L HN 0.266 nan 8.230 nan 0.000 0.432 204 L N 1.863 122.821 121.223 -0.441 0.000 2.257 204 L HA 0.344 4.684 4.340 0.000 0.000 0.290 204 L C -1.150 175.550 176.870 -0.282 0.000 1.044 204 L CA -0.241 54.429 54.840 -0.282 0.000 0.810 204 L CB 0.735 42.738 42.059 -0.093 0.000 1.193 204 L HN 0.368 nan 8.230 nan 0.000 0.425 205 F N 4.241 124.221 119.950 0.050 0.000 2.300 205 F HA 0.322 4.849 4.527 0.000 0.000 0.364 205 F C -0.071 175.759 175.800 0.049 0.000 1.090 205 F CA -0.729 57.301 58.000 0.050 0.000 1.200 205 F CB 0.926 39.950 39.000 0.041 0.000 1.493 205 F HN -0.012 nan 8.300 nan 0.000 0.518 206 V N 3.554 123.604 119.914 0.225 0.000 2.327 206 V HA 0.346 4.466 4.120 0.000 0.000 0.272 206 V C -2.100 174.113 176.094 0.198 0.000 1.019 206 V CA -1.760 60.654 62.300 0.190 0.000 0.814 206 V CB 0.900 32.826 31.823 0.171 0.000 1.040 206 V HN 0.337 nan 8.190 nan 0.000 0.440 207 P HA 0.440 nan 4.420 nan 0.000 0.270 207 P C 0.645 178.034 177.300 0.149 0.000 1.223 207 P CA 0.706 63.889 63.100 0.138 0.000 0.785 207 P CB 0.588 32.352 31.700 0.106 0.000 0.923 208 G N 1.300 110.152 108.800 0.086 0.000 2.919 208 G HA2 -0.041 3.919 3.960 0.000 0.000 0.225 208 G HA3 -0.041 3.919 3.960 0.000 0.000 0.225 208 G C 0.207 175.134 174.900 0.045 0.000 1.117 208 G CA -0.104 45.033 45.100 0.063 0.000 1.033 208 G HN 0.405 nan 8.290 nan 0.000 0.532 209 Q N -3.809 116.006 119.800 0.023 0.000 2.404 209 Q HA -0.247 4.093 4.340 0.000 0.000 0.151 209 Q C 1.270 177.282 176.000 0.021 0.000 0.589 209 Q CA 2.056 57.867 55.803 0.014 0.000 1.298 209 Q CB -2.285 26.463 28.738 0.017 0.000 1.175 209 Q HN 1.824 nan 8.270 nan 0.000 1.025 210 L N -0.328 120.920 121.223 0.042 0.000 2.464 210 L HA 0.616 4.956 4.340 0.000 0.000 0.264 210 L C 0.722 177.624 176.870 0.053 0.000 1.199 210 L CA -0.467 54.406 54.840 0.055 0.000 0.818 210 L CB 0.244 42.352 42.059 0.080 0.000 1.102 210 L HN 0.002 nan 8.230 nan 0.000 0.473 211 S N 0.259 115.991 115.700 0.054 0.000 2.580 211 S HA -0.021 4.449 4.470 0.000 0.000 0.261 211 S C 1.071 175.720 174.600 0.081 0.000 1.366 211 S CA -0.237 57.992 58.200 0.048 0.000 0.996 211 S CB 0.229 63.456 63.200 0.045 0.000 0.902 211 S HN 0.791 nan 8.310 nan 0.000 0.566 212 Q N 0.866 120.702 119.800 0.060 0.000 2.002 212 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 212 Q C 2.473 178.558 176.000 0.141 0.000 0.988 212 Q CA 1.648 57.510 55.803 0.098 0.000 0.843 212 Q CB -0.880 27.890 28.738 0.053 0.000 0.908 212 Q HN 0.944 nan 8.270 nan 0.000 0.420 213 G N 0.536 109.387 108.800 0.085 0.000 2.529 213 G HA2 -0.345 3.615 3.960 0.000 0.000 0.219 213 G HA3 -0.345 3.615 3.960 0.000 0.000 0.219 213 G C 1.462 176.406 174.900 0.075 0.000 1.177 213 G CA 1.338 46.479 45.100 0.068 0.000 0.773 213 G HN 0.485 nan 8.290 nan 0.000 0.573 214 A N -0.238 122.632 122.820 0.083 0.000 1.902 214 A HA -0.043 4.277 4.320 0.000 0.000 0.217 214 A C 2.206 179.855 177.584 0.108 0.000 1.181 214 A CA 1.862 53.947 52.037 0.079 0.000 0.623 214 A CB -0.742 18.304 19.000 0.076 0.000 0.818 214 A HN 0.511 nan 8.150 nan 0.000 0.443 215 Y N 2.226 122.537 120.300 0.019 0.000 2.030 215 Y HA -0.321 4.229 4.550 0.000 0.000 0.274 215 Y C 2.968 178.880 175.900 0.019 0.000 1.153 215 Y CA 2.390 60.503 58.100 0.022 0.000 1.115 215 Y CB -0.758 37.714 38.460 0.020 0.000 0.969 215 Y HN 0.435 nan 8.280 nan 0.000 0.488 216 S N -0.979 114.713 115.700 -0.014 0.000 2.383 216 S HA -0.235 4.235 4.470 0.000 0.000 0.229 216 S C 2.131 176.667 174.600 -0.107 0.000 1.030 216 S CA 1.547 59.679 58.200 -0.113 0.000 1.002 216 S CB -1.032 62.175 63.200 0.010 0.000 0.829 216 S HN 0.471 nan 8.310 nan 0.000 0.467 217 S N 1.937 117.610 115.700 -0.046 0.000 2.356 217 S HA 0.055 4.525 4.470 0.000 0.000 0.223 217 S C 1.855 176.424 174.600 -0.052 0.000 1.032 217 S CA 1.212 59.392 58.200 -0.034 0.000 1.005 217 S CB -0.467 62.731 63.200 -0.004 0.000 0.867 217 S HN 0.408 nan 8.310 nan 0.000 0.449 218 I N 2.390 122.923 120.570 -0.061 0.000 2.208 218 I HA -0.176 3.994 4.170 0.000 0.000 0.245 218 I C 2.296 178.354 176.117 -0.098 0.000 1.097 218 I CA 1.426 62.693 61.300 -0.055 0.000 1.363 218 I CB -1.137 36.850 38.000 -0.021 0.000 1.051 218 I HN 0.411 nan 8.210 nan 0.000 0.413 219 I N -1.918 118.531 120.570 -0.202 0.000 2.928 219 I HA -0.091 4.079 4.170 0.000 0.000 0.266 219 I C 1.857 177.904 176.117 -0.117 0.000 1.234 219 I CA 1.104 62.284 61.300 -0.199 0.000 1.483 219 I CB -0.497 37.292 38.000 -0.351 0.000 1.097 219 I HN 0.122 nan 8.210 nan 0.000 0.455 220 E N 1.315 121.459 120.200 -0.094 0.000 2.442 220 E HA 0.016 4.367 4.350 0.000 0.000 0.195 220 E C 0.740 177.318 176.600 -0.037 0.000 1.030 220 E CA -0.109 56.257 56.400 -0.057 0.000 0.869 220 E CB 0.210 29.881 29.700 -0.047 0.000 0.857 220 E HN 0.429 nan 8.360 nan 0.000 0.505 221 E N 1.341 121.521 120.200 -0.033 0.000 2.384 221 E HA -0.022 4.328 4.350 0.000 0.000 0.266 221 E C -1.897 174.698 176.600 -0.010 0.000 1.012 221 E CA -1.803 54.588 56.400 -0.015 0.000 0.901 221 E CB 1.076 30.773 29.700 -0.005 0.000 0.967 221 E HN -0.121 nan 8.360 nan 0.000 0.435 222 P HA -0.224 nan 4.420 nan 0.000 0.216 222 P C 1.449 178.748 177.300 -0.000 0.000 1.157 222 P CA 2.285 65.382 63.100 -0.004 0.000 0.880 222 P CB 0.041 31.739 31.700 -0.002 0.000 0.791 223 S N -1.396 114.311 115.700 0.011 0.000 2.382 223 S HA -0.120 4.350 4.470 0.000 0.000 0.228 223 S C 1.976 176.585 174.600 0.015 0.000 1.027 223 S CA 1.543 59.755 58.200 0.020 0.000 0.991 223 S CB -1.632 61.594 63.200 0.044 0.000 0.823 223 S HN -0.042 nan 8.310 nan 0.000 0.469 224 V N 2.293 122.215 119.914 0.014 0.000 2.323 224 V HA -0.108 4.012 4.120 0.000 0.000 0.244 224 V C 2.719 178.802 176.094 -0.017 0.000 1.041 224 V CA 1.979 64.279 62.300 -0.000 0.000 1.025 224 V CB -0.740 31.081 31.823 -0.003 0.000 0.656 224 V HN 0.480 nan 8.190 nan 0.000 0.451 225 K N -0.075 120.314 120.400 -0.019 0.000 2.113 225 K HA -0.276 4.044 4.320 0.000 0.000 0.208 225 K C 2.215 178.804 176.600 -0.018 0.000 1.047 225 K CA 1.914 58.188 56.287 -0.021 0.000 0.928 225 K CB -0.216 32.272 32.500 -0.020 0.000 0.716 225 K HN 0.553 nan 8.250 nan 0.000 0.446 226 E N 0.678 120.869 120.200 -0.015 0.000 2.058 226 E HA -0.200 4.150 4.350 0.000 0.000 0.194 226 E C 1.888 178.476 176.600 -0.021 0.000 0.997 226 E CA 1.420 57.811 56.400 -0.016 0.000 0.801 226 E CB 0.152 29.843 29.700 -0.013 0.000 0.746 226 E HN 0.058 nan 8.360 nan 0.000 0.450 227 V N 1.229 121.129 119.914 -0.024 0.000 2.358 227 V HA -0.251 3.869 4.120 0.000 0.000 0.246 227 V C 2.454 178.533 176.094 -0.025 0.000 1.047 227 V CA 1.380 63.661 62.300 -0.031 0.000 1.035 227 V CB -0.472 31.321 31.823 -0.050 0.000 0.658 227 V HN 0.329 nan 8.190 nan 0.000 0.452 228 L N 0.338 121.547 121.223 -0.023 0.000 2.042 228 L HA -0.208 4.132 4.340 0.000 0.000 0.210 228 L C 2.501 179.362 176.870 -0.016 0.000 1.076 228 L CA 1.639 56.469 54.840 -0.017 0.000 0.749 228 L CB -0.803 41.245 42.059 -0.018 0.000 0.893 228 L HN 0.387 nan 8.230 nan 0.000 0.432 229 N N -0.621 118.069 118.700 -0.018 0.000 2.166 229 N HA -0.138 4.602 4.740 0.000 0.000 0.186 229 N C 1.834 177.333 175.510 -0.020 0.000 1.019 229 N CA 1.735 54.775 53.050 -0.017 0.000 0.856 229 N CB -0.554 37.923 38.487 -0.017 0.000 0.993 229 N HN 0.280 nan 8.380 nan 0.000 0.426 230 T N 1.708 116.249 114.554 -0.022 0.000 2.674 230 T HA -0.008 4.342 4.350 0.000 0.000 0.265 230 T C 2.097 176.782 174.700 -0.025 0.000 1.039 230 T CA 0.805 62.889 62.100 -0.025 0.000 1.150 230 T CB -0.265 68.588 68.868 -0.025 0.000 0.864 230 T HN 0.176 nan 8.240 nan 0.000 0.427 231 I N 0.865 121.424 120.570 -0.019 0.000 2.208 231 I HA -0.191 3.979 4.170 0.000 0.000 0.245 231 I C 2.537 178.641 176.117 -0.022 0.000 1.097 231 I CA 1.186 62.475 61.300 -0.018 0.000 1.363 231 I CB -0.304 37.689 38.000 -0.011 0.000 1.051 231 I HN 0.114 nan 8.210 nan 0.000 0.413 232 K N 0.947 121.336 120.400 -0.019 0.000 2.209 232 K HA -0.082 4.238 4.320 0.000 0.000 0.204 232 K C 1.611 178.197 176.600 -0.022 0.000 1.048 232 K CA 1.273 57.549 56.287 -0.019 0.000 0.940 232 K CB -0.096 32.395 32.500 -0.014 0.000 0.729 232 K HN 0.131 nan 8.250 nan 0.000 0.451 233 S N 0.384 116.070 115.700 -0.024 0.000 2.597 233 S HA 0.340 4.810 4.470 0.000 0.000 0.224 233 S C -0.050 174.531 174.600 -0.031 0.000 0.955 233 S CA -0.020 58.165 58.200 -0.026 0.000 0.933 233 S CB 0.232 63.415 63.200 -0.028 0.000 0.788 233 S HN 0.421 nan 8.310 nan 0.000 0.488 234 A N 2.013 124.814 122.820 -0.032 0.000 2.565 234 A HA 0.244 4.564 4.320 0.000 0.000 0.237 234 A C 1.314 178.882 177.584 -0.026 0.000 1.053 234 A CA 0.211 52.227 52.037 -0.034 0.000 0.755 234 A CB 0.131 19.114 19.000 -0.029 0.000 0.980 234 A HN 0.473 nan 8.150 nan 0.000 0.506 235 S N 1.831 117.515 115.700 -0.027 0.000 2.517 235 S HA 0.333 4.803 4.470 0.000 0.000 0.214 235 S C 0.405 175.016 174.600 0.018 0.000 0.991 235 S CA 0.517 58.712 58.200 -0.007 0.000 0.906 235 S CB -0.142 63.051 63.200 -0.010 0.000 0.789 235 S HN 0.867 nan 8.310 nan 0.000 0.513 236 M N 0.989 120.602 119.600 0.020 0.000 2.470 236 M HA 0.635 5.115 4.480 0.000 0.000 0.285 236 M C -2.583 173.747 176.300 0.049 0.000 1.213 236 M CA -1.059 54.273 55.300 0.054 0.000 0.901 236 M CB 2.212 34.878 32.600 0.110 0.000 1.718 236 M HN 0.200 nan 8.290 nan 0.000 0.469 237 L N 4.822 126.085 121.223 0.067 0.000 2.385 237 L HA 0.800 5.140 4.340 0.000 0.000 0.273 237 L C -1.923 175.027 176.870 0.134 0.000 0.990 237 L CA -0.443 54.446 54.840 0.081 0.000 0.821 237 L CB 2.213 44.297 42.059 0.041 0.000 1.279 237 L HN 0.535 nan 8.230 nan 0.000 0.412 238 V N 5.115 125.116 119.914 0.146 0.000 2.444 238 V HA 0.603 4.723 4.120 0.000 0.000 0.294 238 V C -0.856 175.342 176.094 0.172 0.000 1.022 238 V CA -0.440 61.936 62.300 0.127 0.000 0.850 238 V CB 1.209 33.101 31.823 0.115 0.000 0.992 238 V HN 1.033 nan 8.190 nan 0.000 0.426 239 H N 1.946 121.066 119.070 0.084 0.000 2.961 239 H HA 0.865 5.421 4.556 0.000 0.000 0.371 239 H C -0.069 175.291 175.328 0.054 0.000 1.190 239 H CA -0.318 55.789 56.048 0.099 0.000 1.138 239 H CB 1.829 31.707 29.762 0.194 0.000 1.816 239 H HN 0.711 nan 8.280 nan 0.000 0.551 240 G N 0.712 109.599 108.800 0.145 0.000 2.522 240 G HA2 0.563 4.523 3.960 0.000 0.000 0.304 240 G HA3 0.563 4.523 3.960 0.000 0.000 0.304 240 G C -0.850 174.077 174.900 0.044 0.000 1.210 240 G CA -0.969 44.149 45.100 0.030 0.000 0.960 240 G HN 0.667 nan 8.290 nan 0.000 0.497 241 I N -0.350 120.186 120.570 -0.057 0.000 2.619 241 I HA 0.592 4.762 4.170 0.000 0.000 0.292 241 I C 0.356 176.425 176.117 -0.080 0.000 1.100 241 I CA -0.674 60.545 61.300 -0.136 0.000 1.043 241 I CB 2.629 40.513 38.000 -0.193 0.000 1.239 241 I HN 0.702 nan 8.210 nan 0.000 0.420 242 G N 3.251 112.000 108.800 -0.084 0.000 2.605 242 G HA2 0.542 4.502 3.960 0.000 0.000 0.296 242 G HA3 0.542 4.502 3.960 0.000 0.000 0.296 242 G C -1.239 173.660 174.900 -0.003 0.000 1.304 242 G CA -0.563 44.518 45.100 -0.032 0.000 0.941 242 G HN 0.557 nan 8.290 nan 0.000 0.475 243 E N 0.153 120.368 120.200 0.024 0.000 2.384 243 E HA 0.290 4.640 4.350 0.000 0.000 0.266 243 E C 1.295 177.952 176.600 0.094 0.000 1.012 243 E CA 0.193 56.624 56.400 0.053 0.000 0.901 243 E CB 1.669 31.395 29.700 0.043 0.000 0.967 243 E HN 0.493 nan 8.360 nan 0.000 0.435 244 A N 4.457 127.363 122.820 0.142 0.000 1.865 244 A HA -0.263 4.057 4.320 0.000 0.000 0.217 244 A C 2.036 179.738 177.584 0.198 0.000 1.191 244 A CA 1.895 54.090 52.037 0.263 0.000 0.623 244 A CB -0.292 18.865 19.000 0.262 0.000 0.826 244 A HN 0.667 nan 8.150 nan 0.000 0.444 245 K N -1.189 119.267 120.400 0.094 0.000 2.032 245 K HA -0.143 4.177 4.320 0.000 0.000 0.209 245 K C 2.135 178.766 176.600 0.051 0.000 1.048 245 K CA 1.928 58.240 56.287 0.042 0.000 0.927 245 K CB -0.397 32.116 32.500 0.021 0.000 0.712 245 K HN 0.466 nan 8.250 nan 0.000 0.441 246 T N 1.323 115.911 114.554 0.057 0.000 2.684 246 T HA -0.168 4.182 4.350 0.000 0.000 0.267 246 T C 1.782 176.520 174.700 0.064 0.000 1.036 246 T CA 1.500 63.629 62.100 0.047 0.000 1.148 246 T CB -0.072 68.818 68.868 0.037 0.000 0.863 246 T HN 0.169 nan 8.240 nan 0.000 0.436 247 M N 0.989 120.651 119.600 0.103 0.000 2.132 247 M HA 0.092 4.572 4.480 0.000 0.000 0.263 247 M C 2.817 179.220 176.300 0.172 0.000 1.065 247 M CA 1.274 56.651 55.300 0.128 0.000 1.122 247 M CB -1.565 31.115 32.600 0.132 0.000 1.365 247 M HN 0.310 nan 8.290 nan 0.000 0.411 248 A N -0.218 122.721 122.820 0.198 0.000 1.902 248 A HA -0.197 4.123 4.320 0.000 0.000 0.217 248 A C 2.127 179.728 177.584 0.029 0.000 1.181 248 A CA 1.527 53.614 52.037 0.082 0.000 0.623 248 A CB -0.649 18.293 19.000 -0.097 0.000 0.818 248 A HN 0.617 nan 8.150 nan 0.000 0.443 249 Q N -1.213 118.602 119.800 0.025 0.000 2.083 249 Q HA -0.109 4.231 4.340 0.000 0.000 0.198 249 Q C 2.351 178.363 176.000 0.020 0.000 0.969 249 Q CA 1.296 57.105 55.803 0.010 0.000 0.838 249 Q CB -0.156 28.585 28.738 0.006 0.000 0.900 249 Q HN 0.686 nan 8.270 nan 0.000 0.436 250 R N 0.803 121.323 120.500 0.033 0.000 2.096 250 R HA -0.067 4.273 4.340 0.000 0.000 0.235 250 R C 0.488 176.808 176.300 0.033 0.000 1.127 250 R CA 0.732 56.850 56.100 0.031 0.000 0.968 250 R CB 0.252 30.573 30.300 0.034 0.000 0.861 250 R HN 0.061 nan 8.270 nan 0.000 0.440 251 R N -0.013 120.514 120.500 0.045 0.000 2.531 251 R HA 0.086 4.426 4.340 0.000 0.000 0.260 251 R C 0.136 176.453 176.300 0.028 0.000 1.144 251 R CA -0.562 55.565 56.100 0.045 0.000 1.171 251 R CB 0.208 30.552 30.300 0.073 0.000 1.199 251 R HN -0.029 nan 8.270 nan 0.000 0.594 252 N N 0.693 119.407 118.700 0.023 0.000 3.259 252 N HA 0.011 4.751 4.740 0.000 0.000 0.308 252 N C -1.157 174.353 175.510 -0.001 0.000 1.334 252 N CA 0.041 53.097 53.050 0.009 0.000 1.202 252 N CB -0.050 38.443 38.487 0.009 0.000 1.485 252 N HN 0.396 nan 8.380 nan 0.000 0.549 253 T N 2.333 116.883 114.554 -0.008 0.000 2.799 253 T HA 0.198 4.548 4.350 0.000 0.000 0.296 253 T C -2.249 172.420 174.700 -0.053 0.000 0.947 253 T CA -0.807 61.274 62.100 -0.032 0.000 1.141 253 T CB 0.795 69.626 68.868 -0.061 0.000 0.891 253 T HN 0.272 nan 8.240 nan 0.000 0.533 254 P HA 0.103 nan 4.420 nan 0.000 0.266 254 P C 0.950 178.200 177.300 -0.084 0.000 1.193 254 P CA -0.167 62.897 63.100 -0.059 0.000 0.770 254 P CB 0.509 32.178 31.700 -0.053 0.000 0.836 255 L N 2.024 123.205 121.223 -0.069 0.000 2.042 255 L HA -0.234 4.106 4.340 0.000 0.000 0.210 255 L C 2.360 179.172 176.870 -0.096 0.000 1.076 255 L CA 1.732 56.526 54.840 -0.076 0.000 0.749 255 L CB -0.740 41.286 42.059 -0.056 0.000 0.893 255 L HN 0.552 nan 8.230 nan 0.000 0.432 256 E N -0.421 119.727 120.200 -0.088 0.000 2.160 256 E HA -0.254 4.096 4.350 0.000 0.000 0.195 256 E C 1.213 177.718 176.600 -0.158 0.000 0.991 256 E CA 1.545 57.886 56.400 -0.098 0.000 0.810 256 E CB -0.276 29.382 29.700 -0.069 0.000 0.742 256 E HN 0.474 nan 8.360 nan 0.000 0.466 257 D N 0.946 121.225 120.400 -0.202 0.000 2.194 257 D HA -0.003 4.637 4.640 0.000 0.000 0.204 257 D C 2.176 178.226 176.300 -0.417 0.000 0.964 257 D CA 0.541 54.311 54.000 -0.383 0.000 0.846 257 D CB -0.078 40.499 40.800 -0.371 0.000 0.962 257 D HN 0.217 nan 8.370 nan 0.000 0.490 258 L N 0.833 121.892 121.223 -0.273 0.000 2.046 258 L HA -0.164 4.176 4.340 0.000 0.000 0.208 258 L C 2.499 179.245 176.870 -0.208 0.000 1.077 258 L CA 1.165 55.863 54.840 -0.237 0.000 0.747 258 L CB -0.305 41.662 42.059 -0.153 0.000 0.896 258 L HN -0.027 nan 8.230 nan 0.000 0.432 259 K N 0.709 121.008 120.400 -0.168 0.000 2.063 259 K HA -0.274 4.046 4.320 0.000 0.000 0.208 259 K C 2.252 178.760 176.600 -0.154 0.000 1.048 259 K CA 1.787 57.995 56.287 -0.133 0.000 0.928 259 K CB -0.035 32.404 32.500 -0.101 0.000 0.713 259 K HN 0.143 nan 8.250 nan 0.000 0.442 260 K N 0.737 121.011 120.400 -0.210 0.000 2.057 260 K HA -0.109 4.211 4.320 0.000 0.000 0.206 260 K C 2.081 178.546 176.600 -0.225 0.000 1.050 260 K CA 1.300 57.462 56.287 -0.209 0.000 0.935 260 K CB -0.100 32.243 32.500 -0.261 0.000 0.715 260 K HN 0.156 nan 8.250 nan 0.000 0.439 261 I N 1.420 121.789 120.570 -0.335 0.000 2.226 261 I HA -0.275 3.895 4.170 0.000 0.000 0.245 261 I C 2.191 178.212 176.117 -0.161 0.000 1.100 261 I CA 1.596 62.715 61.300 -0.302 0.000 1.374 261 I CB -0.370 37.337 38.000 -0.488 0.000 1.057 261 I HN 0.319 nan 8.210 nan 0.000 0.413 262 D N 0.969 121.283 120.400 -0.144 0.000 2.084 262 D HA -0.212 4.428 4.640 0.000 0.000 0.196 262 D C 1.759 178.023 176.300 -0.061 0.000 0.985 262 D CA 1.473 55.422 54.000 -0.086 0.000 0.826 262 D CB -0.057 40.695 40.800 -0.081 0.000 0.978 262 D HN 0.160 nan 8.370 nan 0.000 0.456 263 D N -0.317 120.042 120.400 -0.069 0.000 2.178 263 D HA -0.093 4.547 4.640 0.000 0.000 0.201 263 D C 1.192 177.474 176.300 -0.031 0.000 0.980 263 D CA 0.692 54.664 54.000 -0.046 0.000 0.842 263 D CB -0.278 40.491 40.800 -0.051 0.000 0.948 263 D HN 0.291 nan 8.370 nan 0.000 0.472 264 N N 1.030 119.709 118.700 -0.035 0.000 2.322 264 N HA -0.051 4.689 4.740 0.000 0.000 0.194 264 N C -0.618 174.897 175.510 0.009 0.000 1.126 264 N CA 0.178 53.223 53.050 -0.009 0.000 0.845 264 N CB 0.521 39.005 38.487 -0.006 0.000 0.976 264 N HN 0.044 nan 8.380 nan 0.000 0.475 265 D N 0.439 120.839 120.400 0.001 0.000 2.689 265 D HA -0.175 4.465 4.640 0.000 0.000 0.237 265 D C 0.048 176.375 176.300 0.046 0.000 1.148 265 D CA 0.505 54.516 54.000 0.018 0.000 0.656 265 D CB -1.403 39.411 40.800 0.023 0.000 1.050 265 D HN 0.309 nan 8.370 nan 0.000 0.426 266 A N -0.213 122.635 122.820 0.048 0.000 2.511 266 A HA 0.327 4.647 4.320 0.000 0.000 0.242 266 A C 1.431 179.083 177.584 0.114 0.000 1.069 266 A CA 0.010 52.112 52.037 0.108 0.000 0.763 266 A CB 0.835 19.906 19.000 0.119 0.000 1.001 266 A HN 0.157 nan 8.150 nan 0.000 0.498 267 V N 1.558 121.561 119.914 0.149 0.000 3.359 267 V HA 0.134 4.254 4.120 0.000 0.000 0.245 267 V C 1.058 177.234 176.094 0.136 0.000 1.247 267 V CA 1.615 63.987 62.300 0.119 0.000 1.145 267 V CB 0.069 31.953 31.823 0.101 0.000 0.906 267 V HN 1.122 nan 8.190 nan 0.000 0.464 268 T N -2.016 112.655 114.554 0.195 0.000 2.883 268 T HA 0.699 5.049 4.350 0.000 0.000 0.296 268 T C -1.317 173.511 174.700 0.214 0.000 1.117 268 T CA -0.545 61.654 62.100 0.164 0.000 1.006 268 T CB 3.309 72.251 68.868 0.124 0.000 1.191 268 T HN 0.082 nan 8.240 nan 0.000 0.508 269 E N 0.159 120.383 120.200 0.040 0.000 2.331 269 E HA 0.642 4.992 4.350 0.000 0.000 0.275 269 E C -1.927 174.521 176.600 -0.254 0.000 0.895 269 E CA -0.892 55.410 56.400 -0.163 0.000 0.753 269 E CB 2.141 31.582 29.700 -0.431 0.000 1.216 269 E HN 1.211 nan 8.360 nan 0.000 0.434 270 A N 2.844 125.443 122.820 -0.369 0.000 2.517 270 A HA 0.533 4.853 4.320 0.000 0.000 0.297 270 A C -0.616 176.413 177.584 -0.926 0.000 1.050 270 A CA -0.313 51.316 52.037 -0.679 0.000 0.694 270 A CB -0.050 18.247 19.000 -1.172 0.000 1.277 270 A HN 1.086 nan 8.150 nan 0.000 0.400 271 F N 0.212 120.130 119.950 -0.053 0.000 2.978 271 F HA -0.121 4.406 4.527 0.000 0.000 0.248 271 F C 1.189 177.027 175.800 0.064 0.000 0.994 271 F CA 0.753 58.756 58.000 0.006 0.000 0.849 271 F CB -1.654 37.336 39.000 -0.016 0.000 0.737 271 F HN 2.365 nan 8.300 nan 0.000 0.800 272 G N -1.697 107.055 108.800 -0.079 0.000 2.157 272 G HA2 -0.303 3.657 3.960 0.000 0.000 0.248 272 G HA3 -0.303 3.657 3.960 0.000 0.000 0.248 272 G C -0.260 174.408 174.900 -0.387 0.000 0.979 272 G CA 0.017 45.009 45.100 -0.180 0.000 0.650 272 G HN 0.868 nan 8.290 nan 0.000 0.529 273 Y N -0.643 119.376 120.300 -0.469 0.000 2.393 273 Y HA 0.671 5.221 4.550 0.000 0.000 0.341 273 Y C 0.093 175.523 175.900 -0.783 0.000 0.988 273 Y CA -1.141 56.611 58.100 -0.580 0.000 1.078 273 Y CB 1.418 39.464 38.460 -0.690 0.000 1.203 273 Y HN 0.134 nan 8.280 nan 0.000 0.453 274 Y N 2.959 123.050 120.300 -0.348 0.000 2.341 274 Y HA 0.538 5.088 4.550 0.000 0.000 0.337 274 Y C -0.901 174.807 175.900 -0.320 0.000 1.014 274 Y CA -0.968 57.022 58.100 -0.182 0.000 1.111 274 Y CB 0.994 39.437 38.460 -0.028 0.000 1.194 274 Y HN 0.395 nan 8.280 nan 0.000 0.462 275 F N 1.928 121.977 119.950 0.165 0.000 2.561 275 F HA 0.412 4.939 4.527 0.000 0.000 0.321 275 F C 0.112 175.968 175.800 0.092 0.000 1.065 275 F CA -1.300 56.765 58.000 0.109 0.000 0.934 275 F CB 1.288 40.327 39.000 0.065 0.000 1.215 275 F HN 0.531 nan 8.300 nan 0.000 0.471 276 N N 1.026 119.881 118.700 0.258 0.000 2.374 276 N HA 0.348 5.088 4.740 0.000 0.000 0.284 276 N C 0.736 176.327 175.510 0.134 0.000 1.280 276 N CA -0.121 53.024 53.050 0.159 0.000 0.963 276 N CB -0.050 38.501 38.487 0.108 0.000 1.141 276 N HN 0.647 nan 8.380 nan 0.000 0.565 277 A N -1.335 121.538 122.820 0.087 0.000 2.125 277 A HA -0.103 4.217 4.320 0.000 0.000 0.219 277 A C 0.799 178.411 177.584 0.047 0.000 1.156 277 A CA 1.256 53.330 52.037 0.062 0.000 0.671 277 A CB -0.561 18.468 19.000 0.047 0.000 0.794 277 A HN 0.683 nan 8.150 nan 0.000 0.459 278 D N -1.156 119.276 120.400 0.052 0.000 2.340 278 D HA 0.262 4.902 4.640 0.000 0.000 0.217 278 D C 1.248 177.561 176.300 0.023 0.000 1.081 278 D CA 0.848 54.868 54.000 0.033 0.000 0.842 278 D CB 0.115 40.937 40.800 0.037 0.000 0.934 278 D HN 0.523 nan 8.370 nan 0.000 0.511 279 G N 1.798 110.619 108.800 0.036 0.000 2.153 279 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 279 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 279 G C 0.034 175.043 174.900 0.182 0.000 0.994 279 G CA 0.018 45.111 45.100 -0.011 0.000 0.698 279 G HN 0.360 nan 8.290 nan 0.000 0.521 280 E N -0.260 120.069 120.200 0.215 0.000 2.283 280 E HA 0.446 4.796 4.350 0.000 0.000 0.278 280 E C 0.637 177.385 176.600 0.247 0.000 1.027 280 E CA -0.831 55.698 56.400 0.216 0.000 0.843 280 E CB 1.885 31.655 29.700 0.115 0.000 1.062 280 E HN 0.098 nan 8.360 nan 0.000 0.401 281 V N 3.760 123.760 119.914 0.144 0.000 2.540 281 V HA -0.070 4.050 4.120 0.000 0.000 0.297 281 V C 1.162 177.255 176.094 -0.002 0.000 1.024 281 V CA 0.417 62.658 62.300 -0.098 0.000 1.105 281 V CB 0.709 32.499 31.823 -0.056 0.000 0.938 281 V HN 0.695 nan 8.190 nan 0.000 0.482 282 V N 1.423 121.335 119.914 -0.005 0.000 3.635 282 V HA 0.429 4.549 4.120 0.000 0.000 0.266 282 V C 0.304 176.453 176.094 0.093 0.000 1.316 282 V CA 0.541 62.871 62.300 0.051 0.000 1.060 282 V CB -0.240 31.620 31.823 0.062 0.000 0.820 282 V HN 0.922 nan 8.190 nan 0.000 0.447 283 H N 0.640 119.683 119.070 -0.044 0.000 3.079 283 H HA 0.667 5.223 4.556 0.000 0.000 0.356 283 H C -1.263 174.018 175.328 -0.079 0.000 1.221 283 H CA -0.605 55.402 56.048 -0.068 0.000 1.185 283 H CB 1.968 31.656 29.762 -0.123 0.000 1.882 283 H HN 0.274 nan 8.280 nan 0.000 0.543 284 K N 4.429 124.296 120.400 -0.887 0.000 2.443 284 K HA 0.480 4.801 4.320 0.000 0.000 0.252 284 K C -1.286 174.709 176.600 -1.009 0.000 0.933 284 K CA -0.889 54.887 56.287 -0.852 0.000 0.792 284 K CB 1.776 33.850 32.500 -0.709 0.000 1.185 284 K HN 0.393 nan 8.250 nan 0.000 0.425 285 V N 4.875 124.417 119.914 -0.620 0.000 2.529 285 V HA 0.038 4.158 4.120 0.000 0.000 0.292 285 V C 0.123 176.012 176.094 -0.342 0.000 1.028 285 V CA -0.195 61.867 62.300 -0.398 0.000 1.074 285 V CB 0.191 31.932 31.823 -0.137 0.000 0.958 285 V HN 0.680 nan 8.190 nan 0.000 0.481 286 H N 3.286 122.256 119.070 -0.167 0.000 2.864 286 H HA 0.511 5.067 4.556 0.000 0.000 0.281 286 H C 0.266 175.566 175.328 -0.048 0.000 1.093 286 H CA 0.130 56.110 56.048 -0.114 0.000 1.453 286 H CB 1.051 30.758 29.762 -0.091 0.000 1.462 286 H HN 0.670 nan 8.280 nan 0.000 0.480 287 S N 2.543 118.311 115.700 0.112 0.000 2.535 287 S HA 0.364 4.834 4.470 0.000 0.000 0.272 287 S C -0.257 174.419 174.600 0.126 0.000 1.149 287 S CA -0.817 57.455 58.200 0.121 0.000 0.888 287 S CB 0.837 64.081 63.200 0.074 0.000 1.110 287 S HN 0.432 nan 8.310 nan 0.000 0.463 288 V N 2.639 122.640 119.914 0.146 0.000 3.237 288 V HA 0.931 5.051 4.120 0.000 0.000 0.305 288 V C 1.150 177.285 176.094 0.069 0.000 1.096 288 V CA 0.895 63.251 62.300 0.093 0.000 1.130 288 V CB -0.006 31.850 31.823 0.054 0.000 1.048 288 V HN 2.047 nan 8.190 nan 0.000 0.484 289 G N 1.775 110.603 108.800 0.047 0.000 2.416 289 G HA2 -0.143 3.817 3.960 0.000 0.000 0.203 289 G HA3 -0.143 3.817 3.960 0.000 0.000 0.203 289 G C -0.267 174.658 174.900 0.042 0.000 1.227 289 G CA -0.223 44.898 45.100 0.036 0.000 1.041 289 G HN 1.352 nan 8.290 nan 0.000 0.546 290 M N 1.345 120.962 119.600 0.028 0.000 2.260 290 M HA 0.228 4.708 4.480 0.000 0.000 0.348 290 M C 0.224 176.572 176.300 0.079 0.000 1.342 290 M CA 0.453 55.757 55.300 0.006 0.000 1.040 290 M CB 0.191 32.749 32.600 -0.069 0.000 1.810 290 M HN 0.574 nan 8.290 nan 0.000 0.453 291 Q N 3.315 123.163 119.800 0.080 0.000 2.306 291 Q HA 0.214 4.554 4.340 0.000 0.000 0.269 291 Q C 0.414 176.448 176.000 0.056 0.000 1.053 291 Q CA -0.649 55.273 55.803 0.198 0.000 0.879 291 Q CB 1.255 30.107 28.738 0.191 0.000 1.344 291 Q HN 0.845 nan 8.270 nan 0.000 0.464 292 L N 1.423 122.633 121.223 -0.021 0.000 2.042 292 L HA -0.210 4.130 4.340 0.000 0.000 0.210 292 L C 1.205 178.028 176.870 -0.079 0.000 1.076 292 L CA 2.156 56.873 54.840 -0.205 0.000 0.749 292 L CB -0.371 41.368 42.059 -0.534 0.000 0.893 292 L HN 0.562 nan 8.230 nan 0.000 0.432 293 D N -0.298 120.088 120.400 -0.024 0.000 2.263 293 D HA -0.163 4.477 4.640 0.000 0.000 0.208 293 D C 1.571 177.859 176.300 -0.020 0.000 0.971 293 D CA 1.180 55.175 54.000 -0.008 0.000 0.867 293 D CB -0.162 40.648 40.800 0.017 0.000 0.929 293 D HN 0.489 nan 8.370 nan 0.000 0.492 294 D N 0.307 120.687 120.400 -0.034 0.000 2.277 294 D HA -0.042 4.598 4.640 0.000 0.000 0.208 294 D C 2.307 178.567 176.300 -0.067 0.000 0.962 294 D CA 0.072 54.047 54.000 -0.043 0.000 0.865 294 D CB -0.074 40.700 40.800 -0.044 0.000 0.939 294 D HN 0.432 nan 8.370 nan 0.000 0.510 295 I N -0.533 119.976 120.570 -0.102 0.000 2.361 295 I HA -0.227 3.943 4.170 0.000 0.000 0.251 295 I C 1.115 177.208 176.117 -0.041 0.000 1.133 295 I CA 1.459 62.695 61.300 -0.107 0.000 1.413 295 I CB -0.256 37.646 38.000 -0.164 0.000 1.073 295 I HN -0.307 nan 8.210 nan 0.000 0.424 296 D N 2.334 122.719 120.400 -0.025 0.000 2.182 296 D HA -0.134 4.506 4.640 0.000 0.000 0.201 296 D C 2.213 178.509 176.300 -0.007 0.000 0.986 296 D CA 1.701 55.697 54.000 -0.008 0.000 0.847 296 D CB -0.171 40.626 40.800 -0.005 0.000 0.942 296 D HN 0.590 nan 8.370 nan 0.000 0.467 297 A N 0.008 122.820 122.820 -0.014 0.000 2.208 297 A HA 0.119 4.439 4.320 0.000 0.000 0.209 297 A C 0.886 178.464 177.584 -0.010 0.000 1.161 297 A CA -0.026 52.004 52.037 -0.011 0.000 0.782 297 A CB -0.291 18.701 19.000 -0.013 0.000 0.816 297 A HN 0.159 nan 8.150 nan 0.000 0.477 298 I N 0.620 121.183 120.570 -0.012 0.000 2.337 298 I HA 0.147 4.317 4.170 0.000 0.000 0.291 298 I C -1.578 174.545 176.117 0.009 0.000 1.046 298 I CA -1.841 59.455 61.300 -0.007 0.000 1.324 298 I CB 1.558 39.549 38.000 -0.016 0.000 1.409 298 I HN 0.033 nan 8.210 nan 0.000 0.494 299 P HA -0.132 nan 4.420 nan 0.000 0.216 299 P C -0.299 177.016 177.300 0.024 0.000 1.153 299 P CA 1.501 64.611 63.100 0.016 0.000 0.858 299 P CB 0.207 31.917 31.700 0.016 0.000 0.789 300 D N -0.473 119.947 120.400 0.032 0.000 2.542 300 D HA 0.327 4.967 4.640 0.000 0.000 0.252 300 D C -0.306 176.027 176.300 0.056 0.000 1.222 300 D CA -0.252 53.770 54.000 0.038 0.000 0.895 300 D CB 1.608 42.428 40.800 0.032 0.000 1.207 300 D HN 0.033 nan 8.370 nan 0.000 0.558 301 I N 2.834 123.449 120.570 0.075 0.000 2.378 301 I HA 0.420 4.590 4.170 0.000 0.000 0.291 301 I C -0.091 176.094 176.117 0.114 0.000 0.992 301 I CA -0.672 60.702 61.300 0.123 0.000 1.154 301 I CB 1.838 39.945 38.000 0.178 0.000 1.315 301 I HN 0.129 nan 8.210 nan 0.000 0.448 302 I N 5.825 126.449 120.570 0.090 0.000 2.411 302 I HA 0.485 4.655 4.170 0.000 0.000 0.284 302 I C 0.130 176.195 176.117 -0.086 0.000 1.012 302 I CA -0.466 60.846 61.300 0.020 0.000 1.119 302 I CB 1.755 39.755 38.000 -0.000 0.000 1.261 302 I HN 0.598 nan 8.210 nan 0.000 0.448 303 A N 6.575 129.311 122.820 -0.140 0.000 2.331 303 A HA 0.756 5.076 4.320 0.000 0.000 0.283 303 A C -0.427 177.061 177.584 -0.160 0.000 1.142 303 A CA -0.366 51.440 52.037 -0.386 0.000 0.812 303 A CB 0.793 19.667 19.000 -0.209 0.000 1.074 303 A HN 0.470 nan 8.150 nan 0.000 0.497 304 V N 1.414 121.228 119.914 -0.168 0.000 2.409 304 V HA 0.748 4.868 4.120 0.000 0.000 0.290 304 V C 0.050 176.110 176.094 -0.056 0.000 1.017 304 V CA 0.177 62.432 62.300 -0.075 0.000 0.841 304 V CB 0.771 32.563 31.823 -0.052 0.000 1.003 304 V HN 1.494 nan 8.190 nan 0.000 0.426 305 A N 3.476 126.279 122.820 -0.028 0.000 2.547 305 A HA 0.934 5.254 4.320 0.000 0.000 0.298 305 A C -0.295 177.286 177.584 -0.005 0.000 1.062 305 A CA 0.181 52.209 52.037 -0.016 0.000 0.748 305 A CB 1.617 20.611 19.000 -0.010 0.000 1.288 305 A HN 1.325 nan 8.150 nan 0.000 0.396 306 G N -0.288 108.503 108.800 -0.015 0.000 2.782 306 G HA2 1.012 4.972 3.960 0.000 0.000 0.304 306 G HA3 1.012 4.972 3.960 0.000 0.000 0.304 306 G C 0.161 175.045 174.900 -0.027 0.000 1.315 306 G CA -0.153 44.935 45.100 -0.020 0.000 0.791 306 G HN 2.645 nan 8.290 nan 0.000 0.519 307 G N -1.544 107.234 108.800 -0.038 0.000 2.784 307 G HA2 0.316 4.276 3.960 0.000 0.000 0.686 307 G HA3 0.316 4.276 3.960 0.000 0.000 0.686 307 G C 0.913 175.796 174.900 -0.028 0.000 1.156 307 G CA 0.510 45.584 45.100 -0.044 0.000 0.757 307 G HN 1.967 nan 8.290 nan 0.000 0.642 308 S N 0.024 115.705 115.700 -0.031 0.000 2.419 308 S HA -0.134 4.336 4.470 0.000 0.000 0.233 308 S C 2.670 177.266 174.600 -0.008 0.000 1.016 308 S CA 2.124 60.313 58.200 -0.018 0.000 0.974 308 S CB -0.360 62.828 63.200 -0.021 0.000 0.786 308 S HN 2.297 nan 8.310 nan 0.000 0.492 309 S N 1.765 117.459 115.700 -0.010 0.000 2.474 309 S HA 0.043 4.513 4.470 0.000 0.000 0.235 309 S C 1.412 176.016 174.600 0.006 0.000 0.997 309 S CA 0.510 58.709 58.200 -0.002 0.000 0.949 309 S CB -0.420 62.778 63.200 -0.005 0.000 0.766 309 S HN 0.616 nan 8.310 nan 0.000 0.517 310 K N 0.497 120.901 120.400 0.006 0.000 2.372 310 K HA 0.430 4.750 4.320 0.000 0.000 0.200 310 K C 1.945 178.563 176.600 0.029 0.000 1.022 310 K CA 0.394 56.690 56.287 0.016 0.000 1.125 310 K CB 0.144 32.651 32.500 0.011 0.000 0.855 310 K HN 0.415 nan 8.250 nan 0.000 0.524 311 A N 1.904 124.739 122.820 0.024 0.000 1.902 311 A HA -0.206 4.114 4.320 0.000 0.000 0.217 311 A C 1.882 179.493 177.584 0.045 0.000 1.181 311 A CA 1.464 53.520 52.037 0.032 0.000 0.623 311 A CB -0.197 18.815 19.000 0.020 0.000 0.818 311 A HN 0.293 nan 8.150 nan 0.000 0.443 312 E N -0.442 119.781 120.200 0.039 0.000 2.106 312 E HA -0.043 4.307 4.350 0.000 0.000 0.192 312 E C 2.303 178.936 176.600 0.055 0.000 0.984 312 E CA 0.802 57.228 56.400 0.044 0.000 0.806 312 E CB -0.255 29.467 29.700 0.037 0.000 0.750 312 E HN 0.620 nan 8.360 nan 0.000 0.458 313 A N 0.999 123.850 122.820 0.052 0.000 1.902 313 A HA -0.162 4.158 4.320 0.000 0.000 0.217 313 A C 2.133 179.755 177.584 0.065 0.000 1.181 313 A CA 1.042 53.110 52.037 0.053 0.000 0.623 313 A CB -0.461 18.560 19.000 0.036 0.000 0.818 313 A HN 0.131 nan 8.150 nan 0.000 0.443 314 I N -0.904 119.723 120.570 0.095 0.000 2.233 314 I HA -0.216 3.954 4.170 0.000 0.000 0.243 314 I C 2.531 178.801 176.117 0.256 0.000 1.093 314 I CA 1.609 63.023 61.300 0.190 0.000 1.380 314 I CB -0.274 37.847 38.000 0.202 0.000 1.067 314 I HN 0.516 nan 8.210 nan 0.000 0.413 315 E N 1.263 121.563 120.200 0.166 0.000 2.070 315 E HA -0.292 4.058 4.350 0.000 0.000 0.197 315 E C 2.234 178.895 176.600 0.102 0.000 1.004 315 E CA 1.659 58.144 56.400 0.141 0.000 0.805 315 E CB -0.074 29.674 29.700 0.080 0.000 0.744 315 E HN 0.486 nan 8.360 nan 0.000 0.451 316 A N 0.075 122.931 122.820 0.060 0.000 1.902 316 A HA -0.202 4.118 4.320 0.000 0.000 0.217 316 A C 2.076 179.606 177.584 -0.091 0.000 1.181 316 A CA 1.514 53.559 52.037 0.014 0.000 0.623 316 A CB -0.968 18.058 19.000 0.044 0.000 0.818 316 A HN 0.603 nan 8.150 nan 0.000 0.443 317 Y N -0.472 119.667 120.300 -0.270 0.000 2.165 317 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 317 Y C 1.328 176.859 175.900 -0.615 0.000 1.155 317 Y CA 1.630 59.355 58.100 -0.624 0.000 1.164 317 Y CB -0.371 37.631 38.460 -0.764 0.000 0.978 317 Y HN 0.257 nan 8.280 nan 0.000 0.513 318 F N 0.314 120.127 119.950 -0.228 0.000 2.731 318 F HA 0.122 4.649 4.527 0.000 0.000 0.304 318 F C 1.772 177.457 175.800 -0.191 0.000 1.133 318 F CA 0.038 57.892 58.000 -0.243 0.000 1.380 318 F CB -0.195 38.764 39.000 -0.068 0.000 1.079 318 F HN -0.109 nan 8.300 nan 0.000 0.550 319 K N 0.429 120.783 120.400 -0.078 0.000 2.283 319 K HA -0.038 4.282 4.320 0.000 0.000 0.202 319 K C 0.731 177.288 176.600 -0.072 0.000 1.048 319 K CA 0.775 57.033 56.287 -0.047 0.000 0.948 319 K CB 0.034 32.507 32.500 -0.045 0.000 0.742 319 K HN 0.156 nan 8.250 nan 0.000 0.458 320 K N 1.126 121.432 120.400 -0.156 0.000 2.118 320 K HA 0.284 4.604 4.320 0.000 0.000 0.254 320 K C -2.530 174.008 176.600 -0.104 0.000 0.961 320 K CA -2.309 53.901 56.287 -0.129 0.000 0.876 320 K CB 0.995 33.391 32.500 -0.172 0.000 1.077 320 K HN -0.123 nan 8.250 nan 0.000 0.440 321 P HA 0.146 nan 4.420 nan 0.000 0.266 321 P C -0.070 177.220 177.300 -0.016 0.000 1.215 321 P CA -0.066 63.027 63.100 -0.012 0.000 0.763 321 P CB 0.585 32.282 31.700 -0.006 0.000 0.806 322 R N 2.124 122.655 120.500 0.051 0.000 2.476 322 R HA 0.075 4.416 4.340 0.000 0.000 0.276 322 R C 0.404 176.783 176.300 0.132 0.000 0.941 322 R CA -0.506 55.643 56.100 0.081 0.000 1.088 322 R CB -0.882 29.500 30.300 0.136 0.000 1.216 322 R HN 0.393 nan 8.270 nan 0.000 0.533 323 N N 1.521 120.281 118.700 0.100 0.000 2.716 323 N HA -0.148 4.592 4.740 0.000 0.000 0.250 323 N C -1.342 174.229 175.510 0.103 0.000 1.033 323 N CA 0.971 54.066 53.050 0.074 0.000 0.727 323 N CB -0.783 37.733 38.487 0.049 0.000 0.950 323 N HN 0.110 nan 8.380 nan 0.000 0.541 324 T N -0.437 114.208 114.554 0.153 0.000 2.885 324 T HA 0.530 4.880 4.350 0.000 0.000 0.285 324 T C -0.037 174.707 174.700 0.073 0.000 1.019 324 T CA -0.573 61.646 62.100 0.198 0.000 1.010 324 T CB 1.973 71.128 68.868 0.477 0.000 1.022 324 T HN -0.032 nan 8.240 nan 0.000 0.466 325 V N 3.841 123.785 119.914 0.049 0.000 2.461 325 V HA 0.355 4.475 4.120 0.000 0.000 0.275 325 V C -0.189 175.892 176.094 -0.022 0.000 1.047 325 V CA -0.619 61.670 62.300 -0.017 0.000 0.955 325 V CB 1.001 32.812 31.823 -0.020 0.000 0.988 325 V HN 0.611 nan 8.190 nan 0.000 0.471 326 L N 7.248 128.415 121.223 -0.093 0.000 2.272 326 L HA 0.568 4.908 4.340 0.000 0.000 0.289 326 L C -0.294 176.537 176.870 -0.066 0.000 1.032 326 L CA 0.182 54.976 54.840 -0.077 0.000 0.810 326 L CB 1.601 43.543 42.059 -0.196 0.000 1.205 326 L HN 0.423 nan 8.230 nan 0.000 0.422 327 V N 5.381 125.269 119.914 -0.043 0.000 2.364 327 V HA 0.626 4.746 4.120 0.000 0.000 0.272 327 V C 0.369 176.444 176.094 -0.031 0.000 1.036 327 V CA -0.085 62.191 62.300 -0.040 0.000 0.880 327 V CB 0.829 32.630 31.823 -0.037 0.000 0.991 327 V HN 0.959 nan 8.190 nan 0.000 0.460 328 T N 2.926 117.460 114.554 -0.032 0.000 2.618 328 T HA 0.557 4.907 4.350 0.000 0.000 0.286 328 T C -1.841 172.841 174.700 -0.030 0.000 1.027 328 T CA -0.461 61.624 62.100 -0.025 0.000 1.063 328 T CB 1.937 70.795 68.868 -0.017 0.000 1.440 328 T HN 0.840 nan 8.240 nan 0.000 0.505 329 D N -0.555 119.826 120.400 -0.032 0.000 2.533 329 D HA 0.416 5.056 4.640 0.000 0.000 0.247 329 D C 0.690 176.970 176.300 -0.034 0.000 1.056 329 D CA -0.634 53.343 54.000 -0.038 0.000 1.054 329 D CB 0.568 41.335 40.800 -0.055 0.000 1.400 329 D HN 0.603 nan 8.370 nan 0.000 0.533 330 E N -0.146 120.033 120.200 -0.034 0.000 2.153 330 E HA -0.088 4.262 4.350 0.000 0.000 0.194 330 E C 1.916 178.498 176.600 -0.030 0.000 0.988 330 E CA 1.202 57.585 56.400 -0.028 0.000 0.811 330 E CB -0.295 29.390 29.700 -0.024 0.000 0.746 330 E HN 0.659 nan 8.360 nan 0.000 0.466 331 G N 1.449 110.225 108.800 -0.040 0.000 2.514 331 G HA2 -0.329 3.631 3.960 0.000 0.000 0.217 331 G HA3 -0.329 3.631 3.960 0.000 0.000 0.217 331 G C 1.676 176.561 174.900 -0.026 0.000 1.198 331 G CA 1.167 46.243 45.100 -0.039 0.000 0.780 331 G HN 0.376 nan 8.290 nan 0.000 0.565 332 A N 1.040 123.847 122.820 -0.022 0.000 1.858 332 A HA 0.283 4.603 4.320 0.000 0.000 0.216 332 A C 2.852 180.434 177.584 -0.005 0.000 1.190 332 A CA 2.543 54.576 52.037 -0.008 0.000 0.617 332 A CB -0.941 18.059 19.000 -0.000 0.000 0.827 332 A HN 0.894 nan 8.150 nan 0.000 0.443 333 A N -0.391 122.422 122.820 -0.012 0.000 1.898 333 A HA -0.135 4.185 4.320 0.000 0.000 0.216 333 A C 2.130 179.706 177.584 -0.012 0.000 1.181 333 A CA 1.809 53.837 52.037 -0.015 0.000 0.620 333 A CB -0.412 18.574 19.000 -0.024 0.000 0.819 333 A HN 0.534 nan 8.150 nan 0.000 0.442 334 K N -0.477 119.915 120.400 -0.013 0.000 2.097 334 K HA -0.102 4.218 4.320 0.000 0.000 0.205 334 K C 2.192 178.788 176.600 -0.007 0.000 1.050 334 K CA 1.435 57.715 56.287 -0.011 0.000 0.938 334 K CB -0.103 32.390 32.500 -0.012 0.000 0.718 334 K HN 0.477 nan 8.250 nan 0.000 0.442 335 K N 1.395 121.791 120.400 -0.006 0.000 2.025 335 K HA -0.112 4.208 4.320 0.000 0.000 0.207 335 K C 2.155 178.757 176.600 0.003 0.000 1.049 335 K CA 0.902 57.188 56.287 -0.002 0.000 0.933 335 K CB -0.090 32.409 32.500 -0.002 0.000 0.714 335 K HN 0.057 nan 8.250 nan 0.000 0.438 336 L N 1.021 122.248 121.223 0.006 0.000 2.012 336 L HA -0.154 4.186 4.340 0.000 0.000 0.210 336 L C 1.826 178.700 176.870 0.007 0.000 1.073 336 L CA 1.347 56.195 54.840 0.013 0.000 0.748 336 L CB -0.049 42.021 42.059 0.018 0.000 0.891 336 L HN 0.239 nan 8.230 nan 0.000 0.431 337 L N -0.511 120.712 121.223 -0.000 0.000 2.591 337 L HA 0.072 4.412 4.340 0.000 0.000 0.228 337 L C 0.566 177.434 176.870 -0.003 0.000 1.133 337 L CA -0.027 54.811 54.840 -0.004 0.000 0.880 337 L CB -0.206 41.847 42.059 -0.010 0.000 1.033 337 L HN 0.284 nan 8.230 nan 0.000 0.450 338 R N 0.651 121.151 120.500 -0.001 0.000 3.336 338 R HA -0.216 4.124 4.340 0.000 0.000 0.260 338 R C -0.350 175.948 176.300 -0.003 0.000 1.032 338 R CA 0.662 56.761 56.100 -0.001 0.000 0.693 338 R CB -1.967 28.334 30.300 0.000 0.000 1.134 338 R HN 0.403 nan 8.270 nan 0.000 0.433 339 D N 0.000 120.397 120.400 -0.004 0.000 6.856 339 D HA 0.000 4.640 4.640 0.000 0.000 0.175 339 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 339 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 339 D HN 0.000 nan 8.370 nan 0.000 0.683