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 1l8w_1_A DATA FIRST_RESID 52 DATA SEQUENCE GGLVAEAFGF KSDPKKSDVK TYFTTVAAKL EKTKTDLNSL PXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XTAVEGAIKE VSELLDKLVK AVKTAEGASS GTAAIGEVVA DATA SEQUENCE DADAAKVADK ASVKGIAKGI KEIVEAAGGS EKLKAVAAAK GENNKGAGKL DATA SEQUENCE FGKAGAAAHG DSEAASKAAG AVSAVSGEQI LSAIVTAADA AEQDGKKPEE DATA SEQUENCE AKNPIAAAIG DKDGGAEFGQ DEXKKDDQIA AAIALRGXAK DGKFAVKDGE DATA SEQUENCE KEKAEGAIKG AAESAVRKVL GAITGLIGDA VSSGLRKVGD S 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 52 G HA2 0.000 nan 3.960 nan 0.000 0.244 52 G HA3 0.000 3.942 3.960 -0.031 0.000 0.244 52 G C 0.000 174.918 174.900 0.030 0.000 0.946 52 G CA 0.000 45.110 45.100 0.017 0.000 0.502 53 G N 0.561 109.381 108.800 0.034 0.000 2.394 53 G HA2 0.031 3.973 3.960 -0.031 0.000 0.215 53 G HA3 0.031 3.973 3.960 -0.031 0.000 0.215 53 G C 1.572 176.509 174.900 0.062 0.000 1.165 53 G CA 1.319 46.447 45.100 0.047 0.000 0.784 53 G HN 0.520 nan 8.290 nan 0.000 0.535 54 L N 0.705 121.960 121.223 0.054 0.000 2.179 54 L HA 0.160 4.482 4.340 -0.031 0.000 0.208 54 L C 2.809 179.725 176.870 0.078 0.000 1.096 54 L CA 1.024 55.902 54.840 0.064 0.000 0.779 54 L CB -0.181 41.906 42.059 0.047 0.000 0.922 54 L HN 0.059 nan 8.230 nan 0.000 0.443 55 V N -0.163 119.790 119.914 0.065 0.000 2.427 55 V HA -0.214 3.888 4.120 -0.031 0.000 0.248 55 V C 2.702 178.861 176.094 0.109 0.000 1.051 55 V CA 1.421 63.765 62.300 0.073 0.000 1.048 55 V CB -1.091 30.755 31.823 0.038 0.000 0.666 55 V HN 0.554 nan 8.190 nan 0.000 0.456 56 A N -0.632 122.247 122.820 0.097 0.000 2.015 56 A HA -0.143 4.159 4.320 -0.031 0.000 0.219 56 A C 2.188 179.873 177.584 0.168 0.000 1.163 56 A CA 1.344 53.457 52.037 0.127 0.000 0.646 56 A CB -0.239 18.814 19.000 0.088 0.000 0.806 56 A HN 0.531 nan 8.150 nan 0.000 0.448 57 E N -0.270 120.026 120.200 0.159 0.000 2.122 57 E HA 0.042 4.374 4.350 -0.031 0.000 0.190 57 E C 2.305 179.034 176.600 0.214 0.000 0.977 57 E CA 0.936 57.463 56.400 0.211 0.000 0.820 57 E CB -0.470 29.359 29.700 0.215 0.000 0.770 57 E HN 0.544 nan 8.360 nan 0.000 0.462 58 A N 1.214 124.137 122.820 0.172 0.000 1.978 58 A HA -0.130 4.172 4.320 -0.031 0.000 0.220 58 A C 1.028 178.710 177.584 0.162 0.000 1.170 58 A CA 0.629 52.756 52.037 0.151 0.000 0.636 58 A CB -0.390 18.686 19.000 0.127 0.000 0.810 58 A HN 0.185 nan 8.150 nan 0.000 0.448 59 F N -0.939 119.033 119.950 0.037 0.000 2.404 59 F HA 0.493 5.021 4.527 0.001 0.000 0.339 59 F C 1.264 177.041 175.800 -0.040 0.000 1.105 59 F CA 0.503 58.507 58.000 0.006 0.000 1.087 59 F CB 1.447 40.451 39.000 0.007 0.000 1.143 59 F HN 0.384 nan 8.300 nan 0.000 0.491 60 G N 4.149 112.598 108.800 -0.584 0.000 2.475 60 G HA2 -0.313 3.628 3.960 -0.031 0.000 0.209 60 G HA3 -0.313 3.628 3.960 -0.031 0.000 0.209 60 G C 0.412 174.990 174.900 -0.536 0.000 1.127 60 G CA 0.252 45.043 45.100 -0.514 0.000 0.681 60 G HN 0.545 nan 8.290 nan 0.000 0.517 61 F N 3.644 123.518 119.950 -0.126 0.000 2.654 61 F HA 0.353 4.861 4.527 -0.032 0.000 0.303 61 F C 1.518 177.263 175.800 -0.091 0.000 1.099 61 F CA 0.078 58.022 58.000 -0.093 0.000 1.270 61 F CB 0.359 39.330 39.000 -0.048 0.000 1.024 61 F HN 0.420 nan 8.300 nan 0.000 0.548 62 K N 0.553 120.952 120.400 -0.000 0.000 2.344 62 K HA 0.205 4.507 4.320 -0.031 0.000 0.260 62 K C 0.558 177.150 176.600 -0.014 0.000 0.988 62 K CA -0.013 56.264 56.287 -0.017 0.000 0.909 62 K CB 0.267 32.710 32.500 -0.095 0.000 0.968 62 K HN 0.130 nan 8.250 nan 0.000 0.505 63 S N 0.440 116.137 115.700 -0.004 0.000 2.617 63 S HA 0.102 4.554 4.470 -0.031 0.000 0.269 63 S C -0.538 174.049 174.600 -0.022 0.000 1.292 63 S CA -0.566 57.631 58.200 -0.006 0.000 1.010 63 S CB 0.587 63.787 63.200 0.001 0.000 0.944 63 S HN 0.747 nan 8.310 nan 0.000 0.536 64 D N 0.782 121.170 120.400 -0.021 0.000 2.704 64 D HA -0.092 4.529 4.640 -0.031 0.000 0.232 64 D C -2.175 174.104 176.300 -0.035 0.000 1.183 64 D CA 0.610 54.597 54.000 -0.021 0.000 0.647 64 D CB -1.724 39.071 40.800 -0.009 0.000 1.013 64 D HN 0.548 nan 8.370 nan 0.000 0.415 65 P HA 0.013 nan 4.420 nan 0.000 0.269 65 P C 0.353 177.620 177.300 -0.054 0.000 1.209 65 P CA 0.160 63.201 63.100 -0.099 0.000 0.776 65 P CB 0.999 32.599 31.700 -0.166 0.000 0.876 66 K N 2.166 122.542 120.400 -0.040 0.000 2.185 66 K HA 0.268 4.570 4.320 -0.031 0.000 0.240 66 K C 1.313 177.915 176.600 0.003 0.000 0.983 66 K CA -0.909 55.375 56.287 -0.005 0.000 0.873 66 K CB 1.127 33.637 32.500 0.016 0.000 1.118 66 K HN 0.309 nan 8.250 nan 0.000 0.441 67 K N 0.466 120.878 120.400 0.021 0.000 2.280 67 K HA -0.124 4.178 4.320 -0.031 0.000 0.202 67 K C 1.741 178.374 176.600 0.055 0.000 1.047 67 K CA 1.610 57.918 56.287 0.036 0.000 0.942 67 K CB 0.010 32.534 32.500 0.039 0.000 0.739 67 K HN 0.641 nan 8.250 nan 0.000 0.457 68 S N 0.967 116.700 115.700 0.056 0.000 2.428 68 S HA -0.111 4.341 4.470 -0.031 0.000 0.230 68 S C 1.424 176.088 174.600 0.107 0.000 1.014 68 S CA 0.920 59.166 58.200 0.077 0.000 0.957 68 S CB -0.038 63.202 63.200 0.066 0.000 0.784 68 S HN 0.151 nan 8.310 nan 0.000 0.499 69 D N 1.566 122.022 120.400 0.093 0.000 2.219 69 D HA -0.011 4.610 4.640 -0.031 0.000 0.205 69 D C 1.998 178.396 176.300 0.163 0.000 0.970 69 D CA 0.801 54.893 54.000 0.153 0.000 0.851 69 D CB -0.168 40.623 40.800 -0.014 0.000 0.943 69 D HN 0.348 nan 8.370 nan 0.000 0.488 70 V N 1.121 121.078 119.914 0.072 0.000 2.358 70 V HA -0.209 3.893 4.120 -0.031 0.000 0.246 70 V C 2.483 178.656 176.094 0.132 0.000 1.047 70 V CA 1.389 63.706 62.300 0.028 0.000 1.035 70 V CB -0.359 31.487 31.823 0.039 0.000 0.658 70 V HN 0.134 nan 8.190 nan 0.000 0.452 71 K N -0.077 120.442 120.400 0.198 0.000 2.025 71 K HA -0.171 4.130 4.320 -0.031 0.000 0.207 71 K C 2.226 178.950 176.600 0.208 0.000 1.049 71 K CA 1.888 58.326 56.287 0.252 0.000 0.933 71 K CB -0.293 32.310 32.500 0.172 0.000 0.714 71 K HN 0.476 nan 8.250 nan 0.000 0.438 72 T N 0.453 115.110 114.554 0.172 0.000 2.720 72 T HA -0.215 4.117 4.350 -0.031 0.000 0.268 72 T C 1.456 176.210 174.700 0.089 0.000 1.037 72 T CA 1.654 63.827 62.100 0.121 0.000 1.144 72 T CB -0.495 68.465 68.868 0.154 0.000 0.864 72 T HN 0.388 nan 8.240 nan 0.000 0.444 73 Y N 1.259 121.589 120.300 0.049 0.000 2.097 73 Y HA -0.206 4.327 4.550 -0.029 0.000 0.282 73 Y C 1.879 177.733 175.900 -0.076 0.000 1.152 73 Y CA 1.309 59.385 58.100 -0.039 0.000 1.136 73 Y CB -0.654 37.702 38.460 -0.173 0.000 0.975 73 Y HN 0.148 nan 8.280 nan 0.000 0.498 74 F N 0.311 120.264 119.950 0.006 0.000 2.134 74 F HA -0.196 4.314 4.527 -0.029 0.000 0.299 74 F C 2.550 178.269 175.800 -0.135 0.000 1.097 74 F CA 1.937 59.874 58.000 -0.105 0.000 1.264 74 F CB -1.377 37.661 39.000 0.064 0.000 1.001 74 F HN 0.001 nan 8.300 nan 0.000 0.479 75 T N -1.067 113.555 114.554 0.113 0.000 2.684 75 T HA -0.195 4.137 4.350 -0.031 0.000 0.267 75 T C 2.000 176.672 174.700 -0.047 0.000 1.036 75 T CA 2.092 64.211 62.100 0.032 0.000 1.148 75 T CB -0.790 68.095 68.868 0.028 0.000 0.863 75 T HN 0.246 nan 8.240 nan 0.000 0.436 76 T N 1.858 116.347 114.554 -0.109 0.000 2.759 76 T HA -0.079 4.253 4.350 -0.031 0.000 0.269 76 T C 2.182 176.779 174.700 -0.172 0.000 1.042 76 T CA 0.906 62.911 62.100 -0.158 0.000 1.140 76 T CB -0.551 68.182 68.868 -0.225 0.000 0.864 76 T HN 0.160 nan 8.240 nan 0.000 0.455 77 V N 1.592 121.358 119.914 -0.246 0.000 2.358 77 V HA -0.147 3.955 4.120 -0.031 0.000 0.246 77 V C 2.887 178.926 176.094 -0.092 0.000 1.047 77 V CA 1.599 63.770 62.300 -0.214 0.000 1.035 77 V CB -1.213 30.434 31.823 -0.293 0.000 0.658 77 V HN 0.529 nan 8.190 nan 0.000 0.452 78 A N 0.163 122.950 122.820 -0.054 0.000 1.883 78 A HA -0.196 4.105 4.320 -0.031 0.000 0.217 78 A C 2.463 180.026 177.584 -0.035 0.000 1.186 78 A CA 2.350 54.371 52.037 -0.027 0.000 0.624 78 A CB -0.938 18.056 19.000 -0.010 0.000 0.822 78 A HN 0.585 nan 8.150 nan 0.000 0.444 79 A N -0.138 122.655 122.820 -0.045 0.000 1.892 79 A HA -0.236 4.066 4.320 -0.031 0.000 0.218 79 A C 2.122 179.681 177.584 -0.042 0.000 1.188 79 A CA 2.048 54.059 52.037 -0.043 0.000 0.631 79 A CB -0.526 18.442 19.000 -0.053 0.000 0.822 79 A HN 0.581 nan 8.150 nan 0.000 0.447 80 K N -0.490 119.879 120.400 -0.052 0.000 2.097 80 K HA -0.001 4.300 4.320 -0.031 0.000 0.206 80 K C 1.869 178.451 176.600 -0.030 0.000 1.049 80 K CA 1.265 57.526 56.287 -0.043 0.000 0.933 80 K CB -0.352 32.117 32.500 -0.052 0.000 0.717 80 K HN 0.475 nan 8.250 nan 0.000 0.442 81 L N 0.860 122.066 121.223 -0.029 0.000 2.093 81 L HA -0.172 4.150 4.340 -0.031 0.000 0.208 81 L C 2.201 179.062 176.870 -0.016 0.000 1.085 81 L CA 1.307 56.136 54.840 -0.018 0.000 0.755 81 L CB -0.323 41.727 42.059 -0.015 0.000 0.904 81 L HN 0.227 nan 8.230 nan 0.000 0.435 82 E N 0.148 120.337 120.200 -0.018 0.000 2.072 82 E HA -0.263 4.068 4.350 -0.031 0.000 0.191 82 E C 2.144 178.736 176.600 -0.014 0.000 0.985 82 E CA 1.216 57.607 56.400 -0.015 0.000 0.801 82 E CB 0.053 29.743 29.700 -0.017 0.000 0.750 82 E HN 0.277 nan 8.360 nan 0.000 0.452 83 K N 0.257 120.647 120.400 -0.017 0.000 2.026 83 K HA -0.123 4.179 4.320 -0.031 0.000 0.208 83 K C 2.133 178.726 176.600 -0.012 0.000 1.048 83 K CA 1.683 57.960 56.287 -0.015 0.000 0.929 83 K CB -0.068 32.421 32.500 -0.018 0.000 0.713 83 K HN -0.028 nan 8.250 nan 0.000 0.439 84 T N 0.922 115.468 114.554 -0.012 0.000 2.759 84 T HA -0.168 4.164 4.350 -0.031 0.000 0.269 84 T C 1.660 176.356 174.700 -0.007 0.000 1.042 84 T CA 1.650 63.745 62.100 -0.009 0.000 1.140 84 T CB -0.125 68.738 68.868 -0.008 0.000 0.864 84 T HN 0.328 nan 8.240 nan 0.000 0.455 85 K N 0.218 120.613 120.400 -0.007 0.000 2.097 85 K HA -0.107 4.195 4.320 -0.031 0.000 0.205 85 K C 2.251 178.848 176.600 -0.006 0.000 1.050 85 K CA 1.400 57.684 56.287 -0.006 0.000 0.938 85 K CB -0.140 32.356 32.500 -0.007 0.000 0.718 85 K HN 0.237 nan 8.250 nan 0.000 0.442 86 T N 1.551 116.101 114.554 -0.007 0.000 2.701 86 T HA -0.110 4.222 4.350 -0.031 0.000 0.263 86 T C 1.106 175.802 174.700 -0.006 0.000 1.040 86 T CA 1.563 63.659 62.100 -0.007 0.000 1.147 86 T CB -0.338 68.526 68.868 -0.008 0.000 0.865 86 T HN 0.314 nan 8.240 nan 0.000 0.426 87 D N 0.946 121.342 120.400 -0.006 0.000 2.218 87 D HA -0.040 4.582 4.640 -0.031 0.000 0.204 87 D C 1.957 178.255 176.300 -0.004 0.000 0.976 87 D CA 0.472 54.469 54.000 -0.005 0.000 0.853 87 D CB -0.320 40.477 40.800 -0.005 0.000 0.939 87 D HN 0.203 nan 8.370 nan 0.000 0.481 88 L N 1.038 122.259 121.223 -0.004 0.000 2.044 88 L HA 0.005 4.327 4.340 -0.031 0.000 0.205 88 L C 1.208 178.077 176.870 -0.002 0.000 1.075 88 L CA 1.422 56.261 54.840 -0.003 0.000 0.747 88 L CB -0.364 41.693 42.059 -0.002 0.000 0.903 88 L HN -0.119 nan 8.230 nan 0.000 0.435 89 N N -0.321 118.377 118.700 -0.003 0.000 2.501 89 N HA 0.002 4.724 4.740 -0.031 0.000 0.195 89 N C 0.331 175.840 175.510 -0.003 0.000 1.213 89 N CA 0.822 53.870 53.050 -0.003 0.000 0.864 89 N CB -0.107 38.378 38.487 -0.003 0.000 0.999 89 N HN 0.480 nan 8.380 nan 0.000 0.454 90 S N -0.852 114.846 115.700 -0.003 0.000 2.558 90 S HA 0.352 4.804 4.470 -0.031 0.000 0.238 90 S C 0.899 175.498 174.600 -0.002 0.000 1.183 90 S CA -0.581 57.617 58.200 -0.003 0.000 1.185 90 S CB -0.356 62.842 63.200 -0.003 0.000 1.003 90 S HN 0.068 nan 8.310 nan 0.000 0.478 91 L N 0.136 121.358 121.223 -0.002 0.000 2.362 91 L HA 0.353 4.674 4.340 -0.031 0.000 0.204 91 L C -1.095 175.774 176.870 -0.001 0.000 1.060 91 L CA -0.329 54.510 54.840 -0.001 0.000 0.827 91 L CB -1.731 40.328 42.059 -0.001 0.000 1.027 91 L HN 0.318 nan 8.230 nan 0.000 0.474 114 A N 1.642 124.463 122.820 0.000 0.000 1.948 114 A HA -0.004 4.298 4.320 -0.031 0.000 0.220 114 A C 2.459 180.043 177.584 0.001 0.000 1.177 114 A CA 3.754 55.791 52.037 0.000 0.000 0.636 114 A CB -1.488 17.512 19.000 0.001 0.000 0.815 114 A HN 1.329 nan 8.150 nan 0.000 0.449 115 V N -1.667 118.248 119.914 0.000 0.000 2.261 115 V HA -0.268 3.833 4.120 -0.031 0.000 0.246 115 V C 2.236 178.330 176.094 0.000 0.000 1.047 115 V CA 2.379 64.679 62.300 0.000 0.000 1.015 115 V CB -1.249 30.575 31.823 0.000 0.000 0.642 115 V HN 0.687 nan 8.190 nan 0.000 0.446 116 E N 1.631 121.831 120.200 0.000 0.000 2.160 116 E HA -0.166 4.166 4.350 -0.031 0.000 0.195 116 E C 2.125 178.725 176.600 -0.000 0.000 0.991 116 E CA 1.624 58.024 56.400 -0.000 0.000 0.810 116 E CB -0.618 29.082 29.700 -0.000 0.000 0.742 116 E HN 0.693 nan 8.360 nan 0.000 0.466 117 G N 0.442 109.242 108.800 0.000 0.000 2.403 117 G HA2 -0.143 3.799 3.960 -0.031 0.000 0.216 117 G HA3 -0.143 3.799 3.960 -0.031 0.000 0.216 117 G C 1.611 176.512 174.900 0.000 0.000 1.154 117 G CA 0.618 45.718 45.100 0.000 0.000 0.784 117 G HN 0.382 nan 8.290 nan 0.000 0.538 118 A N 0.413 123.234 122.820 0.001 0.000 2.066 118 A HA 0.191 4.492 4.320 -0.031 0.000 0.218 118 A C 2.205 179.789 177.584 0.001 0.000 1.157 118 A CA 0.767 52.804 52.037 0.001 0.000 0.670 118 A CB -0.192 18.808 19.000 0.001 0.000 0.804 118 A HN 0.322 nan 8.150 nan 0.000 0.453 119 I N -0.344 120.226 120.570 0.000 0.000 2.406 119 I HA -0.111 4.040 4.170 -0.031 0.000 0.249 119 I C 2.145 178.261 176.117 -0.000 0.000 1.122 119 I CA 1.566 62.866 61.300 -0.000 0.000 1.431 119 I CB -0.570 37.430 38.000 -0.000 0.000 1.087 119 I HN 0.405 nan 8.210 nan 0.000 0.424 120 K N 1.185 121.584 120.400 -0.000 0.000 2.026 120 K HA -0.219 4.083 4.320 -0.031 0.000 0.208 120 K C 1.938 178.537 176.600 -0.001 0.000 1.048 120 K CA 1.936 58.223 56.287 -0.001 0.000 0.929 120 K CB -0.055 32.444 32.500 -0.001 0.000 0.713 120 K HN 0.526 nan 8.250 nan 0.000 0.439 121 E N 0.034 120.234 120.200 0.000 0.000 2.077 121 E HA -0.155 4.176 4.350 -0.031 0.000 0.193 121 E C 1.890 178.491 176.600 0.001 0.000 0.989 121 E CA 1.407 57.807 56.400 0.001 0.000 0.800 121 E CB -0.349 29.352 29.700 0.001 0.000 0.746 121 E HN 0.058 nan 8.360 nan 0.000 0.452 122 V N 1.277 121.191 119.914 0.001 0.000 2.427 122 V HA -0.234 3.868 4.120 -0.031 0.000 0.248 122 V C 2.608 178.702 176.094 0.000 0.000 1.051 122 V CA 1.769 64.070 62.300 0.001 0.000 1.048 122 V CB -0.312 31.512 31.823 0.002 0.000 0.666 122 V HN 0.386 nan 8.190 nan 0.000 0.456 123 S N -0.360 115.339 115.700 -0.000 0.000 2.368 123 S HA -0.247 4.205 4.470 -0.031 0.000 0.224 123 S C 2.023 176.621 174.600 -0.002 0.000 1.029 123 S CA 1.973 60.172 58.200 -0.002 0.000 0.988 123 S CB -0.146 63.053 63.200 -0.002 0.000 0.838 123 S HN 0.661 nan 8.310 nan 0.000 0.462 124 E N 0.703 120.902 120.200 -0.001 0.000 2.110 124 E HA -0.046 4.286 4.350 -0.031 0.000 0.193 124 E C 2.019 178.618 176.600 -0.001 0.000 0.988 124 E CA 0.917 57.316 56.400 -0.002 0.000 0.804 124 E CB -0.292 29.407 29.700 -0.001 0.000 0.745 124 E HN 0.459 nan 8.360 nan 0.000 0.458 125 L N 0.383 121.606 121.223 0.000 0.000 1.994 125 L HA -0.207 4.115 4.340 -0.031 0.000 0.208 125 L C 2.125 178.996 176.870 0.001 0.000 1.071 125 L CA 1.608 56.449 54.840 0.002 0.000 0.745 125 L CB -0.502 41.559 42.059 0.004 0.000 0.892 125 L HN 0.306 nan 8.230 nan 0.000 0.431 126 L N -0.100 121.123 121.223 0.000 0.000 2.043 126 L HA -0.295 4.027 4.340 -0.031 0.000 0.212 126 L C 2.371 179.239 176.870 -0.003 0.000 1.075 126 L CA 1.571 56.410 54.840 -0.001 0.000 0.752 126 L CB -0.757 41.300 42.059 -0.002 0.000 0.891 126 L HN 0.320 nan 8.230 nan 0.000 0.432 127 D N 0.183 120.580 120.400 -0.004 0.000 2.117 127 D HA -0.170 4.452 4.640 -0.031 0.000 0.197 127 D C 2.219 178.514 176.300 -0.008 0.000 0.987 127 D CA 1.225 55.221 54.000 -0.006 0.000 0.829 127 D CB -0.043 40.754 40.800 -0.006 0.000 0.961 127 D HN 0.303 nan 8.370 nan 0.000 0.460 128 K N 0.156 120.553 120.400 -0.006 0.000 2.097 128 K HA -0.065 4.237 4.320 -0.031 0.000 0.206 128 K C 2.346 178.941 176.600 -0.007 0.000 1.049 128 K CA 0.580 56.863 56.287 -0.007 0.000 0.933 128 K CB -0.099 32.399 32.500 -0.003 0.000 0.717 128 K HN 0.160 nan 8.250 nan 0.000 0.442 129 L N 0.527 121.749 121.223 -0.002 0.000 2.027 129 L HA -0.178 4.144 4.340 -0.031 0.000 0.206 129 L C 2.391 179.257 176.870 -0.006 0.000 1.074 129 L CA 0.879 55.720 54.840 0.002 0.000 0.745 129 L CB -0.555 41.510 42.059 0.010 0.000 0.898 129 L HN -0.032 nan 8.230 nan 0.000 0.433 130 V N -0.142 119.766 119.914 -0.009 0.000 2.287 130 V HA -0.298 3.803 4.120 -0.031 0.000 0.248 130 V C 2.543 178.622 176.094 -0.025 0.000 1.053 130 V CA 1.772 64.064 62.300 -0.014 0.000 1.027 130 V CB -0.521 31.294 31.823 -0.013 0.000 0.646 130 V HN 0.334 nan 8.190 nan 0.000 0.447 131 K N 0.572 120.957 120.400 -0.024 0.000 2.097 131 K HA -0.046 4.256 4.320 -0.031 0.000 0.206 131 K C 2.176 178.748 176.600 -0.047 0.000 1.049 131 K CA 1.518 57.786 56.287 -0.031 0.000 0.933 131 K CB -0.852 31.634 32.500 -0.024 0.000 0.717 131 K HN 0.488 nan 8.250 nan 0.000 0.442 132 A N 0.467 123.261 122.820 -0.044 0.000 1.873 132 A HA -0.114 4.188 4.320 -0.031 0.000 0.215 132 A C 2.293 179.807 177.584 -0.116 0.000 1.186 132 A CA 1.788 53.788 52.037 -0.062 0.000 0.616 132 A CB -0.936 18.043 19.000 -0.035 0.000 0.823 132 A HN 0.163 nan 8.150 nan 0.000 0.442 133 V N -1.826 118.029 119.914 -0.098 0.000 2.515 133 V HA -0.167 3.935 4.120 -0.031 0.000 0.250 133 V C 1.900 177.856 176.094 -0.230 0.000 1.058 133 V CA 2.303 64.500 62.300 -0.172 0.000 1.064 133 V CB -0.827 30.999 31.823 0.005 0.000 0.675 133 V HN 0.490 nan 8.190 nan 0.000 0.461 134 K N 0.417 120.745 120.400 -0.120 0.000 2.211 134 K HA -0.068 4.233 4.320 -0.031 0.000 0.203 134 K C 2.235 178.764 176.600 -0.120 0.000 1.050 134 K CA 1.748 57.980 56.287 -0.092 0.000 0.945 134 K CB -0.420 32.050 32.500 -0.049 0.000 0.732 134 K HN 0.592 nan 8.250 nan 0.000 0.451 135 T N 1.063 115.534 114.554 -0.139 0.000 2.737 135 T HA -0.128 4.204 4.350 -0.031 0.000 0.265 135 T C 2.021 176.605 174.700 -0.193 0.000 1.038 135 T CA 1.373 63.397 62.100 -0.127 0.000 1.144 135 T CB -0.210 68.594 68.868 -0.106 0.000 0.866 135 T HN 0.305 nan 8.240 nan 0.000 0.434 136 A N 1.492 124.095 122.820 -0.362 0.000 1.877 136 A HA -0.164 4.138 4.320 -0.031 0.000 0.216 136 A C 2.234 179.541 177.584 -0.460 0.000 1.186 136 A CA 2.010 53.692 52.037 -0.591 0.000 0.620 136 A CB -0.733 17.457 19.000 -1.351 0.000 0.822 136 A HN 0.632 nan 8.150 nan 0.000 0.443 137 E N -0.441 119.519 120.200 -0.399 0.000 2.049 137 E HA -0.184 4.147 4.350 -0.031 0.000 0.198 137 E C 2.036 178.649 176.600 0.023 0.000 1.007 137 E CA 1.383 57.778 56.400 -0.008 0.000 0.809 137 E CB -0.540 29.186 29.700 0.043 0.000 0.749 137 E HN 0.488 nan 8.360 nan 0.000 0.450 138 G N 0.088 108.871 108.800 -0.028 0.000 2.470 138 G HA2 -0.179 3.762 3.960 -0.031 0.000 0.220 138 G HA3 -0.179 3.762 3.960 -0.031 0.000 0.220 138 G C 1.479 176.382 174.900 0.004 0.000 1.121 138 G CA 0.757 45.854 45.100 -0.005 0.000 0.766 138 G HN 0.414 nan 8.290 nan 0.000 0.553 139 A N 0.107 122.921 122.820 -0.010 0.000 2.178 139 A HA 0.367 4.669 4.320 -0.031 0.000 0.211 139 A C 1.699 179.316 177.584 0.055 0.000 1.157 139 A CA 0.593 52.635 52.037 0.009 0.000 0.780 139 A CB 0.160 19.150 19.000 -0.015 0.000 0.828 139 A HN 0.152 nan 8.150 nan 0.000 0.476 140 S N 1.534 117.293 115.700 0.099 0.000 3.983 140 S HA 0.157 4.608 4.470 -0.031 0.000 0.194 140 S C 1.028 175.693 174.600 0.108 0.000 1.464 140 S CA 0.325 58.616 58.200 0.152 0.000 1.021 140 S CB -0.243 63.128 63.200 0.286 0.000 1.424 140 S HN 0.642 nan 8.310 nan 0.000 0.473 141 S N 0.243 115.986 115.700 0.072 0.000 2.634 141 S HA 0.223 4.675 4.470 -0.031 0.000 0.221 141 S C 1.038 175.666 174.600 0.045 0.000 0.952 141 S CA -0.581 57.651 58.200 0.053 0.000 0.930 141 S CB 0.089 63.311 63.200 0.036 0.000 0.780 141 S HN 0.559 nan 8.310 nan 0.000 0.498 142 G N 1.099 109.930 108.800 0.051 0.000 2.572 142 G HA2 0.425 4.367 3.960 -0.031 0.000 0.261 142 G HA3 0.425 4.367 3.960 -0.031 0.000 0.261 142 G C 0.651 175.574 174.900 0.038 0.000 1.197 142 G CA 0.151 45.273 45.100 0.037 0.000 0.870 142 G HN 0.421 nan 8.290 nan 0.000 0.548 143 T N -3.065 111.505 114.554 0.027 0.000 2.992 143 T HA 0.533 4.865 4.350 -0.031 0.000 0.255 143 T C 1.151 175.864 174.700 0.022 0.000 0.938 143 T CA 0.815 62.931 62.100 0.027 0.000 0.895 143 T CB -0.005 68.877 68.868 0.023 0.000 1.221 143 T HN 0.912 nan 8.240 nan 0.000 0.512 144 A N 1.849 124.679 122.820 0.016 0.000 2.310 144 A HA 0.819 5.120 4.320 -0.031 0.000 0.260 144 A C 0.907 178.503 177.584 0.020 0.000 1.112 144 A CA -0.177 51.869 52.037 0.014 0.000 0.804 144 A CB -0.521 18.482 19.000 0.005 0.000 1.081 144 A HN 0.943 nan 8.150 nan 0.000 0.499 145 A N -0.618 122.216 122.820 0.022 0.000 2.483 145 A HA 0.366 4.668 4.320 -0.031 0.000 0.238 145 A C 1.032 178.643 177.584 0.045 0.000 1.070 145 A CA -0.001 52.052 52.037 0.027 0.000 0.770 145 A CB -0.329 18.688 19.000 0.028 0.000 1.008 145 A HN 0.724 nan 8.150 nan 0.000 0.497 146 I N 1.405 121.999 120.570 0.040 0.000 2.361 146 I HA -0.137 4.015 4.170 -0.031 0.000 0.251 146 I C 1.897 178.103 176.117 0.148 0.000 1.133 146 I CA 1.606 62.946 61.300 0.067 0.000 1.413 146 I CB -0.055 37.958 38.000 0.021 0.000 1.073 146 I HN 0.727 nan 8.210 nan 0.000 0.424 147 G N 1.099 109.961 108.800 0.103 0.000 4.420 147 G HA2 0.117 4.059 3.960 -0.031 0.000 0.299 147 G HA3 0.117 4.059 3.960 -0.031 0.000 0.299 147 G C -0.036 174.955 174.900 0.151 0.000 1.343 147 G CA -0.300 44.873 45.100 0.122 0.000 1.272 147 G HN -0.032 nan 8.290 nan 0.000 0.610 148 E N 0.581 120.891 120.200 0.182 0.000 2.366 148 E HA 0.188 4.519 4.350 -0.031 0.000 0.266 148 E C -0.403 176.294 176.600 0.160 0.000 1.015 148 E CA 0.169 56.635 56.400 0.111 0.000 0.906 148 E CB 1.908 31.633 29.700 0.042 0.000 0.979 148 E HN 0.060 nan 8.360 nan 0.000 0.443 149 V N 4.595 124.566 119.914 0.095 0.000 2.444 149 V HA 0.301 4.402 4.120 -0.031 0.000 0.294 149 V C -0.068 176.048 176.094 0.036 0.000 1.022 149 V CA -0.881 61.471 62.300 0.087 0.000 0.850 149 V CB 1.760 33.618 31.823 0.058 0.000 0.992 149 V HN 0.443 nan 8.190 nan 0.000 0.426 150 V N 2.279 122.206 119.914 0.021 0.000 2.555 150 V HA 0.963 5.065 4.120 -0.031 0.000 0.302 150 V C 0.433 176.526 176.094 -0.001 0.000 1.038 150 V CA 0.182 62.482 62.300 0.001 0.000 0.887 150 V CB 1.622 33.435 31.823 -0.017 0.000 0.991 150 V HN 0.870 nan 8.190 nan 0.000 0.434 151 A N 2.069 124.887 122.820 -0.004 0.000 2.192 151 A HA 0.354 4.656 4.320 -0.031 0.000 0.208 151 A C 0.600 178.176 177.584 -0.013 0.000 1.220 151 A CA 0.029 52.061 52.037 -0.008 0.000 0.900 151 A CB -0.047 18.950 19.000 -0.006 0.000 0.937 151 A HN 0.816 nan 8.150 nan 0.000 0.487 152 D N 0.956 121.348 120.400 -0.013 0.000 2.317 152 D HA 0.418 5.039 4.640 -0.031 0.000 0.252 152 D C 1.312 177.601 176.300 -0.018 0.000 1.174 152 D CA 0.649 54.641 54.000 -0.014 0.000 0.866 152 D CB 1.633 42.426 40.800 -0.012 0.000 1.127 152 D HN 0.208 nan 8.370 nan 0.000 0.467 153 A N 3.481 126.289 122.820 -0.019 0.000 2.042 153 A HA -0.225 4.077 4.320 -0.031 0.000 0.222 153 A C 1.535 179.108 177.584 -0.019 0.000 1.167 153 A CA 1.445 53.470 52.037 -0.021 0.000 0.649 153 A CB -0.004 18.983 19.000 -0.022 0.000 0.809 153 A HN 0.482 nan 8.150 nan 0.000 0.457 154 D N -0.536 119.854 120.400 -0.016 0.000 2.249 154 D HA 0.126 4.747 4.640 -0.031 0.000 0.205 154 D C 2.134 178.423 176.300 -0.017 0.000 0.962 154 D CA 1.097 55.088 54.000 -0.015 0.000 0.860 154 D CB -0.266 40.527 40.800 -0.012 0.000 0.955 154 D HN 0.448 nan 8.370 nan 0.000 0.505 155 A N 1.173 123.982 122.820 -0.018 0.000 2.015 155 A HA 0.186 4.488 4.320 -0.031 0.000 0.219 155 A C 1.459 179.025 177.584 -0.031 0.000 1.163 155 A CA 0.807 52.831 52.037 -0.021 0.000 0.646 155 A CB -0.348 18.641 19.000 -0.018 0.000 0.806 155 A HN 0.208 nan 8.150 nan 0.000 0.448 156 A N -0.201 122.599 122.820 -0.032 0.000 2.466 156 A HA 0.515 4.817 4.320 -0.031 0.000 0.238 156 A C 0.348 177.908 177.584 -0.041 0.000 1.074 156 A CA 0.320 52.331 52.037 -0.044 0.000 0.774 156 A CB 0.159 19.137 19.000 -0.037 0.000 1.015 156 A HN 0.497 nan 8.150 nan 0.000 0.498 157 K N 0.127 120.494 120.400 -0.054 0.000 2.578 157 K HA 0.469 4.771 4.320 -0.031 0.000 0.287 157 K C -1.581 174.992 176.600 -0.045 0.000 1.010 157 K CA -0.915 55.346 56.287 -0.042 0.000 0.889 157 K CB 1.915 34.390 32.500 -0.041 0.000 1.514 157 K HN 0.393 nan 8.250 nan 0.000 0.424 158 V N 1.767 121.666 119.914 -0.025 0.000 2.583 158 V HA 0.319 4.420 4.120 -0.031 0.000 0.287 158 V C 0.295 176.375 176.094 -0.022 0.000 1.051 158 V CA -0.506 61.787 62.300 -0.012 0.000 1.010 158 V CB 1.157 32.982 31.823 0.003 0.000 0.988 158 V HN 0.891 nan 8.190 nan 0.000 0.478 159 A N 3.457 126.265 122.820 -0.021 0.000 2.425 159 A HA 0.139 4.441 4.320 -0.031 0.000 0.242 159 A C 0.461 178.042 177.584 -0.005 0.000 1.077 159 A CA -0.229 51.793 52.037 -0.026 0.000 0.781 159 A CB 0.056 19.046 19.000 -0.017 0.000 1.020 159 A HN 0.909 nan 8.150 nan 0.000 0.494 160 D N 1.402 121.799 120.400 -0.005 0.000 2.382 160 D HA 0.012 4.634 4.640 -0.031 0.000 0.259 160 D C 1.135 177.442 176.300 0.011 0.000 1.224 160 D CA 0.118 54.120 54.000 0.003 0.000 0.894 160 D CB 0.671 41.474 40.800 0.004 0.000 1.127 160 D HN 0.609 nan 8.370 nan 0.000 0.487 161 K N 3.179 123.587 120.400 0.012 0.000 2.147 161 K HA -0.116 4.186 4.320 -0.031 0.000 0.205 161 K C 1.767 178.375 176.600 0.014 0.000 1.049 161 K CA 0.985 57.281 56.287 0.016 0.000 0.936 161 K CB -0.075 32.433 32.500 0.014 0.000 0.722 161 K HN 0.273 nan 8.250 nan 0.000 0.446 162 A N 1.416 124.242 122.820 0.011 0.000 1.969 162 A HA -0.118 4.184 4.320 -0.031 0.000 0.218 162 A C 2.321 179.912 177.584 0.011 0.000 1.169 162 A CA 1.745 53.787 52.037 0.008 0.000 0.635 162 A CB -0.554 18.449 19.000 0.006 0.000 0.810 162 A HN 0.393 nan 8.150 nan 0.000 0.445 163 S N -0.704 115.006 115.700 0.016 0.000 2.371 163 S HA -0.090 4.361 4.470 -0.031 0.000 0.224 163 S C 1.927 176.545 174.600 0.030 0.000 1.029 163 S CA 1.405 59.620 58.200 0.024 0.000 0.978 163 S CB -0.467 62.750 63.200 0.028 0.000 0.833 163 S HN 0.277 nan 8.310 nan 0.000 0.466 164 V N 2.402 122.334 119.914 0.030 0.000 2.220 164 V HA -0.177 3.924 4.120 -0.031 0.000 0.246 164 V C 2.548 178.660 176.094 0.030 0.000 1.049 164 V CA 2.073 64.396 62.300 0.038 0.000 1.003 164 V CB -0.682 31.165 31.823 0.040 0.000 0.634 164 V HN 0.464 nan 8.190 nan 0.000 0.444 165 K N 0.190 120.602 120.400 0.020 0.000 2.097 165 K HA -0.110 4.192 4.320 -0.031 0.000 0.206 165 K C 2.224 178.826 176.600 0.004 0.000 1.049 165 K CA 1.432 57.726 56.287 0.012 0.000 0.933 165 K CB -0.622 31.883 32.500 0.008 0.000 0.717 165 K HN 0.579 nan 8.250 nan 0.000 0.442 166 G N 1.448 110.248 108.800 0.001 0.000 2.402 166 G HA2 -0.192 3.749 3.960 -0.031 0.000 0.216 166 G HA3 -0.192 3.749 3.960 -0.031 0.000 0.216 166 G C 1.512 176.396 174.900 -0.026 0.000 1.162 166 G CA 0.386 45.477 45.100 -0.015 0.000 0.777 166 G HN 0.120 nan 8.290 nan 0.000 0.539 167 I N 1.284 121.854 120.570 0.000 0.000 2.226 167 I HA -0.159 3.992 4.170 -0.031 0.000 0.245 167 I C 3.274 179.397 176.117 0.011 0.000 1.100 167 I CA 0.909 62.216 61.300 0.011 0.000 1.374 167 I CB -0.179 37.868 38.000 0.079 0.000 1.057 167 I HN 0.250 nan 8.210 nan 0.000 0.413 168 A N 0.835 123.667 122.820 0.020 0.000 1.877 168 A HA -0.263 4.038 4.320 -0.031 0.000 0.216 168 A C 2.394 179.978 177.584 0.001 0.000 1.186 168 A CA 1.937 53.986 52.037 0.020 0.000 0.620 168 A CB -0.543 18.469 19.000 0.019 0.000 0.822 168 A HN 0.344 nan 8.150 nan 0.000 0.443 169 K N -0.575 119.818 120.400 -0.012 0.000 2.097 169 K HA -0.105 4.197 4.320 -0.031 0.000 0.206 169 K C 2.004 178.582 176.600 -0.038 0.000 1.049 169 K CA 1.420 57.695 56.287 -0.021 0.000 0.933 169 K CB -0.537 31.950 32.500 -0.022 0.000 0.717 169 K HN 0.381 nan 8.250 nan 0.000 0.442 170 G N 1.529 110.288 108.800 -0.067 0.000 2.421 170 G HA2 -0.232 3.710 3.960 -0.031 0.000 0.216 170 G HA3 -0.232 3.710 3.960 -0.031 0.000 0.216 170 G C 1.512 176.364 174.900 -0.081 0.000 1.171 170 G CA 0.971 46.000 45.100 -0.118 0.000 0.775 170 G HN 0.272 nan 8.290 nan 0.000 0.543 171 I N 0.545 121.094 120.570 -0.036 0.000 2.226 171 I HA -0.172 3.979 4.170 -0.031 0.000 0.245 171 I C 2.709 178.839 176.117 0.021 0.000 1.100 171 I CA 1.562 62.879 61.300 0.028 0.000 1.374 171 I CB -0.213 37.828 38.000 0.068 0.000 1.057 171 I HN 0.200 nan 8.210 nan 0.000 0.413 172 K N 1.334 121.738 120.400 0.007 0.000 2.057 172 K HA -0.224 4.077 4.320 -0.031 0.000 0.207 172 K C 1.957 178.558 176.600 0.001 0.000 1.049 172 K CA 1.659 57.949 56.287 0.005 0.000 0.931 172 K CB -0.015 32.485 32.500 -0.000 0.000 0.714 172 K HN 0.270 nan 8.250 nan 0.000 0.440 173 E N 0.438 120.631 120.200 -0.011 0.000 2.110 173 E HA -0.171 4.161 4.350 -0.031 0.000 0.193 173 E C 2.012 178.610 176.600 -0.004 0.000 0.988 173 E CA 1.396 57.788 56.400 -0.013 0.000 0.804 173 E CB -0.048 29.635 29.700 -0.029 0.000 0.745 173 E HN 0.349 nan 8.360 nan 0.000 0.458 174 I N 0.310 120.881 120.570 0.001 0.000 2.142 174 I HA -0.270 3.882 4.170 -0.031 0.000 0.240 174 I C 2.251 178.387 176.117 0.031 0.000 1.078 174 I CA 0.864 62.178 61.300 0.023 0.000 1.343 174 I CB -0.197 37.837 38.000 0.056 0.000 1.046 174 I HN 0.020 nan 8.210 nan 0.000 0.405 175 V N 0.781 120.715 119.914 0.033 0.000 2.407 175 V HA -0.262 3.839 4.120 -0.031 0.000 0.248 175 V C 2.310 178.415 176.094 0.020 0.000 1.055 175 V CA 1.877 64.195 62.300 0.030 0.000 1.049 175 V CB -0.756 31.085 31.823 0.029 0.000 0.662 175 V HN 0.462 nan 8.190 nan 0.000 0.455 176 E N 0.586 120.793 120.200 0.013 0.000 2.072 176 E HA -0.124 4.208 4.350 -0.031 0.000 0.190 176 E C 2.382 178.987 176.600 0.008 0.000 0.982 176 E CA 1.147 57.551 56.400 0.008 0.000 0.803 176 E CB -0.364 29.338 29.700 0.003 0.000 0.755 176 E HN 0.577 nan 8.360 nan 0.000 0.453 177 A N 1.546 124.370 122.820 0.008 0.000 1.986 177 A HA -0.142 4.160 4.320 -0.031 0.000 0.220 177 A C 2.278 179.868 177.584 0.011 0.000 1.171 177 A CA 1.891 53.932 52.037 0.007 0.000 0.640 177 A CB -0.391 18.613 19.000 0.006 0.000 0.811 177 A HN 0.282 nan 8.150 nan 0.000 0.451 178 A N -2.948 119.882 122.820 0.016 0.000 2.303 178 A HA 0.519 4.821 4.320 -0.031 0.000 0.217 178 A C 1.407 179.000 177.584 0.016 0.000 1.205 178 A CA 1.280 53.328 52.037 0.018 0.000 0.875 178 A CB -0.170 18.846 19.000 0.026 0.000 0.910 178 A HN 1.658 nan 8.150 nan 0.000 0.501 179 G N -2.325 106.483 108.800 0.014 0.000 1.800 179 G HA2 0.462 4.404 3.960 -0.031 0.000 0.054 179 G HA3 0.462 4.404 3.960 -0.031 0.000 0.054 179 G C 0.800 175.706 174.900 0.011 0.000 0.844 179 G CA 0.867 45.974 45.100 0.012 0.000 1.105 179 G HN 1.799 nan 8.290 nan 0.000 0.327 180 G N -0.547 108.261 108.800 0.013 0.000 1.732 180 G HA2 0.351 4.293 3.960 -0.031 0.000 0.054 180 G HA3 0.351 4.293 3.960 -0.031 0.000 0.054 180 G C 0.507 175.413 174.900 0.010 0.000 0.951 180 G CA 1.026 46.133 45.100 0.011 0.000 1.146 180 G HN 2.061 nan 8.290 nan 0.000 0.353 181 S N 1.829 117.533 115.700 0.007 0.000 2.519 181 S HA 0.477 4.929 4.470 -0.031 0.000 0.310 181 S C -0.043 174.561 174.600 0.007 0.000 1.201 181 S CA 1.230 59.433 58.200 0.006 0.000 1.179 181 S CB -0.298 62.904 63.200 0.003 0.000 1.104 181 S HN 0.657 nan 8.310 nan 0.000 0.527 182 E N 3.605 123.809 120.200 0.008 0.000 2.401 182 E HA 0.344 4.676 4.350 -0.031 0.000 0.280 182 E C -0.607 175.999 176.600 0.010 0.000 1.039 182 E CA -0.809 55.597 56.400 0.009 0.000 0.814 182 E CB 1.034 30.741 29.700 0.012 0.000 1.275 182 E HN 0.679 nan 8.360 nan 0.000 0.448 183 K N 0.056 120.462 120.400 0.009 0.000 1.850 183 K HA -0.249 4.053 4.320 -0.031 0.000 0.415 183 K C -0.240 176.365 176.600 0.008 0.000 1.767 183 K CA 1.072 57.365 56.287 0.009 0.000 0.759 183 K CB -0.852 31.655 32.500 0.012 0.000 1.141 183 K HN 0.388 nan 8.250 nan 0.000 0.757 184 L N 2.477 123.705 121.223 0.008 0.000 2.697 184 L HA 0.074 4.396 4.340 -0.031 0.000 0.239 184 L C 1.522 178.394 176.870 0.004 0.000 1.430 184 L CA 1.097 55.940 54.840 0.006 0.000 1.193 184 L CB -0.748 41.315 42.059 0.006 0.000 1.516 184 L HN 0.450 nan 8.230 nan 0.000 0.439 185 K N 0.571 120.973 120.400 0.004 0.000 2.515 185 K HA 0.073 4.375 4.320 -0.031 0.000 0.196 185 K C 0.741 177.341 176.600 -0.000 0.000 1.038 185 K CA 0.907 57.195 56.287 0.003 0.000 0.967 185 K CB 0.206 32.708 32.500 0.003 0.000 0.780 185 K HN 0.692 nan 8.250 nan 0.000 0.483 186 A N -1.233 121.587 122.820 -0.000 0.000 3.292 186 A HA 0.104 4.406 4.320 -0.031 0.000 0.072 186 A C -0.122 177.461 177.584 -0.001 0.000 1.384 186 A CA -0.029 52.007 52.037 -0.002 0.000 1.852 186 A CB 0.041 19.038 19.000 -0.004 0.000 1.813 186 A HN 0.155 nan 8.150 nan 0.000 0.792 187 V N -0.659 119.253 119.914 -0.002 0.000 5.691 187 V HA 0.199 4.301 4.120 -0.031 0.000 0.288 187 V C 0.175 176.268 176.094 -0.001 0.000 0.615 187 V CA 1.644 63.943 62.300 -0.001 0.000 0.619 187 V CB -2.629 29.194 31.823 0.000 0.000 0.296 187 V HN 2.537 nan 8.190 nan 0.000 0.834 188 A N 0.012 122.831 122.820 -0.002 0.000 2.590 188 A HA 0.865 5.167 4.320 -0.031 0.000 0.294 188 A C -0.162 177.420 177.584 -0.004 0.000 1.046 188 A CA -0.108 51.927 52.037 -0.002 0.000 0.684 188 A CB 0.797 19.797 19.000 -0.001 0.000 1.279 188 A HN 1.960 nan 8.150 nan 0.000 0.415 189 A N 0.534 123.352 122.820 -0.003 0.000 2.505 189 A HA 0.500 4.802 4.320 -0.031 0.000 0.271 189 A C 1.055 178.636 177.584 -0.006 0.000 1.112 189 A CA 0.699 52.734 52.037 -0.004 0.000 0.781 189 A CB -0.460 18.538 19.000 -0.003 0.000 1.059 189 A HN 2.242 nan 8.150 nan 0.000 0.508 190 A N 3.098 125.913 122.820 -0.008 0.000 2.348 190 A HA 0.249 4.551 4.320 -0.031 0.000 0.224 190 A C 0.972 178.548 177.584 -0.014 0.000 1.227 190 A CA 0.165 52.195 52.037 -0.012 0.000 0.885 190 A CB 0.092 19.083 19.000 -0.016 0.000 0.933 190 A HN 0.575 nan 8.150 nan 0.000 0.506 191 K N 0.066 120.460 120.400 -0.010 0.000 2.095 191 K HA 0.585 4.886 4.320 -0.031 0.000 0.252 191 K C -0.157 176.440 176.600 -0.005 0.000 0.977 191 K CA 0.349 56.630 56.287 -0.010 0.000 0.900 191 K CB 1.356 33.851 32.500 -0.008 0.000 1.060 191 K HN 0.583 nan 8.250 nan 0.000 0.449 192 G N 2.006 110.804 108.800 -0.003 0.000 2.486 192 G HA2 -0.075 3.867 3.960 -0.031 0.000 0.220 192 G HA3 -0.075 3.867 3.960 -0.031 0.000 0.220 192 G C 0.042 174.946 174.900 0.007 0.000 1.313 192 G CA -0.488 44.614 45.100 0.002 0.000 1.187 192 G HN 0.659 nan 8.290 nan 0.000 0.599 193 E N 1.293 121.499 120.200 0.011 0.000 2.382 193 E HA -0.010 4.322 4.350 -0.031 0.000 0.190 193 E C 1.205 177.823 176.600 0.030 0.000 1.125 193 E CA -0.218 56.196 56.400 0.022 0.000 0.929 193 E CB -0.027 29.686 29.700 0.022 0.000 1.053 193 E HN 0.397 nan 8.360 nan 0.000 0.475 194 N N 1.867 120.581 118.700 0.024 0.000 2.192 194 N HA -0.132 4.590 4.740 -0.031 0.000 0.188 194 N C 0.732 176.265 175.510 0.037 0.000 1.013 194 N CA 0.971 54.036 53.050 0.025 0.000 0.863 194 N CB -0.130 38.368 38.487 0.019 0.000 0.990 194 N HN 0.376 nan 8.380 nan 0.000 0.430 195 N N 0.923 119.654 118.700 0.051 0.000 2.214 195 N HA 0.019 4.741 4.740 -0.031 0.000 0.214 195 N C 1.203 176.789 175.510 0.127 0.000 1.132 195 N CA -0.007 53.089 53.050 0.076 0.000 0.856 195 N CB 0.485 39.016 38.487 0.073 0.000 1.020 195 N HN 0.511 nan 8.380 nan 0.000 0.509 196 K N 0.294 120.770 120.400 0.126 0.000 2.286 196 K HA -0.093 4.209 4.320 -0.031 0.000 0.203 196 K C 1.718 178.397 176.600 0.131 0.000 1.045 196 K CA 1.481 57.889 56.287 0.201 0.000 0.935 196 K CB -0.474 32.106 32.500 0.134 0.000 0.737 196 K HN -0.044 nan 8.250 nan 0.000 0.460 197 G N 1.058 109.896 108.800 0.063 0.000 2.586 197 G HA2 -0.132 3.810 3.960 -0.031 0.000 0.215 197 G HA3 -0.132 3.810 3.960 -0.031 0.000 0.215 197 G C 1.543 176.448 174.900 0.009 0.000 1.128 197 G CA 0.483 45.588 45.100 0.008 0.000 0.774 197 G HN 0.460 nan 8.290 nan 0.000 0.543 198 A N 0.737 123.608 122.820 0.086 0.000 2.121 198 A HA 0.198 4.499 4.320 -0.031 0.000 0.218 198 A C 2.568 180.198 177.584 0.076 0.000 1.154 198 A CA 1.628 53.762 52.037 0.161 0.000 0.679 198 A CB -0.580 18.607 19.000 0.311 0.000 0.795 198 A HN 0.432 nan 8.150 nan 0.000 0.458 199 G N 0.103 108.614 108.800 -0.482 0.000 2.470 199 G HA2 -0.218 3.724 3.960 -0.031 0.000 0.220 199 G HA3 -0.218 3.724 3.960 -0.031 0.000 0.220 199 G C 1.512 176.272 174.900 -0.232 0.000 1.121 199 G CA 0.946 45.395 45.100 -1.085 0.000 0.766 199 G HN 0.627 nan 8.290 nan 0.000 0.553 200 K N -0.025 120.322 120.400 -0.088 0.000 2.280 200 K HA 0.063 4.365 4.320 -0.031 0.000 0.202 200 K C 2.116 178.774 176.600 0.097 0.000 1.047 200 K CA 0.469 56.775 56.287 0.031 0.000 0.942 200 K CB -0.181 32.353 32.500 0.056 0.000 0.739 200 K HN 0.329 nan 8.250 nan 0.000 0.457 201 L N -0.445 120.867 121.223 0.149 0.000 2.395 201 L HA -0.019 4.303 4.340 -0.031 0.000 0.218 201 L C 1.170 178.019 176.870 -0.035 0.000 1.130 201 L CA 0.532 55.431 54.840 0.098 0.000 0.826 201 L CB -0.141 42.000 42.059 0.137 0.000 0.941 201 L HN 0.067 nan 8.230 nan 0.000 0.451 202 F N 0.070 120.031 119.950 0.018 0.000 2.765 202 F HA 0.228 4.736 4.527 -0.031 0.000 0.302 202 F C 1.623 177.410 175.800 -0.022 0.000 1.111 202 F CA -0.270 57.727 58.000 -0.004 0.000 1.359 202 F CB -0.356 38.648 39.000 0.006 0.000 1.097 202 F HN -0.080 nan 8.300 nan 0.000 0.577 203 G N 0.195 109.058 108.800 0.104 0.000 2.736 203 G HA2 0.350 4.291 3.960 -0.031 0.000 0.229 203 G HA3 0.350 4.291 3.960 -0.031 0.000 0.229 203 G C -0.301 174.615 174.900 0.026 0.000 1.380 203 G CA -0.779 44.364 45.100 0.072 0.000 1.040 203 G HN 0.133 nan 8.290 nan 0.000 0.568 204 K N -1.171 119.240 120.400 0.018 0.000 2.118 204 K HA 0.674 4.976 4.320 -0.031 0.000 0.240 204 K C -0.143 176.445 176.600 -0.020 0.000 1.035 204 K CA -0.210 56.073 56.287 -0.008 0.000 0.899 204 K CB 1.081 33.574 32.500 -0.012 0.000 1.085 204 K HN 0.517 nan 8.250 nan 0.000 0.498 205 A N -0.382 122.422 122.820 -0.027 0.000 2.347 205 A HA 0.755 5.057 4.320 -0.031 0.000 0.301 205 A C 0.488 178.050 177.584 -0.037 0.000 1.163 205 A CA -0.163 51.856 52.037 -0.029 0.000 0.860 205 A CB 0.525 19.511 19.000 -0.023 0.000 1.367 205 A HN 1.124 nan 8.150 nan 0.000 0.461 206 G N -0.836 107.944 108.800 -0.034 0.000 2.531 206 G HA2 0.133 4.075 3.960 -0.031 0.000 0.274 206 G HA3 0.133 4.075 3.960 -0.031 0.000 0.274 206 G C 1.325 176.195 174.900 -0.050 0.000 1.159 206 G CA 1.693 46.772 45.100 -0.035 0.000 0.969 206 G HN 2.234 nan 8.290 nan 0.000 0.554 207 A N 0.068 122.859 122.820 -0.047 0.000 2.106 207 A HA 0.248 4.549 4.320 -0.031 0.000 0.207 207 A C 2.679 180.209 177.584 -0.089 0.000 1.226 207 A CA 3.938 55.942 52.037 -0.055 0.000 0.783 207 A CB -1.272 17.702 19.000 -0.043 0.000 0.826 207 A HN 2.558 nan 8.150 nan 0.000 0.507 208 A N -0.682 122.079 122.820 -0.099 0.000 2.604 208 A HA 0.547 4.848 4.320 -0.031 0.000 0.248 208 A C 0.669 178.092 177.584 -0.269 0.000 1.466 208 A CA 0.647 52.587 52.037 -0.161 0.000 1.222 208 A CB -1.663 17.276 19.000 -0.103 0.000 0.945 208 A HN 1.281 nan 8.150 nan 0.000 0.600 209 A N -0.694 121.980 122.820 -0.242 0.000 2.295 209 A HA 0.616 4.917 4.320 -0.031 0.000 0.318 209 A C 0.653 178.035 177.584 -0.336 0.000 1.134 209 A CA -0.509 51.388 52.037 -0.233 0.000 0.827 209 A CB 0.419 19.362 19.000 -0.095 0.000 1.136 209 A HN 0.569 nan 8.150 nan 0.000 0.493 210 H N 1.789 120.856 119.070 -0.004 0.000 2.639 210 H HA 0.117 4.655 4.556 -0.031 0.000 0.267 210 H C 1.523 176.849 175.328 -0.002 0.000 0.958 210 H CA 0.616 56.661 56.048 -0.005 0.000 1.221 210 H CB 0.121 29.876 29.762 -0.011 0.000 1.446 210 H HN 0.800 nan 8.280 nan 0.000 0.512 211 G N 2.816 111.670 108.800 0.090 0.000 2.178 211 G HA2 0.159 4.101 3.960 -0.031 0.000 0.244 211 G HA3 0.159 4.101 3.960 -0.031 0.000 0.244 211 G C -0.280 174.643 174.900 0.038 0.000 1.213 211 G CA 0.296 45.432 45.100 0.060 0.000 0.912 211 G HN 0.438 nan 8.290 nan 0.000 0.474 212 D N -0.501 119.920 120.400 0.036 0.000 2.692 212 D HA 0.259 4.880 4.640 -0.031 0.000 0.303 212 D C 1.069 177.379 176.300 0.015 0.000 1.278 212 D CA -0.104 53.910 54.000 0.022 0.000 0.852 212 D CB 0.401 41.216 40.800 0.025 0.000 1.375 212 D HN 0.206 nan 8.370 nan 0.000 0.453 213 S N -0.611 115.094 115.700 0.009 0.000 2.390 213 S HA -0.363 4.089 4.470 -0.031 0.000 0.234 213 S C 1.482 176.085 174.600 0.005 0.000 1.063 213 S CA 2.605 60.806 58.200 0.003 0.000 1.108 213 S CB -0.521 62.680 63.200 0.002 0.000 0.975 213 S HN 0.606 nan 8.310 nan 0.000 0.442 214 E N 0.119 120.325 120.200 0.010 0.000 2.110 214 E HA -0.099 4.232 4.350 -0.031 0.000 0.193 214 E C 2.052 178.662 176.600 0.016 0.000 0.988 214 E CA 1.060 57.467 56.400 0.012 0.000 0.804 214 E CB -0.447 29.261 29.700 0.014 0.000 0.745 214 E HN 0.618 nan 8.360 nan 0.000 0.458 215 A N 1.069 123.902 122.820 0.022 0.000 1.968 215 A HA 0.053 4.354 4.320 -0.031 0.000 0.217 215 A C 2.357 179.959 177.584 0.030 0.000 1.169 215 A CA 1.372 53.428 52.037 0.031 0.000 0.638 215 A CB -0.530 18.494 19.000 0.039 0.000 0.812 215 A HN 0.412 nan 8.150 nan 0.000 0.446 216 A N -0.961 121.864 122.820 0.009 0.000 1.969 216 A HA -0.031 4.270 4.320 -0.031 0.000 0.218 216 A C 2.394 179.968 177.584 -0.017 0.000 1.169 216 A CA 1.876 53.902 52.037 -0.019 0.000 0.635 216 A CB -0.684 18.295 19.000 -0.034 0.000 0.810 216 A HN 0.488 nan 8.150 nan 0.000 0.445 217 S N -0.727 114.971 115.700 -0.003 0.000 2.387 217 S HA -0.104 4.347 4.470 -0.031 0.000 0.226 217 S C 2.030 176.637 174.600 0.011 0.000 1.026 217 S CA 1.264 59.463 58.200 -0.002 0.000 0.972 217 S CB -0.206 62.994 63.200 0.001 0.000 0.814 217 S HN 0.451 nan 8.310 nan 0.000 0.477 218 K N 1.684 122.099 120.400 0.025 0.000 2.057 218 K HA 0.100 4.402 4.320 -0.031 0.000 0.207 218 K C 2.289 178.925 176.600 0.060 0.000 1.049 218 K CA 1.280 57.594 56.287 0.044 0.000 0.931 218 K CB -1.098 31.436 32.500 0.057 0.000 0.714 218 K HN 0.421 nan 8.250 nan 0.000 0.440 219 A N 1.414 124.271 122.820 0.062 0.000 1.902 219 A HA -0.060 4.241 4.320 -0.031 0.000 0.217 219 A C 2.414 180.014 177.584 0.026 0.000 1.181 219 A CA 2.070 54.152 52.037 0.074 0.000 0.623 219 A CB -0.587 18.440 19.000 0.044 0.000 0.818 219 A HN 0.296 nan 8.150 nan 0.000 0.443 220 A N -0.545 122.271 122.820 -0.006 0.000 1.930 220 A HA 0.187 4.488 4.320 -0.031 0.000 0.217 220 A C 2.379 179.964 177.584 0.002 0.000 1.175 220 A CA 1.759 53.787 52.037 -0.016 0.000 0.627 220 A CB -1.284 17.700 19.000 -0.027 0.000 0.815 220 A HN 0.686 nan 8.150 nan 0.000 0.443 221 G N -0.328 108.478 108.800 0.011 0.000 2.418 221 G HA2 -0.001 3.940 3.960 -0.031 0.000 0.217 221 G HA3 -0.001 3.940 3.960 -0.031 0.000 0.217 221 G C 1.755 176.666 174.900 0.019 0.000 1.158 221 G CA 1.431 46.539 45.100 0.014 0.000 0.771 221 G HN 0.766 nan 8.290 nan 0.000 0.545 222 A N 0.133 122.972 122.820 0.032 0.000 1.908 222 A HA 0.029 4.330 4.320 -0.031 0.000 0.218 222 A C 2.597 180.195 177.584 0.023 0.000 1.181 222 A CA 1.954 54.011 52.037 0.034 0.000 0.627 222 A CB -0.676 18.359 19.000 0.059 0.000 0.818 222 A HN 0.278 nan 8.150 nan 0.000 0.445 223 V N 0.887 120.815 119.914 0.023 0.000 2.427 223 V HA -0.210 3.892 4.120 -0.031 0.000 0.248 223 V C 2.966 179.066 176.094 0.009 0.000 1.051 223 V CA 2.248 64.557 62.300 0.015 0.000 1.048 223 V CB -0.748 31.080 31.823 0.008 0.000 0.666 223 V HN 0.829 nan 8.190 nan 0.000 0.456 224 S N 1.206 116.910 115.700 0.008 0.000 2.402 224 S HA -0.042 4.410 4.470 -0.031 0.000 0.229 224 S C 1.919 176.523 174.600 0.006 0.000 1.021 224 S CA 1.060 59.264 58.200 0.006 0.000 0.974 224 S CB -0.418 62.784 63.200 0.003 0.000 0.800 224 S HN 0.544 nan 8.310 nan 0.000 0.484 225 A N 1.151 123.975 122.820 0.007 0.000 2.235 225 A HA 0.488 4.790 4.320 -0.031 0.000 0.208 225 A C 0.865 178.451 177.584 0.004 0.000 1.172 225 A CA 0.494 52.534 52.037 0.006 0.000 0.786 225 A CB -0.725 18.279 19.000 0.006 0.000 0.804 225 A HN 1.065 nan 8.150 nan 0.000 0.479 226 V N -3.123 116.794 119.914 0.005 0.000 3.007 226 V HA 0.764 4.866 4.120 -0.031 0.000 0.311 226 V C -0.108 175.990 176.094 0.005 0.000 1.120 226 V CA -0.346 61.956 62.300 0.003 0.000 0.980 226 V CB 1.335 33.159 31.823 0.001 0.000 1.033 226 V HN 0.427 nan 8.190 nan 0.000 0.429 227 S N 1.946 117.649 115.700 0.005 0.000 2.686 227 S HA 0.616 5.067 4.470 -0.031 0.000 0.270 227 S C 1.326 175.929 174.600 0.005 0.000 1.194 227 S CA 0.107 58.311 58.200 0.007 0.000 0.990 227 S CB 1.011 64.216 63.200 0.008 0.000 1.029 227 S HN 1.782 nan 8.310 nan 0.000 0.560 228 G N 0.214 109.017 108.800 0.005 0.000 2.402 228 G HA2 -0.092 3.849 3.960 -0.031 0.000 0.216 228 G HA3 -0.092 3.849 3.960 -0.031 0.000 0.216 228 G C 1.062 175.964 174.900 0.004 0.000 1.162 228 G CA 0.689 45.789 45.100 -0.001 0.000 0.777 228 G HN 0.731 nan 8.290 nan 0.000 0.539 229 E N 0.767 120.971 120.200 0.008 0.000 2.058 229 E HA -0.142 4.190 4.350 -0.031 0.000 0.194 229 E C 2.634 179.239 176.600 0.008 0.000 0.997 229 E CA 1.280 57.686 56.400 0.011 0.000 0.801 229 E CB -0.362 29.345 29.700 0.011 0.000 0.746 229 E HN 0.551 nan 8.360 nan 0.000 0.450 230 Q N -0.178 119.625 119.800 0.005 0.000 2.096 230 Q HA -0.124 4.198 4.340 -0.031 0.000 0.204 230 Q C 2.296 178.296 176.000 -0.001 0.000 0.982 230 Q CA 1.276 57.080 55.803 0.001 0.000 0.850 230 Q CB -0.216 28.521 28.738 -0.001 0.000 0.901 230 Q HN 0.351 nan 8.270 nan 0.000 0.422 231 I N 0.377 120.948 120.570 0.002 0.000 2.315 231 I HA -0.264 3.888 4.170 -0.031 0.000 0.248 231 I C 2.279 178.401 176.117 0.009 0.000 1.117 231 I CA 0.769 62.071 61.300 0.003 0.000 1.404 231 I CB -0.209 37.795 38.000 0.007 0.000 1.071 231 I HN 0.244 nan 8.210 nan 0.000 0.419 232 L N -0.067 121.163 121.223 0.012 0.000 2.017 232 L HA -0.247 4.075 4.340 -0.031 0.000 0.208 232 L C 2.774 179.655 176.870 0.017 0.000 1.073 232 L CA 1.670 56.523 54.840 0.021 0.000 0.745 232 L CB -0.264 41.810 42.059 0.025 0.000 0.894 232 L HN 0.254 nan 8.230 nan 0.000 0.432 233 S N -0.627 115.079 115.700 0.010 0.000 2.370 233 S HA -0.202 4.249 4.470 -0.031 0.000 0.226 233 S C 2.054 176.654 174.600 -0.001 0.000 1.033 233 S CA 1.308 59.512 58.200 0.005 0.000 1.011 233 S CB -0.141 63.060 63.200 0.002 0.000 0.852 233 S HN 0.548 nan 8.310 nan 0.000 0.457 234 A N 1.008 123.825 122.820 -0.006 0.000 1.978 234 A HA -0.013 4.288 4.320 -0.031 0.000 0.220 234 A C 2.074 179.651 177.584 -0.012 0.000 1.170 234 A CA 1.486 53.514 52.037 -0.016 0.000 0.636 234 A CB -0.659 18.325 19.000 -0.026 0.000 0.810 234 A HN 0.645 nan 8.150 nan 0.000 0.448 235 I N -0.765 119.806 120.570 0.002 0.000 2.406 235 I HA -0.152 3.999 4.170 -0.031 0.000 0.249 235 I C 2.269 178.392 176.117 0.009 0.000 1.122 235 I CA 0.705 62.011 61.300 0.010 0.000 1.431 235 I CB -0.239 37.778 38.000 0.028 0.000 1.087 235 I HN 0.135 nan 8.210 nan 0.000 0.424 236 V N 0.679 120.600 119.914 0.010 0.000 2.287 236 V HA -0.296 3.806 4.120 -0.031 0.000 0.248 236 V C 2.512 178.606 176.094 0.001 0.000 1.053 236 V CA 2.537 64.842 62.300 0.008 0.000 1.027 236 V CB -1.045 30.784 31.823 0.010 0.000 0.646 236 V HN 0.462 nan 8.190 nan 0.000 0.447 237 T N 0.346 114.897 114.554 -0.004 0.000 2.746 237 T HA -0.131 4.201 4.350 -0.031 0.000 0.267 237 T C 2.093 176.786 174.700 -0.012 0.000 1.039 237 T CA 1.534 63.628 62.100 -0.009 0.000 1.142 237 T CB -0.465 68.395 68.868 -0.014 0.000 0.866 237 T HN 0.570 nan 8.240 nan 0.000 0.444 238 A N 1.693 124.505 122.820 -0.014 0.000 1.908 238 A HA 0.060 4.362 4.320 -0.031 0.000 0.218 238 A C 2.642 180.221 177.584 -0.009 0.000 1.181 238 A CA 1.912 53.940 52.037 -0.016 0.000 0.627 238 A CB -1.168 17.822 19.000 -0.017 0.000 0.818 238 A HN 0.520 nan 8.150 nan 0.000 0.445 239 A N -0.653 122.164 122.820 -0.003 0.000 2.076 239 A HA -0.173 4.129 4.320 -0.031 0.000 0.220 239 A C 1.589 179.171 177.584 -0.004 0.000 1.160 239 A CA 1.708 53.744 52.037 -0.002 0.000 0.653 239 A CB -0.402 18.597 19.000 -0.000 0.000 0.801 239 A HN 0.539 nan 8.150 nan 0.000 0.455 240 D N -0.406 119.990 120.400 -0.006 0.000 2.350 240 D HA 0.289 4.910 4.640 -0.031 0.000 0.213 240 D C 1.025 177.321 176.300 -0.007 0.000 1.031 240 D CA 0.674 54.670 54.000 -0.006 0.000 0.861 240 D CB 0.034 40.831 40.800 -0.006 0.000 0.926 240 D HN 0.459 nan 8.370 nan 0.000 0.520 241 A N 0.617 123.432 122.820 -0.009 0.000 2.409 241 A HA 0.404 4.706 4.320 -0.031 0.000 0.246 241 A C 1.256 178.836 177.584 -0.007 0.000 1.099 241 A CA 0.540 52.571 52.037 -0.010 0.000 0.789 241 A CB 0.626 19.618 19.000 -0.013 0.000 1.053 241 A HN 0.152 nan 8.150 nan 0.000 0.503 242 A N -0.374 122.443 122.820 -0.007 0.000 2.085 242 A HA 0.300 4.602 4.320 -0.031 0.000 0.208 242 A C 0.519 178.101 177.584 -0.003 0.000 1.191 242 A CA 0.619 52.653 52.037 -0.004 0.000 0.799 242 A CB -0.111 18.886 19.000 -0.004 0.000 0.877 242 A HN 0.729 nan 8.150 nan 0.000 0.473 243 E N 1.231 121.429 120.200 -0.004 0.000 2.127 243 E HA 0.270 4.602 4.350 -0.031 0.000 0.262 243 E C -0.110 176.489 176.600 -0.001 0.000 1.144 243 E CA -0.028 56.371 56.400 -0.002 0.000 1.144 243 E CB 0.215 29.914 29.700 -0.003 0.000 1.297 243 E HN 0.530 nan 8.360 nan 0.000 0.469 244 Q N 0.423 120.223 119.800 0.001 0.000 2.280 244 Q HA 0.060 4.382 4.340 -0.031 0.000 0.202 244 Q C -0.049 175.957 176.000 0.010 0.000 0.903 244 Q CA 0.081 55.886 55.803 0.004 0.000 0.948 244 Q CB 0.498 29.238 28.738 0.003 0.000 1.058 244 Q HN 0.421 nan 8.270 nan 0.000 0.493 245 D N 0.281 120.687 120.400 0.011 0.000 2.283 245 D HA 0.181 4.802 4.640 -0.031 0.000 0.248 245 D C 0.110 176.423 176.300 0.022 0.000 1.072 245 D CA 0.002 54.011 54.000 0.015 0.000 0.929 245 D CB 1.239 42.047 40.800 0.013 0.000 1.182 245 D HN 0.153 nan 8.370 nan 0.000 0.433 246 G N 1.708 110.525 108.800 0.028 0.000 2.353 246 G HA2 0.177 4.119 3.960 -0.031 0.000 0.239 246 G HA3 0.177 4.119 3.960 -0.031 0.000 0.239 246 G C -0.290 174.633 174.900 0.039 0.000 1.295 246 G CA 0.141 45.265 45.100 0.040 0.000 0.884 246 G HN 0.397 nan 8.290 nan 0.000 0.537 247 K N 0.929 121.360 120.400 0.051 0.000 2.527 247 K HA 0.243 4.545 4.320 -0.031 0.000 0.260 247 K C -0.198 176.442 176.600 0.067 0.000 0.937 247 K CA -1.005 55.311 56.287 0.049 0.000 0.826 247 K CB 2.688 35.211 32.500 0.039 0.000 1.359 247 K HN 0.736 nan 8.250 nan 0.000 0.434 248 K N 0.667 121.102 120.400 0.058 0.000 2.336 248 K HA 0.091 4.393 4.320 -0.031 0.000 0.262 248 K C -2.110 174.531 176.600 0.068 0.000 0.992 248 K CA -0.999 55.325 56.287 0.061 0.000 0.927 248 K CB 0.196 32.722 32.500 0.044 0.000 0.956 248 K HN 0.064 nan 8.250 nan 0.000 0.495 249 P HA -0.201 nan 4.420 nan 0.000 0.217 249 P C 0.362 177.714 177.300 0.088 0.000 1.151 249 P CA 1.532 64.634 63.100 0.003 0.000 0.849 249 P CB 0.100 31.638 31.700 -0.270 0.000 0.787 250 E N -0.717 119.502 120.200 0.032 0.000 2.268 250 E HA -0.139 4.192 4.350 -0.031 0.000 0.195 250 E C 1.568 178.197 176.600 0.048 0.000 0.995 250 E CA 1.007 57.427 56.400 0.034 0.000 0.836 250 E CB -0.384 29.320 29.700 0.008 0.000 0.763 250 E HN 0.470 nan 8.360 nan 0.000 0.491 251 E N -0.181 120.051 120.200 0.053 0.000 2.434 251 E HA 0.273 4.604 4.350 -0.031 0.000 0.207 251 E C 0.209 176.831 176.600 0.037 0.000 0.929 251 E CA 0.075 56.499 56.400 0.039 0.000 1.001 251 E CB 0.557 30.275 29.700 0.029 0.000 1.016 251 E HN 0.113 nan 8.360 nan 0.000 0.502 252 A N 1.795 124.649 122.820 0.057 0.000 2.565 252 A HA -0.045 4.256 4.320 -0.031 0.000 0.237 252 A C 0.642 178.218 177.584 -0.013 0.000 1.053 252 A CA 0.620 52.674 52.037 0.028 0.000 0.755 252 A CB 0.236 19.263 19.000 0.045 0.000 0.980 252 A HN 0.097 nan 8.150 nan 0.000 0.506 253 K N 0.441 120.821 120.400 -0.032 0.000 2.402 253 K HA 0.083 4.384 4.320 -0.031 0.000 0.204 253 K C -0.378 176.179 176.600 -0.072 0.000 1.056 253 K CA 0.532 56.790 56.287 -0.048 0.000 1.069 253 K CB 0.252 32.735 32.500 -0.028 0.000 0.888 253 K HN 0.949 nan 8.250 nan 0.000 0.546 254 N N -1.589 117.063 118.700 -0.080 0.000 2.396 254 N HA 0.196 4.918 4.740 -0.031 0.000 0.275 254 N C -2.571 172.873 175.510 -0.109 0.000 1.218 254 N CA -1.543 51.455 53.050 -0.087 0.000 0.812 254 N CB 1.613 40.070 38.487 -0.050 0.000 1.592 254 N HN -0.361 nan 8.380 nan 0.000 0.480 255 P HA -0.117 nan 4.420 nan 0.000 0.219 255 P C 1.015 178.293 177.300 -0.037 0.000 1.146 255 P CA 1.083 64.116 63.100 -0.111 0.000 0.808 255 P CB 0.365 32.014 31.700 -0.085 0.000 0.779 256 I N 0.081 120.642 120.570 -0.016 0.000 2.202 256 I HA -0.190 3.962 4.170 -0.031 0.000 0.242 256 I C 2.588 178.717 176.117 0.021 0.000 1.091 256 I CA 1.413 62.721 61.300 0.013 0.000 1.368 256 I CB -0.780 37.225 38.000 0.008 0.000 1.058 256 I HN -0.083 nan 8.210 nan 0.000 0.410 257 A N 0.643 123.466 122.820 0.005 0.000 1.969 257 A HA -0.093 4.209 4.320 -0.031 0.000 0.218 257 A C 2.486 180.092 177.584 0.038 0.000 1.169 257 A CA 1.715 53.762 52.037 0.017 0.000 0.635 257 A CB -0.625 18.377 19.000 0.004 0.000 0.810 257 A HN 0.436 nan 8.150 nan 0.000 0.445 258 A N -0.240 122.587 122.820 0.010 0.000 1.897 258 A HA 0.288 4.589 4.320 -0.031 0.000 0.215 258 A C 2.474 180.140 177.584 0.136 0.000 1.181 258 A CA 1.678 53.730 52.037 0.025 0.000 0.620 258 A CB -0.906 18.006 19.000 -0.146 0.000 0.821 258 A HN 0.940 nan 8.150 nan 0.000 0.443 259 A N 0.129 123.044 122.820 0.157 0.000 1.902 259 A HA -0.072 4.230 4.320 -0.031 0.000 0.217 259 A C 2.115 179.821 177.584 0.204 0.000 1.181 259 A CA 1.520 53.733 52.037 0.292 0.000 0.623 259 A CB -0.603 18.515 19.000 0.196 0.000 0.818 259 A HN 0.483 nan 8.150 nan 0.000 0.443 260 I N -1.031 119.612 120.570 0.121 0.000 2.179 260 I HA 0.033 4.185 4.170 -0.031 0.000 0.242 260 I C 1.573 177.745 176.117 0.091 0.000 1.088 260 I CA 1.019 62.367 61.300 0.079 0.000 1.357 260 I CB -0.842 37.190 38.000 0.052 0.000 1.051 260 I HN 0.590 nan 8.210 nan 0.000 0.409 261 G N 0.933 109.804 108.800 0.119 0.000 2.760 261 G HA2 -0.200 3.741 3.960 -0.031 0.000 0.246 261 G HA3 -0.200 3.741 3.960 -0.031 0.000 0.246 261 G C -1.021 173.923 174.900 0.073 0.000 1.359 261 G CA -0.183 44.991 45.100 0.123 0.000 0.861 261 G HN 0.379 nan 8.290 nan 0.000 0.541 262 D N -0.922 119.519 120.400 0.068 0.000 2.581 262 D HA 0.390 5.012 4.640 -0.031 0.000 0.232 262 D C 1.166 177.488 176.300 0.036 0.000 1.143 262 D CA -0.761 53.267 54.000 0.046 0.000 0.881 262 D CB 1.570 42.397 40.800 0.045 0.000 1.500 262 D HN 0.397 nan 8.370 nan 0.000 0.458 263 K N 0.648 121.063 120.400 0.025 0.000 2.211 263 K HA -0.066 4.236 4.320 -0.031 0.000 0.203 263 K C 0.717 177.329 176.600 0.019 0.000 1.050 263 K CA 0.786 57.084 56.287 0.017 0.000 0.945 263 K CB 0.235 32.742 32.500 0.011 0.000 0.732 263 K HN 0.354 nan 8.250 nan 0.000 0.451 264 D N 0.333 120.748 120.400 0.024 0.000 2.348 264 D HA -0.005 4.617 4.640 -0.031 0.000 0.216 264 D C 1.116 177.438 176.300 0.036 0.000 0.970 264 D CA 0.892 54.908 54.000 0.027 0.000 0.889 264 D CB -0.069 40.747 40.800 0.027 0.000 0.912 264 D HN 0.321 nan 8.370 nan 0.000 0.524 265 G N -0.286 108.539 108.800 0.042 0.000 2.645 265 G HA2 0.149 4.091 3.960 -0.031 0.000 0.246 265 G HA3 0.149 4.091 3.960 -0.031 0.000 0.246 265 G C 0.348 175.288 174.900 0.066 0.000 1.322 265 G CA -0.178 44.956 45.100 0.057 0.000 0.898 265 G HN 0.813 nan 8.290 nan 0.000 0.573 266 G N -3.183 105.671 108.800 0.090 0.000 2.313 266 G HA2 0.824 4.766 3.960 -0.031 0.000 0.296 266 G HA3 0.824 4.766 3.960 -0.031 0.000 0.296 266 G C -0.056 174.873 174.900 0.048 0.000 1.356 266 G CA 1.011 46.151 45.100 0.066 0.000 0.833 266 G HN 2.250 nan 8.290 nan 0.000 0.552 267 A N -0.602 122.158 122.820 -0.100 0.000 3.637 267 A HA 0.818 5.119 4.320 -0.031 0.000 0.192 267 A C 0.652 178.110 177.584 -0.211 0.000 1.783 267 A CA 0.188 52.092 52.037 -0.222 0.000 1.891 267 A CB -0.508 18.224 19.000 -0.446 0.000 1.430 267 A HN 0.741 nan 8.150 nan 0.000 0.460 268 E N -0.600 119.483 120.200 -0.194 0.000 2.425 268 E HA 0.200 4.532 4.350 -0.031 0.000 0.258 268 E C -1.322 175.176 176.600 -0.171 0.000 1.151 268 E CA -0.043 56.252 56.400 -0.175 0.000 0.958 268 E CB 0.152 29.807 29.700 -0.074 0.000 0.968 268 E HN 0.326 nan 8.360 nan 0.000 0.451 269 F N 0.776 120.702 119.950 -0.039 0.000 2.472 269 F HA 0.166 4.675 4.527 -0.031 0.000 0.364 269 F C 1.355 177.128 175.800 -0.046 0.000 1.090 269 F CA 0.097 58.060 58.000 -0.061 0.000 1.188 269 F CB 0.988 39.937 39.000 -0.086 0.000 1.105 269 F HN 0.554 nan 8.300 nan 0.000 0.536 270 G N 2.424 111.305 108.800 0.136 0.000 2.595 270 G HA2 -0.015 3.927 3.960 -0.031 0.000 0.213 270 G HA3 -0.015 3.927 3.960 -0.031 0.000 0.213 270 G C 0.561 175.491 174.900 0.050 0.000 1.141 270 G CA -0.077 45.062 45.100 0.066 0.000 0.806 270 G HN 0.365 nan 8.290 nan 0.000 0.530 271 Q N 0.999 120.830 119.800 0.052 0.000 2.354 271 Q HA 0.152 4.474 4.340 -0.031 0.000 0.244 271 Q C 0.390 176.390 176.000 -0.000 0.000 0.969 271 Q CA -0.228 55.584 55.803 0.016 0.000 0.885 271 Q CB 1.198 29.938 28.738 0.003 0.000 1.241 271 Q HN 0.176 nan 8.270 nan 0.000 0.461 272 D N 1.011 121.405 120.400 -0.010 0.000 2.224 272 D HA -0.080 4.542 4.640 -0.031 0.000 0.205 272 D C -0.034 176.243 176.300 -0.038 0.000 0.965 272 D CA 0.811 54.801 54.000 -0.018 0.000 0.852 272 D CB 0.505 41.297 40.800 -0.013 0.000 0.947 272 D HN 0.489 nan 8.370 nan 0.000 0.494 276 K N 2.318 122.672 120.400 -0.077 0.000 2.355 276 K HA 0.050 4.352 4.320 -0.031 0.000 0.270 276 K C 0.176 176.739 176.600 -0.063 0.000 1.003 276 K CA 0.018 56.271 56.287 -0.057 0.000 0.957 276 K CB 0.544 33.009 32.500 -0.059 0.000 0.939 276 K HN 0.096 nan 8.250 nan 0.000 0.482 277 D N 2.076 122.457 120.400 -0.031 0.000 2.149 277 D HA -0.182 4.440 4.640 -0.031 0.000 0.198 277 D C 1.242 177.525 176.300 -0.028 0.000 0.990 277 D CA 1.523 55.511 54.000 -0.019 0.000 0.839 277 D CB 0.016 40.814 40.800 -0.004 0.000 0.948 277 D HN 0.632 nan 8.370 nan 0.000 0.460 278 D N 0.349 120.728 120.400 -0.035 0.000 2.224 278 D HA -0.138 4.484 4.640 -0.031 0.000 0.205 278 D C 1.764 178.031 176.300 -0.055 0.000 0.965 278 D CA 0.748 54.729 54.000 -0.033 0.000 0.852 278 D CB -0.388 40.397 40.800 -0.026 0.000 0.947 278 D HN 0.104 nan 8.370 nan 0.000 0.494 279 Q N 0.359 120.102 119.800 -0.095 0.000 2.096 279 Q HA 0.089 4.410 4.340 -0.031 0.000 0.197 279 Q C 2.705 178.579 176.000 -0.210 0.000 0.964 279 Q CA 0.470 56.181 55.803 -0.152 0.000 0.838 279 Q CB -0.094 28.523 28.738 -0.201 0.000 0.906 279 Q HN 0.431 nan 8.270 nan 0.000 0.444 280 I N 0.971 121.413 120.570 -0.213 0.000 2.142 280 I HA -0.245 3.906 4.170 -0.031 0.000 0.240 280 I C 2.352 178.465 176.117 -0.007 0.000 1.078 280 I CA 1.128 62.316 61.300 -0.186 0.000 1.343 280 I CB -0.494 37.479 38.000 -0.044 0.000 1.046 280 I HN 0.058 nan 8.210 nan 0.000 0.405 281 A N 0.715 123.540 122.820 0.010 0.000 1.978 281 A HA -0.170 4.131 4.320 -0.031 0.000 0.220 281 A C 2.488 180.105 177.584 0.054 0.000 1.170 281 A CA 1.934 53.998 52.037 0.045 0.000 0.636 281 A CB -0.706 18.306 19.000 0.021 0.000 0.810 281 A HN 0.470 nan 8.150 nan 0.000 0.448 282 A N -0.324 122.506 122.820 0.017 0.000 1.897 282 A HA 0.281 4.582 4.320 -0.031 0.000 0.215 282 A C 2.483 180.106 177.584 0.066 0.000 1.181 282 A CA 1.681 53.733 52.037 0.026 0.000 0.620 282 A CB -0.930 18.062 19.000 -0.013 0.000 0.821 282 A HN 1.002 nan 8.150 nan 0.000 0.443 283 A N 0.042 122.887 122.820 0.041 0.000 1.933 283 A HA -0.075 4.227 4.320 -0.031 0.000 0.218 283 A C 2.112 179.936 177.584 0.399 0.000 1.175 283 A CA 1.504 53.610 52.037 0.115 0.000 0.628 283 A CB -0.572 18.346 19.000 -0.137 0.000 0.814 283 A HN 0.495 nan 8.150 nan 0.000 0.444 284 I N -0.471 120.355 120.570 0.426 0.000 2.163 284 I HA -0.258 3.894 4.170 -0.031 0.000 0.240 284 I C 2.999 179.320 176.117 0.340 0.000 1.081 284 I CA 1.103 62.709 61.300 0.508 0.000 1.353 284 I CB -0.393 37.800 38.000 0.323 0.000 1.054 284 I HN 0.362 nan 8.210 nan 0.000 0.407 285 A N 0.766 123.705 122.820 0.198 0.000 1.933 285 A HA -0.149 4.153 4.320 -0.031 0.000 0.218 285 A C 2.300 179.969 177.584 0.141 0.000 1.175 285 A CA 1.331 53.448 52.037 0.133 0.000 0.628 285 A CB -0.792 18.252 19.000 0.073 0.000 0.814 285 A HN 0.367 nan 8.150 nan 0.000 0.444 286 L N -1.302 120.010 121.223 0.149 0.000 2.056 286 L HA -0.167 4.155 4.340 -0.031 0.000 0.207 286 L C 2.780 179.729 176.870 0.132 0.000 1.078 286 L CA 1.745 56.662 54.840 0.128 0.000 0.749 286 L CB -0.329 41.798 42.059 0.113 0.000 0.901 286 L HN 0.441 nan 8.230 nan 0.000 0.433 287 R N 0.407 121.017 120.500 0.182 0.000 2.081 287 R HA -0.045 4.277 4.340 -0.031 0.000 0.235 287 R C 1.302 177.627 176.300 0.041 0.000 1.131 287 R CA 1.023 57.171 56.100 0.080 0.000 0.960 287 R CB -0.668 29.657 30.300 0.041 0.000 0.856 287 R HN 0.303 nan 8.270 nan 0.000 0.436 291 K N 1.000 121.413 120.400 0.020 0.000 2.448 291 K HA 0.238 4.540 4.320 -0.031 0.000 0.278 291 K C -0.420 176.173 176.600 -0.013 0.000 1.009 291 K CA 1.048 57.340 56.287 0.008 0.000 0.995 291 K CB 0.090 32.598 32.500 0.015 0.000 0.917 291 K HN 0.615 nan 8.250 nan 0.000 0.481 292 D N 1.141 121.526 120.400 -0.025 0.000 3.046 292 D HA -0.142 4.480 4.640 -0.031 0.000 0.210 292 D C 0.028 176.275 176.300 -0.088 0.000 1.124 292 D CA 1.623 55.596 54.000 -0.045 0.000 0.986 292 D CB -1.319 39.461 40.800 -0.032 0.000 1.118 292 D HN 0.786 nan 8.370 nan 0.000 0.416 293 G N 0.648 109.385 108.800 -0.106 0.000 2.365 293 G HA2 0.436 4.377 3.960 -0.031 0.000 0.293 293 G HA3 0.436 4.377 3.960 -0.031 0.000 0.293 293 G C 0.081 174.775 174.900 -0.343 0.000 1.128 293 G CA -0.199 44.775 45.100 -0.210 0.000 0.971 293 G HN 0.050 nan 8.290 nan 0.000 0.422 294 K N 1.136 121.253 120.400 -0.472 0.000 2.444 294 K HA 0.554 4.856 4.320 -0.031 0.000 0.252 294 K C -1.464 174.657 176.600 -0.798 0.000 0.993 294 K CA -0.793 55.195 56.287 -0.498 0.000 0.847 294 K CB 2.233 34.608 32.500 -0.208 0.000 1.340 294 K HN 0.341 nan 8.250 nan 0.000 0.446 295 F N 1.039 120.893 119.950 -0.159 0.000 2.444 295 F HA 0.504 5.012 4.527 -0.032 0.000 0.342 295 F C 0.180 175.904 175.800 -0.127 0.000 1.121 295 F CA -0.789 57.089 58.000 -0.204 0.000 0.997 295 F CB 1.783 40.666 39.000 -0.195 0.000 1.130 295 F HN 0.482 nan 8.300 nan 0.000 0.454 296 A N 3.021 125.843 122.820 0.004 0.000 2.312 296 A HA 0.893 5.194 4.320 -0.031 0.000 0.326 296 A C -0.626 176.972 177.584 0.023 0.000 1.172 296 A CA -0.595 51.444 52.037 0.003 0.000 0.821 296 A CB 1.040 20.025 19.000 -0.025 0.000 1.166 296 A HN 0.846 nan 8.150 nan 0.000 0.493 297 V N -0.535 119.387 119.914 0.013 0.000 3.130 297 V HA 0.641 4.742 4.120 -0.031 0.000 0.310 297 V C -0.400 175.690 176.094 -0.006 0.000 1.158 297 V CA -1.330 60.976 62.300 0.011 0.000 1.029 297 V CB 1.360 33.191 31.823 0.012 0.000 1.057 297 V HN 0.891 nan 8.190 nan 0.000 0.436 298 K N 0.858 121.251 120.400 -0.011 0.000 2.219 298 K HA 0.325 4.627 4.320 -0.031 0.000 0.258 298 K C -0.580 176.010 176.600 -0.017 0.000 1.008 298 K CA -0.147 56.124 56.287 -0.025 0.000 0.928 298 K CB 0.169 32.653 32.500 -0.028 0.000 0.983 298 K HN 0.953 nan 8.250 nan 0.000 0.484 299 D N -0.286 120.101 120.400 -0.021 0.000 2.414 299 D HA 0.253 4.875 4.640 -0.031 0.000 0.242 299 D C 0.914 177.207 176.300 -0.011 0.000 1.129 299 D CA 0.045 54.036 54.000 -0.015 0.000 0.885 299 D CB 0.529 41.319 40.800 -0.016 0.000 1.198 299 D HN 0.698 nan 8.370 nan 0.000 0.437 300 G N 0.704 109.499 108.800 -0.008 0.000 2.143 300 G HA2 -0.286 3.655 3.960 -0.031 0.000 0.249 300 G HA3 -0.286 3.655 3.960 -0.031 0.000 0.249 300 G C 0.767 175.664 174.900 -0.005 0.000 0.981 300 G CA 0.099 45.196 45.100 -0.006 0.000 0.665 300 G HN 0.504 nan 8.290 nan 0.000 0.528 301 E N -0.682 119.515 120.200 -0.004 0.000 2.441 301 E HA 0.132 4.463 4.350 -0.031 0.000 0.212 301 E C 2.063 178.662 176.600 -0.002 0.000 0.840 301 E CA 0.495 56.894 56.400 -0.002 0.000 1.143 301 E CB 0.009 29.709 29.700 -0.000 0.000 1.153 301 E HN 0.540 nan 8.360 nan 0.000 0.539 302 K N 1.823 122.222 120.400 -0.002 0.000 2.015 302 K HA -0.256 4.046 4.320 -0.031 0.000 0.220 302 K C 1.489 178.087 176.600 -0.003 0.000 1.055 302 K CA 2.326 58.612 56.287 -0.001 0.000 0.951 302 K CB 0.018 32.518 32.500 -0.000 0.000 0.725 302 K HN -0.105 nan 8.250 nan 0.000 0.449 303 E N 0.320 120.517 120.200 -0.004 0.000 2.267 303 E HA -0.169 4.163 4.350 -0.031 0.000 0.197 303 E C 1.804 178.400 176.600 -0.006 0.000 0.998 303 E CA 1.255 57.652 56.400 -0.005 0.000 0.830 303 E CB 0.002 29.699 29.700 -0.004 0.000 0.751 303 E HN 0.350 nan 8.360 nan 0.000 0.491 304 K N -0.504 119.893 120.400 -0.005 0.000 2.314 304 K HA 0.164 4.466 4.320 -0.031 0.000 0.198 304 K C 1.381 177.976 176.600 -0.008 0.000 1.045 304 K CA 0.851 57.135 56.287 -0.006 0.000 0.988 304 K CB 0.263 32.761 32.500 -0.003 0.000 0.783 304 K HN 0.148 nan 8.250 nan 0.000 0.484 305 A N -0.149 122.666 122.820 -0.009 0.000 2.390 305 A HA 0.095 4.397 4.320 -0.031 0.000 0.225 305 A C 1.455 179.025 177.584 -0.024 0.000 1.232 305 A CA -0.208 51.820 52.037 -0.014 0.000 0.964 305 A CB 0.056 19.052 19.000 -0.008 0.000 1.064 305 A HN 0.334 nan 8.150 nan 0.000 0.525 306 E N 0.593 120.782 120.200 -0.018 0.000 2.035 306 E HA -0.220 4.111 4.350 -0.031 0.000 0.204 306 E C 2.044 178.622 176.600 -0.037 0.000 1.025 306 E CA 1.731 58.118 56.400 -0.021 0.000 0.835 306 E CB -0.425 29.268 29.700 -0.011 0.000 0.764 306 E HN 0.474 nan 8.360 nan 0.000 0.457 307 G N 0.417 109.199 108.800 -0.030 0.000 2.505 307 G HA2 -0.336 3.605 3.960 -0.031 0.000 0.220 307 G HA3 -0.336 3.605 3.960 -0.031 0.000 0.220 307 G C 1.622 176.492 174.900 -0.049 0.000 1.145 307 G CA 1.421 46.500 45.100 -0.034 0.000 0.761 307 G HN 0.469 nan 8.290 nan 0.000 0.571 308 A N 0.394 123.184 122.820 -0.050 0.000 1.873 308 A HA 0.080 4.382 4.320 -0.031 0.000 0.215 308 A C 2.359 179.882 177.584 -0.101 0.000 1.186 308 A CA 1.630 53.631 52.037 -0.059 0.000 0.616 308 A CB -0.371 18.603 19.000 -0.044 0.000 0.823 308 A HN 0.437 nan 8.150 nan 0.000 0.442 309 I N -0.223 120.267 120.570 -0.133 0.000 2.353 309 I HA -0.128 4.023 4.170 -0.031 0.000 0.248 309 I C 2.124 178.055 176.117 -0.311 0.000 1.119 309 I CA 1.799 62.943 61.300 -0.261 0.000 1.417 309 I CB -0.375 37.447 38.000 -0.298 0.000 1.078 309 I HN 0.369 nan 8.210 nan 0.000 0.421 310 K N 0.172 120.463 120.400 -0.182 0.000 2.057 310 K HA -0.126 4.175 4.320 -0.031 0.000 0.207 310 K C 2.129 178.661 176.600 -0.113 0.000 1.049 310 K CA 1.486 57.696 56.287 -0.129 0.000 0.931 310 K CB -0.680 31.781 32.500 -0.064 0.000 0.714 310 K HN 0.461 nan 8.250 nan 0.000 0.440 311 G N 0.224 108.969 108.800 -0.093 0.000 2.422 311 G HA2 -0.232 3.709 3.960 -0.031 0.000 0.218 311 G HA3 -0.232 3.709 3.960 -0.031 0.000 0.218 311 G C 1.512 176.367 174.900 -0.075 0.000 1.146 311 G CA 0.881 45.941 45.100 -0.066 0.000 0.769 311 G HN 0.440 nan 8.290 nan 0.000 0.547 312 A N 1.229 123.981 122.820 -0.114 0.000 1.855 312 A HA 0.352 4.654 4.320 -0.031 0.000 0.215 312 A C 2.839 180.354 177.584 -0.114 0.000 1.191 312 A CA 2.125 54.097 52.037 -0.108 0.000 0.613 312 A CB -0.897 18.023 19.000 -0.134 0.000 0.829 312 A HN 0.740 nan 8.150 nan 0.000 0.442 313 A N -0.099 122.601 122.820 -0.200 0.000 1.883 313 A HA -0.209 4.093 4.320 -0.031 0.000 0.217 313 A C 1.932 179.486 177.584 -0.050 0.000 1.186 313 A CA 1.827 53.786 52.037 -0.129 0.000 0.624 313 A CB -0.605 18.288 19.000 -0.178 0.000 0.822 313 A HN 0.644 nan 8.150 nan 0.000 0.444 314 E N -0.366 119.796 120.200 -0.063 0.000 2.047 314 E HA -0.110 4.222 4.350 -0.031 0.000 0.191 314 E C 2.356 178.926 176.600 -0.050 0.000 0.987 314 E CA 1.320 57.688 56.400 -0.054 0.000 0.799 314 E CB -0.164 29.508 29.700 -0.047 0.000 0.752 314 E HN 0.563 nan 8.360 nan 0.000 0.449 315 S N 0.611 116.291 115.700 -0.033 0.000 2.368 315 S HA -0.156 4.296 4.470 -0.031 0.000 0.225 315 S C 2.096 176.681 174.600 -0.026 0.000 1.030 315 S CA 0.905 59.096 58.200 -0.015 0.000 0.999 315 S CB -0.198 63.001 63.200 -0.001 0.000 0.844 315 S HN 0.382 nan 8.310 nan 0.000 0.459 316 A N 0.884 123.690 122.820 -0.022 0.000 1.883 316 A HA -0.095 4.206 4.320 -0.031 0.000 0.217 316 A C 2.372 179.940 177.584 -0.027 0.000 1.186 316 A CA 1.850 53.883 52.037 -0.008 0.000 0.624 316 A CB -1.098 17.915 19.000 0.022 0.000 0.822 316 A HN 0.392 nan 8.150 nan 0.000 0.444 317 V N -0.008 119.880 119.914 -0.043 0.000 2.358 317 V HA -0.207 3.895 4.120 -0.031 0.000 0.246 317 V C 2.450 178.448 176.094 -0.160 0.000 1.047 317 V CA 2.261 64.510 62.300 -0.086 0.000 1.035 317 V CB -0.669 31.103 31.823 -0.086 0.000 0.658 317 V HN 0.608 nan 8.190 nan 0.000 0.452 318 R N -0.231 120.169 120.500 -0.167 0.000 2.105 318 R HA -0.155 4.167 4.340 -0.031 0.000 0.239 318 R C 2.447 178.637 176.300 -0.183 0.000 1.135 318 R CA 1.842 57.800 56.100 -0.235 0.000 0.967 318 R CB -0.325 29.838 30.300 -0.228 0.000 0.861 318 R HN 0.520 nan 8.270 nan 0.000 0.442 319 K N 0.157 120.497 120.400 -0.101 0.000 2.057 319 K HA -0.093 4.209 4.320 -0.031 0.000 0.206 319 K C 2.146 178.705 176.600 -0.068 0.000 1.050 319 K CA 1.269 57.520 56.287 -0.061 0.000 0.935 319 K CB -0.306 32.179 32.500 -0.024 0.000 0.715 319 K HN 0.052 nan 8.250 nan 0.000 0.439 320 V N 1.758 121.629 119.914 -0.072 0.000 2.307 320 V HA -0.200 3.901 4.120 -0.031 0.000 0.245 320 V C 1.879 177.915 176.094 -0.096 0.000 1.045 320 V CA 1.546 63.813 62.300 -0.054 0.000 1.024 320 V CB -0.239 31.568 31.823 -0.027 0.000 0.651 320 V HN 0.262 nan 8.190 nan 0.000 0.449 321 L N 0.521 121.611 121.223 -0.223 0.000 2.141 321 L HA 0.023 4.344 4.340 -0.031 0.000 0.209 321 L C 2.725 179.435 176.870 -0.266 0.000 1.094 321 L CA 1.491 56.082 54.840 -0.415 0.000 0.763 321 L CB -1.283 40.263 42.059 -0.855 0.000 0.908 321 L HN 0.513 nan 8.230 nan 0.000 0.437 322 G N -0.267 108.416 108.800 -0.196 0.000 2.408 322 G HA2 -0.198 3.744 3.960 -0.031 0.000 0.217 322 G HA3 -0.198 3.744 3.960 -0.031 0.000 0.217 322 G C 1.777 176.663 174.900 -0.022 0.000 1.150 322 G CA 0.754 45.795 45.100 -0.099 0.000 0.776 322 G HN 0.448 nan 8.290 nan 0.000 0.542 323 A N 0.632 123.439 122.820 -0.020 0.000 1.930 323 A HA 0.132 4.434 4.320 -0.031 0.000 0.217 323 A C 2.361 179.972 177.584 0.044 0.000 1.175 323 A CA 0.980 53.025 52.037 0.014 0.000 0.627 323 A CB -0.283 18.723 19.000 0.010 0.000 0.815 323 A HN 0.370 nan 8.150 nan 0.000 0.443 324 I N -0.500 120.107 120.570 0.062 0.000 2.226 324 I HA -0.215 3.937 4.170 -0.031 0.000 0.245 324 I C 2.541 178.748 176.117 0.150 0.000 1.100 324 I CA 1.692 63.069 61.300 0.129 0.000 1.374 324 I CB -0.576 37.551 38.000 0.211 0.000 1.057 324 I HN 0.244 nan 8.210 nan 0.000 0.413 325 T N 0.414 115.065 114.554 0.161 0.000 2.746 325 T HA -0.131 4.201 4.350 -0.031 0.000 0.267 325 T C 1.882 176.636 174.700 0.090 0.000 1.039 325 T CA 1.566 63.760 62.100 0.156 0.000 1.142 325 T CB -0.662 68.303 68.868 0.162 0.000 0.866 325 T HN 0.582 nan 8.240 nan 0.000 0.444 326 G N 1.196 110.036 108.800 0.066 0.000 2.402 326 G HA2 -0.118 3.824 3.960 -0.031 0.000 0.216 326 G HA3 -0.118 3.824 3.960 -0.031 0.000 0.216 326 G C 1.530 176.458 174.900 0.047 0.000 1.162 326 G CA 0.739 45.868 45.100 0.049 0.000 0.777 326 G HN 0.411 nan 8.290 nan 0.000 0.539 327 L N 0.781 122.036 121.223 0.052 0.000 1.994 327 L HA 0.029 4.350 4.340 -0.031 0.000 0.208 327 L C 2.723 179.622 176.870 0.048 0.000 1.071 327 L CA 1.521 56.389 54.840 0.048 0.000 0.745 327 L CB -0.451 41.639 42.059 0.053 0.000 0.892 327 L HN 0.256 nan 8.230 nan 0.000 0.431 328 I N -0.442 120.165 120.570 0.062 0.000 2.163 328 I HA -0.253 3.899 4.170 -0.031 0.000 0.243 328 I C 2.497 178.638 176.117 0.040 0.000 1.085 328 I CA 1.390 62.723 61.300 0.054 0.000 1.347 328 I CB -1.170 36.871 38.000 0.069 0.000 1.044 328 I HN 0.469 nan 8.210 nan 0.000 0.408 329 G N 0.426 109.252 108.800 0.043 0.000 2.469 329 G HA2 -0.261 3.681 3.960 -0.031 0.000 0.220 329 G HA3 -0.261 3.681 3.960 -0.031 0.000 0.220 329 G C 1.284 176.200 174.900 0.026 0.000 1.136 329 G CA 1.144 46.264 45.100 0.033 0.000 0.759 329 G HN 0.322 nan 8.290 nan 0.000 0.562 330 D N 0.792 121.209 120.400 0.028 0.000 2.137 330 D HA 0.047 4.669 4.640 -0.031 0.000 0.202 330 D C 2.876 179.187 176.300 0.019 0.000 0.970 330 D CA 1.011 55.025 54.000 0.022 0.000 0.837 330 D CB -0.460 40.353 40.800 0.022 0.000 0.981 330 D HN 0.285 nan 8.370 nan 0.000 0.475 331 A N 0.975 123.808 122.820 0.022 0.000 1.917 331 A HA -0.175 4.126 4.320 -0.031 0.000 0.219 331 A C 2.541 180.134 177.584 0.015 0.000 1.182 331 A CA 1.484 53.532 52.037 0.018 0.000 0.633 331 A CB -0.820 18.193 19.000 0.021 0.000 0.819 331 A HN 0.147 nan 8.150 nan 0.000 0.448 332 V N 0.820 120.743 119.914 0.015 0.000 2.307 332 V HA -0.235 3.867 4.120 -0.031 0.000 0.245 332 V C 3.026 179.126 176.094 0.010 0.000 1.045 332 V CA 2.334 64.641 62.300 0.011 0.000 1.024 332 V CB -0.981 30.848 31.823 0.011 0.000 0.651 332 V HN 0.834 nan 8.190 nan 0.000 0.449 333 S N 1.602 117.309 115.700 0.012 0.000 2.353 333 S HA -0.261 4.191 4.470 -0.031 0.000 0.222 333 S C 2.163 176.769 174.600 0.009 0.000 1.035 333 S CA 1.972 60.178 58.200 0.011 0.000 1.025 333 S CB -1.041 62.167 63.200 0.012 0.000 0.902 333 S HN 0.733 nan 8.310 nan 0.000 0.440 334 S N 1.765 117.471 115.700 0.010 0.000 2.419 334 S HA 0.083 4.534 4.470 -0.031 0.000 0.233 334 S C 2.001 176.605 174.600 0.007 0.000 1.016 334 S CA 0.903 59.109 58.200 0.009 0.000 0.974 334 S CB -1.329 61.877 63.200 0.009 0.000 0.786 334 S HN 0.710 nan 8.310 nan 0.000 0.492 335 G N 1.776 110.580 108.800 0.007 0.000 2.395 335 G HA2 0.094 4.036 3.960 -0.031 0.000 0.214 335 G HA3 0.094 4.036 3.960 -0.031 0.000 0.214 335 G C 1.435 176.338 174.900 0.005 0.000 1.177 335 G CA 0.588 45.691 45.100 0.006 0.000 0.794 335 G HN 0.499 nan 8.290 nan 0.000 0.532 336 L N -0.055 121.171 121.223 0.005 0.000 2.201 336 L HA 0.053 4.375 4.340 -0.031 0.000 0.212 336 L C 2.871 179.744 176.870 0.004 0.000 1.105 336 L CA 0.754 55.596 54.840 0.004 0.000 0.775 336 L CB -0.281 41.781 42.059 0.004 0.000 0.913 336 L HN 0.197 nan 8.230 nan 0.000 0.440 337 R N 0.411 120.914 120.500 0.005 0.000 2.090 337 R HA -0.147 4.175 4.340 -0.031 0.000 0.228 337 R C 2.405 178.707 176.300 0.004 0.000 1.110 337 R CA 0.907 57.010 56.100 0.005 0.000 0.973 337 R CB 0.012 30.316 30.300 0.006 0.000 0.869 337 R HN 0.064 nan 8.270 nan 0.000 0.440 338 K N 0.985 121.387 120.400 0.004 0.000 2.032 338 K HA -0.110 4.192 4.320 -0.031 0.000 0.209 338 K C 1.973 178.575 176.600 0.003 0.000 1.048 338 K CA 1.899 58.188 56.287 0.004 0.000 0.927 338 K CB -0.379 32.124 32.500 0.004 0.000 0.712 338 K HN 0.272 nan 8.250 nan 0.000 0.441 339 V N -1.952 117.963 119.914 0.003 0.000 2.667 339 V HA 0.022 4.124 4.120 -0.031 0.000 0.252 339 V C 2.264 178.359 176.094 0.002 0.000 1.065 339 V CA 1.868 64.169 62.300 0.002 0.000 1.083 339 V CB -1.234 30.590 31.823 0.002 0.000 0.692 339 V HN 0.242 nan 8.190 nan 0.000 0.468 340 G N 0.468 109.270 108.800 0.002 0.000 2.422 340 G HA2 -0.203 3.739 3.960 -0.031 0.000 0.218 340 G HA3 -0.203 3.739 3.960 -0.031 0.000 0.218 340 G C 1.157 176.058 174.900 0.002 0.000 1.146 340 G CA 1.046 46.148 45.100 0.002 0.000 0.769 340 G HN 0.569 nan 8.290 nan 0.000 0.547 341 D N 0.989 121.390 120.400 0.003 0.000 2.096 341 D HA -0.046 4.576 4.640 -0.031 0.000 0.200 341 D C 2.326 178.627 176.300 0.002 0.000 0.980 341 D CA 1.409 55.411 54.000 0.002 0.000 0.860 341 D CB -0.766 40.035 40.800 0.003 0.000 1.005 341 D HN 0.433 nan 8.370 nan 0.000 0.449 342 S N 0.000 115.701 115.700 0.002 0.000 2.498 342 S HA 0.000 4.452 4.470 -0.031 0.000 0.327 342 S CA 0.000 58.201 58.200 0.002 0.000 1.107 342 S CB 0.000 63.201 63.200 0.001 0.000 0.593 342 S HN 0.000 nan 8.310 nan 0.000 0.517