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 1vyh_1_O DATA FIRST_RESID 92 DATA SEQUENCE KEWIPRPPEK YALSGHRSPV TRVIFHPVFS VMVSASEDAT IKVWDYETGD DATA SEQUENCE FERTLKGHTD SVQDISFDHS GKLLASCSAD MTIKLWDFQG FECIRTMHGH DATA SEQUENCE DHNVSSVSIM PNGDHIVSAS RDKTIKMWEV QTGYCVKTFT GHREWVRMVR DATA SEQUENCE PNQDGTLIAS CSNDQTVRVW VVATKECKAE LREHRHVVEC ISWAPESSYS DATA SEQUENCE SISEATGSEX XXXXXXGPFL LSGSRDKTIK MWDVSTGMCL MTLVGHDNWV DATA SEQUENCE RGVLFHSGGK FILSCADDKT LRVWDYKNKR CMKTLNAHEH FVTSLDFHKT DATA SEQUENCE APYVVTGSVD QTVKVWE 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 92 K HA 0.000 nan 4.320 nan 0.000 0.191 92 K C 0.000 176.424 176.600 -0.294 0.000 0.988 92 K CA 0.000 56.140 56.287 -0.244 0.000 0.838 92 K CB 0.000 32.295 32.500 -0.342 0.000 1.064 93 E N 0.106 120.250 120.200 -0.094 0.000 2.461 93 E HA 0.502 4.852 4.350 0.001 0.000 0.263 93 E C -0.236 176.518 176.600 0.257 0.000 1.143 93 E CA 0.538 56.992 56.400 0.091 0.000 0.994 93 E CB 0.338 30.108 29.700 0.116 0.000 0.973 93 E HN 0.719 nan 8.360 nan 0.000 0.457 94 W N -0.579 121.006 121.300 0.475 0.000 3.107 94 W HA 0.556 5.216 4.660 0.001 0.000 0.331 94 W C -0.599 176.162 176.519 0.403 0.000 1.204 94 W CA -1.268 56.378 57.345 0.502 0.000 1.184 94 W CB 1.385 31.296 29.460 0.752 0.000 1.421 94 W HN 0.586 nan 8.180 nan 0.000 0.544 95 I N 5.589 126.467 120.570 0.513 0.000 2.297 95 I HA 0.151 4.321 4.170 0.001 0.000 0.291 95 I C -1.246 174.984 176.117 0.188 0.000 1.033 95 I CA -1.626 59.818 61.300 0.240 0.000 1.253 95 I CB 1.597 39.693 38.000 0.160 0.000 1.396 95 I HN 0.102 nan 8.210 nan 0.000 0.476 96 P HA 0.156 nan 4.420 nan 0.000 0.267 96 P C 0.068 177.433 177.300 0.108 0.000 1.289 96 P CA 0.200 63.347 63.100 0.078 0.000 0.866 96 P CB 0.272 31.849 31.700 -0.205 0.000 1.309 97 R N -1.295 119.281 120.500 0.126 0.000 1.889 97 R HA 0.430 4.771 4.340 0.001 0.000 0.134 97 R C -1.399 175.048 176.300 0.246 0.000 2.065 97 R CA -0.505 55.690 56.100 0.158 0.000 1.705 97 R CB -2.144 28.195 30.300 0.066 0.000 1.387 97 R HN -0.214 nan 8.270 nan 0.000 0.484 98 P HA -0.199 nan 4.420 nan 0.000 0.298 98 P C -2.401 174.939 177.300 0.067 0.000 1.953 98 P CA 0.685 63.831 63.100 0.078 0.000 1.751 98 P CB -0.852 30.862 31.700 0.023 0.000 0.261 99 P HA 0.212 nan 4.420 nan 0.000 0.294 99 P C -0.970 176.099 177.300 -0.386 0.000 1.294 99 P CA -0.552 62.444 63.100 -0.173 0.000 0.827 99 P CB 0.298 31.926 31.700 -0.121 0.000 0.992 100 E N 1.495 121.220 120.200 -0.793 0.000 3.311 100 E HA -0.184 4.166 4.350 0.001 0.000 0.264 100 E C 0.067 176.354 176.600 -0.521 0.000 0.875 100 E CA 0.631 56.423 56.400 -1.014 0.000 0.969 100 E CB -0.074 29.061 29.700 -0.942 0.000 0.910 100 E HN 0.355 nan 8.360 nan 0.000 0.548 101 K N 2.144 122.285 120.400 -0.431 0.000 2.372 101 K HA 0.163 4.484 4.320 0.001 0.000 0.200 101 K C -0.926 175.458 176.600 -0.360 0.000 1.022 101 K CA 0.056 56.143 56.287 -0.333 0.000 1.125 101 K CB 0.362 32.702 32.500 -0.266 0.000 0.855 101 K HN 0.602 nan 8.250 nan 0.000 0.524 102 Y N -0.589 119.566 120.300 -0.241 0.000 2.314 102 Y HA 0.252 4.802 4.550 0.001 0.000 0.317 102 Y C -1.504 174.254 175.900 -0.236 0.000 1.234 102 Y CA -1.244 56.735 58.100 -0.203 0.000 1.111 102 Y CB 1.786 40.149 38.460 -0.162 0.000 1.283 102 Y HN -0.152 nan 8.280 nan 0.000 0.418 103 A N 5.920 128.718 122.820 -0.036 0.000 2.293 103 A HA 0.700 5.020 4.320 0.001 0.000 0.312 103 A C -1.329 176.125 177.584 -0.217 0.000 1.309 103 A CA -0.511 51.458 52.037 -0.113 0.000 0.839 103 A CB 0.292 19.243 19.000 -0.082 0.000 1.155 103 A HN 0.698 nan 8.150 nan 0.000 0.501 104 L N 3.278 124.278 121.223 -0.370 0.000 2.259 104 L HA 0.388 4.728 4.340 0.001 0.000 0.288 104 L C 0.836 177.414 176.870 -0.486 0.000 1.051 104 L CA -0.259 54.168 54.840 -0.689 0.000 0.824 104 L CB 1.256 42.487 42.059 -1.381 0.000 1.206 104 L HN 0.752 nan 8.230 nan 0.000 0.429 105 S N 1.515 117.048 115.700 -0.277 0.000 2.617 105 S HA 0.865 5.335 4.470 0.001 0.000 0.283 105 S C 0.584 175.280 174.600 0.160 0.000 1.189 105 S CA 0.266 58.446 58.200 -0.032 0.000 1.036 105 S CB 2.020 65.242 63.200 0.037 0.000 1.014 105 S HN 0.830 nan 8.310 nan 0.000 0.522 106 G N 1.071 110.037 108.800 0.277 0.000 3.758 106 G HA2 0.026 3.986 3.960 0.001 0.000 0.206 106 G HA3 0.026 3.986 3.960 0.001 0.000 0.206 106 G C 0.016 175.061 174.900 0.242 0.000 0.946 106 G CA -0.504 44.846 45.100 0.417 0.000 0.885 106 G HN 0.743 nan 8.290 nan 0.000 0.392 107 H N 0.855 120.087 119.070 0.271 0.000 2.836 107 H HA 0.310 4.866 4.556 0.001 0.000 0.368 107 H C 0.924 176.316 175.328 0.107 0.000 1.164 107 H CA 0.582 56.730 56.048 0.167 0.000 1.425 107 H CB 0.781 30.628 29.762 0.143 0.000 1.414 107 H HN 0.225 nan 8.280 nan 0.000 0.614 108 R N 0.361 120.998 120.500 0.229 0.000 2.468 108 R HA 0.260 4.600 4.340 0.001 0.000 0.280 108 R C -0.279 176.072 176.300 0.085 0.000 0.963 108 R CA 0.002 56.178 56.100 0.126 0.000 1.083 108 R CB 0.732 31.088 30.300 0.093 0.000 1.200 108 R HN 0.258 nan 8.270 nan 0.000 0.541 109 S N -0.104 115.646 115.700 0.084 0.000 2.578 109 S HA 0.268 4.739 4.470 0.001 0.000 0.272 109 S C -2.829 171.749 174.600 -0.038 0.000 1.145 109 S CA -1.137 57.071 58.200 0.013 0.000 0.835 109 S CB 1.712 64.920 63.200 0.013 0.000 1.104 109 S HN -0.181 nan 8.310 nan 0.000 0.458 110 P HA -0.008 nan 4.420 nan 0.000 0.265 110 P C -0.852 176.363 177.300 -0.142 0.000 1.167 110 P CA 0.072 63.109 63.100 -0.105 0.000 0.760 110 P CB 0.206 31.851 31.700 -0.092 0.000 0.783 111 V N 3.548 123.373 119.914 -0.148 0.000 2.607 111 V HA 0.138 4.259 4.120 0.001 0.000 0.289 111 V C 1.335 177.360 176.094 -0.115 0.000 1.053 111 V CA 0.584 62.769 62.300 -0.192 0.000 0.996 111 V CB 1.045 32.791 31.823 -0.129 0.000 0.995 111 V HN 0.621 nan 8.190 nan 0.000 0.476 112 T N 3.285 117.772 114.554 -0.111 0.000 3.026 112 T HA 0.259 4.610 4.350 0.001 0.000 0.245 112 T C 0.521 175.196 174.700 -0.042 0.000 1.004 112 T CA 0.142 62.206 62.100 -0.060 0.000 1.069 112 T CB 0.205 69.038 68.868 -0.058 0.000 1.005 112 T HN 0.406 nan 8.240 nan 0.000 0.472 113 R N 0.593 121.066 120.500 -0.046 0.000 2.668 113 R HA 0.660 5.001 4.340 0.001 0.000 0.272 113 R C -2.031 174.255 176.300 -0.023 0.000 1.019 113 R CA -0.463 55.618 56.100 -0.031 0.000 0.894 113 R CB 1.751 32.033 30.300 -0.030 0.000 1.228 113 R HN -0.033 nan 8.270 nan 0.000 0.460 114 V N 3.570 123.468 119.914 -0.027 0.000 2.680 114 V HA 0.694 4.815 4.120 0.001 0.000 0.309 114 V C -0.480 175.576 176.094 -0.064 0.000 1.052 114 V CA -0.788 61.492 62.300 -0.034 0.000 0.908 114 V CB 1.903 33.690 31.823 -0.059 0.000 1.001 114 V HN 0.652 nan 8.190 nan 0.000 0.431 115 I N 2.386 122.917 120.570 -0.065 0.000 2.752 115 I HA 0.486 4.657 4.170 0.001 0.000 0.295 115 I C -1.131 175.021 176.117 0.058 0.000 1.219 115 I CA -0.065 61.215 61.300 -0.032 0.000 1.030 115 I CB 2.424 40.403 38.000 -0.036 0.000 1.259 115 I HN 0.504 nan 8.210 nan 0.000 0.423 116 F N 4.579 124.615 119.950 0.143 0.000 2.399 116 F HA 0.341 4.869 4.527 0.001 0.000 0.334 116 F C 0.592 176.582 175.800 0.318 0.000 1.097 116 F CA -0.530 57.585 58.000 0.191 0.000 1.076 116 F CB 0.899 39.866 39.000 -0.055 0.000 1.162 116 F HN 0.390 nan 8.300 nan 0.000 0.495 117 H N 5.165 124.595 119.070 0.600 0.000 2.683 117 H HA 0.113 4.670 4.556 0.001 0.000 0.339 117 H C -1.854 173.607 175.328 0.221 0.000 1.081 117 H CA -1.432 54.843 56.048 0.378 0.000 1.432 117 H CB 1.801 31.747 29.762 0.307 0.000 1.462 117 H HN 0.364 nan 8.280 nan 0.000 0.557 118 P HA -0.095 nan 4.420 nan 0.000 0.226 118 P C 0.834 178.121 177.300 -0.022 0.000 1.153 118 P CA 0.579 63.591 63.100 -0.147 0.000 0.777 118 P CB 0.634 32.182 31.700 -0.253 0.000 0.794 119 V N -3.326 116.649 119.914 0.101 0.000 3.161 119 V HA 0.183 4.303 4.120 0.001 0.000 0.221 119 V C 0.844 177.138 176.094 0.333 0.000 1.296 119 V CA -0.048 62.386 62.300 0.222 0.000 1.306 119 V CB -0.541 31.374 31.823 0.154 0.000 1.171 119 V HN -0.142 nan 8.190 nan 0.000 0.513 120 F N 1.931 122.155 119.950 0.458 0.000 2.496 120 F HA 0.151 4.679 4.527 0.001 0.000 0.344 120 F C 1.550 177.465 175.800 0.192 0.000 1.155 120 F CA 0.781 58.870 58.000 0.148 0.000 1.302 120 F CB 1.087 39.991 39.000 -0.159 0.000 1.159 120 F HN 0.102 nan 8.300 nan 0.000 0.595 121 S N 2.550 118.385 115.700 0.225 0.000 3.227 121 S HA 0.278 4.748 4.470 0.001 0.000 0.249 121 S C -0.442 173.937 174.600 -0.369 0.000 1.322 121 S CA -0.406 57.734 58.200 -0.099 0.000 1.253 121 S CB -0.901 62.155 63.200 -0.239 0.000 1.076 121 S HN 0.348 nan 8.310 nan 0.000 0.471 122 V N 2.766 122.825 119.914 0.242 0.000 2.823 122 V HA 0.726 4.846 4.120 0.001 0.000 0.312 122 V C -0.443 176.076 176.094 0.708 0.000 1.072 122 V CA -0.940 61.551 62.300 0.318 0.000 0.937 122 V CB 2.159 34.101 31.823 0.198 0.000 1.013 122 V HN 0.792 nan 8.190 nan 0.000 0.430 123 M N 5.356 125.348 119.600 0.652 0.000 2.518 123 M HA 0.739 5.220 4.480 0.001 0.000 0.300 123 M C -2.342 174.207 176.300 0.415 0.000 1.175 123 M CA -0.404 55.272 55.300 0.626 0.000 0.890 123 M CB 2.046 35.027 32.600 0.635 0.000 1.710 123 M HN 0.366 nan 8.290 nan 0.000 0.453 124 V N 2.810 122.893 119.914 0.281 0.000 2.667 124 V HA 0.756 4.877 4.120 0.001 0.000 0.308 124 V C -0.220 175.955 176.094 0.134 0.000 1.048 124 V CA -0.363 62.025 62.300 0.146 0.000 0.928 124 V CB 2.069 33.879 31.823 -0.022 0.000 1.004 124 V HN 1.010 nan 8.190 nan 0.000 0.444 125 S N 2.822 118.624 115.700 0.170 0.000 2.536 125 S HA 0.929 5.400 4.470 0.001 0.000 0.287 125 S C -0.638 174.058 174.600 0.159 0.000 1.101 125 S CA -0.370 57.960 58.200 0.218 0.000 0.950 125 S CB 2.054 65.540 63.200 0.476 0.000 1.056 125 S HN 1.310 nan 8.310 nan 0.000 0.481 126 A N 1.608 124.447 122.820 0.032 0.000 2.337 126 A HA 0.975 5.296 4.320 0.001 0.000 0.331 126 A C 0.117 177.584 177.584 -0.195 0.000 1.137 126 A CA -0.366 51.649 52.037 -0.037 0.000 0.807 126 A CB 1.423 20.396 19.000 -0.044 0.000 1.250 126 A HN 2.038 nan 8.150 nan 0.000 0.468 127 S N -0.090 115.486 115.700 -0.207 0.000 2.688 127 S HA 0.396 4.867 4.470 0.001 0.000 0.275 127 S C -0.378 174.155 174.600 -0.112 0.000 1.175 127 S CA -0.467 57.563 58.200 -0.283 0.000 0.818 127 S CB 0.667 63.449 63.200 -0.697 0.000 1.157 127 S HN 0.612 nan 8.310 nan 0.000 0.482 128 E N 0.272 120.420 120.200 -0.086 0.000 2.335 128 E HA 0.035 4.386 4.350 0.001 0.000 0.191 128 E C -0.161 176.442 176.600 0.005 0.000 1.150 128 E CA 0.088 56.470 56.400 -0.031 0.000 1.001 128 E CB -0.259 29.427 29.700 -0.024 0.000 1.127 128 E HN 0.536 nan 8.360 nan 0.000 0.462 129 D N 1.589 122.007 120.400 0.030 0.000 2.123 129 D HA -0.046 4.595 4.640 0.001 0.000 0.200 129 D C 0.441 176.791 176.300 0.083 0.000 0.976 129 D CA 0.672 54.728 54.000 0.094 0.000 0.831 129 D CB 0.195 41.119 40.800 0.206 0.000 0.974 129 D HN 0.187 nan 8.370 nan 0.000 0.469 130 A N 0.260 123.131 122.820 0.084 0.000 2.478 130 A HA 0.560 4.881 4.320 0.001 0.000 0.327 130 A C -0.464 177.200 177.584 0.133 0.000 1.431 130 A CA -0.284 51.807 52.037 0.090 0.000 1.014 130 A CB 0.205 19.255 19.000 0.083 0.000 1.143 130 A HN 0.075 nan 8.150 nan 0.000 0.532 131 T N 1.793 116.429 114.554 0.136 0.000 2.909 131 T HA 0.567 4.918 4.350 0.001 0.000 0.299 131 T C -0.452 174.325 174.700 0.129 0.000 1.073 131 T CA -0.320 61.856 62.100 0.125 0.000 0.999 131 T CB 1.351 70.285 68.868 0.110 0.000 1.098 131 T HN 0.347 nan 8.240 nan 0.000 0.477 132 I N 2.232 122.791 120.570 -0.018 0.000 2.331 132 I HA 0.399 4.570 4.170 0.001 0.000 0.292 132 I C 0.335 176.374 176.117 -0.131 0.000 0.998 132 I CA -0.362 60.884 61.300 -0.090 0.000 1.267 132 I CB 0.888 38.689 38.000 -0.331 0.000 1.386 132 I HN 0.261 nan 8.210 nan 0.000 0.476 133 K N 5.164 125.506 120.400 -0.097 0.000 2.259 133 K HA 0.754 5.075 4.320 0.001 0.000 0.249 133 K C -1.362 174.970 176.600 -0.447 0.000 0.942 133 K CA -0.867 55.205 56.287 -0.359 0.000 0.816 133 K CB 2.849 35.002 32.500 -0.580 0.000 1.155 133 K HN 0.269 nan 8.250 nan 0.000 0.428 134 V N 2.058 121.604 119.914 -0.613 0.000 2.444 134 V HA 0.444 4.565 4.120 0.001 0.000 0.294 134 V C -1.237 174.469 176.094 -0.647 0.000 1.022 134 V CA -1.043 60.996 62.300 -0.435 0.000 0.850 134 V CB 0.593 32.347 31.823 -0.114 0.000 0.992 134 V HN 0.687 nan 8.190 nan 0.000 0.426 135 W N 1.127 122.443 121.300 0.027 0.000 2.627 135 W HA 0.639 5.300 4.660 0.001 0.000 0.339 135 W C 0.285 176.825 176.519 0.035 0.000 1.058 135 W CA -0.942 56.385 57.345 -0.030 0.000 1.223 135 W CB 0.440 29.857 29.460 -0.071 0.000 1.389 135 W HN 0.605 nan 8.180 nan 0.000 0.541 136 D N 1.076 121.560 120.400 0.141 0.000 2.740 136 D HA -0.289 4.351 4.640 0.001 0.000 0.231 136 D C 0.593 176.891 176.300 -0.004 0.000 1.194 136 D CA 1.179 55.193 54.000 0.024 0.000 0.673 136 D CB -0.969 39.831 40.800 -0.000 0.000 0.995 136 D HN 0.524 nan 8.370 nan 0.000 0.411 137 Y N -1.103 119.268 120.300 0.117 0.000 2.373 137 Y HA 0.122 4.673 4.550 0.001 0.000 0.293 137 Y C 2.077 177.925 175.900 -0.087 0.000 1.129 137 Y CA 1.100 59.209 58.100 0.016 0.000 1.226 137 Y CB -0.421 38.118 38.460 0.133 0.000 1.000 137 Y HN 0.246 nan 8.280 nan 0.000 0.549 138 E N 0.156 120.248 120.200 -0.180 0.000 2.152 138 E HA -0.083 4.267 4.350 0.001 0.000 0.192 138 E C 1.099 177.823 176.600 0.206 0.000 0.983 138 E CA 1.631 58.048 56.400 0.029 0.000 0.818 138 E CB 0.150 29.821 29.700 -0.047 0.000 0.758 138 E HN 0.549 nan 8.360 nan 0.000 0.467 139 T N -1.674 112.889 114.554 0.015 0.000 2.989 139 T HA 0.250 4.600 4.350 0.001 0.000 0.250 139 T C 0.101 174.495 174.700 -0.510 0.000 0.981 139 T CA 0.387 62.460 62.100 -0.045 0.000 0.980 139 T CB 1.213 70.069 68.868 -0.021 0.000 1.133 139 T HN 0.293 nan 8.240 nan 0.000 0.489 140 G N 2.830 111.346 108.800 -0.474 0.000 3.038 140 G HA2 -0.038 3.922 3.960 0.001 0.000 0.241 140 G HA3 -0.038 3.922 3.960 0.001 0.000 0.241 140 G C -1.422 173.319 174.900 -0.265 0.000 0.968 140 G CA -0.539 44.258 45.100 -0.505 0.000 0.949 140 G HN 0.318 nan 8.290 nan 0.000 0.394 141 D N 1.127 121.500 120.400 -0.044 0.000 2.990 141 D HA 0.326 4.967 4.640 0.001 0.000 0.227 141 D C 1.019 177.382 176.300 0.105 0.000 1.249 141 D CA -0.771 53.230 54.000 0.003 0.000 0.891 141 D CB 0.761 41.570 40.800 0.015 0.000 1.647 141 D HN 0.119 nan 8.370 nan 0.000 0.530 142 F N 1.398 121.439 119.950 0.151 0.000 2.608 142 F HA -0.155 4.373 4.527 0.001 0.000 0.293 142 F C 2.046 177.653 175.800 -0.322 0.000 1.163 142 F CA 0.570 58.485 58.000 -0.143 0.000 1.488 142 F CB -0.285 38.671 39.000 -0.073 0.000 1.116 142 F HN 0.332 nan 8.300 nan 0.000 0.613 143 E N 0.439 120.604 120.200 -0.057 0.000 2.950 143 E HA -0.336 4.015 4.350 0.001 0.000 0.208 143 E C 0.914 177.415 176.600 -0.164 0.000 0.906 143 E CA 2.033 58.362 56.400 -0.118 0.000 1.607 143 E CB -0.421 29.193 29.700 -0.143 0.000 1.582 143 E HN 0.422 nan 8.360 nan 0.000 0.440 144 R N -1.001 119.358 120.500 -0.236 0.000 2.855 144 R HA 0.489 4.829 4.340 0.001 0.000 0.266 144 R C -0.871 175.286 176.300 -0.238 0.000 1.034 144 R CA -0.382 55.591 56.100 -0.211 0.000 0.944 144 R CB 2.256 32.430 30.300 -0.210 0.000 1.219 144 R HN 0.031 nan 8.270 nan 0.000 0.474 145 T N 1.863 116.327 114.554 -0.150 0.000 2.824 145 T HA 0.461 4.812 4.350 0.001 0.000 0.282 145 T C -0.491 174.160 174.700 -0.082 0.000 0.993 145 T CA -0.635 61.380 62.100 -0.142 0.000 0.967 145 T CB 1.150 69.960 68.868 -0.097 0.000 0.960 145 T HN 0.191 nan 8.240 nan 0.000 0.441 146 L N 3.482 124.593 121.223 -0.186 0.000 2.295 146 L HA 0.507 4.847 4.340 0.001 0.000 0.281 146 L C 0.189 176.954 176.870 -0.176 0.000 1.018 146 L CA -0.657 53.998 54.840 -0.308 0.000 0.841 146 L CB 1.106 42.655 42.059 -0.850 0.000 1.218 146 L HN 0.396 nan 8.230 nan 0.000 0.424 147 K N 1.274 121.689 120.400 0.025 0.000 2.166 147 K HA 0.754 5.074 4.320 0.001 0.000 0.245 147 K C 0.582 177.310 176.600 0.214 0.000 0.967 147 K CA -0.155 56.194 56.287 0.104 0.000 0.863 147 K CB 1.995 34.531 32.500 0.060 0.000 1.107 147 K HN 0.683 nan 8.250 nan 0.000 0.436 148 G N 0.788 109.676 108.800 0.147 0.000 2.870 148 G HA2 -0.109 3.852 3.960 0.001 0.000 0.216 148 G HA3 -0.109 3.852 3.960 0.001 0.000 0.216 148 G C -0.577 174.310 174.900 -0.022 0.000 0.973 148 G CA -0.572 44.552 45.100 0.041 0.000 0.807 148 G HN 0.519 nan 8.290 nan 0.000 0.573 149 H N 0.600 119.744 119.070 0.124 0.000 2.481 149 H HA 0.540 5.096 4.556 0.001 0.000 0.339 149 H C 1.361 176.715 175.328 0.044 0.000 1.131 149 H CA 0.774 56.868 56.048 0.076 0.000 1.301 149 H CB 1.850 31.669 29.762 0.094 0.000 1.476 149 H HN 0.040 nan 8.280 nan 0.000 0.529 150 T N 0.978 115.650 114.554 0.198 0.000 2.809 150 T HA -0.082 4.268 4.350 0.001 0.000 0.260 150 T C 0.965 175.706 174.700 0.067 0.000 1.039 150 T CA 1.077 63.237 62.100 0.099 0.000 1.141 150 T CB 0.283 69.192 68.868 0.069 0.000 0.869 150 T HN 0.524 nan 8.240 nan 0.000 0.437 151 D N -0.472 119.951 120.400 0.038 0.000 2.626 151 D HA 0.321 4.962 4.640 0.001 0.000 0.274 151 D C 0.130 176.420 176.300 -0.017 0.000 1.045 151 D CA 0.401 54.401 54.000 0.000 0.000 0.925 151 D CB 1.077 41.864 40.800 -0.023 0.000 1.260 151 D HN 0.121 nan 8.370 nan 0.000 0.490 152 S N -0.872 114.792 115.700 -0.060 0.000 2.586 152 S HA 0.344 4.815 4.470 0.001 0.000 0.277 152 S C -1.381 173.140 174.600 -0.132 0.000 1.131 152 S CA -0.654 57.510 58.200 -0.060 0.000 0.848 152 S CB 1.958 65.135 63.200 -0.039 0.000 1.091 152 S HN -0.133 nan 8.310 nan 0.000 0.453 153 V N 3.320 123.179 119.914 -0.092 0.000 2.328 153 V HA 0.390 4.510 4.120 0.001 0.000 0.278 153 V C 0.265 176.312 176.094 -0.078 0.000 1.021 153 V CA -0.328 61.903 62.300 -0.115 0.000 0.838 153 V CB 1.266 33.074 31.823 -0.025 0.000 0.999 153 V HN 0.825 nan 8.190 nan 0.000 0.447 154 Q N 1.704 121.456 119.800 -0.079 0.000 2.349 154 Q HA 0.225 4.566 4.340 0.001 0.000 0.209 154 Q C 0.327 176.313 176.000 -0.025 0.000 0.920 154 Q CA 0.816 56.598 55.803 -0.035 0.000 0.901 154 Q CB 0.374 29.108 28.738 -0.007 0.000 1.021 154 Q HN 0.857 nan 8.270 nan 0.000 0.519 155 D N -1.609 118.775 120.400 -0.027 0.000 2.552 155 D HA 0.585 5.225 4.640 0.001 0.000 0.239 155 D C -1.485 174.805 176.300 -0.017 0.000 1.139 155 D CA -0.596 53.395 54.000 -0.015 0.000 0.914 155 D CB 1.790 42.590 40.800 0.000 0.000 1.461 155 D HN -0.093 nan 8.370 nan 0.000 0.462 156 I N 0.530 121.081 120.570 -0.030 0.000 2.827 156 I HA 0.513 4.684 4.170 0.001 0.000 0.298 156 I C -1.526 174.547 176.117 -0.072 0.000 1.235 156 I CA -0.206 61.053 61.300 -0.068 0.000 1.021 156 I CB 2.076 39.997 38.000 -0.131 0.000 1.259 156 I HN 0.306 nan 8.210 nan 0.000 0.427 157 S N 5.774 121.420 115.700 -0.090 0.000 2.626 157 S HA 0.554 5.025 4.470 0.001 0.000 0.275 157 S C -1.269 173.328 174.600 -0.005 0.000 1.175 157 S CA -0.569 57.613 58.200 -0.029 0.000 0.982 157 S CB 0.415 63.645 63.200 0.049 0.000 1.093 157 S HN 0.390 nan 8.310 nan 0.000 0.472 158 F N 3.691 123.647 119.950 0.010 0.000 2.389 158 F HA 0.304 4.832 4.527 0.002 0.000 0.337 158 F C 1.353 177.161 175.800 0.012 0.000 1.112 158 F CA -0.563 57.421 58.000 -0.027 0.000 1.192 158 F CB 0.830 39.768 39.000 -0.103 0.000 1.185 158 F HN 0.766 nan 8.300 nan 0.000 0.552 159 D N 1.620 122.185 120.400 0.275 0.000 2.398 159 D HA -0.047 4.594 4.640 0.001 0.000 0.247 159 D C 0.946 177.326 176.300 0.134 0.000 1.227 159 D CA -0.199 53.903 54.000 0.171 0.000 0.980 159 D CB 0.348 41.234 40.800 0.143 0.000 1.106 159 D HN 0.746 nan 8.370 nan 0.000 0.493 160 H N -0.093 118.989 119.070 0.020 0.000 2.319 160 H HA -0.133 4.424 4.556 0.001 0.000 0.299 160 H C 1.708 177.002 175.328 -0.057 0.000 1.092 160 H CA 1.685 57.727 56.048 -0.009 0.000 1.302 160 H CB 0.315 30.080 29.762 0.005 0.000 1.373 160 H HN 0.358 nan 8.280 nan 0.000 0.497 161 S N -0.829 114.828 115.700 -0.071 0.000 2.447 161 S HA 0.006 4.477 4.470 0.001 0.000 0.233 161 S C 1.416 175.888 174.600 -0.213 0.000 1.006 161 S CA 0.740 58.855 58.200 -0.142 0.000 0.957 161 S CB 0.002 63.184 63.200 -0.030 0.000 0.773 161 S HN 0.806 nan 8.310 nan 0.000 0.507 162 G N 1.144 109.744 108.800 -0.333 0.000 2.198 162 G HA2 -0.282 3.679 3.960 0.001 0.000 0.257 162 G HA3 -0.282 3.679 3.960 0.001 0.000 0.257 162 G C 0.529 175.253 174.900 -0.292 0.000 1.042 162 G CA 0.727 45.387 45.100 -0.734 0.000 0.791 162 G HN 0.474 nan 8.290 nan 0.000 0.502 163 K N -1.413 118.945 120.400 -0.070 0.000 2.435 163 K HA 0.482 4.802 4.320 0.001 0.000 0.199 163 K C 0.681 177.416 176.600 0.225 0.000 1.153 163 K CA 0.205 56.570 56.287 0.131 0.000 0.974 163 K CB 0.411 32.978 32.500 0.113 0.000 0.997 163 K HN 0.384 nan 8.250 nan 0.000 0.547 164 L N 1.565 122.911 121.223 0.205 0.000 2.365 164 L HA 0.500 4.840 4.340 0.001 0.000 0.273 164 L C -1.334 175.784 176.870 0.414 0.000 1.000 164 L CA -1.073 53.940 54.840 0.288 0.000 0.819 164 L CB 1.930 44.107 42.059 0.196 0.000 1.284 164 L HN -0.104 nan 8.230 nan 0.000 0.418 165 L N 2.954 124.437 121.223 0.434 0.000 2.381 165 L HA 0.884 5.225 4.340 0.001 0.000 0.274 165 L C -0.441 176.614 176.870 0.308 0.000 0.988 165 L CA -0.129 54.885 54.840 0.289 0.000 0.824 165 L CB 1.644 43.761 42.059 0.096 0.000 1.263 165 L HN 0.663 nan 8.230 nan 0.000 0.410 166 A N 3.395 126.323 122.820 0.180 0.000 2.306 166 A HA 0.836 5.156 4.320 0.001 0.000 0.314 166 A C -0.249 177.443 177.584 0.180 0.000 1.164 166 A CA 0.052 52.201 52.037 0.186 0.000 0.822 166 A CB 0.752 19.818 19.000 0.110 0.000 1.130 166 A HN 0.892 nan 8.150 nan 0.000 0.496 167 S N -0.102 115.760 115.700 0.271 0.000 2.671 167 S HA 0.776 5.246 4.470 0.001 0.000 0.299 167 S C -0.660 174.046 174.600 0.177 0.000 1.116 167 S CA -0.736 57.621 58.200 0.261 0.000 0.912 167 S CB 1.442 64.944 63.200 0.504 0.000 1.130 167 S HN 0.955 nan 8.310 nan 0.000 0.501 168 C N 1.612 120.945 119.300 0.054 0.000 2.698 168 C HA 0.966 5.426 4.460 0.001 0.000 0.309 168 C C -0.174 174.666 174.990 -0.250 0.000 1.186 168 C CA 0.006 58.981 59.018 -0.072 0.000 1.474 168 C CB 1.421 29.133 27.740 -0.047 0.000 2.020 168 C HN 1.215 nan 8.230 nan 0.000 0.474 169 S N 1.451 116.967 115.700 -0.306 0.000 2.638 169 S HA 0.723 5.193 4.470 0.001 0.000 0.274 169 S C 0.083 174.560 174.600 -0.205 0.000 1.157 169 S CA 0.136 58.114 58.200 -0.370 0.000 0.826 169 S CB 1.347 64.090 63.200 -0.760 0.000 1.139 169 S HN 1.273 nan 8.310 nan 0.000 0.474 170 A N 0.140 122.860 122.820 -0.167 0.000 2.239 170 A HA 0.122 4.443 4.320 0.001 0.000 0.209 170 A C 0.929 178.439 177.584 -0.123 0.000 1.171 170 A CA 0.954 52.909 52.037 -0.137 0.000 0.768 170 A CB -0.892 18.046 19.000 -0.103 0.000 0.790 170 A HN 0.754 nan 8.150 nan 0.000 0.478 171 D N -0.472 119.869 120.400 -0.098 0.000 2.277 171 D HA -0.007 4.633 4.640 0.001 0.000 0.208 171 D C 0.911 177.201 176.300 -0.016 0.000 0.962 171 D CA 0.881 54.865 54.000 -0.027 0.000 0.865 171 D CB -0.380 40.453 40.800 0.056 0.000 0.939 171 D HN 0.509 nan 8.370 nan 0.000 0.510 172 M N -0.805 118.767 119.600 -0.048 0.000 3.005 172 M HA -0.142 4.339 4.480 0.001 0.000 0.219 172 M C -0.474 175.829 176.300 0.004 0.000 0.552 172 M CA 0.524 55.826 55.300 0.003 0.000 0.818 172 M CB -2.381 30.250 32.600 0.051 0.000 2.929 172 M HN 0.047 nan 8.290 nan 0.000 0.384 173 T N -0.807 113.713 114.554 -0.056 0.000 2.936 173 T HA 0.854 5.204 4.350 0.001 0.000 0.282 173 T C 0.018 174.636 174.700 -0.136 0.000 1.003 173 T CA -0.782 61.224 62.100 -0.156 0.000 1.005 173 T CB 2.287 71.126 68.868 -0.047 0.000 1.097 173 T HN 0.257 nan 8.240 nan 0.000 0.532 174 I N 1.192 121.601 120.570 -0.269 0.000 2.641 174 I HA 0.253 4.423 4.170 0.001 0.000 0.275 174 I C 0.003 175.996 176.117 -0.206 0.000 1.129 174 I CA -0.725 60.447 61.300 -0.213 0.000 1.094 174 I CB 1.205 38.962 38.000 -0.404 0.000 1.232 174 I HN 0.414 nan 8.210 nan 0.000 0.503 175 K N 5.463 125.819 120.400 -0.073 0.000 2.368 175 K HA 0.380 4.701 4.320 0.001 0.000 0.282 175 K C -0.549 175.890 176.600 -0.268 0.000 1.035 175 K CA -0.344 55.751 56.287 -0.321 0.000 0.973 175 K CB 1.815 33.968 32.500 -0.579 0.000 0.957 175 K HN 0.494 nan 8.250 nan 0.000 0.474 176 L N 4.397 125.389 121.223 -0.385 0.000 2.287 176 L HA 0.355 4.696 4.340 0.001 0.000 0.287 176 L C -1.323 175.375 176.870 -0.287 0.000 1.022 176 L CA -0.731 53.998 54.840 -0.184 0.000 0.814 176 L CB 0.555 42.541 42.059 -0.120 0.000 1.217 176 L HN 0.573 nan 8.230 nan 0.000 0.420 177 W N 3.161 124.490 121.300 0.049 0.000 2.627 177 W HA 0.337 4.997 4.660 0.001 0.000 0.339 177 W C -0.273 176.351 176.519 0.175 0.000 1.058 177 W CA -0.497 56.904 57.345 0.094 0.000 1.223 177 W CB 1.270 30.817 29.460 0.145 0.000 1.389 177 W HN 0.435 nan 8.180 nan 0.000 0.541 178 D N 0.995 121.632 120.400 0.396 0.000 2.232 178 D HA 0.206 4.847 4.640 0.001 0.000 0.242 178 D C -0.492 176.059 176.300 0.418 0.000 1.093 178 D CA -0.401 53.797 54.000 0.330 0.000 0.845 178 D CB 0.657 41.568 40.800 0.185 0.000 1.124 178 D HN 0.226 nan 8.370 nan 0.000 0.467 179 F N 2.144 122.216 119.950 0.204 0.000 2.660 179 F HA 0.185 4.712 4.527 0.001 0.000 0.297 179 F C 1.795 177.641 175.800 0.076 0.000 1.132 179 F CA 0.008 58.102 58.000 0.157 0.000 1.372 179 F CB 0.102 39.212 39.000 0.182 0.000 1.003 179 F HN 0.557 nan 8.300 nan 0.000 0.524 180 Q N -0.384 119.497 119.800 0.135 0.000 2.508 180 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 180 Q C 1.834 177.806 176.000 -0.047 0.000 0.979 180 Q CA 1.102 56.933 55.803 0.046 0.000 0.911 180 Q CB 0.001 28.779 28.738 0.067 0.000 0.969 180 Q HN 0.667 nan 8.270 nan 0.000 0.504 181 G N -1.152 107.585 108.800 -0.104 0.000 3.033 181 G HA2 -0.227 3.734 3.960 0.001 0.000 0.196 181 G HA3 -0.227 3.734 3.960 0.001 0.000 0.196 181 G C 0.270 175.150 174.900 -0.034 0.000 1.078 181 G CA -0.015 44.925 45.100 -0.266 0.000 0.805 181 G HN 0.287 nan 8.290 nan 0.000 0.472 182 F N 1.559 121.460 119.950 -0.082 0.000 2.376 182 F HA 0.519 5.047 4.527 0.001 0.000 0.234 182 F C 1.024 176.920 175.800 0.160 0.000 1.010 182 F CA 0.277 58.281 58.000 0.006 0.000 1.100 182 F CB -0.533 38.460 39.000 -0.012 0.000 1.360 182 F HN 0.028 nan 8.300 nan 0.000 0.649 183 E N 0.849 121.130 120.200 0.135 0.000 2.418 183 E HA -0.002 4.349 4.350 0.001 0.000 0.261 183 E C -0.270 176.306 176.600 -0.041 0.000 1.070 183 E CA -0.114 56.242 56.400 -0.073 0.000 0.931 183 E CB 0.837 30.498 29.700 -0.064 0.000 0.954 183 E HN 0.308 nan 8.360 nan 0.000 0.439 184 C N 2.977 122.088 119.300 -0.316 0.000 2.652 184 C HA 0.145 4.606 4.460 0.001 0.000 0.412 184 C C 1.662 176.445 174.990 -0.345 0.000 1.294 184 C CA -0.229 58.408 59.018 -0.636 0.000 2.127 184 C CB -0.859 26.295 27.740 -0.976 0.000 2.691 184 C HN 0.722 nan 8.230 nan 0.000 0.615 185 I N 1.844 122.228 120.570 -0.311 0.000 2.900 185 I HA 0.277 4.448 4.170 0.001 0.000 0.251 185 I C 1.240 177.245 176.117 -0.186 0.000 1.102 185 I CA 0.368 61.563 61.300 -0.176 0.000 1.457 185 I CB -0.200 37.746 38.000 -0.090 0.000 1.285 185 I HN 0.575 nan 8.210 nan 0.000 0.459 186 R N -0.377 119.989 120.500 -0.225 0.000 2.837 186 R HA 0.564 4.905 4.340 0.001 0.000 0.271 186 R C -1.211 174.924 176.300 -0.275 0.000 0.993 186 R CA -0.467 55.515 56.100 -0.196 0.000 0.931 186 R CB 2.390 32.609 30.300 -0.133 0.000 1.206 186 R HN -0.104 nan 8.270 nan 0.000 0.474 187 T N 2.138 116.553 114.554 -0.233 0.000 2.807 187 T HA 0.457 4.807 4.350 0.001 0.000 0.279 187 T C -0.723 173.781 174.700 -0.326 0.000 0.993 187 T CA -0.543 61.371 62.100 -0.309 0.000 0.970 187 T CB 1.135 69.848 68.868 -0.259 0.000 0.950 187 T HN 0.273 nan 8.240 nan 0.000 0.441 188 M N 3.986 123.293 119.600 -0.489 0.000 2.167 188 M HA 0.361 4.841 4.480 0.001 0.000 0.333 188 M C -0.576 175.334 176.300 -0.650 0.000 1.030 188 M CA -0.491 54.490 55.300 -0.533 0.000 0.963 188 M CB 1.058 33.167 32.600 -0.817 0.000 1.589 188 M HN 0.530 nan 8.290 nan 0.000 0.431 189 H N 1.856 120.864 119.070 -0.104 0.000 2.466 189 H HA 0.688 5.244 4.556 0.001 0.000 0.338 189 H C 0.302 175.796 175.328 0.276 0.000 1.091 189 H CA -0.120 55.953 56.048 0.042 0.000 1.207 189 H CB 1.819 31.612 29.762 0.051 0.000 1.466 189 H HN 0.926 nan 8.280 nan 0.000 0.493 190 G N 2.060 111.115 108.800 0.426 0.000 4.253 190 G HA2 -0.083 3.877 3.960 0.001 0.000 0.169 190 G HA3 -0.083 3.877 3.960 0.001 0.000 0.169 190 G C -0.201 174.798 174.900 0.165 0.000 1.295 190 G CA -0.385 44.929 45.100 0.357 0.000 1.021 190 G HN 0.550 nan 8.290 nan 0.000 0.381 191 H N 1.940 121.195 119.070 0.307 0.000 3.092 191 H HA 0.051 4.607 4.556 0.001 0.000 0.332 191 H C 0.179 175.578 175.328 0.118 0.000 1.029 191 H CA 1.099 57.253 56.048 0.175 0.000 1.376 191 H CB 1.109 30.971 29.762 0.167 0.000 1.329 191 H HN 0.358 nan 8.280 nan 0.000 0.598 192 D N 1.118 121.641 120.400 0.204 0.000 2.339 192 D HA 0.002 4.642 4.640 0.001 0.000 0.217 192 D C 0.478 176.882 176.300 0.174 0.000 1.050 192 D CA 0.704 54.791 54.000 0.145 0.000 0.856 192 D CB 0.641 41.502 40.800 0.101 0.000 0.922 192 D HN 0.514 nan 8.370 nan 0.000 0.518 193 H N -0.519 118.557 119.070 0.010 0.000 2.928 193 H HA 0.137 4.693 4.556 0.001 0.000 0.285 193 H C -0.312 174.947 175.328 -0.116 0.000 1.438 193 H CA -0.733 55.266 56.048 -0.082 0.000 1.176 193 H CB 0.817 30.480 29.762 -0.164 0.000 1.864 193 H HN -0.301 nan 8.280 nan 0.000 0.567 194 N N 0.722 119.245 118.700 -0.294 0.000 1.960 194 N HA -0.105 4.636 4.740 0.001 0.000 0.299 194 N C -1.034 174.374 175.510 -0.171 0.000 1.267 194 N CA 0.717 53.629 53.050 -0.230 0.000 0.802 194 N CB 0.233 38.555 38.487 -0.275 0.000 1.031 194 N HN 0.299 nan 8.380 nan 0.000 0.490 195 V N 3.045 122.873 119.914 -0.144 0.000 2.313 195 V HA 0.173 4.293 4.120 0.001 0.000 0.278 195 V C 0.846 176.894 176.094 -0.076 0.000 1.017 195 V CA -0.520 61.678 62.300 -0.171 0.000 0.823 195 V CB 1.161 32.867 31.823 -0.196 0.000 1.010 195 V HN 0.738 nan 8.190 nan 0.000 0.443 196 S N 1.846 117.545 115.700 -0.001 0.000 2.554 196 S HA 0.315 4.786 4.470 0.001 0.000 0.226 196 S C 0.481 175.109 174.600 0.047 0.000 0.980 196 S CA -0.248 58.003 58.200 0.086 0.000 0.939 196 S CB 0.418 63.791 63.200 0.289 0.000 0.832 196 S HN 0.627 nan 8.310 nan 0.000 0.486 197 S N 0.044 115.752 115.700 0.013 0.000 2.542 197 S HA 0.667 5.137 4.470 0.001 0.000 0.276 197 S C -1.565 173.051 174.600 0.027 0.000 1.148 197 S CA -0.428 57.783 58.200 0.019 0.000 0.886 197 S CB 1.831 65.047 63.200 0.026 0.000 1.109 197 S HN 0.110 nan 8.310 nan 0.000 0.458 198 V N 2.858 122.796 119.914 0.040 0.000 3.114 198 V HA 0.956 5.077 4.120 0.001 0.000 0.308 198 V C -1.151 174.988 176.094 0.075 0.000 1.168 198 V CA -0.173 62.167 62.300 0.067 0.000 1.015 198 V CB 2.444 34.300 31.823 0.054 0.000 1.050 198 V HN 1.171 nan 8.190 nan 0.000 0.433 199 S N 3.785 119.545 115.700 0.100 0.000 2.543 199 S HA 0.640 5.110 4.470 0.001 0.000 0.271 199 S C -1.169 173.504 174.600 0.122 0.000 1.148 199 S CA -0.594 57.666 58.200 0.100 0.000 0.914 199 S CB 1.309 64.565 63.200 0.094 0.000 1.096 199 S HN 0.570 nan 8.310 nan 0.000 0.471 200 I N 4.016 124.658 120.570 0.120 0.000 2.441 200 I HA 0.230 4.401 4.170 0.001 0.000 0.287 200 I C 0.687 176.871 176.117 0.112 0.000 1.049 200 I CA -0.519 60.859 61.300 0.130 0.000 1.381 200 I CB 0.954 39.036 38.000 0.136 0.000 1.409 200 I HN 0.583 nan 8.210 nan 0.000 0.523 201 M N 7.546 127.217 119.600 0.118 0.000 2.198 201 M HA 0.187 4.667 4.480 0.001 0.000 0.315 201 M C -1.441 174.888 176.300 0.049 0.000 1.134 201 M CA -1.366 53.984 55.300 0.084 0.000 1.171 201 M CB -0.262 32.412 32.600 0.123 0.000 1.413 201 M HN 0.272 nan 8.290 nan 0.000 0.467 202 P HA -0.151 nan 4.420 nan 0.000 0.211 202 P C -0.079 177.194 177.300 -0.045 0.000 1.181 202 P CA 1.336 64.404 63.100 -0.053 0.000 0.929 202 P CB -0.328 31.317 31.700 -0.092 0.000 0.789 203 N N 0.743 119.422 118.700 -0.035 0.000 2.394 203 N HA 0.005 4.746 4.740 0.001 0.000 0.288 203 N C 0.740 176.236 175.510 -0.024 0.000 1.272 203 N CA 0.556 53.587 53.050 -0.032 0.000 1.004 203 N CB -0.941 37.523 38.487 -0.039 0.000 1.393 203 N HN 0.051 nan 8.380 nan 0.000 0.488 204 G N 1.081 109.886 108.800 0.009 0.000 3.106 204 G HA2 -0.160 3.801 3.960 0.001 0.000 0.230 204 G HA3 -0.160 3.801 3.960 0.001 0.000 0.230 204 G C 0.140 175.041 174.900 0.002 0.000 0.949 204 G CA -0.178 44.943 45.100 0.034 0.000 1.827 204 G HN 0.520 nan 8.290 nan 0.000 0.573 205 D N -1.320 119.040 120.400 -0.068 0.000 2.500 205 D HA 0.134 4.775 4.640 0.001 0.000 0.217 205 D C 0.083 176.247 176.300 -0.228 0.000 1.159 205 D CA 0.077 53.964 54.000 -0.188 0.000 0.828 205 D CB 0.655 41.252 40.800 -0.338 0.000 1.039 205 D HN 0.296 nan 8.370 nan 0.000 0.512 206 H N -0.566 118.557 119.070 0.089 0.000 2.961 206 H HA 0.499 5.056 4.556 0.001 0.000 0.371 206 H C -0.684 174.733 175.328 0.148 0.000 1.190 206 H CA -0.474 55.646 56.048 0.120 0.000 1.138 206 H CB 1.601 31.424 29.762 0.103 0.000 1.816 206 H HN -0.165 nan 8.280 nan 0.000 0.551 207 I N 1.567 122.352 120.570 0.358 0.000 2.569 207 I HA 0.352 4.522 4.170 0.001 0.000 0.296 207 I C -0.463 175.878 176.117 0.375 0.000 1.028 207 I CA -0.859 60.630 61.300 0.316 0.000 1.082 207 I CB 2.096 40.261 38.000 0.274 0.000 1.264 207 I HN 0.144 nan 8.210 nan 0.000 0.429 208 V N 4.143 124.225 119.914 0.280 0.000 2.555 208 V HA 0.712 4.833 4.120 0.001 0.000 0.302 208 V C -0.248 176.007 176.094 0.269 0.000 1.038 208 V CA -0.524 61.929 62.300 0.255 0.000 0.887 208 V CB 1.526 33.422 31.823 0.121 0.000 0.991 208 V HN 0.828 nan 8.190 nan 0.000 0.434 209 S N 2.077 117.981 115.700 0.341 0.000 2.627 209 S HA 0.989 5.460 4.470 0.001 0.000 0.283 209 S C -0.583 174.104 174.600 0.146 0.000 1.127 209 S CA -0.496 57.866 58.200 0.270 0.000 0.863 209 S CB 2.287 65.769 63.200 0.470 0.000 1.121 209 S HN 1.534 nan 8.310 nan 0.000 0.479 210 A N 0.484 123.293 122.820 -0.018 0.000 2.475 210 A HA 0.931 5.252 4.320 0.001 0.000 0.301 210 A C -0.455 177.031 177.584 -0.163 0.000 1.059 210 A CA -0.671 51.333 52.037 -0.056 0.000 0.710 210 A CB 1.765 20.757 19.000 -0.013 0.000 1.288 210 A HN 1.263 nan 8.150 nan 0.000 0.408 211 S N -0.303 115.320 115.700 -0.129 0.000 2.651 211 S HA 0.469 4.940 4.470 0.001 0.000 0.279 211 S C 0.608 175.116 174.600 -0.152 0.000 1.148 211 S CA -0.613 57.484 58.200 -0.171 0.000 0.837 211 S CB 1.399 64.446 63.200 -0.255 0.000 1.138 211 S HN 0.649 nan 8.310 nan 0.000 0.478 212 R N 0.694 120.960 120.500 -0.390 0.000 2.241 212 R HA -0.085 4.255 4.340 0.001 0.000 0.224 212 R C 0.650 176.808 176.300 -0.237 0.000 1.101 212 R CA 1.206 56.960 56.100 -0.577 0.000 0.995 212 R CB -0.643 29.237 30.300 -0.699 0.000 0.870 212 R HN 0.645 nan 8.270 nan 0.000 0.463 213 D N 0.926 121.279 120.400 -0.078 0.000 2.244 213 D HA -0.202 4.439 4.640 0.001 0.000 0.197 213 D C 0.391 176.704 176.300 0.022 0.000 1.006 213 D CA 1.434 55.447 54.000 0.022 0.000 0.888 213 D CB 0.018 40.913 40.800 0.159 0.000 0.912 213 D HN 0.138 nan 8.370 nan 0.000 0.452 214 K N -2.343 118.072 120.400 0.024 0.000 3.338 214 K HA -0.120 4.201 4.320 0.001 0.000 0.292 214 K C -0.580 176.092 176.600 0.120 0.000 1.268 214 K CA 0.710 57.043 56.287 0.078 0.000 0.853 214 K CB -1.871 30.685 32.500 0.092 0.000 1.342 214 K HN 0.084 nan 8.250 nan 0.000 0.501 215 T N 0.527 115.145 114.554 0.108 0.000 2.887 215 T HA 0.724 5.075 4.350 0.001 0.000 0.288 215 T C -0.396 174.394 174.700 0.149 0.000 1.021 215 T CA -0.638 61.548 62.100 0.143 0.000 1.000 215 T CB 1.442 70.432 68.868 0.204 0.000 1.034 215 T HN 0.149 nan 8.240 nan 0.000 0.467 216 I N 2.701 123.346 120.570 0.125 0.000 2.418 216 I HA 0.479 4.650 4.170 0.001 0.000 0.287 216 I C -0.075 176.200 176.117 0.263 0.000 1.008 216 I CA -0.722 60.671 61.300 0.154 0.000 1.104 216 I CB 1.718 39.638 38.000 -0.134 0.000 1.264 216 I HN 0.251 nan 8.210 nan 0.000 0.438 217 K N 5.762 126.309 120.400 0.246 0.000 2.267 217 K HA 0.674 4.995 4.320 0.001 0.000 0.246 217 K C -0.959 175.558 176.600 -0.140 0.000 0.954 217 K CA -0.876 55.331 56.287 -0.133 0.000 0.824 217 K CB 2.133 34.294 32.500 -0.565 0.000 1.167 217 K HN 0.425 nan 8.250 nan 0.000 0.431 218 M N 3.006 122.367 119.600 -0.398 0.000 2.085 218 M HA 0.300 4.781 4.480 0.001 0.000 0.309 218 M C -1.906 174.196 176.300 -0.330 0.000 0.947 218 M CA -0.520 54.661 55.300 -0.197 0.000 0.918 218 M CB 0.821 33.353 32.600 -0.113 0.000 1.504 218 M HN 0.563 nan 8.290 nan 0.000 0.420 219 W N 2.009 123.339 121.300 0.051 0.000 2.520 219 W HA 0.460 5.120 4.660 0.001 0.000 0.323 219 W C 0.224 176.835 176.519 0.153 0.000 1.062 219 W CA -0.612 56.782 57.345 0.081 0.000 1.215 219 W CB 0.583 30.093 29.460 0.083 0.000 1.340 219 W HN 0.523 nan 8.180 nan 0.000 0.516 220 E N 1.398 121.822 120.200 0.374 0.000 2.217 220 E HA 0.120 4.471 4.350 0.001 0.000 0.279 220 E C 0.763 177.487 176.600 0.206 0.000 1.068 220 E CA -0.163 56.436 56.400 0.331 0.000 0.882 220 E CB 1.048 30.893 29.700 0.241 0.000 1.039 220 E HN 0.450 nan 8.360 nan 0.000 0.418 221 V N 4.719 124.734 119.914 0.167 0.000 2.287 221 V HA -0.331 3.789 4.120 0.001 0.000 0.248 221 V C 1.993 178.105 176.094 0.030 0.000 1.053 221 V CA 2.347 64.704 62.300 0.095 0.000 1.027 221 V CB -0.678 31.192 31.823 0.077 0.000 0.646 221 V HN 0.782 nan 8.190 nan 0.000 0.447 222 Q N 0.539 120.339 119.800 0.000 0.000 2.403 222 Q HA 0.015 4.356 4.340 0.001 0.000 0.203 222 Q C 1.256 177.194 176.000 -0.104 0.000 0.932 222 Q CA 1.099 56.879 55.803 -0.039 0.000 0.945 222 Q CB -0.095 28.623 28.738 -0.033 0.000 1.045 222 Q HN 0.691 nan 8.270 nan 0.000 0.511 223 T N -5.141 109.322 114.554 -0.151 0.000 3.041 223 T HA 0.357 4.708 4.350 0.001 0.000 0.276 223 T C 1.333 175.827 174.700 -0.344 0.000 0.948 223 T CA 0.031 61.896 62.100 -0.391 0.000 0.885 223 T CB 0.697 69.159 68.868 -0.676 0.000 1.175 223 T HN 0.394 nan 8.240 nan 0.000 0.529 224 G N 1.464 110.226 108.800 -0.065 0.000 2.212 224 G HA2 -0.302 3.658 3.960 0.001 0.000 0.267 224 G HA3 -0.302 3.658 3.960 0.001 0.000 0.267 224 G C 0.008 175.118 174.900 0.349 0.000 1.002 224 G CA 0.221 45.381 45.100 0.099 0.000 0.729 224 G HN 0.719 nan 8.290 nan 0.000 0.517 225 Y N -1.086 119.339 120.300 0.209 0.000 2.309 225 Y HA 0.364 4.915 4.550 0.001 0.000 0.327 225 Y C 1.446 177.464 175.900 0.198 0.000 1.172 225 Y CA -0.860 57.348 58.100 0.180 0.000 1.280 225 Y CB 0.979 39.491 38.460 0.086 0.000 1.234 225 Y HN 0.237 nan 8.280 nan 0.000 0.512 226 C N 4.717 124.128 119.300 0.186 0.000 2.499 226 C HA 0.317 4.778 4.460 0.001 0.000 0.386 226 C C 1.099 175.936 174.990 -0.255 0.000 1.293 226 C CA -0.289 58.515 59.018 -0.357 0.000 1.884 226 C CB -1.036 26.299 27.740 -0.674 0.000 2.509 226 C HN 0.804 nan 8.230 nan 0.000 0.566 227 V N 4.446 124.178 119.914 -0.304 0.000 3.151 227 V HA 0.307 4.428 4.120 0.001 0.000 0.241 227 V C 0.575 176.491 176.094 -0.297 0.000 1.173 227 V CA 0.791 62.963 62.300 -0.213 0.000 1.154 227 V CB -0.502 31.233 31.823 -0.146 0.000 0.898 227 V HN 0.789 nan 8.190 nan 0.000 0.473 228 K N -0.429 119.722 120.400 -0.416 0.000 2.498 228 K HA 0.670 4.991 4.320 0.001 0.000 0.254 228 K C -1.197 175.009 176.600 -0.655 0.000 0.933 228 K CA -0.145 55.822 56.287 -0.533 0.000 0.806 228 K CB 2.692 34.831 32.500 -0.601 0.000 1.301 228 K HN 0.034 nan 8.250 nan 0.000 0.432 229 T N 2.218 116.375 114.554 -0.661 0.000 2.841 229 T HA 0.463 4.814 4.350 0.001 0.000 0.285 229 T C -1.309 173.053 174.700 -0.563 0.000 0.991 229 T CA -0.579 61.203 62.100 -0.530 0.000 0.966 229 T CB 0.240 68.909 68.868 -0.332 0.000 0.962 229 T HN 0.244 nan 8.240 nan 0.000 0.438 230 F N 2.877 122.671 119.950 -0.259 0.000 2.335 230 F HA 0.311 4.839 4.527 0.001 0.000 0.365 230 F C 1.289 176.970 175.800 -0.199 0.000 1.122 230 F CA -0.881 56.911 58.000 -0.347 0.000 1.151 230 F CB 0.411 38.882 39.000 -0.883 0.000 1.282 230 F HN 0.332 nan 8.300 nan 0.000 0.513 231 T N 1.872 116.492 114.554 0.110 0.000 2.851 231 T HA 0.555 4.906 4.350 0.001 0.000 0.298 231 T C 0.749 175.671 174.700 0.369 0.000 0.977 231 T CA -0.023 62.183 62.100 0.177 0.000 1.126 231 T CB 1.491 70.427 68.868 0.112 0.000 0.916 231 T HN 0.878 nan 8.240 nan 0.000 0.529 232 G N 1.926 110.955 108.800 0.381 0.000 3.364 232 G HA2 0.198 4.158 3.960 0.001 0.000 0.137 232 G HA3 0.198 4.158 3.960 0.001 0.000 0.137 232 G C -0.732 174.276 174.900 0.179 0.000 1.298 232 G CA -0.659 44.681 45.100 0.400 0.000 1.341 232 G HN 0.712 nan 8.290 nan 0.000 0.718 233 H N 0.832 120.047 119.070 0.242 0.000 2.757 233 H HA 0.534 5.091 4.556 0.001 0.000 0.370 233 H C 1.144 176.530 175.328 0.097 0.000 1.172 233 H CA -0.237 55.891 56.048 0.133 0.000 1.426 233 H CB 0.880 30.721 29.762 0.132 0.000 1.438 233 H HN 0.159 nan 8.280 nan 0.000 0.612 234 R N 0.309 120.921 120.500 0.186 0.000 2.310 234 R HA 0.107 4.448 4.340 0.001 0.000 0.202 234 R C -0.358 176.004 176.300 0.102 0.000 0.933 234 R CA 0.423 56.591 56.100 0.113 0.000 1.054 234 R CB 0.068 30.408 30.300 0.066 0.000 0.985 234 R HN 0.640 nan 8.270 nan 0.000 0.489 235 E N -1.660 118.619 120.200 0.131 0.000 2.445 235 E HA 0.117 4.467 4.350 0.001 0.000 0.273 235 E C -1.237 175.452 176.600 0.148 0.000 0.961 235 E CA -1.016 55.453 56.400 0.114 0.000 0.807 235 E CB 0.486 30.237 29.700 0.085 0.000 1.362 235 E HN -0.110 nan 8.360 nan 0.000 0.453 236 W N 2.153 123.416 121.300 -0.063 0.000 2.700 236 W HA -0.079 4.582 4.660 0.001 0.000 0.320 236 W C -0.900 175.531 176.519 -0.147 0.000 0.942 236 W CA 0.347 57.641 57.345 -0.085 0.000 1.117 236 W CB -0.163 29.252 29.460 -0.075 0.000 1.086 236 W HN 0.094 nan 8.180 nan 0.000 0.541 237 V N 9.558 129.662 119.914 0.317 0.000 2.398 237 V HA 0.330 4.451 4.120 0.001 0.000 0.286 237 V C 1.151 177.357 176.094 0.187 0.000 1.026 237 V CA -0.592 61.728 62.300 0.034 0.000 0.868 237 V CB 1.420 33.142 31.823 -0.169 0.000 0.982 237 V HN 0.552 nan 8.190 nan 0.000 0.443 238 R N 2.838 123.328 120.500 -0.016 0.000 2.206 238 R HA 0.422 4.763 4.340 0.001 0.000 0.198 238 R C 0.076 176.363 176.300 -0.022 0.000 0.986 238 R CA 0.408 56.474 56.100 -0.057 0.000 1.029 238 R CB 0.574 30.716 30.300 -0.263 0.000 0.966 238 R HN 0.642 nan 8.270 nan 0.000 0.487 239 M N 0.467 120.049 119.600 -0.030 0.000 2.414 239 M HA 0.234 4.714 4.480 0.001 0.000 0.287 239 M C -1.983 174.325 176.300 0.013 0.000 1.181 239 M CA -0.672 54.623 55.300 -0.008 0.000 0.933 239 M CB 2.663 35.249 32.600 -0.024 0.000 1.732 239 M HN -0.168 nan 8.290 nan 0.000 0.486 240 V N 1.460 121.396 119.914 0.036 0.000 2.709 240 V HA 0.829 4.950 4.120 0.001 0.000 0.308 240 V C -0.995 175.158 176.094 0.099 0.000 1.062 240 V CA -0.807 61.525 62.300 0.053 0.000 0.901 240 V CB 1.916 33.743 31.823 0.006 0.000 1.003 240 V HN 0.848 nan 8.190 nan 0.000 0.425 241 R N 2.958 123.560 120.500 0.170 0.000 2.621 241 R HA 0.641 4.981 4.340 0.001 0.000 0.284 241 R C -3.076 173.338 176.300 0.191 0.000 0.998 241 R CA -2.030 54.204 56.100 0.224 0.000 0.895 241 R CB 2.757 33.268 30.300 0.353 0.000 1.195 241 R HN 0.470 nan 8.270 nan 0.000 0.450 242 P HA 0.150 nan 4.420 nan 0.000 0.274 242 P C -0.666 176.346 177.300 -0.480 0.000 1.256 242 P CA -0.599 62.423 63.100 -0.129 0.000 0.795 242 P CB 0.598 32.255 31.700 -0.072 0.000 1.038 243 N N -0.152 118.160 118.700 -0.645 0.000 2.421 243 N HA 0.055 4.795 4.740 0.001 0.000 0.285 243 N C 1.089 176.306 175.510 -0.489 0.000 1.027 243 N CA -0.304 52.128 53.050 -1.031 0.000 0.918 243 N CB 0.622 38.487 38.487 -1.037 0.000 1.152 243 N HN 0.257 nan 8.380 nan 0.000 0.485 244 Q N 1.290 120.867 119.800 -0.370 0.000 2.188 244 Q HA -0.310 4.031 4.340 0.001 0.000 0.217 244 Q C 0.283 176.193 176.000 -0.151 0.000 1.018 244 Q CA 2.203 57.902 55.803 -0.173 0.000 0.910 244 Q CB -0.150 28.533 28.738 -0.091 0.000 0.979 244 Q HN 0.756 nan 8.270 nan 0.000 0.413 245 D N -1.906 118.398 120.400 -0.161 0.000 2.350 245 D HA -0.060 4.581 4.640 0.001 0.000 0.216 245 D C 1.226 177.463 176.300 -0.105 0.000 0.968 245 D CA 1.189 55.120 54.000 -0.115 0.000 0.894 245 D CB -0.064 40.678 40.800 -0.096 0.000 0.909 245 D HN 0.568 nan 8.370 nan 0.000 0.520 246 G N -0.579 108.139 108.800 -0.136 0.000 2.225 246 G HA2 -0.353 3.608 3.960 0.001 0.000 0.254 246 G HA3 -0.353 3.608 3.960 0.001 0.000 0.254 246 G C 1.304 176.164 174.900 -0.066 0.000 0.988 246 G CA 0.983 46.030 45.100 -0.088 0.000 0.625 246 G HN 0.394 nan 8.290 nan 0.000 0.527 247 T N -0.206 114.297 114.554 -0.084 0.000 2.995 247 T HA 0.460 4.810 4.350 0.001 0.000 0.269 247 T C 0.934 175.612 174.700 -0.037 0.000 1.091 247 T CA 1.242 63.316 62.100 -0.043 0.000 1.128 247 T CB 0.414 69.258 68.868 -0.039 0.000 0.891 247 T HN 0.444 nan 8.240 nan 0.000 0.492 248 L N -0.458 120.701 121.223 -0.106 0.000 2.327 248 L HA 0.727 5.068 4.340 0.001 0.000 0.258 248 L C -1.259 175.581 176.870 -0.050 0.000 1.024 248 L CA -1.257 53.549 54.840 -0.056 0.000 0.825 248 L CB 2.470 44.490 42.059 -0.064 0.000 1.386 248 L HN -0.042 nan 8.230 nan 0.000 0.417 249 I N 0.959 121.595 120.570 0.110 0.000 2.582 249 I HA 0.702 4.873 4.170 0.001 0.000 0.292 249 I C -0.817 175.538 176.117 0.397 0.000 1.066 249 I CA -0.164 61.225 61.300 0.149 0.000 1.053 249 I CB 2.067 40.007 38.000 -0.101 0.000 1.241 249 I HN 0.580 nan 8.210 nan 0.000 0.421 250 A N 5.081 128.174 122.820 0.455 0.000 2.287 250 A HA 0.795 5.116 4.320 0.001 0.000 0.317 250 A C -0.360 177.372 177.584 0.248 0.000 1.220 250 A CA -0.295 51.971 52.037 0.381 0.000 0.835 250 A CB 0.699 19.897 19.000 0.329 0.000 1.180 250 A HN 0.694 nan 8.150 nan 0.000 0.500 251 S N 0.443 116.320 115.700 0.296 0.000 2.704 251 S HA 0.789 5.260 4.470 0.001 0.000 0.305 251 S C -0.476 174.210 174.600 0.143 0.000 1.107 251 S CA -0.781 57.572 58.200 0.254 0.000 0.993 251 S CB 1.570 65.084 63.200 0.524 0.000 1.110 251 S HN 1.407 nan 8.310 nan 0.000 0.534 252 C N 1.746 121.063 119.300 0.027 0.000 2.931 252 C HA 0.859 5.319 4.460 0.001 0.000 0.370 252 C C -0.544 174.359 174.990 -0.146 0.000 1.071 252 C CA 0.361 59.336 59.018 -0.072 0.000 1.266 252 C CB 0.628 28.308 27.740 -0.100 0.000 1.691 252 C HN 1.394 nan 8.230 nan 0.000 0.511 253 S N 3.629 119.239 115.700 -0.149 0.000 2.672 253 S HA 0.468 4.938 4.470 0.001 0.000 0.271 253 S C -0.012 174.481 174.600 -0.178 0.000 1.171 253 S CA -0.513 57.584 58.200 -0.172 0.000 0.817 253 S CB 1.270 64.355 63.200 -0.192 0.000 1.150 253 S HN 0.632 nan 8.310 nan 0.000 0.478 254 N N 1.384 119.993 118.700 -0.151 0.000 2.457 254 N HA 0.043 4.783 4.740 0.001 0.000 0.180 254 N C 0.663 176.098 175.510 -0.124 0.000 1.050 254 N CA 1.146 54.089 53.050 -0.178 0.000 0.906 254 N CB -0.172 38.253 38.487 -0.104 0.000 0.968 254 N HN 0.714 nan 8.380 nan 0.000 0.445 255 D N 0.312 120.687 120.400 -0.042 0.000 2.332 255 D HA -0.075 4.565 4.640 0.001 0.000 0.244 255 D C -0.331 175.945 176.300 -0.040 0.000 1.136 255 D CA 0.160 54.148 54.000 -0.020 0.000 0.884 255 D CB -0.202 40.627 40.800 0.047 0.000 0.906 255 D HN 0.190 nan 8.370 nan 0.000 0.520 256 Q N -1.203 118.544 119.800 -0.087 0.000 2.503 256 Q HA -0.130 4.211 4.340 0.001 0.000 0.267 256 Q C -0.536 175.443 176.000 -0.035 0.000 1.030 256 Q CA 0.966 56.724 55.803 -0.076 0.000 1.041 256 Q CB -2.167 26.545 28.738 -0.043 0.000 1.406 256 Q HN 0.266 nan 8.270 nan 0.000 0.524 257 T N -0.270 114.260 114.554 -0.040 0.000 2.908 257 T HA 0.652 5.003 4.350 0.001 0.000 0.290 257 T C -0.622 174.033 174.700 -0.075 0.000 1.034 257 T CA -0.543 61.531 62.100 -0.045 0.000 1.010 257 T CB 2.086 70.953 68.868 -0.001 0.000 1.068 257 T HN 0.008 nan 8.240 nan 0.000 0.481 258 V N 3.499 123.299 119.914 -0.190 0.000 2.409 258 V HA 0.523 4.644 4.120 0.001 0.000 0.291 258 V C -0.029 175.932 176.094 -0.222 0.000 1.020 258 V CA -0.798 61.369 62.300 -0.221 0.000 0.848 258 V CB 1.564 33.122 31.823 -0.441 0.000 0.990 258 V HN 0.675 nan 8.190 nan 0.000 0.430 259 R N 2.951 123.404 120.500 -0.080 0.000 2.460 259 R HA 0.735 5.076 4.340 0.001 0.000 0.303 259 R C -1.314 174.879 176.300 -0.178 0.000 0.968 259 R CA -0.669 55.266 56.100 -0.274 0.000 0.889 259 R CB 2.339 32.320 30.300 -0.531 0.000 1.123 259 R HN 0.507 nan 8.270 nan 0.000 0.455 260 V N 3.759 123.498 119.914 -0.292 0.000 2.357 260 V HA 0.318 4.438 4.120 0.001 0.000 0.284 260 V C -0.920 175.090 176.094 -0.139 0.000 1.018 260 V CA -0.753 61.519 62.300 -0.047 0.000 0.841 260 V CB 0.732 32.556 31.823 0.001 0.000 0.991 260 V HN 0.644 nan 8.190 nan 0.000 0.437 261 W N 3.073 124.363 121.300 -0.016 0.000 2.570 261 W HA 0.647 5.308 4.660 0.001 0.000 0.337 261 W C -0.241 176.269 176.519 -0.015 0.000 1.067 261 W CA -1.030 56.288 57.345 -0.046 0.000 1.229 261 W CB 1.119 30.470 29.460 -0.182 0.000 1.355 261 W HN 0.230 nan 8.180 nan 0.000 0.555 262 V N 3.675 123.740 119.914 0.252 0.000 2.405 262 V HA -0.063 4.057 4.120 0.001 0.000 0.264 262 V C 0.964 177.195 176.094 0.228 0.000 1.048 262 V CA -0.051 62.356 62.300 0.179 0.000 0.966 262 V CB 0.734 32.636 31.823 0.132 0.000 1.015 262 V HN 0.718 nan 8.190 nan 0.000 0.477 263 V N 5.504 125.515 119.914 0.162 0.000 2.380 263 V HA -0.263 3.858 4.120 0.001 0.000 0.251 263 V C 2.276 178.489 176.094 0.199 0.000 1.063 263 V CA 2.803 65.217 62.300 0.190 0.000 1.055 263 V CB -0.130 31.755 31.823 0.103 0.000 0.657 263 V HN 1.001 nan 8.190 nan 0.000 0.455 264 A N -1.364 121.535 122.820 0.132 0.000 1.878 264 A HA -0.090 4.231 4.320 0.001 0.000 0.213 264 A C 2.209 179.843 177.584 0.084 0.000 1.192 264 A CA 1.913 54.005 52.037 0.090 0.000 0.619 264 A CB -0.653 18.386 19.000 0.065 0.000 0.837 264 A HN 0.523 nan 8.150 nan 0.000 0.446 265 T N 0.224 114.840 114.554 0.103 0.000 3.081 265 T HA 0.073 4.424 4.350 0.001 0.000 0.250 265 T C 0.872 175.644 174.700 0.120 0.000 1.100 265 T CA 0.691 62.842 62.100 0.084 0.000 1.038 265 T CB -0.009 68.900 68.868 0.068 0.000 0.962 265 T HN 0.741 nan 8.240 nan 0.000 0.516 266 K N 1.508 122.041 120.400 0.222 0.000 3.274 266 K HA -0.287 4.033 4.320 0.001 0.000 0.305 266 K C -0.233 176.591 176.600 0.373 0.000 1.225 266 K CA 1.429 57.935 56.287 0.366 0.000 0.904 266 K CB -2.341 30.235 32.500 0.125 0.000 1.227 266 K HN 0.709 nan 8.250 nan 0.000 0.453 267 E N 0.605 120.944 120.200 0.232 0.000 2.369 267 E HA 0.360 4.710 4.350 0.001 0.000 0.255 267 E C 0.220 176.888 176.600 0.113 0.000 1.172 267 E CA -0.404 56.081 56.400 0.141 0.000 0.932 267 E CB 1.236 30.974 29.700 0.064 0.000 1.040 267 E HN 0.458 nan 8.360 nan 0.000 0.454 268 C N 1.752 121.002 119.300 -0.083 0.000 2.346 268 C HA 0.409 4.870 4.460 0.001 0.000 0.326 268 C C 0.982 175.841 174.990 -0.218 0.000 1.224 268 C CA -0.825 58.031 59.018 -0.271 0.000 1.408 268 C CB 0.974 28.198 27.740 -0.861 0.000 2.089 268 C HN 0.810 nan 8.230 nan 0.000 0.456 269 K N 2.618 122.935 120.400 -0.138 0.000 2.147 269 K HA 0.061 4.382 4.320 0.001 0.000 0.205 269 K C 0.922 177.442 176.600 -0.132 0.000 1.049 269 K CA 1.495 57.724 56.287 -0.097 0.000 0.936 269 K CB 0.087 32.562 32.500 -0.042 0.000 0.722 269 K HN 0.930 nan 8.250 nan 0.000 0.446 270 A N 0.862 123.565 122.820 -0.194 0.000 2.515 270 A HA 0.425 4.745 4.320 0.001 0.000 0.298 270 A C -1.417 175.993 177.584 -0.290 0.000 1.059 270 A CA -0.605 51.312 52.037 -0.200 0.000 0.698 270 A CB 1.720 20.627 19.000 -0.155 0.000 1.289 270 A HN 0.076 nan 8.150 nan 0.000 0.404 271 E N 1.807 121.859 120.200 -0.246 0.000 2.182 271 E HA 0.489 4.839 4.350 0.001 0.000 0.258 271 E C -1.446 175.023 176.600 -0.219 0.000 0.879 271 E CA -0.357 55.887 56.400 -0.260 0.000 0.754 271 E CB 0.983 30.548 29.700 -0.225 0.000 1.162 271 E HN 0.621 nan 8.360 nan 0.000 0.419 272 L N 4.728 125.764 121.223 -0.311 0.000 2.261 272 L HA 0.392 4.732 4.340 0.001 0.000 0.289 272 L C 1.538 178.246 176.870 -0.271 0.000 1.059 272 L CA -0.335 54.261 54.840 -0.406 0.000 0.816 272 L CB 0.826 42.273 42.059 -1.019 0.000 1.191 272 L HN 0.453 nan 8.230 nan 0.000 0.431 273 R N 1.333 121.797 120.500 -0.060 0.000 2.175 273 R HA 0.056 4.397 4.340 0.001 0.000 0.202 273 R C 0.456 176.804 176.300 0.080 0.000 1.018 273 R CA 0.313 56.413 56.100 -0.000 0.000 1.029 273 R CB 0.546 30.846 30.300 -0.000 0.000 0.959 273 R HN 0.628 nan 8.270 nan 0.000 0.480 274 E N 1.299 121.608 120.200 0.181 0.000 2.528 274 E HA -0.005 4.346 4.350 0.001 0.000 0.237 274 E C -0.404 176.216 176.600 0.034 0.000 1.408 274 E CA 0.308 56.776 56.400 0.114 0.000 1.571 274 E CB -0.138 29.608 29.700 0.076 0.000 1.395 274 E HN 0.237 nan 8.360 nan 0.000 0.438 275 H N 0.495 119.639 119.070 0.123 0.000 2.479 275 H HA 0.297 4.854 4.556 0.001 0.000 0.335 275 H C 1.135 176.486 175.328 0.039 0.000 1.142 275 H CA -0.356 55.741 56.048 0.082 0.000 1.234 275 H CB 1.315 31.110 29.762 0.053 0.000 1.503 275 H HN 0.067 nan 8.280 nan 0.000 0.510 276 R N 0.533 121.150 120.500 0.195 0.000 2.280 276 R HA 0.072 4.413 4.340 0.001 0.000 0.195 276 R C 0.401 176.791 176.300 0.149 0.000 0.935 276 R CA 0.319 56.496 56.100 0.129 0.000 1.033 276 R CB 0.665 31.029 30.300 0.106 0.000 0.964 276 R HN 0.547 nan 8.270 nan 0.000 0.489 277 H N -0.964 118.103 119.070 -0.004 0.000 2.960 277 H HA 0.167 4.724 4.556 0.001 0.000 0.323 277 H C -0.722 174.498 175.328 -0.180 0.000 1.326 277 H CA -0.790 55.201 56.048 -0.096 0.000 1.124 277 H CB 2.001 31.687 29.762 -0.127 0.000 1.853 277 H HN -0.292 nan 8.280 nan 0.000 0.536 278 V N 2.397 122.070 119.914 -0.403 0.000 2.790 278 V HA -0.116 4.005 4.120 0.001 0.000 0.304 278 V C 0.204 176.096 176.094 -0.337 0.000 1.142 278 V CA 0.527 62.602 62.300 -0.376 0.000 1.282 278 V CB 0.159 31.692 31.823 -0.484 0.000 0.877 278 V HN 0.314 nan 8.190 nan 0.000 0.504 279 V N 5.066 124.782 119.914 -0.329 0.000 2.439 279 V HA 0.340 4.461 4.120 0.001 0.000 0.282 279 V C 0.751 176.651 176.094 -0.323 0.000 1.039 279 V CA -0.382 61.703 62.300 -0.357 0.000 0.913 279 V CB 1.345 32.961 31.823 -0.345 0.000 0.983 279 V HN 0.958 nan 8.190 nan 0.000 0.460 280 E N 1.219 121.237 120.200 -0.302 0.000 2.490 280 E HA 0.238 4.588 4.350 0.001 0.000 0.209 280 E C -0.427 176.063 176.600 -0.183 0.000 0.971 280 E CA 0.211 56.453 56.400 -0.262 0.000 0.988 280 E CB 1.038 30.580 29.700 -0.264 0.000 1.029 280 E HN 0.809 nan 8.360 nan 0.000 0.496 281 C N 0.690 119.887 119.300 -0.172 0.000 2.888 281 C HA 0.646 5.107 4.460 0.001 0.000 0.308 281 C C -0.874 174.052 174.990 -0.107 0.000 1.213 281 C CA -0.940 58.009 59.018 -0.116 0.000 1.461 281 C CB 1.144 28.823 27.740 -0.103 0.000 1.934 281 C HN 0.219 nan 8.230 nan 0.000 0.474 282 I N 0.391 120.924 120.570 -0.060 0.000 2.722 282 I HA 0.738 4.908 4.170 0.001 0.000 0.292 282 I C -0.638 175.490 176.117 0.019 0.000 1.267 282 I CA -0.223 61.041 61.300 -0.061 0.000 1.036 282 I CB 1.770 39.709 38.000 -0.102 0.000 1.281 282 I HN 0.502 nan 8.210 nan 0.000 0.423 283 S N 3.396 119.113 115.700 0.028 0.000 2.549 283 S HA 0.707 5.177 4.470 0.001 0.000 0.280 283 S C -1.834 172.874 174.600 0.179 0.000 1.109 283 S CA -0.403 57.904 58.200 0.178 0.000 0.905 283 S CB 1.164 64.499 63.200 0.225 0.000 1.081 283 S HN 0.536 nan 8.310 nan 0.000 0.477 284 W N 2.272 123.690 121.300 0.197 0.000 2.381 284 W HA 0.679 5.339 4.660 0.001 0.000 0.329 284 W C 0.434 177.032 176.519 0.131 0.000 1.157 284 W CA -0.511 56.934 57.345 0.166 0.000 1.240 284 W CB 0.884 30.402 29.460 0.096 0.000 1.199 284 W HN 0.796 nan 8.180 nan 0.000 0.579 285 A N 4.376 127.320 122.820 0.207 0.000 2.401 285 A HA 0.534 4.855 4.320 0.001 0.000 0.259 285 A C -1.930 175.589 177.584 -0.109 0.000 1.103 285 A CA -0.826 50.995 52.037 -0.360 0.000 0.789 285 A CB -0.139 18.666 19.000 -0.326 0.000 1.035 285 A HN 0.491 nan 8.150 nan 0.000 0.491 286 P HA 0.225 nan 4.420 nan 0.000 0.315 286 P C -0.464 176.835 177.300 -0.002 0.000 1.370 286 P CA -0.279 62.808 63.100 -0.021 0.000 0.854 286 P CB -0.006 31.719 31.700 0.042 0.000 2.140 287 E N 0.484 120.702 120.200 0.030 0.000 2.148 287 E HA 0.315 4.666 4.350 0.001 0.000 0.308 287 E C -0.540 176.095 176.600 0.058 0.000 1.278 287 E CA -0.187 56.240 56.400 0.044 0.000 1.368 287 E CB -1.139 28.586 29.700 0.042 0.000 1.229 287 E HN 0.233 nan 8.360 nan 0.000 0.494 288 S N -0.632 115.113 115.700 0.076 0.000 2.663 288 S HA 0.035 4.505 4.470 0.001 0.000 0.215 288 S C 0.501 175.205 174.600 0.174 0.000 0.758 288 S CA -0.636 57.680 58.200 0.195 0.000 0.967 288 S CB -0.313 63.029 63.200 0.237 0.000 1.586 288 S HN 0.152 nan 8.310 nan 0.000 0.506 289 S N 1.366 117.124 115.700 0.097 0.000 2.595 289 S HA 0.004 4.474 4.470 0.001 0.000 0.235 289 S C 1.339 175.934 174.600 -0.008 0.000 0.974 289 S CA 0.616 58.829 58.200 0.021 0.000 0.942 289 S CB -0.828 62.446 63.200 0.123 0.000 0.766 289 S HN 0.843 nan 8.310 nan 0.000 0.536 290 Y N 2.616 122.886 120.300 -0.050 0.000 2.274 290 Y HA -0.204 4.346 4.550 0.001 0.000 0.290 290 Y C 2.192 178.049 175.900 -0.072 0.000 1.145 290 Y CA 1.168 59.239 58.100 -0.048 0.000 1.203 290 Y CB -0.979 37.460 38.460 -0.035 0.000 0.984 290 Y HN 0.332 nan 8.280 nan 0.000 0.533 291 S N -0.359 114.811 115.700 -0.883 0.000 2.428 291 S HA -0.348 4.122 4.470 0.001 0.000 0.240 291 S C 2.155 176.413 174.600 -0.570 0.000 1.036 291 S CA 1.381 59.060 58.200 -0.868 0.000 1.009 291 S CB -1.302 61.728 63.200 -0.283 0.000 0.803 291 S HN 0.642 nan 8.310 nan 0.000 0.486 292 S N 1.992 117.402 115.700 -0.483 0.000 2.425 292 S HA -0.251 4.220 4.470 0.001 0.000 0.256 292 S C 1.601 176.063 174.600 -0.230 0.000 1.101 292 S CA 1.991 60.006 58.200 -0.310 0.000 1.188 292 S CB -0.915 62.180 63.200 -0.176 0.000 1.085 292 S HN 0.671 nan 8.310 nan 0.000 0.439 293 I N 1.124 121.551 120.570 -0.240 0.000 2.242 293 I HA -0.403 3.768 4.170 0.001 0.000 0.242 293 I C 2.441 178.483 176.117 -0.125 0.000 0.998 293 I CA 2.097 63.302 61.300 -0.158 0.000 1.283 293 I CB -0.670 37.243 38.000 -0.146 0.000 0.985 293 I HN 0.484 nan 8.210 nan 0.000 0.415 294 S N -1.166 114.442 115.700 -0.154 0.000 2.423 294 S HA -0.083 4.388 4.470 0.001 0.000 0.231 294 S C 0.824 175.381 174.600 -0.072 0.000 1.014 294 S CA 0.809 58.954 58.200 -0.091 0.000 0.965 294 S CB -0.108 63.053 63.200 -0.065 0.000 0.785 294 S HN 0.535 nan 8.310 nan 0.000 0.495 295 E N -0.202 119.945 120.200 -0.087 0.000 2.768 295 E HA 0.535 4.885 4.350 0.001 0.000 0.290 295 E C -0.650 175.920 176.600 -0.049 0.000 1.100 295 E CA -0.088 56.276 56.400 -0.060 0.000 0.768 295 E CB 1.410 31.078 29.700 -0.054 0.000 1.501 295 E HN 0.352 nan 8.360 nan 0.000 0.384 296 A N 1.769 124.565 122.820 -0.040 0.000 2.469 296 A HA 0.217 4.538 4.320 0.001 0.000 0.245 296 A C 0.930 178.512 177.584 -0.004 0.000 1.221 296 A CA 0.062 52.085 52.037 -0.024 0.000 0.946 296 A CB 0.417 19.395 19.000 -0.037 0.000 1.049 296 A HN 0.391 nan 8.150 nan 0.000 0.529 297 T N -1.541 113.008 114.554 -0.007 0.000 2.900 297 T HA 0.605 4.956 4.350 0.001 0.000 0.326 297 T C 1.365 176.068 174.700 0.004 0.000 1.145 297 T CA 0.391 62.489 62.100 -0.002 0.000 0.963 297 T CB 0.733 69.597 68.868 -0.007 0.000 1.512 297 T HN 1.279 nan 8.240 nan 0.000 0.552 298 G N -0.383 108.418 108.800 0.002 0.000 1.819 298 G HA2 0.137 4.098 3.960 0.001 0.000 0.217 298 G HA3 0.137 4.098 3.960 0.001 0.000 0.217 298 G C -0.057 174.846 174.900 0.004 0.000 1.982 298 G CA 0.231 45.334 45.100 0.004 0.000 1.468 298 G HN 1.108 nan 8.290 nan 0.000 0.474 299 S N -0.002 115.703 115.700 0.008 0.000 2.606 299 S HA 0.661 5.131 4.470 0.001 0.000 0.290 299 S C 0.041 174.647 174.600 0.011 0.000 1.103 299 S CA 1.379 59.583 58.200 0.007 0.000 0.870 299 S CB 0.620 63.823 63.200 0.005 0.000 1.077 299 S HN 2.488 nan 8.310 nan 0.000 0.448 309 P HA 0.743 nan 4.420 nan 0.000 0.303 309 P C -1.590 175.434 177.300 -0.459 0.000 1.350 309 P CA -0.687 62.319 63.100 -0.156 0.000 0.880 309 P CB 1.278 33.046 31.700 0.113 0.000 1.018 310 F N 2.878 122.922 119.950 0.157 0.000 2.493 310 F HA 0.577 5.105 4.527 0.001 0.000 0.329 310 F C 0.277 176.087 175.800 0.016 0.000 1.126 310 F CA -0.848 57.194 58.000 0.071 0.000 0.937 310 F CB 2.125 41.154 39.000 0.049 0.000 1.146 310 F HN 0.170 nan 8.300 nan 0.000 0.442 311 L N 4.003 125.277 121.223 0.084 0.000 2.422 311 L HA 0.763 5.104 4.340 0.001 0.000 0.264 311 L C -1.943 175.015 176.870 0.146 0.000 0.984 311 L CA -0.788 53.991 54.840 -0.102 0.000 0.819 311 L CB 2.203 43.771 42.059 -0.818 0.000 1.330 311 L HN 0.536 nan 8.230 nan 0.000 0.410 312 L N 2.875 124.170 121.223 0.120 0.000 2.334 312 L HA 0.685 5.026 4.340 0.001 0.000 0.275 312 L C -0.107 176.801 176.870 0.062 0.000 1.036 312 L CA -0.619 54.304 54.840 0.137 0.000 0.807 312 L CB 1.895 43.937 42.059 -0.028 0.000 1.231 312 L HN 0.840 nan 8.230 nan 0.000 0.438 313 S N 0.006 115.806 115.700 0.166 0.000 2.733 313 S HA 0.656 5.127 4.470 0.001 0.000 0.294 313 S C -0.293 174.300 174.600 -0.012 0.000 1.149 313 S CA -0.735 57.489 58.200 0.038 0.000 1.034 313 S CB 1.572 64.779 63.200 0.012 0.000 1.015 313 S HN 0.801 nan 8.310 nan 0.000 0.486 314 G N 1.710 110.428 108.800 -0.137 0.000 2.332 314 G HA2 0.579 4.540 3.960 0.001 0.000 0.310 314 G HA3 0.579 4.540 3.960 0.001 0.000 0.310 314 G C -0.016 174.711 174.900 -0.288 0.000 1.123 314 G CA -0.420 44.579 45.100 -0.169 0.000 0.873 314 G HN 1.035 nan 8.290 nan 0.000 0.460 315 S N 1.627 117.147 115.700 -0.301 0.000 2.921 315 S HA 0.587 5.058 4.470 0.001 0.000 0.315 315 S C 0.207 174.657 174.600 -0.250 0.000 1.087 315 S CA -1.033 56.953 58.200 -0.355 0.000 0.877 315 S CB 1.585 64.498 63.200 -0.479 0.000 1.340 315 S HN 0.447 nan 8.310 nan 0.000 0.622 316 R N 0.634 120.986 120.500 -0.247 0.000 2.997 316 R HA 0.372 4.712 4.340 0.001 0.000 0.358 316 R C -0.875 175.361 176.300 -0.107 0.000 1.191 316 R CA -0.164 55.748 56.100 -0.312 0.000 1.113 316 R CB 0.030 29.872 30.300 -0.764 0.000 1.433 316 R HN 0.507 nan 8.270 nan 0.000 0.584 317 D N 0.892 121.300 120.400 0.013 0.000 2.369 317 D HA 0.037 4.677 4.640 0.001 0.000 0.211 317 D C 0.001 176.344 176.300 0.072 0.000 1.077 317 D CA -0.110 53.928 54.000 0.064 0.000 0.842 317 D CB 0.546 41.421 40.800 0.125 0.000 0.947 317 D HN 0.072 nan 8.370 nan 0.000 0.509 318 K N -0.086 120.361 120.400 0.078 0.000 3.230 318 K HA -0.143 4.177 4.320 0.001 0.000 0.285 318 K C -0.013 176.649 176.600 0.104 0.000 1.196 318 K CA 1.069 57.418 56.287 0.104 0.000 0.838 318 K CB -2.552 30.015 32.500 0.113 0.000 1.262 318 K HN 0.381 nan 8.250 nan 0.000 0.492 319 T N -1.621 112.984 114.554 0.086 0.000 2.940 319 T HA 0.829 5.180 4.350 0.001 0.000 0.288 319 T C 0.020 174.745 174.700 0.042 0.000 1.033 319 T CA -1.077 61.071 62.100 0.080 0.000 1.033 319 T CB 1.951 70.890 68.868 0.117 0.000 1.079 319 T HN 0.172 nan 8.240 nan 0.000 0.496 320 I N 0.560 121.099 120.570 -0.052 0.000 2.582 320 I HA 0.510 4.680 4.170 0.001 0.000 0.292 320 I C -0.300 175.759 176.117 -0.096 0.000 1.066 320 I CA -0.939 60.309 61.300 -0.087 0.000 1.053 320 I CB 2.345 40.193 38.000 -0.254 0.000 1.241 320 I HN 0.449 nan 8.210 nan 0.000 0.421 321 K N 5.898 126.348 120.400 0.084 0.000 2.316 321 K HA 0.640 4.960 4.320 0.001 0.000 0.251 321 K C -1.114 175.465 176.600 -0.035 0.000 0.934 321 K CA -0.886 55.395 56.287 -0.010 0.000 0.802 321 K CB 2.618 35.155 32.500 0.062 0.000 1.171 321 K HN 0.512 nan 8.250 nan 0.000 0.426 322 M N 2.063 121.467 119.600 -0.328 0.000 2.233 322 M HA 0.323 4.804 4.480 0.001 0.000 0.355 322 M C -1.302 174.766 176.300 -0.387 0.000 1.191 322 M CA -0.121 55.068 55.300 -0.184 0.000 1.101 322 M CB 0.581 33.094 32.600 -0.145 0.000 1.592 322 M HN 0.486 nan 8.290 nan 0.000 0.461 323 W N 1.240 122.581 121.300 0.069 0.000 3.211 323 W HA 0.301 4.961 4.660 0.001 0.000 0.335 323 W C -0.910 175.612 176.519 0.005 0.000 1.113 323 W CA -1.081 56.276 57.345 0.019 0.000 1.235 323 W CB 0.784 30.192 29.460 -0.087 0.000 1.365 323 W HN 0.552 nan 8.180 nan 0.000 0.476 324 D N 0.530 120.991 120.400 0.102 0.000 2.317 324 D HA 0.310 4.950 4.640 0.001 0.000 0.234 324 D C 0.576 176.754 176.300 -0.203 0.000 1.112 324 D CA -0.582 53.158 54.000 -0.433 0.000 0.840 324 D CB 1.722 42.127 40.800 -0.658 0.000 1.078 324 D HN 0.176 nan 8.370 nan 0.000 0.486 325 V N 2.764 122.540 119.914 -0.230 0.000 2.720 325 V HA -0.239 3.882 4.120 0.001 0.000 0.256 325 V C 2.092 178.131 176.094 -0.091 0.000 1.082 325 V CA 1.674 63.907 62.300 -0.112 0.000 1.101 325 V CB -1.157 30.636 31.823 -0.051 0.000 0.693 325 V HN 0.686 nan 8.190 nan 0.000 0.479 326 S N 2.082 117.699 115.700 -0.138 0.000 2.363 326 S HA -0.261 4.210 4.470 0.001 0.000 0.218 326 S C 2.167 176.737 174.600 -0.050 0.000 1.035 326 S CA 2.087 60.234 58.200 -0.088 0.000 1.043 326 S CB -1.202 61.935 63.200 -0.105 0.000 0.986 326 S HN 0.763 nan 8.310 nan 0.000 0.423 327 T N -1.383 113.147 114.554 -0.040 0.000 2.985 327 T HA 0.321 4.672 4.350 0.001 0.000 0.266 327 T C 1.686 176.388 174.700 0.002 0.000 1.076 327 T CA 1.021 63.115 62.100 -0.010 0.000 1.135 327 T CB -0.921 67.952 68.868 0.007 0.000 0.890 327 T HN 1.230 nan 8.240 nan 0.000 0.480 328 G N 1.515 110.321 108.800 0.010 0.000 2.147 328 G HA2 -0.188 3.773 3.960 0.001 0.000 0.244 328 G HA3 -0.188 3.773 3.960 0.001 0.000 0.244 328 G C -0.027 174.961 174.900 0.145 0.000 1.005 328 G CA 0.239 45.368 45.100 0.049 0.000 0.713 328 G HN 0.483 nan 8.290 nan 0.000 0.515 329 M N -0.038 119.638 119.600 0.128 0.000 2.423 329 M HA 0.435 4.916 4.480 0.001 0.000 0.335 329 M C 1.082 177.369 176.300 -0.022 0.000 1.177 329 M CA -1.361 53.988 55.300 0.081 0.000 1.038 329 M CB 1.113 33.714 32.600 0.000 0.000 1.641 329 M HN 0.529 nan 8.290 nan 0.000 0.455 330 C N 5.383 124.455 119.300 -0.380 0.000 2.566 330 C HA 0.361 4.821 4.460 0.001 0.000 0.393 330 C C 1.379 176.039 174.990 -0.549 0.000 1.309 330 C CA -0.504 57.870 59.018 -1.074 0.000 1.801 330 C CB -1.334 25.637 27.740 -1.282 0.000 2.493 330 C HN 0.885 nan 8.230 nan 0.000 0.575 331 L N 5.098 126.029 121.223 -0.488 0.000 2.208 331 L HA 0.272 4.612 4.340 0.001 0.000 0.196 331 L C 1.378 178.083 176.870 -0.274 0.000 1.130 331 L CA 0.308 54.996 54.840 -0.254 0.000 0.791 331 L CB -0.828 41.164 42.059 -0.112 0.000 0.969 331 L HN 0.547 nan 8.230 nan 0.000 0.468 332 M N 0.175 119.596 119.600 -0.298 0.000 2.342 332 M HA 0.270 4.751 4.480 0.001 0.000 0.332 332 M C -0.778 175.338 176.300 -0.307 0.000 1.166 332 M CA 0.087 55.238 55.300 -0.249 0.000 1.086 332 M CB 1.715 34.194 32.600 -0.203 0.000 1.541 332 M HN 0.053 nan 8.290 nan 0.000 0.462 333 T N 3.391 117.811 114.554 -0.223 0.000 3.009 333 T HA 0.430 4.781 4.350 0.001 0.000 0.346 333 T C -0.383 174.220 174.700 -0.161 0.000 1.092 333 T CA -0.553 61.429 62.100 -0.197 0.000 1.080 333 T CB 0.306 69.079 68.868 -0.159 0.000 1.037 333 T HN 0.450 nan 8.240 nan 0.000 0.487 334 L N 3.519 124.585 121.223 -0.261 0.000 2.369 334 L HA 0.332 4.672 4.340 0.001 0.000 0.279 334 L C 0.127 176.947 176.870 -0.084 0.000 1.108 334 L CA -0.532 54.075 54.840 -0.389 0.000 0.852 334 L CB 0.708 42.112 42.059 -1.092 0.000 1.169 334 L HN 0.335 nan 8.230 nan 0.000 0.452 335 V N 4.496 124.503 119.914 0.154 0.000 2.247 335 V HA 0.263 4.383 4.120 0.001 0.000 0.262 335 V C 1.013 177.356 176.094 0.415 0.000 1.096 335 V CA -0.300 62.127 62.300 0.213 0.000 0.895 335 V CB 0.431 32.330 31.823 0.127 0.000 1.141 335 V HN 0.918 nan 8.190 nan 0.000 0.478 336 G N 2.930 112.050 108.800 0.532 0.000 2.509 336 G HA2 0.331 4.291 3.960 0.001 0.000 0.269 336 G HA3 0.331 4.291 3.960 0.001 0.000 0.269 336 G C 0.190 175.316 174.900 0.377 0.000 1.416 336 G CA -0.489 44.989 45.100 0.630 0.000 1.052 336 G HN 0.738 nan 8.290 nan 0.000 0.542 337 H N -1.289 117.855 119.070 0.124 0.000 1.964 337 H HA 0.212 4.769 4.556 0.001 0.000 0.305 337 H C 0.174 175.542 175.328 0.067 0.000 1.823 337 H CA -0.092 55.992 56.048 0.060 0.000 1.402 337 H CB 0.582 30.354 29.762 0.016 0.000 1.726 337 H HN 0.320 nan 8.280 nan 0.000 0.586 338 D N -1.565 118.942 120.400 0.178 0.000 2.349 338 D HA 0.107 4.748 4.640 0.001 0.000 0.215 338 D C 0.165 176.496 176.300 0.051 0.000 1.016 338 D CA 0.488 54.544 54.000 0.094 0.000 0.870 338 D CB 0.287 41.128 40.800 0.069 0.000 0.917 338 D HN 0.347 nan 8.370 nan 0.000 0.524 339 N N -1.632 117.094 118.700 0.044 0.000 3.550 339 N HA 0.233 4.973 4.740 0.001 0.000 0.345 339 N C -1.408 174.192 175.510 0.149 0.000 1.647 339 N CA -0.862 52.203 53.050 0.026 0.000 0.737 339 N CB 0.800 39.214 38.487 -0.120 0.000 2.178 339 N HN -0.182 nan 8.380 nan 0.000 0.638 340 W N 2.048 123.243 121.300 -0.174 0.000 2.253 340 W HA 0.283 4.944 4.660 0.001 0.000 0.322 340 W C -0.455 175.952 176.519 -0.186 0.000 1.342 340 W CA -0.698 56.532 57.345 -0.192 0.000 1.218 340 W CB -0.314 28.990 29.460 -0.261 0.000 1.205 340 W HN 0.027 nan 8.180 nan 0.000 0.551 341 V N 5.714 125.653 119.914 0.042 0.000 2.607 341 V HA 0.392 4.513 4.120 0.001 0.000 0.289 341 V C 0.993 177.055 176.094 -0.053 0.000 1.053 341 V CA -0.762 61.527 62.300 -0.019 0.000 0.996 341 V CB 1.549 33.351 31.823 -0.035 0.000 0.995 341 V HN 0.502 nan 8.190 nan 0.000 0.476 342 R N 1.849 122.320 120.500 -0.049 0.000 2.487 342 R HA 0.364 4.704 4.340 0.001 0.000 0.272 342 R C 0.438 176.711 176.300 -0.045 0.000 0.928 342 R CA 0.454 56.523 56.100 -0.052 0.000 1.077 342 R CB 1.712 31.989 30.300 -0.037 0.000 1.265 342 R HN 0.895 nan 8.270 nan 0.000 0.537 343 G N 0.263 109.037 108.800 -0.043 0.000 2.755 343 G HA2 0.471 4.432 3.960 0.001 0.000 0.297 343 G HA3 0.471 4.432 3.960 0.001 0.000 0.297 343 G C -1.617 173.259 174.900 -0.040 0.000 1.441 343 G CA -0.248 44.833 45.100 -0.032 0.000 0.964 343 G HN -0.094 nan 8.290 nan 0.000 0.540 344 V N 2.660 122.553 119.914 -0.035 0.000 2.760 344 V HA 0.732 4.853 4.120 0.001 0.000 0.309 344 V C -0.597 175.479 176.094 -0.029 0.000 1.077 344 V CA -0.720 61.538 62.300 -0.070 0.000 0.910 344 V CB 1.945 33.711 31.823 -0.096 0.000 1.008 344 V HN 0.740 nan 8.190 nan 0.000 0.424 345 L N 3.058 124.228 121.223 -0.088 0.000 2.469 345 L HA 0.641 4.982 4.340 0.001 0.000 0.256 345 L C -1.630 175.163 176.870 -0.128 0.000 1.006 345 L CA -0.398 54.451 54.840 0.015 0.000 0.832 345 L CB 2.770 44.872 42.059 0.073 0.000 1.421 345 L HN 0.538 nan 8.230 nan 0.000 0.410 346 F N -0.346 119.706 119.950 0.170 0.000 2.507 346 F HA 0.417 4.945 4.527 0.001 0.000 0.327 346 F C 0.746 176.731 175.800 0.308 0.000 1.068 346 F CA -0.327 57.807 58.000 0.223 0.000 0.965 346 F CB 1.245 40.377 39.000 0.220 0.000 1.192 346 F HN 0.489 nan 8.300 nan 0.000 0.476 347 H N -0.002 119.326 119.070 0.430 0.000 2.355 347 H HA 0.044 4.600 4.556 0.001 0.000 0.367 347 H C 1.216 176.876 175.328 0.553 0.000 1.912 347 H CA 0.824 57.093 56.048 0.369 0.000 1.424 347 H CB 0.519 30.516 29.762 0.391 0.000 1.612 347 H HN 0.521 nan 8.280 nan 0.000 0.557 348 S N -1.296 114.453 115.700 0.082 0.000 2.496 348 S HA 0.157 4.628 4.470 0.001 0.000 0.224 348 S C 0.801 175.445 174.600 0.072 0.000 0.996 348 S CA 0.499 58.790 58.200 0.153 0.000 0.927 348 S CB -0.246 63.069 63.200 0.192 0.000 0.774 348 S HN 0.766 nan 8.310 nan 0.000 0.524 349 G N -0.345 108.527 108.800 0.121 0.000 2.736 349 G HA2 0.501 4.462 3.960 0.001 0.000 0.229 349 G HA3 0.501 4.462 3.960 0.001 0.000 0.229 349 G C 0.477 175.531 174.900 0.256 0.000 1.380 349 G CA -0.001 45.192 45.100 0.155 0.000 1.040 349 G HN 0.253 nan 8.290 nan 0.000 0.568 350 G N -0.914 107.982 108.800 0.160 0.000 3.518 350 G HA2 0.274 4.235 3.960 0.001 0.000 0.273 350 G HA3 0.274 4.235 3.960 0.001 0.000 0.273 350 G C 0.980 176.035 174.900 0.259 0.000 1.199 350 G CA -0.041 45.267 45.100 0.347 0.000 0.899 350 G HN 0.470 nan 8.290 nan 0.000 0.533 351 K N -0.322 120.110 120.400 0.053 0.000 2.063 351 K HA 0.237 4.558 4.320 0.001 0.000 0.204 351 K C -0.110 176.255 176.600 -0.392 0.000 1.039 351 K CA 0.565 56.571 56.287 -0.468 0.000 0.957 351 K CB 0.203 32.132 32.500 -0.952 0.000 0.764 351 K HN 0.319 nan 8.250 nan 0.000 0.447 352 F N 0.514 120.642 119.950 0.296 0.000 2.532 352 F HA 0.443 4.971 4.527 0.001 0.000 0.321 352 F C -0.169 175.861 175.800 0.383 0.000 1.089 352 F CA -1.283 56.889 58.000 0.286 0.000 0.926 352 F CB 1.604 40.531 39.000 -0.123 0.000 1.168 352 F HN -0.208 nan 8.300 nan 0.000 0.459 353 I N 3.907 124.758 120.570 0.469 0.000 2.378 353 I HA 0.335 4.505 4.170 0.001 0.000 0.291 353 I C -0.838 175.346 176.117 0.112 0.000 0.992 353 I CA -0.457 60.825 61.300 -0.030 0.000 1.154 353 I CB 1.444 39.188 38.000 -0.427 0.000 1.315 353 I HN 0.342 nan 8.210 nan 0.000 0.448 354 L N 5.781 127.008 121.223 0.006 0.000 2.317 354 L HA 0.580 4.920 4.340 0.001 0.000 0.281 354 L C -0.307 176.583 176.870 0.035 0.000 1.024 354 L CA -0.451 54.414 54.840 0.042 0.000 0.810 354 L CB 1.848 43.883 42.059 -0.041 0.000 1.240 354 L HN 0.616 nan 8.230 nan 0.000 0.427 355 S N 1.017 116.784 115.700 0.111 0.000 2.532 355 S HA 0.594 5.065 4.470 0.001 0.000 0.299 355 S C -0.582 174.033 174.600 0.025 0.000 1.105 355 S CA -0.895 57.352 58.200 0.080 0.000 1.018 355 S CB 1.674 65.004 63.200 0.216 0.000 1.021 355 S HN 0.762 nan 8.310 nan 0.000 0.483 356 C N 1.733 121.023 119.300 -0.016 0.000 2.456 356 C HA 1.018 5.478 4.460 0.001 0.000 0.325 356 C C 0.131 175.100 174.990 -0.036 0.000 1.217 356 C CA 0.019 59.012 59.018 -0.042 0.000 1.687 356 C CB 0.164 27.875 27.740 -0.048 0.000 2.270 356 C HN 1.409 nan 8.230 nan 0.000 0.499 357 A N 2.890 125.682 122.820 -0.046 0.000 2.583 357 A HA 0.695 5.015 4.320 0.001 0.000 0.289 357 A C -0.028 177.523 177.584 -0.055 0.000 1.151 357 A CA -0.225 51.780 52.037 -0.053 0.000 0.695 357 A CB 0.935 19.890 19.000 -0.075 0.000 1.290 357 A HN 0.749 nan 8.150 nan 0.000 0.419 358 D N 0.448 120.774 120.400 -0.123 0.000 2.340 358 D HA 0.110 4.750 4.640 0.001 0.000 0.220 358 D C -0.386 175.885 176.300 -0.048 0.000 1.039 358 D CA 0.711 54.540 54.000 -0.284 0.000 0.866 358 D CB -0.045 40.335 40.800 -0.699 0.000 0.913 358 D HN 0.654 nan 8.370 nan 0.000 0.523 359 D N -0.421 119.955 120.400 -0.039 0.000 2.304 359 D HA 0.041 4.681 4.640 0.001 0.000 0.250 359 D C 0.312 176.621 176.300 0.015 0.000 1.107 359 D CA -0.592 53.403 54.000 -0.009 0.000 0.885 359 D CB 0.618 41.383 40.800 -0.058 0.000 1.192 359 D HN -0.032 nan 8.370 nan 0.000 0.436 360 K N 0.472 120.912 120.400 0.066 0.000 3.156 360 K HA 0.037 4.357 4.320 0.001 0.000 0.276 360 K C -0.411 176.223 176.600 0.057 0.000 0.852 360 K CA -0.062 56.290 56.287 0.108 0.000 1.083 360 K CB -0.832 31.733 32.500 0.108 0.000 1.018 360 K HN 0.283 nan 8.250 nan 0.000 0.444 361 T N 1.468 116.002 114.554 -0.033 0.000 2.823 361 T HA 0.281 4.632 4.350 0.001 0.000 0.279 361 T C -0.944 173.670 174.700 -0.143 0.000 0.998 361 T CA -0.826 61.203 62.100 -0.118 0.000 0.994 361 T CB 1.378 70.046 68.868 -0.333 0.000 0.960 361 T HN 0.142 nan 8.240 nan 0.000 0.448 362 L N 4.847 125.961 121.223 -0.181 0.000 2.272 362 L HA 0.436 4.777 4.340 0.001 0.000 0.284 362 L C -0.094 176.677 176.870 -0.165 0.000 1.045 362 L CA -0.385 54.316 54.840 -0.232 0.000 0.842 362 L CB -0.125 41.653 42.059 -0.468 0.000 1.224 362 L HN 0.516 nan 8.230 nan 0.000 0.430 363 R N 3.660 124.107 120.500 -0.088 0.000 2.308 363 R HA 0.593 4.934 4.340 0.001 0.000 0.305 363 R C -0.870 175.408 176.300 -0.036 0.000 1.053 363 R CA -0.741 55.341 56.100 -0.029 0.000 0.957 363 R CB 1.149 31.519 30.300 0.118 0.000 1.022 363 R HN 0.331 nan 8.270 nan 0.000 0.461 364 V N 3.622 123.434 119.914 -0.170 0.000 2.347 364 V HA 0.271 4.391 4.120 0.001 0.000 0.280 364 V C -0.832 175.149 176.094 -0.190 0.000 1.021 364 V CA -0.650 61.551 62.300 -0.166 0.000 0.847 364 V CB 0.442 32.105 31.823 -0.268 0.000 0.990 364 V HN 0.643 nan 8.190 nan 0.000 0.444 365 W N 2.307 123.606 121.300 -0.002 0.000 2.551 365 W HA 0.520 5.181 4.660 0.001 0.000 0.330 365 W C 0.024 176.695 176.519 0.253 0.000 1.063 365 W CA -0.605 56.798 57.345 0.097 0.000 1.222 365 W CB 1.041 30.551 29.460 0.084 0.000 1.349 365 W HN 0.358 nan 8.180 nan 0.000 0.536 366 D N 2.106 122.777 120.400 0.451 0.000 2.427 366 D HA 0.110 4.750 4.640 0.001 0.000 0.226 366 D C 0.450 176.979 176.300 0.381 0.000 1.076 366 D CA -0.406 53.812 54.000 0.363 0.000 0.849 366 D CB 0.682 41.604 40.800 0.204 0.000 1.052 366 D HN 0.495 nan 8.370 nan 0.000 0.515 367 Y N 1.280 121.697 120.300 0.196 0.000 2.583 367 Y HA 0.098 4.649 4.550 0.001 0.000 0.293 367 Y C 1.388 177.329 175.900 0.069 0.000 1.157 367 Y CA -0.517 57.650 58.100 0.110 0.000 1.315 367 Y CB -0.050 38.440 38.460 0.049 0.000 1.021 367 Y HN 0.048 nan 8.280 nan 0.000 0.536 368 K N 4.286 124.641 120.400 -0.075 0.000 2.196 368 K HA -0.214 4.106 4.320 0.001 0.000 0.254 368 K C 0.000 176.629 176.600 0.047 0.000 1.303 368 K CA 0.978 57.250 56.287 -0.024 0.000 1.306 368 K CB -0.793 31.689 32.500 -0.030 0.000 0.803 368 K HN 0.786 nan 8.250 nan 0.000 0.469 369 N N 3.869 122.593 118.700 0.040 0.000 2.721 369 N HA -0.254 4.487 4.740 0.001 0.000 0.249 369 N C -0.459 175.092 175.510 0.067 0.000 1.072 369 N CA 1.300 54.375 53.050 0.042 0.000 0.710 369 N CB -0.803 37.698 38.487 0.022 0.000 0.993 369 N HN 0.882 nan 8.380 nan 0.000 0.547 370 K N -3.085 117.382 120.400 0.112 0.000 3.459 370 K HA -0.209 4.112 4.320 0.001 0.000 0.291 370 K C 0.455 177.178 176.600 0.206 0.000 0.863 370 K CA 1.381 57.756 56.287 0.147 0.000 1.269 370 K CB -0.989 31.565 32.500 0.090 0.000 1.300 370 K HN 0.458 nan 8.250 nan 0.000 0.507 371 R N 0.818 121.399 120.500 0.135 0.000 2.758 371 R HA -0.011 4.330 4.340 0.001 0.000 0.263 371 R C 0.385 176.714 176.300 0.048 0.000 1.010 371 R CA 0.737 56.877 56.100 0.067 0.000 1.114 371 R CB 0.372 30.689 30.300 0.028 0.000 0.985 371 R HN 0.372 nan 8.270 nan 0.000 0.439 372 C N 6.850 126.025 119.300 -0.208 0.000 2.250 372 C HA 0.194 4.655 4.460 0.001 0.000 0.380 372 C C 1.821 176.591 174.990 -0.368 0.000 1.075 372 C CA -0.707 57.966 59.018 -0.576 0.000 1.577 372 C CB -1.561 25.488 27.740 -1.153 0.000 1.608 372 C HN 1.014 nan 8.230 nan 0.000 0.477 373 M N 2.743 122.232 119.600 -0.186 0.000 2.113 373 M HA -0.162 4.318 4.480 0.001 0.000 0.255 373 M C 0.637 176.843 176.300 -0.156 0.000 1.073 373 M CA 2.010 57.241 55.300 -0.115 0.000 1.091 373 M CB -0.091 32.498 32.600 -0.018 0.000 1.309 373 M HN 0.503 nan 8.290 nan 0.000 0.407 374 K N 0.166 120.445 120.400 -0.202 0.000 2.375 374 K HA 0.404 4.725 4.320 0.001 0.000 0.249 374 K C -1.640 174.848 176.600 -0.187 0.000 0.942 374 K CA -0.511 55.671 56.287 -0.174 0.000 0.806 374 K CB 2.424 34.834 32.500 -0.149 0.000 1.227 374 K HN 0.148 nan 8.250 nan 0.000 0.430 375 T N 3.965 118.444 114.554 -0.125 0.000 2.840 375 T HA 0.491 4.842 4.350 0.001 0.000 0.287 375 T C -1.043 173.652 174.700 -0.009 0.000 0.991 375 T CA -0.583 61.486 62.100 -0.052 0.000 0.964 375 T CB 0.422 69.252 68.868 -0.064 0.000 0.954 375 T HN 0.400 nan 8.240 nan 0.000 0.438 376 L N 3.606 124.824 121.223 -0.008 0.000 2.334 376 L HA 0.548 4.889 4.340 0.001 0.000 0.276 376 L C -0.223 176.656 176.870 0.015 0.000 1.014 376 L CA -1.028 53.812 54.840 0.001 0.000 0.815 376 L CB 1.485 43.510 42.059 -0.056 0.000 1.268 376 L HN 0.537 nan 8.230 nan 0.000 0.428 377 N N 1.602 120.346 118.700 0.073 0.000 2.457 377 N HA 0.491 5.232 4.740 0.001 0.000 0.250 377 N C 0.224 175.821 175.510 0.146 0.000 0.982 377 N CA -0.259 52.838 53.050 0.079 0.000 0.941 377 N CB 1.926 40.453 38.487 0.066 0.000 1.120 377 N HN 0.700 nan 8.380 nan 0.000 0.505 378 A N 2.097 124.976 122.820 0.100 0.000 1.909 378 A HA 0.167 4.488 4.320 0.001 0.000 0.210 378 A C 0.172 177.693 177.584 -0.104 0.000 1.273 378 A CA 0.758 52.862 52.037 0.112 0.000 0.654 378 A CB 0.160 19.152 19.000 -0.013 0.000 0.945 378 A HN 0.608 nan 8.150 nan 0.000 0.471 379 H N -0.676 118.492 119.070 0.164 0.000 2.865 379 H HA 0.171 4.728 4.556 0.001 0.000 0.362 379 H C 0.172 175.552 175.328 0.088 0.000 1.114 379 H CA 0.090 56.219 56.048 0.136 0.000 1.208 379 H CB 1.418 31.262 29.762 0.137 0.000 1.727 379 H HN 0.592 nan 8.280 nan 0.000 0.534 380 E N 1.559 121.864 120.200 0.175 0.000 2.097 380 E HA -0.198 4.153 4.350 0.001 0.000 0.196 380 E C 0.110 176.738 176.600 0.047 0.000 1.000 380 E CA 1.397 57.848 56.400 0.085 0.000 0.804 380 E CB 0.235 29.973 29.700 0.064 0.000 0.740 380 E HN 0.386 nan 8.360 nan 0.000 0.454 381 H N 0.262 119.331 119.070 -0.002 0.000 2.492 381 H HA 0.240 4.797 4.556 0.001 0.000 0.345 381 H C -0.293 174.973 175.328 -0.103 0.000 1.136 381 H CA -1.419 54.539 56.048 -0.150 0.000 1.202 381 H CB 0.824 30.455 29.762 -0.218 0.000 1.524 381 H HN 0.035 nan 8.280 nan 0.000 0.506 382 F N 1.310 121.457 119.950 0.329 0.000 2.586 382 F HA 0.260 4.788 4.527 0.001 0.000 0.335 382 F C -0.140 175.688 175.800 0.046 0.000 1.210 382 F CA -0.871 57.207 58.000 0.131 0.000 1.359 382 F CB -0.056 38.985 39.000 0.068 0.000 1.142 382 F HN 0.056 nan 8.300 nan 0.000 0.606 383 V N 1.981 122.082 119.914 0.312 0.000 2.333 383 V HA 0.080 4.201 4.120 0.001 0.000 0.274 383 V C 0.704 176.840 176.094 0.070 0.000 1.028 383 V CA -0.023 62.341 62.300 0.108 0.000 0.851 383 V CB 0.670 32.539 31.823 0.076 0.000 1.000 383 V HN 1.048 nan 8.190 nan 0.000 0.456 384 T N 1.307 115.887 114.554 0.043 0.000 2.896 384 T HA 0.023 4.373 4.350 0.001 0.000 0.263 384 T C 0.651 175.346 174.700 -0.010 0.000 1.050 384 T CA 0.734 62.848 62.100 0.024 0.000 1.140 384 T CB 0.026 68.902 68.868 0.014 0.000 0.877 384 T HN 0.662 nan 8.240 nan 0.000 0.457 385 S N 0.890 116.577 115.700 -0.023 0.000 2.537 385 S HA 0.729 5.200 4.470 0.001 0.000 0.270 385 S C -1.205 173.377 174.600 -0.030 0.000 1.142 385 S CA -1.302 56.883 58.200 -0.025 0.000 0.870 385 S CB 2.390 65.574 63.200 -0.027 0.000 1.112 385 S HN 0.618 nan 8.310 nan 0.000 0.466 386 L N -0.779 120.432 121.223 -0.022 0.000 2.415 386 L HA 1.052 5.392 4.340 0.001 0.000 0.256 386 L C -2.105 174.773 176.870 0.014 0.000 1.010 386 L CA -0.442 54.387 54.840 -0.019 0.000 0.826 386 L CB 2.493 44.535 42.059 -0.028 0.000 1.405 386 L HN 0.716 nan 8.230 nan 0.000 0.410 387 D N 0.908 121.332 120.400 0.040 0.000 2.726 387 D HA 0.328 4.968 4.640 0.001 0.000 0.203 387 D C -1.395 175.060 176.300 0.258 0.000 1.297 387 D CA -0.249 53.811 54.000 0.099 0.000 0.863 387 D CB 1.193 41.967 40.800 -0.043 0.000 1.669 387 D HN 0.502 nan 8.370 nan 0.000 0.561 388 F N 2.662 122.728 119.950 0.195 0.000 2.173 388 F HA 0.434 4.962 4.527 0.001 0.000 0.280 388 F C 0.227 176.289 175.800 0.437 0.000 1.175 388 F CA 0.021 58.199 58.000 0.297 0.000 1.166 388 F CB 0.636 39.807 39.000 0.285 0.000 1.589 388 F HN 0.389 nan 8.300 nan 0.000 0.513 389 H N 1.273 120.110 119.070 -0.388 0.000 2.637 389 H HA 0.233 4.789 4.556 0.001 0.000 0.363 389 H C 0.500 175.797 175.328 -0.053 0.000 1.131 389 H CA -0.555 55.340 56.048 -0.254 0.000 1.183 389 H CB 2.060 31.468 29.762 -0.590 0.000 1.637 389 H HN 0.535 nan 8.280 nan 0.000 0.531 390 K N 1.680 122.236 120.400 0.261 0.000 2.217 390 K HA -0.050 4.270 4.320 0.001 0.000 0.202 390 K C 0.754 177.596 176.600 0.404 0.000 1.051 390 K CA 1.133 57.614 56.287 0.323 0.000 0.952 390 K CB 0.506 33.129 32.500 0.205 0.000 0.736 390 K HN 0.491 nan 8.250 nan 0.000 0.453 391 T N -0.322 114.562 114.554 0.549 0.000 3.111 391 T HA 0.266 4.616 4.350 0.001 0.000 0.236 391 T C 0.277 175.119 174.700 0.236 0.000 0.984 391 T CA 0.422 62.668 62.100 0.243 0.000 1.195 391 T CB 0.390 69.313 68.868 0.091 0.000 0.929 391 T HN 0.247 nan 8.240 nan 0.000 0.431 392 A N 1.626 124.246 122.820 -0.333 0.000 2.414 392 A HA 0.728 5.049 4.320 0.001 0.000 0.278 392 A C -2.577 174.410 177.584 -0.996 0.000 1.228 392 A CA -1.537 50.240 52.037 -0.433 0.000 0.857 392 A CB 0.504 19.242 19.000 -0.436 0.000 1.389 392 A HN 0.133 nan 8.150 nan 0.000 0.452 393 P HA 0.366 nan 4.420 nan 0.000 0.219 393 P C -1.536 175.007 177.300 -1.262 0.000 1.832 393 P CA 0.530 62.866 63.100 -1.273 0.000 1.014 393 P CB -0.789 30.430 31.700 -0.803 0.000 1.939 394 Y N -0.661 119.300 120.300 -0.565 0.000 2.588 394 Y HA 0.579 5.130 4.550 0.001 0.000 0.343 394 Y C -0.087 175.830 175.900 0.028 0.000 1.065 394 Y CA -1.434 56.571 58.100 -0.159 0.000 1.038 394 Y CB 2.473 40.890 38.460 -0.073 0.000 1.297 394 Y HN -0.233 nan 8.280 nan 0.000 0.467 395 V N 1.989 122.189 119.914 0.477 0.000 2.612 395 V HA 0.545 4.665 4.120 0.001 0.000 0.301 395 V C -0.787 175.520 176.094 0.355 0.000 1.059 395 V CA -1.011 61.554 62.300 0.442 0.000 0.886 395 V CB 1.229 33.297 31.823 0.409 0.000 1.007 395 V HN 0.569 nan 8.190 nan 0.000 0.426 396 V N 1.423 121.396 119.914 0.099 0.000 2.612 396 V HA 0.906 5.027 4.120 0.001 0.000 0.301 396 V C 0.082 176.195 176.094 0.033 0.000 1.046 396 V CA -0.344 61.983 62.300 0.046 0.000 0.946 396 V CB 1.656 33.335 31.823 -0.239 0.000 1.003 396 V HN 0.905 nan 8.190 nan 0.000 0.459 397 T N 2.239 116.869 114.554 0.126 0.000 3.237 397 T HA 0.659 5.010 4.350 0.001 0.000 0.319 397 T C -0.067 174.686 174.700 0.088 0.000 1.037 397 T CA -0.160 61.989 62.100 0.081 0.000 1.048 397 T CB 1.456 70.337 68.868 0.021 0.000 1.081 397 T HN 1.295 nan 8.240 nan 0.000 0.455 398 G N 1.778 110.556 108.800 -0.036 0.000 2.461 398 G HA2 0.722 4.682 3.960 0.001 0.000 0.323 398 G HA3 0.722 4.682 3.960 0.001 0.000 0.323 398 G C -0.624 174.164 174.900 -0.187 0.000 1.229 398 G CA -0.639 44.395 45.100 -0.110 0.000 0.941 398 G HN 0.874 nan 8.290 nan 0.000 0.477 399 S N -0.151 115.379 115.700 -0.282 0.000 2.638 399 S HA 0.408 4.878 4.470 0.001 0.000 0.274 399 S C 0.939 175.448 174.600 -0.152 0.000 1.157 399 S CA -0.320 57.753 58.200 -0.212 0.000 0.826 399 S CB 1.362 64.368 63.200 -0.323 0.000 1.139 399 S HN 0.684 nan 8.310 nan 0.000 0.474 400 V N 1.110 120.949 119.914 -0.126 0.000 2.546 400 V HA -0.205 3.916 4.120 0.001 0.000 0.254 400 V C 2.116 178.067 176.094 -0.239 0.000 1.076 400 V CA 2.229 64.383 62.300 -0.245 0.000 1.087 400 V CB -1.524 29.973 31.823 -0.543 0.000 0.674 400 V HN 1.014 nan 8.190 nan 0.000 0.470 401 D N 0.590 120.907 120.400 -0.138 0.000 2.403 401 D HA -0.231 4.410 4.640 0.001 0.000 0.227 401 D C 0.963 177.255 176.300 -0.012 0.000 0.995 401 D CA 0.597 54.578 54.000 -0.032 0.000 0.928 401 D CB -0.718 40.133 40.800 0.084 0.000 0.887 401 D HN 0.727 nan 8.370 nan 0.000 0.529 402 Q N -1.028 118.749 119.800 -0.039 0.000 2.493 402 Q HA -0.137 4.203 4.340 0.001 0.000 0.278 402 Q C -0.674 175.363 176.000 0.062 0.000 1.216 402 Q CA 1.118 56.933 55.803 0.021 0.000 0.875 402 Q CB -2.945 25.824 28.738 0.051 0.000 1.262 402 Q HN 0.607 nan 8.270 nan 0.000 0.468 403 T N -2.720 111.846 114.554 0.020 0.000 2.906 403 T HA 0.744 5.094 4.350 0.001 0.000 0.295 403 T C -0.217 174.483 174.700 0.001 0.000 1.061 403 T CA -0.807 61.312 62.100 0.031 0.000 1.000 403 T CB 2.738 71.669 68.868 0.105 0.000 1.103 403 T HN 0.040 nan 8.240 nan 0.000 0.486 404 V N 1.765 121.673 119.914 -0.011 0.000 2.444 404 V HA 0.506 4.627 4.120 0.001 0.000 0.294 404 V C -0.169 175.945 176.094 0.033 0.000 1.022 404 V CA -0.851 61.467 62.300 0.030 0.000 0.850 404 V CB 1.659 33.489 31.823 0.010 0.000 0.992 404 V HN 0.810 nan 8.190 nan 0.000 0.426 405 K N 2.610 123.173 120.400 0.271 0.000 2.118 405 K HA 0.782 5.102 4.320 0.001 0.000 0.254 405 K C -0.951 175.795 176.600 0.243 0.000 0.961 405 K CA -0.607 55.782 56.287 0.169 0.000 0.876 405 K CB 2.134 34.722 32.500 0.147 0.000 1.077 405 K HN 0.519 nan 8.250 nan 0.000 0.440 406 V N 1.322 121.270 119.914 0.057 0.000 2.483 406 V HA 0.385 4.505 4.120 0.001 0.000 0.295 406 V C -1.204 174.910 176.094 0.033 0.000 1.035 406 V CA -0.962 61.447 62.300 0.182 0.000 0.896 406 V CB 0.907 32.828 31.823 0.163 0.000 0.986 406 V HN 0.710 nan 8.190 nan 0.000 0.447 407 W N 2.421 123.819 121.300 0.163 0.000 2.413 407 W HA 0.551 5.211 4.660 0.001 0.000 0.308 407 W C 0.458 177.091 176.519 0.190 0.000 0.997 407 W CA -0.440 56.992 57.345 0.145 0.000 1.447 407 W CB 0.706 30.239 29.460 0.122 0.000 1.263 407 W HN 0.588 nan 8.180 nan 0.000 0.416 408 E N 0.000 120.368 120.200 0.281 0.000 2.725 408 E HA 0.000 4.351 4.350 0.001 0.000 0.291 408 E CA 0.000 56.513 56.400 0.189 0.000 0.976 408 E CB 0.000 29.782 29.700 0.137 0.000 0.812 408 E HN 0.000 nan 8.360 nan 0.000 0.440