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_H 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 0.000 176.533 176.600 -0.111 0.000 0.988 92 K CA 0.000 56.223 56.287 -0.106 0.000 0.838 92 K CB 0.000 32.391 32.500 -0.182 0.000 1.064 93 E N -0.064 120.146 120.200 0.017 0.000 2.461 93 E HA 0.457 4.807 4.350 -0.000 0.000 0.263 93 E C -0.225 176.592 176.600 0.361 0.000 1.143 93 E CA 0.689 57.173 56.400 0.141 0.000 0.994 93 E CB 0.321 30.111 29.700 0.151 0.000 0.973 93 E HN 0.765 nan 8.360 nan 0.000 0.457 94 W N -0.563 120.915 121.300 0.296 0.000 3.083 94 W HA 0.556 5.216 4.660 -0.000 0.000 0.333 94 W C -0.495 176.221 176.519 0.329 0.000 1.217 94 W CA -1.230 56.327 57.345 0.353 0.000 1.170 94 W CB 1.395 31.161 29.460 0.511 0.000 1.437 94 W HN 0.599 nan 8.180 nan 0.000 0.557 95 I N 5.475 126.209 120.570 0.273 0.000 2.291 95 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 95 I C -1.374 174.780 176.117 0.061 0.000 1.050 95 I CA -1.784 59.565 61.300 0.081 0.000 1.245 95 I CB 1.523 39.504 38.000 -0.031 0.000 1.405 95 I HN 0.120 nan 8.210 nan 0.000 0.478 96 P HA 0.119 nan 4.420 nan 0.000 0.261 96 P C 0.070 177.418 177.300 0.080 0.000 1.268 96 P CA 0.321 63.508 63.100 0.146 0.000 0.833 96 P CB 0.270 31.999 31.700 0.050 0.000 1.231 97 R N -1.656 118.889 120.500 0.074 0.000 2.076 97 R HA 0.431 4.770 4.340 -0.000 0.000 0.125 97 R C -1.437 174.977 176.300 0.189 0.000 1.907 97 R CA -0.612 55.530 56.100 0.069 0.000 1.623 97 R CB -1.950 28.361 30.300 0.018 0.000 1.357 97 R HN -0.249 nan 8.270 nan 0.000 0.476 98 P HA -0.202 nan 4.420 nan 0.000 0.291 98 P C -2.428 174.994 177.300 0.202 0.000 1.864 98 P CA 0.836 64.011 63.100 0.125 0.000 1.676 98 P CB -0.809 30.931 31.700 0.067 0.000 0.342 99 P HA 0.228 nan 4.420 nan 0.000 0.300 99 P C -1.076 176.152 177.300 -0.119 0.000 1.326 99 P CA -0.557 62.597 63.100 0.090 0.000 0.844 99 P CB 0.547 32.253 31.700 0.011 0.000 0.992 100 E N 1.701 121.622 120.200 -0.465 0.000 2.829 100 E HA -0.119 4.230 4.350 -0.000 0.000 0.264 100 E C 0.177 176.442 176.600 -0.558 0.000 0.922 100 E CA 0.621 56.384 56.400 -1.062 0.000 0.960 100 E CB 0.040 28.888 29.700 -1.421 0.000 0.918 100 E HN 0.313 nan 8.360 nan 0.000 0.497 101 K N 1.481 121.570 120.400 -0.518 0.000 2.358 101 K HA 0.210 4.530 4.320 -0.000 0.000 0.197 101 K C -0.985 175.304 176.600 -0.518 0.000 1.025 101 K CA -0.008 56.030 56.287 -0.416 0.000 1.104 101 K CB 0.387 32.698 32.500 -0.315 0.000 0.855 101 K HN 0.600 nan 8.250 nan 0.000 0.531 102 Y N -0.603 119.487 120.300 -0.351 0.000 2.333 102 Y HA 0.356 4.906 4.550 -0.000 0.000 0.319 102 Y C -1.389 174.308 175.900 -0.338 0.000 1.200 102 Y CA -1.251 56.677 58.100 -0.286 0.000 1.084 102 Y CB 1.971 40.285 38.460 -0.244 0.000 1.268 102 Y HN -0.163 nan 8.280 nan 0.000 0.422 103 A N 5.722 128.486 122.820 -0.094 0.000 2.293 103 A HA 0.739 5.059 4.320 -0.000 0.000 0.312 103 A C -1.357 176.114 177.584 -0.189 0.000 1.309 103 A CA -0.554 51.388 52.037 -0.159 0.000 0.839 103 A CB 0.113 19.032 19.000 -0.134 0.000 1.155 103 A HN 0.693 nan 8.150 nan 0.000 0.501 104 L N 2.823 123.842 121.223 -0.340 0.000 2.255 104 L HA 0.525 4.865 4.340 -0.000 0.000 0.289 104 L C 0.779 177.363 176.870 -0.478 0.000 1.046 104 L CA -0.336 54.172 54.840 -0.552 0.000 0.816 104 L CB 1.351 42.752 42.059 -1.097 0.000 1.197 104 L HN 0.649 nan 8.230 nan 0.000 0.427 105 S N 1.884 117.437 115.700 -0.245 0.000 2.654 105 S HA 0.885 5.355 4.470 -0.000 0.000 0.283 105 S C 0.622 175.311 174.600 0.148 0.000 1.180 105 S CA 0.359 58.543 58.200 -0.026 0.000 1.021 105 S CB 1.890 65.129 63.200 0.066 0.000 1.018 105 S HN 0.898 nan 8.310 nan 0.000 0.532 106 G N 1.320 110.309 108.800 0.316 0.000 3.819 106 G HA2 0.020 3.980 3.960 -0.000 0.000 0.210 106 G HA3 0.020 3.980 3.960 -0.000 0.000 0.210 106 G C 0.059 175.158 174.900 0.331 0.000 1.018 106 G CA -0.473 44.959 45.100 0.553 0.000 0.882 106 G HN 0.755 nan 8.290 nan 0.000 0.377 107 H N 0.628 119.875 119.070 0.296 0.000 2.822 107 H HA 0.322 4.878 4.556 -0.000 0.000 0.373 107 H C 0.713 176.114 175.328 0.123 0.000 1.223 107 H CA 0.537 56.698 56.048 0.188 0.000 1.436 107 H CB 0.826 30.676 29.762 0.146 0.000 1.439 107 H HN 0.150 nan 8.280 nan 0.000 0.618 108 R N 0.171 120.806 120.500 0.226 0.000 2.546 108 R HA 0.239 4.579 4.340 -0.000 0.000 0.320 108 R C -0.417 175.938 176.300 0.092 0.000 1.021 108 R CA 0.027 56.205 56.100 0.130 0.000 1.088 108 R CB 0.678 31.038 30.300 0.099 0.000 1.278 108 R HN 0.321 nan 8.270 nan 0.000 0.557 109 S N -0.471 115.282 115.700 0.090 0.000 2.597 109 S HA 0.251 4.721 4.470 -0.000 0.000 0.274 109 S C -2.833 171.749 174.600 -0.031 0.000 1.132 109 S CA -1.056 57.159 58.200 0.025 0.000 0.835 109 S CB 1.539 64.758 63.200 0.032 0.000 1.092 109 S HN -0.182 nan 8.310 nan 0.000 0.457 110 P HA 0.016 nan 4.420 nan 0.000 0.264 110 P C -1.022 176.170 177.300 -0.180 0.000 1.173 110 P CA 0.042 63.055 63.100 -0.145 0.000 0.761 110 P CB 0.240 31.850 31.700 -0.151 0.000 0.794 111 V N 3.374 123.153 119.914 -0.224 0.000 2.567 111 V HA 0.144 4.264 4.120 -0.000 0.000 0.289 111 V C 1.262 177.249 176.094 -0.178 0.000 1.049 111 V CA 0.335 62.469 62.300 -0.277 0.000 0.969 111 V CB 1.092 32.739 31.823 -0.295 0.000 0.995 111 V HN 0.608 nan 8.190 nan 0.000 0.471 112 T N 2.957 117.422 114.554 -0.147 0.000 3.042 112 T HA 0.238 4.587 4.350 -0.000 0.000 0.245 112 T C 0.607 175.265 174.700 -0.070 0.000 1.029 112 T CA 0.235 62.282 62.100 -0.090 0.000 1.120 112 T CB 0.148 68.974 68.868 -0.070 0.000 0.917 112 T HN 0.441 nan 8.240 nan 0.000 0.467 113 R N 0.058 120.516 120.500 -0.070 0.000 2.680 113 R HA 0.673 5.013 4.340 -0.000 0.000 0.269 113 R C -2.193 174.082 176.300 -0.041 0.000 1.026 113 R CA -0.430 55.640 56.100 -0.049 0.000 0.889 113 R CB 1.801 32.078 30.300 -0.038 0.000 1.241 113 R HN -0.024 nan 8.270 nan 0.000 0.463 114 V N 3.867 123.756 119.914 -0.041 0.000 2.823 114 V HA 0.665 4.785 4.120 -0.000 0.000 0.312 114 V C -0.516 175.542 176.094 -0.060 0.000 1.072 114 V CA -0.719 61.555 62.300 -0.044 0.000 0.937 114 V CB 2.169 33.945 31.823 -0.079 0.000 1.013 114 V HN 0.664 nan 8.190 nan 0.000 0.430 115 I N 2.464 123.012 120.570 -0.038 0.000 2.775 115 I HA 0.451 4.621 4.170 -0.000 0.000 0.295 115 I C -1.532 174.698 176.117 0.189 0.000 1.287 115 I CA -0.390 60.928 61.300 0.031 0.000 1.029 115 I CB 2.548 40.552 38.000 0.007 0.000 1.282 115 I HN 0.501 nan 8.210 nan 0.000 0.426 116 F N 4.664 124.788 119.950 0.289 0.000 2.399 116 F HA 0.347 4.874 4.527 -0.000 0.000 0.334 116 F C 0.557 176.640 175.800 0.472 0.000 1.097 116 F CA -0.630 57.586 58.000 0.361 0.000 1.076 116 F CB 1.090 40.262 39.000 0.287 0.000 1.162 116 F HN 0.431 nan 8.300 nan 0.000 0.495 117 H N 4.924 124.370 119.070 0.627 0.000 2.582 117 H HA 0.158 4.714 4.556 -0.000 0.000 0.345 117 H C -1.948 173.448 175.328 0.113 0.000 1.104 117 H CA -1.666 54.487 56.048 0.176 0.000 1.390 117 H CB 1.938 31.750 29.762 0.083 0.000 1.461 117 H HN 0.346 nan 8.280 nan 0.000 0.551 118 P HA -0.098 nan 4.420 nan 0.000 0.222 118 P C 0.897 178.121 177.300 -0.126 0.000 1.147 118 P CA 0.647 63.568 63.100 -0.298 0.000 0.790 118 P CB 0.664 32.089 31.700 -0.459 0.000 0.780 119 V N -3.387 116.564 119.914 0.061 0.000 3.161 119 V HA 0.176 4.296 4.120 -0.000 0.000 0.221 119 V C 0.752 176.946 176.094 0.165 0.000 1.296 119 V CA 0.190 62.567 62.300 0.129 0.000 1.306 119 V CB -0.434 31.430 31.823 0.069 0.000 1.171 119 V HN -0.184 nan 8.190 nan 0.000 0.513 120 F N 1.472 121.634 119.950 0.354 0.000 2.406 120 F HA 0.241 4.768 4.527 -0.000 0.000 0.327 120 F C 1.496 177.373 175.800 0.128 0.000 1.153 120 F CA 0.484 58.534 58.000 0.083 0.000 1.218 120 F CB 0.820 39.715 39.000 -0.176 0.000 1.215 120 F HN 0.036 nan 8.300 nan 0.000 0.570 121 S N 1.655 117.447 115.700 0.155 0.000 3.227 121 S HA 0.288 4.758 4.470 -0.000 0.000 0.249 121 S C -0.465 173.973 174.600 -0.269 0.000 1.322 121 S CA -0.335 57.781 58.200 -0.140 0.000 1.253 121 S CB -0.957 62.072 63.200 -0.285 0.000 1.076 121 S HN 0.411 nan 8.310 nan 0.000 0.471 122 V N 2.878 122.931 119.914 0.232 0.000 2.962 122 V HA 0.783 4.902 4.120 -0.000 0.000 0.313 122 V C -0.605 175.906 176.094 0.695 0.000 1.099 122 V CA -0.947 61.549 62.300 0.326 0.000 0.971 122 V CB 2.145 34.077 31.823 0.182 0.000 1.028 122 V HN 0.776 nan 8.190 nan 0.000 0.430 123 M N 5.836 125.846 119.600 0.683 0.000 2.550 123 M HA 0.740 5.220 4.480 -0.000 0.000 0.292 123 M C -2.286 174.349 176.300 0.559 0.000 1.221 123 M CA -0.437 55.279 55.300 0.693 0.000 0.873 123 M CB 1.878 34.898 32.600 0.701 0.000 1.727 123 M HN 0.343 nan 8.290 nan 0.000 0.459 124 V N 2.514 122.701 119.914 0.456 0.000 2.715 124 V HA 0.797 4.917 4.120 -0.000 0.000 0.310 124 V C -0.166 176.093 176.094 0.274 0.000 1.054 124 V CA -0.396 62.113 62.300 0.349 0.000 0.928 124 V CB 1.914 33.862 31.823 0.208 0.000 1.007 124 V HN 1.017 nan 8.190 nan 0.000 0.437 125 S N 2.613 118.512 115.700 0.332 0.000 2.536 125 S HA 0.934 5.404 4.470 -0.000 0.000 0.287 125 S C -0.636 174.091 174.600 0.211 0.000 1.101 125 S CA -0.291 58.077 58.200 0.280 0.000 0.950 125 S CB 2.064 65.556 63.200 0.487 0.000 1.056 125 S HN 1.364 nan 8.310 nan 0.000 0.481 126 A N 1.390 124.239 122.820 0.048 0.000 2.354 126 A HA 0.969 5.289 4.320 -0.000 0.000 0.321 126 A C 0.010 177.523 177.584 -0.118 0.000 1.125 126 A CA -0.532 51.515 52.037 0.017 0.000 0.799 126 A CB 1.637 20.633 19.000 -0.006 0.000 1.293 126 A HN 1.784 nan 8.150 nan 0.000 0.452 127 S N -0.587 115.069 115.700 -0.073 0.000 2.688 127 S HA 0.360 4.830 4.470 -0.000 0.000 0.275 127 S C -0.511 174.070 174.600 -0.032 0.000 1.175 127 S CA -0.334 57.781 58.200 -0.141 0.000 0.818 127 S CB 0.835 63.838 63.200 -0.328 0.000 1.157 127 S HN 0.616 nan 8.310 nan 0.000 0.482 128 E N 0.766 120.946 120.200 -0.033 0.000 2.335 128 E HA 0.040 4.390 4.350 -0.000 0.000 0.191 128 E C -0.149 176.472 176.600 0.036 0.000 1.150 128 E CA -0.010 56.388 56.400 -0.004 0.000 1.001 128 E CB -0.052 29.638 29.700 -0.017 0.000 1.127 128 E HN 0.431 nan 8.360 nan 0.000 0.462 129 D N 1.162 121.607 120.400 0.075 0.000 2.183 129 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 129 D C 0.455 176.818 176.300 0.105 0.000 0.962 129 D CA 0.466 54.538 54.000 0.120 0.000 0.849 129 D CB 0.293 41.227 40.800 0.224 0.000 0.978 129 D HN 0.126 nan 8.370 nan 0.000 0.488 130 A N 0.670 123.555 122.820 0.109 0.000 2.621 130 A HA 0.539 4.859 4.320 -0.000 0.000 0.329 130 A C -0.405 177.281 177.584 0.169 0.000 1.458 130 A CA -0.244 51.865 52.037 0.120 0.000 1.052 130 A CB 0.150 19.219 19.000 0.115 0.000 1.142 130 A HN -0.004 nan 8.150 nan 0.000 0.523 131 T N 1.935 116.594 114.554 0.174 0.000 2.912 131 T HA 0.558 4.908 4.350 -0.000 0.000 0.299 131 T C -0.387 174.415 174.700 0.171 0.000 1.052 131 T CA -0.290 61.908 62.100 0.162 0.000 0.996 131 T CB 1.332 70.287 68.868 0.145 0.000 1.070 131 T HN 0.363 nan 8.240 nan 0.000 0.465 132 I N 2.386 122.990 120.570 0.057 0.000 2.353 132 I HA 0.427 4.597 4.170 -0.000 0.000 0.293 132 I C 0.316 176.414 176.117 -0.031 0.000 0.992 132 I CA -0.415 60.892 61.300 0.012 0.000 1.268 132 I CB 0.916 38.801 38.000 -0.191 0.000 1.387 132 I HN 0.306 nan 8.210 nan 0.000 0.478 133 K N 4.953 125.379 120.400 0.043 0.000 2.318 133 K HA 0.755 5.074 4.320 -0.000 0.000 0.249 133 K C -1.435 175.010 176.600 -0.259 0.000 0.942 133 K CA -0.893 55.270 56.287 -0.207 0.000 0.808 133 K CB 2.918 35.187 32.500 -0.385 0.000 1.189 133 K HN 0.256 nan 8.250 nan 0.000 0.428 134 V N 1.942 121.525 119.914 -0.551 0.000 2.409 134 V HA 0.428 4.548 4.120 -0.000 0.000 0.291 134 V C -1.338 174.358 176.094 -0.664 0.000 1.020 134 V CA -0.988 61.087 62.300 -0.374 0.000 0.848 134 V CB 0.537 32.267 31.823 -0.155 0.000 0.990 134 V HN 0.669 nan 8.190 nan 0.000 0.430 135 W N 1.098 122.410 121.300 0.019 0.000 2.606 135 W HA 0.469 5.129 4.660 -0.000 0.000 0.332 135 W C 0.466 176.995 176.519 0.016 0.000 1.052 135 W CA -1.055 56.262 57.345 -0.048 0.000 1.223 135 W CB 0.372 29.786 29.460 -0.077 0.000 1.383 135 W HN 0.583 nan 8.180 nan 0.000 0.524 136 D N 2.549 123.008 120.400 0.099 0.000 8.133 136 D HA -0.264 4.376 4.640 -0.000 0.000 0.154 136 D C 0.760 177.008 176.300 -0.088 0.000 1.258 136 D CA 1.104 55.086 54.000 -0.030 0.000 0.886 136 D CB 0.078 40.803 40.800 -0.125 0.000 1.696 136 D HN 0.626 nan 8.370 nan 0.000 0.965 137 Y N 0.740 121.025 120.300 -0.024 0.000 2.475 137 Y HA 0.137 4.687 4.550 -0.000 0.000 0.289 137 Y C 2.005 177.748 175.900 -0.262 0.000 1.121 137 Y CA 0.282 58.296 58.100 -0.143 0.000 1.257 137 Y CB -0.250 38.226 38.460 0.026 0.000 1.026 137 Y HN 0.190 nan 8.280 nan 0.000 0.555 138 E N 0.466 120.399 120.200 -0.444 0.000 2.152 138 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 138 E C 1.196 177.777 176.600 -0.031 0.000 0.983 138 E CA 1.935 58.226 56.400 -0.183 0.000 0.818 138 E CB 0.158 29.722 29.700 -0.227 0.000 0.758 138 E HN 0.598 nan 8.360 nan 0.000 0.467 139 T N -2.014 112.378 114.554 -0.270 0.000 3.019 139 T HA 0.267 4.617 4.350 -0.000 0.000 0.247 139 T C 0.443 174.753 174.700 -0.650 0.000 0.992 139 T CA 0.211 62.166 62.100 -0.241 0.000 1.036 139 T CB 1.087 69.879 68.868 -0.127 0.000 1.063 139 T HN 0.255 nan 8.240 nan 0.000 0.476 140 G N 2.666 111.077 108.800 -0.647 0.000 3.038 140 G HA2 0.016 3.976 3.960 -0.000 0.000 0.241 140 G HA3 0.016 3.976 3.960 -0.000 0.000 0.241 140 G C -1.479 173.318 174.900 -0.172 0.000 0.968 140 G CA -0.558 44.256 45.100 -0.476 0.000 0.949 140 G HN 0.350 nan 8.290 nan 0.000 0.394 141 D N 0.822 121.201 120.400 -0.035 0.000 2.977 141 D HA 0.352 4.992 4.640 -0.000 0.000 0.220 141 D C 0.811 177.096 176.300 -0.025 0.000 1.267 141 D CA -0.771 53.230 54.000 0.002 0.000 0.884 141 D CB 0.681 41.471 40.800 -0.016 0.000 1.667 141 D HN 0.096 nan 8.370 nan 0.000 0.536 142 F N 1.589 121.467 119.950 -0.120 0.000 2.706 142 F HA -0.116 4.411 4.527 -0.000 0.000 0.295 142 F C 1.979 177.476 175.800 -0.505 0.000 1.228 142 F CA 0.571 58.299 58.000 -0.453 0.000 1.474 142 F CB -0.313 38.496 39.000 -0.319 0.000 1.120 142 F HN 0.335 nan 8.300 nan 0.000 0.605 143 E N 0.242 120.320 120.200 -0.203 0.000 2.950 143 E HA -0.347 4.003 4.350 -0.000 0.000 0.208 143 E C 1.042 177.470 176.600 -0.286 0.000 0.906 143 E CA 1.950 58.211 56.400 -0.232 0.000 1.607 143 E CB -0.410 29.145 29.700 -0.242 0.000 1.582 143 E HN 0.414 nan 8.360 nan 0.000 0.440 144 R N -0.707 119.574 120.500 -0.366 0.000 2.836 144 R HA 0.442 4.781 4.340 -0.000 0.000 0.269 144 R C -0.996 175.074 176.300 -0.382 0.000 1.010 144 R CA -0.307 55.557 56.100 -0.393 0.000 0.930 144 R CB 2.349 32.376 30.300 -0.454 0.000 1.218 144 R HN 0.023 nan 8.270 nan 0.000 0.473 145 T N 2.338 116.693 114.554 -0.331 0.000 2.856 145 T HA 0.473 4.823 4.350 -0.000 0.000 0.283 145 T C -0.631 173.982 174.700 -0.145 0.000 1.008 145 T CA -0.625 61.336 62.100 -0.232 0.000 0.997 145 T CB 0.990 69.763 68.868 -0.158 0.000 0.992 145 T HN 0.180 nan 8.240 nan 0.000 0.454 146 L N 3.377 124.521 121.223 -0.132 0.000 2.294 146 L HA 0.533 4.873 4.340 -0.000 0.000 0.283 146 L C 0.225 177.101 176.870 0.010 0.000 1.015 146 L CA -0.701 54.070 54.840 -0.114 0.000 0.831 146 L CB 1.213 42.839 42.059 -0.722 0.000 1.217 146 L HN 0.402 nan 8.230 nan 0.000 0.420 147 K N 1.301 121.853 120.400 0.253 0.000 2.166 147 K HA 0.727 5.047 4.320 -0.000 0.000 0.245 147 K C 0.536 177.338 176.600 0.338 0.000 0.967 147 K CA -0.193 56.240 56.287 0.244 0.000 0.863 147 K CB 2.148 34.755 32.500 0.178 0.000 1.107 147 K HN 0.750 nan 8.250 nan 0.000 0.436 148 G N 0.945 109.879 108.800 0.224 0.000 2.870 148 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.216 148 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.216 148 G C -0.517 174.397 174.900 0.023 0.000 0.973 148 G CA -0.562 44.595 45.100 0.095 0.000 0.807 148 G HN 0.528 nan 8.290 nan 0.000 0.573 149 H N 0.499 119.666 119.070 0.162 0.000 2.482 149 H HA 0.520 5.076 4.556 -0.000 0.000 0.344 149 H C 1.318 176.684 175.328 0.064 0.000 1.151 149 H CA 0.755 56.864 56.048 0.102 0.000 1.300 149 H CB 1.852 31.686 29.762 0.121 0.000 1.494 149 H HN 0.030 nan 8.280 nan 0.000 0.542 150 T N 1.053 115.726 114.554 0.197 0.000 2.809 150 T HA -0.116 4.234 4.350 -0.000 0.000 0.260 150 T C 1.086 175.833 174.700 0.079 0.000 1.039 150 T CA 1.486 63.650 62.100 0.106 0.000 1.141 150 T CB 0.214 69.126 68.868 0.072 0.000 0.869 150 T HN 0.540 nan 8.240 nan 0.000 0.437 151 D N -0.524 119.908 120.400 0.053 0.000 2.929 151 D HA 0.279 4.919 4.640 -0.000 0.000 0.291 151 D C 0.096 176.394 176.300 -0.002 0.000 1.086 151 D CA 0.269 54.276 54.000 0.012 0.000 0.971 151 D CB 0.838 41.626 40.800 -0.020 0.000 1.275 151 D HN 0.132 nan 8.370 nan 0.000 0.469 152 S N -1.026 114.649 115.700 -0.043 0.000 2.580 152 S HA 0.447 4.916 4.470 -0.000 0.000 0.281 152 S C -1.900 172.630 174.600 -0.115 0.000 1.129 152 S CA -0.681 57.492 58.200 -0.045 0.000 0.862 152 S CB 1.382 64.561 63.200 -0.036 0.000 1.090 152 S HN -0.086 nan 8.310 nan 0.000 0.451 153 V N 4.013 123.880 119.914 -0.080 0.000 2.328 153 V HA 0.378 4.498 4.120 -0.000 0.000 0.278 153 V C 0.506 176.554 176.094 -0.077 0.000 1.021 153 V CA -0.218 62.010 62.300 -0.119 0.000 0.838 153 V CB 1.268 33.073 31.823 -0.030 0.000 0.999 153 V HN 0.925 nan 8.190 nan 0.000 0.447 154 Q N 1.799 121.549 119.800 -0.083 0.000 2.339 154 Q HA 0.182 4.522 4.340 -0.000 0.000 0.205 154 Q C 0.145 176.124 176.000 -0.035 0.000 0.925 154 Q CA 0.693 56.470 55.803 -0.044 0.000 0.898 154 Q CB 0.528 29.255 28.738 -0.018 0.000 1.013 154 Q HN 0.846 nan 8.270 nan 0.000 0.504 155 D N -1.528 118.852 120.400 -0.034 0.000 2.583 155 D HA 0.555 5.195 4.640 -0.000 0.000 0.248 155 D C -1.555 174.734 176.300 -0.018 0.000 1.209 155 D CA -0.508 53.479 54.000 -0.022 0.000 0.848 155 D CB 1.815 42.611 40.800 -0.008 0.000 1.431 155 D HN -0.097 nan 8.370 nan 0.000 0.436 156 I N 0.583 121.131 120.570 -0.036 0.000 2.827 156 I HA 0.541 4.710 4.170 -0.000 0.000 0.298 156 I C -1.431 174.623 176.117 -0.105 0.000 1.235 156 I CA -0.421 60.830 61.300 -0.081 0.000 1.021 156 I CB 2.089 40.013 38.000 -0.126 0.000 1.259 156 I HN 0.273 nan 8.210 nan 0.000 0.427 157 S N 5.250 120.857 115.700 -0.155 0.000 2.605 157 S HA 0.516 4.986 4.470 -0.000 0.000 0.279 157 S C -1.273 173.256 174.600 -0.119 0.000 1.166 157 S CA -0.537 57.600 58.200 -0.104 0.000 0.975 157 S CB 0.534 63.745 63.200 0.017 0.000 1.111 157 S HN 0.377 nan 8.310 nan 0.000 0.465 158 F N 3.823 123.779 119.950 0.010 0.000 2.418 158 F HA 0.289 4.816 4.527 -0.000 0.000 0.341 158 F C 1.389 177.194 175.800 0.007 0.000 1.120 158 F CA -0.252 57.724 58.000 -0.039 0.000 1.232 158 F CB 0.730 39.661 39.000 -0.114 0.000 1.175 158 F HN 0.745 nan 8.300 nan 0.000 0.569 159 D N 1.643 122.205 120.400 0.270 0.000 2.414 159 D HA -0.061 4.579 4.640 -0.000 0.000 0.251 159 D C 0.937 177.328 176.300 0.151 0.000 1.252 159 D CA -0.140 53.970 54.000 0.184 0.000 0.999 159 D CB 0.323 41.216 40.800 0.156 0.000 1.093 159 D HN 0.719 nan 8.370 nan 0.000 0.515 160 H N -0.442 118.660 119.070 0.052 0.000 2.387 160 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 160 H C 1.931 177.245 175.328 -0.022 0.000 1.090 160 H CA 1.965 58.024 56.048 0.018 0.000 1.332 160 H CB 0.311 30.087 29.762 0.024 0.000 1.386 160 H HN 0.507 nan 8.280 nan 0.000 0.516 161 S N -0.577 115.095 115.700 -0.046 0.000 2.453 161 S HA 0.024 4.494 4.470 -0.000 0.000 0.231 161 S C 1.683 176.202 174.600 -0.135 0.000 1.005 161 S CA 0.817 58.966 58.200 -0.084 0.000 0.949 161 S CB -0.217 63.004 63.200 0.035 0.000 0.774 161 S HN 0.705 nan 8.310 nan 0.000 0.510 162 G N 1.211 109.882 108.800 -0.216 0.000 2.182 162 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.248 162 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.248 162 G C 0.440 175.326 174.900 -0.023 0.000 1.042 162 G CA 0.541 45.364 45.100 -0.460 0.000 0.775 162 G HN 0.591 nan 8.290 nan 0.000 0.501 163 K N -1.321 119.130 120.400 0.086 0.000 2.435 163 K HA 0.427 4.747 4.320 -0.000 0.000 0.199 163 K C 0.724 177.485 176.600 0.269 0.000 1.153 163 K CA 0.192 56.608 56.287 0.216 0.000 0.974 163 K CB 0.764 33.365 32.500 0.168 0.000 0.997 163 K HN 0.381 nan 8.250 nan 0.000 0.547 164 L N 1.704 123.065 121.223 0.231 0.000 2.365 164 L HA 0.491 4.831 4.340 -0.000 0.000 0.273 164 L C -1.363 175.694 176.870 0.312 0.000 1.000 164 L CA -1.152 53.848 54.840 0.267 0.000 0.819 164 L CB 1.908 44.081 42.059 0.190 0.000 1.284 164 L HN -0.097 nan 8.230 nan 0.000 0.418 165 L N 2.869 124.287 121.223 0.325 0.000 2.381 165 L HA 0.846 5.186 4.340 -0.000 0.000 0.274 165 L C -0.453 176.567 176.870 0.250 0.000 0.988 165 L CA -0.209 54.739 54.840 0.179 0.000 0.824 165 L CB 1.684 43.778 42.059 0.060 0.000 1.263 165 L HN 0.656 nan 8.230 nan 0.000 0.410 166 A N 3.300 126.201 122.820 0.135 0.000 2.306 166 A HA 0.834 5.154 4.320 -0.000 0.000 0.314 166 A C -0.244 177.442 177.584 0.170 0.000 1.164 166 A CA 0.072 52.210 52.037 0.167 0.000 0.822 166 A CB 0.735 19.791 19.000 0.093 0.000 1.130 166 A HN 0.903 nan 8.150 nan 0.000 0.496 167 S N 0.083 115.951 115.700 0.280 0.000 2.671 167 S HA 0.773 5.243 4.470 -0.000 0.000 0.299 167 S C -0.516 174.186 174.600 0.170 0.000 1.116 167 S CA -0.689 57.666 58.200 0.258 0.000 0.912 167 S CB 1.296 64.764 63.200 0.446 0.000 1.130 167 S HN 0.885 nan 8.310 nan 0.000 0.501 168 C N 1.411 120.730 119.300 0.031 0.000 2.707 168 C HA 1.001 5.461 4.460 -0.000 0.000 0.313 168 C C 0.222 175.045 174.990 -0.278 0.000 1.209 168 C CA -0.111 58.859 59.018 -0.080 0.000 1.635 168 C CB 1.543 29.252 27.740 -0.051 0.000 2.206 168 C HN 1.177 nan 8.230 nan 0.000 0.485 169 S N 0.655 116.189 115.700 -0.276 0.000 2.656 169 S HA 0.698 5.168 4.470 -0.000 0.000 0.273 169 S C -0.077 174.418 174.600 -0.174 0.000 1.168 169 S CA 0.233 58.242 58.200 -0.320 0.000 0.817 169 S CB 1.111 63.961 63.200 -0.583 0.000 1.146 169 S HN 1.295 nan 8.310 nan 0.000 0.475 170 A N 0.537 123.269 122.820 -0.147 0.000 2.259 170 A HA 0.165 4.484 4.320 -0.000 0.000 0.208 170 A C 1.134 178.650 177.584 -0.113 0.000 1.201 170 A CA 0.771 52.728 52.037 -0.134 0.000 0.824 170 A CB -0.823 18.109 19.000 -0.112 0.000 0.838 170 A HN 0.800 nan 8.150 nan 0.000 0.485 171 D N -0.542 119.806 120.400 -0.086 0.000 2.347 171 D HA -0.049 4.590 4.640 -0.000 0.000 0.213 171 D C 0.852 177.123 176.300 -0.049 0.000 0.985 171 D CA 0.763 54.740 54.000 -0.038 0.000 0.879 171 D CB -0.409 40.407 40.800 0.026 0.000 0.919 171 D HN 0.530 nan 8.370 nan 0.000 0.526 172 M N -0.867 118.695 119.600 -0.064 0.000 3.011 172 M HA -0.129 4.350 4.480 -0.000 0.000 0.216 172 M C -0.453 175.819 176.300 -0.048 0.000 0.564 172 M CA 0.457 55.747 55.300 -0.016 0.000 0.816 172 M CB -2.432 30.185 32.600 0.027 0.000 2.914 172 M HN -0.136 nan 8.290 nan 0.000 0.348 173 T N 1.641 116.137 114.554 -0.098 0.000 2.944 173 T HA 0.813 5.162 4.350 -0.000 0.000 0.284 173 T C 0.249 174.884 174.700 -0.109 0.000 1.010 173 T CA -0.372 61.620 62.100 -0.180 0.000 1.025 173 T CB 1.832 70.680 68.868 -0.032 0.000 1.079 173 T HN 0.285 nan 8.240 nan 0.000 0.516 174 I N 2.449 122.891 120.570 -0.213 0.000 2.583 174 I HA 0.266 4.436 4.170 -0.000 0.000 0.276 174 I C -0.094 175.933 176.117 -0.152 0.000 1.089 174 I CA -0.799 60.399 61.300 -0.171 0.000 1.103 174 I CB 1.055 38.807 38.000 -0.414 0.000 1.209 174 I HN 0.352 nan 8.210 nan 0.000 0.484 175 K N 5.625 126.019 120.400 -0.009 0.000 2.298 175 K HA 0.452 4.772 4.320 -0.000 0.000 0.280 175 K C -0.566 175.929 176.600 -0.175 0.000 1.032 175 K CA -0.405 55.735 56.287 -0.244 0.000 0.958 175 K CB 1.955 34.123 32.500 -0.554 0.000 0.978 175 K HN 0.486 nan 8.250 nan 0.000 0.472 176 L N 3.838 124.885 121.223 -0.294 0.000 2.272 176 L HA 0.366 4.706 4.340 -0.000 0.000 0.289 176 L C -1.327 175.421 176.870 -0.204 0.000 1.032 176 L CA -0.678 54.090 54.840 -0.121 0.000 0.810 176 L CB 0.568 42.574 42.059 -0.088 0.000 1.205 176 L HN 0.602 nan 8.230 nan 0.000 0.422 177 W N 2.865 124.211 121.300 0.076 0.000 2.689 177 W HA 0.334 4.994 4.660 -0.000 0.000 0.340 177 W C -0.352 176.289 176.519 0.202 0.000 1.060 177 W CA -0.521 56.905 57.345 0.134 0.000 1.218 177 W CB 1.381 30.962 29.460 0.202 0.000 1.410 177 W HN 0.414 nan 8.180 nan 0.000 0.528 178 D N 0.894 121.564 120.400 0.449 0.000 2.233 178 D HA 0.222 4.862 4.640 -0.000 0.000 0.240 178 D C -0.449 176.116 176.300 0.443 0.000 1.074 178 D CA -0.397 53.820 54.000 0.360 0.000 0.838 178 D CB 0.678 41.603 40.800 0.209 0.000 1.124 178 D HN 0.222 nan 8.370 nan 0.000 0.475 179 F N 2.220 122.291 119.950 0.202 0.000 2.660 179 F HA 0.170 4.697 4.527 -0.000 0.000 0.297 179 F C 1.862 177.689 175.800 0.044 0.000 1.132 179 F CA -0.011 58.073 58.000 0.140 0.000 1.372 179 F CB 0.163 39.272 39.000 0.182 0.000 1.003 179 F HN 0.558 nan 8.300 nan 0.000 0.524 180 Q N -0.335 119.539 119.800 0.122 0.000 2.439 180 Q HA -0.026 4.314 4.340 -0.000 0.000 0.211 180 Q C 1.826 177.799 176.000 -0.047 0.000 0.978 180 Q CA 1.308 57.131 55.803 0.033 0.000 0.897 180 Q CB 0.056 28.832 28.738 0.063 0.000 0.956 180 Q HN 0.654 nan 8.270 nan 0.000 0.483 181 G N -1.329 107.430 108.800 -0.067 0.000 3.514 181 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.197 181 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.197 181 G C 0.381 175.264 174.900 -0.028 0.000 1.098 181 G CA 0.055 45.024 45.100 -0.218 0.000 0.884 181 G HN 0.295 nan 8.290 nan 0.000 0.433 182 F N 1.740 121.668 119.950 -0.037 0.000 2.373 182 F HA 0.468 4.994 4.527 -0.000 0.000 0.253 182 F C 0.687 176.609 175.800 0.203 0.000 0.954 182 F CA 0.438 58.465 58.000 0.045 0.000 1.136 182 F CB -0.511 38.497 39.000 0.013 0.000 1.342 182 F HN 0.035 nan 8.300 nan 0.000 0.701 183 E N 1.285 121.622 120.200 0.229 0.000 2.413 183 E HA -0.020 4.330 4.350 -0.000 0.000 0.263 183 E C -0.008 176.606 176.600 0.022 0.000 1.015 183 E CA -0.071 56.318 56.400 -0.019 0.000 0.916 183 E CB 0.741 30.387 29.700 -0.090 0.000 0.947 183 E HN 0.263 nan 8.360 nan 0.000 0.440 184 C N 2.997 122.119 119.300 -0.297 0.000 2.689 184 C HA 0.132 4.592 4.460 -0.000 0.000 0.409 184 C C 1.661 176.440 174.990 -0.351 0.000 1.293 184 C CA -0.182 58.430 59.018 -0.677 0.000 2.136 184 C CB -0.833 26.263 27.740 -1.074 0.000 2.719 184 C HN 0.771 nan 8.230 nan 0.000 0.644 185 I N 1.749 122.134 120.570 -0.309 0.000 3.132 185 I HA 0.297 4.467 4.170 -0.000 0.000 0.255 185 I C 0.949 176.957 176.117 -0.182 0.000 1.118 185 I CA 0.378 61.574 61.300 -0.173 0.000 1.463 185 I CB -0.137 37.812 38.000 -0.085 0.000 1.356 185 I HN 0.575 nan 8.210 nan 0.000 0.463 186 R N -0.683 119.692 120.500 -0.208 0.000 2.854 186 R HA 0.613 4.953 4.340 -0.000 0.000 0.271 186 R C -1.000 175.171 176.300 -0.216 0.000 0.994 186 R CA -0.450 55.548 56.100 -0.170 0.000 0.945 186 R CB 1.964 32.191 30.300 -0.122 0.000 1.194 186 R HN -0.180 nan 8.270 nan 0.000 0.476 187 T N 1.735 116.206 114.554 -0.138 0.000 2.829 187 T HA 0.521 4.871 4.350 -0.000 0.000 0.280 187 T C -0.864 173.816 174.700 -0.034 0.000 0.999 187 T CA -0.585 61.437 62.100 -0.131 0.000 0.983 187 T CB 0.959 69.785 68.868 -0.070 0.000 0.968 187 T HN 0.267 nan 8.240 nan 0.000 0.446 188 M N 3.761 123.239 119.600 -0.204 0.000 2.167 188 M HA 0.378 4.858 4.480 -0.000 0.000 0.333 188 M C -0.460 175.671 176.300 -0.283 0.000 1.030 188 M CA -0.421 54.720 55.300 -0.266 0.000 0.963 188 M CB 1.226 33.355 32.600 -0.786 0.000 1.589 188 M HN 0.535 nan 8.290 nan 0.000 0.431 189 H N 1.588 120.648 119.070 -0.016 0.000 2.466 189 H HA 0.696 5.252 4.556 -0.000 0.000 0.338 189 H C 0.292 175.824 175.328 0.341 0.000 1.091 189 H CA -0.287 55.829 56.048 0.114 0.000 1.207 189 H CB 1.831 31.646 29.762 0.090 0.000 1.466 189 H HN 0.934 nan 8.280 nan 0.000 0.493 190 G N 1.920 110.966 108.800 0.409 0.000 4.253 190 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.169 190 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.169 190 G C -0.240 174.748 174.900 0.146 0.000 1.295 190 G CA -0.407 44.863 45.100 0.284 0.000 1.021 190 G HN 0.544 nan 8.290 nan 0.000 0.381 191 H N 1.932 121.169 119.070 0.279 0.000 3.119 191 H HA 0.034 4.590 4.556 -0.000 0.000 0.334 191 H C 0.226 175.627 175.328 0.122 0.000 1.042 191 H CA 1.189 57.340 56.048 0.172 0.000 1.354 191 H CB 0.926 30.789 29.762 0.168 0.000 1.285 191 H HN 0.370 nan 8.280 nan 0.000 0.601 192 D N 0.826 121.364 120.400 0.231 0.000 2.349 192 D HA 0.012 4.652 4.640 -0.000 0.000 0.214 192 D C 0.486 176.902 176.300 0.193 0.000 1.063 192 D CA 0.574 54.670 54.000 0.161 0.000 0.847 192 D CB 0.688 41.553 40.800 0.108 0.000 0.933 192 D HN 0.488 nan 8.370 nan 0.000 0.513 193 H N -0.271 118.809 119.070 0.018 0.000 2.928 193 H HA 0.159 4.715 4.556 -0.000 0.000 0.285 193 H C -0.442 174.835 175.328 -0.086 0.000 1.438 193 H CA -0.751 55.256 56.048 -0.069 0.000 1.176 193 H CB 0.731 30.397 29.762 -0.160 0.000 1.864 193 H HN -0.306 nan 8.280 nan 0.000 0.567 194 N N 0.611 119.033 118.700 -0.463 0.000 1.960 194 N HA -0.097 4.643 4.740 -0.000 0.000 0.299 194 N C -1.052 174.369 175.510 -0.148 0.000 1.267 194 N CA 0.713 53.585 53.050 -0.298 0.000 0.802 194 N CB 0.195 38.480 38.487 -0.337 0.000 1.031 194 N HN 0.314 nan 8.380 nan 0.000 0.490 195 V N 3.106 122.958 119.914 -0.104 0.000 2.313 195 V HA 0.163 4.283 4.120 -0.000 0.000 0.278 195 V C 1.064 177.137 176.094 -0.035 0.000 1.017 195 V CA -0.363 61.872 62.300 -0.108 0.000 0.823 195 V CB 0.840 32.618 31.823 -0.075 0.000 1.010 195 V HN 0.812 nan 8.190 nan 0.000 0.443 196 S N 1.958 117.675 115.700 0.029 0.000 2.557 196 S HA 0.317 4.787 4.470 -0.000 0.000 0.223 196 S C 0.431 175.045 174.600 0.024 0.000 0.969 196 S CA 0.242 58.484 58.200 0.070 0.000 0.927 196 S CB 0.155 63.476 63.200 0.202 0.000 0.806 196 S HN 1.066 nan 8.310 nan 0.000 0.489 197 S N -0.724 114.981 115.700 0.009 0.000 2.565 197 S HA 0.684 5.154 4.470 -0.000 0.000 0.274 197 S C -1.499 173.122 174.600 0.035 0.000 1.144 197 S CA -0.522 57.686 58.200 0.013 0.000 0.849 197 S CB 1.388 64.594 63.200 0.009 0.000 1.103 197 S HN 0.581 nan 8.310 nan 0.000 0.455 198 V N 1.725 121.666 119.914 0.045 0.000 3.087 198 V HA 0.960 5.080 4.120 -0.000 0.000 0.306 198 V C -1.327 174.811 176.094 0.074 0.000 1.187 198 V CA 0.356 62.700 62.300 0.072 0.000 0.999 198 V CB 2.388 34.245 31.823 0.057 0.000 1.049 198 V HN 1.840 nan 8.190 nan 0.000 0.431 199 S N 4.554 120.314 115.700 0.100 0.000 2.535 199 S HA 0.642 5.112 4.470 -0.000 0.000 0.272 199 S C -1.223 173.452 174.600 0.125 0.000 1.149 199 S CA -0.729 57.533 58.200 0.103 0.000 0.888 199 S CB 1.317 64.582 63.200 0.108 0.000 1.110 199 S HN 0.637 nan 8.310 nan 0.000 0.463 200 I N 3.604 124.247 120.570 0.122 0.000 2.395 200 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 200 I C 0.715 176.912 176.117 0.134 0.000 1.023 200 I CA -0.547 60.835 61.300 0.137 0.000 1.350 200 I CB 1.077 39.159 38.000 0.137 0.000 1.409 200 I HN 0.550 nan 8.210 nan 0.000 0.507 201 M N 6.997 126.682 119.600 0.142 0.000 2.202 201 M HA 0.190 4.670 4.480 -0.000 0.000 0.316 201 M C -1.438 174.921 176.300 0.099 0.000 1.138 201 M CA -1.236 54.136 55.300 0.120 0.000 1.151 201 M CB 0.004 32.691 32.600 0.145 0.000 1.422 201 M HN 0.255 nan 8.290 nan 0.000 0.471 202 P HA -0.159 nan 4.420 nan 0.000 0.210 202 P C -0.379 176.940 177.300 0.031 0.000 1.185 202 P CA 1.374 64.488 63.100 0.023 0.000 0.924 202 P CB -0.384 31.302 31.700 -0.023 0.000 0.786 203 N N 0.196 118.919 118.700 0.038 0.000 2.416 203 N HA 0.102 4.841 4.740 -0.000 0.000 0.291 203 N C 0.770 176.316 175.510 0.060 0.000 1.257 203 N CA 0.123 53.200 53.050 0.046 0.000 1.043 203 N CB -0.811 37.715 38.487 0.064 0.000 1.441 203 N HN 0.014 nan 8.380 nan 0.000 0.490 204 G N 1.559 110.396 108.800 0.062 0.000 3.106 204 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.230 204 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.230 204 G C -0.113 174.802 174.900 0.026 0.000 0.949 204 G CA -0.214 44.928 45.100 0.070 0.000 1.827 204 G HN 0.650 nan 8.290 nan 0.000 0.573 205 D N -1.279 119.109 120.400 -0.019 0.000 2.500 205 D HA 0.134 4.774 4.640 -0.000 0.000 0.218 205 D C 0.435 176.475 176.300 -0.434 0.000 1.140 205 D CA 0.179 54.057 54.000 -0.203 0.000 0.830 205 D CB 0.648 41.300 40.800 -0.246 0.000 1.055 205 D HN 0.371 nan 8.370 nan 0.000 0.512 206 H N -0.431 118.704 119.070 0.108 0.000 2.961 206 H HA 0.495 5.051 4.556 -0.000 0.000 0.371 206 H C -0.556 174.870 175.328 0.164 0.000 1.190 206 H CA -0.492 55.641 56.048 0.141 0.000 1.138 206 H CB 2.167 32.005 29.762 0.127 0.000 1.816 206 H HN -0.180 nan 8.280 nan 0.000 0.551 207 I N 1.662 122.460 120.570 0.379 0.000 2.646 207 I HA 0.347 4.517 4.170 -0.000 0.000 0.299 207 I C -0.345 176.009 176.117 0.394 0.000 1.036 207 I CA -1.043 60.452 61.300 0.324 0.000 1.074 207 I CB 2.336 40.490 38.000 0.257 0.000 1.258 207 I HN 0.100 nan 8.210 nan 0.000 0.430 208 V N 3.616 123.699 119.914 0.281 0.000 2.555 208 V HA 0.657 4.777 4.120 -0.000 0.000 0.302 208 V C -0.232 176.013 176.094 0.251 0.000 1.038 208 V CA -0.496 61.944 62.300 0.234 0.000 0.887 208 V CB 1.639 33.516 31.823 0.089 0.000 0.991 208 V HN 0.876 nan 8.190 nan 0.000 0.434 209 S N 2.157 118.046 115.700 0.314 0.000 2.627 209 S HA 0.991 5.461 4.470 -0.000 0.000 0.283 209 S C -0.600 174.093 174.600 0.156 0.000 1.127 209 S CA -0.455 57.921 58.200 0.294 0.000 0.863 209 S CB 2.305 65.861 63.200 0.593 0.000 1.121 209 S HN 1.531 nan 8.310 nan 0.000 0.479 210 A N 0.498 123.319 122.820 0.002 0.000 2.498 210 A HA 0.940 5.260 4.320 -0.000 0.000 0.298 210 A C -0.482 176.986 177.584 -0.193 0.000 1.075 210 A CA -0.740 51.252 52.037 -0.076 0.000 0.714 210 A CB 1.833 20.818 19.000 -0.025 0.000 1.299 210 A HN 1.013 nan 8.150 nan 0.000 0.407 211 S N -0.868 114.734 115.700 -0.163 0.000 2.618 211 S HA 0.449 4.919 4.470 -0.000 0.000 0.277 211 S C 0.676 175.246 174.600 -0.050 0.000 1.138 211 S CA -0.627 57.463 58.200 -0.184 0.000 0.844 211 S CB 1.542 64.492 63.200 -0.417 0.000 1.127 211 S HN 0.665 nan 8.310 nan 0.000 0.474 212 R N 0.861 121.213 120.500 -0.246 0.000 2.241 212 R HA -0.082 4.258 4.340 -0.000 0.000 0.224 212 R C 0.695 176.886 176.300 -0.182 0.000 1.101 212 R CA 0.925 56.722 56.100 -0.506 0.000 0.995 212 R CB -0.440 29.491 30.300 -0.615 0.000 0.870 212 R HN 0.627 nan 8.270 nan 0.000 0.463 213 D N 1.079 121.450 120.400 -0.048 0.000 2.263 213 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 213 D C 0.473 176.798 176.300 0.041 0.000 1.013 213 D CA 1.502 55.523 54.000 0.035 0.000 0.892 213 D CB 0.036 40.918 40.800 0.137 0.000 0.909 213 D HN 0.183 nan 8.370 nan 0.000 0.449 214 K N -2.100 118.329 120.400 0.049 0.000 3.338 214 K HA -0.110 4.210 4.320 -0.000 0.000 0.292 214 K C -0.505 176.182 176.600 0.146 0.000 1.268 214 K CA 0.687 57.035 56.287 0.102 0.000 0.853 214 K CB -1.787 30.777 32.500 0.106 0.000 1.342 214 K HN 0.120 nan 8.250 nan 0.000 0.501 215 T N 0.399 115.027 114.554 0.124 0.000 2.924 215 T HA 0.745 5.094 4.350 -0.000 0.000 0.291 215 T C -0.305 174.474 174.700 0.132 0.000 1.045 215 T CA -0.634 61.561 62.100 0.158 0.000 1.015 215 T CB 1.853 70.855 68.868 0.222 0.000 1.103 215 T HN 0.129 nan 8.240 nan 0.000 0.496 216 I N 1.976 122.604 120.570 0.097 0.000 2.447 216 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 216 I C -0.227 175.983 176.117 0.155 0.000 1.023 216 I CA -0.638 60.677 61.300 0.025 0.000 1.083 216 I CB 1.757 39.532 38.000 -0.376 0.000 1.245 216 I HN 0.288 nan 8.210 nan 0.000 0.434 217 K N 6.045 126.573 120.400 0.213 0.000 2.267 217 K HA 0.693 5.013 4.320 -0.000 0.000 0.246 217 K C -0.978 175.568 176.600 -0.090 0.000 0.954 217 K CA -0.847 55.413 56.287 -0.045 0.000 0.824 217 K CB 2.203 34.440 32.500 -0.439 0.000 1.167 217 K HN 0.430 nan 8.250 nan 0.000 0.431 218 M N 2.575 122.024 119.600 -0.253 0.000 2.134 218 M HA 0.297 4.777 4.480 -0.000 0.000 0.310 218 M C -1.796 174.387 176.300 -0.196 0.000 0.966 218 M CA -0.516 54.733 55.300 -0.086 0.000 0.922 218 M CB 0.999 33.627 32.600 0.048 0.000 1.537 218 M HN 0.547 nan 8.290 nan 0.000 0.424 219 W N 1.866 123.262 121.300 0.159 0.000 2.469 219 W HA 0.409 5.069 4.660 -0.000 0.000 0.320 219 W C 0.292 176.966 176.519 0.259 0.000 1.086 219 W CA -0.490 56.959 57.345 0.173 0.000 1.211 219 W CB 0.678 30.212 29.460 0.124 0.000 1.298 219 W HN 0.515 nan 8.180 nan 0.000 0.525 220 E N 1.576 122.045 120.200 0.448 0.000 2.217 220 E HA 0.097 4.447 4.350 -0.000 0.000 0.279 220 E C 0.728 177.405 176.600 0.129 0.000 1.068 220 E CA -0.152 56.414 56.400 0.277 0.000 0.882 220 E CB 1.040 30.885 29.700 0.241 0.000 1.039 220 E HN 0.446 nan 8.360 nan 0.000 0.418 221 V N 4.632 124.566 119.914 0.034 0.000 2.287 221 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 221 V C 1.920 178.002 176.094 -0.020 0.000 1.053 221 V CA 2.361 64.676 62.300 0.024 0.000 1.027 221 V CB -0.511 31.316 31.823 0.006 0.000 0.646 221 V HN 0.766 nan 8.190 nan 0.000 0.447 222 Q N 0.307 120.075 119.800 -0.054 0.000 2.403 222 Q HA 0.020 4.360 4.340 -0.000 0.000 0.203 222 Q C 1.276 177.196 176.000 -0.133 0.000 0.932 222 Q CA 1.037 56.798 55.803 -0.070 0.000 0.945 222 Q CB -0.120 28.586 28.738 -0.053 0.000 1.045 222 Q HN 0.688 nan 8.270 nan 0.000 0.511 223 T N -5.457 108.977 114.554 -0.201 0.000 3.016 223 T HA 0.368 4.718 4.350 -0.000 0.000 0.271 223 T C 1.384 175.808 174.700 -0.461 0.000 0.968 223 T CA 0.033 61.848 62.100 -0.474 0.000 0.891 223 T CB 0.561 68.904 68.868 -0.875 0.000 1.149 223 T HN 0.394 nan 8.240 nan 0.000 0.524 224 G N 1.390 110.106 108.800 -0.140 0.000 2.233 224 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.270 224 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.270 224 G C -0.025 175.050 174.900 0.291 0.000 1.011 224 G CA 0.296 45.431 45.100 0.058 0.000 0.762 224 G HN 0.732 nan 8.290 nan 0.000 0.511 225 Y N -1.170 119.275 120.300 0.242 0.000 2.304 225 Y HA 0.382 4.932 4.550 -0.000 0.000 0.327 225 Y C 1.453 177.466 175.900 0.189 0.000 1.209 225 Y CA -0.745 57.471 58.100 0.193 0.000 1.299 225 Y CB 0.988 39.509 38.460 0.102 0.000 1.249 225 Y HN 0.297 nan 8.280 nan 0.000 0.519 226 C N 4.500 123.881 119.300 0.136 0.000 2.415 226 C HA 0.411 4.871 4.460 -0.000 0.000 0.369 226 C C 1.010 175.881 174.990 -0.198 0.000 1.279 226 C CA -0.343 58.446 59.018 -0.382 0.000 1.886 226 C CB -0.932 26.371 27.740 -0.729 0.000 2.468 226 C HN 0.808 nan 8.230 nan 0.000 0.553 227 V N 3.782 123.576 119.914 -0.201 0.000 3.307 227 V HA 0.344 4.463 4.120 -0.000 0.000 0.244 227 V C 0.597 176.583 176.094 -0.181 0.000 1.196 227 V CA 0.631 62.860 62.300 -0.118 0.000 1.132 227 V CB -0.710 31.105 31.823 -0.013 0.000 0.875 227 V HN 0.808 nan 8.190 nan 0.000 0.468 228 K N -0.027 120.233 120.400 -0.233 0.000 2.502 228 K HA 0.698 5.018 4.320 -0.000 0.000 0.257 228 K C -1.268 175.168 176.600 -0.274 0.000 0.938 228 K CA -0.213 55.904 56.287 -0.284 0.000 0.819 228 K CB 2.693 34.995 32.500 -0.331 0.000 1.333 228 K HN 0.128 nan 8.250 nan 0.000 0.434 229 T N 1.958 116.329 114.554 -0.306 0.000 2.879 229 T HA 0.451 4.801 4.350 -0.000 0.000 0.290 229 T C -1.161 173.407 174.700 -0.219 0.000 0.993 229 T CA -0.631 61.370 62.100 -0.165 0.000 0.975 229 T CB 0.320 69.106 68.868 -0.137 0.000 0.981 229 T HN 0.207 nan 8.240 nan 0.000 0.439 230 F N 2.467 122.264 119.950 -0.255 0.000 2.335 230 F HA 0.351 4.878 4.527 -0.000 0.000 0.365 230 F C 1.208 176.901 175.800 -0.178 0.000 1.122 230 F CA -0.829 56.944 58.000 -0.378 0.000 1.151 230 F CB 0.375 38.748 39.000 -1.044 0.000 1.282 230 F HN 0.364 nan 8.300 nan 0.000 0.513 231 T N 2.065 116.707 114.554 0.146 0.000 2.856 231 T HA 0.600 4.950 4.350 -0.000 0.000 0.292 231 T C 0.731 175.667 174.700 0.393 0.000 0.980 231 T CA -0.010 62.215 62.100 0.210 0.000 1.091 231 T CB 1.525 70.468 68.868 0.124 0.000 0.936 231 T HN 0.860 nan 8.240 nan 0.000 0.503 232 G N 1.983 111.018 108.800 0.390 0.000 3.364 232 G HA2 0.195 4.155 3.960 -0.000 0.000 0.137 232 G HA3 0.195 4.155 3.960 -0.000 0.000 0.137 232 G C -0.739 174.284 174.900 0.204 0.000 1.298 232 G CA -0.591 44.740 45.100 0.385 0.000 1.341 232 G HN 0.698 nan 8.290 nan 0.000 0.718 233 H N 0.631 119.836 119.070 0.225 0.000 2.671 233 H HA 0.602 5.158 4.556 -0.000 0.000 0.372 233 H C 1.066 176.457 175.328 0.106 0.000 1.227 233 H CA -0.471 55.655 56.048 0.130 0.000 1.426 233 H CB 0.944 30.779 29.762 0.122 0.000 1.480 233 H HN 0.241 nan 8.280 nan 0.000 0.611 234 R N 0.345 120.969 120.500 0.208 0.000 2.310 234 R HA 0.092 4.431 4.340 -0.000 0.000 0.202 234 R C -0.521 175.848 176.300 0.116 0.000 0.933 234 R CA 0.369 56.546 56.100 0.127 0.000 1.054 234 R CB -0.047 30.301 30.300 0.080 0.000 0.985 234 R HN 0.623 nan 8.270 nan 0.000 0.489 235 E N -1.090 119.196 120.200 0.144 0.000 2.416 235 E HA 0.118 4.468 4.350 -0.000 0.000 0.273 235 E C -1.267 175.423 176.600 0.151 0.000 0.935 235 E CA -1.000 55.477 56.400 0.127 0.000 0.784 235 E CB 0.621 30.383 29.700 0.103 0.000 1.301 235 E HN -0.068 nan 8.360 nan 0.000 0.454 236 W N 2.362 123.634 121.300 -0.047 0.000 2.711 236 W HA -0.093 4.566 4.660 -0.000 0.000 0.323 236 W C -0.781 175.648 176.519 -0.150 0.000 1.012 236 W CA 0.327 57.631 57.345 -0.069 0.000 1.223 236 W CB -0.012 29.416 29.460 -0.053 0.000 1.120 236 W HN 0.095 nan 8.180 nan 0.000 0.550 237 V N 9.358 129.452 119.914 0.300 0.000 2.394 237 V HA 0.290 4.410 4.120 -0.000 0.000 0.282 237 V C 1.162 177.296 176.094 0.067 0.000 1.031 237 V CA -0.668 61.630 62.300 -0.003 0.000 0.881 237 V CB 1.386 33.155 31.823 -0.090 0.000 0.982 237 V HN 0.514 nan 8.190 nan 0.000 0.451 238 R N 2.814 123.239 120.500 -0.125 0.000 2.156 238 R HA 0.409 4.749 4.340 -0.000 0.000 0.207 238 R C 0.096 176.339 176.300 -0.094 0.000 1.040 238 R CA 0.642 56.628 56.100 -0.189 0.000 1.013 238 R CB 0.474 30.589 30.300 -0.308 0.000 0.931 238 R HN 0.633 nan 8.270 nan 0.000 0.465 239 M N 0.050 119.609 119.600 -0.068 0.000 2.490 239 M HA 0.225 4.705 4.480 -0.000 0.000 0.286 239 M C -1.893 174.403 176.300 -0.008 0.000 1.185 239 M CA -0.635 54.644 55.300 -0.035 0.000 0.912 239 M CB 2.836 35.407 32.600 -0.048 0.000 1.744 239 M HN -0.241 nan 8.290 nan 0.000 0.494 240 V N 1.432 121.356 119.914 0.017 0.000 2.709 240 V HA 0.786 4.906 4.120 -0.000 0.000 0.308 240 V C -0.950 175.199 176.094 0.090 0.000 1.062 240 V CA -0.910 61.412 62.300 0.037 0.000 0.901 240 V CB 1.927 33.744 31.823 -0.010 0.000 1.003 240 V HN 0.825 nan 8.190 nan 0.000 0.425 241 R N 2.957 123.558 120.500 0.167 0.000 2.673 241 R HA 0.649 4.989 4.340 -0.000 0.000 0.281 241 R C -3.042 173.493 176.300 0.392 0.000 0.991 241 R CA -2.035 54.230 56.100 0.274 0.000 0.896 241 R CB 2.905 33.409 30.300 0.341 0.000 1.201 241 R HN 0.459 nan 8.270 nan 0.000 0.457 242 P HA 0.181 nan 4.420 nan 0.000 0.277 242 P C -0.777 176.414 177.300 -0.182 0.000 1.271 242 P CA -0.645 62.507 63.100 0.086 0.000 0.795 242 P CB 0.595 32.319 31.700 0.040 0.000 1.101 243 N N -0.401 118.017 118.700 -0.471 0.000 2.400 243 N HA 0.067 4.807 4.740 -0.000 0.000 0.288 243 N C 1.029 176.232 175.510 -0.511 0.000 1.024 243 N CA -0.387 52.039 53.050 -1.041 0.000 0.894 243 N CB 0.731 38.641 38.487 -0.962 0.000 1.173 243 N HN 0.293 nan 8.380 nan 0.000 0.487 244 Q N 1.628 121.173 119.800 -0.425 0.000 2.129 244 Q HA -0.357 3.983 4.340 -0.000 0.000 0.218 244 Q C 0.429 176.339 176.000 -0.150 0.000 1.040 244 Q CA 2.506 58.196 55.803 -0.188 0.000 0.913 244 Q CB -0.310 28.358 28.738 -0.117 0.000 1.030 244 Q HN 0.821 nan 8.270 nan 0.000 0.419 245 D N -1.676 118.624 120.400 -0.167 0.000 2.271 245 D HA -0.140 4.500 4.640 -0.000 0.000 0.207 245 D C 1.328 177.572 176.300 -0.093 0.000 0.983 245 D CA 1.671 55.601 54.000 -0.117 0.000 0.878 245 D CB -0.298 40.428 40.800 -0.123 0.000 0.920 245 D HN 0.634 nan 8.370 nan 0.000 0.479 246 G N -1.010 107.722 108.800 -0.113 0.000 2.253 246 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.251 246 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.251 246 G C 1.305 176.180 174.900 -0.041 0.000 0.998 246 G CA 1.039 46.105 45.100 -0.057 0.000 0.621 246 G HN 0.408 nan 8.290 nan 0.000 0.524 247 T N 0.200 114.717 114.554 -0.062 0.000 2.962 247 T HA 0.427 4.777 4.350 -0.000 0.000 0.270 247 T C 1.015 175.719 174.700 0.006 0.000 1.088 247 T CA 1.267 63.353 62.100 -0.023 0.000 1.127 247 T CB 0.338 69.186 68.868 -0.034 0.000 0.883 247 T HN 0.494 nan 8.240 nan 0.000 0.493 248 L N -0.426 120.778 121.223 -0.032 0.000 2.359 248 L HA 0.700 5.040 4.340 -0.000 0.000 0.256 248 L C -1.262 175.684 176.870 0.127 0.000 1.026 248 L CA -1.301 53.574 54.840 0.058 0.000 0.828 248 L CB 2.684 44.762 42.059 0.031 0.000 1.406 248 L HN 0.002 nan 8.230 nan 0.000 0.413 249 I N 0.805 121.546 120.570 0.284 0.000 2.569 249 I HA 0.610 4.780 4.170 -0.000 0.000 0.290 249 I C -0.704 175.690 176.117 0.463 0.000 1.088 249 I CA -0.215 61.271 61.300 0.309 0.000 1.047 249 I CB 2.169 40.190 38.000 0.033 0.000 1.237 249 I HN 0.634 nan 8.210 nan 0.000 0.421 250 A N 4.969 128.049 122.820 0.434 0.000 2.303 250 A HA 0.789 5.108 4.320 -0.000 0.000 0.320 250 A C -0.333 177.347 177.584 0.160 0.000 1.192 250 A CA -0.323 51.839 52.037 0.208 0.000 0.821 250 A CB 1.019 19.930 19.000 -0.150 0.000 1.188 250 A HN 0.663 nan 8.150 nan 0.000 0.492 251 S N 0.556 116.393 115.700 0.229 0.000 2.726 251 S HA 0.780 5.250 4.470 -0.000 0.000 0.308 251 S C -0.596 174.087 174.600 0.139 0.000 1.115 251 S CA -0.721 57.619 58.200 0.234 0.000 0.965 251 S CB 1.644 65.137 63.200 0.489 0.000 1.145 251 S HN 1.475 nan 8.310 nan 0.000 0.532 252 C N 1.846 121.173 119.300 0.045 0.000 2.871 252 C HA 0.849 5.309 4.460 -0.000 0.000 0.378 252 C C -0.493 174.405 174.990 -0.154 0.000 1.052 252 C CA 0.322 59.307 59.018 -0.056 0.000 1.250 252 C CB 0.505 28.192 27.740 -0.088 0.000 1.689 252 C HN 1.326 nan 8.230 nan 0.000 0.506 253 S N 3.830 119.439 115.700 -0.151 0.000 2.727 253 S HA 0.471 4.941 4.470 -0.000 0.000 0.278 253 S C -0.036 174.474 174.600 -0.151 0.000 1.186 253 S CA -0.619 57.459 58.200 -0.204 0.000 0.836 253 S CB 1.190 64.188 63.200 -0.337 0.000 1.186 253 S HN 0.597 nan 8.310 nan 0.000 0.499 254 N N 1.646 120.278 118.700 -0.115 0.000 2.463 254 N HA 0.059 4.799 4.740 -0.000 0.000 0.181 254 N C 0.718 176.197 175.510 -0.052 0.000 1.078 254 N CA 0.916 53.904 53.050 -0.102 0.000 0.902 254 N CB -0.161 38.311 38.487 -0.026 0.000 0.970 254 N HN 0.719 nan 8.380 nan 0.000 0.451 255 D N 0.445 120.847 120.400 0.004 0.000 2.358 255 D HA -0.102 4.538 4.640 -0.000 0.000 0.241 255 D C -0.245 176.064 176.300 0.016 0.000 1.094 255 D CA 0.219 54.237 54.000 0.029 0.000 0.907 255 D CB -0.108 40.750 40.800 0.096 0.000 0.893 255 D HN 0.119 nan 8.370 nan 0.000 0.528 256 Q N -1.225 118.566 119.800 -0.015 0.000 2.489 256 Q HA -0.137 4.203 4.340 -0.000 0.000 0.259 256 Q C -0.494 175.544 176.000 0.064 0.000 0.934 256 Q CA 1.154 56.960 55.803 0.005 0.000 1.131 256 Q CB -2.061 26.683 28.738 0.010 0.000 1.472 256 Q HN 0.278 nan 8.270 nan 0.000 0.560 257 T N -0.541 114.048 114.554 0.058 0.000 2.908 257 T HA 0.683 5.033 4.350 -0.000 0.000 0.290 257 T C -0.833 173.881 174.700 0.024 0.000 1.034 257 T CA -0.533 61.597 62.100 0.051 0.000 1.010 257 T CB 1.724 70.640 68.868 0.080 0.000 1.068 257 T HN -0.003 nan 8.240 nan 0.000 0.481 258 V N 4.583 124.429 119.914 -0.113 0.000 2.448 258 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 258 V C -0.070 175.882 176.094 -0.236 0.000 1.025 258 V CA -0.807 61.383 62.300 -0.183 0.000 0.859 258 V CB 1.639 33.212 31.823 -0.416 0.000 0.988 258 V HN 0.709 nan 8.190 nan 0.000 0.431 259 R N 3.172 123.598 120.500 -0.123 0.000 2.514 259 R HA 0.709 5.049 4.340 -0.000 0.000 0.301 259 R C -1.341 174.811 176.300 -0.246 0.000 0.962 259 R CA -0.716 55.188 56.100 -0.327 0.000 0.882 259 R CB 2.427 32.382 30.300 -0.574 0.000 1.143 259 R HN 0.459 nan 8.270 nan 0.000 0.452 260 V N 3.783 123.509 119.914 -0.313 0.000 2.357 260 V HA 0.296 4.415 4.120 -0.000 0.000 0.284 260 V C -0.950 175.086 176.094 -0.098 0.000 1.018 260 V CA -0.661 61.594 62.300 -0.074 0.000 0.841 260 V CB 0.862 32.674 31.823 -0.018 0.000 0.991 260 V HN 0.631 nan 8.190 nan 0.000 0.437 261 W N 3.300 124.637 121.300 0.061 0.000 2.512 261 W HA 0.624 5.283 4.660 -0.000 0.000 0.335 261 W C -0.116 176.478 176.519 0.124 0.000 1.088 261 W CA -0.839 56.564 57.345 0.096 0.000 1.236 261 W CB 1.258 30.777 29.460 0.099 0.000 1.307 261 W HN 0.215 nan 8.180 nan 0.000 0.567 262 V N 3.632 123.773 119.914 0.378 0.000 2.408 262 V HA -0.043 4.076 4.120 -0.000 0.000 0.267 262 V C 0.863 177.151 176.094 0.324 0.000 1.047 262 V CA 0.064 62.520 62.300 0.261 0.000 0.937 262 V CB 1.056 32.974 31.823 0.158 0.000 0.999 262 V HN 0.692 nan 8.190 nan 0.000 0.472 263 V N 6.024 126.091 119.914 0.254 0.000 2.392 263 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 263 V C 2.206 178.403 176.094 0.173 0.000 1.059 263 V CA 2.699 65.158 62.300 0.265 0.000 1.051 263 V CB -0.055 31.856 31.823 0.146 0.000 0.658 263 V HN 1.006 nan 8.190 nan 0.000 0.455 264 A N -1.077 121.804 122.820 0.102 0.000 1.878 264 A HA -0.087 4.233 4.320 -0.000 0.000 0.213 264 A C 2.223 179.816 177.584 0.015 0.000 1.192 264 A CA 1.861 53.922 52.037 0.039 0.000 0.619 264 A CB -0.646 18.372 19.000 0.030 0.000 0.837 264 A HN 0.535 nan 8.150 nan 0.000 0.446 265 T N 0.442 115.021 114.554 0.042 0.000 3.081 265 T HA 0.059 4.409 4.350 -0.000 0.000 0.255 265 T C 0.843 175.551 174.700 0.014 0.000 1.113 265 T CA 0.663 62.776 62.100 0.021 0.000 1.082 265 T CB -0.104 68.785 68.868 0.035 0.000 0.939 265 T HN 0.746 nan 8.240 nan 0.000 0.506 266 K N 1.626 122.057 120.400 0.051 0.000 3.104 266 K HA -0.305 4.015 4.320 -0.000 0.000 0.285 266 K C -0.068 176.686 176.600 0.256 0.000 1.136 266 K CA 1.385 57.728 56.287 0.095 0.000 0.842 266 K CB -2.301 29.964 32.500 -0.392 0.000 1.217 266 K HN 0.768 nan 8.250 nan 0.000 0.467 267 E N 0.729 121.038 120.200 0.181 0.000 2.369 267 E HA 0.323 4.673 4.350 -0.000 0.000 0.255 267 E C 0.098 176.772 176.600 0.123 0.000 1.172 267 E CA -0.361 56.113 56.400 0.123 0.000 0.932 267 E CB 1.155 30.885 29.700 0.050 0.000 1.040 267 E HN 0.478 nan 8.360 nan 0.000 0.454 268 C N 1.505 120.763 119.300 -0.070 0.000 2.397 268 C HA 0.481 4.941 4.460 -0.000 0.000 0.325 268 C C 0.992 175.869 174.990 -0.188 0.000 1.201 268 C CA -0.968 57.915 59.018 -0.226 0.000 1.377 268 C CB 1.325 28.620 27.740 -0.742 0.000 2.038 268 C HN 0.826 nan 8.230 nan 0.000 0.457 269 K N 2.191 122.522 120.400 -0.116 0.000 2.063 269 K HA 0.011 4.331 4.320 -0.000 0.000 0.208 269 K C 0.924 177.452 176.600 -0.120 0.000 1.048 269 K CA 1.834 58.073 56.287 -0.081 0.000 0.928 269 K CB -0.099 32.381 32.500 -0.033 0.000 0.713 269 K HN 0.995 nan 8.250 nan 0.000 0.442 270 A N 0.930 123.640 122.820 -0.183 0.000 2.515 270 A HA 0.453 4.772 4.320 -0.000 0.000 0.298 270 A C -1.482 175.931 177.584 -0.286 0.000 1.059 270 A CA -0.604 51.314 52.037 -0.198 0.000 0.698 270 A CB 1.752 20.650 19.000 -0.169 0.000 1.289 270 A HN 0.088 nan 8.150 nan 0.000 0.404 271 E N 1.576 121.630 120.200 -0.244 0.000 2.182 271 E HA 0.512 4.862 4.350 -0.000 0.000 0.258 271 E C -1.416 175.050 176.600 -0.223 0.000 0.879 271 E CA -0.372 55.873 56.400 -0.258 0.000 0.754 271 E CB 1.136 30.709 29.700 -0.212 0.000 1.162 271 E HN 0.615 nan 8.360 nan 0.000 0.419 272 L N 4.721 125.741 121.223 -0.339 0.000 2.257 272 L HA 0.397 4.737 4.340 -0.000 0.000 0.290 272 L C 1.383 178.157 176.870 -0.161 0.000 1.044 272 L CA -0.593 53.984 54.840 -0.439 0.000 0.810 272 L CB 0.767 41.983 42.059 -1.405 0.000 1.193 272 L HN 0.420 nan 8.230 nan 0.000 0.425 273 R N 1.319 121.862 120.500 0.072 0.000 2.175 273 R HA 0.059 4.399 4.340 -0.000 0.000 0.202 273 R C 0.607 176.997 176.300 0.149 0.000 1.018 273 R CA 0.475 56.626 56.100 0.085 0.000 1.029 273 R CB 0.424 30.753 30.300 0.048 0.000 0.959 273 R HN 0.606 nan 8.270 nan 0.000 0.480 274 E N 1.470 121.798 120.200 0.213 0.000 2.528 274 E HA -0.002 4.348 4.350 -0.000 0.000 0.237 274 E C -0.361 176.271 176.600 0.053 0.000 1.408 274 E CA 0.175 56.630 56.400 0.092 0.000 1.571 274 E CB -0.126 29.577 29.700 0.005 0.000 1.395 274 E HN 0.170 nan 8.360 nan 0.000 0.438 275 H N 0.811 119.957 119.070 0.126 0.000 2.467 275 H HA 0.265 4.821 4.556 -0.000 0.000 0.331 275 H C 1.192 176.547 175.328 0.045 0.000 1.120 275 H CA -0.438 55.658 56.048 0.080 0.000 1.270 275 H CB 1.113 30.927 29.762 0.086 0.000 1.466 275 H HN 0.022 nan 8.280 nan 0.000 0.504 276 R N 0.842 121.469 120.500 0.212 0.000 2.246 276 R HA 0.027 4.367 4.340 -0.000 0.000 0.199 276 R C 0.346 176.705 176.300 0.098 0.000 0.984 276 R CA 0.464 56.636 56.100 0.119 0.000 1.015 276 R CB 0.378 30.744 30.300 0.109 0.000 0.930 276 R HN 0.558 nan 8.270 nan 0.000 0.475 277 H N -1.109 117.933 119.070 -0.046 0.000 2.981 277 H HA 0.159 4.714 4.556 -0.000 0.000 0.327 277 H C -0.788 174.407 175.328 -0.223 0.000 1.342 277 H CA -0.819 55.150 56.048 -0.132 0.000 1.123 277 H CB 1.481 31.148 29.762 -0.159 0.000 1.851 277 H HN -0.309 nan 8.280 nan 0.000 0.531 278 V N 2.348 122.330 119.914 0.113 0.000 2.790 278 V HA -0.062 4.058 4.120 -0.000 0.000 0.304 278 V C 0.472 176.416 176.094 -0.250 0.000 1.142 278 V CA 0.257 62.492 62.300 -0.109 0.000 1.282 278 V CB -0.190 31.511 31.823 -0.204 0.000 0.877 278 V HN 0.347 nan 8.190 nan 0.000 0.504 279 V N 4.651 124.410 119.914 -0.259 0.000 2.407 279 V HA 0.301 4.421 4.120 -0.000 0.000 0.278 279 V C 0.853 176.783 176.094 -0.273 0.000 1.037 279 V CA -0.332 61.792 62.300 -0.294 0.000 0.900 279 V CB 1.255 32.975 31.823 -0.172 0.000 0.983 279 V HN 0.963 nan 8.190 nan 0.000 0.459 280 E N 1.370 121.408 120.200 -0.270 0.000 2.489 280 E HA 0.224 4.573 4.350 -0.000 0.000 0.204 280 E C -0.315 176.183 176.600 -0.169 0.000 1.006 280 E CA 0.247 56.501 56.400 -0.243 0.000 0.936 280 E CB 1.117 30.665 29.700 -0.252 0.000 1.002 280 E HN 0.732 nan 8.360 nan 0.000 0.488 281 C N 0.665 119.879 119.300 -0.143 0.000 2.880 281 C HA 0.590 5.049 4.460 -0.000 0.000 0.320 281 C C -1.318 173.615 174.990 -0.095 0.000 1.176 281 C CA -0.646 58.309 59.018 -0.105 0.000 1.390 281 C CB 1.029 28.707 27.740 -0.103 0.000 1.846 281 C HN 0.161 nan 8.230 nan 0.000 0.478 282 I N 2.300 122.819 120.570 -0.085 0.000 2.722 282 I HA 0.640 4.810 4.170 -0.000 0.000 0.292 282 I C -0.593 175.477 176.117 -0.078 0.000 1.267 282 I CA -0.216 61.015 61.300 -0.116 0.000 1.036 282 I CB 1.917 39.808 38.000 -0.182 0.000 1.281 282 I HN 0.504 nan 8.210 nan 0.000 0.423 283 S N 3.401 119.048 115.700 -0.089 0.000 2.549 283 S HA 0.682 5.152 4.470 -0.000 0.000 0.280 283 S C -1.834 172.799 174.600 0.056 0.000 1.109 283 S CA -0.429 57.794 58.200 0.039 0.000 0.905 283 S CB 1.170 64.406 63.200 0.059 0.000 1.081 283 S HN 0.500 nan 8.310 nan 0.000 0.477 284 W N 2.407 123.823 121.300 0.195 0.000 2.375 284 W HA 0.682 5.342 4.660 -0.000 0.000 0.336 284 W C 0.517 177.246 176.519 0.351 0.000 1.160 284 W CA -0.554 56.935 57.345 0.240 0.000 1.266 284 W CB 0.926 30.485 29.460 0.165 0.000 1.195 284 W HN 0.830 nan 8.180 nan 0.000 0.599 285 A N 3.898 127.087 122.820 0.614 0.000 2.388 285 A HA 0.588 4.908 4.320 -0.000 0.000 0.257 285 A C -1.993 175.696 177.584 0.175 0.000 1.095 285 A CA -0.820 51.377 52.037 0.267 0.000 0.791 285 A CB -0.057 19.023 19.000 0.134 0.000 1.029 285 A HN 0.500 nan 8.150 nan 0.000 0.489 286 P HA 0.237 nan 4.420 nan 0.000 0.311 286 P C -0.473 176.843 177.300 0.027 0.000 1.351 286 P CA -0.397 62.740 63.100 0.061 0.000 0.841 286 P CB 0.071 31.829 31.700 0.097 0.000 2.109 287 E N 0.657 120.876 120.200 0.031 0.000 2.222 287 E HA 0.229 4.579 4.350 -0.000 0.000 0.312 287 E C -0.343 176.270 176.600 0.021 0.000 1.263 287 E CA 0.078 56.495 56.400 0.028 0.000 1.356 287 E CB -1.119 28.596 29.700 0.026 0.000 1.180 287 E HN 0.306 nan 8.360 nan 0.000 0.494 288 S N -0.402 115.323 115.700 0.042 0.000 2.824 288 S HA 0.022 4.492 4.470 -0.000 0.000 0.216 288 S C 0.482 175.165 174.600 0.139 0.000 0.755 288 S CA -0.521 57.772 58.200 0.156 0.000 1.122 288 S CB -0.345 62.904 63.200 0.081 0.000 1.416 288 S HN 0.133 nan 8.310 nan 0.000 0.522 289 S N 1.515 117.259 115.700 0.073 0.000 2.660 289 S HA 0.067 4.537 4.470 -0.000 0.000 0.228 289 S C 1.240 175.824 174.600 -0.027 0.000 0.966 289 S CA 0.442 58.646 58.200 0.007 0.000 0.940 289 S CB -0.933 62.364 63.200 0.162 0.000 0.773 289 S HN 0.853 nan 8.310 nan 0.000 0.535 290 Y N 2.053 122.288 120.300 -0.108 0.000 2.333 290 Y HA -0.155 4.395 4.550 -0.000 0.000 0.290 290 Y C 2.241 178.040 175.900 -0.169 0.000 1.144 290 Y CA 1.013 59.044 58.100 -0.115 0.000 1.228 290 Y CB -0.932 37.460 38.460 -0.114 0.000 0.985 290 Y HN 0.329 nan 8.280 nan 0.000 0.542 291 S N 0.108 115.043 115.700 -1.275 0.000 2.421 291 S HA -0.386 4.084 4.470 -0.000 0.000 0.239 291 S C 2.210 176.396 174.600 -0.690 0.000 1.054 291 S CA 1.725 59.201 58.200 -1.208 0.000 1.035 291 S CB -1.330 61.506 63.200 -0.607 0.000 0.840 291 S HN 0.710 nan 8.310 nan 0.000 0.475 292 S N 1.610 117.013 115.700 -0.495 0.000 2.444 292 S HA -0.291 4.179 4.470 -0.000 0.000 0.274 292 S C 1.570 176.033 174.600 -0.229 0.000 1.130 292 S CA 2.144 60.183 58.200 -0.268 0.000 1.243 292 S CB -1.070 62.053 63.200 -0.130 0.000 1.166 292 S HN 0.693 nan 8.310 nan 0.000 0.439 293 I N 0.646 121.073 120.570 -0.238 0.000 3.363 293 I HA -0.446 3.724 4.170 -0.000 0.000 0.192 293 I C 2.468 178.490 176.117 -0.159 0.000 0.778 293 I CA 2.439 63.627 61.300 -0.187 0.000 1.105 293 I CB -1.179 36.679 38.000 -0.237 0.000 0.877 293 I HN 0.661 nan 8.210 nan 0.000 0.324 294 S N -0.684 114.887 115.700 -0.215 0.000 2.399 294 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 294 S C 1.020 175.564 174.600 -0.094 0.000 1.022 294 S CA 1.367 59.478 58.200 -0.148 0.000 0.983 294 S CB -0.030 63.069 63.200 -0.168 0.000 0.803 294 S HN 0.585 nan 8.310 nan 0.000 0.480 295 E N -0.252 119.891 120.200 -0.095 0.000 2.908 295 E HA 0.546 4.896 4.350 -0.000 0.000 0.291 295 E C -0.728 175.849 176.600 -0.038 0.000 1.154 295 E CA 0.076 56.443 56.400 -0.054 0.000 0.784 295 E CB 1.221 30.897 29.700 -0.040 0.000 1.500 295 E HN 0.436 nan 8.360 nan 0.000 0.382 296 A N 1.895 124.694 122.820 -0.035 0.000 2.508 296 A HA 0.226 4.546 4.320 -0.000 0.000 0.250 296 A C 0.898 178.481 177.584 -0.002 0.000 1.208 296 A CA 0.057 52.083 52.037 -0.017 0.000 0.960 296 A CB 0.437 19.416 19.000 -0.035 0.000 1.099 296 A HN 0.371 nan 8.150 nan 0.000 0.542 297 T N -1.709 112.842 114.554 -0.005 0.000 2.994 297 T HA 0.631 4.981 4.350 -0.000 0.000 0.322 297 T C 1.378 176.081 174.700 0.005 0.000 1.199 297 T CA 0.358 62.458 62.100 -0.001 0.000 0.945 297 T CB 0.570 69.435 68.868 -0.006 0.000 1.754 297 T HN 1.319 nan 8.240 nan 0.000 0.571 298 G N -0.115 108.687 108.800 0.003 0.000 2.134 298 G HA2 0.158 4.118 3.960 -0.000 0.000 0.225 298 G HA3 0.158 4.118 3.960 -0.000 0.000 0.225 298 G C 0.007 174.910 174.900 0.004 0.000 1.944 298 G CA 0.369 45.472 45.100 0.005 0.000 1.512 298 G HN 1.408 nan 8.290 nan 0.000 0.493 299 S N -0.244 115.460 115.700 0.007 0.000 2.578 299 S HA 0.641 5.111 4.470 -0.000 0.000 0.285 299 S C 0.081 174.686 174.600 0.008 0.000 1.126 299 S CA 1.373 59.577 58.200 0.006 0.000 0.878 299 S CB 0.538 63.740 63.200 0.004 0.000 1.091 299 S HN 2.617 nan 8.310 nan 0.000 0.450 309 P HA 0.853 nan 4.420 nan 0.000 0.287 309 P C -1.617 175.365 177.300 -0.529 0.000 1.290 309 P CA -0.806 62.148 63.100 -0.243 0.000 0.889 309 P CB 1.591 33.335 31.700 0.072 0.000 1.190 310 F N 0.201 120.337 119.950 0.311 0.000 2.588 310 F HA 0.445 4.972 4.527 -0.000 0.000 0.314 310 F C -0.007 175.940 175.800 0.245 0.000 1.134 310 F CA -0.866 57.286 58.000 0.254 0.000 0.961 310 F CB 1.947 41.083 39.000 0.227 0.000 1.239 310 F HN 0.180 nan 8.300 nan 0.000 0.448 311 L N 2.084 123.435 121.223 0.214 0.000 2.354 311 L HA 0.795 5.134 4.340 -0.000 0.000 0.264 311 L C -1.817 175.115 176.870 0.104 0.000 1.008 311 L CA -0.936 53.872 54.840 -0.053 0.000 0.819 311 L CB 2.589 44.216 42.059 -0.720 0.000 1.339 311 L HN 0.615 nan 8.230 nan 0.000 0.420 312 L N 2.693 123.923 121.223 0.011 0.000 2.307 312 L HA 0.504 4.844 4.340 -0.000 0.000 0.284 312 L C 0.062 176.923 176.870 -0.016 0.000 1.023 312 L CA -0.363 54.475 54.840 -0.003 0.000 0.810 312 L CB 2.037 43.980 42.059 -0.193 0.000 1.231 312 L HN 0.914 nan 8.230 nan 0.000 0.423 313 S N 1.701 117.469 115.700 0.113 0.000 2.473 313 S HA 0.815 5.285 4.470 -0.000 0.000 0.307 313 S C -0.289 174.375 174.600 0.107 0.000 1.094 313 S CA -0.645 57.634 58.200 0.131 0.000 1.070 313 S CB 1.937 65.327 63.200 0.317 0.000 1.019 313 S HN 0.687 nan 8.310 nan 0.000 0.480 314 G N 0.550 109.338 108.800 -0.020 0.000 2.432 314 G HA2 0.692 4.652 3.960 -0.000 0.000 0.331 314 G HA3 0.692 4.652 3.960 -0.000 0.000 0.331 314 G C -0.691 174.088 174.900 -0.201 0.000 1.170 314 G CA -0.613 44.431 45.100 -0.092 0.000 0.943 314 G HN 1.155 nan 8.290 nan 0.000 0.483 315 S N 0.099 115.630 115.700 -0.282 0.000 2.752 315 S HA 0.425 4.895 4.470 -0.000 0.000 0.284 315 S C 0.682 175.062 174.600 -0.367 0.000 1.189 315 S CA -0.700 57.239 58.200 -0.436 0.000 0.835 315 S CB 1.330 64.004 63.200 -0.877 0.000 1.192 315 S HN 0.452 nan 8.310 nan 0.000 0.506 316 R N 0.341 120.534 120.500 -0.512 0.000 2.299 316 R HA 0.176 4.516 4.340 -0.000 0.000 0.197 316 R C 0.630 176.668 176.300 -0.437 0.000 0.971 316 R CA 0.568 56.236 56.100 -0.719 0.000 1.030 316 R CB -0.411 28.919 30.300 -1.617 0.000 0.932 316 R HN 0.575 nan 8.270 nan 0.000 0.477 317 D N 1.749 121.993 120.400 -0.260 0.000 2.346 317 D HA -0.222 4.418 4.640 -0.000 0.000 0.202 317 D C 0.230 176.510 176.300 -0.033 0.000 1.007 317 D CA 1.315 55.268 54.000 -0.079 0.000 0.923 317 D CB -0.076 40.706 40.800 -0.031 0.000 0.891 317 D HN 0.129 nan 8.370 nan 0.000 0.460 318 K N -1.311 119.061 120.400 -0.046 0.000 2.960 318 K HA -0.211 4.109 4.320 -0.000 0.000 0.259 318 K C -0.316 176.298 176.600 0.023 0.000 1.025 318 K CA 1.266 57.560 56.287 0.011 0.000 0.756 318 K CB -2.662 29.867 32.500 0.048 0.000 1.221 318 K HN 0.378 nan 8.250 nan 0.000 0.483 319 T N -1.992 112.561 114.554 -0.002 0.000 2.886 319 T HA 0.716 5.066 4.350 -0.000 0.000 0.292 319 T C -0.018 174.670 174.700 -0.021 0.000 1.012 319 T CA -1.107 60.989 62.100 -0.007 0.000 0.982 319 T CB 1.611 70.496 68.868 0.028 0.000 1.018 319 T HN 0.182 nan 8.240 nan 0.000 0.451 320 I N 2.439 122.908 120.570 -0.168 0.000 2.365 320 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 320 I C 0.465 176.472 176.117 -0.184 0.000 1.004 320 I CA -0.680 60.502 61.300 -0.196 0.000 1.311 320 I CB 1.117 38.853 38.000 -0.439 0.000 1.401 320 I HN 0.452 nan 8.210 nan 0.000 0.491 321 K N 6.559 126.920 120.400 -0.066 0.000 2.203 321 K HA 0.642 4.962 4.320 -0.000 0.000 0.251 321 K C -0.921 175.598 176.600 -0.134 0.000 0.944 321 K CA -0.838 55.319 56.287 -0.217 0.000 0.829 321 K CB 2.614 34.869 32.500 -0.408 0.000 1.125 321 K HN 0.538 nan 8.250 nan 0.000 0.430 322 M N 2.286 121.718 119.600 -0.281 0.000 2.436 322 M HA 0.456 4.936 4.480 -0.000 0.000 0.331 322 M C -1.948 174.303 176.300 -0.083 0.000 1.135 322 M CA -0.538 54.748 55.300 -0.023 0.000 0.987 322 M CB 1.144 33.738 32.600 -0.009 0.000 1.687 322 M HN 0.580 nan 8.290 nan 0.000 0.445 323 W N 2.061 123.422 121.300 0.102 0.000 3.127 323 W HA 0.391 5.051 4.660 -0.000 0.000 0.330 323 W C -1.222 175.414 176.519 0.194 0.000 1.187 323 W CA -0.800 56.603 57.345 0.096 0.000 1.198 323 W CB 0.773 30.220 29.460 -0.022 0.000 1.408 323 W HN 0.482 nan 8.180 nan 0.000 0.529 324 D N 0.622 121.233 120.400 0.351 0.000 2.177 324 D HA 0.272 4.912 4.640 -0.000 0.000 0.247 324 D C 0.700 177.011 176.300 0.019 0.000 1.063 324 D CA -0.604 53.378 54.000 -0.031 0.000 0.867 324 D CB 2.080 42.636 40.800 -0.407 0.000 1.168 324 D HN 0.202 nan 8.370 nan 0.000 0.445 325 V N 1.739 121.613 119.914 -0.067 0.000 2.667 325 V HA -0.233 3.887 4.120 -0.000 0.000 0.252 325 V C 2.534 178.606 176.094 -0.036 0.000 1.065 325 V CA 1.671 63.949 62.300 -0.037 0.000 1.083 325 V CB -1.065 30.750 31.823 -0.013 0.000 0.692 325 V HN 0.698 nan 8.190 nan 0.000 0.468 326 S N 2.446 118.108 115.700 -0.062 0.000 2.365 326 S HA -0.296 4.174 4.470 -0.000 0.000 0.221 326 S C 2.091 176.680 174.600 -0.018 0.000 1.037 326 S CA 2.309 60.483 58.200 -0.043 0.000 1.060 326 S CB -1.436 61.728 63.200 -0.060 0.000 0.974 326 S HN 0.704 nan 8.310 nan 0.000 0.427 327 T N -1.048 113.504 114.554 -0.003 0.000 2.812 327 T HA 0.340 4.690 4.350 -0.000 0.000 0.264 327 T C 1.840 176.563 174.700 0.038 0.000 1.042 327 T CA 0.959 63.070 62.100 0.019 0.000 1.140 327 T CB -1.376 67.512 68.868 0.032 0.000 0.870 327 T HN 1.486 nan 8.240 nan 0.000 0.445 328 G N 1.166 110.007 108.800 0.069 0.000 2.147 328 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 328 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 328 G C -0.076 174.954 174.900 0.217 0.000 1.005 328 G CA 0.191 45.363 45.100 0.120 0.000 0.713 328 G HN 0.410 nan 8.290 nan 0.000 0.515 329 M N -0.241 119.461 119.600 0.170 0.000 2.368 329 M HA 0.635 5.114 4.480 -0.000 0.000 0.311 329 M C 1.040 177.348 176.300 0.014 0.000 1.168 329 M CA -2.131 53.221 55.300 0.087 0.000 1.044 329 M CB 1.042 33.656 32.600 0.024 0.000 1.506 329 M HN 0.510 nan 8.290 nan 0.000 0.475 330 C N 2.572 121.695 119.300 -0.295 0.000 2.405 330 C HA 0.481 4.940 4.460 -0.000 0.000 0.365 330 C C 1.357 176.156 174.990 -0.319 0.000 1.233 330 C CA -0.620 58.013 59.018 -0.643 0.000 2.230 330 C CB -0.231 26.957 27.740 -0.920 0.000 2.443 330 C HN 0.851 nan 8.230 nan 0.000 0.556 331 L N 2.766 123.819 121.223 -0.284 0.000 2.349 331 L HA 0.313 4.652 4.340 -0.000 0.000 0.200 331 L C 0.688 177.467 176.870 -0.151 0.000 1.064 331 L CA 0.848 55.610 54.840 -0.129 0.000 0.821 331 L CB -0.359 41.690 42.059 -0.016 0.000 1.027 331 L HN 0.686 nan 8.230 nan 0.000 0.476 332 M N -1.028 118.447 119.600 -0.208 0.000 2.631 332 M HA 0.352 4.832 4.480 -0.000 0.000 0.288 332 M C -1.052 175.096 176.300 -0.254 0.000 1.260 332 M CA -0.295 54.899 55.300 -0.177 0.000 0.842 332 M CB 2.487 35.022 32.600 -0.108 0.000 1.743 332 M HN -0.256 nan 8.290 nan 0.000 0.461 333 T N 2.388 116.822 114.554 -0.199 0.000 2.930 333 T HA 0.461 4.811 4.350 -0.000 0.000 0.313 333 T C -0.450 174.148 174.700 -0.170 0.000 1.019 333 T CA -0.531 61.445 62.100 -0.207 0.000 1.004 333 T CB 0.671 69.433 68.868 -0.178 0.000 0.987 333 T HN 0.477 nan 8.240 nan 0.000 0.456 334 L N 3.778 124.836 121.223 -0.274 0.000 2.454 334 L HA 0.289 4.629 4.340 -0.000 0.000 0.284 334 L C 0.094 176.835 176.870 -0.215 0.000 1.139 334 L CA -0.467 54.151 54.840 -0.371 0.000 0.911 334 L CB 0.289 41.757 42.059 -0.985 0.000 1.262 334 L HN 0.365 nan 8.230 nan 0.000 0.453 335 V N 3.656 123.584 119.914 0.024 0.000 2.461 335 V HA 0.712 4.832 4.120 -0.000 0.000 0.275 335 V C 0.683 176.967 176.094 0.317 0.000 1.047 335 V CA 0.123 62.492 62.300 0.115 0.000 0.955 335 V CB 1.173 33.041 31.823 0.075 0.000 0.988 335 V HN 0.888 nan 8.190 nan 0.000 0.471 336 G N 3.135 112.158 108.800 0.372 0.000 2.559 336 G HA2 0.408 4.368 3.960 -0.000 0.000 0.291 336 G HA3 0.408 4.368 3.960 -0.000 0.000 0.291 336 G C -0.453 174.703 174.900 0.425 0.000 1.424 336 G CA -0.595 44.803 45.100 0.496 0.000 0.786 336 G HN 0.879 nan 8.290 nan 0.000 0.485 337 H N -0.778 118.358 119.070 0.110 0.000 2.067 337 H HA -0.106 4.450 4.556 -0.000 0.000 0.400 337 H C 0.007 175.360 175.328 0.041 0.000 2.568 337 H CA 0.654 56.731 56.048 0.048 0.000 1.278 337 H CB 0.580 30.343 29.762 0.002 0.000 1.477 337 H HN 0.391 nan 8.280 nan 0.000 0.383 338 D N -0.910 119.584 120.400 0.158 0.000 2.388 338 D HA 0.069 4.709 4.640 -0.000 0.000 0.208 338 D C 0.498 176.793 176.300 -0.007 0.000 1.035 338 D CA 0.321 54.360 54.000 0.065 0.000 0.875 338 D CB 0.237 41.070 40.800 0.055 0.000 0.984 338 D HN 0.376 nan 8.370 nan 0.000 0.508 339 N N -1.241 117.427 118.700 -0.053 0.000 3.100 339 N HA 0.155 4.895 4.740 -0.000 0.000 0.344 339 N C -1.061 174.432 175.510 -0.027 0.000 1.413 339 N CA -0.762 52.204 53.050 -0.139 0.000 0.752 339 N CB 1.353 39.638 38.487 -0.336 0.000 1.519 339 N HN -0.258 nan 8.380 nan 0.000 0.620 340 W N 0.850 121.981 121.300 -0.281 0.000 2.293 340 W HA 0.143 4.803 4.660 -0.000 0.000 0.342 340 W C -0.308 176.071 176.519 -0.233 0.000 1.274 340 W CA -0.647 56.530 57.345 -0.280 0.000 1.290 340 W CB -0.410 28.855 29.460 -0.325 0.000 1.176 340 W HN -0.017 nan 8.180 nan 0.000 0.570 341 V N 6.127 126.050 119.914 0.016 0.000 2.383 341 V HA 0.230 4.350 4.120 -0.000 0.000 0.275 341 V C 1.171 177.229 176.094 -0.059 0.000 1.036 341 V CA -0.504 61.772 62.300 -0.040 0.000 0.889 341 V CB 1.233 33.016 31.823 -0.066 0.000 0.985 341 V HN 0.484 nan 8.190 nan 0.000 0.459 342 R N 3.095 123.571 120.500 -0.041 0.000 2.225 342 R HA 0.306 4.646 4.340 -0.000 0.000 0.194 342 R C 0.689 176.961 176.300 -0.047 0.000 0.957 342 R CA 0.591 56.669 56.100 -0.036 0.000 1.042 342 R CB 1.134 31.430 30.300 -0.005 0.000 1.004 342 R HN 0.745 nan 8.270 nan 0.000 0.509 343 G N 0.128 108.900 108.800 -0.046 0.000 2.706 343 G HA2 0.501 4.461 3.960 -0.000 0.000 0.297 343 G HA3 0.501 4.461 3.960 -0.000 0.000 0.297 343 G C -1.483 173.383 174.900 -0.056 0.000 1.403 343 G CA -0.292 44.782 45.100 -0.043 0.000 0.954 343 G HN -0.093 nan 8.290 nan 0.000 0.500 344 V N 1.527 121.401 119.914 -0.066 0.000 2.668 344 V HA 0.640 4.760 4.120 -0.000 0.000 0.304 344 V C -0.381 175.656 176.094 -0.095 0.000 1.071 344 V CA -0.682 61.552 62.300 -0.109 0.000 0.894 344 V CB 1.489 33.213 31.823 -0.164 0.000 1.008 344 V HN 0.729 nan 8.190 nan 0.000 0.425 345 L N 3.259 124.414 121.223 -0.114 0.000 2.371 345 L HA 0.657 4.997 4.340 -0.000 0.000 0.262 345 L C -1.253 175.540 176.870 -0.128 0.000 1.006 345 L CA -0.583 54.230 54.840 -0.046 0.000 0.818 345 L CB 2.948 45.020 42.059 0.021 0.000 1.354 345 L HN 0.522 nan 8.230 nan 0.000 0.415 346 F N 0.259 120.252 119.950 0.072 0.000 2.408 346 F HA 0.271 4.798 4.527 -0.000 0.000 0.344 346 F C 0.683 176.570 175.800 0.145 0.000 1.112 346 F CA -0.280 57.777 58.000 0.096 0.000 1.096 346 F CB 1.021 40.101 39.000 0.133 0.000 1.129 346 F HN 0.478 nan 8.300 nan 0.000 0.486 347 H N 1.657 120.907 119.070 0.300 0.000 2.929 347 H HA -0.057 4.499 4.556 -0.000 0.000 0.358 347 H C 1.283 176.831 175.328 0.366 0.000 1.111 347 H CA 0.656 56.810 56.048 0.176 0.000 1.409 347 H CB 1.016 30.944 29.762 0.277 0.000 1.373 347 H HN 0.708 nan 8.280 nan 0.000 0.610 348 S N 2.063 117.985 115.700 0.371 0.000 2.383 348 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 348 S C 1.651 176.482 174.600 0.387 0.000 1.030 348 S CA 1.201 59.638 58.200 0.394 0.000 1.002 348 S CB -0.614 62.754 63.200 0.280 0.000 0.829 348 S HN 0.847 nan 8.310 nan 0.000 0.467 349 G N -0.168 109.021 108.800 0.648 0.000 2.781 349 G HA2 0.355 4.315 3.960 -0.000 0.000 0.157 349 G HA3 0.355 4.315 3.960 -0.000 0.000 0.157 349 G C 0.739 175.764 174.900 0.209 0.000 1.823 349 G CA 0.751 46.017 45.100 0.276 0.000 0.932 349 G HN 0.679 nan 8.290 nan 0.000 0.398 350 G N -1.756 107.113 108.800 0.115 0.000 4.163 350 G HA2 0.118 4.078 3.960 -0.000 0.000 0.210 350 G HA3 0.118 4.078 3.960 -0.000 0.000 0.210 350 G C 1.081 176.149 174.900 0.279 0.000 1.036 350 G CA 0.606 45.829 45.100 0.205 0.000 0.844 350 G HN 0.424 nan 8.290 nan 0.000 0.428 351 K N -0.219 120.122 120.400 -0.099 0.000 2.032 351 K HA 0.031 4.351 4.320 -0.000 0.000 0.209 351 K C 0.272 176.791 176.600 -0.135 0.000 1.048 351 K CA 0.946 56.928 56.287 -0.507 0.000 0.927 351 K CB -0.022 31.672 32.500 -1.343 0.000 0.712 351 K HN 0.394 nan 8.250 nan 0.000 0.441 352 F N -0.733 119.461 119.950 0.407 0.000 2.631 352 F HA 0.473 5.000 4.527 -0.000 0.000 0.328 352 F C -0.267 175.654 175.800 0.201 0.000 1.067 352 F CA -1.516 56.682 58.000 0.330 0.000 0.969 352 F CB 1.452 40.553 39.000 0.167 0.000 1.332 352 F HN -0.280 nan 8.300 nan 0.000 0.490 353 I N 2.103 122.827 120.570 0.256 0.000 2.545 353 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 353 I C -1.268 174.906 176.117 0.096 0.000 1.040 353 I CA -0.422 60.833 61.300 -0.075 0.000 1.068 353 I CB 2.038 39.774 38.000 -0.439 0.000 1.251 353 I HN 0.266 nan 8.210 nan 0.000 0.424 354 L N 4.799 126.011 121.223 -0.019 0.000 2.346 354 L HA 0.709 5.048 4.340 -0.000 0.000 0.276 354 L C -0.460 176.425 176.870 0.025 0.000 1.006 354 L CA -0.227 54.622 54.840 0.016 0.000 0.817 354 L CB 1.991 43.973 42.059 -0.128 0.000 1.272 354 L HN 0.752 nan 8.230 nan 0.000 0.421 355 S N 3.111 118.874 115.700 0.105 0.000 2.556 355 S HA 0.734 5.204 4.470 -0.000 0.000 0.271 355 S C -0.787 173.823 174.600 0.016 0.000 1.135 355 S CA -0.639 57.605 58.200 0.074 0.000 0.858 355 S CB 1.757 65.074 63.200 0.195 0.000 1.114 355 S HN 0.828 nan 8.310 nan 0.000 0.468 356 C N 1.429 120.717 119.300 -0.019 0.000 3.080 356 C HA 1.089 5.549 4.460 -0.000 0.000 0.307 356 C C 0.158 175.124 174.990 -0.041 0.000 1.311 356 C CA 0.126 59.115 59.018 -0.047 0.000 1.533 356 C CB 0.649 28.368 27.740 -0.036 0.000 1.970 356 C HN 1.728 nan 8.230 nan 0.000 0.467 357 A N 0.469 123.259 122.820 -0.051 0.000 2.524 357 A HA 0.716 5.036 4.320 -0.000 0.000 0.303 357 A C -0.564 176.978 177.584 -0.070 0.000 1.195 357 A CA -0.177 51.827 52.037 -0.056 0.000 0.651 357 A CB 0.128 19.086 19.000 -0.069 0.000 1.323 357 A HN 0.715 nan 8.150 nan 0.000 0.479 358 D N 1.283 121.566 120.400 -0.195 0.000 2.323 358 D HA 0.098 4.738 4.640 -0.000 0.000 0.239 358 D C -0.188 175.957 176.300 -0.259 0.000 1.129 358 D CA 0.715 54.431 54.000 -0.474 0.000 0.865 358 D CB 0.058 40.150 40.800 -1.181 0.000 0.913 358 D HN 0.490 nan 8.370 nan 0.000 0.517 359 D N -0.079 120.259 120.400 -0.104 0.000 2.738 359 D HA 0.017 4.657 4.640 -0.000 0.000 0.246 359 D C 0.064 176.378 176.300 0.024 0.000 1.270 359 D CA -0.438 53.539 54.000 -0.039 0.000 0.833 359 D CB -0.285 40.485 40.800 -0.050 0.000 1.040 359 D HN -0.002 nan 8.370 nan 0.000 0.487 360 K N -1.240 119.224 120.400 0.107 0.000 2.960 360 K HA -0.199 4.121 4.320 -0.000 0.000 0.259 360 K C -0.126 176.508 176.600 0.056 0.000 1.025 360 K CA 0.900 57.267 56.287 0.133 0.000 0.756 360 K CB -2.332 30.246 32.500 0.131 0.000 1.221 360 K HN 0.283 nan 8.250 nan 0.000 0.483 361 T N 0.643 115.188 114.554 -0.016 0.000 2.876 361 T HA 0.554 4.904 4.350 -0.000 0.000 0.289 361 T C -1.564 173.042 174.700 -0.157 0.000 1.014 361 T CA -0.835 61.196 62.100 -0.115 0.000 0.986 361 T CB 1.407 70.148 68.868 -0.212 0.000 1.021 361 T HN 0.245 nan 8.240 nan 0.000 0.458 362 L N 5.123 126.218 121.223 -0.213 0.000 2.345 362 L HA 0.648 4.988 4.340 -0.000 0.000 0.274 362 L C -0.691 176.030 176.870 -0.249 0.000 0.999 362 L CA -0.393 54.308 54.840 -0.233 0.000 0.849 362 L CB 0.632 42.481 42.059 -0.350 0.000 1.220 362 L HN 0.516 nan 8.230 nan 0.000 0.422 363 R N 3.560 123.930 120.500 -0.216 0.000 2.368 363 R HA 0.703 5.043 4.340 -0.000 0.000 0.302 363 R C -0.924 175.203 176.300 -0.290 0.000 1.002 363 R CA -0.705 55.211 56.100 -0.307 0.000 0.929 363 R CB 1.561 31.631 30.300 -0.383 0.000 1.073 363 R HN 0.392 nan 8.270 nan 0.000 0.464 364 V N 3.110 122.794 119.914 -0.383 0.000 2.350 364 V HA 0.333 4.453 4.120 -0.000 0.000 0.276 364 V C -0.504 175.365 176.094 -0.375 0.000 1.028 364 V CA -0.713 61.409 62.300 -0.297 0.000 0.860 364 V CB 0.324 31.964 31.823 -0.305 0.000 0.990 364 V HN 0.636 nan 8.190 nan 0.000 0.453 365 W N 2.205 123.465 121.300 -0.066 0.000 2.380 365 W HA 0.631 5.291 4.660 -0.000 0.000 0.441 365 W C 0.127 176.751 176.519 0.175 0.000 1.762 365 W CA -0.321 57.037 57.345 0.021 0.000 1.905 365 W CB 0.680 30.126 29.460 -0.024 0.000 1.624 365 W HN 0.487 nan 8.180 nan 0.000 0.717 366 D N -1.106 119.648 120.400 0.590 0.000 3.443 366 D HA -0.004 4.636 4.640 -0.000 0.000 0.243 366 D C 0.147 176.784 176.300 0.563 0.000 1.446 366 D CA -0.410 53.955 54.000 0.607 0.000 0.880 366 D CB -0.670 40.384 40.800 0.424 0.000 1.470 366 D HN 0.458 nan 8.370 nan 0.000 0.658 367 Y N 0.129 120.569 120.300 0.232 0.000 2.556 367 Y HA 0.013 4.562 4.550 -0.000 0.000 0.290 367 Y C 1.293 177.242 175.900 0.081 0.000 1.149 367 Y CA -0.111 58.059 58.100 0.117 0.000 1.329 367 Y CB -0.134 38.363 38.460 0.061 0.000 0.975 367 Y HN 0.025 nan 8.280 nan 0.000 0.561 368 K N 4.456 124.928 120.400 0.120 0.000 1.871 368 K HA -0.178 4.142 4.320 -0.000 0.000 0.214 368 K C -0.077 176.574 176.600 0.085 0.000 1.145 368 K CA 0.898 57.195 56.287 0.017 0.000 1.263 368 K CB -1.246 31.311 32.500 0.093 0.000 1.075 368 K HN 0.786 nan 8.250 nan 0.000 0.261 369 N N 3.313 122.036 118.700 0.038 0.000 2.642 369 N HA -0.253 4.487 4.740 -0.000 0.000 0.269 369 N C -0.282 175.289 175.510 0.102 0.000 1.073 369 N CA 0.975 54.058 53.050 0.055 0.000 0.748 369 N CB -0.644 37.862 38.487 0.032 0.000 0.894 369 N HN 0.798 nan 8.380 nan 0.000 0.548 370 K N -0.910 119.572 120.400 0.136 0.000 7.118 370 K HA -0.339 3.981 4.320 -0.000 0.000 0.461 370 K C 0.111 176.845 176.600 0.223 0.000 0.407 370 K CA 2.411 58.794 56.287 0.160 0.000 1.885 370 K CB -0.724 31.834 32.500 0.097 0.000 0.873 370 K HN 0.692 nan 8.250 nan 0.000 0.809 371 R N 1.190 121.789 120.500 0.165 0.000 2.494 371 R HA -0.059 4.281 4.340 -0.000 0.000 0.291 371 R C 0.124 176.505 176.300 0.136 0.000 0.953 371 R CA 0.478 56.652 56.100 0.123 0.000 1.098 371 R CB 0.155 30.499 30.300 0.074 0.000 0.911 371 R HN 0.324 nan 8.270 nan 0.000 0.407 372 C N 6.223 125.536 119.300 0.022 0.000 2.555 372 C HA 0.195 4.655 4.460 -0.000 0.000 0.385 372 C C 1.589 176.416 174.990 -0.271 0.000 1.296 372 C CA -0.487 58.331 59.018 -0.333 0.000 1.757 372 C CB -1.020 26.292 27.740 -0.712 0.000 2.445 372 C HN 0.992 nan 8.230 nan 0.000 0.571 373 M N 3.512 122.955 119.600 -0.261 0.000 2.421 373 M HA 0.446 4.926 4.480 -0.000 0.000 0.258 373 M C 0.107 176.296 176.300 -0.185 0.000 1.122 373 M CA 0.409 55.616 55.300 -0.156 0.000 1.078 373 M CB 0.154 32.712 32.600 -0.068 0.000 1.380 373 M HN 0.426 nan 8.290 nan 0.000 0.499 374 K N 0.338 120.586 120.400 -0.254 0.000 2.557 374 K HA 0.504 4.824 4.320 -0.000 0.000 0.261 374 K C -1.721 174.750 176.600 -0.216 0.000 0.932 374 K CA -0.178 55.984 56.287 -0.208 0.000 0.829 374 K CB 2.390 34.771 32.500 -0.198 0.000 1.358 374 K HN 0.055 nan 8.250 nan 0.000 0.430 375 T N 3.844 118.309 114.554 -0.149 0.000 2.890 375 T HA 0.427 4.776 4.350 -0.000 0.000 0.295 375 T C -1.141 173.496 174.700 -0.106 0.000 0.993 375 T CA -0.565 61.474 62.100 -0.101 0.000 0.979 375 T CB 0.412 69.270 68.868 -0.017 0.000 0.967 375 T HN 0.378 nan 8.240 nan 0.000 0.441 376 L N 4.167 125.293 121.223 -0.163 0.000 2.265 376 L HA 0.426 4.765 4.340 -0.000 0.000 0.289 376 L C -0.066 176.706 176.870 -0.163 0.000 1.033 376 L CA -0.827 53.895 54.840 -0.197 0.000 0.814 376 L CB 0.780 42.596 42.059 -0.405 0.000 1.203 376 L HN 0.650 nan 8.230 nan 0.000 0.423 377 N N 3.095 121.753 118.700 -0.070 0.000 2.400 377 N HA 0.171 4.910 4.740 -0.000 0.000 0.267 377 N C 0.682 176.188 175.510 -0.006 0.000 1.208 377 N CA -0.048 52.987 53.050 -0.024 0.000 0.951 377 N CB 1.492 39.987 38.487 0.015 0.000 1.227 377 N HN 0.693 nan 8.380 nan 0.000 0.488 378 A N 2.934 125.720 122.820 -0.057 0.000 1.843 378 A HA 0.022 4.342 4.320 -0.000 0.000 0.213 378 A C 0.640 178.193 177.584 -0.052 0.000 1.239 378 A CA 0.919 52.925 52.037 -0.052 0.000 0.606 378 A CB -0.026 18.861 19.000 -0.188 0.000 0.903 378 A HN 0.567 nan 8.150 nan 0.000 0.455 379 H N -1.464 117.690 119.070 0.140 0.000 2.754 379 H HA 0.348 4.903 4.556 -0.000 0.000 0.352 379 H C 0.498 175.880 175.328 0.089 0.000 1.213 379 H CA -0.326 55.795 56.048 0.121 0.000 1.244 379 H CB 1.214 31.041 29.762 0.108 0.000 1.843 379 H HN 0.449 nan 8.280 nan 0.000 0.587 380 E N 0.053 120.398 120.200 0.241 0.000 2.030 380 E HA -0.076 4.274 4.350 -0.000 0.000 0.189 380 E C 0.368 177.050 176.600 0.136 0.000 0.974 380 E CA 0.615 57.096 56.400 0.135 0.000 0.807 380 E CB 0.289 30.044 29.700 0.090 0.000 0.771 380 E HN 0.342 nan 8.360 nan 0.000 0.451 381 H N 0.075 119.149 119.070 0.007 0.000 2.530 381 H HA 0.176 4.732 4.556 -0.000 0.000 0.342 381 H C -0.139 175.172 175.328 -0.028 0.000 1.312 381 H CA -1.527 54.467 56.048 -0.091 0.000 1.376 381 H CB 0.255 29.881 29.762 -0.226 0.000 1.692 381 H HN -0.221 nan 8.280 nan 0.000 0.622 382 F N -0.461 119.653 119.950 0.273 0.000 2.633 382 F HA 0.155 4.682 4.527 -0.000 0.000 0.338 382 F C 0.631 176.387 175.800 -0.073 0.000 1.206 382 F CA -0.474 57.543 58.000 0.027 0.000 1.378 382 F CB -0.587 38.388 39.000 -0.042 0.000 1.116 382 F HN -0.013 nan 8.300 nan 0.000 0.615 383 V N 1.227 121.252 119.914 0.184 0.000 2.350 383 V HA 0.186 4.306 4.120 -0.000 0.000 0.276 383 V C 0.438 176.558 176.094 0.044 0.000 1.028 383 V CA -0.337 62.000 62.300 0.062 0.000 0.860 383 V CB 1.140 33.039 31.823 0.126 0.000 0.990 383 V HN 0.970 nan 8.190 nan 0.000 0.453 384 T N 1.933 116.479 114.554 -0.014 0.000 3.081 384 T HA 0.182 4.532 4.350 -0.000 0.000 0.250 384 T C 0.440 175.130 174.700 -0.018 0.000 1.100 384 T CA 0.675 62.771 62.100 -0.007 0.000 1.038 384 T CB -0.048 68.790 68.868 -0.049 0.000 0.962 384 T HN 0.853 nan 8.240 nan 0.000 0.516 385 S N 0.649 116.338 115.700 -0.018 0.000 2.718 385 S HA 0.512 4.982 4.470 -0.000 0.000 0.271 385 S C -1.819 172.775 174.600 -0.010 0.000 0.999 385 S CA -1.496 56.693 58.200 -0.019 0.000 0.899 385 S CB 0.859 64.041 63.200 -0.030 0.000 1.148 385 S HN 0.540 nan 8.310 nan 0.000 0.463 386 L N -1.418 119.801 121.223 -0.007 0.000 2.568 386 L HA 1.016 5.356 4.340 -0.000 0.000 0.257 386 L C -2.208 174.664 176.870 0.002 0.000 1.024 386 L CA -0.717 54.124 54.840 0.001 0.000 0.854 386 L CB 2.098 44.167 42.059 0.016 0.000 1.460 386 L HN 0.788 nan 8.230 nan 0.000 0.409 387 D N 0.452 120.842 120.400 -0.017 0.000 2.990 387 D HA 0.495 5.135 4.640 -0.000 0.000 0.227 387 D C -1.937 174.471 176.300 0.178 0.000 1.249 387 D CA -0.016 53.992 54.000 0.013 0.000 0.891 387 D CB 2.395 43.085 40.800 -0.183 0.000 1.647 387 D HN 0.468 nan 8.370 nan 0.000 0.530 388 F N 2.986 123.055 119.950 0.197 0.000 2.399 388 F HA 0.328 4.855 4.527 -0.000 0.000 0.334 388 F C 0.360 176.501 175.800 0.568 0.000 1.097 388 F CA -0.466 57.749 58.000 0.358 0.000 1.076 388 F CB 1.104 40.241 39.000 0.229 0.000 1.162 388 F HN 0.327 nan 8.300 nan 0.000 0.495 389 H N 4.831 124.043 119.070 0.236 0.000 2.562 389 H HA 0.178 4.734 4.556 -0.000 0.000 0.352 389 H C 0.631 175.997 175.328 0.064 0.000 1.125 389 H CA 0.046 56.125 56.048 0.051 0.000 1.379 389 H CB 1.449 30.933 29.762 -0.463 0.000 1.464 389 H HN 0.702 nan 8.280 nan 0.000 0.563 390 K N 1.710 121.982 120.400 -0.214 0.000 2.217 390 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 390 K C 1.054 177.655 176.600 0.001 0.000 1.051 390 K CA 1.363 57.617 56.287 -0.056 0.000 0.952 390 K CB 0.473 32.910 32.500 -0.105 0.000 0.736 390 K HN 0.557 nan 8.250 nan 0.000 0.453 391 T N -0.151 114.507 114.554 0.174 0.000 3.114 391 T HA 0.198 4.547 4.350 -0.000 0.000 0.240 391 T C 0.447 175.414 174.700 0.445 0.000 0.983 391 T CA 0.030 62.283 62.100 0.255 0.000 1.151 391 T CB 0.337 69.360 68.868 0.258 0.000 0.974 391 T HN 0.126 nan 8.240 nan 0.000 0.442 392 A N 2.126 125.292 122.820 0.576 0.000 2.279 392 A HA 0.601 4.921 4.320 -0.000 0.000 0.303 392 A C -2.325 175.135 177.584 -0.207 0.000 1.108 392 A CA -1.666 50.427 52.037 0.094 0.000 0.830 392 A CB 0.321 19.099 19.000 -0.370 0.000 1.106 392 A HN 0.090 nan 8.150 nan 0.000 0.493 393 P HA 0.121 nan 4.420 nan 0.000 0.269 393 P C -1.251 175.254 177.300 -1.326 0.000 1.601 393 P CA 0.873 62.837 63.100 -1.893 0.000 0.831 393 P CB -0.686 30.241 31.700 -1.288 0.000 1.688 394 Y N -1.104 118.825 120.300 -0.618 0.000 2.425 394 Y HA 0.483 5.033 4.550 -0.000 0.000 0.344 394 Y C 0.236 176.124 175.900 -0.019 0.000 0.969 394 Y CA -1.599 56.358 58.100 -0.238 0.000 1.052 394 Y CB 2.262 40.583 38.460 -0.233 0.000 1.215 394 Y HN -0.359 nan 8.280 nan 0.000 0.451 395 V N 3.218 123.361 119.914 0.382 0.000 2.656 395 V HA 0.685 4.805 4.120 -0.000 0.000 0.307 395 V C -0.490 175.811 176.094 0.345 0.000 1.051 395 V CA -1.019 61.523 62.300 0.403 0.000 0.893 395 V CB 1.300 33.378 31.823 0.425 0.000 0.999 395 V HN 0.556 nan 8.190 nan 0.000 0.426 396 V N 0.977 120.936 119.914 0.076 0.000 2.919 396 V HA 0.896 5.016 4.120 -0.000 0.000 0.316 396 V C -0.101 176.042 176.094 0.082 0.000 1.077 396 V CA -0.480 61.852 62.300 0.055 0.000 0.977 396 V CB 1.828 33.522 31.823 -0.216 0.000 1.039 396 V HN 0.906 nan 8.190 nan 0.000 0.441 397 T N 1.316 115.979 114.554 0.181 0.000 3.032 397 T HA 0.754 5.104 4.350 -0.000 0.000 0.312 397 T C -0.256 174.574 174.700 0.217 0.000 1.078 397 T CA 0.039 62.285 62.100 0.244 0.000 1.028 397 T CB 1.525 70.688 68.868 0.493 0.000 1.091 397 T HN 1.421 nan 8.240 nan 0.000 0.457 398 G N 1.743 110.580 108.800 0.061 0.000 2.620 398 G HA2 0.713 4.673 3.960 -0.000 0.000 0.301 398 G HA3 0.713 4.673 3.960 -0.000 0.000 0.301 398 G C -0.764 173.986 174.900 -0.250 0.000 1.347 398 G CA -0.562 44.478 45.100 -0.099 0.000 0.971 398 G HN 0.866 nan 8.290 nan 0.000 0.488 399 S N -0.573 114.885 115.700 -0.402 0.000 3.132 399 S HA 0.555 5.025 4.470 -0.000 0.000 0.322 399 S C 0.341 174.754 174.600 -0.311 0.000 1.124 399 S CA -0.411 57.538 58.200 -0.418 0.000 0.906 399 S CB 1.263 64.001 63.200 -0.771 0.000 1.349 399 S HN 0.519 nan 8.310 nan 0.000 0.686 400 V N 2.021 121.732 119.914 -0.338 0.000 3.644 400 V HA 0.073 4.193 4.120 -0.000 0.000 0.267 400 V C 0.769 176.721 176.094 -0.237 0.000 1.277 400 V CA 0.896 62.968 62.300 -0.381 0.000 1.096 400 V CB -0.522 30.824 31.823 -0.795 0.000 0.828 400 V HN 0.905 nan 8.190 nan 0.000 0.446 401 D N 0.402 120.707 120.400 -0.158 0.000 2.324 401 D HA -0.078 4.562 4.640 -0.000 0.000 0.235 401 D C 0.820 177.097 176.300 -0.039 0.000 1.095 401 D CA 0.073 54.048 54.000 -0.041 0.000 0.871 401 D CB -0.172 40.646 40.800 0.030 0.000 0.906 401 D HN 0.596 nan 8.370 nan 0.000 0.522 402 Q N -0.991 118.759 119.800 -0.084 0.000 2.465 402 Q HA -0.143 4.196 4.340 -0.000 0.000 0.248 402 Q C -0.500 175.495 176.000 -0.008 0.000 0.819 402 Q CA 1.224 57.007 55.803 -0.034 0.000 1.219 402 Q CB -2.889 25.869 28.738 0.034 0.000 1.472 402 Q HN 0.556 nan 8.270 nan 0.000 0.630 403 T N -2.189 112.328 114.554 -0.061 0.000 2.885 403 T HA 0.718 5.068 4.350 -0.000 0.000 0.285 403 T C 0.023 174.676 174.700 -0.078 0.000 1.019 403 T CA -0.801 61.272 62.100 -0.046 0.000 1.010 403 T CB 2.669 71.562 68.868 0.042 0.000 1.022 403 T HN 0.073 nan 8.240 nan 0.000 0.466 404 V N 2.443 122.259 119.914 -0.164 0.000 2.384 404 V HA 0.481 4.601 4.120 -0.000 0.000 0.287 404 V C -0.028 175.983 176.094 -0.139 0.000 1.020 404 V CA -0.838 61.365 62.300 -0.160 0.000 0.850 404 V CB 1.277 32.894 31.823 -0.343 0.000 0.987 404 V HN 0.821 nan 8.190 nan 0.000 0.436 405 K N 3.175 123.609 120.400 0.055 0.000 2.207 405 K HA 0.774 5.094 4.320 -0.000 0.000 0.255 405 K C -1.216 175.314 176.600 -0.115 0.000 0.941 405 K CA -0.749 55.486 56.287 -0.086 0.000 0.825 405 K CB 2.534 34.985 32.500 -0.081 0.000 1.119 405 K HN 0.465 nan 8.250 nan 0.000 0.430 406 V N 2.203 121.928 119.914 -0.315 0.000 2.459 406 V HA 0.409 4.529 4.120 -0.000 0.000 0.295 406 V C -1.089 174.750 176.094 -0.425 0.000 1.029 406 V CA -0.965 61.230 62.300 -0.175 0.000 0.874 406 V CB 0.630 32.432 31.823 -0.036 0.000 0.985 406 V HN 0.673 nan 8.190 nan 0.000 0.438 407 W N 1.963 123.300 121.300 0.062 0.000 2.666 407 W HA 0.693 5.353 4.660 -0.000 0.000 0.334 407 W C 0.280 176.897 176.519 0.163 0.000 1.051 407 W CA -0.562 56.824 57.345 0.070 0.000 1.224 407 W CB 1.149 30.641 29.460 0.053 0.000 1.405 407 W HN 0.514 nan 8.180 nan 0.000 0.513 408 E N 0.000 120.375 120.200 0.291 0.000 2.725 408 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 408 E CA 0.000 56.533 56.400 0.222 0.000 0.976 408 E CB 0.000 29.841 29.700 0.235 0.000 0.812 408 E HN 0.000 nan 8.360 nan 0.000 0.440