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_C 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 0.000 176.420 176.600 -0.300 0.000 0.988 92 K CA 0.000 56.145 56.287 -0.237 0.000 0.838 92 K CB 0.000 32.325 32.500 -0.293 0.000 1.064 93 E N 0.128 120.238 120.200 -0.151 0.000 2.461 93 E HA 0.497 4.847 4.350 -0.000 0.000 0.263 93 E C -0.236 176.423 176.600 0.097 0.000 1.143 93 E CA 0.520 56.905 56.400 -0.024 0.000 0.994 93 E CB 0.362 30.098 29.700 0.059 0.000 0.973 93 E HN 0.738 nan 8.360 nan 0.000 0.457 94 W N -0.484 120.961 121.300 0.241 0.000 3.033 94 W HA 0.556 5.216 4.660 -0.000 0.000 0.336 94 W C -0.564 176.154 176.519 0.332 0.000 1.173 94 W CA -1.272 56.278 57.345 0.341 0.000 1.185 94 W CB 1.425 31.222 29.460 0.563 0.000 1.425 94 W HN 0.608 nan 8.180 nan 0.000 0.536 95 I N 5.699 126.541 120.570 0.454 0.000 2.297 95 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 95 I C -1.389 174.760 176.117 0.052 0.000 1.033 95 I CA -1.815 59.588 61.300 0.172 0.000 1.253 95 I CB 1.522 39.582 38.000 0.100 0.000 1.396 95 I HN 0.121 nan 8.210 nan 0.000 0.476 96 P HA 0.122 nan 4.420 nan 0.000 0.261 96 P C 0.136 177.436 177.300 -0.001 0.000 1.268 96 P CA 0.186 63.333 63.100 0.079 0.000 0.833 96 P CB 0.216 31.988 31.700 0.119 0.000 1.231 97 R N -1.404 119.104 120.500 0.013 0.000 1.787 97 R HA 0.432 4.772 4.340 -0.000 0.000 0.132 97 R C -1.417 174.953 176.300 0.118 0.000 2.093 97 R CA -0.464 55.646 56.100 0.017 0.000 1.747 97 R CB -2.053 28.249 30.300 0.002 0.000 1.388 97 R HN -0.235 nan 8.270 nan 0.000 0.484 98 P HA -0.202 nan 4.420 nan 0.000 0.299 98 P C -2.433 174.984 177.300 0.195 0.000 1.965 98 P CA 0.679 63.855 63.100 0.127 0.000 1.761 98 P CB -0.759 31.007 31.700 0.109 0.000 0.248 99 P HA 0.216 nan 4.420 nan 0.000 0.296 99 P C -0.971 176.355 177.300 0.043 0.000 1.306 99 P CA -0.487 62.706 63.100 0.156 0.000 0.818 99 P CB 0.492 32.225 31.700 0.055 0.000 0.969 100 E N 1.793 121.887 120.200 -0.176 0.000 2.900 100 E HA -0.120 4.230 4.350 -0.000 0.000 0.259 100 E C 0.194 176.571 176.600 -0.372 0.000 0.918 100 E CA 0.607 56.566 56.400 -0.734 0.000 0.960 100 E CB 0.022 28.939 29.700 -1.304 0.000 0.908 100 E HN 0.353 nan 8.360 nan 0.000 0.511 101 K N 1.702 121.943 120.400 -0.266 0.000 2.399 101 K HA 0.173 4.493 4.320 -0.000 0.000 0.204 101 K C -1.170 175.335 176.600 -0.159 0.000 1.023 101 K CA -0.114 56.089 56.287 -0.140 0.000 1.127 101 K CB 0.361 32.859 32.500 -0.003 0.000 0.856 101 K HN 0.517 nan 8.250 nan 0.000 0.514 102 Y N -0.613 119.493 120.300 -0.323 0.000 2.314 102 Y HA 0.335 4.885 4.550 -0.000 0.000 0.317 102 Y C -1.262 174.414 175.900 -0.374 0.000 1.234 102 Y CA -1.184 56.739 58.100 -0.295 0.000 1.111 102 Y CB 1.756 40.056 38.460 -0.267 0.000 1.283 102 Y HN -0.130 nan 8.280 nan 0.000 0.418 103 A N 5.025 127.726 122.820 -0.197 0.000 2.285 103 A HA 0.773 5.093 4.320 -0.000 0.000 0.310 103 A C -1.343 176.110 177.584 -0.219 0.000 1.266 103 A CA -0.607 51.295 52.037 -0.224 0.000 0.832 103 A CB 0.212 19.089 19.000 -0.206 0.000 1.163 103 A HN 0.700 nan 8.150 nan 0.000 0.499 104 L N 3.264 124.289 121.223 -0.330 0.000 2.268 104 L HA 0.412 4.752 4.340 -0.000 0.000 0.289 104 L C 0.843 177.479 176.870 -0.391 0.000 1.064 104 L CA -0.282 54.250 54.840 -0.513 0.000 0.824 104 L CB 1.063 42.464 42.059 -1.096 0.000 1.202 104 L HN 0.729 nan 8.230 nan 0.000 0.433 105 S N 1.566 117.168 115.700 -0.162 0.000 2.617 105 S HA 0.872 5.342 4.470 -0.000 0.000 0.283 105 S C 0.590 175.356 174.600 0.277 0.000 1.189 105 S CA 0.275 58.495 58.200 0.035 0.000 1.036 105 S CB 2.026 65.267 63.200 0.068 0.000 1.014 105 S HN 0.838 nan 8.310 nan 0.000 0.522 106 G N 1.092 110.099 108.800 0.345 0.000 3.859 106 G HA2 0.045 4.005 3.960 -0.000 0.000 0.198 106 G HA3 0.045 4.005 3.960 -0.000 0.000 0.198 106 G C 0.057 175.113 174.900 0.260 0.000 0.972 106 G CA -0.507 44.873 45.100 0.466 0.000 0.882 106 G HN 0.764 nan 8.290 nan 0.000 0.364 107 H N 0.634 119.859 119.070 0.258 0.000 2.822 107 H HA 0.303 4.859 4.556 -0.000 0.000 0.373 107 H C 0.649 176.030 175.328 0.088 0.000 1.223 107 H CA 0.495 56.634 56.048 0.151 0.000 1.436 107 H CB 0.917 30.752 29.762 0.122 0.000 1.439 107 H HN 0.118 nan 8.280 nan 0.000 0.618 108 R N 0.208 120.825 120.500 0.195 0.000 2.509 108 R HA 0.215 4.555 4.340 -0.000 0.000 0.300 108 R C -0.326 176.022 176.300 0.081 0.000 0.985 108 R CA 0.019 56.183 56.100 0.106 0.000 1.092 108 R CB 0.695 31.037 30.300 0.070 0.000 1.237 108 R HN 0.320 nan 8.270 nan 0.000 0.546 109 S N -0.345 115.410 115.700 0.091 0.000 2.597 109 S HA 0.263 4.733 4.470 -0.000 0.000 0.274 109 S C -2.833 171.754 174.600 -0.021 0.000 1.132 109 S CA -1.134 57.083 58.200 0.029 0.000 0.835 109 S CB 1.416 64.640 63.200 0.040 0.000 1.092 109 S HN -0.187 nan 8.310 nan 0.000 0.457 110 P HA -0.030 nan 4.420 nan 0.000 0.266 110 P C -0.889 176.320 177.300 -0.150 0.000 1.162 110 P CA 0.159 63.189 63.100 -0.117 0.000 0.758 110 P CB 0.186 31.830 31.700 -0.094 0.000 0.774 111 V N 3.462 123.258 119.914 -0.196 0.000 2.686 111 V HA 0.164 4.283 4.120 -0.000 0.000 0.295 111 V C 1.313 177.317 176.094 -0.150 0.000 1.057 111 V CA 0.466 62.611 62.300 -0.258 0.000 1.012 111 V CB 1.164 32.822 31.823 -0.274 0.000 1.006 111 V HN 0.617 nan 8.190 nan 0.000 0.477 112 T N 2.780 117.259 114.554 -0.126 0.000 3.026 112 T HA 0.260 4.610 4.350 -0.000 0.000 0.245 112 T C 0.518 175.194 174.700 -0.040 0.000 1.004 112 T CA 0.109 62.172 62.100 -0.062 0.000 1.069 112 T CB 0.214 69.054 68.868 -0.048 0.000 1.005 112 T HN 0.417 nan 8.240 nan 0.000 0.472 113 R N 0.484 120.959 120.500 -0.042 0.000 2.643 113 R HA 0.661 5.001 4.340 -0.000 0.000 0.269 113 R C -2.186 174.109 176.300 -0.009 0.000 1.037 113 R CA -0.421 55.671 56.100 -0.013 0.000 0.894 113 R CB 1.774 32.075 30.300 0.003 0.000 1.238 113 R HN -0.023 nan 8.270 nan 0.000 0.459 114 V N 4.104 124.019 119.914 0.003 0.000 2.735 114 V HA 0.664 4.784 4.120 -0.000 0.000 0.310 114 V C -0.343 175.755 176.094 0.007 0.000 1.061 114 V CA -0.731 61.564 62.300 -0.008 0.000 0.913 114 V CB 2.056 33.849 31.823 -0.049 0.000 1.005 114 V HN 0.669 nan 8.190 nan 0.000 0.428 115 I N 2.516 123.097 120.570 0.018 0.000 2.752 115 I HA 0.474 4.644 4.170 -0.000 0.000 0.295 115 I C -1.485 174.732 176.117 0.166 0.000 1.219 115 I CA -0.394 60.980 61.300 0.124 0.000 1.030 115 I CB 2.767 40.885 38.000 0.197 0.000 1.259 115 I HN 0.493 nan 8.210 nan 0.000 0.423 116 F N 4.422 124.544 119.950 0.286 0.000 2.399 116 F HA 0.348 4.875 4.527 -0.000 0.000 0.334 116 F C 0.591 176.534 175.800 0.238 0.000 1.097 116 F CA -0.391 57.775 58.000 0.277 0.000 1.076 116 F CB 1.009 40.162 39.000 0.255 0.000 1.162 116 F HN 0.406 nan 8.300 nan 0.000 0.495 117 H N 4.701 123.920 119.070 0.250 0.000 2.582 117 H HA 0.158 4.714 4.556 -0.000 0.000 0.345 117 H C -1.890 173.358 175.328 -0.133 0.000 1.104 117 H CA -1.675 54.153 56.048 -0.365 0.000 1.390 117 H CB 1.914 31.441 29.762 -0.391 0.000 1.461 117 H HN 0.351 nan 8.280 nan 0.000 0.551 118 P HA -0.070 nan 4.420 nan 0.000 0.226 118 P C 0.739 177.827 177.300 -0.354 0.000 1.153 118 P CA 0.549 63.366 63.100 -0.472 0.000 0.777 118 P CB 0.629 31.994 31.700 -0.558 0.000 0.794 119 V N -3.405 116.251 119.914 -0.431 0.000 3.102 119 V HA 0.187 4.307 4.120 -0.000 0.000 0.225 119 V C 0.771 176.882 176.094 0.028 0.000 1.301 119 V CA 0.111 62.326 62.300 -0.142 0.000 1.308 119 V CB -0.526 31.212 31.823 -0.141 0.000 1.129 119 V HN -0.173 nan 8.190 nan 0.000 0.502 120 F N 2.034 122.204 119.950 0.367 0.000 2.406 120 F HA 0.217 4.744 4.527 -0.000 0.000 0.327 120 F C 1.567 177.430 175.800 0.106 0.000 1.153 120 F CA 0.443 58.568 58.000 0.209 0.000 1.218 120 F CB 0.801 39.852 39.000 0.086 0.000 1.215 120 F HN 0.062 nan 8.300 nan 0.000 0.570 121 S N 0.671 116.443 115.700 0.119 0.000 3.033 121 S HA 0.332 4.802 4.470 -0.000 0.000 0.258 121 S C -0.265 173.905 174.600 -0.717 0.000 1.207 121 S CA -0.379 57.650 58.200 -0.285 0.000 1.248 121 S CB -1.003 62.059 63.200 -0.229 0.000 0.932 121 S HN 0.308 nan 8.310 nan 0.000 0.472 122 V N 2.075 121.839 119.914 -0.251 0.000 2.962 122 V HA 0.698 4.818 4.120 -0.000 0.000 0.313 122 V C -0.421 175.815 176.094 0.236 0.000 1.099 122 V CA -0.904 61.332 62.300 -0.106 0.000 0.971 122 V CB 2.226 34.051 31.823 0.002 0.000 1.028 122 V HN 0.735 nan 8.190 nan 0.000 0.430 123 M N 3.971 123.742 119.600 0.285 0.000 2.501 123 M HA 0.764 5.243 4.480 -0.000 0.000 0.293 123 M C -2.316 174.192 176.300 0.346 0.000 1.192 123 M CA -0.404 55.109 55.300 0.355 0.000 0.886 123 M CB 2.158 34.920 32.600 0.271 0.000 1.710 123 M HN 0.396 nan 8.290 nan 0.000 0.457 124 V N 2.439 122.544 119.914 0.319 0.000 2.715 124 V HA 0.788 4.908 4.120 -0.000 0.000 0.310 124 V C -0.279 175.950 176.094 0.224 0.000 1.054 124 V CA -0.553 61.910 62.300 0.273 0.000 0.928 124 V CB 1.847 33.802 31.823 0.219 0.000 1.007 124 V HN 0.969 nan 8.190 nan 0.000 0.437 125 S N 2.130 117.989 115.700 0.265 0.000 2.541 125 S HA 0.933 5.403 4.470 -0.000 0.000 0.280 125 S C -0.665 174.038 174.600 0.172 0.000 1.112 125 S CA -0.201 58.139 58.200 0.233 0.000 0.925 125 S CB 2.051 65.518 63.200 0.446 0.000 1.067 125 S HN 1.492 nan 8.310 nan 0.000 0.479 126 A N 1.704 124.545 122.820 0.035 0.000 2.354 126 A HA 0.986 5.306 4.320 -0.000 0.000 0.321 126 A C 0.086 177.605 177.584 -0.109 0.000 1.125 126 A CA -0.354 51.689 52.037 0.010 0.000 0.799 126 A CB 1.521 20.507 19.000 -0.023 0.000 1.293 126 A HN 2.056 nan 8.150 nan 0.000 0.452 127 S N -0.427 115.245 115.700 -0.048 0.000 2.688 127 S HA 0.422 4.892 4.470 -0.000 0.000 0.275 127 S C -0.342 174.256 174.600 -0.004 0.000 1.175 127 S CA -0.481 57.657 58.200 -0.103 0.000 0.818 127 S CB 0.762 63.841 63.200 -0.202 0.000 1.157 127 S HN 0.593 nan 8.310 nan 0.000 0.482 128 E N 0.355 120.554 120.200 -0.001 0.000 2.382 128 E HA 0.024 4.374 4.350 -0.000 0.000 0.190 128 E C -0.087 176.546 176.600 0.055 0.000 1.125 128 E CA 0.025 56.440 56.400 0.024 0.000 0.929 128 E CB -0.176 29.534 29.700 0.016 0.000 1.053 128 E HN 0.474 nan 8.360 nan 0.000 0.475 129 D N 1.395 121.850 120.400 0.092 0.000 2.123 129 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 129 D C 0.463 176.819 176.300 0.093 0.000 0.976 129 D CA 0.576 54.651 54.000 0.124 0.000 0.831 129 D CB 0.228 41.160 40.800 0.220 0.000 0.974 129 D HN 0.132 nan 8.370 nan 0.000 0.469 130 A N 0.509 123.387 122.820 0.095 0.000 2.478 130 A HA 0.552 4.872 4.320 -0.000 0.000 0.327 130 A C -0.397 177.262 177.584 0.125 0.000 1.431 130 A CA -0.275 51.823 52.037 0.101 0.000 1.014 130 A CB 0.213 19.271 19.000 0.098 0.000 1.143 130 A HN 0.047 nan 8.150 nan 0.000 0.532 131 T N 1.537 116.163 114.554 0.120 0.000 2.916 131 T HA 0.574 4.924 4.350 -0.000 0.000 0.305 131 T C -0.393 174.350 174.700 0.071 0.000 1.119 131 T CA -0.376 61.769 62.100 0.076 0.000 1.008 131 T CB 1.365 70.257 68.868 0.040 0.000 1.129 131 T HN 0.390 nan 8.240 nan 0.000 0.480 132 I N 2.387 122.909 120.570 -0.080 0.000 2.336 132 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 132 I C 0.160 176.163 176.117 -0.189 0.000 0.991 132 I CA -0.705 60.516 61.300 -0.132 0.000 1.227 132 I CB 1.113 38.892 38.000 -0.368 0.000 1.366 132 I HN 0.393 nan 8.210 nan 0.000 0.466 133 K N 5.372 125.720 120.400 -0.087 0.000 2.267 133 K HA 0.745 5.065 4.320 -0.000 0.000 0.246 133 K C -1.311 175.068 176.600 -0.369 0.000 0.954 133 K CA -0.911 55.187 56.287 -0.316 0.000 0.824 133 K CB 2.965 35.197 32.500 -0.446 0.000 1.167 133 K HN 0.220 nan 8.250 nan 0.000 0.431 134 V N 2.099 121.627 119.914 -0.642 0.000 2.407 134 V HA 0.365 4.485 4.120 -0.000 0.000 0.291 134 V C -1.458 174.214 176.094 -0.704 0.000 1.018 134 V CA -0.862 61.163 62.300 -0.458 0.000 0.842 134 V CB 0.536 32.216 31.823 -0.238 0.000 0.996 134 V HN 0.660 nan 8.190 nan 0.000 0.426 135 W N 1.435 122.723 121.300 -0.020 0.000 2.606 135 W HA 0.547 5.207 4.660 -0.000 0.000 0.332 135 W C 0.290 176.750 176.519 -0.098 0.000 1.052 135 W CA -1.265 56.033 57.345 -0.079 0.000 1.223 135 W CB 0.201 29.602 29.460 -0.097 0.000 1.383 135 W HN 0.533 nan 8.180 nan 0.000 0.524 136 D N 1.862 122.260 120.400 -0.004 0.000 6.372 136 D HA -0.277 4.363 4.640 -0.000 0.000 0.176 136 D C 0.763 176.940 176.300 -0.204 0.000 1.233 136 D CA 0.943 54.864 54.000 -0.132 0.000 0.829 136 D CB -0.414 40.316 40.800 -0.116 0.000 1.370 136 D HN 0.465 nan 8.370 nan 0.000 0.761 137 Y N 0.045 120.227 120.300 -0.197 0.000 2.457 137 Y HA 0.148 4.698 4.550 -0.000 0.000 0.292 137 Y C 1.967 177.412 175.900 -0.759 0.000 1.125 137 Y CA 0.545 58.364 58.100 -0.468 0.000 1.254 137 Y CB -0.520 37.712 38.460 -0.379 0.000 1.012 137 Y HN 0.228 nan 8.280 nan 0.000 0.555 138 E N 0.286 120.253 120.200 -0.387 0.000 2.150 138 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 138 E C 1.167 177.588 176.600 -0.298 0.000 0.985 138 E CA 1.975 58.216 56.400 -0.264 0.000 0.814 138 E CB 0.133 29.765 29.700 -0.114 0.000 0.752 138 E HN 0.589 nan 8.360 nan 0.000 0.466 139 T N -2.147 112.221 114.554 -0.310 0.000 3.057 139 T HA 0.259 4.609 4.350 -0.000 0.000 0.254 139 T C 0.334 175.070 174.700 0.060 0.000 0.965 139 T CA 0.189 62.269 62.100 -0.033 0.000 0.978 139 T CB 1.235 70.101 68.868 -0.004 0.000 1.169 139 T HN 0.249 nan 8.240 nan 0.000 0.489 140 G N 2.769 111.475 108.800 -0.156 0.000 3.038 140 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.241 140 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.241 140 G C -1.297 173.616 174.900 0.022 0.000 0.968 140 G CA -0.469 44.620 45.100 -0.020 0.000 0.949 140 G HN 0.365 nan 8.290 nan 0.000 0.394 141 D N 1.295 121.729 120.400 0.057 0.000 2.977 141 D HA 0.264 4.904 4.640 -0.000 0.000 0.220 141 D C 0.945 177.244 176.300 -0.002 0.000 1.267 141 D CA -0.685 53.309 54.000 -0.011 0.000 0.884 141 D CB 0.777 41.582 40.800 0.007 0.000 1.667 141 D HN 0.134 nan 8.370 nan 0.000 0.536 142 F N 1.335 121.302 119.950 0.028 0.000 2.706 142 F HA -0.080 4.447 4.527 -0.000 0.000 0.295 142 F C 2.030 177.588 175.800 -0.403 0.000 1.228 142 F CA 0.302 58.110 58.000 -0.320 0.000 1.474 142 F CB -0.509 38.351 39.000 -0.233 0.000 1.120 142 F HN 0.350 nan 8.300 nan 0.000 0.605 143 E N 0.590 120.721 120.200 -0.115 0.000 2.950 143 E HA -0.346 4.004 4.350 -0.000 0.000 0.208 143 E C 0.864 177.357 176.600 -0.179 0.000 0.906 143 E CA 2.216 58.528 56.400 -0.147 0.000 1.607 143 E CB -0.317 29.273 29.700 -0.183 0.000 1.582 143 E HN 0.451 nan 8.360 nan 0.000 0.440 144 R N -1.053 119.279 120.500 -0.280 0.000 2.799 144 R HA 0.474 4.814 4.340 -0.000 0.000 0.270 144 R C -0.968 175.130 176.300 -0.337 0.000 1.010 144 R CA -0.409 55.531 56.100 -0.266 0.000 0.916 144 R CB 2.275 32.392 30.300 -0.305 0.000 1.228 144 R HN 0.023 nan 8.270 nan 0.000 0.469 145 T N 1.686 116.086 114.554 -0.258 0.000 2.863 145 T HA 0.477 4.827 4.350 -0.000 0.000 0.285 145 T C -0.479 174.033 174.700 -0.312 0.000 1.009 145 T CA -0.679 61.257 62.100 -0.274 0.000 0.989 145 T CB 1.239 70.002 68.868 -0.176 0.000 1.004 145 T HN 0.183 nan 8.240 nan 0.000 0.455 146 L N 3.261 124.222 121.223 -0.437 0.000 2.294 146 L HA 0.509 4.849 4.340 -0.000 0.000 0.283 146 L C 0.056 176.777 176.870 -0.248 0.000 1.015 146 L CA -0.674 53.769 54.840 -0.662 0.000 0.831 146 L CB 1.168 42.524 42.059 -1.171 0.000 1.217 146 L HN 0.435 nan 8.230 nan 0.000 0.420 147 K N 1.224 121.718 120.400 0.158 0.000 2.238 147 K HA 0.789 5.109 4.320 -0.000 0.000 0.239 147 K C 0.561 177.425 176.600 0.440 0.000 0.987 147 K CA -0.254 56.191 56.287 0.263 0.000 0.857 147 K CB 2.067 34.685 32.500 0.197 0.000 1.154 147 K HN 0.656 nan 8.250 nan 0.000 0.439 148 G N 0.469 109.453 108.800 0.306 0.000 2.559 148 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.202 148 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.202 148 G C -0.470 174.475 174.900 0.075 0.000 0.992 148 G CA -0.577 44.634 45.100 0.186 0.000 0.764 148 G HN 0.534 nan 8.290 nan 0.000 0.525 149 H N 0.378 119.557 119.070 0.182 0.000 2.483 149 H HA 0.468 5.024 4.556 -0.000 0.000 0.338 149 H C 1.202 176.578 175.328 0.079 0.000 1.152 149 H CA 0.710 56.827 56.048 0.116 0.000 1.264 149 H CB 1.863 31.701 29.762 0.126 0.000 1.510 149 H HN 0.045 nan 8.280 nan 0.000 0.530 150 T N 0.891 115.564 114.554 0.198 0.000 2.851 150 T HA -0.110 4.240 4.350 -0.000 0.000 0.262 150 T C 0.989 175.753 174.700 0.106 0.000 1.043 150 T CA 1.383 63.556 62.100 0.121 0.000 1.140 150 T CB 0.157 69.077 68.868 0.088 0.000 0.872 150 T HN 0.526 nan 8.240 nan 0.000 0.446 151 D N -0.558 119.904 120.400 0.102 0.000 2.766 151 D HA 0.304 4.944 4.640 -0.000 0.000 0.284 151 D C -0.047 176.282 176.300 0.047 0.000 1.050 151 D CA 0.275 54.313 54.000 0.063 0.000 0.945 151 D CB 0.922 41.750 40.800 0.047 0.000 1.272 151 D HN 0.092 nan 8.370 nan 0.000 0.482 152 S N -0.944 114.766 115.700 0.017 0.000 2.580 152 S HA 0.422 4.892 4.470 -0.000 0.000 0.281 152 S C -1.738 172.810 174.600 -0.087 0.000 1.129 152 S CA -0.696 57.501 58.200 -0.005 0.000 0.862 152 S CB 1.590 64.800 63.200 0.018 0.000 1.090 152 S HN -0.079 nan 8.310 nan 0.000 0.451 153 V N 3.696 123.559 119.914 -0.084 0.000 2.328 153 V HA 0.400 4.520 4.120 -0.000 0.000 0.278 153 V C 0.473 176.521 176.094 -0.076 0.000 1.021 153 V CA -0.255 61.955 62.300 -0.151 0.000 0.838 153 V CB 1.211 32.956 31.823 -0.130 0.000 0.999 153 V HN 0.939 nan 8.190 nan 0.000 0.447 154 Q N 1.559 121.320 119.800 -0.066 0.000 2.396 154 Q HA 0.191 4.531 4.340 -0.000 0.000 0.220 154 Q C 0.211 176.206 176.000 -0.007 0.000 0.900 154 Q CA 0.521 56.315 55.803 -0.015 0.000 0.925 154 Q CB 0.660 29.413 28.738 0.025 0.000 1.065 154 Q HN 0.810 nan 8.270 nan 0.000 0.535 155 D N -1.223 119.169 120.400 -0.012 0.000 2.559 155 D HA 0.541 5.181 4.640 -0.000 0.000 0.250 155 D C -1.412 174.888 176.300 0.000 0.000 1.135 155 D CA -0.552 53.451 54.000 0.006 0.000 0.955 155 D CB 1.848 42.666 40.800 0.030 0.000 1.442 155 D HN -0.088 nan 8.370 nan 0.000 0.471 156 I N 0.416 120.990 120.570 0.006 0.000 2.827 156 I HA 0.413 4.583 4.170 -0.000 0.000 0.298 156 I C -1.359 174.754 176.117 -0.007 0.000 1.235 156 I CA -0.512 60.772 61.300 -0.027 0.000 1.021 156 I CB 2.152 40.114 38.000 -0.063 0.000 1.259 156 I HN 0.310 nan 8.210 nan 0.000 0.427 157 S N 5.434 121.106 115.700 -0.047 0.000 2.616 157 S HA 0.500 4.970 4.470 -0.000 0.000 0.276 157 S C -1.219 173.379 174.600 -0.002 0.000 1.159 157 S CA -0.514 57.703 58.200 0.028 0.000 1.000 157 S CB 0.496 63.750 63.200 0.090 0.000 1.117 157 S HN 0.367 nan 8.310 nan 0.000 0.464 158 F N 3.641 123.632 119.950 0.068 0.000 2.410 158 F HA 0.317 4.844 4.527 -0.000 0.000 0.334 158 F C 1.327 177.164 175.800 0.061 0.000 1.134 158 F CA 0.100 58.124 58.000 0.039 0.000 1.227 158 F CB 0.749 39.744 39.000 -0.008 0.000 1.194 158 F HN 0.753 nan 8.300 nan 0.000 0.571 159 D N 0.962 121.550 120.400 0.314 0.000 2.433 159 D HA -0.026 4.614 4.640 -0.000 0.000 0.255 159 D C 1.142 177.557 176.300 0.191 0.000 1.226 159 D CA -0.084 54.053 54.000 0.229 0.000 1.015 159 D CB 0.069 40.993 40.800 0.206 0.000 1.091 159 D HN 0.649 nan 8.370 nan 0.000 0.527 160 H N 0.030 119.156 119.070 0.094 0.000 2.319 160 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 160 H C 1.461 176.795 175.328 0.010 0.000 1.092 160 H CA 2.078 58.155 56.048 0.047 0.000 1.302 160 H CB 0.125 29.910 29.762 0.039 0.000 1.373 160 H HN 0.397 nan 8.280 nan 0.000 0.497 161 S N -0.731 115.049 115.700 0.132 0.000 2.522 161 S HA 0.078 4.548 4.470 -0.000 0.000 0.227 161 S C 1.410 176.013 174.600 0.005 0.000 0.986 161 S CA 0.652 58.906 58.200 0.089 0.000 0.929 161 S CB 0.085 63.384 63.200 0.165 0.000 0.769 161 S HN 0.786 nan 8.310 nan 0.000 0.529 162 G N 1.478 110.265 108.800 -0.020 0.000 2.198 162 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 162 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 162 G C 0.471 175.544 174.900 0.288 0.000 1.042 162 G CA 0.655 45.719 45.100 -0.060 0.000 0.791 162 G HN 0.493 nan 8.290 nan 0.000 0.502 163 K N -1.464 119.107 120.400 0.285 0.000 2.425 163 K HA 0.454 4.774 4.320 -0.000 0.000 0.201 163 K C 0.682 177.486 176.600 0.341 0.000 1.128 163 K CA 0.144 56.623 56.287 0.319 0.000 1.000 163 K CB 0.530 33.174 32.500 0.240 0.000 0.961 163 K HN 0.387 nan 8.250 nan 0.000 0.555 164 L N 1.221 122.634 121.223 0.315 0.000 2.362 164 L HA 0.537 4.877 4.340 -0.000 0.000 0.271 164 L C -1.291 175.730 176.870 0.252 0.000 1.002 164 L CA -1.045 53.964 54.840 0.282 0.000 0.818 164 L CB 1.952 44.133 42.059 0.204 0.000 1.298 164 L HN -0.112 nan 8.230 nan 0.000 0.420 165 L N 2.342 123.688 121.223 0.205 0.000 2.409 165 L HA 0.878 5.218 4.340 -0.000 0.000 0.272 165 L C -0.541 176.421 176.870 0.154 0.000 0.980 165 L CA -0.092 54.737 54.840 -0.018 0.000 0.826 165 L CB 1.689 43.638 42.059 -0.184 0.000 1.268 165 L HN 0.689 nan 8.230 nan 0.000 0.407 166 A N 3.160 126.035 122.820 0.091 0.000 2.303 166 A HA 0.855 5.175 4.320 -0.000 0.000 0.317 166 A C -0.278 177.401 177.584 0.158 0.000 1.149 166 A CA 0.101 52.235 52.037 0.161 0.000 0.822 166 A CB 1.054 20.117 19.000 0.105 0.000 1.131 166 A HN 0.864 nan 8.150 nan 0.000 0.493 167 S N -0.374 115.485 115.700 0.265 0.000 2.671 167 S HA 0.760 5.230 4.470 -0.000 0.000 0.299 167 S C -0.704 173.987 174.600 0.151 0.000 1.116 167 S CA -0.682 57.654 58.200 0.227 0.000 0.912 167 S CB 1.395 64.836 63.200 0.401 0.000 1.130 167 S HN 1.050 nan 8.310 nan 0.000 0.501 168 C N 1.393 120.693 119.300 0.001 0.000 2.797 168 C HA 0.982 5.442 4.460 -0.000 0.000 0.306 168 C C -0.116 174.740 174.990 -0.224 0.000 1.207 168 C CA 0.202 59.187 59.018 -0.056 0.000 1.507 168 C CB 1.449 29.177 27.740 -0.020 0.000 2.028 168 C HN 1.251 nan 8.230 nan 0.000 0.475 169 S N 1.346 116.948 115.700 -0.163 0.000 2.656 169 S HA 0.716 5.186 4.470 -0.000 0.000 0.273 169 S C -0.085 174.493 174.600 -0.035 0.000 1.168 169 S CA 0.238 58.329 58.200 -0.182 0.000 0.817 169 S CB 1.160 64.153 63.200 -0.345 0.000 1.146 169 S HN 1.397 nan 8.310 nan 0.000 0.475 170 A N 0.490 123.306 122.820 -0.008 0.000 2.276 170 A HA 0.182 4.502 4.320 -0.000 0.000 0.212 170 A C 1.112 178.713 177.584 0.028 0.000 1.230 170 A CA 0.666 52.721 52.037 0.031 0.000 0.844 170 A CB -0.838 18.191 19.000 0.047 0.000 0.860 170 A HN 0.791 nan 8.150 nan 0.000 0.486 171 D N -0.267 120.160 120.400 0.045 0.000 2.347 171 D HA -0.063 4.577 4.640 -0.000 0.000 0.213 171 D C 0.882 177.201 176.300 0.032 0.000 0.985 171 D CA 0.791 54.823 54.000 0.054 0.000 0.879 171 D CB -0.426 40.434 40.800 0.100 0.000 0.919 171 D HN 0.556 nan 8.370 nan 0.000 0.526 172 M N -0.783 118.838 119.600 0.036 0.000 3.005 172 M HA -0.130 4.350 4.480 -0.000 0.000 0.219 172 M C -0.649 175.650 176.300 -0.003 0.000 0.552 172 M CA 0.543 55.876 55.300 0.054 0.000 0.818 172 M CB -2.767 29.879 32.600 0.077 0.000 2.929 172 M HN -0.127 nan 8.290 nan 0.000 0.384 173 T N 1.782 116.310 114.554 -0.042 0.000 2.927 173 T HA 0.804 5.154 4.350 -0.000 0.000 0.281 173 T C 0.543 175.192 174.700 -0.085 0.000 0.998 173 T CA -0.491 61.511 62.100 -0.163 0.000 1.019 173 T CB 2.223 71.091 68.868 0.002 0.000 1.061 173 T HN 0.334 nan 8.240 nan 0.000 0.518 174 I N 1.868 122.305 120.570 -0.222 0.000 2.714 174 I HA 0.210 4.380 4.170 -0.000 0.000 0.276 174 I C -0.004 176.019 176.117 -0.156 0.000 1.196 174 I CA -0.761 60.439 61.300 -0.168 0.000 1.068 174 I CB 0.781 38.524 38.000 -0.427 0.000 1.291 174 I HN 0.393 nan 8.210 nan 0.000 0.530 175 K N 4.970 125.351 120.400 -0.031 0.000 2.382 175 K HA 0.379 4.699 4.320 -0.000 0.000 0.275 175 K C -0.558 175.935 176.600 -0.178 0.000 1.009 175 K CA -0.241 55.884 56.287 -0.270 0.000 0.970 175 K CB 1.831 33.998 32.500 -0.556 0.000 0.934 175 K HN 0.435 nan 8.250 nan 0.000 0.479 176 L N 3.623 124.657 121.223 -0.314 0.000 2.305 176 L HA 0.393 4.733 4.340 -0.000 0.000 0.284 176 L C -1.412 175.351 176.870 -0.178 0.000 1.013 176 L CA -0.660 54.120 54.840 -0.100 0.000 0.819 176 L CB 0.646 42.657 42.059 -0.079 0.000 1.227 176 L HN 0.552 nan 8.230 nan 0.000 0.417 177 W N 3.017 124.326 121.300 0.015 0.000 2.706 177 W HA 0.385 5.045 4.660 -0.000 0.000 0.346 177 W C -0.273 176.301 176.519 0.093 0.000 1.071 177 W CA -0.647 56.714 57.345 0.027 0.000 1.206 177 W CB 0.936 30.390 29.460 -0.010 0.000 1.413 177 W HN 0.339 nan 8.180 nan 0.000 0.542 178 D N 1.341 121.937 120.400 0.327 0.000 2.274 178 D HA 0.130 4.770 4.640 -0.000 0.000 0.239 178 D C -0.698 175.755 176.300 0.255 0.000 1.104 178 D CA -0.393 53.760 54.000 0.254 0.000 0.840 178 D CB 0.823 41.722 40.800 0.165 0.000 1.100 178 D HN 0.330 nan 8.370 nan 0.000 0.477 179 F N 2.617 122.643 119.950 0.126 0.000 2.660 179 F HA 0.122 4.649 4.527 -0.000 0.000 0.297 179 F C 2.160 177.975 175.800 0.025 0.000 1.132 179 F CA -0.154 57.889 58.000 0.071 0.000 1.372 179 F CB 0.261 39.352 39.000 0.152 0.000 1.003 179 F HN 0.454 nan 8.300 nan 0.000 0.524 180 Q N -0.217 119.661 119.800 0.131 0.000 2.439 180 Q HA 0.033 4.373 4.340 -0.000 0.000 0.211 180 Q C 1.905 177.889 176.000 -0.026 0.000 0.978 180 Q CA 1.419 57.256 55.803 0.057 0.000 0.897 180 Q CB 0.015 28.793 28.738 0.067 0.000 0.956 180 Q HN 0.621 nan 8.270 nan 0.000 0.483 181 G N -1.828 106.911 108.800 -0.101 0.000 3.465 181 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.196 181 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.196 181 G C 0.346 175.105 174.900 -0.235 0.000 1.170 181 G CA 0.022 44.963 45.100 -0.265 0.000 0.887 181 G HN 0.365 nan 8.290 nan 0.000 0.444 182 F N 1.579 121.456 119.950 -0.122 0.000 2.444 182 F HA 0.452 4.979 4.527 -0.000 0.000 0.263 182 F C 0.785 176.636 175.800 0.084 0.000 0.912 182 F CA 0.291 58.258 58.000 -0.056 0.000 1.122 182 F CB 0.271 39.240 39.000 -0.051 0.000 1.246 182 F HN -0.009 nan 8.300 nan 0.000 0.752 183 E N 1.460 121.966 120.200 0.509 0.000 2.415 183 E HA -0.040 4.310 4.350 -0.000 0.000 0.262 183 E C -0.372 176.388 176.600 0.266 0.000 1.038 183 E CA -0.181 56.495 56.400 0.459 0.000 0.921 183 E CB 0.686 30.497 29.700 0.185 0.000 0.950 183 E HN 0.297 nan 8.360 nan 0.000 0.438 184 C N 2.879 122.211 119.300 0.054 0.000 2.676 184 C HA 0.150 4.610 4.460 -0.000 0.000 0.416 184 C C 1.578 176.438 174.990 -0.217 0.000 1.299 184 C CA -0.192 58.578 59.018 -0.413 0.000 2.048 184 C CB -0.943 26.364 27.740 -0.722 0.000 2.713 184 C HN 0.766 nan 8.230 nan 0.000 0.624 185 I N 1.675 122.105 120.570 -0.233 0.000 3.366 185 I HA 0.312 4.482 4.170 -0.000 0.000 0.267 185 I C 1.185 177.215 176.117 -0.144 0.000 1.149 185 I CA 0.173 61.398 61.300 -0.124 0.000 1.436 185 I CB -0.154 37.813 38.000 -0.055 0.000 1.379 185 I HN 0.587 nan 8.210 nan 0.000 0.460 186 R N -0.396 119.994 120.500 -0.184 0.000 2.854 186 R HA 0.575 4.915 4.340 -0.000 0.000 0.271 186 R C -1.296 174.874 176.300 -0.217 0.000 0.994 186 R CA -0.362 55.645 56.100 -0.155 0.000 0.945 186 R CB 2.290 32.525 30.300 -0.109 0.000 1.194 186 R HN -0.146 nan 8.270 nan 0.000 0.476 187 T N 2.518 116.985 114.554 -0.144 0.000 2.812 187 T HA 0.444 4.794 4.350 -0.000 0.000 0.282 187 T C -0.816 173.847 174.700 -0.062 0.000 0.990 187 T CA -0.521 61.484 62.100 -0.158 0.000 0.960 187 T CB 1.101 69.922 68.868 -0.078 0.000 0.948 187 T HN 0.331 nan 8.240 nan 0.000 0.438 188 M N 3.728 123.171 119.600 -0.261 0.000 2.227 188 M HA 0.374 4.854 4.480 -0.000 0.000 0.335 188 M C -0.450 175.626 176.300 -0.373 0.000 1.053 188 M CA -0.453 54.656 55.300 -0.318 0.000 0.973 188 M CB 1.092 33.198 32.600 -0.823 0.000 1.623 188 M HN 0.552 nan 8.290 nan 0.000 0.434 189 H N 1.842 120.879 119.070 -0.053 0.000 2.466 189 H HA 0.648 5.204 4.556 -0.000 0.000 0.338 189 H C 0.282 175.813 175.328 0.338 0.000 1.091 189 H CA -0.270 55.837 56.048 0.099 0.000 1.207 189 H CB 1.793 31.602 29.762 0.077 0.000 1.466 189 H HN 0.946 nan 8.280 nan 0.000 0.493 190 G N 2.060 111.121 108.800 0.436 0.000 4.259 190 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.193 190 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.193 190 G C -0.169 174.814 174.900 0.138 0.000 1.373 190 G CA -0.357 44.936 45.100 0.321 0.000 1.011 190 G HN 0.534 nan 8.290 nan 0.000 0.408 191 H N 1.614 120.856 119.070 0.286 0.000 3.016 191 H HA 0.099 4.655 4.556 -0.000 0.000 0.345 191 H C 0.034 175.437 175.328 0.125 0.000 1.066 191 H CA 1.319 57.474 56.048 0.178 0.000 1.390 191 H CB 1.137 31.009 29.762 0.183 0.000 1.344 191 H HN 0.365 nan 8.280 nan 0.000 0.605 192 D N 0.273 120.802 120.400 0.215 0.000 2.340 192 D HA 0.103 4.743 4.640 -0.000 0.000 0.217 192 D C 0.499 176.878 176.300 0.132 0.000 1.081 192 D CA 0.356 54.437 54.000 0.135 0.000 0.842 192 D CB 0.553 41.410 40.800 0.094 0.000 0.934 192 D HN 0.567 nan 8.370 nan 0.000 0.511 193 H N -0.842 118.253 119.070 0.041 0.000 2.905 193 H HA 0.188 4.744 4.556 -0.000 0.000 0.280 193 H C -0.632 174.652 175.328 -0.074 0.000 1.445 193 H CA -1.134 54.883 56.048 -0.052 0.000 1.165 193 H CB 0.831 30.509 29.762 -0.140 0.000 1.857 193 H HN -0.254 nan 8.280 nan 0.000 0.567 194 N N 0.762 119.695 118.700 0.388 0.000 1.990 194 N HA -0.118 4.622 4.740 -0.000 0.000 0.291 194 N C -1.093 174.420 175.510 0.004 0.000 1.249 194 N CA 0.723 53.854 53.050 0.134 0.000 0.808 194 N CB 0.335 38.848 38.487 0.044 0.000 1.040 194 N HN 0.308 nan 8.380 nan 0.000 0.484 195 V N 2.795 122.715 119.914 0.010 0.000 2.334 195 V HA 0.194 4.314 4.120 -0.000 0.000 0.281 195 V C 0.819 176.929 176.094 0.027 0.000 1.016 195 V CA -0.487 61.782 62.300 -0.050 0.000 0.832 195 V CB 1.205 33.002 31.823 -0.044 0.000 0.999 195 V HN 0.779 nan 8.190 nan 0.000 0.439 196 S N 1.745 117.492 115.700 0.079 0.000 2.578 196 S HA 0.374 4.844 4.470 -0.000 0.000 0.231 196 S C 0.385 175.029 174.600 0.073 0.000 0.994 196 S CA -0.145 58.131 58.200 0.126 0.000 0.956 196 S CB 0.430 63.793 63.200 0.271 0.000 0.870 196 S HN 0.696 nan 8.310 nan 0.000 0.494 197 S N -0.191 115.542 115.700 0.054 0.000 2.578 197 S HA 0.685 5.155 4.470 -0.000 0.000 0.272 197 S C -1.877 172.769 174.600 0.077 0.000 1.145 197 S CA -0.430 57.805 58.200 0.058 0.000 0.835 197 S CB 1.706 64.940 63.200 0.057 0.000 1.104 197 S HN 0.502 nan 8.310 nan 0.000 0.458 198 V N 2.447 122.414 119.914 0.088 0.000 3.120 198 V HA 0.961 5.081 4.120 -0.000 0.000 0.303 198 V C -1.434 174.733 176.094 0.122 0.000 1.238 198 V CA 0.383 62.752 62.300 0.116 0.000 1.008 198 V CB 2.144 34.024 31.823 0.094 0.000 1.064 198 V HN 1.547 nan 8.190 nan 0.000 0.434 199 S N 4.861 120.651 115.700 0.149 0.000 2.535 199 S HA 0.680 5.150 4.470 -0.000 0.000 0.272 199 S C -1.258 173.442 174.600 0.167 0.000 1.149 199 S CA -0.641 57.649 58.200 0.149 0.000 0.888 199 S CB 1.461 64.753 63.200 0.154 0.000 1.110 199 S HN 0.736 nan 8.310 nan 0.000 0.463 200 I N 3.316 123.982 120.570 0.160 0.000 2.428 200 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 200 I C 0.654 176.869 176.117 0.164 0.000 1.019 200 I CA -0.426 60.974 61.300 0.167 0.000 1.351 200 I CB 1.041 39.138 38.000 0.162 0.000 1.412 200 I HN 0.636 nan 8.210 nan 0.000 0.513 201 M N 7.234 126.935 119.600 0.168 0.000 2.163 201 M HA 0.240 4.720 4.480 -0.000 0.000 0.305 201 M C -1.441 174.936 176.300 0.127 0.000 1.166 201 M CA -1.425 53.963 55.300 0.147 0.000 1.132 201 M CB -0.082 32.620 32.600 0.169 0.000 1.413 201 M HN 0.283 nan 8.290 nan 0.000 0.478 202 P HA -0.137 nan 4.420 nan 0.000 0.211 202 P C -0.361 176.973 177.300 0.058 0.000 1.179 202 P CA 1.312 64.460 63.100 0.080 0.000 0.910 202 P CB -0.391 31.331 31.700 0.037 0.000 0.785 203 N N 0.222 118.950 118.700 0.047 0.000 2.416 203 N HA 0.108 4.848 4.740 -0.000 0.000 0.291 203 N C 0.848 176.386 175.510 0.046 0.000 1.257 203 N CA 0.013 53.083 53.050 0.034 0.000 1.043 203 N CB -0.696 37.820 38.487 0.047 0.000 1.441 203 N HN -0.007 nan 8.380 nan 0.000 0.490 204 G N 1.626 110.456 108.800 0.050 0.000 3.250 204 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 204 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 204 G C -0.030 174.881 174.900 0.018 0.000 1.091 204 G CA -0.148 44.993 45.100 0.067 0.000 1.654 204 G HN 0.677 nan 8.290 nan 0.000 0.551 205 D N -1.119 119.255 120.400 -0.043 0.000 2.500 205 D HA 0.131 4.771 4.640 -0.000 0.000 0.217 205 D C 0.294 176.264 176.300 -0.551 0.000 1.159 205 D CA 0.089 53.946 54.000 -0.239 0.000 0.828 205 D CB 0.716 41.356 40.800 -0.267 0.000 1.039 205 D HN 0.364 nan 8.370 nan 0.000 0.512 206 H N -0.309 118.831 119.070 0.117 0.000 3.016 206 H HA 0.450 5.006 4.556 -0.000 0.000 0.362 206 H C -0.385 175.052 175.328 0.182 0.000 1.233 206 H CA -0.468 55.670 56.048 0.151 0.000 1.124 206 H CB 2.299 32.142 29.762 0.135 0.000 1.850 206 H HN -0.204 nan 8.280 nan 0.000 0.549 207 I N 2.021 122.835 120.570 0.406 0.000 2.569 207 I HA 0.338 4.508 4.170 -0.000 0.000 0.296 207 I C -0.107 176.268 176.117 0.430 0.000 1.028 207 I CA -1.067 60.453 61.300 0.368 0.000 1.082 207 I CB 2.291 40.492 38.000 0.335 0.000 1.264 207 I HN 0.130 nan 8.210 nan 0.000 0.429 208 V N 3.202 123.315 119.914 0.331 0.000 2.628 208 V HA 0.708 4.828 4.120 -0.000 0.000 0.306 208 V C -0.045 176.240 176.094 0.319 0.000 1.045 208 V CA -0.505 61.974 62.300 0.298 0.000 0.905 208 V CB 1.568 33.495 31.823 0.173 0.000 0.997 208 V HN 0.927 nan 8.190 nan 0.000 0.436 209 S N 1.505 117.427 115.700 0.371 0.000 2.618 209 S HA 0.996 5.466 4.470 -0.000 0.000 0.277 209 S C -0.551 174.167 174.600 0.198 0.000 1.138 209 S CA -0.484 57.908 58.200 0.319 0.000 0.844 209 S CB 2.183 65.706 63.200 0.539 0.000 1.127 209 S HN 1.641 nan 8.310 nan 0.000 0.474 210 A N 0.489 123.333 122.820 0.040 0.000 2.515 210 A HA 0.937 5.257 4.320 -0.000 0.000 0.298 210 A C -0.455 177.054 177.584 -0.126 0.000 1.059 210 A CA -0.536 51.494 52.037 -0.011 0.000 0.698 210 A CB 1.691 20.722 19.000 0.052 0.000 1.289 210 A HN 1.500 nan 8.150 nan 0.000 0.404 211 S N 0.145 115.777 115.700 -0.113 0.000 2.685 211 S HA 0.495 4.965 4.470 -0.000 0.000 0.282 211 S C 0.543 175.052 174.600 -0.152 0.000 1.159 211 S CA -0.582 57.521 58.200 -0.162 0.000 0.833 211 S CB 1.364 64.363 63.200 -0.335 0.000 1.151 211 S HN 0.657 nan 8.310 nan 0.000 0.485 212 R N 0.419 120.614 120.500 -0.507 0.000 2.241 212 R HA -0.076 4.264 4.340 -0.000 0.000 0.224 212 R C 0.732 176.815 176.300 -0.362 0.000 1.101 212 R CA 1.315 56.882 56.100 -0.889 0.000 0.995 212 R CB -0.739 28.650 30.300 -1.520 0.000 0.870 212 R HN 0.684 nan 8.270 nan 0.000 0.463 213 D N 0.960 121.288 120.400 -0.120 0.000 2.263 213 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 213 D C 0.343 176.674 176.300 0.051 0.000 1.013 213 D CA 1.688 55.718 54.000 0.049 0.000 0.892 213 D CB 0.008 40.931 40.800 0.205 0.000 0.909 213 D HN 0.167 nan 8.370 nan 0.000 0.449 214 K N -2.223 118.208 120.400 0.051 0.000 3.338 214 K HA -0.113 4.207 4.320 -0.000 0.000 0.292 214 K C -0.658 176.051 176.600 0.182 0.000 1.268 214 K CA 0.698 57.059 56.287 0.123 0.000 0.853 214 K CB -2.071 30.499 32.500 0.116 0.000 1.342 214 K HN 0.147 nan 8.250 nan 0.000 0.501 215 T N 0.569 115.230 114.554 0.177 0.000 2.907 215 T HA 0.737 5.087 4.350 -0.000 0.000 0.292 215 T C -0.275 174.560 174.700 0.226 0.000 1.043 215 T CA -0.684 61.541 62.100 0.207 0.000 1.003 215 T CB 1.921 70.940 68.868 0.252 0.000 1.084 215 T HN 0.149 nan 8.240 nan 0.000 0.483 216 I N 2.047 122.721 120.570 0.174 0.000 2.447 216 I HA 0.462 4.632 4.170 -0.000 0.000 0.287 216 I C -0.240 176.007 176.117 0.217 0.000 1.023 216 I CA -0.739 60.655 61.300 0.156 0.000 1.083 216 I CB 1.792 39.719 38.000 -0.120 0.000 1.245 216 I HN 0.264 nan 8.210 nan 0.000 0.434 217 K N 6.169 126.698 120.400 0.215 0.000 2.259 217 K HA 0.682 5.002 4.320 -0.000 0.000 0.249 217 K C -1.008 175.492 176.600 -0.168 0.000 0.942 217 K CA -0.848 55.368 56.287 -0.117 0.000 0.816 217 K CB 2.376 34.594 32.500 -0.469 0.000 1.155 217 K HN 0.449 nan 8.250 nan 0.000 0.428 218 M N 2.811 122.201 119.600 -0.350 0.000 2.125 218 M HA 0.301 4.781 4.480 -0.000 0.000 0.321 218 M C -1.709 174.448 176.300 -0.238 0.000 0.983 218 M CA -0.512 54.699 55.300 -0.149 0.000 0.934 218 M CB 0.966 33.538 32.600 -0.047 0.000 1.542 218 M HN 0.529 nan 8.290 nan 0.000 0.424 219 W N 1.641 123.035 121.300 0.157 0.000 2.520 219 W HA 0.416 5.076 4.660 -0.000 0.000 0.323 219 W C 0.337 177.027 176.519 0.285 0.000 1.062 219 W CA -0.557 56.895 57.345 0.180 0.000 1.215 219 W CB 0.677 30.226 29.460 0.148 0.000 1.340 219 W HN 0.525 nan 8.180 nan 0.000 0.516 220 E N 1.609 122.101 120.200 0.487 0.000 2.217 220 E HA 0.101 4.451 4.350 -0.000 0.000 0.279 220 E C 0.677 177.381 176.600 0.173 0.000 1.068 220 E CA -0.126 56.487 56.400 0.354 0.000 0.882 220 E CB 0.990 30.853 29.700 0.271 0.000 1.039 220 E HN 0.460 nan 8.360 nan 0.000 0.418 221 V N 4.632 124.587 119.914 0.068 0.000 2.287 221 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 221 V C 2.130 178.223 176.094 -0.001 0.000 1.053 221 V CA 2.483 64.808 62.300 0.043 0.000 1.027 221 V CB -0.676 31.156 31.823 0.015 0.000 0.646 221 V HN 0.839 nan 8.190 nan 0.000 0.447 222 Q N 0.496 120.274 119.800 -0.037 0.000 2.360 222 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 222 Q C 1.176 177.109 176.000 -0.111 0.000 0.915 222 Q CA 1.029 56.799 55.803 -0.056 0.000 0.943 222 Q CB 0.083 28.794 28.738 -0.045 0.000 1.064 222 Q HN 0.655 nan 8.270 nan 0.000 0.511 223 T N -5.534 108.918 114.554 -0.169 0.000 3.058 223 T HA 0.384 4.734 4.350 -0.000 0.000 0.278 223 T C 1.312 175.774 174.700 -0.397 0.000 0.974 223 T CA 0.027 61.880 62.100 -0.411 0.000 0.893 223 T CB 0.681 69.071 68.868 -0.797 0.000 1.138 223 T HN 0.446 nan 8.240 nan 0.000 0.529 224 G N 1.342 110.083 108.800 -0.099 0.000 2.187 224 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.261 224 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.261 224 G C -0.001 175.084 174.900 0.309 0.000 1.000 224 G CA 0.282 45.428 45.100 0.078 0.000 0.718 224 G HN 0.725 nan 8.290 nan 0.000 0.519 225 Y N -1.125 119.324 120.300 0.250 0.000 2.304 225 Y HA 0.389 4.939 4.550 -0.000 0.000 0.327 225 Y C 1.439 177.485 175.900 0.243 0.000 1.209 225 Y CA -0.761 57.468 58.100 0.215 0.000 1.299 225 Y CB 0.971 39.499 38.460 0.114 0.000 1.249 225 Y HN 0.258 nan 8.280 nan 0.000 0.519 226 C N 3.860 123.297 119.300 0.229 0.000 2.435 226 C HA 0.383 4.843 4.460 -0.000 0.000 0.375 226 C C 0.977 175.853 174.990 -0.189 0.000 1.281 226 C CA -0.180 58.666 59.018 -0.286 0.000 1.963 226 C CB -0.575 26.804 27.740 -0.601 0.000 2.490 226 C HN 0.842 nan 8.230 nan 0.000 0.557 227 V N 4.546 124.319 119.914 -0.234 0.000 3.219 227 V HA 0.293 4.413 4.120 -0.000 0.000 0.240 227 V C 0.584 176.531 176.094 -0.246 0.000 1.222 227 V CA 0.967 63.171 62.300 -0.161 0.000 1.181 227 V CB -0.031 31.744 31.823 -0.080 0.000 0.941 227 V HN 0.835 nan 8.190 nan 0.000 0.471 228 K N -0.396 119.802 120.400 -0.336 0.000 2.502 228 K HA 0.645 4.965 4.320 -0.000 0.000 0.257 228 K C -1.298 175.002 176.600 -0.500 0.000 0.938 228 K CA -0.278 55.742 56.287 -0.444 0.000 0.819 228 K CB 2.575 34.737 32.500 -0.562 0.000 1.333 228 K HN 0.047 nan 8.250 nan 0.000 0.434 229 T N 1.749 115.987 114.554 -0.526 0.000 2.879 229 T HA 0.460 4.810 4.350 -0.000 0.000 0.290 229 T C -1.136 173.291 174.700 -0.456 0.000 0.993 229 T CA -0.651 61.210 62.100 -0.398 0.000 0.975 229 T CB 0.340 69.046 68.868 -0.270 0.000 0.981 229 T HN 0.229 nan 8.240 nan 0.000 0.439 230 F N 2.456 122.231 119.950 -0.292 0.000 2.350 230 F HA 0.373 4.900 4.527 -0.000 0.000 0.365 230 F C 1.154 176.801 175.800 -0.256 0.000 1.122 230 F CA -0.786 56.964 58.000 -0.417 0.000 1.139 230 F CB 0.673 39.077 39.000 -0.994 0.000 1.220 230 F HN 0.373 nan 8.300 nan 0.000 0.499 231 T N 1.809 116.400 114.554 0.062 0.000 2.845 231 T HA 0.651 5.001 4.350 -0.000 0.000 0.288 231 T C 0.667 175.547 174.700 0.299 0.000 0.980 231 T CA -0.206 61.980 62.100 0.143 0.000 1.071 231 T CB 1.701 70.619 68.868 0.084 0.000 0.941 231 T HN 0.852 nan 8.240 nan 0.000 0.487 232 G N 1.545 110.537 108.800 0.320 0.000 3.364 232 G HA2 0.185 4.145 3.960 -0.000 0.000 0.137 232 G HA3 0.185 4.145 3.960 -0.000 0.000 0.137 232 G C -0.666 174.315 174.900 0.136 0.000 1.298 232 G CA -0.604 44.701 45.100 0.342 0.000 1.341 232 G HN 0.716 nan 8.290 nan 0.000 0.718 233 H N 0.593 119.799 119.070 0.227 0.000 2.745 233 H HA 0.543 5.099 4.556 -0.000 0.000 0.373 233 H C 1.119 176.504 175.328 0.095 0.000 1.226 233 H CA -0.095 56.024 56.048 0.118 0.000 1.435 233 H CB 0.915 30.743 29.762 0.110 0.000 1.461 233 H HN 0.177 nan 8.280 nan 0.000 0.616 234 R N 0.548 121.163 120.500 0.192 0.000 2.317 234 R HA 0.122 4.462 4.340 -0.000 0.000 0.208 234 R C -0.516 175.848 176.300 0.106 0.000 0.914 234 R CA 0.394 56.565 56.100 0.119 0.000 1.060 234 R CB -0.108 30.235 30.300 0.072 0.000 1.015 234 R HN 0.664 nan 8.270 nan 0.000 0.498 235 E N -1.530 118.748 120.200 0.129 0.000 2.433 235 E HA 0.089 4.439 4.350 -0.000 0.000 0.273 235 E C -0.933 175.746 176.600 0.133 0.000 0.950 235 E CA -0.961 55.502 56.400 0.104 0.000 0.796 235 E CB 0.455 30.198 29.700 0.072 0.000 1.330 235 E HN -0.090 nan 8.360 nan 0.000 0.455 236 W N 1.922 123.169 121.300 -0.089 0.000 2.711 236 W HA -0.106 4.554 4.660 -0.000 0.000 0.323 236 W C -0.750 175.665 176.519 -0.173 0.000 1.012 236 W CA 0.366 57.635 57.345 -0.126 0.000 1.223 236 W CB -0.026 29.350 29.460 -0.140 0.000 1.120 236 W HN 0.060 nan 8.180 nan 0.000 0.550 237 V N 9.413 129.539 119.914 0.354 0.000 2.398 237 V HA 0.310 4.430 4.120 -0.000 0.000 0.286 237 V C 1.156 177.337 176.094 0.145 0.000 1.026 237 V CA -0.548 61.790 62.300 0.064 0.000 0.868 237 V CB 1.439 33.279 31.823 0.028 0.000 0.982 237 V HN 0.531 nan 8.190 nan 0.000 0.443 238 R N 3.036 123.486 120.500 -0.083 0.000 2.225 238 R HA 0.420 4.760 4.340 -0.000 0.000 0.194 238 R C 0.079 176.344 176.300 -0.057 0.000 0.957 238 R CA 0.422 56.433 56.100 -0.149 0.000 1.042 238 R CB 0.634 30.741 30.300 -0.320 0.000 1.004 238 R HN 0.625 nan 8.270 nan 0.000 0.509 239 M N 0.386 119.966 119.600 -0.034 0.000 2.471 239 M HA 0.245 4.725 4.480 -0.000 0.000 0.284 239 M C -1.971 174.353 176.300 0.040 0.000 1.203 239 M CA -0.667 54.635 55.300 0.002 0.000 0.915 239 M CB 2.771 35.357 32.600 -0.024 0.000 1.734 239 M HN -0.197 nan 8.290 nan 0.000 0.485 240 V N 1.343 121.300 119.914 0.072 0.000 2.760 240 V HA 0.827 4.947 4.120 -0.000 0.000 0.309 240 V C -1.044 175.135 176.094 0.142 0.000 1.077 240 V CA -0.872 61.489 62.300 0.102 0.000 0.910 240 V CB 1.943 33.818 31.823 0.087 0.000 1.008 240 V HN 0.835 nan 8.190 nan 0.000 0.424 241 R N 2.676 123.301 120.500 0.208 0.000 2.621 241 R HA 0.652 4.992 4.340 -0.000 0.000 0.284 241 R C -3.058 173.476 176.300 0.390 0.000 0.998 241 R CA -2.244 54.034 56.100 0.297 0.000 0.895 241 R CB 2.556 33.077 30.300 0.368 0.000 1.195 241 R HN 0.464 nan 8.270 nan 0.000 0.450 242 P HA 0.151 nan 4.420 nan 0.000 0.275 242 P C -0.677 176.535 177.300 -0.146 0.000 1.266 242 P CA -0.515 62.643 63.100 0.096 0.000 0.793 242 P CB 0.577 32.317 31.700 0.066 0.000 1.074 243 N N -0.239 118.211 118.700 -0.416 0.000 2.392 243 N HA 0.069 4.809 4.740 -0.000 0.000 0.283 243 N C 0.952 176.180 175.510 -0.471 0.000 1.003 243 N CA -0.457 52.026 53.050 -0.945 0.000 0.892 243 N CB 0.760 38.725 38.487 -0.869 0.000 1.193 243 N HN 0.280 nan 8.380 nan 0.000 0.487 244 Q N 1.892 121.455 119.800 -0.394 0.000 2.135 244 Q HA -0.354 3.986 4.340 -0.000 0.000 0.218 244 Q C 0.183 176.103 176.000 -0.133 0.000 1.058 244 Q CA 2.694 58.392 55.803 -0.175 0.000 0.926 244 Q CB -0.369 28.285 28.738 -0.140 0.000 1.065 244 Q HN 0.791 nan 8.270 nan 0.000 0.433 245 D N -1.558 118.743 120.400 -0.165 0.000 2.271 245 D HA -0.130 4.510 4.640 -0.000 0.000 0.207 245 D C 1.335 177.584 176.300 -0.085 0.000 0.983 245 D CA 1.767 55.697 54.000 -0.118 0.000 0.878 245 D CB -0.558 40.158 40.800 -0.139 0.000 0.920 245 D HN 0.676 nan 8.370 nan 0.000 0.479 246 G N -1.136 107.604 108.800 -0.099 0.000 2.267 246 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.257 246 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.257 246 G C 1.339 176.218 174.900 -0.036 0.000 0.998 246 G CA 1.084 46.158 45.100 -0.044 0.000 0.620 246 G HN 0.404 nan 8.290 nan 0.000 0.529 247 T N 0.097 114.612 114.554 -0.065 0.000 3.035 247 T HA 0.439 4.789 4.350 -0.000 0.000 0.268 247 T C 1.013 175.707 174.700 -0.010 0.000 1.109 247 T CA 1.123 63.204 62.100 -0.031 0.000 1.119 247 T CB 0.405 69.247 68.868 -0.044 0.000 0.900 247 T HN 0.444 nan 8.240 nan 0.000 0.503 248 L N -0.115 121.077 121.223 -0.052 0.000 2.350 248 L HA 0.688 5.028 4.340 -0.000 0.000 0.260 248 L C -1.466 175.465 176.870 0.102 0.000 1.015 248 L CA -1.368 53.487 54.840 0.025 0.000 0.821 248 L CB 2.513 44.561 42.059 -0.018 0.000 1.370 248 L HN -0.017 nan 8.230 nan 0.000 0.416 249 I N 1.177 121.896 120.570 0.248 0.000 2.499 249 I HA 0.567 4.737 4.170 -0.000 0.000 0.288 249 I C -0.445 175.949 176.117 0.462 0.000 1.048 249 I CA -0.163 61.307 61.300 0.282 0.000 1.062 249 I CB 1.992 39.981 38.000 -0.020 0.000 1.238 249 I HN 0.557 nan 8.210 nan 0.000 0.426 250 A N 5.195 128.282 122.820 0.445 0.000 2.258 250 A HA 0.766 5.086 4.320 -0.000 0.000 0.316 250 A C -0.166 177.523 177.584 0.175 0.000 1.279 250 A CA -0.259 51.905 52.037 0.212 0.000 0.876 250 A CB 0.566 19.509 19.000 -0.095 0.000 1.170 250 A HN 0.704 nan 8.150 nan 0.000 0.520 251 S N 0.896 116.737 115.700 0.236 0.000 2.747 251 S HA 0.770 5.240 4.470 -0.000 0.000 0.300 251 S C -0.393 174.277 174.600 0.118 0.000 1.121 251 S CA -0.377 57.989 58.200 0.277 0.000 0.995 251 S CB 1.496 65.121 63.200 0.709 0.000 1.113 251 S HN 2.002 nan 8.310 nan 0.000 0.547 252 C N 1.891 121.193 119.300 0.005 0.000 2.989 252 C HA 0.808 5.268 4.460 -0.000 0.000 0.397 252 C C -0.611 174.238 174.990 -0.236 0.000 1.022 252 C CA 0.445 59.395 59.018 -0.113 0.000 1.232 252 C CB 0.254 27.932 27.740 -0.104 0.000 1.638 252 C HN 1.513 nan 8.230 nan 0.000 0.534 253 S N 3.855 119.397 115.700 -0.265 0.000 2.727 253 S HA 0.496 4.966 4.470 -0.000 0.000 0.278 253 S C -0.085 174.371 174.600 -0.240 0.000 1.186 253 S CA -0.566 57.447 58.200 -0.312 0.000 0.836 253 S CB 1.272 64.156 63.200 -0.527 0.000 1.186 253 S HN 0.703 nan 8.310 nan 0.000 0.499 254 N N 1.494 120.080 118.700 -0.190 0.000 2.446 254 N HA 0.063 4.803 4.740 -0.000 0.000 0.179 254 N C 0.577 176.009 175.510 -0.130 0.000 1.054 254 N CA 0.927 53.870 53.050 -0.179 0.000 0.905 254 N CB -0.125 38.305 38.487 -0.095 0.000 0.973 254 N HN 0.702 nan 8.380 nan 0.000 0.448 255 D N 0.621 120.982 120.400 -0.064 0.000 2.338 255 D HA -0.101 4.539 4.640 -0.000 0.000 0.239 255 D C -0.322 175.953 176.300 -0.041 0.000 1.095 255 D CA 0.195 54.179 54.000 -0.025 0.000 0.888 255 D CB -0.304 40.529 40.800 0.054 0.000 0.899 255 D HN 0.200 nan 8.370 nan 0.000 0.525 256 Q N -1.256 118.490 119.800 -0.089 0.000 2.494 256 Q HA -0.146 4.194 4.340 -0.000 0.000 0.266 256 Q C -0.451 175.546 176.000 -0.005 0.000 1.053 256 Q CA 0.988 56.749 55.803 -0.071 0.000 1.029 256 Q CB -2.321 26.386 28.738 -0.053 0.000 1.423 256 Q HN 0.260 nan 8.270 nan 0.000 0.516 257 T N -0.361 114.184 114.554 -0.016 0.000 2.907 257 T HA 0.666 5.016 4.350 -0.000 0.000 0.292 257 T C -0.783 173.881 174.700 -0.059 0.000 1.043 257 T CA -0.537 61.553 62.100 -0.017 0.000 1.003 257 T CB 1.948 70.841 68.868 0.040 0.000 1.084 257 T HN 0.031 nan 8.240 nan 0.000 0.483 258 V N 4.116 123.909 119.914 -0.202 0.000 2.487 258 V HA 0.569 4.689 4.120 -0.000 0.000 0.298 258 V C -0.167 175.745 176.094 -0.303 0.000 1.028 258 V CA -0.848 61.301 62.300 -0.253 0.000 0.860 258 V CB 1.769 33.316 31.823 -0.461 0.000 0.991 258 V HN 0.715 nan 8.190 nan 0.000 0.427 259 R N 3.029 123.401 120.500 -0.212 0.000 2.589 259 R HA 0.736 5.076 4.340 -0.000 0.000 0.293 259 R C -1.391 174.652 176.300 -0.429 0.000 0.963 259 R CA -0.752 55.057 56.100 -0.486 0.000 0.905 259 R CB 2.467 32.222 30.300 -0.908 0.000 1.144 259 R HN 0.457 nan 8.270 nan 0.000 0.459 260 V N 3.723 123.374 119.914 -0.439 0.000 2.357 260 V HA 0.316 4.436 4.120 -0.000 0.000 0.284 260 V C -1.053 174.934 176.094 -0.179 0.000 1.018 260 V CA -0.670 61.530 62.300 -0.167 0.000 0.841 260 V CB 0.811 32.615 31.823 -0.033 0.000 0.991 260 V HN 0.629 nan 8.190 nan 0.000 0.437 261 W N 3.518 124.806 121.300 -0.020 0.000 2.512 261 W HA 0.648 5.308 4.660 -0.000 0.000 0.335 261 W C -0.204 176.322 176.519 0.011 0.000 1.088 261 W CA -1.164 56.160 57.345 -0.035 0.000 1.236 261 W CB 0.796 30.154 29.460 -0.171 0.000 1.307 261 W HN 0.199 nan 8.180 nan 0.000 0.567 262 V N 3.387 123.486 119.914 0.308 0.000 2.405 262 V HA -0.070 4.050 4.120 -0.000 0.000 0.264 262 V C 0.945 177.196 176.094 0.261 0.000 1.048 262 V CA 0.068 62.498 62.300 0.216 0.000 0.966 262 V CB 0.780 32.700 31.823 0.162 0.000 1.015 262 V HN 0.728 nan 8.190 nan 0.000 0.477 263 V N 5.781 125.807 119.914 0.188 0.000 2.407 263 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 263 V C 2.255 178.465 176.094 0.193 0.000 1.055 263 V CA 2.595 65.027 62.300 0.221 0.000 1.049 263 V CB -0.047 31.851 31.823 0.126 0.000 0.662 263 V HN 0.994 nan 8.190 nan 0.000 0.455 264 A N -0.980 121.911 122.820 0.118 0.000 1.874 264 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 264 A C 2.246 179.864 177.584 0.056 0.000 1.189 264 A CA 2.045 54.121 52.037 0.065 0.000 0.615 264 A CB -0.784 18.242 19.000 0.044 0.000 0.830 264 A HN 0.527 nan 8.150 nan 0.000 0.443 265 T N 0.519 115.123 114.554 0.085 0.000 3.088 265 T HA 0.044 4.394 4.350 -0.000 0.000 0.259 265 T C 0.818 175.574 174.700 0.092 0.000 1.122 265 T CA 0.764 62.906 62.100 0.069 0.000 1.095 265 T CB -0.235 68.677 68.868 0.073 0.000 0.930 265 T HN 0.777 nan 8.240 nan 0.000 0.508 266 K N 1.393 121.904 120.400 0.185 0.000 3.104 266 K HA -0.310 4.010 4.320 -0.000 0.000 0.285 266 K C -0.045 176.778 176.600 0.371 0.000 1.136 266 K CA 1.397 57.878 56.287 0.324 0.000 0.842 266 K CB -2.277 30.186 32.500 -0.060 0.000 1.217 266 K HN 0.735 nan 8.250 nan 0.000 0.467 267 E N 0.852 121.208 120.200 0.261 0.000 2.369 267 E HA 0.309 4.659 4.350 -0.000 0.000 0.255 267 E C 0.061 176.798 176.600 0.228 0.000 1.172 267 E CA -0.397 56.124 56.400 0.202 0.000 0.932 267 E CB 1.145 30.908 29.700 0.105 0.000 1.040 267 E HN 0.469 nan 8.360 nan 0.000 0.454 268 C N 1.870 121.206 119.300 0.061 0.000 2.346 268 C HA 0.489 4.949 4.460 -0.000 0.000 0.326 268 C C 0.933 175.846 174.990 -0.128 0.000 1.224 268 C CA -0.869 58.083 59.018 -0.110 0.000 1.408 268 C CB 1.125 28.530 27.740 -0.557 0.000 2.089 268 C HN 0.906 nan 8.230 nan 0.000 0.456 269 K N 2.177 122.531 120.400 -0.076 0.000 2.097 269 K HA 0.046 4.366 4.320 -0.000 0.000 0.206 269 K C 0.919 177.464 176.600 -0.091 0.000 1.049 269 K CA 1.706 57.964 56.287 -0.050 0.000 0.933 269 K CB 0.097 32.596 32.500 -0.002 0.000 0.717 269 K HN 0.940 nan 8.250 nan 0.000 0.442 270 A N 1.038 123.759 122.820 -0.165 0.000 2.486 270 A HA 0.386 4.706 4.320 -0.000 0.000 0.300 270 A C -1.476 175.932 177.584 -0.293 0.000 1.048 270 A CA -0.622 51.304 52.037 -0.185 0.000 0.696 270 A CB 1.722 20.632 19.000 -0.151 0.000 1.278 270 A HN 0.095 nan 8.150 nan 0.000 0.405 271 E N 2.103 122.153 120.200 -0.251 0.000 2.182 271 E HA 0.506 4.856 4.350 -0.000 0.000 0.258 271 E C -1.418 175.033 176.600 -0.248 0.000 0.879 271 E CA -0.402 55.830 56.400 -0.280 0.000 0.754 271 E CB 0.981 30.543 29.700 -0.230 0.000 1.162 271 E HN 0.640 nan 8.360 nan 0.000 0.419 272 L N 5.190 126.184 121.223 -0.383 0.000 2.255 272 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 272 L C 1.414 178.101 176.870 -0.304 0.000 1.046 272 L CA -0.579 53.937 54.840 -0.539 0.000 0.816 272 L CB 0.741 41.991 42.059 -1.348 0.000 1.197 272 L HN 0.449 nan 8.230 nan 0.000 0.427 273 R N 1.340 121.838 120.500 -0.002 0.000 2.128 273 R HA 0.049 4.389 4.340 -0.000 0.000 0.211 273 R C 0.592 176.989 176.300 0.162 0.000 1.067 273 R CA 0.596 56.732 56.100 0.060 0.000 1.010 273 R CB 0.379 30.704 30.300 0.041 0.000 0.922 273 R HN 0.606 nan 8.270 nan 0.000 0.457 274 E N 1.426 121.793 120.200 0.278 0.000 2.424 274 E HA 0.003 4.353 4.350 -0.000 0.000 0.237 274 E C -0.374 176.275 176.600 0.081 0.000 1.381 274 E CA 0.081 56.562 56.400 0.136 0.000 1.587 274 E CB -0.072 29.650 29.700 0.037 0.000 1.398 274 E HN 0.177 nan 8.360 nan 0.000 0.439 275 H N 0.601 119.764 119.070 0.156 0.000 2.472 275 H HA 0.270 4.826 4.556 -0.000 0.000 0.335 275 H C 1.097 176.449 175.328 0.039 0.000 1.136 275 H CA -0.211 55.891 56.048 0.090 0.000 1.264 275 H CB 1.091 30.907 29.762 0.089 0.000 1.486 275 H HN 0.097 nan 8.280 nan 0.000 0.517 276 R N 0.646 121.284 120.500 0.230 0.000 2.280 276 R HA 0.053 4.393 4.340 -0.000 0.000 0.195 276 R C 0.307 176.673 176.300 0.110 0.000 0.935 276 R CA 0.354 56.531 56.100 0.128 0.000 1.033 276 R CB 0.586 30.953 30.300 0.112 0.000 0.964 276 R HN 0.538 nan 8.270 nan 0.000 0.489 277 H N -1.094 117.946 119.070 -0.050 0.000 2.948 277 H HA 0.142 4.698 4.556 -0.000 0.000 0.315 277 H C -0.806 174.369 175.328 -0.254 0.000 1.360 277 H CA -0.702 55.254 56.048 -0.152 0.000 1.125 277 H CB 1.576 31.225 29.762 -0.189 0.000 1.844 277 H HN -0.286 nan 8.280 nan 0.000 0.529 278 V N 2.237 122.000 119.914 -0.253 0.000 2.843 278 V HA -0.042 4.077 4.120 -0.000 0.000 0.305 278 V C 0.402 176.295 176.094 -0.335 0.000 1.120 278 V CA 0.188 62.310 62.300 -0.297 0.000 1.254 278 V CB 0.108 31.712 31.823 -0.366 0.000 0.901 278 V HN 0.339 nan 8.190 nan 0.000 0.503 279 V N 4.063 123.777 119.914 -0.334 0.000 2.439 279 V HA 0.357 4.477 4.120 -0.000 0.000 0.282 279 V C 0.745 176.654 176.094 -0.309 0.000 1.039 279 V CA -0.422 61.667 62.300 -0.352 0.000 0.913 279 V CB 1.284 32.949 31.823 -0.264 0.000 0.983 279 V HN 0.951 nan 8.190 nan 0.000 0.460 280 E N 1.233 121.263 120.200 -0.283 0.000 2.473 280 E HA 0.220 4.570 4.350 -0.000 0.000 0.204 280 E C -0.316 176.186 176.600 -0.163 0.000 0.994 280 E CA 0.293 56.549 56.400 -0.240 0.000 0.945 280 E CB 1.133 30.698 29.700 -0.225 0.000 0.990 280 E HN 0.748 nan 8.360 nan 0.000 0.493 281 C N 0.710 119.924 119.300 -0.143 0.000 2.783 281 C HA 0.620 5.080 4.460 -0.000 0.000 0.312 281 C C -0.859 174.077 174.990 -0.091 0.000 1.182 281 C CA -0.713 58.246 59.018 -0.098 0.000 1.432 281 C CB 1.184 28.868 27.740 -0.093 0.000 1.933 281 C HN 0.149 nan 8.230 nan 0.000 0.473 282 I N 1.561 122.089 120.570 -0.070 0.000 2.752 282 I HA 0.662 4.832 4.170 -0.000 0.000 0.295 282 I C -0.459 175.635 176.117 -0.039 0.000 1.219 282 I CA -0.177 61.068 61.300 -0.092 0.000 1.030 282 I CB 2.011 39.919 38.000 -0.154 0.000 1.259 282 I HN 0.490 nan 8.210 nan 0.000 0.423 283 S N 2.553 118.226 115.700 -0.046 0.000 2.546 283 S HA 0.644 5.114 4.470 -0.000 0.000 0.274 283 S C -1.870 172.812 174.600 0.136 0.000 1.121 283 S CA -0.496 57.761 58.200 0.094 0.000 0.887 283 S CB 1.149 64.412 63.200 0.104 0.000 1.094 283 S HN 0.461 nan 8.310 nan 0.000 0.474 284 W N 2.133 123.552 121.300 0.198 0.000 2.375 284 W HA 0.701 5.361 4.660 -0.000 0.000 0.336 284 W C 0.393 177.085 176.519 0.288 0.000 1.160 284 W CA -0.579 56.898 57.345 0.219 0.000 1.266 284 W CB 0.693 30.231 29.460 0.131 0.000 1.195 284 W HN 0.744 nan 8.180 nan 0.000 0.599 285 A N 3.597 126.695 122.820 0.464 0.000 2.363 285 A HA 0.604 4.924 4.320 -0.000 0.000 0.270 285 A C -1.967 175.614 177.584 -0.006 0.000 1.121 285 A CA -0.883 51.130 52.037 -0.041 0.000 0.800 285 A CB -0.058 18.837 19.000 -0.175 0.000 1.052 285 A HN 0.501 nan 8.150 nan 0.000 0.493 286 P HA 0.201 nan 4.420 nan 0.000 0.315 286 P C -0.303 176.979 177.300 -0.031 0.000 1.370 286 P CA -0.333 62.752 63.100 -0.025 0.000 0.854 286 P CB 0.035 31.747 31.700 0.020 0.000 2.140 287 E N 0.637 120.830 120.200 -0.011 0.000 2.148 287 E HA 0.216 4.566 4.350 -0.000 0.000 0.308 287 E C -0.391 176.219 176.600 0.016 0.000 1.278 287 E CA 0.019 56.419 56.400 -0.001 0.000 1.368 287 E CB -1.088 28.607 29.700 -0.008 0.000 1.229 287 E HN 0.283 nan 8.360 nan 0.000 0.494 288 S N -0.152 115.590 115.700 0.069 0.000 2.762 288 S HA 0.036 4.506 4.470 -0.000 0.000 0.217 288 S C 0.453 175.243 174.600 0.317 0.000 0.752 288 S CA -0.520 57.824 58.200 0.240 0.000 1.029 288 S CB -0.271 63.029 63.200 0.166 0.000 1.502 288 S HN 0.134 nan 8.310 nan 0.000 0.510 289 S N 1.388 117.224 115.700 0.227 0.000 2.603 289 S HA 0.064 4.534 4.470 -0.000 0.000 0.229 289 S C 1.267 176.018 174.600 0.252 0.000 0.972 289 S CA 0.543 58.909 58.200 0.276 0.000 0.935 289 S CB -0.820 62.467 63.200 0.146 0.000 0.769 289 S HN 0.862 nan 8.310 nan 0.000 0.536 290 Y N 2.068 122.419 120.300 0.085 0.000 2.274 290 Y HA -0.156 4.394 4.550 -0.000 0.000 0.290 290 Y C 2.237 178.168 175.900 0.052 0.000 1.145 290 Y CA 1.066 59.195 58.100 0.048 0.000 1.203 290 Y CB -0.988 37.473 38.460 0.001 0.000 0.984 290 Y HN 0.323 nan 8.280 nan 0.000 0.533 291 S N 0.144 115.265 115.700 -0.966 0.000 2.421 291 S HA -0.370 4.100 4.470 -0.000 0.000 0.239 291 S C 2.081 176.439 174.600 -0.403 0.000 1.054 291 S CA 1.674 59.393 58.200 -0.803 0.000 1.035 291 S CB -1.304 61.804 63.200 -0.152 0.000 0.840 291 S HN 0.662 nan 8.310 nan 0.000 0.475 292 S N 1.715 117.278 115.700 -0.228 0.000 2.426 292 S HA -0.278 4.192 4.470 -0.000 0.000 0.259 292 S C 1.504 176.026 174.600 -0.131 0.000 1.096 292 S CA 1.859 59.988 58.200 -0.119 0.000 1.219 292 S CB -0.984 62.228 63.200 0.020 0.000 1.124 292 S HN 0.655 nan 8.310 nan 0.000 0.436 293 I N 0.786 121.274 120.570 -0.136 0.000 2.850 293 I HA -0.450 3.720 4.170 -0.000 0.000 0.221 293 I C 2.468 178.524 176.117 -0.101 0.000 0.864 293 I CA 2.273 63.507 61.300 -0.109 0.000 1.196 293 I CB -0.482 37.443 38.000 -0.125 0.000 0.926 293 I HN 0.579 nan 8.210 nan 0.000 0.373 294 S N -0.949 114.668 115.700 -0.138 0.000 2.402 294 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 294 S C 1.062 175.618 174.600 -0.074 0.000 1.021 294 S CA 1.228 59.370 58.200 -0.097 0.000 0.974 294 S CB -0.007 63.138 63.200 -0.091 0.000 0.800 294 S HN 0.580 nan 8.310 nan 0.000 0.484 295 E N -0.101 120.047 120.200 -0.087 0.000 2.908 295 E HA 0.545 4.895 4.350 -0.000 0.000 0.291 295 E C -0.850 175.716 176.600 -0.057 0.000 1.154 295 E CA 0.031 56.388 56.400 -0.071 0.000 0.784 295 E CB 1.203 30.851 29.700 -0.087 0.000 1.500 295 E HN 0.419 nan 8.360 nan 0.000 0.382 296 A N 2.108 124.905 122.820 -0.037 0.000 2.545 296 A HA 0.251 4.571 4.320 -0.000 0.000 0.263 296 A C 0.776 178.358 177.584 -0.002 0.000 1.202 296 A CA -0.033 51.995 52.037 -0.014 0.000 0.959 296 A CB 0.443 19.437 19.000 -0.011 0.000 1.124 296 A HN 0.351 nan 8.150 nan 0.000 0.543 297 T N -1.515 113.034 114.554 -0.009 0.000 2.914 297 T HA 0.639 4.989 4.350 -0.000 0.000 0.313 297 T C 1.373 176.073 174.700 0.000 0.000 1.137 297 T CA 0.429 62.527 62.100 -0.004 0.000 0.946 297 T CB 0.755 69.618 68.868 -0.008 0.000 1.558 297 T HN 1.305 nan 8.240 nan 0.000 0.565 298 G N -0.391 108.409 108.800 -0.000 0.000 1.819 298 G HA2 0.140 4.100 3.960 -0.000 0.000 0.217 298 G HA3 0.140 4.100 3.960 -0.000 0.000 0.217 298 G C -0.099 174.803 174.900 0.004 0.000 1.982 298 G CA 0.217 45.318 45.100 0.003 0.000 1.468 298 G HN 1.052 nan 8.290 nan 0.000 0.474 299 S N -0.025 115.680 115.700 0.008 0.000 2.608 299 S HA 0.669 5.139 4.470 -0.000 0.000 0.285 299 S C 0.061 174.667 174.600 0.010 0.000 1.108 299 S CA 1.311 59.515 58.200 0.007 0.000 0.858 299 S CB 0.697 63.901 63.200 0.006 0.000 1.077 299 S HN 2.448 nan 8.310 nan 0.000 0.450 309 P HA 0.752 nan 4.420 nan 0.000 0.296 309 P C -1.461 175.734 177.300 -0.175 0.000 1.301 309 P CA -0.626 62.266 63.100 -0.347 0.000 0.862 309 P CB 1.364 33.078 31.700 0.025 0.000 1.046 310 F N 1.952 122.061 119.950 0.264 0.000 2.556 310 F HA 0.558 5.085 4.527 -0.000 0.000 0.314 310 F C 0.299 176.220 175.800 0.202 0.000 1.106 310 F CA -1.144 56.977 58.000 0.201 0.000 0.911 310 F CB 2.595 41.684 39.000 0.147 0.000 1.190 310 F HN 0.176 nan 8.300 nan 0.000 0.448 311 L N 3.172 124.562 121.223 0.279 0.000 2.376 311 L HA 0.765 5.105 4.340 -0.000 0.000 0.258 311 L C -1.964 174.993 176.870 0.143 0.000 1.013 311 L CA -0.979 53.886 54.840 0.041 0.000 0.822 311 L CB 2.648 44.361 42.059 -0.576 0.000 1.388 311 L HN 0.585 nan 8.230 nan 0.000 0.413 312 L N 1.864 123.114 121.223 0.044 0.000 2.325 312 L HA 0.657 4.997 4.340 -0.000 0.000 0.278 312 L C -0.172 176.709 176.870 0.018 0.000 1.023 312 L CA -0.614 54.244 54.840 0.030 0.000 0.811 312 L CB 1.804 43.763 42.059 -0.167 0.000 1.249 312 L HN 0.794 nan 8.230 nan 0.000 0.431 313 S N 0.285 116.076 115.700 0.152 0.000 2.503 313 S HA 0.829 5.299 4.470 -0.000 0.000 0.301 313 S C -0.130 174.522 174.600 0.088 0.000 1.087 313 S CA -0.744 57.533 58.200 0.129 0.000 1.042 313 S CB 2.037 65.438 63.200 0.335 0.000 1.043 313 S HN 0.819 nan 8.310 nan 0.000 0.489 314 G N 0.139 108.914 108.800 -0.041 0.000 2.452 314 G HA2 0.640 4.600 3.960 -0.000 0.000 0.324 314 G HA3 0.640 4.600 3.960 -0.000 0.000 0.324 314 G C -0.729 174.050 174.900 -0.201 0.000 1.214 314 G CA -0.628 44.410 45.100 -0.103 0.000 0.947 314 G HN 0.853 nan 8.290 nan 0.000 0.478 315 S N 0.439 115.992 115.700 -0.245 0.000 2.794 315 S HA 0.469 4.939 4.470 -0.000 0.000 0.299 315 S C 0.817 175.236 174.600 -0.301 0.000 1.179 315 S CA -0.798 57.168 58.200 -0.389 0.000 0.838 315 S CB 1.399 64.133 63.200 -0.777 0.000 1.206 315 S HN 0.493 nan 8.310 nan 0.000 0.523 316 R N 0.288 120.537 120.500 -0.419 0.000 2.297 316 R HA 0.116 4.456 4.340 -0.000 0.000 0.197 316 R C 0.422 176.500 176.300 -0.370 0.000 0.943 316 R CA 0.277 56.003 56.100 -0.625 0.000 1.038 316 R CB -0.316 29.246 30.300 -1.230 0.000 0.957 316 R HN 0.560 nan 8.270 nan 0.000 0.484 317 D N 1.939 122.223 120.400 -0.193 0.000 2.191 317 D HA -0.204 4.436 4.640 -0.000 0.000 0.195 317 D C 0.639 176.940 176.300 0.001 0.000 1.003 317 D CA 1.367 55.344 54.000 -0.039 0.000 0.867 317 D CB 0.037 40.877 40.800 0.067 0.000 0.926 317 D HN 0.171 nan 8.370 nan 0.000 0.450 318 K N -1.794 118.607 120.400 0.003 0.000 3.512 318 K HA -0.137 4.183 4.320 -0.000 0.000 0.309 318 K C -0.215 176.422 176.600 0.062 0.000 1.350 318 K CA 1.119 57.443 56.287 0.061 0.000 0.960 318 K CB -2.388 30.167 32.500 0.091 0.000 1.290 318 K HN 0.394 nan 8.250 nan 0.000 0.454 319 T N -0.813 113.766 114.554 0.042 0.000 2.829 319 T HA 0.727 5.077 4.350 -0.000 0.000 0.280 319 T C 0.102 174.806 174.700 0.008 0.000 0.999 319 T CA -0.937 61.179 62.100 0.026 0.000 0.983 319 T CB 1.867 70.769 68.868 0.056 0.000 0.968 319 T HN 0.174 nan 8.240 nan 0.000 0.446 320 I N 3.015 123.483 120.570 -0.170 0.000 2.321 320 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 320 I C 0.525 176.505 176.117 -0.229 0.000 0.998 320 I CA -0.847 60.323 61.300 -0.217 0.000 1.227 320 I CB 1.171 38.883 38.000 -0.480 0.000 1.368 320 I HN 0.501 nan 8.210 nan 0.000 0.466 321 K N 6.525 126.843 120.400 -0.138 0.000 2.095 321 K HA 0.637 4.957 4.320 -0.000 0.000 0.252 321 K C -0.641 175.793 176.600 -0.276 0.000 0.977 321 K CA -0.823 55.266 56.287 -0.331 0.000 0.900 321 K CB 1.855 33.996 32.500 -0.598 0.000 1.060 321 K HN 0.470 nan 8.250 nan 0.000 0.449 322 M N 1.666 121.013 119.600 -0.421 0.000 2.383 322 M HA 0.346 4.826 4.480 -0.000 0.000 0.325 322 M C -1.703 174.420 176.300 -0.295 0.000 1.092 322 M CA -0.559 54.606 55.300 -0.226 0.000 0.961 322 M CB 1.285 33.750 32.600 -0.225 0.000 1.672 322 M HN 0.547 nan 8.290 nan 0.000 0.438 323 W N 1.544 122.802 121.300 -0.069 0.000 2.819 323 W HA 0.407 5.067 4.660 -0.000 0.000 0.337 323 W C -0.403 176.185 176.519 0.116 0.000 1.077 323 W CA -0.750 56.578 57.345 -0.028 0.000 1.226 323 W CB 0.734 30.160 29.460 -0.057 0.000 1.419 323 W HN 0.458 nan 8.180 nan 0.000 0.502 324 D N 1.503 122.125 120.400 0.369 0.000 2.349 324 D HA 0.215 4.855 4.640 -0.000 0.000 0.232 324 D C 0.553 177.033 176.300 0.300 0.000 1.071 324 D CA -0.427 53.861 54.000 0.481 0.000 0.832 324 D CB 2.116 43.219 40.800 0.505 0.000 1.086 324 D HN 0.288 nan 8.370 nan 0.000 0.504 325 V N 3.051 123.108 119.914 0.240 0.000 2.407 325 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 325 V C 2.705 178.858 176.094 0.098 0.000 1.041 325 V CA 1.551 63.933 62.300 0.137 0.000 1.040 325 V CB -1.331 30.563 31.823 0.119 0.000 0.671 325 V HN 0.715 nan 8.190 nan 0.000 0.455 326 S N 1.883 117.639 115.700 0.093 0.000 2.402 326 S HA -0.276 4.194 4.470 -0.000 0.000 0.233 326 S C 1.983 176.619 174.600 0.060 0.000 1.030 326 S CA 2.238 60.475 58.200 0.061 0.000 1.003 326 S CB -0.977 62.252 63.200 0.048 0.000 0.813 326 S HN 0.817 nan 8.310 nan 0.000 0.477 327 T N -2.788 111.816 114.554 0.084 0.000 3.042 327 T HA 0.462 4.812 4.350 -0.000 0.000 0.245 327 T C 1.669 176.417 174.700 0.080 0.000 1.029 327 T CA 1.009 63.153 62.100 0.072 0.000 1.120 327 T CB -0.502 68.412 68.868 0.076 0.000 0.917 327 T HN 1.411 nan 8.240 nan 0.000 0.467 328 G N 1.921 110.792 108.800 0.118 0.000 2.137 328 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.237 328 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.237 328 G C -0.073 174.950 174.900 0.206 0.000 1.002 328 G CA 0.208 45.396 45.100 0.148 0.000 0.702 328 G HN 0.504 nan 8.290 nan 0.000 0.515 329 M N 0.195 119.889 119.600 0.156 0.000 2.274 329 M HA 0.458 4.938 4.480 -0.000 0.000 0.344 329 M C 1.218 177.543 176.300 0.042 0.000 1.161 329 M CA -1.929 53.420 55.300 0.081 0.000 1.126 329 M CB 0.688 33.301 32.600 0.021 0.000 1.522 329 M HN 0.423 nan 8.290 nan 0.000 0.461 330 C N 4.330 123.507 119.300 -0.205 0.000 2.644 330 C HA 0.288 4.748 4.460 -0.000 0.000 0.417 330 C C 1.572 176.338 174.990 -0.374 0.000 1.304 330 C CA -0.431 58.207 59.018 -0.633 0.000 2.035 330 C CB -0.464 26.694 27.740 -0.971 0.000 2.673 330 C HN 0.877 nan 8.230 nan 0.000 0.602 331 L N 3.360 124.353 121.223 -0.383 0.000 2.453 331 L HA 0.269 4.609 4.340 -0.000 0.000 0.190 331 L C 1.015 177.741 176.870 -0.239 0.000 1.093 331 L CA 0.706 55.396 54.840 -0.250 0.000 0.834 331 L CB -0.593 41.331 42.059 -0.226 0.000 1.090 331 L HN 0.685 nan 8.230 nan 0.000 0.489 332 M N -1.165 118.273 119.600 -0.270 0.000 2.826 332 M HA 0.397 4.877 4.480 -0.000 0.000 0.288 332 M C -0.811 175.321 176.300 -0.281 0.000 1.141 332 M CA -0.316 54.857 55.300 -0.212 0.000 0.816 332 M CB 2.085 34.606 32.600 -0.133 0.000 1.704 332 M HN -0.208 nan 8.290 nan 0.000 0.497 333 T N 1.982 116.413 114.554 -0.204 0.000 3.829 333 T HA 0.370 4.720 4.350 -0.000 0.000 0.332 333 T C -1.030 173.595 174.700 -0.124 0.000 0.845 333 T CA -0.612 61.361 62.100 -0.213 0.000 1.010 333 T CB 0.510 69.257 68.868 -0.201 0.000 1.051 333 T HN 0.418 nan 8.240 nan 0.000 0.465 334 L N 3.126 124.240 121.223 -0.182 0.000 2.295 334 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 334 L C 0.084 176.952 176.870 -0.004 0.000 1.079 334 L CA -0.853 53.926 54.840 -0.102 0.000 0.830 334 L CB 0.548 42.248 42.059 -0.599 0.000 1.200 334 L HN 0.334 nan 8.230 nan 0.000 0.438 335 V N 3.485 123.528 119.914 0.215 0.000 2.334 335 V HA 0.572 4.692 4.120 -0.000 0.000 0.267 335 V C 0.743 177.066 176.094 0.382 0.000 1.040 335 V CA -0.151 62.276 62.300 0.212 0.000 0.866 335 V CB 0.560 32.450 31.823 0.112 0.000 1.019 335 V HN 0.958 nan 8.190 nan 0.000 0.468 336 G N 3.274 112.390 108.800 0.526 0.000 3.340 336 G HA2 0.415 4.375 3.960 -0.000 0.000 0.176 336 G HA3 0.415 4.375 3.960 -0.000 0.000 0.176 336 G C -0.045 175.100 174.900 0.409 0.000 1.103 336 G CA -0.599 44.861 45.100 0.601 0.000 0.779 336 G HN 0.647 nan 8.290 nan 0.000 0.673 337 H N -0.413 118.790 119.070 0.221 0.000 2.174 337 H HA 0.212 4.768 4.556 -0.000 0.000 0.336 337 H C 0.009 175.394 175.328 0.095 0.000 1.810 337 H CA 0.102 56.219 56.048 0.114 0.000 1.416 337 H CB 0.754 30.565 29.762 0.083 0.000 1.688 337 H HN 0.278 nan 8.280 nan 0.000 0.576 338 D N -1.534 118.997 120.400 0.218 0.000 2.379 338 D HA 0.151 4.791 4.640 -0.000 0.000 0.208 338 D C 0.001 176.344 176.300 0.071 0.000 1.065 338 D CA 0.322 54.391 54.000 0.113 0.000 0.848 338 D CB 0.454 41.305 40.800 0.085 0.000 0.949 338 D HN 0.343 nan 8.370 nan 0.000 0.509 339 N N -1.513 117.231 118.700 0.074 0.000 3.316 339 N HA 0.193 4.933 4.740 -0.000 0.000 0.300 339 N C -1.288 174.297 175.510 0.125 0.000 1.567 339 N CA -0.867 52.199 53.050 0.025 0.000 0.821 339 N CB 0.841 39.262 38.487 -0.110 0.000 1.748 339 N HN -0.211 nan 8.380 nan 0.000 0.603 340 W N 1.337 122.536 121.300 -0.168 0.000 2.293 340 W HA 0.123 4.783 4.660 -0.000 0.000 0.342 340 W C -0.275 176.155 176.519 -0.148 0.000 1.274 340 W CA -0.624 56.608 57.345 -0.189 0.000 1.290 340 W CB -0.477 28.829 29.460 -0.256 0.000 1.176 340 W HN -0.004 nan 8.180 nan 0.000 0.570 341 V N 6.366 126.322 119.914 0.070 0.000 2.432 341 V HA 0.278 4.398 4.120 -0.000 0.000 0.275 341 V C 1.075 177.157 176.094 -0.020 0.000 1.043 341 V CA -0.727 61.575 62.300 0.003 0.000 0.925 341 V CB 1.187 32.980 31.823 -0.050 0.000 0.985 341 V HN 0.466 nan 8.190 nan 0.000 0.466 342 R N 2.959 123.456 120.500 -0.005 0.000 2.279 342 R HA 0.334 4.674 4.340 -0.000 0.000 0.195 342 R C 0.708 176.997 176.300 -0.019 0.000 0.905 342 R CA 0.565 56.658 56.100 -0.010 0.000 1.044 342 R CB 0.955 31.265 30.300 0.017 0.000 1.056 342 R HN 0.758 nan 8.270 nan 0.000 0.535 343 G N -0.076 108.713 108.800 -0.018 0.000 2.659 343 G HA2 0.542 4.502 3.960 -0.000 0.000 0.296 343 G HA3 0.542 4.502 3.960 -0.000 0.000 0.296 343 G C -1.525 173.353 174.900 -0.036 0.000 1.369 343 G CA -0.316 44.777 45.100 -0.011 0.000 0.937 343 G HN -0.096 nan 8.290 nan 0.000 0.485 344 V N 1.723 121.614 119.914 -0.038 0.000 2.671 344 V HA 0.427 4.547 4.120 -0.000 0.000 0.292 344 V C -0.617 175.429 176.094 -0.079 0.000 1.115 344 V CA -0.464 61.776 62.300 -0.099 0.000 0.918 344 V CB 1.294 33.032 31.823 -0.143 0.000 1.036 344 V HN 0.699 nan 8.190 nan 0.000 0.445 345 L N 3.910 125.075 121.223 -0.097 0.000 2.354 345 L HA 0.664 5.004 4.340 -0.000 0.000 0.264 345 L C -1.194 175.592 176.870 -0.139 0.000 1.008 345 L CA -0.623 54.195 54.840 -0.035 0.000 0.819 345 L CB 2.845 44.939 42.059 0.059 0.000 1.339 345 L HN 0.452 nan 8.230 nan 0.000 0.420 346 F N 0.082 120.048 119.950 0.026 0.000 2.415 346 F HA 0.318 4.845 4.527 -0.000 0.000 0.348 346 F C 0.696 176.494 175.800 -0.003 0.000 1.119 346 F CA -0.405 57.612 58.000 0.028 0.000 1.069 346 F CB 1.102 40.136 39.000 0.058 0.000 1.124 346 F HN 0.469 nan 8.300 nan 0.000 0.472 347 H N 1.630 120.744 119.070 0.075 0.000 2.929 347 H HA -0.048 4.508 4.556 -0.000 0.000 0.358 347 H C 1.192 176.505 175.328 -0.025 0.000 1.111 347 H CA 0.623 56.531 56.048 -0.234 0.000 1.409 347 H CB 1.033 30.765 29.762 -0.050 0.000 1.373 347 H HN 0.783 nan 8.280 nan 0.000 0.610 348 S N 2.303 118.203 115.700 0.333 0.000 2.380 348 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 348 S C 1.897 176.606 174.600 0.182 0.000 1.043 348 S CA 1.073 59.455 58.200 0.304 0.000 1.038 348 S CB -0.604 62.827 63.200 0.384 0.000 0.872 348 S HN 0.854 nan 8.310 nan 0.000 0.456 349 G N 0.717 109.603 108.800 0.143 0.000 2.630 349 G HA2 0.370 4.330 3.960 -0.000 0.000 0.195 349 G HA3 0.370 4.330 3.960 -0.000 0.000 0.195 349 G C 0.838 175.745 174.900 0.011 0.000 1.493 349 G CA 0.743 45.817 45.100 -0.042 0.000 0.890 349 G HN 1.013 nan 8.290 nan 0.000 0.475 350 G N -1.625 107.180 108.800 0.009 0.000 4.541 350 G HA2 0.001 3.961 3.960 -0.000 0.000 0.221 350 G HA3 0.001 3.961 3.960 -0.000 0.000 0.221 350 G C 0.949 176.009 174.900 0.265 0.000 0.774 350 G CA 0.693 45.953 45.100 0.266 0.000 1.044 350 G HN 0.465 nan 8.290 nan 0.000 0.768 351 K N -0.260 119.990 120.400 -0.250 0.000 1.991 351 K HA 0.103 4.423 4.320 -0.000 0.000 0.212 351 K C 0.575 176.880 176.600 -0.491 0.000 1.049 351 K CA 1.156 56.981 56.287 -0.770 0.000 0.932 351 K CB -0.053 31.445 32.500 -1.669 0.000 0.717 351 K HN 0.406 nan 8.250 nan 0.000 0.441 352 F N -0.577 119.596 119.950 0.372 0.000 2.661 352 F HA 0.529 5.056 4.527 -0.000 0.000 0.347 352 F C -0.057 176.001 175.800 0.431 0.000 1.086 352 F CA -1.445 56.823 58.000 0.446 0.000 1.016 352 F CB 1.263 40.459 39.000 0.326 0.000 1.368 352 F HN -0.236 nan 8.300 nan 0.000 0.505 353 I N 2.247 123.124 120.570 0.512 0.000 2.499 353 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 353 I C -1.198 175.051 176.117 0.220 0.000 1.048 353 I CA -0.510 60.864 61.300 0.125 0.000 1.062 353 I CB 1.866 39.766 38.000 -0.168 0.000 1.238 353 I HN 0.244 nan 8.210 nan 0.000 0.426 354 L N 4.885 126.168 121.223 0.100 0.000 2.344 354 L HA 0.660 5.000 4.340 -0.000 0.000 0.272 354 L C 0.138 177.056 176.870 0.081 0.000 1.035 354 L CA -0.291 54.641 54.840 0.153 0.000 0.807 354 L CB 1.858 43.994 42.059 0.129 0.000 1.237 354 L HN 0.681 nan 8.230 nan 0.000 0.442 355 S N 1.137 116.916 115.700 0.130 0.000 2.671 355 S HA 0.795 5.265 4.470 -0.000 0.000 0.277 355 S C -0.877 173.745 174.600 0.036 0.000 1.165 355 S CA -0.623 57.606 58.200 0.048 0.000 0.822 355 S CB 2.038 65.242 63.200 0.007 0.000 1.150 355 S HN 0.966 nan 8.310 nan 0.000 0.479 356 C N 0.539 119.844 119.300 0.009 0.000 3.284 356 C HA 1.008 5.468 4.460 -0.000 0.000 0.338 356 C C -0.498 174.499 174.990 0.012 0.000 1.237 356 C CA 0.281 59.302 59.018 0.006 0.000 1.276 356 C CB 0.497 28.253 27.740 0.027 0.000 1.601 356 C HN 2.098 nan 8.230 nan 0.000 0.494 357 A N 1.536 124.372 122.820 0.026 0.000 2.564 357 A HA 0.715 5.035 4.320 -0.000 0.000 0.291 357 A C -0.303 177.316 177.584 0.059 0.000 1.102 357 A CA -0.151 51.907 52.037 0.034 0.000 0.660 357 A CB 0.580 19.597 19.000 0.028 0.000 1.283 357 A HN 0.806 nan 8.150 nan 0.000 0.430 358 D N 0.879 121.279 120.400 -0.001 0.000 2.390 358 D HA 0.082 4.722 4.640 -0.000 0.000 0.235 358 D C -0.355 175.996 176.300 0.085 0.000 1.040 358 D CA 1.216 55.169 54.000 -0.078 0.000 0.923 358 D CB -0.195 40.238 40.800 -0.613 0.000 0.886 358 D HN 0.560 nan 8.370 nan 0.000 0.532 359 D N -0.594 119.857 120.400 0.084 0.000 2.518 359 D HA 0.064 4.704 4.640 -0.000 0.000 0.230 359 D C -0.075 176.292 176.300 0.111 0.000 1.138 359 D CA -0.722 53.337 54.000 0.098 0.000 0.964 359 D CB 0.196 41.050 40.800 0.091 0.000 1.011 359 D HN -0.110 nan 8.370 nan 0.000 0.517 360 K N 0.683 121.170 120.400 0.145 0.000 3.953 360 K HA -0.229 4.091 4.320 -0.000 0.000 0.264 360 K C -0.147 176.524 176.600 0.119 0.000 0.743 360 K CA 0.570 56.948 56.287 0.152 0.000 0.528 360 K CB -1.482 31.087 32.500 0.114 0.000 1.880 360 K HN 0.399 nan 8.250 nan 0.000 0.439 361 T N 0.724 115.328 114.554 0.084 0.000 2.909 361 T HA 0.529 4.879 4.350 -0.000 0.000 0.299 361 T C -1.604 173.062 174.700 -0.056 0.000 1.073 361 T CA -0.980 61.121 62.100 0.001 0.000 0.999 361 T CB 1.351 70.213 68.868 -0.010 0.000 1.098 361 T HN 0.331 nan 8.240 nan 0.000 0.477 362 L N 3.660 124.801 121.223 -0.136 0.000 2.381 362 L HA 0.863 5.203 4.340 -0.000 0.000 0.274 362 L C -1.110 175.653 176.870 -0.178 0.000 0.988 362 L CA -0.438 54.305 54.840 -0.161 0.000 0.824 362 L CB 1.334 43.244 42.059 -0.248 0.000 1.263 362 L HN 0.520 nan 8.230 nan 0.000 0.410 363 R N 3.712 124.140 120.500 -0.120 0.000 2.562 363 R HA 0.789 5.129 4.340 -0.000 0.000 0.298 363 R C -1.202 175.103 176.300 0.008 0.000 0.961 363 R CA -0.845 55.174 56.100 -0.134 0.000 0.881 363 R CB 2.151 32.306 30.300 -0.242 0.000 1.159 363 R HN 0.457 nan 8.270 nan 0.000 0.450 364 V N 2.665 122.515 119.914 -0.107 0.000 2.370 364 V HA 0.352 4.472 4.120 -0.000 0.000 0.279 364 V C -0.946 175.111 176.094 -0.061 0.000 1.029 364 V CA -0.604 61.700 62.300 0.008 0.000 0.870 364 V CB 0.707 32.476 31.823 -0.090 0.000 0.984 364 V HN 0.625 nan 8.190 nan 0.000 0.451 365 W N 2.589 123.949 121.300 0.100 0.000 2.429 365 W HA 0.463 5.123 4.660 -0.000 0.000 0.314 365 W C -0.001 176.707 176.519 0.316 0.000 1.062 365 W CA -0.778 56.658 57.345 0.152 0.000 1.211 365 W CB 0.990 30.511 29.460 0.103 0.000 1.305 365 W HN 0.442 nan 8.180 nan 0.000 0.476 366 D N 2.871 123.535 120.400 0.440 0.000 2.479 366 D HA 0.041 4.681 4.640 -0.000 0.000 0.218 366 D C 0.601 177.142 176.300 0.401 0.000 1.131 366 D CA -0.523 53.758 54.000 0.468 0.000 0.916 366 D CB 0.155 41.127 40.800 0.286 0.000 1.022 366 D HN 0.479 nan 8.370 nan 0.000 0.515 367 Y N 1.965 122.428 120.300 0.273 0.000 2.583 367 Y HA 0.137 4.687 4.550 -0.000 0.000 0.293 367 Y C 1.120 177.081 175.900 0.101 0.000 1.157 367 Y CA -0.449 57.752 58.100 0.168 0.000 1.315 367 Y CB -0.083 38.450 38.460 0.121 0.000 1.021 367 Y HN 0.050 nan 8.280 nan 0.000 0.536 368 K N 3.959 124.228 120.400 -0.219 0.000 2.382 368 K HA -0.098 4.222 4.320 -0.000 0.000 0.286 368 K C -0.018 176.587 176.600 0.009 0.000 1.062 368 K CA 0.704 56.911 56.287 -0.133 0.000 1.000 368 K CB -0.396 32.040 32.500 -0.106 0.000 0.954 368 K HN 0.821 nan 8.250 nan 0.000 0.470 369 N N 3.973 122.679 118.700 0.009 0.000 2.776 369 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 369 N C -0.329 175.224 175.510 0.071 0.000 1.111 369 N CA 0.973 54.043 53.050 0.033 0.000 0.711 369 N CB -1.195 37.306 38.487 0.024 0.000 1.065 369 N HN 0.922 nan 8.380 nan 0.000 0.556 370 K N -1.375 119.095 120.400 0.116 0.000 3.290 370 K HA -0.270 4.050 4.320 -0.000 0.000 0.309 370 K C 0.271 176.984 176.600 0.188 0.000 1.207 370 K CA 1.758 58.145 56.287 0.166 0.000 0.939 370 K CB -0.554 32.009 32.500 0.105 0.000 1.230 370 K HN 0.588 nan 8.250 nan 0.000 0.428 371 R N 0.386 120.958 120.500 0.120 0.000 2.594 371 R HA 0.084 4.424 4.340 -0.000 0.000 0.272 371 R C 0.304 176.601 176.300 -0.006 0.000 1.074 371 R CA 0.083 56.209 56.100 0.042 0.000 1.105 371 R CB 0.839 31.146 30.300 0.012 0.000 1.008 371 R HN 0.296 nan 8.270 nan 0.000 0.472 372 C N 6.980 126.153 119.300 -0.211 0.000 2.192 372 C HA 0.212 4.672 4.460 -0.000 0.000 0.337 372 C C 1.722 176.514 174.990 -0.331 0.000 1.103 372 C CA -0.793 57.910 59.018 -0.524 0.000 1.581 372 C CB -1.279 25.876 27.740 -0.975 0.000 2.070 372 C HN 1.012 nan 8.230 nan 0.000 0.485 373 M N 3.122 122.591 119.600 -0.219 0.000 2.374 373 M HA 0.105 4.585 4.480 -0.000 0.000 0.264 373 M C 0.620 176.812 176.300 -0.180 0.000 1.067 373 M CA 1.381 56.582 55.300 -0.164 0.000 1.103 373 M CB -0.267 32.255 32.600 -0.130 0.000 1.402 373 M HN 0.639 nan 8.290 nan 0.000 0.444 374 K N -0.470 119.804 120.400 -0.210 0.000 2.533 374 K HA 0.563 4.883 4.320 -0.000 0.000 0.284 374 K C -1.511 175.004 176.600 -0.141 0.000 1.025 374 K CA -0.654 55.537 56.287 -0.159 0.000 0.900 374 K CB 2.269 34.684 32.500 -0.141 0.000 1.519 374 K HN -0.004 nan 8.250 nan 0.000 0.432 375 T N 1.619 116.118 114.554 -0.092 0.000 3.172 375 T HA 0.391 4.741 4.350 -0.000 0.000 0.320 375 T C -1.437 173.221 174.700 -0.071 0.000 1.085 375 T CA -0.703 61.373 62.100 -0.039 0.000 1.052 375 T CB 0.566 69.471 68.868 0.061 0.000 1.107 375 T HN 0.371 nan 8.240 nan 0.000 0.458 376 L N 3.544 124.692 121.223 -0.125 0.000 2.313 376 L HA 0.518 4.858 4.340 -0.000 0.000 0.283 376 L C -0.359 176.437 176.870 -0.123 0.000 1.013 376 L CA -1.204 53.538 54.840 -0.164 0.000 0.816 376 L CB 1.132 42.961 42.059 -0.383 0.000 1.236 376 L HN 0.596 nan 8.230 nan 0.000 0.419 377 N N 2.168 120.841 118.700 -0.045 0.000 2.420 377 N HA 0.332 5.072 4.740 -0.000 0.000 0.262 377 N C 0.444 175.956 175.510 0.003 0.000 1.144 377 N CA -0.268 52.779 53.050 -0.006 0.000 0.952 377 N CB 1.697 40.200 38.487 0.027 0.000 1.081 377 N HN 0.698 nan 8.380 nan 0.000 0.480 378 A N 2.183 124.994 122.820 -0.015 0.000 1.963 378 A HA 0.111 4.431 4.320 -0.000 0.000 0.207 378 A C 0.344 177.848 177.584 -0.134 0.000 1.243 378 A CA 0.719 52.746 52.037 -0.017 0.000 0.728 378 A CB -0.002 18.917 19.000 -0.134 0.000 0.895 378 A HN 0.671 nan 8.150 nan 0.000 0.467 379 H N -1.132 118.039 119.070 0.169 0.000 2.946 379 H HA 0.311 4.867 4.556 -0.000 0.000 0.365 379 H C -0.452 174.924 175.328 0.079 0.000 1.197 379 H CA -0.276 55.849 56.048 0.128 0.000 1.131 379 H CB 1.197 31.032 29.762 0.121 0.000 1.849 379 H HN 0.422 nan 8.280 nan 0.000 0.555 380 E N 0.272 120.592 120.200 0.200 0.000 2.465 380 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 380 E C 0.186 176.826 176.600 0.066 0.000 1.053 380 E CA 0.287 56.745 56.400 0.096 0.000 0.869 380 E CB 0.822 30.558 29.700 0.060 0.000 0.977 380 E HN 0.292 nan 8.360 nan 0.000 0.483 381 H N -0.247 118.810 119.070 -0.022 0.000 2.990 381 H HA 0.193 4.749 4.556 -0.000 0.000 0.336 381 H C -0.715 174.546 175.328 -0.111 0.000 1.306 381 H CA -1.726 54.208 56.048 -0.189 0.000 1.118 381 H CB 0.814 30.404 29.762 -0.286 0.000 1.856 381 H HN -0.169 nan 8.280 nan 0.000 0.538 382 F N 0.337 120.550 119.950 0.440 0.000 2.641 382 F HA 0.077 4.604 4.527 -0.000 0.000 0.350 382 F C 0.872 176.704 175.800 0.053 0.000 1.120 382 F CA 0.055 58.147 58.000 0.154 0.000 1.348 382 F CB -0.436 38.620 39.000 0.092 0.000 1.005 382 F HN 0.021 nan 8.300 nan 0.000 0.621 383 V N 1.794 121.858 119.914 0.251 0.000 2.398 383 V HA 0.249 4.369 4.120 -0.000 0.000 0.286 383 V C 0.433 176.580 176.094 0.088 0.000 1.026 383 V CA -0.412 61.960 62.300 0.121 0.000 0.868 383 V CB 1.340 33.268 31.823 0.175 0.000 0.982 383 V HN 0.965 nan 8.190 nan 0.000 0.443 384 T N 1.198 115.770 114.554 0.029 0.000 3.040 384 T HA 0.157 4.507 4.350 -0.000 0.000 0.252 384 T C 0.488 175.198 174.700 0.017 0.000 1.064 384 T CA 0.633 62.748 62.100 0.025 0.000 1.110 384 T CB 0.189 69.054 68.868 -0.005 0.000 0.921 384 T HN 0.789 nan 8.240 nan 0.000 0.480 385 S N 0.825 116.536 115.700 0.018 0.000 2.586 385 S HA 0.622 5.092 4.470 -0.000 0.000 0.277 385 S C -1.416 173.211 174.600 0.045 0.000 1.131 385 S CA -1.444 56.772 58.200 0.027 0.000 0.848 385 S CB 1.369 64.577 63.200 0.014 0.000 1.091 385 S HN 0.483 nan 8.310 nan 0.000 0.453 386 L N -1.235 120.025 121.223 0.062 0.000 2.341 386 L HA 1.078 5.418 4.340 -0.000 0.000 0.254 386 L C -1.667 175.269 176.870 0.110 0.000 1.040 386 L CA -0.734 54.158 54.840 0.086 0.000 0.837 386 L CB 2.069 44.184 42.059 0.095 0.000 1.425 386 L HN 0.686 nan 8.230 nan 0.000 0.414 387 D N -0.235 120.251 120.400 0.145 0.000 2.931 387 D HA 0.450 5.090 4.640 -0.000 0.000 0.215 387 D C -1.763 174.820 176.300 0.472 0.000 1.297 387 D CA -0.089 54.066 54.000 0.259 0.000 0.892 387 D CB 1.930 42.816 40.800 0.143 0.000 1.642 387 D HN 0.483 nan 8.370 nan 0.000 0.560 388 F N 2.282 122.442 119.950 0.351 0.000 2.370 388 F HA 0.353 4.880 4.527 -0.000 0.000 0.324 388 F C 0.239 176.221 175.800 0.302 0.000 1.116 388 F CA -0.272 57.909 58.000 0.303 0.000 1.123 388 F CB 1.173 40.252 39.000 0.132 0.000 1.238 388 F HN 0.328 nan 8.300 nan 0.000 0.536 389 H N 4.784 123.694 119.070 -0.266 0.000 2.638 389 H HA 0.156 4.712 4.556 -0.000 0.000 0.303 389 H C 0.923 176.227 175.328 -0.040 0.000 1.034 389 H CA -0.414 55.310 56.048 -0.540 0.000 1.225 389 H CB 1.018 29.959 29.762 -1.368 0.000 1.394 389 H HN 0.767 nan 8.280 nan 0.000 0.477 390 K N 2.520 122.837 120.400 -0.138 0.000 2.385 390 K HA -0.180 4.140 4.320 -0.000 0.000 0.202 390 K C 0.582 177.143 176.600 -0.065 0.000 1.044 390 K CA 1.950 58.229 56.287 -0.014 0.000 0.933 390 K CB 0.487 32.960 32.500 -0.045 0.000 0.744 390 K HN 0.506 nan 8.250 nan 0.000 0.479 391 T N -1.198 113.149 114.554 -0.345 0.000 3.238 391 T HA 0.281 4.631 4.350 -0.000 0.000 0.242 391 T C -0.068 174.802 174.700 0.283 0.000 0.980 391 T CA 0.283 62.312 62.100 -0.118 0.000 1.235 391 T CB 0.387 69.126 68.868 -0.215 0.000 1.069 391 T HN 0.264 nan 8.240 nan 0.000 0.407 392 A N 2.270 125.271 122.820 0.302 0.000 2.269 392 A HA 0.714 5.034 4.320 -0.000 0.000 0.327 392 A C -2.634 174.888 177.584 -0.103 0.000 1.112 392 A CA -1.761 50.531 52.037 0.424 0.000 0.865 392 A CB 0.482 19.688 19.000 0.344 0.000 1.227 392 A HN 0.164 nan 8.150 nan 0.000 0.498 393 P HA 0.434 nan 4.420 nan 0.000 0.251 393 P C -1.597 174.827 177.300 -1.461 0.000 1.718 393 P CA 0.513 62.730 63.100 -1.472 0.000 1.119 393 P CB -0.541 30.514 31.700 -1.074 0.000 1.762 394 Y N 0.581 120.420 120.300 -0.769 0.000 2.592 394 Y HA 0.456 5.006 4.550 -0.000 0.000 0.334 394 Y C 0.111 175.772 175.900 -0.398 0.000 1.136 394 Y CA -1.239 56.575 58.100 -0.478 0.000 1.042 394 Y CB 2.248 40.478 38.460 -0.383 0.000 1.325 394 Y HN 0.106 nan 8.280 nan 0.000 0.457 395 V N -0.492 119.459 119.914 0.062 0.000 2.914 395 V HA 0.973 5.093 4.120 -0.000 0.000 0.314 395 V C -1.084 175.152 176.094 0.237 0.000 1.084 395 V CA -1.010 61.394 62.300 0.172 0.000 0.963 395 V CB 1.401 33.267 31.823 0.072 0.000 1.025 395 V HN 0.549 nan 8.190 nan 0.000 0.432 396 V N 0.652 120.607 119.914 0.068 0.000 2.960 396 V HA 0.875 4.995 4.120 -0.000 0.000 0.315 396 V C -0.021 176.145 176.094 0.120 0.000 1.087 396 V CA -0.461 61.844 62.300 0.009 0.000 0.982 396 V CB 1.857 33.479 31.823 -0.335 0.000 1.039 396 V HN 1.086 nan 8.190 nan 0.000 0.437 397 T N 1.273 115.946 114.554 0.199 0.000 3.172 397 T HA 0.681 5.031 4.350 -0.000 0.000 0.320 397 T C -0.239 174.571 174.700 0.185 0.000 1.085 397 T CA -0.149 62.127 62.100 0.293 0.000 1.052 397 T CB 1.491 70.738 68.868 0.632 0.000 1.107 397 T HN 1.297 nan 8.240 nan 0.000 0.458 398 G N 1.346 110.151 108.800 0.008 0.000 2.542 398 G HA2 0.721 4.681 3.960 -0.000 0.000 0.311 398 G HA3 0.721 4.681 3.960 -0.000 0.000 0.311 398 G C -0.851 173.885 174.900 -0.273 0.000 1.298 398 G CA -0.497 44.512 45.100 -0.152 0.000 0.973 398 G HN 0.808 nan 8.290 nan 0.000 0.487 399 S N -0.205 115.250 115.700 -0.408 0.000 2.671 399 S HA 0.366 4.836 4.470 -0.000 0.000 0.277 399 S C 0.880 175.335 174.600 -0.241 0.000 1.165 399 S CA -0.203 57.791 58.200 -0.343 0.000 0.822 399 S CB 1.275 64.140 63.200 -0.559 0.000 1.150 399 S HN 0.696 nan 8.310 nan 0.000 0.479 400 V N 2.318 122.109 119.914 -0.204 0.000 3.186 400 V HA -0.051 4.069 4.120 -0.000 0.000 0.270 400 V C 1.654 177.580 176.094 -0.281 0.000 1.149 400 V CA 1.983 64.102 62.300 -0.302 0.000 1.160 400 V CB -1.204 30.264 31.823 -0.591 0.000 0.758 400 V HN 0.902 nan 8.190 nan 0.000 0.516 401 D N -0.070 120.228 120.400 -0.171 0.000 2.336 401 D HA -0.105 4.535 4.640 -0.000 0.000 0.229 401 D C 0.921 177.185 176.300 -0.059 0.000 1.061 401 D CA 0.109 54.065 54.000 -0.074 0.000 0.875 401 D CB -0.198 40.617 40.800 0.024 0.000 0.904 401 D HN 0.585 nan 8.370 nan 0.000 0.525 402 Q N -0.954 118.788 119.800 -0.097 0.000 2.466 402 Q HA -0.120 4.220 4.340 -0.000 0.000 0.248 402 Q C -0.666 175.320 176.000 -0.024 0.000 0.791 402 Q CA 1.162 56.935 55.803 -0.049 0.000 1.225 402 Q CB -2.509 26.236 28.738 0.013 0.000 1.418 402 Q HN 0.576 nan 8.270 nan 0.000 0.662 403 T N -2.240 112.268 114.554 -0.078 0.000 2.887 403 T HA 0.721 5.071 4.350 -0.000 0.000 0.288 403 T C 0.006 174.639 174.700 -0.111 0.000 1.021 403 T CA -0.798 61.262 62.100 -0.066 0.000 1.000 403 T CB 2.601 71.471 68.868 0.004 0.000 1.034 403 T HN 0.037 nan 8.240 nan 0.000 0.467 404 V N 2.544 122.347 119.914 -0.185 0.000 2.459 404 V HA 0.520 4.640 4.120 -0.000 0.000 0.295 404 V C -0.057 175.913 176.094 -0.207 0.000 1.029 404 V CA -0.860 61.318 62.300 -0.204 0.000 0.874 404 V CB 1.397 32.994 31.823 -0.376 0.000 0.985 404 V HN 0.811 nan 8.190 nan 0.000 0.438 405 K N 3.094 123.452 120.400 -0.071 0.000 2.270 405 K HA 0.712 5.032 4.320 -0.000 0.000 0.255 405 K C -1.394 175.026 176.600 -0.301 0.000 0.936 405 K CA -0.762 55.371 56.287 -0.256 0.000 0.809 405 K CB 2.649 34.957 32.500 -0.320 0.000 1.131 405 K HN 0.454 nan 8.250 nan 0.000 0.427 406 V N 2.995 122.673 119.914 -0.393 0.000 2.334 406 V HA 0.307 4.427 4.120 -0.000 0.000 0.281 406 V C -1.099 174.874 176.094 -0.202 0.000 1.016 406 V CA -0.957 61.200 62.300 -0.237 0.000 0.832 406 V CB 0.024 31.676 31.823 -0.285 0.000 0.999 406 V HN 0.639 nan 8.190 nan 0.000 0.439 407 W N 2.941 124.254 121.300 0.022 0.000 2.469 407 W HA 0.622 5.282 4.660 -0.000 0.000 0.320 407 W C 0.629 177.197 176.519 0.080 0.000 1.086 407 W CA -0.718 56.650 57.345 0.038 0.000 1.211 407 W CB 0.721 30.175 29.460 -0.010 0.000 1.298 407 W HN 0.540 nan 8.180 nan 0.000 0.525 408 E N 0.000 120.364 120.200 0.273 0.000 2.725 408 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 408 E CA 0.000 56.451 56.400 0.085 0.000 0.976 408 E CB 0.000 29.758 29.700 0.096 0.000 0.812 408 E HN 0.000 nan 8.360 nan 0.000 0.440