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 1rx7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.631 32.600 0.051 0.000 1.302 2 I N 2.726 123.357 120.570 0.102 0.000 2.428 2 I HA 0.417 4.589 4.170 0.002 0.000 0.289 2 I C -0.006 176.199 176.117 0.147 0.000 1.019 2 I CA 0.030 61.402 61.300 0.120 0.000 1.351 2 I CB 1.871 39.976 38.000 0.175 0.000 1.412 2 I HN 0.569 nan 8.210 nan 0.000 0.513 3 S N 5.809 121.582 115.700 0.121 0.000 2.536 3 S HA 0.679 5.151 4.470 0.002 0.000 0.287 3 S C -0.827 173.877 174.600 0.174 0.000 1.101 3 S CA -0.521 57.789 58.200 0.183 0.000 0.950 3 S CB 1.766 65.111 63.200 0.242 0.000 1.056 3 S HN 0.224 nan 8.310 nan 0.000 0.481 4 L N 2.715 124.075 121.223 0.229 0.000 2.334 4 L HA 0.726 5.067 4.340 0.002 0.000 0.273 4 L C -0.592 176.425 176.870 0.245 0.000 1.013 4 L CA -0.370 54.624 54.840 0.256 0.000 0.816 4 L CB 1.602 43.840 42.059 0.299 0.000 1.278 4 L HN 0.689 nan 8.230 nan 0.000 0.431 5 I N 1.883 122.612 120.570 0.266 0.000 2.644 5 I HA 0.834 5.005 4.170 0.002 0.000 0.291 5 I C -1.327 174.920 176.117 0.217 0.000 1.180 5 I CA -0.014 61.400 61.300 0.189 0.000 1.040 5 I CB 1.581 39.634 38.000 0.089 0.000 1.255 5 I HN 0.704 nan 8.210 nan 0.000 0.422 6 A N 5.077 127.921 122.820 0.040 0.000 2.581 6 A HA 0.946 5.267 4.320 0.002 0.000 0.290 6 A C -1.792 175.778 177.584 -0.022 0.000 1.119 6 A CA -0.306 51.732 52.037 0.000 0.000 0.670 6 A CB 1.474 20.214 19.000 -0.434 0.000 1.280 6 A HN 1.181 nan 8.150 nan 0.000 0.425 7 A N 0.326 123.166 122.820 0.032 0.000 2.311 7 A HA 0.720 5.041 4.320 0.002 0.000 0.306 7 A C -1.304 176.284 177.584 0.008 0.000 1.189 7 A CA -0.223 51.826 52.037 0.021 0.000 0.791 7 A CB 0.233 19.347 19.000 0.190 0.000 1.172 7 A HN 0.856 nan 8.150 nan 0.000 0.481 8 L N 1.560 122.695 121.223 -0.148 0.000 2.354 8 L HA 0.833 5.175 4.340 0.002 0.000 0.269 8 L C 0.658 177.473 176.870 -0.091 0.000 1.005 8 L CA 0.018 54.820 54.840 -0.064 0.000 0.819 8 L CB 1.876 43.879 42.059 -0.092 0.000 1.311 8 L HN 0.836 nan 8.230 nan 0.000 0.423 9 A N 1.338 124.178 122.820 0.034 0.000 2.420 9 A HA 0.776 5.097 4.320 0.002 0.000 0.291 9 A C -0.476 177.141 177.584 0.054 0.000 1.228 9 A CA -0.687 51.367 52.037 0.029 0.000 0.933 9 A CB 0.448 19.551 19.000 0.171 0.000 1.428 9 A HN 0.383 nan 8.150 nan 0.000 0.493 10 V N 1.740 121.691 119.914 0.061 0.000 2.644 10 V HA 0.084 4.205 4.120 0.002 0.000 0.305 10 V C -0.088 176.061 176.094 0.091 0.000 1.053 10 V CA 1.228 63.572 62.300 0.073 0.000 1.186 10 V CB -0.304 31.560 31.823 0.068 0.000 0.895 10 V HN 0.880 nan 8.190 nan 0.000 0.490 11 D N 3.604 124.067 120.400 0.105 0.000 2.739 11 D HA -0.179 4.463 4.640 0.002 0.000 0.240 11 D C 1.052 177.468 176.300 0.194 0.000 1.114 11 D CA 0.944 55.029 54.000 0.141 0.000 0.695 11 D CB -0.707 40.187 40.800 0.156 0.000 1.078 11 D HN 0.898 nan 8.370 nan 0.000 0.434 12 R N -2.885 117.722 120.500 0.179 0.000 4.000 12 R HA -0.249 4.092 4.340 0.002 0.000 0.348 12 R C 0.335 176.708 176.300 0.123 0.000 1.204 12 R CA 1.105 57.334 56.100 0.216 0.000 0.987 12 R CB -1.655 28.837 30.300 0.320 0.000 1.446 12 R HN 0.246 nan 8.270 nan 0.000 0.555 13 V N 2.496 122.408 119.914 -0.004 0.000 2.715 13 V HA 0.203 4.324 4.120 0.002 0.000 0.299 13 V C 0.828 176.919 176.094 -0.006 0.000 1.054 13 V CA 0.352 62.541 62.300 -0.185 0.000 1.077 13 V CB 1.017 32.730 31.823 -0.184 0.000 0.972 13 V HN 0.208 nan 8.190 nan 0.000 0.484 14 I N 1.881 122.449 120.570 -0.005 0.000 2.465 14 I HA 0.953 5.124 4.170 0.002 0.000 0.291 14 I C 0.189 176.333 176.117 0.044 0.000 1.014 14 I CA -0.391 60.969 61.300 0.100 0.000 1.093 14 I CB 1.900 40.010 38.000 0.183 0.000 1.267 14 I HN 0.613 nan 8.210 nan 0.000 0.431 15 G N 5.130 113.932 108.800 0.003 0.000 2.816 15 G HA2 0.632 4.593 3.960 0.002 0.000 0.288 15 G HA3 0.632 4.593 3.960 0.002 0.000 0.288 15 G C -0.707 174.114 174.900 -0.133 0.000 1.334 15 G CA -0.952 44.093 45.100 -0.093 0.000 0.978 15 G HN 0.391 nan 8.290 nan 0.000 0.493 16 M N 0.783 120.301 119.600 -0.138 0.000 2.228 16 M HA 0.268 4.750 4.480 0.002 0.000 0.326 16 M C 1.604 177.784 176.300 -0.201 0.000 1.122 16 M CA -0.905 54.315 55.300 -0.134 0.000 1.161 16 M CB 1.097 33.645 32.600 -0.087 0.000 1.437 16 M HN 0.734 nan 8.290 nan 0.000 0.465 17 E N 1.673 121.772 120.200 -0.168 0.000 2.045 17 E HA -0.258 4.093 4.350 0.002 0.000 0.212 17 E C 1.156 177.638 176.600 -0.196 0.000 1.039 17 E CA 1.978 58.267 56.400 -0.184 0.000 0.860 17 E CB -0.044 29.572 29.700 -0.141 0.000 0.776 17 E HN 0.586 nan 8.360 nan 0.000 0.467 18 N N 0.111 118.721 118.700 -0.150 0.000 2.381 18 N HA -0.085 4.656 4.740 0.002 0.000 0.182 18 N C 1.518 176.936 175.510 -0.154 0.000 1.025 18 N CA 1.076 54.046 53.050 -0.134 0.000 0.888 18 N CB -0.323 38.107 38.487 -0.096 0.000 0.965 18 N HN 0.226 nan 8.380 nan 0.000 0.438 19 A N 0.900 123.615 122.820 -0.175 0.000 1.968 19 A HA -0.002 4.320 4.320 0.002 0.000 0.217 19 A C 0.824 178.236 177.584 -0.287 0.000 1.169 19 A CA 0.451 52.375 52.037 -0.187 0.000 0.638 19 A CB -0.302 18.596 19.000 -0.170 0.000 0.812 19 A HN 0.081 nan 8.150 nan 0.000 0.446 20 M N 1.008 120.360 119.600 -0.413 0.000 3.174 20 M HA -0.012 4.470 4.480 0.002 0.000 0.346 20 M C -1.694 174.306 176.300 -0.500 0.000 1.802 20 M CA -1.907 52.977 55.300 -0.694 0.000 1.477 20 M CB -1.297 30.699 32.600 -1.007 0.000 1.909 20 M HN 0.120 nan 8.290 nan 0.000 0.476 21 P HA -0.113 nan 4.420 nan 0.000 0.225 21 P C -0.023 177.285 177.300 0.014 0.000 1.148 21 P CA 1.056 64.071 63.100 -0.142 0.000 0.779 21 P CB -0.077 31.575 31.700 -0.079 0.000 0.780 22 W N 0.208 121.447 121.300 -0.102 0.000 2.492 22 W HA 0.653 5.315 4.660 0.002 0.000 0.373 22 W C -0.566 175.945 176.519 -0.014 0.000 1.323 22 W CA -1.089 56.190 57.345 -0.109 0.000 1.406 22 W CB -0.395 28.842 29.460 -0.371 0.000 1.398 22 W HN -0.277 nan 8.180 nan 0.000 0.671 23 N N 0.735 119.686 118.700 0.419 0.000 2.664 23 N HA 0.322 5.063 4.740 0.002 0.000 0.268 23 N C -2.222 173.405 175.510 0.196 0.000 1.222 23 N CA -0.439 52.751 53.050 0.234 0.000 0.805 23 N CB 0.322 38.889 38.487 0.133 0.000 1.399 23 N HN 0.603 nan 8.380 nan 0.000 0.547 24 L N 4.098 125.429 121.223 0.181 0.000 2.462 24 L HA 0.528 4.869 4.340 0.002 0.000 0.255 24 L C -1.633 175.217 176.870 -0.033 0.000 1.076 24 L CA -1.464 53.361 54.840 -0.026 0.000 0.920 24 L CB 1.792 43.675 42.059 -0.294 0.000 1.214 24 L HN 0.261 nan 8.230 nan 0.000 0.472 25 P HA -0.265 nan 4.420 nan 0.000 0.216 25 P C 1.596 178.903 177.300 0.012 0.000 1.153 25 P CA 1.741 64.846 63.100 0.008 0.000 0.858 25 P CB 0.381 32.087 31.700 0.011 0.000 0.789 26 A N 0.007 122.804 122.820 -0.038 0.000 1.940 26 A HA -0.246 4.075 4.320 0.002 0.000 0.219 26 A C 2.211 179.858 177.584 0.106 0.000 1.176 26 A CA 2.275 54.321 52.037 0.014 0.000 0.631 26 A CB -1.571 17.420 19.000 -0.014 0.000 0.814 26 A HN 0.205 nan 8.150 nan 0.000 0.446 27 D N -0.184 120.207 120.400 -0.014 0.000 2.117 27 D HA -0.103 4.538 4.640 0.002 0.000 0.198 27 D C 1.777 178.230 176.300 0.255 0.000 0.982 27 D CA 1.235 55.336 54.000 0.169 0.000 0.828 27 D CB -0.247 40.552 40.800 -0.002 0.000 0.967 27 D HN 0.418 nan 8.370 nan 0.000 0.464 28 L N 0.178 121.486 121.223 0.142 0.000 2.042 28 L HA -0.125 4.216 4.340 0.002 0.000 0.210 28 L C 2.670 179.661 176.870 0.202 0.000 1.076 28 L CA 1.282 56.208 54.840 0.145 0.000 0.749 28 L CB -0.642 41.446 42.059 0.049 0.000 0.893 28 L HN 0.077 nan 8.230 nan 0.000 0.432 29 A N -0.167 122.748 122.820 0.157 0.000 1.877 29 A HA -0.274 4.048 4.320 0.002 0.000 0.216 29 A C 2.188 179.844 177.584 0.121 0.000 1.186 29 A CA 1.563 53.674 52.037 0.124 0.000 0.620 29 A CB -1.149 17.914 19.000 0.104 0.000 0.822 29 A HN 0.722 nan 8.150 nan 0.000 0.443 30 W N -0.090 121.167 121.300 -0.072 0.000 2.321 30 W HA -0.270 4.391 4.660 0.002 0.000 0.306 30 W C 1.832 178.253 176.519 -0.164 0.000 1.217 30 W CA 1.955 59.165 57.345 -0.225 0.000 1.257 30 W CB -0.500 28.651 29.460 -0.515 0.000 1.145 30 W HN 0.420 nan 8.180 nan 0.000 0.509 31 F N 2.163 122.018 119.950 -0.158 0.000 2.234 31 F HA -0.114 4.415 4.527 0.002 0.000 0.299 31 F C 2.589 178.219 175.800 -0.283 0.000 1.087 31 F CA 2.497 60.339 58.000 -0.263 0.000 1.340 31 F CB -0.658 38.320 39.000 -0.037 0.000 1.031 31 F HN -0.230 nan 8.300 nan 0.000 0.500 32 K N 0.984 121.343 120.400 -0.069 0.000 2.062 32 K HA -0.178 4.143 4.320 0.002 0.000 0.205 32 K C 2.468 178.879 176.600 -0.315 0.000 1.051 32 K CA 1.151 57.340 56.287 -0.164 0.000 0.941 32 K CB -0.412 32.118 32.500 0.051 0.000 0.719 32 K HN 0.320 nan 8.250 nan 0.000 0.440 33 R N 0.495 120.817 120.500 -0.297 0.000 2.189 33 R HA -0.052 4.289 4.340 0.002 0.000 0.223 33 R C 0.685 176.694 176.300 -0.485 0.000 1.092 33 R CA 1.356 57.261 56.100 -0.325 0.000 0.989 33 R CB -0.213 29.940 30.300 -0.245 0.000 0.876 33 R HN 0.264 nan 8.270 nan 0.000 0.457 34 N N 0.341 118.607 118.700 -0.722 0.000 2.336 34 N HA -0.043 4.698 4.740 0.002 0.000 0.189 34 N C 0.914 175.948 175.510 -0.794 0.000 1.113 34 N CA 1.266 53.791 53.050 -0.874 0.000 0.858 34 N CB 0.912 38.607 38.487 -1.321 0.000 0.970 34 N HN 0.469 nan 8.380 nan 0.000 0.471 35 T N -2.652 111.478 114.554 -0.707 0.000 2.955 35 T HA 0.168 4.519 4.350 0.002 0.000 0.251 35 T C 0.626 175.098 174.700 -0.379 0.000 1.002 35 T CA -0.317 61.423 62.100 -0.600 0.000 0.970 35 T CB 0.006 68.369 68.868 -0.841 0.000 1.091 35 T HN -0.134 nan 8.240 nan 0.000 0.495 36 L N 3.596 124.619 121.223 -0.333 0.000 2.559 36 L HA 0.204 4.545 4.340 0.002 0.000 0.274 36 L C -0.026 176.739 176.870 -0.176 0.000 1.205 36 L CA 1.186 55.897 54.840 -0.215 0.000 0.907 36 L CB -0.579 41.371 42.059 -0.181 0.000 1.153 36 L HN 0.344 nan 8.230 nan 0.000 0.490 37 D N 2.153 122.472 120.400 -0.135 0.000 3.017 37 D HA -0.195 4.447 4.640 0.002 0.000 0.220 37 D C -0.101 176.130 176.300 -0.115 0.000 1.141 37 D CA 0.899 54.835 54.000 -0.108 0.000 0.848 37 D CB -0.680 40.062 40.800 -0.096 0.000 1.102 37 D HN 0.600 nan 8.370 nan 0.000 0.427 38 K N -0.391 119.926 120.400 -0.140 0.000 2.444 38 K HA 0.563 4.885 4.320 0.002 0.000 0.252 38 K C -2.718 173.802 176.600 -0.134 0.000 0.993 38 K CA -1.629 54.574 56.287 -0.140 0.000 0.847 38 K CB 2.926 35.314 32.500 -0.186 0.000 1.340 38 K HN -0.228 nan 8.250 nan 0.000 0.446 39 P HA 0.192 nan 4.420 nan 0.000 0.284 39 P C -1.192 176.024 177.300 -0.140 0.000 1.258 39 P CA -0.653 62.377 63.100 -0.116 0.000 0.824 39 P CB 1.053 32.694 31.700 -0.097 0.000 1.038 40 V N 0.134 119.966 119.914 -0.137 0.000 2.656 40 V HA 0.622 4.743 4.120 0.002 0.000 0.307 40 V C -0.406 175.594 176.094 -0.156 0.000 1.051 40 V CA -0.856 61.356 62.300 -0.145 0.000 0.893 40 V CB 1.692 33.449 31.823 -0.110 0.000 0.999 40 V HN 0.293 nan 8.190 nan 0.000 0.426 41 I N 5.737 126.188 120.570 -0.198 0.000 2.525 41 I HA 0.799 4.970 4.170 0.002 0.000 0.301 41 I C 0.013 176.012 176.117 -0.196 0.000 0.992 41 I CA -0.586 60.581 61.300 -0.222 0.000 1.162 41 I CB 1.928 39.733 38.000 -0.325 0.000 1.332 41 I HN 0.965 nan 8.210 nan 0.000 0.458 42 M N 3.037 122.545 119.600 -0.154 0.000 2.732 42 M HA 0.638 5.119 4.480 0.002 0.000 0.272 42 M C -0.822 175.439 176.300 -0.065 0.000 1.203 42 M CA -0.746 54.488 55.300 -0.110 0.000 0.841 42 M CB 1.653 34.213 32.600 -0.066 0.000 1.685 42 M HN 0.506 nan 8.290 nan 0.000 0.492 43 G N 0.600 109.392 108.800 -0.014 0.000 2.599 43 G HA2 0.363 4.325 3.960 0.002 0.000 0.264 43 G HA3 0.363 4.325 3.960 0.002 0.000 0.264 43 G C 0.134 175.067 174.900 0.055 0.000 1.200 43 G CA -0.500 44.628 45.100 0.046 0.000 0.896 43 G HN 0.995 nan 8.290 nan 0.000 0.536 44 R N -1.231 119.295 120.500 0.043 0.000 2.148 44 R HA -0.069 4.273 4.340 0.002 0.000 0.227 44 R C 1.939 178.259 176.300 0.032 0.000 1.103 44 R CA 1.041 57.170 56.100 0.049 0.000 0.983 44 R CB -0.240 30.055 30.300 -0.008 0.000 0.874 44 R HN 0.737 nan 8.270 nan 0.000 0.451 45 H N -0.802 118.343 119.070 0.124 0.000 2.423 45 H HA -0.027 4.530 4.556 0.002 0.000 0.297 45 H C 1.671 177.032 175.328 0.055 0.000 1.075 45 H CA 1.825 57.921 56.048 0.080 0.000 1.342 45 H CB 0.094 29.889 29.762 0.055 0.000 1.395 45 H HN 0.243 nan 8.280 nan 0.000 0.530 46 T N 1.116 115.772 114.554 0.170 0.000 2.896 46 T HA -0.142 4.210 4.350 0.002 0.000 0.263 46 T C 1.765 176.531 174.700 0.110 0.000 1.050 46 T CA 0.575 62.735 62.100 0.099 0.000 1.140 46 T CB -0.331 68.573 68.868 0.060 0.000 0.877 46 T HN 0.549 nan 8.240 nan 0.000 0.457 47 W N 2.336 123.600 121.300 -0.060 0.000 2.298 47 W HA -0.286 4.375 4.660 0.002 0.000 0.328 47 W C 1.935 178.430 176.519 -0.040 0.000 1.259 47 W CA 1.669 58.962 57.345 -0.087 0.000 1.251 47 W CB -0.284 29.096 29.460 -0.134 0.000 1.161 47 W HN 0.327 nan 8.180 nan 0.000 0.466 48 E N 0.267 120.372 120.200 -0.158 0.000 2.065 48 E HA -0.261 4.091 4.350 0.002 0.000 0.201 48 E C 2.342 178.798 176.600 -0.240 0.000 1.016 48 E CA 2.485 58.713 56.400 -0.287 0.000 0.818 48 E CB -0.610 29.058 29.700 -0.054 0.000 0.749 48 E HN 0.133 nan 8.360 nan 0.000 0.453 49 S N 0.226 115.860 115.700 -0.110 0.000 2.374 49 S HA -0.189 4.282 4.470 0.002 0.000 0.227 49 S C 1.936 176.443 174.600 -0.154 0.000 1.037 49 S CA 1.026 59.164 58.200 -0.104 0.000 1.024 49 S CB -0.187 62.979 63.200 -0.057 0.000 0.861 49 S HN 0.230 nan 8.310 nan 0.000 0.456 50 I N 0.197 120.661 120.570 -0.178 0.000 2.500 50 I HA -0.031 4.140 4.170 0.002 0.000 0.252 50 I C 2.104 178.057 176.117 -0.273 0.000 1.142 50 I CA 0.742 61.932 61.300 -0.182 0.000 1.451 50 I CB -0.436 37.503 38.000 -0.101 0.000 1.093 50 I HN 0.506 nan 8.210 nan 0.000 0.430 51 G N 1.623 110.134 108.800 -0.481 0.000 2.270 51 G HA2 -0.350 3.612 3.960 0.002 0.000 0.268 51 G HA3 -0.350 3.612 3.960 0.002 0.000 0.268 51 G C 0.360 174.956 174.900 -0.507 0.000 0.982 51 G CA 0.957 45.739 45.100 -0.530 0.000 0.628 51 G HN 0.525 nan 8.290 nan 0.000 0.544 52 R N -1.219 119.061 120.500 -0.366 0.000 2.629 52 R HA 0.651 4.992 4.340 0.002 0.000 0.266 52 R C -3.295 173.076 176.300 0.119 0.000 1.051 52 R CA -2.047 53.992 56.100 -0.102 0.000 0.895 52 R CB -0.125 30.151 30.300 -0.040 0.000 1.246 52 R HN 0.045 nan 8.270 nan 0.000 0.459 53 P HA -0.063 nan 4.420 nan 0.000 0.264 53 P C -0.427 176.962 177.300 0.148 0.000 1.179 53 P CA 0.039 63.314 63.100 0.292 0.000 0.763 53 P CB 0.480 32.284 31.700 0.172 0.000 0.806 54 L N 5.451 126.745 121.223 0.119 0.000 2.281 54 L HA 0.241 4.583 4.340 0.002 0.000 0.285 54 L C -1.714 175.182 176.870 0.043 0.000 1.074 54 L CA -1.977 52.912 54.840 0.081 0.000 0.817 54 L CB 0.927 43.041 42.059 0.092 0.000 1.168 54 L HN 0.228 nan 8.230 nan 0.000 0.434 55 P HA 0.019 nan 4.420 nan 0.000 0.267 55 P C 0.642 177.937 177.300 -0.008 0.000 1.200 55 P CA 0.357 63.465 63.100 0.012 0.000 0.772 55 P CB 0.711 32.417 31.700 0.010 0.000 0.855 56 G N 1.309 110.097 108.800 -0.020 0.000 2.168 56 G HA2 -0.271 3.690 3.960 0.002 0.000 0.257 56 G HA3 -0.271 3.690 3.960 0.002 0.000 0.257 56 G C 0.146 175.012 174.900 -0.058 0.000 0.997 56 G CA 0.133 45.211 45.100 -0.038 0.000 0.708 56 G HN 0.711 nan 8.290 nan 0.000 0.520 57 R N -0.922 119.546 120.500 -0.054 0.000 2.740 57 R HA 0.518 4.860 4.340 0.002 0.000 0.273 57 R C -0.348 175.911 176.300 -0.067 0.000 0.998 57 R CA -0.964 55.091 56.100 -0.074 0.000 0.900 57 R CB 1.324 31.573 30.300 -0.085 0.000 1.223 57 R HN 0.084 nan 8.270 nan 0.000 0.466 58 K N 2.358 122.710 120.400 -0.080 0.000 2.284 58 K HA 0.175 4.496 4.320 0.002 0.000 0.287 58 K C -0.925 175.611 176.600 -0.106 0.000 1.081 58 K CA -0.099 56.138 56.287 -0.082 0.000 0.910 58 K CB 0.395 32.848 32.500 -0.078 0.000 1.088 58 K HN 0.559 nan 8.250 nan 0.000 0.478 59 N N 6.053 124.680 118.700 -0.121 0.000 2.406 59 N HA 0.156 4.897 4.740 0.002 0.000 0.251 59 N C -0.625 174.724 175.510 -0.267 0.000 1.069 59 N CA -0.106 52.842 53.050 -0.170 0.000 0.947 59 N CB 0.787 39.184 38.487 -0.149 0.000 1.111 59 N HN 0.383 nan 8.380 nan 0.000 0.497 60 I N 3.205 123.624 120.570 -0.252 0.000 2.378 60 I HA 0.295 4.466 4.170 0.002 0.000 0.291 60 I C -0.517 175.385 176.117 -0.360 0.000 0.992 60 I CA -0.884 60.239 61.300 -0.295 0.000 1.154 60 I CB 1.434 39.327 38.000 -0.179 0.000 1.315 60 I HN 0.243 nan 8.210 nan 0.000 0.448 61 I N 7.189 127.425 120.570 -0.556 0.000 2.312 61 I HA 0.214 4.385 4.170 0.002 0.000 0.290 61 I C -0.293 175.667 176.117 -0.262 0.000 1.008 61 I CA -0.858 60.097 61.300 -0.575 0.000 1.226 61 I CB 1.024 38.292 38.000 -1.221 0.000 1.371 61 I HN 0.315 nan 8.210 nan 0.000 0.468 62 L N 7.051 128.210 121.223 -0.107 0.000 2.278 62 L HA 0.679 5.020 4.340 0.002 0.000 0.287 62 L C 0.066 176.974 176.870 0.063 0.000 1.072 62 L CA 0.672 55.527 54.840 0.025 0.000 0.819 62 L CB 0.428 42.549 42.059 0.103 0.000 1.176 62 L HN 0.688 nan 8.230 nan 0.000 0.435 63 S N 2.461 118.229 115.700 0.114 0.000 2.552 63 S HA 0.311 4.782 4.470 0.002 0.000 0.272 63 S C 0.328 175.005 174.600 0.128 0.000 1.150 63 S CA 0.048 58.334 58.200 0.143 0.000 0.849 63 S CB 1.354 64.690 63.200 0.227 0.000 1.113 63 S HN 0.697 nan 8.310 nan 0.000 0.458 64 S N 1.233 116.992 115.700 0.098 0.000 2.436 64 S HA 0.177 4.649 4.470 0.002 0.000 0.228 64 S C 0.536 175.165 174.600 0.048 0.000 1.014 64 S CA 0.981 59.221 58.200 0.067 0.000 0.950 64 S CB -0.280 62.953 63.200 0.056 0.000 0.784 64 S HN 0.697 nan 8.310 nan 0.000 0.504 65 Q N 1.748 121.576 119.800 0.047 0.000 2.260 65 Q HA 0.455 4.796 4.340 0.002 0.000 0.242 65 Q C -2.443 173.519 176.000 -0.064 0.000 0.932 65 Q CA -2.006 53.793 55.803 -0.006 0.000 0.891 65 Q CB 0.450 29.179 28.738 -0.014 0.000 1.222 65 Q HN 0.228 nan 8.270 nan 0.000 0.453 66 P HA 0.091 nan 4.420 nan 0.000 0.270 66 P C -0.221 176.747 177.300 -0.553 0.000 1.223 66 P CA -0.261 62.693 63.100 -0.244 0.000 0.785 66 P CB 0.415 31.997 31.700 -0.196 0.000 0.923 67 G N -0.063 108.152 108.800 -0.976 0.000 2.667 67 G HA2 0.409 4.370 3.960 0.002 0.000 0.250 67 G HA3 0.409 4.370 3.960 0.002 0.000 0.250 67 G C 0.171 174.364 174.900 -1.179 0.000 1.212 67 G CA -0.152 43.603 45.100 -2.241 0.000 0.874 67 G HN 0.591 nan 8.290 nan 0.000 0.561 68 T N -2.777 111.199 114.554 -0.964 0.000 3.399 68 T HA 0.321 4.673 4.350 0.002 0.000 0.305 68 T C -0.461 174.251 174.700 0.021 0.000 0.983 68 T CA -0.193 61.742 62.100 -0.275 0.000 0.967 68 T CB 0.441 69.251 68.868 -0.095 0.000 1.186 68 T HN 0.497 nan 8.240 nan 0.000 0.504 69 D N 0.508 120.962 120.400 0.091 0.000 2.484 69 D HA 0.165 4.806 4.640 0.002 0.000 0.206 69 D C -0.296 176.168 176.300 0.274 0.000 1.322 69 D CA -0.342 53.823 54.000 0.275 0.000 0.913 69 D CB 1.517 42.629 40.800 0.520 0.000 1.559 69 D HN -0.122 nan 8.370 nan 0.000 0.565 70 D N 2.316 122.809 120.400 0.154 0.000 2.309 70 D HA -0.117 4.525 4.640 0.002 0.000 0.212 70 D C 1.489 177.852 176.300 0.105 0.000 0.968 70 D CA 0.673 54.745 54.000 0.119 0.000 0.882 70 D CB 0.272 41.112 40.800 0.067 0.000 0.918 70 D HN 0.428 nan 8.370 nan 0.000 0.503 71 R N 0.282 120.853 120.500 0.119 0.000 2.285 71 R HA -0.005 4.336 4.340 0.002 0.000 0.213 71 R C 1.045 177.328 176.300 -0.028 0.000 1.068 71 R CA 0.310 56.454 56.100 0.073 0.000 1.004 71 R CB -0.081 30.302 30.300 0.137 0.000 0.873 71 R HN 0.192 nan 8.270 nan 0.000 0.467 72 V N -4.664 115.192 119.914 -0.097 0.000 3.164 72 V HA 0.544 4.665 4.120 0.002 0.000 0.313 72 V C -0.344 175.606 176.094 -0.240 0.000 1.188 72 V CA -1.089 61.020 62.300 -0.318 0.000 1.058 72 V CB 2.251 33.576 31.823 -0.829 0.000 1.110 72 V HN -0.137 nan 8.190 nan 0.000 0.453 73 T N 1.559 115.889 114.554 -0.373 0.000 2.753 73 T HA 0.471 4.823 4.350 0.002 0.000 0.297 73 T C -1.042 173.440 174.700 -0.363 0.000 0.981 73 T CA 0.277 62.248 62.100 -0.215 0.000 0.956 73 T CB 0.187 68.965 68.868 -0.150 0.000 0.936 73 T HN 0.648 nan 8.240 nan 0.000 0.463 74 W N 2.578 123.793 121.300 -0.142 0.000 2.351 74 W HA 0.593 5.255 4.660 0.003 0.000 0.311 74 W C -0.206 176.268 176.519 -0.076 0.000 1.168 74 W CA -0.633 56.635 57.345 -0.128 0.000 1.200 74 W CB 0.659 30.045 29.460 -0.122 0.000 1.221 74 W HN 0.296 nan 8.180 nan 0.000 0.519 75 V N 3.481 123.460 119.914 0.108 0.000 2.715 75 V HA 0.307 4.428 4.120 0.002 0.000 0.310 75 V C 0.548 176.702 176.094 0.100 0.000 1.054 75 V CA -1.011 61.337 62.300 0.081 0.000 0.928 75 V CB 2.219 34.061 31.823 0.032 0.000 1.007 75 V HN 0.596 nan 8.190 nan 0.000 0.437 76 K N 1.772 122.218 120.400 0.076 0.000 2.358 76 K HA 0.306 4.627 4.320 0.002 0.000 0.200 76 K C 0.000 176.629 176.600 0.049 0.000 1.030 76 K CA 0.217 56.543 56.287 0.066 0.000 1.097 76 K CB 0.706 33.235 32.500 0.049 0.000 0.862 76 K HN 0.791 nan 8.250 nan 0.000 0.534 77 S N -2.283 113.445 115.700 0.047 0.000 2.615 77 S HA 0.129 4.600 4.470 0.002 0.000 0.268 77 S C 0.864 175.476 174.600 0.021 0.000 1.146 77 S CA -0.929 57.285 58.200 0.022 0.000 0.818 77 S CB 1.059 64.261 63.200 0.004 0.000 1.111 77 S HN -0.213 nan 8.310 nan 0.000 0.465 78 V N 1.257 121.133 119.914 -0.064 0.000 2.252 78 V HA -0.214 3.907 4.120 0.002 0.000 0.249 78 V C 2.219 178.302 176.094 -0.018 0.000 1.056 78 V CA 2.498 64.698 62.300 -0.168 0.000 1.022 78 V CB -1.003 30.548 31.823 -0.454 0.000 0.641 78 V HN 0.915 nan 8.190 nan 0.000 0.445 79 D N -0.382 120.002 120.400 -0.027 0.000 2.092 79 D HA -0.207 4.435 4.640 0.002 0.000 0.193 79 D C 2.202 178.524 176.300 0.036 0.000 0.994 79 D CA 1.729 55.733 54.000 0.007 0.000 0.828 79 D CB -0.253 40.542 40.800 -0.008 0.000 0.963 79 D HN 0.620 nan 8.370 nan 0.000 0.450 80 E N 0.468 120.689 120.200 0.034 0.000 2.097 80 E HA -0.200 4.151 4.350 0.002 0.000 0.196 80 E C 1.952 178.584 176.600 0.052 0.000 1.000 80 E CA 1.246 57.669 56.400 0.039 0.000 0.804 80 E CB -0.005 29.717 29.700 0.038 0.000 0.740 80 E HN 0.192 nan 8.360 nan 0.000 0.454 81 A N 0.745 123.615 122.820 0.084 0.000 1.969 81 A HA -0.121 4.201 4.320 0.002 0.000 0.218 81 A C 2.121 179.762 177.584 0.096 0.000 1.169 81 A CA 1.028 53.125 52.037 0.100 0.000 0.635 81 A CB -0.388 18.734 19.000 0.203 0.000 0.810 81 A HN 0.316 nan 8.150 nan 0.000 0.445 82 I N -0.599 120.048 120.570 0.129 0.000 2.406 82 I HA -0.180 3.991 4.170 0.002 0.000 0.249 82 I C 2.950 179.102 176.117 0.057 0.000 1.122 82 I CA 1.063 62.431 61.300 0.112 0.000 1.431 82 I CB -0.745 37.335 38.000 0.132 0.000 1.087 82 I HN 0.373 nan 8.210 nan 0.000 0.424 83 A N 1.322 124.170 122.820 0.047 0.000 1.858 83 A HA -0.156 4.165 4.320 0.002 0.000 0.216 83 A C 2.595 180.189 177.584 0.017 0.000 1.190 83 A CA 1.900 53.954 52.037 0.028 0.000 0.617 83 A CB -0.904 18.111 19.000 0.025 0.000 0.827 83 A HN 0.401 nan 8.150 nan 0.000 0.443 84 A N -1.053 121.777 122.820 0.016 0.000 1.997 84 A HA -0.245 4.076 4.320 0.002 0.000 0.221 84 A C 2.229 179.807 177.584 -0.010 0.000 1.172 84 A CA 1.874 53.912 52.037 0.001 0.000 0.645 84 A CB -1.372 17.625 19.000 -0.006 0.000 0.813 84 A HN 0.631 nan 8.150 nan 0.000 0.454 85 C N -1.925 117.372 119.300 -0.005 0.000 2.435 85 C HA 0.358 4.820 4.460 0.002 0.000 0.279 85 C C 1.960 176.944 174.990 -0.011 0.000 1.321 85 C CA 0.394 59.403 59.018 -0.015 0.000 1.752 85 C CB -1.745 25.989 27.740 -0.010 0.000 1.959 85 C HN 1.169 nan 8.230 nan 0.000 0.500 86 G N 0.327 109.126 108.800 -0.002 0.000 2.645 86 G HA2 -0.190 3.771 3.960 0.002 0.000 0.246 86 G HA3 -0.190 3.771 3.960 0.002 0.000 0.246 86 G C -0.891 174.008 174.900 -0.001 0.000 1.322 86 G CA -0.055 45.043 45.100 -0.002 0.000 0.898 86 G HN 0.366 nan 8.290 nan 0.000 0.573 87 D N 1.319 121.717 120.400 -0.004 0.000 2.411 87 D HA 0.473 5.114 4.640 0.002 0.000 0.225 87 D C 0.704 176.999 176.300 -0.009 0.000 1.156 87 D CA 0.716 54.714 54.000 -0.003 0.000 0.874 87 D CB 0.953 41.752 40.800 -0.002 0.000 1.034 87 D HN 1.023 nan 8.370 nan 0.000 0.502 88 V N 1.165 121.073 119.914 -0.009 0.000 3.102 88 V HA 0.581 4.702 4.120 0.002 0.000 0.312 88 V C -2.067 174.021 176.094 -0.011 0.000 1.135 88 V CA -1.491 60.798 62.300 -0.017 0.000 1.022 88 V CB 1.748 33.553 31.823 -0.029 0.000 1.056 88 V HN 0.088 nan 8.190 nan 0.000 0.436 89 P HA 0.255 nan 4.420 nan 0.000 0.230 89 P C 0.010 177.309 177.300 -0.001 0.000 1.168 89 P CA 0.765 63.861 63.100 -0.007 0.000 0.793 89 P CB 0.470 32.163 31.700 -0.012 0.000 0.851 90 E N -0.313 119.878 120.200 -0.015 0.000 2.335 90 E HA 0.435 4.786 4.350 0.002 0.000 0.280 90 E C -1.383 175.194 176.600 -0.038 0.000 0.918 90 E CA -0.593 55.800 56.400 -0.011 0.000 0.765 90 E CB 1.683 31.377 29.700 -0.010 0.000 1.218 90 E HN -0.142 nan 8.360 nan 0.000 0.425 91 I N 4.359 124.912 120.570 -0.028 0.000 2.362 91 I HA 0.321 4.493 4.170 0.002 0.000 0.289 91 I C -0.326 175.740 176.117 -0.084 0.000 0.994 91 I CA -0.850 60.412 61.300 -0.064 0.000 1.158 91 I CB 1.339 39.312 38.000 -0.045 0.000 1.315 91 I HN 0.398 nan 8.210 nan 0.000 0.451 92 M N 6.577 126.096 119.600 -0.136 0.000 2.080 92 M HA 0.347 4.828 4.480 0.002 0.000 0.350 92 M C -0.478 175.729 176.300 -0.155 0.000 1.173 92 M CA -0.654 54.559 55.300 -0.144 0.000 1.052 92 M CB 1.377 33.835 32.600 -0.237 0.000 1.577 92 M HN 0.178 nan 8.290 nan 0.000 0.455 93 V N 5.866 125.709 119.914 -0.118 0.000 2.465 93 V HA 0.273 4.394 4.120 0.002 0.000 0.279 93 V C 1.219 177.310 176.094 -0.006 0.000 1.045 93 V CA -0.168 62.017 62.300 -0.191 0.000 0.938 93 V CB 1.236 32.887 31.823 -0.286 0.000 0.986 93 V HN 0.864 nan 8.190 nan 0.000 0.467 94 I N 2.063 122.586 120.570 -0.079 0.000 4.025 94 I HA 0.707 4.878 4.170 0.002 0.000 0.336 94 I C 0.724 176.726 176.117 -0.193 0.000 1.390 94 I CA 0.200 61.525 61.300 0.041 0.000 1.099 94 I CB 0.048 38.143 38.000 0.160 0.000 1.049 94 I HN 0.766 nan 8.210 nan 0.000 0.394 95 G N 0.875 109.250 108.800 -0.707 0.000 2.566 95 G HA2 0.019 3.981 3.960 0.002 0.000 0.599 95 G HA3 0.019 3.981 3.960 0.002 0.000 0.599 95 G C 0.019 174.718 174.900 -0.335 0.000 1.292 95 G CA -0.597 43.935 45.100 -0.945 0.000 0.922 95 G HN 0.612 nan 8.290 nan 0.000 0.514 96 G N -0.862 107.839 108.800 -0.165 0.000 2.468 96 G HA2 0.549 4.510 3.960 0.002 0.000 0.264 96 G HA3 0.549 4.510 3.960 0.002 0.000 0.264 96 G C 1.696 176.530 174.900 -0.109 0.000 1.460 96 G CA 1.086 46.118 45.100 -0.114 0.000 1.060 96 G HN 1.968 nan 8.290 nan 0.000 0.543 97 G N -0.499 108.407 108.800 0.176 0.000 2.553 97 G HA2 -0.244 3.718 3.960 0.002 0.000 0.218 97 G HA3 -0.244 3.718 3.960 0.002 0.000 0.218 97 G C 1.918 176.939 174.900 0.203 0.000 1.195 97 G CA 1.031 46.312 45.100 0.301 0.000 0.779 97 G HN 0.386 nan 8.290 nan 0.000 0.577 98 R N 0.063 120.640 120.500 0.127 0.000 2.105 98 R HA -0.056 4.285 4.340 0.002 0.000 0.239 98 R C 2.781 179.156 176.300 0.126 0.000 1.135 98 R CA 1.076 57.242 56.100 0.109 0.000 0.967 98 R CB -0.956 29.401 30.300 0.096 0.000 0.861 98 R HN 0.368 nan 8.270 nan 0.000 0.442 99 V N 0.242 120.219 119.914 0.104 0.000 2.261 99 V HA -0.279 3.842 4.120 0.002 0.000 0.246 99 V C 2.063 178.304 176.094 0.245 0.000 1.047 99 V CA 1.739 64.119 62.300 0.134 0.000 1.015 99 V CB -0.730 31.058 31.823 -0.058 0.000 0.642 99 V HN 0.164 nan 8.190 nan 0.000 0.446 100 Y N 1.427 121.846 120.300 0.198 0.000 2.040 100 Y HA -0.285 4.266 4.550 0.002 0.000 0.275 100 Y C 2.679 178.628 175.900 0.081 0.000 1.171 100 Y CA 1.917 60.107 58.100 0.149 0.000 1.123 100 Y CB -0.983 37.533 38.460 0.093 0.000 0.963 100 Y HN 0.443 nan 8.280 nan 0.000 0.493 101 E N -0.340 119.972 120.200 0.188 0.000 2.077 101 E HA -0.262 4.089 4.350 0.002 0.000 0.193 101 E C 2.021 178.677 176.600 0.093 0.000 0.989 101 E CA 1.415 57.864 56.400 0.083 0.000 0.800 101 E CB -0.505 29.226 29.700 0.051 0.000 0.746 101 E HN 0.627 nan 8.360 nan 0.000 0.452 102 Q N -0.298 119.560 119.800 0.098 0.000 2.170 102 Q HA -0.122 4.220 4.340 0.002 0.000 0.203 102 Q C 1.466 177.402 176.000 -0.107 0.000 0.976 102 Q CA 1.245 57.023 55.803 -0.042 0.000 0.858 102 Q CB -0.045 28.623 28.738 -0.117 0.000 0.907 102 Q HN 0.320 nan 8.270 nan 0.000 0.433 103 F N -1.245 118.758 119.950 0.089 0.000 2.717 103 F HA 0.050 4.578 4.527 0.002 0.000 0.297 103 F C 1.586 177.468 175.800 0.136 0.000 1.113 103 F CA -0.307 57.757 58.000 0.106 0.000 1.319 103 F CB 0.047 39.114 39.000 0.112 0.000 1.097 103 F HN 0.002 nan 8.300 nan 0.000 0.595 104 L N 2.614 124.020 121.223 0.305 0.000 1.997 104 L HA -0.141 4.200 4.340 0.002 0.000 0.216 104 L C -0.817 176.218 176.870 0.275 0.000 1.074 104 L CA 2.405 57.396 54.840 0.251 0.000 0.763 104 L CB -1.845 40.291 42.059 0.129 0.000 0.890 104 L HN -0.096 nan 8.230 nan 0.000 0.434 105 P HA -0.139 nan 4.420 nan 0.000 0.229 105 P C 0.959 178.355 177.300 0.161 0.000 1.150 105 P CA 1.446 64.647 63.100 0.169 0.000 0.765 105 P CB -0.083 31.675 31.700 0.096 0.000 0.783 106 K N -1.487 119.033 120.400 0.199 0.000 2.399 106 K HA 0.265 4.586 4.320 0.002 0.000 0.196 106 K C 1.078 177.814 176.600 0.226 0.000 1.103 106 K CA -0.073 56.325 56.287 0.185 0.000 0.986 106 K CB 0.294 32.915 32.500 0.201 0.000 0.952 106 K HN 0.025 nan 8.250 nan 0.000 0.541 107 A N 1.341 124.343 122.820 0.302 0.000 2.475 107 A HA -0.041 4.280 4.320 0.002 0.000 0.239 107 A C 0.779 178.571 177.584 0.347 0.000 1.087 107 A CA 0.525 52.765 52.037 0.339 0.000 0.779 107 A CB 0.346 19.582 19.000 0.393 0.000 1.036 107 A HN 0.112 nan 8.150 nan 0.000 0.506 108 Q N -0.746 119.243 119.800 0.316 0.000 2.157 108 Q HA 0.268 4.610 4.340 0.002 0.000 0.235 108 Q C -0.224 175.973 176.000 0.329 0.000 0.803 108 Q CA 0.588 56.509 55.803 0.195 0.000 0.967 108 Q CB 0.586 29.382 28.738 0.097 0.000 1.150 108 Q HN 0.790 nan 8.270 nan 0.000 0.482 109 K N -0.298 120.354 120.400 0.421 0.000 2.575 109 K HA 0.569 4.890 4.320 0.002 0.000 0.279 109 K C -1.726 174.943 176.600 0.114 0.000 0.969 109 K CA -0.443 56.035 56.287 0.317 0.000 0.868 109 K CB 1.344 33.901 32.500 0.095 0.000 1.457 109 K HN -0.058 nan 8.250 nan 0.000 0.426 110 L N 3.598 124.771 121.223 -0.084 0.000 2.409 110 L HA 0.490 4.831 4.340 0.002 0.000 0.272 110 L C -1.471 175.282 176.870 -0.195 0.000 0.980 110 L CA -0.942 53.778 54.840 -0.200 0.000 0.826 110 L CB 1.539 43.316 42.059 -0.469 0.000 1.268 110 L HN 0.625 nan 8.230 nan 0.000 0.407 111 Y N 4.284 124.555 120.300 -0.049 0.000 2.356 111 Y HA 0.637 5.188 4.550 0.002 0.000 0.334 111 Y C -0.258 175.651 175.900 0.015 0.000 0.958 111 Y CA -0.674 57.463 58.100 0.061 0.000 1.196 111 Y CB 1.178 39.669 38.460 0.052 0.000 1.137 111 Y HN 0.301 nan 8.280 nan 0.000 0.485 112 L N 3.014 124.328 121.223 0.153 0.000 2.408 112 L HA 0.683 5.024 4.340 0.002 0.000 0.268 112 L C -0.534 176.302 176.870 -0.057 0.000 0.986 112 L CA -0.895 53.881 54.840 -0.106 0.000 0.820 112 L CB 2.346 44.130 42.059 -0.457 0.000 1.303 112 L HN 0.421 nan 8.230 nan 0.000 0.411 113 T N 0.673 115.162 114.554 -0.109 0.000 2.770 113 T HA 0.352 4.703 4.350 0.002 0.000 0.297 113 T C -0.384 174.130 174.700 -0.310 0.000 0.997 113 T CA -0.515 61.557 62.100 -0.046 0.000 0.949 113 T CB 0.124 69.056 68.868 0.107 0.000 0.941 113 T HN 0.330 nan 8.240 nan 0.000 0.457 114 H N 3.706 122.738 119.070 -0.064 0.000 2.705 114 H HA 0.332 4.889 4.556 0.002 0.000 0.291 114 H C -0.028 175.211 175.328 -0.148 0.000 1.085 114 H CA -0.295 55.701 56.048 -0.088 0.000 1.357 114 H CB 0.621 30.364 29.762 -0.032 0.000 1.419 114 H HN 0.511 nan 8.280 nan 0.000 0.462 115 I N 2.792 123.267 120.570 -0.159 0.000 2.312 115 I HA -0.033 4.138 4.170 0.002 0.000 0.290 115 I C 0.556 176.603 176.117 -0.117 0.000 1.008 115 I CA -0.702 60.439 61.300 -0.265 0.000 1.226 115 I CB 1.160 38.726 38.000 -0.723 0.000 1.371 115 I HN 0.469 nan 8.210 nan 0.000 0.468 116 D N 7.065 127.456 120.400 -0.016 0.000 2.482 116 D HA 0.346 4.987 4.640 0.002 0.000 0.244 116 D C -0.417 175.954 176.300 0.118 0.000 1.242 116 D CA 0.216 54.254 54.000 0.063 0.000 1.097 116 D CB 0.181 41.042 40.800 0.102 0.000 1.109 116 D HN 0.632 nan 8.370 nan 0.000 0.510 117 A N 3.596 126.458 122.820 0.070 0.000 2.512 117 A HA 0.362 4.683 4.320 0.002 0.000 0.294 117 A C -0.747 176.893 177.584 0.094 0.000 1.054 117 A CA -0.982 51.122 52.037 0.111 0.000 0.756 117 A CB 1.022 20.023 19.000 0.003 0.000 1.293 117 A HN 0.424 nan 8.150 nan 0.000 0.395 118 E N 1.276 121.540 120.200 0.106 0.000 2.229 118 E HA 0.507 4.859 4.350 0.002 0.000 0.283 118 E C -0.191 176.463 176.600 0.089 0.000 1.030 118 E CA -0.684 55.768 56.400 0.087 0.000 0.836 118 E CB 2.014 31.759 29.700 0.075 0.000 1.068 118 E HN 1.081 nan 8.360 nan 0.000 0.401 119 V N -0.048 119.913 119.914 0.079 0.000 3.120 119 V HA 0.346 4.467 4.120 0.002 0.000 0.303 119 V C -0.910 175.211 176.094 0.045 0.000 1.238 119 V CA -1.035 61.304 62.300 0.065 0.000 1.008 119 V CB 2.196 34.058 31.823 0.066 0.000 1.064 119 V HN 0.714 nan 8.190 nan 0.000 0.434 120 E N 1.831 122.051 120.200 0.034 0.000 2.152 120 E HA 0.610 4.961 4.350 0.002 0.000 0.285 120 E C -0.082 176.525 176.600 0.010 0.000 1.043 120 E CA 0.378 56.796 56.400 0.030 0.000 0.839 120 E CB 1.159 30.879 29.700 0.034 0.000 1.069 120 E HN 1.179 nan 8.360 nan 0.000 0.399 121 G N 3.342 112.146 108.800 0.007 0.000 2.660 121 G HA2 0.098 4.059 3.960 0.002 0.000 0.294 121 G HA3 0.098 4.059 3.960 0.002 0.000 0.294 121 G C 0.093 175.004 174.900 0.018 0.000 1.369 121 G CA -0.479 44.609 45.100 -0.019 0.000 0.912 121 G HN 0.447 nan 8.290 nan 0.000 0.479 122 D N -0.250 120.162 120.400 0.020 0.000 2.083 122 D HA -0.016 4.625 4.640 0.002 0.000 0.199 122 D C 2.020 178.401 176.300 0.136 0.000 0.980 122 D CA 1.795 55.834 54.000 0.065 0.000 0.851 122 D CB -0.115 40.700 40.800 0.025 0.000 0.997 122 D HN 0.559 nan 8.370 nan 0.000 0.449 123 T N -1.362 113.235 114.554 0.072 0.000 2.904 123 T HA 0.320 4.671 4.350 0.002 0.000 0.290 123 T C -0.091 174.574 174.700 -0.057 0.000 1.018 123 T CA -0.455 61.724 62.100 0.132 0.000 1.075 123 T CB 1.111 70.046 68.868 0.112 0.000 0.986 123 T HN 0.127 nan 8.240 nan 0.000 0.523 124 H N 0.616 119.762 119.070 0.126 0.000 2.768 124 H HA 0.355 4.912 4.556 0.002 0.000 0.371 124 H C -0.969 174.479 175.328 0.201 0.000 1.151 124 H CA -0.695 55.445 56.048 0.154 0.000 1.165 124 H CB 1.801 31.630 29.762 0.112 0.000 1.722 124 H HN 0.689 nan 8.280 nan 0.000 0.543 125 F N 4.200 124.242 119.950 0.154 0.000 2.450 125 F HA 0.206 4.734 4.527 0.002 0.000 0.339 125 F C -1.957 173.923 175.800 0.134 0.000 1.146 125 F CA -1.862 56.181 58.000 0.073 0.000 1.267 125 F CB 0.632 39.586 39.000 -0.076 0.000 1.178 125 F HN 0.284 nan 8.300 nan 0.000 0.585 126 P HA -0.048 nan 4.420 nan 0.000 0.265 126 P C -1.067 176.177 177.300 -0.093 0.000 1.193 126 P CA 0.023 62.953 63.100 -0.284 0.000 0.765 126 P CB 0.427 31.900 31.700 -0.379 0.000 0.823 127 D N 2.719 123.125 120.400 0.010 0.000 2.389 127 D HA 0.017 4.658 4.640 0.002 0.000 0.263 127 D C -0.516 175.820 176.300 0.059 0.000 1.255 127 D CA 0.266 54.282 54.000 0.028 0.000 0.914 127 D CB -0.472 40.325 40.800 -0.004 0.000 1.116 127 D HN 0.267 nan 8.370 nan 0.000 0.502 128 Y N 1.042 121.365 120.300 0.038 0.000 2.341 128 Y HA 0.522 5.073 4.550 0.002 0.000 0.337 128 Y C -0.021 175.960 175.900 0.136 0.000 1.014 128 Y CA -1.525 56.611 58.100 0.060 0.000 1.111 128 Y CB 0.835 39.251 38.460 -0.073 0.000 1.194 128 Y HN 0.084 nan 8.280 nan 0.000 0.462 129 E N 6.526 126.875 120.200 0.248 0.000 2.292 129 E HA 0.166 4.518 4.350 0.002 0.000 0.265 129 E C -1.912 174.889 176.600 0.336 0.000 1.093 129 E CA -2.241 54.272 56.400 0.189 0.000 0.922 129 E CB 0.842 30.647 29.700 0.176 0.000 1.001 129 E HN 0.533 nan 8.360 nan 0.000 0.444 130 P HA -0.125 nan 4.420 nan 0.000 0.221 130 P C 0.008 177.453 177.300 0.241 0.000 1.145 130 P CA 0.955 64.179 63.100 0.207 0.000 0.795 130 P CB 0.336 32.061 31.700 0.042 0.000 0.775 131 D N -0.951 119.551 120.400 0.170 0.000 2.347 131 D HA -0.054 4.587 4.640 0.002 0.000 0.213 131 D C 0.892 177.255 176.300 0.106 0.000 0.985 131 D CA 0.749 54.819 54.000 0.116 0.000 0.879 131 D CB -0.260 40.580 40.800 0.067 0.000 0.919 131 D HN 0.164 nan 8.370 nan 0.000 0.526 132 D N -0.944 119.550 120.400 0.158 0.000 2.346 132 D HA 0.029 4.670 4.640 0.002 0.000 0.206 132 D C -0.055 176.103 176.300 -0.237 0.000 1.001 132 D CA 0.210 54.193 54.000 -0.029 0.000 0.871 132 D CB 0.257 41.041 40.800 -0.026 0.000 0.943 132 D HN 0.174 nan 8.370 nan 0.000 0.518 133 W N 1.196 122.578 121.300 0.138 0.000 2.606 133 W HA 0.400 5.061 4.660 0.002 0.000 0.332 133 W C 0.086 176.670 176.519 0.109 0.000 1.052 133 W CA -1.018 56.407 57.345 0.133 0.000 1.223 133 W CB 1.128 30.709 29.460 0.202 0.000 1.383 133 W HN -0.315 nan 8.180 nan 0.000 0.524 134 E N 1.647 122.009 120.200 0.270 0.000 2.145 134 E HA 0.378 4.729 4.350 0.002 0.000 0.270 134 E C -0.683 176.034 176.600 0.194 0.000 0.906 134 E CA -0.576 55.932 56.400 0.180 0.000 0.761 134 E CB 1.449 31.206 29.700 0.094 0.000 1.116 134 E HN 0.218 nan 8.360 nan 0.000 0.408 135 S N 3.701 119.499 115.700 0.163 0.000 2.430 135 S HA 0.102 4.573 4.470 0.002 0.000 0.282 135 S C 0.724 175.400 174.600 0.127 0.000 1.186 135 S CA -0.355 57.934 58.200 0.148 0.000 1.060 135 S CB 0.470 63.739 63.200 0.116 0.000 0.966 135 S HN 0.568 nan 8.310 nan 0.000 0.501 136 V N 3.544 123.550 119.914 0.153 0.000 3.621 136 V HA 0.573 4.694 4.120 0.002 0.000 0.285 136 V C -0.111 176.136 176.094 0.256 0.000 1.346 136 V CA -0.178 62.218 62.300 0.160 0.000 1.104 136 V CB -1.003 30.900 31.823 0.133 0.000 0.913 136 V HN 0.719 nan 8.190 nan 0.000 0.432 137 F N 0.744 120.746 119.950 0.087 0.000 2.688 137 F HA 0.711 5.239 4.527 0.002 0.000 0.308 137 F C -0.909 174.963 175.800 0.119 0.000 1.117 137 F CA 0.154 58.219 58.000 0.109 0.000 0.976 137 F CB 1.615 40.704 39.000 0.147 0.000 1.291 137 F HN 0.124 nan 8.300 nan 0.000 0.439 138 S N 4.008 119.191 115.700 -0.861 0.000 2.547 138 S HA 0.717 5.188 4.470 0.002 0.000 0.270 138 S C -1.760 172.293 174.600 -0.913 0.000 1.150 138 S CA -0.487 57.368 58.200 -0.574 0.000 0.850 138 S CB 2.078 65.145 63.200 -0.222 0.000 1.118 138 S HN 1.025 nan 8.310 nan 0.000 0.461 139 E N 1.730 121.685 120.200 -0.409 0.000 2.683 139 E HA 0.317 4.668 4.350 0.002 0.000 0.339 139 E C -2.095 174.283 176.600 -0.370 0.000 0.921 139 E CA -0.495 55.712 56.400 -0.322 0.000 0.786 139 E CB 0.896 30.585 29.700 -0.018 0.000 1.363 139 E HN 0.601 nan 8.360 nan 0.000 0.401 140 F N 5.127 124.695 119.950 -0.637 0.000 2.408 140 F HA 0.487 5.015 4.527 0.002 0.000 0.344 140 F C -0.722 174.498 175.800 -0.967 0.000 1.112 140 F CA -0.032 57.570 58.000 -0.663 0.000 1.096 140 F CB 0.709 39.459 39.000 -0.416 0.000 1.129 140 F HN 0.443 nan 8.300 nan 0.000 0.486 141 H N 3.804 121.956 119.070 -1.531 0.000 2.717 141 H HA 0.255 4.812 4.556 0.002 0.000 0.366 141 H C -0.986 173.510 175.328 -1.386 0.000 1.132 141 H CA -0.861 54.403 56.048 -1.306 0.000 1.180 141 H CB 1.859 30.695 29.762 -1.544 0.000 1.678 141 H HN 0.522 nan 8.280 nan 0.000 0.537 142 D N 0.703 120.719 120.400 -0.640 0.000 2.354 142 D HA 0.355 4.997 4.640 0.002 0.000 0.247 142 D C 0.448 176.620 176.300 -0.213 0.000 1.138 142 D CA -0.359 53.411 54.000 -0.384 0.000 0.958 142 D CB 1.128 41.851 40.800 -0.130 0.000 1.144 142 D HN 0.627 nan 8.370 nan 0.000 0.458 143 A N 1.093 123.851 122.820 -0.102 0.000 2.386 143 A HA 0.456 4.777 4.320 0.002 0.000 0.246 143 A C 0.073 177.656 177.584 -0.002 0.000 1.089 143 A CA -0.062 51.971 52.037 -0.006 0.000 0.790 143 A CB 0.202 19.200 19.000 -0.005 0.000 1.042 143 A HN 0.689 nan 8.150 nan 0.000 0.497 144 D N -2.151 118.264 120.400 0.025 0.000 2.921 144 D HA 0.469 5.111 4.640 0.002 0.000 0.329 144 D C 0.362 176.673 176.300 0.018 0.000 1.293 144 D CA 0.087 54.098 54.000 0.018 0.000 0.964 144 D CB 0.559 41.373 40.800 0.025 0.000 1.435 144 D HN 0.547 nan 8.370 nan 0.000 0.548 145 A N -1.051 121.779 122.820 0.016 0.000 2.259 145 A HA -0.088 4.234 4.320 0.002 0.000 0.212 145 A C 1.347 178.942 177.584 0.019 0.000 1.178 145 A CA 1.339 53.384 52.037 0.014 0.000 0.734 145 A CB -0.591 18.416 19.000 0.012 0.000 0.774 145 A HN 0.447 nan 8.150 nan 0.000 0.481 146 Q N -1.121 118.695 119.800 0.026 0.000 2.342 146 Q HA 0.114 4.456 4.340 0.002 0.000 0.261 146 Q C -0.533 175.488 176.000 0.033 0.000 0.841 146 Q CA -0.085 55.734 55.803 0.027 0.000 0.969 146 Q CB 0.330 29.084 28.738 0.026 0.000 1.136 146 Q HN 0.541 nan 8.270 nan 0.000 0.528 147 N N 1.792 120.518 118.700 0.044 0.000 2.501 147 N HA 0.062 4.803 4.740 0.002 0.000 0.245 147 N C 0.622 176.174 175.510 0.071 0.000 0.974 147 N CA 0.127 53.210 53.050 0.055 0.000 0.941 147 N CB 1.767 40.302 38.487 0.081 0.000 1.122 147 N HN 0.112 nan 8.380 nan 0.000 0.507 148 S N 1.408 117.166 115.700 0.097 0.000 2.440 148 S HA -0.123 4.348 4.470 0.002 0.000 0.238 148 S C 0.273 174.868 174.600 -0.009 0.000 1.010 148 S CA 1.048 59.298 58.200 0.084 0.000 0.972 148 S CB -0.163 63.165 63.200 0.214 0.000 0.774 148 S HN 0.621 nan 8.310 nan 0.000 0.501 149 H N 0.367 119.453 119.070 0.027 0.000 2.985 149 H HA 0.606 5.163 4.556 0.002 0.000 0.360 149 H C -0.504 174.844 175.328 0.033 0.000 1.221 149 H CA -0.444 55.612 56.048 0.013 0.000 1.121 149 H CB 1.486 31.242 29.762 -0.010 0.000 1.854 149 H HN 0.244 nan 8.280 nan 0.000 0.551 150 S N 0.935 116.690 115.700 0.091 0.000 2.580 150 S HA 0.479 4.950 4.470 0.002 0.000 0.274 150 S C -0.754 173.799 174.600 -0.079 0.000 1.329 150 S CA -0.489 57.640 58.200 -0.117 0.000 1.036 150 S CB 0.077 63.180 63.200 -0.161 0.000 0.919 150 S HN 0.642 nan 8.310 nan 0.000 0.515 151 Y N -1.573 118.442 120.300 -0.475 0.000 2.609 151 Y HA 0.750 5.302 4.550 0.002 0.000 0.336 151 Y C -0.930 174.667 175.900 -0.506 0.000 1.129 151 Y CA -1.768 56.063 58.100 -0.448 0.000 1.040 151 Y CB 0.706 38.855 38.460 -0.517 0.000 1.310 151 Y HN 0.908 nan 8.280 nan 0.000 0.460 152 C N 3.357 122.509 119.300 -0.247 0.000 2.481 152 C HA 0.761 5.222 4.460 0.002 0.000 0.324 152 C C -1.468 173.445 174.990 -0.129 0.000 1.170 152 C CA -0.787 58.100 59.018 -0.218 0.000 1.361 152 C CB -0.680 27.099 27.740 0.064 0.000 1.977 152 C HN 0.650 nan 8.230 nan 0.000 0.459 153 F N 3.954 123.890 119.950 -0.023 0.000 2.410 153 F HA 0.606 5.134 4.527 0.002 0.000 0.348 153 F C 0.527 176.393 175.800 0.110 0.000 1.106 153 F CA 0.029 57.940 58.000 -0.148 0.000 1.163 153 F CB 0.854 39.560 39.000 -0.490 0.000 1.129 153 F HN 0.648 nan 8.300 nan 0.000 0.516 154 E N 3.214 123.672 120.200 0.430 0.000 2.331 154 E HA 0.645 4.997 4.350 0.002 0.000 0.275 154 E C -1.697 175.124 176.600 0.368 0.000 0.895 154 E CA -0.625 56.019 56.400 0.406 0.000 0.753 154 E CB 2.018 31.944 29.700 0.376 0.000 1.216 154 E HN 0.536 nan 8.360 nan 0.000 0.434 155 I N 4.608 125.379 120.570 0.336 0.000 2.466 155 I HA 0.375 4.546 4.170 0.002 0.000 0.289 155 I C -0.870 175.310 176.117 0.105 0.000 1.026 155 I CA -0.501 60.874 61.300 0.124 0.000 1.078 155 I CB 1.391 39.429 38.000 0.064 0.000 1.249 155 I HN 0.332 nan 8.210 nan 0.000 0.429 156 L N 5.476 126.725 121.223 0.044 0.000 2.354 156 L HA 0.619 4.960 4.340 0.002 0.000 0.269 156 L C -0.610 176.420 176.870 0.267 0.000 1.005 156 L CA -0.776 54.169 54.840 0.175 0.000 0.819 156 L CB 2.231 44.400 42.059 0.185 0.000 1.311 156 L HN 0.526 nan 8.230 nan 0.000 0.423 157 E N 1.317 121.693 120.200 0.294 0.000 2.195 157 E HA 0.411 4.762 4.350 0.002 0.000 0.271 157 E C -0.899 175.748 176.600 0.078 0.000 0.923 157 E CA -0.893 55.630 56.400 0.205 0.000 0.790 157 E CB 2.305 32.050 29.700 0.076 0.000 1.155 157 E HN 0.341 nan 8.360 nan 0.000 0.402 158 R N 2.623 122.961 120.500 -0.270 0.000 2.401 158 R HA 0.174 4.516 4.340 0.002 0.000 0.299 158 R C 0.144 176.235 176.300 -0.349 0.000 1.064 158 R CA 0.017 55.668 56.100 -0.748 0.000 1.000 158 R CB 0.530 30.334 30.300 -0.827 0.000 0.973 158 R HN 0.408 nan 8.270 nan 0.000 0.438 159 R N 0.000 120.322 120.500 -0.297 0.000 2.786 159 R HA 0.000 4.341 4.340 0.002 0.000 0.208 159 R CA 0.000 56.009 56.100 -0.152 0.000 0.921 159 R CB 0.000 30.244 30.300 -0.094 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535