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 2p9j_1_E DATA FIRST_RESID 1 DATA SEQUENCE ALRDRVKKLK LLIXDIDGVL TDGKLYYTXX XXXIKVFNVL DGIGIKLLQK DATA SEQUENCE XGITLAVISG XXSAPLITRL KELGVEEIYT GSXKKLEIYE KIKEKYSLKD DATA SEQUENCE EEIGFIGDDV VDIEVXKKVG FPVAVRNAVE EVRKVAVYIT QRNGGEGALR DATA SEQUENCE EVAELIHFLK N 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.627 177.584 0.072 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 L N 0.246 121.522 121.223 0.087 0.000 2.093 2 L HA 0.131 4.472 4.340 0.001 0.000 0.208 2 L C 2.079 179.005 176.870 0.093 0.000 1.085 2 L CA 2.307 57.224 54.840 0.128 0.000 0.755 2 L CB -0.507 41.636 42.059 0.139 0.000 0.904 2 L HN 0.479 nan 8.230 nan 0.000 0.435 3 R N -0.598 119.933 120.500 0.052 0.000 2.148 3 R HA -0.101 4.239 4.340 0.001 0.000 0.223 3 R C 1.701 177.997 176.300 -0.006 0.000 1.088 3 R CA 1.080 57.187 56.100 0.011 0.000 0.985 3 R CB -0.196 30.108 30.300 0.006 0.000 0.880 3 R HN 0.398 nan 8.270 nan 0.000 0.451 4 D N 0.159 120.569 120.400 0.016 0.000 2.123 4 D HA -0.085 4.555 4.640 0.001 0.000 0.200 4 D C 1.843 178.152 176.300 0.014 0.000 0.976 4 D CA 1.121 55.129 54.000 0.013 0.000 0.831 4 D CB 0.049 40.864 40.800 0.025 0.000 0.974 4 D HN 0.101 nan 8.370 nan 0.000 0.469 5 R N 0.093 120.621 120.500 0.048 0.000 2.081 5 R HA -0.040 4.300 4.340 0.001 0.000 0.235 5 R C 2.322 178.593 176.300 -0.049 0.000 1.131 5 R CA 0.570 56.715 56.100 0.075 0.000 0.960 5 R CB -0.327 30.106 30.300 0.223 0.000 0.856 5 R HN 0.065 nan 8.270 nan 0.000 0.436 6 V N 1.375 121.197 119.914 -0.153 0.000 2.427 6 V HA -0.246 3.875 4.120 0.001 0.000 0.248 6 V C 2.335 178.310 176.094 -0.199 0.000 1.051 6 V CA 1.633 63.729 62.300 -0.341 0.000 1.048 6 V CB -0.385 31.253 31.823 -0.309 0.000 0.666 6 V HN 0.302 nan 8.190 nan 0.000 0.456 7 K N 0.263 120.596 120.400 -0.111 0.000 2.097 7 K HA -0.196 4.124 4.320 0.001 0.000 0.206 7 K C 2.062 178.627 176.600 -0.060 0.000 1.049 7 K CA 1.492 57.733 56.287 -0.077 0.000 0.933 7 K CB -0.063 32.406 32.500 -0.051 0.000 0.717 7 K HN 0.398 nan 8.250 nan 0.000 0.442 8 K N 0.352 120.724 120.400 -0.046 0.000 2.366 8 K HA -0.029 4.292 4.320 0.001 0.000 0.198 8 K C 0.283 176.867 176.600 -0.026 0.000 1.044 8 K CA -0.145 56.130 56.287 -0.021 0.000 0.973 8 K CB -0.001 32.502 32.500 0.005 0.000 0.767 8 K HN 0.055 nan 8.250 nan 0.000 0.475 9 L N 1.996 123.180 121.223 -0.065 0.000 2.534 9 L HA -0.055 4.286 4.340 0.001 0.000 0.271 9 L C 0.504 177.345 176.870 -0.049 0.000 1.178 9 L CA 0.992 55.791 54.840 -0.067 0.000 0.907 9 L CB 0.403 42.358 42.059 -0.174 0.000 1.164 9 L HN -0.020 nan 8.230 nan 0.000 0.482 10 K N 4.803 125.189 120.400 -0.023 0.000 2.474 10 K HA 0.302 4.623 4.320 0.001 0.000 0.204 10 K C -0.565 176.005 176.600 -0.050 0.000 1.220 10 K CA -0.155 56.116 56.287 -0.026 0.000 0.966 10 K CB 0.854 33.350 32.500 -0.007 0.000 1.049 10 K HN 0.500 nan 8.250 nan 0.000 0.554 11 L N 1.842 123.040 121.223 -0.041 0.000 2.470 11 L HA 0.408 4.749 4.340 0.001 0.000 0.268 11 L C -1.950 174.917 176.870 -0.003 0.000 0.964 11 L CA -0.996 53.799 54.840 -0.075 0.000 0.839 11 L CB 1.895 43.866 42.059 -0.148 0.000 1.276 11 L HN -0.099 nan 8.230 nan 0.000 0.403 12 L N 5.928 127.143 121.223 -0.013 0.000 2.305 12 L HA 0.638 4.979 4.340 0.001 0.000 0.284 12 L C -0.723 176.131 176.870 -0.027 0.000 1.013 12 L CA 0.068 54.922 54.840 0.025 0.000 0.819 12 L CB 1.225 43.310 42.059 0.043 0.000 1.227 12 L HN 0.491 nan 8.230 nan 0.000 0.417 16 I N -0.249 120.343 120.570 0.035 0.000 2.522 16 I HA 0.016 4.186 4.170 0.001 0.000 0.240 16 I C 0.369 176.522 176.117 0.059 0.000 1.078 16 I CA 1.010 62.343 61.300 0.055 0.000 1.422 16 I CB -0.464 37.575 38.000 0.064 0.000 1.188 16 I HN 0.279 nan 8.210 nan 0.000 0.442 17 D N 1.568 122.002 120.400 0.056 0.000 2.371 17 D HA 0.363 5.003 4.640 0.001 0.000 0.256 17 D C 1.241 177.567 176.300 0.044 0.000 1.193 17 D CA 0.990 55.021 54.000 0.052 0.000 0.881 17 D CB 1.132 41.961 40.800 0.048 0.000 1.143 17 D HN 0.532 nan 8.370 nan 0.000 0.473 18 G N 1.180 110.003 108.800 0.039 0.000 2.213 18 G HA2 -0.293 3.668 3.960 0.001 0.000 0.236 18 G HA3 -0.293 3.668 3.960 0.001 0.000 0.236 18 G C 0.854 175.769 174.900 0.025 0.000 0.991 18 G CA 0.224 45.342 45.100 0.029 0.000 0.629 18 G HN 0.473 nan 8.290 nan 0.000 0.517 19 V N -0.635 119.296 119.914 0.029 0.000 3.137 19 V HA 0.376 4.496 4.120 0.001 0.000 0.236 19 V C 1.812 177.919 176.094 0.022 0.000 1.260 19 V CA 1.378 63.691 62.300 0.021 0.000 1.244 19 V CB 0.551 32.383 31.823 0.015 0.000 1.016 19 V HN 0.172 nan 8.190 nan 0.000 0.477 20 L N -0.248 121.000 121.223 0.041 0.000 2.693 20 L HA 0.394 4.735 4.340 0.001 0.000 0.235 20 L C 0.515 177.419 176.870 0.056 0.000 1.127 20 L CA 0.989 55.860 54.840 0.052 0.000 0.914 20 L CB 0.242 42.377 42.059 0.127 0.000 1.193 20 L HN 0.330 nan 8.230 nan 0.000 0.502 21 T N -2.024 112.563 114.554 0.055 0.000 2.864 21 T HA 0.256 4.606 4.350 0.001 0.000 0.299 21 T C 0.138 174.864 174.700 0.044 0.000 1.166 21 T CA -0.388 61.749 62.100 0.062 0.000 1.007 21 T CB 2.127 71.048 68.868 0.087 0.000 1.219 21 T HN 0.019 nan 8.240 nan 0.000 0.506 22 D N -0.656 119.773 120.400 0.049 0.000 2.340 22 D HA 0.269 4.910 4.640 0.001 0.000 0.220 22 D C 1.550 177.865 176.300 0.025 0.000 1.039 22 D CA 0.646 54.666 54.000 0.033 0.000 0.866 22 D CB -0.263 40.557 40.800 0.035 0.000 0.913 22 D HN 0.988 nan 8.370 nan 0.000 0.523 23 G N 0.020 108.841 108.800 0.035 0.000 2.195 23 G HA2 -0.299 3.662 3.960 0.001 0.000 0.246 23 G HA3 -0.299 3.662 3.960 0.001 0.000 0.246 23 G C 0.134 175.035 174.900 0.001 0.000 0.984 23 G CA -0.004 45.109 45.100 0.022 0.000 0.633 23 G HN 0.437 nan 8.290 nan 0.000 0.525 24 K N 0.112 120.503 120.400 -0.016 0.000 2.350 24 K HA 0.522 4.843 4.320 0.001 0.000 0.279 24 K C -0.439 176.088 176.600 -0.122 0.000 1.027 24 K CA -0.446 55.766 56.287 -0.125 0.000 0.969 24 K CB 1.468 33.835 32.500 -0.222 0.000 0.954 24 K HN 0.149 nan 8.250 nan 0.000 0.474 25 L N 4.496 125.617 121.223 -0.170 0.000 2.298 25 L HA 0.305 4.646 4.340 0.001 0.000 0.284 25 L C -1.536 175.266 176.870 -0.113 0.000 1.013 25 L CA -0.466 54.349 54.840 -0.042 0.000 0.824 25 L CB 0.510 42.593 42.059 0.040 0.000 1.221 25 L HN 0.423 nan 8.230 nan 0.000 0.418 26 Y N 5.169 125.527 120.300 0.095 0.000 2.341 26 Y HA 0.415 4.965 4.550 0.000 0.000 0.340 26 Y C -0.760 175.221 175.900 0.136 0.000 0.997 26 Y CA 0.046 58.206 58.100 0.099 0.000 1.149 26 Y CB 1.018 39.514 38.460 0.059 0.000 1.171 26 Y HN 0.553 nan 8.280 nan 0.000 0.494 27 Y N 2.306 122.680 120.300 0.124 0.000 2.425 27 Y HA 0.509 5.059 4.550 0.000 0.000 0.344 27 Y C -0.105 175.833 175.900 0.063 0.000 0.969 27 Y CA -0.625 57.518 58.100 0.071 0.000 1.052 27 Y CB 1.984 40.463 38.460 0.032 0.000 1.215 27 Y HN 0.673 nan 8.280 nan 0.000 0.451 35 K N 4.397 124.823 120.400 0.044 0.000 2.174 35 K HA 0.661 4.982 4.320 0.001 0.000 0.275 35 K C -0.133 176.510 176.600 0.072 0.000 1.015 35 K CA -0.305 56.028 56.287 0.077 0.000 0.933 35 K CB 1.876 34.409 32.500 0.054 0.000 1.025 35 K HN 0.832 nan 8.250 nan 0.000 0.463 36 V N 0.193 120.181 119.914 0.124 0.000 2.350 36 V HA 0.674 4.795 4.120 0.001 0.000 0.285 36 V C -0.641 175.573 176.094 0.200 0.000 1.014 36 V CA -0.842 61.529 62.300 0.118 0.000 0.831 36 V CB 0.376 32.264 31.823 0.109 0.000 1.000 36 V HN 0.783 nan 8.190 nan 0.000 0.433 37 F N 4.163 124.120 119.950 0.011 0.000 2.522 37 F HA 0.564 5.092 4.527 0.001 0.000 0.324 37 F C 0.252 176.058 175.800 0.009 0.000 1.077 37 F CA -0.732 57.275 58.000 0.013 0.000 0.944 37 F CB 1.882 40.886 39.000 0.007 0.000 1.175 37 F HN 0.641 nan 8.300 nan 0.000 0.468 38 N N 4.375 122.607 118.700 -0.780 0.000 2.414 38 N HA 0.087 4.828 4.740 0.001 0.000 0.256 38 N C 0.589 175.591 175.510 -0.848 0.000 1.029 38 N CA 0.023 52.696 53.050 -0.628 0.000 0.948 38 N CB 1.938 40.187 38.487 -0.398 0.000 1.102 38 N HN 0.706 nan 8.380 nan 0.000 0.496 39 V N 5.109 124.803 119.914 -0.366 0.000 2.759 39 V HA -0.152 3.968 4.120 0.001 0.000 0.256 39 V C 2.080 178.088 176.094 -0.143 0.000 1.080 39 V CA 1.416 63.615 62.300 -0.169 0.000 1.101 39 V CB -0.173 31.630 31.823 -0.033 0.000 0.698 39 V HN 0.630 nan 8.190 nan 0.000 0.477 40 L N -0.621 120.501 121.223 -0.169 0.000 2.109 40 L HA -0.102 4.239 4.340 0.001 0.000 0.207 40 L C 2.256 179.061 176.870 -0.110 0.000 1.086 40 L CA 1.431 56.207 54.840 -0.107 0.000 0.760 40 L CB -0.683 41.324 42.059 -0.087 0.000 0.910 40 L HN 0.277 nan 8.230 nan 0.000 0.437 41 D N 0.273 120.548 120.400 -0.208 0.000 2.178 41 D HA -0.128 4.513 4.640 0.001 0.000 0.201 41 D C 2.151 178.446 176.300 -0.008 0.000 0.980 41 D CA 1.409 55.318 54.000 -0.153 0.000 0.842 41 D CB -0.245 40.384 40.800 -0.284 0.000 0.948 41 D HN 0.354 nan 8.370 nan 0.000 0.472 42 G N 1.134 109.943 108.800 0.015 0.000 2.404 42 G HA2 -0.187 3.773 3.960 0.001 0.000 0.215 42 G HA3 -0.187 3.773 3.960 0.001 0.000 0.215 42 G C 1.559 176.519 174.900 0.101 0.000 1.174 42 G CA 0.199 45.432 45.100 0.222 0.000 0.780 42 G HN 0.159 nan 8.290 nan 0.000 0.537 43 I N 2.023 122.617 120.570 0.041 0.000 2.315 43 I HA -0.056 4.115 4.170 0.001 0.000 0.248 43 I C 3.013 179.133 176.117 0.006 0.000 1.117 43 I CA 1.124 62.433 61.300 0.014 0.000 1.404 43 I CB -1.618 36.378 38.000 -0.006 0.000 1.071 43 I HN 0.216 nan 8.210 nan 0.000 0.419 44 G N 1.230 110.034 108.800 0.006 0.000 2.421 44 G HA2 -0.213 3.747 3.960 0.001 0.000 0.216 44 G HA3 -0.213 3.747 3.960 0.001 0.000 0.216 44 G C 1.858 176.772 174.900 0.023 0.000 1.171 44 G CA 0.575 45.680 45.100 0.009 0.000 0.775 44 G HN 0.338 nan 8.290 nan 0.000 0.543 45 I N 0.441 121.040 120.570 0.048 0.000 2.151 45 I HA -0.195 3.975 4.170 0.001 0.000 0.243 45 I C 2.763 178.899 176.117 0.032 0.000 1.080 45 I CA 1.196 62.528 61.300 0.054 0.000 1.339 45 I CB -0.053 38.003 38.000 0.093 0.000 1.039 45 I HN 0.006 nan 8.210 nan 0.000 0.409 46 K N 0.188 120.605 120.400 0.028 0.000 2.097 46 K HA -0.151 4.170 4.320 0.001 0.000 0.206 46 K C 2.087 178.683 176.600 -0.006 0.000 1.049 46 K CA 1.289 57.583 56.287 0.012 0.000 0.933 46 K CB -0.697 31.809 32.500 0.010 0.000 0.717 46 K HN 0.220 nan 8.250 nan 0.000 0.442 47 L N 1.180 122.392 121.223 -0.018 0.000 2.056 47 L HA -0.085 4.256 4.340 0.001 0.000 0.207 47 L C 2.143 179.001 176.870 -0.020 0.000 1.078 47 L CA 1.230 56.044 54.840 -0.043 0.000 0.749 47 L CB -0.401 41.613 42.059 -0.074 0.000 0.901 47 L HN 0.033 nan 8.230 nan 0.000 0.433 48 L N -0.932 120.288 121.223 -0.004 0.000 2.012 48 L HA -0.286 4.055 4.340 0.001 0.000 0.210 48 L C 2.648 179.517 176.870 -0.001 0.000 1.073 48 L CA 1.665 56.506 54.840 0.001 0.000 0.748 48 L CB -0.659 41.405 42.059 0.008 0.000 0.891 48 L HN 0.353 nan 8.230 nan 0.000 0.431 49 Q N -0.095 119.707 119.800 0.002 0.000 2.077 49 Q HA -0.159 4.181 4.340 0.001 0.000 0.206 49 Q C 0.887 176.889 176.000 0.003 0.000 0.989 49 Q CA 1.271 57.077 55.803 0.004 0.000 0.853 49 Q CB -0.087 28.656 28.738 0.008 0.000 0.907 49 Q HN 0.427 nan 8.270 nan 0.000 0.418 53 I N 2.308 122.869 120.570 -0.016 0.000 2.330 53 I HA 0.306 4.476 4.170 0.001 0.000 0.289 53 I C 0.282 176.376 176.117 -0.039 0.000 1.001 53 I CA -0.518 60.763 61.300 -0.031 0.000 1.193 53 I CB 1.739 39.721 38.000 -0.030 0.000 1.345 53 I HN -0.079 nan 8.210 nan 0.000 0.461 54 T N 7.385 121.893 114.554 -0.077 0.000 2.870 54 T HA 0.370 4.721 4.350 0.001 0.000 0.300 54 T C 0.037 174.673 174.700 -0.106 0.000 0.989 54 T CA -0.175 61.853 62.100 -0.119 0.000 1.139 54 T CB 0.292 68.984 68.868 -0.292 0.000 0.920 54 T HN 0.281 nan 8.240 nan 0.000 0.537 55 L N 2.846 124.033 121.223 -0.060 0.000 2.282 55 L HA 0.718 5.059 4.340 0.001 0.000 0.288 55 L C 0.272 177.133 176.870 -0.014 0.000 1.033 55 L CA -0.808 54.014 54.840 -0.031 0.000 0.807 55 L CB 1.160 43.219 42.059 -0.001 0.000 1.209 55 L HN 0.707 nan 8.230 nan 0.000 0.423 56 A N 3.142 125.958 122.820 -0.006 0.000 2.454 56 A HA 0.888 5.209 4.320 0.001 0.000 0.302 56 A C -0.849 176.763 177.584 0.046 0.000 1.079 56 A CA -0.596 51.477 52.037 0.060 0.000 0.731 56 A CB 2.191 21.248 19.000 0.096 0.000 1.299 56 A HN 0.513 nan 8.150 nan 0.000 0.413 57 V N -0.839 119.145 119.914 0.117 0.000 2.735 57 V HA 0.838 4.959 4.120 0.001 0.000 0.310 57 V C -0.817 175.385 176.094 0.181 0.000 1.061 57 V CA -0.658 61.691 62.300 0.082 0.000 0.913 57 V CB 1.414 33.274 31.823 0.062 0.000 1.005 57 V HN 0.695 nan 8.190 nan 0.000 0.428 58 I N 3.392 124.028 120.570 0.109 0.000 2.410 58 I HA 0.633 4.804 4.170 0.001 0.000 0.286 58 I C 0.172 176.370 176.117 0.135 0.000 1.009 58 I CA 0.178 61.576 61.300 0.164 0.000 1.111 58 I CB 1.859 39.956 38.000 0.161 0.000 1.262 58 I HN 0.805 nan 8.210 nan 0.000 0.443 59 S N 2.802 118.586 115.700 0.141 0.000 2.745 59 S HA 0.952 5.422 4.470 0.001 0.000 0.306 59 S C -0.232 174.429 174.600 0.100 0.000 1.137 59 S CA -0.597 57.666 58.200 0.106 0.000 0.900 59 S CB 2.313 65.564 63.200 0.085 0.000 1.176 59 S HN 0.774 nan 8.310 nan 0.000 0.520 64 A N 3.563 126.397 122.820 0.023 0.000 1.908 64 A HA 0.128 4.449 4.320 0.001 0.000 0.218 64 A C 0.474 178.059 177.584 0.000 0.000 1.181 64 A CA 2.015 54.057 52.037 0.009 0.000 0.627 64 A CB -1.843 17.162 19.000 0.009 0.000 0.818 64 A HN 0.608 nan 8.150 nan 0.000 0.445 65 P HA -0.122 nan 4.420 nan 0.000 0.215 65 P C 1.384 178.669 177.300 -0.024 0.000 1.153 65 P CA 0.876 63.975 63.100 -0.000 0.000 0.853 65 P CB -0.071 31.644 31.700 0.024 0.000 0.788 66 L N -0.953 120.262 121.223 -0.013 0.000 2.307 66 L HA 0.049 4.390 4.340 0.001 0.000 0.211 66 L C 2.339 179.159 176.870 -0.083 0.000 1.099 66 L CA 0.910 55.722 54.840 -0.046 0.000 0.816 66 L CB -1.096 40.981 42.059 0.029 0.000 0.952 66 L HN -0.211 nan 8.230 nan 0.000 0.455 67 I N -0.419 120.125 120.570 -0.044 0.000 2.208 67 I HA -0.280 3.891 4.170 0.001 0.000 0.245 67 I C 2.260 178.335 176.117 -0.070 0.000 1.097 67 I CA 1.494 62.767 61.300 -0.045 0.000 1.363 67 I CB -1.883 36.104 38.000 -0.022 0.000 1.051 67 I HN 0.235 nan 8.210 nan 0.000 0.413 68 T N 0.854 115.365 114.554 -0.072 0.000 2.665 68 T HA -0.227 4.124 4.350 0.001 0.000 0.268 68 T C 2.124 176.753 174.700 -0.118 0.000 1.035 68 T CA 1.621 63.673 62.100 -0.079 0.000 1.151 68 T CB -0.295 68.533 68.868 -0.067 0.000 0.862 68 T HN 0.267 nan 8.240 nan 0.000 0.438 69 R N 0.576 120.967 120.500 -0.182 0.000 2.073 69 R HA 0.042 4.382 4.340 0.001 0.000 0.234 69 R C 2.522 178.655 176.300 -0.279 0.000 1.134 69 R CA 1.124 57.048 56.100 -0.294 0.000 0.952 69 R CB -0.700 29.279 30.300 -0.536 0.000 0.850 69 R HN 0.348 nan 8.270 nan 0.000 0.433 70 L N 0.774 121.856 121.223 -0.235 0.000 2.012 70 L HA -0.233 4.108 4.340 0.001 0.000 0.210 70 L C 2.341 179.163 176.870 -0.081 0.000 1.073 70 L CA 1.386 56.146 54.840 -0.133 0.000 0.748 70 L CB -0.503 41.515 42.059 -0.069 0.000 0.891 70 L HN 0.097 nan 8.230 nan 0.000 0.431 71 K N 0.367 120.723 120.400 -0.074 0.000 2.063 71 K HA -0.198 4.123 4.320 0.001 0.000 0.208 71 K C 1.924 178.495 176.600 -0.049 0.000 1.048 71 K CA 1.499 57.755 56.287 -0.051 0.000 0.928 71 K CB -0.269 32.202 32.500 -0.049 0.000 0.713 71 K HN 0.484 nan 8.250 nan 0.000 0.442 72 E N 0.469 120.628 120.200 -0.068 0.000 2.268 72 E HA -0.073 4.277 4.350 0.001 0.000 0.195 72 E C 1.761 178.333 176.600 -0.046 0.000 0.995 72 E CA 0.507 56.872 56.400 -0.058 0.000 0.836 72 E CB 0.062 29.717 29.700 -0.075 0.000 0.763 72 E HN 0.231 nan 8.360 nan 0.000 0.491 73 L N -1.170 120.023 121.223 -0.051 0.000 2.554 73 L HA 0.213 4.554 4.340 0.001 0.000 0.225 73 L C 1.298 178.165 176.870 -0.005 0.000 1.104 73 L CA 0.398 55.224 54.840 -0.022 0.000 0.866 73 L CB 0.616 42.666 42.059 -0.015 0.000 1.047 73 L HN 0.272 nan 8.230 nan 0.000 0.468 74 G N -0.044 108.750 108.800 -0.010 0.000 2.183 74 G HA2 -0.186 3.774 3.960 0.001 0.000 0.168 74 G HA3 -0.186 3.774 3.960 0.001 0.000 0.168 74 G C -0.010 174.894 174.900 0.006 0.000 1.008 74 G CA -0.355 44.746 45.100 0.001 0.000 0.677 74 G HN 0.000 nan 8.290 nan 0.000 0.498 75 V N 1.800 121.714 119.914 0.001 0.000 2.368 75 V HA 0.481 4.601 4.120 0.001 0.000 0.266 75 V C 1.059 177.154 176.094 0.002 0.000 1.045 75 V CA 0.642 62.946 62.300 0.008 0.000 0.899 75 V CB 0.979 32.808 31.823 0.010 0.000 1.006 75 V HN 0.647 nan 8.190 nan 0.000 0.470 76 E N 2.522 122.730 120.200 0.014 0.000 2.453 76 E HA 0.105 4.455 4.350 0.001 0.000 0.211 76 E C 0.641 177.238 176.600 -0.004 0.000 0.897 76 E CA -0.384 56.017 56.400 0.001 0.000 1.063 76 E CB 0.337 30.040 29.700 0.006 0.000 1.080 76 E HN 0.530 nan 8.360 nan 0.000 0.512 77 E N 1.946 122.172 120.200 0.043 0.000 1.795 77 E HA 0.204 4.554 4.350 0.001 0.000 0.261 77 E C -1.183 175.441 176.600 0.040 0.000 1.238 77 E CA 0.206 56.647 56.400 0.069 0.000 1.001 77 E CB -0.087 29.737 29.700 0.206 0.000 1.065 77 E HN 0.285 nan 8.360 nan 0.000 0.418 78 I N 4.520 125.013 120.570 -0.128 0.000 2.447 78 I HA 0.284 4.454 4.170 0.001 0.000 0.287 78 I C -0.991 174.979 176.117 -0.245 0.000 1.023 78 I CA -0.909 60.346 61.300 -0.075 0.000 1.083 78 I CB 1.136 39.108 38.000 -0.047 0.000 1.245 78 I HN 0.342 nan 8.210 nan 0.000 0.434 79 Y N 3.749 124.078 120.300 0.047 0.000 2.364 79 Y HA 0.598 5.148 4.550 -0.001 0.000 0.340 79 Y C 0.425 176.353 175.900 0.048 0.000 0.975 79 Y CA -0.727 57.405 58.100 0.053 0.000 1.089 79 Y CB 2.269 40.772 38.460 0.072 0.000 1.192 79 Y HN 0.486 nan 8.280 nan 0.000 0.454 80 T N -1.317 113.335 114.554 0.164 0.000 2.906 80 T HA 0.668 5.019 4.350 0.001 0.000 0.295 80 T C 0.220 174.984 174.700 0.107 0.000 1.075 80 T CA -0.716 61.451 62.100 0.111 0.000 1.005 80 T CB 1.643 70.548 68.868 0.063 0.000 1.136 80 T HN 1.259 nan 8.240 nan 0.000 0.498 81 G N 1.254 110.106 108.800 0.085 0.000 2.473 81 G HA2 0.195 4.156 3.960 0.001 0.000 0.289 81 G HA3 0.195 4.156 3.960 0.001 0.000 0.289 81 G C -0.063 174.884 174.900 0.078 0.000 1.084 81 G CA 0.091 45.234 45.100 0.072 0.000 1.215 81 G HN 1.789 nan 8.290 nan 0.000 0.527 85 K N 1.095 121.499 120.400 0.006 0.000 2.412 85 K HA 0.224 4.545 4.320 0.001 0.000 0.202 85 K C 1.758 178.376 176.600 0.030 0.000 1.102 85 K CA 0.284 56.583 56.287 0.020 0.000 1.027 85 K CB 0.494 33.009 32.500 0.026 0.000 0.931 85 K HN 0.454 nan 8.250 nan 0.000 0.557 86 L N 1.875 123.106 121.223 0.013 0.000 2.042 86 L HA -0.209 4.132 4.340 0.001 0.000 0.210 86 L C 2.343 179.279 176.870 0.110 0.000 1.076 86 L CA 1.793 56.670 54.840 0.061 0.000 0.749 86 L CB 0.070 42.144 42.059 0.024 0.000 0.893 86 L HN 0.079 nan 8.230 nan 0.000 0.432 87 E N 0.286 120.519 120.200 0.055 0.000 2.112 87 E HA -0.176 4.174 4.350 0.001 0.000 0.190 87 E C 1.996 178.602 176.600 0.011 0.000 0.979 87 E CA 1.670 58.092 56.400 0.037 0.000 0.814 87 E CB -0.365 29.352 29.700 0.027 0.000 0.762 87 E HN 0.718 nan 8.360 nan 0.000 0.460 88 I N -1.202 119.357 120.570 -0.018 0.000 2.546 88 I HA -0.132 4.038 4.170 0.001 0.000 0.255 88 I C 2.258 178.290 176.117 -0.142 0.000 1.163 88 I CA 1.029 62.238 61.300 -0.152 0.000 1.457 88 I CB -0.694 37.117 38.000 -0.316 0.000 1.092 88 I HN 0.058 nan 8.210 nan 0.000 0.434 89 Y N 2.687 122.920 120.300 -0.111 0.000 2.200 89 Y HA -0.186 4.365 4.550 0.002 0.000 0.290 89 Y C 2.607 178.499 175.900 -0.013 0.000 1.137 89 Y CA 1.648 59.722 58.100 -0.044 0.000 1.163 89 Y CB 0.024 38.477 38.460 -0.011 0.000 0.988 89 Y HN 0.072 nan 8.280 nan 0.000 0.518 90 E N 0.227 120.323 120.200 -0.173 0.000 2.150 90 E HA -0.191 4.159 4.350 0.001 0.000 0.193 90 E C 2.278 178.784 176.600 -0.157 0.000 0.985 90 E CA 1.099 57.365 56.400 -0.224 0.000 0.814 90 E CB -0.351 29.312 29.700 -0.061 0.000 0.752 90 E HN 0.308 nan 8.360 nan 0.000 0.466 91 K N 0.937 121.283 120.400 -0.090 0.000 2.002 91 K HA -0.087 4.234 4.320 0.001 0.000 0.209 91 K C 2.298 178.901 176.600 0.006 0.000 1.048 91 K CA 1.012 57.283 56.287 -0.027 0.000 0.930 91 K CB -0.705 31.801 32.500 0.010 0.000 0.714 91 K HN 0.209 nan 8.250 nan 0.000 0.438 92 I N 0.651 121.216 120.570 -0.008 0.000 2.226 92 I HA -0.197 3.973 4.170 0.001 0.000 0.245 92 I C 2.807 178.998 176.117 0.123 0.000 1.100 92 I CA 1.804 63.189 61.300 0.143 0.000 1.374 92 I CB -0.356 37.707 38.000 0.105 0.000 1.057 92 I HN 0.294 nan 8.210 nan 0.000 0.413 93 K N 1.080 121.407 120.400 -0.122 0.000 2.032 93 K HA -0.282 4.038 4.320 0.001 0.000 0.209 93 K C 2.106 178.683 176.600 -0.038 0.000 1.048 93 K CA 1.999 58.197 56.287 -0.148 0.000 0.927 93 K CB -0.023 32.241 32.500 -0.393 0.000 0.712 93 K HN 0.181 nan 8.250 nan 0.000 0.441 94 E N 0.861 121.032 120.200 -0.048 0.000 2.051 94 E HA -0.218 4.132 4.350 0.001 0.000 0.192 94 E C 1.882 178.470 176.600 -0.020 0.000 0.991 94 E CA 1.665 58.049 56.400 -0.027 0.000 0.799 94 E CB -0.022 29.660 29.700 -0.030 0.000 0.748 94 E HN 0.226 nan 8.360 nan 0.000 0.449 95 K N -1.183 119.204 120.400 -0.021 0.000 2.152 95 K HA -0.178 4.143 4.320 0.001 0.000 0.206 95 K C 1.116 177.557 176.600 -0.265 0.000 1.048 95 K CA 1.492 57.695 56.287 -0.141 0.000 0.933 95 K CB -0.116 32.293 32.500 -0.152 0.000 0.721 95 K HN 0.267 nan 8.250 nan 0.000 0.447 96 Y N 0.105 120.404 120.300 -0.001 0.000 2.458 96 Y HA 0.221 4.773 4.550 0.003 0.000 0.256 96 Y C 0.206 176.104 175.900 -0.003 0.000 1.159 96 Y CA 0.010 58.113 58.100 0.004 0.000 1.261 96 Y CB 0.826 39.294 38.460 0.013 0.000 1.119 96 Y HN -0.105 nan 8.280 nan 0.000 0.524 97 S N 1.189 116.942 115.700 0.088 0.000 3.697 97 S HA -0.175 4.295 4.470 0.001 0.000 0.388 97 S C -0.502 174.132 174.600 0.058 0.000 0.941 97 S CA 0.347 58.575 58.200 0.047 0.000 1.247 97 S CB -2.015 61.201 63.200 0.028 0.000 0.904 97 S HN 0.308 nan 8.310 nan 0.000 0.518 98 L N -0.145 121.111 121.223 0.056 0.000 2.323 98 L HA 0.615 4.956 4.340 0.001 0.000 0.265 98 L C 0.359 177.246 176.870 0.029 0.000 1.012 98 L CA -1.214 53.656 54.840 0.049 0.000 0.820 98 L CB 1.413 43.510 42.059 0.062 0.000 1.334 98 L HN 0.013 nan 8.230 nan 0.000 0.427 99 K N 0.096 120.520 120.400 0.041 0.000 2.098 99 K HA 0.184 4.504 4.320 0.001 0.000 0.244 99 K C 0.378 177.027 176.600 0.082 0.000 1.014 99 K CA -0.642 55.674 56.287 0.048 0.000 0.917 99 K CB 0.682 33.211 32.500 0.048 0.000 1.072 99 K HN 0.414 nan 8.250 nan 0.000 0.477 100 D N 1.580 122.048 120.400 0.112 0.000 2.158 100 D HA -0.216 4.424 4.640 0.001 0.000 0.197 100 D C 1.401 177.791 176.300 0.150 0.000 0.995 100 D CA 1.594 55.703 54.000 0.181 0.000 0.846 100 D CB 0.066 40.964 40.800 0.163 0.000 0.941 100 D HN 0.717 nan 8.370 nan 0.000 0.456 101 E N 0.919 121.182 120.200 0.105 0.000 2.338 101 E HA -0.133 4.217 4.350 0.001 0.000 0.197 101 E C 1.138 177.791 176.600 0.088 0.000 1.007 101 E CA 0.729 57.184 56.400 0.092 0.000 0.849 101 E CB -0.260 29.481 29.700 0.067 0.000 0.774 101 E HN 0.344 nan 8.360 nan 0.000 0.506 102 E N 0.624 120.875 120.200 0.085 0.000 2.474 102 E HA 0.188 4.538 4.350 0.001 0.000 0.194 102 E C 0.295 176.943 176.600 0.080 0.000 1.041 102 E CA -0.048 56.390 56.400 0.063 0.000 0.874 102 E CB 0.392 30.120 29.700 0.048 0.000 0.914 102 E HN 0.322 nan 8.360 nan 0.000 0.498 103 I N 0.540 121.191 120.570 0.135 0.000 2.525 103 I HA 0.408 4.578 4.170 0.001 0.000 0.301 103 I C 0.423 176.675 176.117 0.224 0.000 0.992 103 I CA -0.875 60.532 61.300 0.178 0.000 1.162 103 I CB 1.907 40.072 38.000 0.275 0.000 1.332 103 I HN -0.135 nan 8.210 nan 0.000 0.458 104 G N 3.578 112.521 108.800 0.238 0.000 2.519 104 G HA2 0.703 4.663 3.960 0.001 0.000 0.307 104 G HA3 0.703 4.663 3.960 0.001 0.000 0.307 104 G C -1.971 173.093 174.900 0.273 0.000 1.266 104 G CA -0.323 44.968 45.100 0.318 0.000 0.970 104 G HN 0.348 nan 8.290 nan 0.000 0.481 105 F N 1.840 121.840 119.950 0.083 0.000 2.562 105 F HA 0.553 5.079 4.527 -0.000 0.000 0.319 105 F C -0.606 175.195 175.800 0.002 0.000 1.154 105 F CA -1.214 56.801 58.000 0.026 0.000 0.931 105 F CB 1.865 40.840 39.000 -0.042 0.000 1.198 105 F HN 0.406 nan 8.300 nan 0.000 0.444 106 I N 6.436 126.947 120.570 -0.098 0.000 2.306 106 I HA 0.629 4.800 4.170 0.001 0.000 0.288 106 I C -0.030 176.126 176.117 0.064 0.000 1.036 106 I CA 0.053 61.361 61.300 0.013 0.000 1.221 106 I CB 0.019 38.019 38.000 -0.001 0.000 1.385 106 I HN 0.669 nan 8.210 nan 0.000 0.472 107 G N 3.953 112.909 108.800 0.260 0.000 2.471 107 G HA2 0.298 4.258 3.960 0.001 0.000 0.332 107 G HA3 0.298 4.258 3.960 0.001 0.000 0.332 107 G C -0.436 174.541 174.900 0.129 0.000 1.176 107 G CA -0.297 44.991 45.100 0.312 0.000 0.949 107 G HN 0.637 nan 8.290 nan 0.000 0.488 108 D N -1.680 118.789 120.400 0.115 0.000 2.401 108 D HA 0.103 4.743 4.640 0.001 0.000 0.269 108 D C -0.425 175.898 176.300 0.038 0.000 1.117 108 D CA -0.044 53.989 54.000 0.056 0.000 0.829 108 D CB 0.774 41.603 40.800 0.049 0.000 1.350 108 D HN 0.349 nan 8.370 nan 0.000 0.529 109 D N -1.028 119.402 120.400 0.049 0.000 2.433 109 D HA 0.190 4.830 4.640 0.001 0.000 0.236 109 D C 1.615 177.911 176.300 -0.008 0.000 1.026 109 D CA -0.440 53.574 54.000 0.023 0.000 0.884 109 D CB 2.263 43.085 40.800 0.037 0.000 1.384 109 D HN -0.159 nan 8.370 nan 0.000 0.477 110 V N 0.596 120.500 119.914 -0.018 0.000 2.720 110 V HA -0.124 3.996 4.120 0.001 0.000 0.256 110 V C 1.644 177.707 176.094 -0.052 0.000 1.082 110 V CA 1.125 63.403 62.300 -0.036 0.000 1.101 110 V CB -0.895 30.911 31.823 -0.029 0.000 0.693 110 V HN 0.484 nan 8.190 nan 0.000 0.479 111 V N 1.214 121.104 119.914 -0.041 0.000 2.667 111 V HA -0.146 3.974 4.120 0.001 0.000 0.252 111 V C 2.321 178.347 176.094 -0.113 0.000 1.065 111 V CA 2.095 64.364 62.300 -0.053 0.000 1.083 111 V CB -0.799 31.014 31.823 -0.017 0.000 0.692 111 V HN 0.555 nan 8.190 nan 0.000 0.468 112 D N -0.036 120.283 120.400 -0.135 0.000 2.312 112 D HA -0.022 4.618 4.640 0.001 0.000 0.211 112 D C 2.034 178.090 176.300 -0.407 0.000 0.964 112 D CA 0.772 54.573 54.000 -0.332 0.000 0.877 112 D CB 0.004 40.680 40.800 -0.207 0.000 0.924 112 D HN 0.390 nan 8.370 nan 0.000 0.515 113 I N 1.497 121.926 120.570 -0.234 0.000 2.163 113 I HA -0.251 3.920 4.170 0.001 0.000 0.243 113 I C 2.270 178.256 176.117 -0.217 0.000 1.085 113 I CA 1.085 62.267 61.300 -0.196 0.000 1.347 113 I CB -0.072 37.857 38.000 -0.119 0.000 1.044 113 I HN -0.084 nan 8.210 nan 0.000 0.408 114 E N 0.568 120.646 120.200 -0.203 0.000 2.085 114 E HA -0.099 4.251 4.350 0.001 0.000 0.194 114 E C 1.305 177.744 176.600 -0.269 0.000 0.994 114 E CA 0.767 57.056 56.400 -0.184 0.000 0.801 114 E CB -0.766 28.854 29.700 -0.134 0.000 0.743 114 E HN 0.258 nan 8.360 nan 0.000 0.453 118 K N 1.761 122.089 120.400 -0.120 0.000 2.044 118 K HA 0.037 4.357 4.320 0.001 0.000 0.204 118 K C 1.173 177.769 176.600 -0.007 0.000 1.049 118 K CA 1.078 57.331 56.287 -0.055 0.000 0.945 118 K CB -0.049 32.417 32.500 -0.057 0.000 0.724 118 K HN 0.077 nan 8.250 nan 0.000 0.440 119 V N -0.662 119.218 119.914 -0.057 0.000 3.139 119 V HA 0.089 4.209 4.120 0.001 0.000 0.307 119 V C 1.295 177.444 176.094 0.091 0.000 1.095 119 V CA 0.316 62.650 62.300 0.056 0.000 1.160 119 V CB 0.938 32.797 31.823 0.061 0.000 1.003 119 V HN 0.340 nan 8.190 nan 0.000 0.489 120 G N 1.523 110.412 108.800 0.148 0.000 2.430 120 G HA2 -0.045 3.915 3.960 0.001 0.000 0.216 120 G HA3 -0.045 3.915 3.960 0.001 0.000 0.216 120 G C 0.415 175.462 174.900 0.245 0.000 1.146 120 G CA 0.419 45.615 45.100 0.161 0.000 0.793 120 G HN 0.739 nan 8.290 nan 0.000 0.537 121 F N 2.707 122.698 119.950 0.068 0.000 2.449 121 F HA 0.464 4.991 4.527 0.000 0.000 0.329 121 F C -2.448 173.410 175.800 0.097 0.000 1.245 121 F CA -3.597 54.447 58.000 0.073 0.000 1.193 121 F CB 1.767 40.804 39.000 0.062 0.000 1.425 121 F HN -0.115 nan 8.300 nan 0.000 0.544 122 P HA 0.264 nan 4.420 nan 0.000 0.287 122 P C -0.907 176.257 177.300 -0.227 0.000 1.281 122 P CA -0.063 62.983 63.100 -0.091 0.000 0.781 122 P CB 1.916 33.577 31.700 -0.064 0.000 0.903 123 V N 3.007 122.843 119.914 -0.130 0.000 2.604 123 V HA 0.735 4.855 4.120 0.001 0.000 0.305 123 V C 0.163 176.241 176.094 -0.028 0.000 1.043 123 V CA -0.767 61.458 62.300 -0.124 0.000 0.888 123 V CB 1.811 33.580 31.823 -0.090 0.000 0.995 123 V HN 0.694 nan 8.190 nan 0.000 0.429 124 A N 3.670 126.453 122.820 -0.061 0.000 2.340 124 A HA 0.847 5.167 4.320 0.001 0.000 0.331 124 A C -0.586 176.958 177.584 -0.067 0.000 1.140 124 A CA -0.577 51.432 52.037 -0.046 0.000 0.801 124 A CB 1.802 20.764 19.000 -0.063 0.000 1.234 124 A HN 0.699 nan 8.150 nan 0.000 0.469 125 V N 2.480 122.371 119.914 -0.038 0.000 2.904 125 V HA 0.202 4.323 4.120 0.001 0.000 0.305 125 V C 1.803 177.858 176.094 -0.065 0.000 1.067 125 V CA -0.252 62.023 62.300 -0.042 0.000 1.044 125 V CB 1.221 33.037 31.823 -0.012 0.000 1.050 125 V HN 1.049 nan 8.190 nan 0.000 0.475 126 R N 2.816 123.274 120.500 -0.071 0.000 2.113 126 R HA -0.160 4.181 4.340 0.001 0.000 0.244 126 R C 1.192 177.458 176.300 -0.055 0.000 1.142 126 R CA 2.292 58.346 56.100 -0.076 0.000 0.953 126 R CB -0.152 30.109 30.300 -0.064 0.000 0.860 126 R HN 0.945 nan 8.270 nan 0.000 0.438 127 N N -0.213 118.465 118.700 -0.038 0.000 2.276 127 N HA 0.078 4.818 4.740 0.001 0.000 0.212 127 N C -0.455 175.040 175.510 -0.024 0.000 1.127 127 N CA 0.242 53.275 53.050 -0.029 0.000 0.834 127 N CB 0.281 38.756 38.487 -0.020 0.000 1.014 127 N HN 0.152 nan 8.380 nan 0.000 0.491 128 A N 0.298 123.102 122.820 -0.027 0.000 2.483 128 A HA 0.284 4.605 4.320 0.001 0.000 0.238 128 A C 0.412 177.981 177.584 -0.025 0.000 1.070 128 A CA -0.495 51.529 52.037 -0.021 0.000 0.770 128 A CB 0.279 19.267 19.000 -0.021 0.000 1.008 128 A HN 0.194 nan 8.150 nan 0.000 0.497 129 V N 1.329 121.231 119.914 -0.020 0.000 2.788 129 V HA -0.031 4.089 4.120 0.001 0.000 0.307 129 V C 1.626 177.703 176.094 -0.028 0.000 1.069 129 V CA 1.191 63.478 62.300 -0.022 0.000 1.173 129 V CB 0.791 32.602 31.823 -0.019 0.000 0.925 129 V HN 1.195 nan 8.190 nan 0.000 0.492 130 E N 3.715 123.898 120.200 -0.029 0.000 2.118 130 E HA -0.208 4.143 4.350 0.001 0.000 0.195 130 E C 1.707 178.286 176.600 -0.035 0.000 0.992 130 E CA 1.972 58.352 56.400 -0.033 0.000 0.804 130 E CB -0.070 29.613 29.700 -0.029 0.000 0.741 130 E HN 0.816 nan 8.360 nan 0.000 0.458 131 E N 0.009 120.190 120.200 -0.032 0.000 2.114 131 E HA -0.178 4.173 4.350 0.001 0.000 0.199 131 E C 2.206 178.780 176.600 -0.043 0.000 1.008 131 E CA 1.488 57.867 56.400 -0.036 0.000 0.810 131 E CB -0.478 29.201 29.700 -0.034 0.000 0.739 131 E HN 0.306 nan 8.360 nan 0.000 0.456 132 V N 0.980 120.869 119.914 -0.041 0.000 2.488 132 V HA -0.154 3.967 4.120 0.001 0.000 0.246 132 V C 2.318 178.383 176.094 -0.048 0.000 1.046 132 V CA 1.402 63.675 62.300 -0.044 0.000 1.053 132 V CB -0.405 31.400 31.823 -0.030 0.000 0.679 132 V HN 0.175 nan 8.190 nan 0.000 0.458 133 R N 0.285 120.756 120.500 -0.049 0.000 2.120 133 R HA -0.143 4.197 4.340 0.001 0.000 0.234 133 R C 2.337 178.603 176.300 -0.057 0.000 1.123 133 R CA 1.149 57.214 56.100 -0.060 0.000 0.975 133 R CB -0.323 29.940 30.300 -0.062 0.000 0.866 133 R HN 0.478 nan 8.270 nan 0.000 0.446 134 K N 0.262 120.632 120.400 -0.048 0.000 2.152 134 K HA -0.093 4.227 4.320 0.001 0.000 0.206 134 K C 1.362 177.935 176.600 -0.045 0.000 1.048 134 K CA 1.101 57.362 56.287 -0.043 0.000 0.933 134 K CB 0.186 32.663 32.500 -0.039 0.000 0.721 134 K HN 0.018 nan 8.250 nan 0.000 0.447 135 V N 0.267 120.148 119.914 -0.054 0.000 3.444 135 V HA 0.201 4.321 4.120 0.001 0.000 0.308 135 V C 0.028 176.083 176.094 -0.064 0.000 1.371 135 V CA -0.174 62.090 62.300 -0.059 0.000 1.141 135 V CB 0.221 31.999 31.823 -0.074 0.000 1.037 135 V HN 0.160 nan 8.190 nan 0.000 0.433 136 A N -0.306 122.475 122.820 -0.065 0.000 2.325 136 A HA 0.635 4.955 4.320 0.001 0.000 0.333 136 A C 0.689 178.232 177.584 -0.069 0.000 1.155 136 A CA -0.142 51.846 52.037 -0.081 0.000 0.814 136 A CB 1.977 20.922 19.000 -0.090 0.000 1.206 136 A HN -0.002 nan 8.150 nan 0.000 0.482 137 V N 1.146 121.006 119.914 -0.090 0.000 3.235 137 V HA 0.173 4.294 4.120 0.001 0.000 0.259 137 V C -0.325 175.791 176.094 0.036 0.000 1.133 137 V CA 1.300 63.580 62.300 -0.034 0.000 1.128 137 V CB -0.729 31.079 31.823 -0.026 0.000 0.757 137 V HN 0.760 nan 8.190 nan 0.000 0.469 138 Y N -0.251 119.930 120.300 -0.198 0.000 2.433 138 Y HA 0.588 5.139 4.550 0.000 0.000 0.337 138 Y C -0.748 175.080 175.900 -0.119 0.000 1.026 138 Y CA -1.666 56.349 58.100 -0.141 0.000 1.037 138 Y CB 1.602 39.968 38.460 -0.158 0.000 1.245 138 Y HN 0.001 nan 8.280 nan 0.000 0.443 139 I N 5.736 125.899 120.570 -0.678 0.000 2.339 139 I HA 0.302 4.473 4.170 0.001 0.000 0.290 139 I C 0.195 175.749 176.117 -0.938 0.000 0.994 139 I CA -0.853 60.102 61.300 -0.574 0.000 1.191 139 I CB 1.817 39.623 38.000 -0.323 0.000 1.343 139 I HN 0.726 nan 8.210 nan 0.000 0.458 140 T N 1.407 115.632 114.554 -0.549 0.000 2.900 140 T HA 0.072 4.422 4.350 0.001 0.000 0.307 140 T C 0.623 175.206 174.700 -0.195 0.000 1.065 140 T CA -0.272 61.649 62.100 -0.299 0.000 1.105 140 T CB 1.600 70.459 68.868 -0.014 0.000 0.979 140 T HN 0.549 nan 8.240 nan 0.000 0.544 141 Q N 0.140 119.889 119.800 -0.084 0.000 2.269 141 Q HA 0.135 4.475 4.340 0.001 0.000 0.201 141 Q C 0.653 176.634 176.000 -0.032 0.000 0.946 141 Q CA 0.826 56.598 55.803 -0.052 0.000 0.877 141 Q CB 0.224 28.956 28.738 -0.010 0.000 0.963 141 Q HN 0.501 nan 8.270 nan 0.000 0.472 142 R N 0.783 121.275 120.500 -0.014 0.000 2.490 142 R HA 0.108 4.449 4.340 0.001 0.000 0.280 142 R C 0.491 176.779 176.300 -0.021 0.000 1.077 142 R CA -0.170 55.922 56.100 -0.013 0.000 1.065 142 R CB 0.281 30.579 30.300 -0.003 0.000 1.003 142 R HN 0.189 nan 8.270 nan 0.000 0.470 143 N N 0.561 119.250 118.700 -0.018 0.000 2.142 143 N HA -0.089 4.651 4.740 0.001 0.000 0.186 143 N C 1.191 176.694 175.510 -0.011 0.000 1.023 143 N CA 1.735 54.775 53.050 -0.017 0.000 0.852 143 N CB 0.280 38.760 38.487 -0.013 0.000 0.998 143 N HN 0.806 nan 8.380 nan 0.000 0.424 144 G N -1.831 106.965 108.800 -0.007 0.000 3.394 144 G HA2 0.213 4.173 3.960 0.001 0.000 0.132 144 G HA3 0.213 4.173 3.960 0.001 0.000 0.132 144 G C 0.029 174.929 174.900 0.001 0.000 1.220 144 G CA 0.227 45.328 45.100 0.001 0.000 1.421 144 G HN 0.271 nan 8.290 nan 0.000 0.711 145 G N 0.725 109.524 108.800 -0.001 0.000 4.644 145 G HA2 0.514 4.474 3.960 0.001 0.000 0.307 145 G HA3 0.514 4.474 3.960 0.001 0.000 0.307 145 G C 0.288 175.164 174.900 -0.039 0.000 1.331 145 G CA 0.088 45.176 45.100 -0.020 0.000 1.059 145 G HN 0.426 nan 8.290 nan 0.000 0.590 146 E N 0.062 120.241 120.200 -0.035 0.000 2.472 146 E HA 0.255 4.606 4.350 0.001 0.000 0.196 146 E C 1.416 177.985 176.600 -0.053 0.000 1.033 146 E CA 0.248 56.625 56.400 -0.038 0.000 0.886 146 E CB 0.737 30.424 29.700 -0.021 0.000 0.944 146 E HN 0.481 nan 8.360 nan 0.000 0.492 147 G N 1.136 109.896 108.800 -0.066 0.000 2.245 147 G HA2 -0.150 3.810 3.960 0.001 0.000 0.130 147 G HA3 -0.150 3.810 3.960 0.001 0.000 0.130 147 G C 0.724 175.607 174.900 -0.028 0.000 1.040 147 G CA -0.030 45.028 45.100 -0.069 0.000 0.713 147 G HN 0.288 nan 8.290 nan 0.000 0.488 148 A N -0.140 122.671 122.820 -0.016 0.000 1.969 148 A HA 0.256 4.576 4.320 0.001 0.000 0.218 148 A C 2.299 179.908 177.584 0.041 0.000 1.169 148 A CA 1.817 53.866 52.037 0.020 0.000 0.635 148 A CB -0.173 18.836 19.000 0.015 0.000 0.810 148 A HN 1.105 nan 8.150 nan 0.000 0.445 149 L N -0.308 120.925 121.223 0.018 0.000 2.056 149 L HA -0.110 4.230 4.340 0.001 0.000 0.207 149 L C 2.490 179.382 176.870 0.038 0.000 1.078 149 L CA 2.432 57.292 54.840 0.034 0.000 0.749 149 L CB -0.806 41.268 42.059 0.024 0.000 0.901 149 L HN 0.511 nan 8.230 nan 0.000 0.433 150 R N 0.551 121.059 120.500 0.012 0.000 2.105 150 R HA -0.241 4.100 4.340 0.001 0.000 0.239 150 R C 2.223 178.544 176.300 0.034 0.000 1.135 150 R CA 1.998 58.105 56.100 0.012 0.000 0.967 150 R CB -0.395 29.897 30.300 -0.014 0.000 0.861 150 R HN 0.541 nan 8.270 nan 0.000 0.442 151 E N -0.490 119.740 120.200 0.051 0.000 2.110 151 E HA -0.152 4.198 4.350 0.001 0.000 0.193 151 E C 1.656 178.317 176.600 0.100 0.000 0.988 151 E CA 1.513 57.963 56.400 0.083 0.000 0.804 151 E CB 0.098 29.870 29.700 0.119 0.000 0.745 151 E HN 0.273 nan 8.360 nan 0.000 0.458 152 V N 1.044 121.033 119.914 0.125 0.000 2.427 152 V HA -0.219 3.902 4.120 0.001 0.000 0.248 152 V C 2.415 178.565 176.094 0.094 0.000 1.051 152 V CA 1.684 64.072 62.300 0.147 0.000 1.048 152 V CB -0.585 31.364 31.823 0.210 0.000 0.666 152 V HN 0.435 nan 8.190 nan 0.000 0.456 153 A N -0.259 122.603 122.820 0.069 0.000 1.898 153 A HA -0.222 4.098 4.320 0.001 0.000 0.216 153 A C 2.151 179.772 177.584 0.062 0.000 1.181 153 A CA 1.759 53.825 52.037 0.048 0.000 0.620 153 A CB -0.439 18.578 19.000 0.029 0.000 0.819 153 A HN 0.613 nan 8.150 nan 0.000 0.442 154 E N -0.666 119.570 120.200 0.061 0.000 2.058 154 E HA -0.216 4.134 4.350 0.001 0.000 0.194 154 E C 1.945 178.623 176.600 0.130 0.000 0.997 154 E CA 1.296 57.754 56.400 0.095 0.000 0.801 154 E CB -0.301 29.434 29.700 0.058 0.000 0.746 154 E HN 0.485 nan 8.360 nan 0.000 0.450 155 L N 1.108 122.359 121.223 0.047 0.000 2.012 155 L HA -0.190 4.150 4.340 0.001 0.000 0.210 155 L C 2.143 179.037 176.870 0.040 0.000 1.073 155 L CA 1.568 56.408 54.840 -0.001 0.000 0.748 155 L CB -0.276 41.679 42.059 -0.173 0.000 0.891 155 L HN 0.122 nan 8.230 nan 0.000 0.431 156 I N -1.265 119.303 120.570 -0.004 0.000 2.208 156 I HA -0.362 3.809 4.170 0.001 0.000 0.245 156 I C 2.499 178.623 176.117 0.012 0.000 1.097 156 I CA 1.684 62.945 61.300 -0.065 0.000 1.363 156 I CB -0.438 37.495 38.000 -0.111 0.000 1.051 156 I HN 0.439 nan 8.210 nan 0.000 0.413 157 H N 0.298 119.366 119.070 -0.004 0.000 2.363 157 H HA -0.220 4.337 4.556 0.001 0.000 0.301 157 H C 1.988 177.335 175.328 0.032 0.000 1.074 157 H CA 1.719 57.771 56.048 0.008 0.000 1.354 157 H CB -0.216 29.560 29.762 0.023 0.000 1.397 157 H HN 0.299 nan 8.280 nan 0.000 0.516 158 F N 0.028 119.934 119.950 -0.074 0.000 2.102 158 F HA -0.104 4.423 4.527 0.001 0.000 0.298 158 F C 1.567 177.288 175.800 -0.132 0.000 1.105 158 F CA 0.849 58.782 58.000 -0.112 0.000 1.239 158 F CB -0.210 38.770 39.000 -0.033 0.000 0.991 158 F HN 0.174 nan 8.300 nan 0.000 0.474 159 L N 1.183 122.435 121.223 0.049 0.000 2.551 159 L HA -0.008 4.332 4.340 0.001 0.000 0.228 159 L C 2.515 179.301 176.870 -0.140 0.000 1.153 159 L CA 1.538 56.363 54.840 -0.024 0.000 0.851 159 L CB -1.920 40.161 42.059 0.038 0.000 0.959 159 L HN 0.245 nan 8.230 nan 0.000 0.451 160 K N 0.430 120.714 120.400 -0.194 0.000 2.001 160 K HA 0.194 4.514 4.320 0.001 0.000 0.208 160 K C 1.021 177.501 176.600 -0.200 0.000 1.048 160 K CA 1.726 57.901 56.287 -0.187 0.000 0.932 160 K CB -1.339 31.036 32.500 -0.209 0.000 0.715 160 K HN 0.614 nan 8.250 nan 0.000 0.437 161 N N 0.000 118.533 118.700 -0.278 0.000 1.763 161 N HA 0.000 4.740 4.740 0.001 0.000 0.220 161 N CA 0.000 52.905 53.050 -0.241 0.000 0.885 161 N CB 0.000 38.392 38.487 -0.158 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667