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 3ewi_1_B DATA FIRST_RESID 8 DATA SEQUENCE EIKLLVCNID GCLTNGHIYV SGDQKEIISY DVKDAIGISL LKKSGIEVRL DATA SEQUENCE ISERACSKQT LSALKLDCKT EVSVSDKLAT VDEWRKEMGL CWKEVAYLGN DATA SEQUENCE EVSDEECLKR VGLSAVPADA CSGAQKAVGY ICKCSGGRGA IREFAEHIFL DATA SEQUENCE LIEKVNNS 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.605 176.600 0.008 0.000 1.382 8 E CA 0.000 56.405 56.400 0.008 0.000 0.976 8 E CB 0.000 29.706 29.700 0.010 0.000 0.812 9 I N 3.181 123.749 120.570 -0.004 0.000 2.533 9 I HA 0.421 4.591 4.170 0.000 0.000 0.290 9 I C 0.599 176.710 176.117 -0.009 0.000 1.056 9 I CA -0.239 61.058 61.300 -0.006 0.000 1.057 9 I CB 1.068 39.042 38.000 -0.044 0.000 1.240 9 I HN 0.850 nan 8.210 nan 0.000 0.423 10 K N 4.767 125.165 120.400 -0.004 0.000 2.425 10 K HA 0.362 4.682 4.320 0.000 0.000 0.201 10 K C -0.143 176.445 176.600 -0.020 0.000 1.128 10 K CA 0.340 56.619 56.287 -0.013 0.000 1.000 10 K CB 0.808 33.298 32.500 -0.016 0.000 0.961 10 K HN 0.461 nan 8.250 nan 0.000 0.555 11 L N 0.525 121.745 121.223 -0.005 0.000 2.436 11 L HA 0.722 5.062 4.340 0.000 0.000 0.268 11 L C -1.602 175.288 176.870 0.033 0.000 0.974 11 L CA -1.263 53.577 54.840 0.001 0.000 0.826 11 L CB 2.211 44.280 42.059 0.017 0.000 1.291 11 L HN 0.159 nan 8.230 nan 0.000 0.406 12 L N 5.963 127.192 121.223 0.010 0.000 2.333 12 L HA 0.765 5.105 4.340 0.000 0.000 0.280 12 L C -1.309 175.581 176.870 0.033 0.000 1.004 12 L CA -0.307 54.560 54.840 0.044 0.000 0.820 12 L CB 1.875 43.930 42.059 -0.007 0.000 1.247 12 L HN 0.413 nan 8.230 nan 0.000 0.416 13 V N 4.434 124.381 119.914 0.055 0.000 2.435 13 V HA 0.494 4.614 4.120 0.000 0.000 0.290 13 V C -0.485 175.436 176.094 -0.289 0.000 1.030 13 V CA -0.410 61.873 62.300 -0.029 0.000 0.881 13 V CB 1.452 33.356 31.823 0.136 0.000 0.983 13 V HN 0.907 nan 8.190 nan 0.000 0.445 14 C N 4.211 123.390 119.300 -0.201 0.000 2.396 14 C HA 0.432 4.893 4.460 0.000 0.000 0.321 14 C C 0.374 175.268 174.990 -0.160 0.000 1.233 14 C CA -1.036 57.859 59.018 -0.204 0.000 1.440 14 C CB 0.992 28.688 27.740 -0.074 0.000 2.110 14 C HN 0.934 nan 8.230 nan 0.000 0.473 15 N N 1.675 120.269 118.700 -0.176 0.000 2.492 15 N HA 0.221 4.962 4.740 0.000 0.000 0.262 15 N C 0.868 176.374 175.510 -0.006 0.000 1.202 15 N CA 0.045 53.072 53.050 -0.037 0.000 0.926 15 N CB 0.451 38.956 38.487 0.030 0.000 1.078 15 N HN 0.595 nan 8.380 nan 0.000 0.454 16 I N 0.772 121.355 120.570 0.022 0.000 2.094 16 I HA -0.142 4.028 4.170 0.000 0.000 0.234 16 I C 0.123 176.257 176.117 0.029 0.000 1.063 16 I CA 1.002 62.318 61.300 0.027 0.000 1.328 16 I CB -0.184 37.840 38.000 0.040 0.000 1.058 16 I HN 0.507 nan 8.210 nan 0.000 0.400 17 D N 1.402 121.822 120.400 0.033 0.000 2.338 17 D HA 0.249 4.889 4.640 0.000 0.000 0.255 17 D C 0.844 177.156 176.300 0.020 0.000 1.237 17 D CA 0.937 54.954 54.000 0.029 0.000 0.883 17 D CB 1.189 42.008 40.800 0.033 0.000 1.087 17 D HN 0.588 nan 8.370 nan 0.000 0.485 18 G N 1.531 110.335 108.800 0.006 0.000 2.213 18 G HA2 -0.295 3.666 3.960 0.000 0.000 0.226 18 G HA3 -0.295 3.666 3.960 0.000 0.000 0.226 18 G C 0.935 175.832 174.900 -0.004 0.000 0.992 18 G CA 0.170 45.268 45.100 -0.002 0.000 0.632 18 G HN 0.593 nan 8.290 nan 0.000 0.511 19 C N -1.201 118.100 119.300 0.001 0.000 2.503 19 C HA 0.498 4.958 4.460 0.000 0.000 0.344 19 C C 2.334 177.332 174.990 0.013 0.000 1.610 19 C CA 1.103 60.121 59.018 -0.001 0.000 2.351 19 C CB -0.862 26.871 27.740 -0.013 0.000 2.044 19 C HN 0.462 nan 8.230 nan 0.000 0.680 20 L N 2.002 123.234 121.223 0.016 0.000 2.046 20 L HA 0.029 4.369 4.340 0.000 0.000 0.208 20 L C 1.395 178.302 176.870 0.061 0.000 1.077 20 L CA 2.395 57.256 54.840 0.036 0.000 0.747 20 L CB -0.701 41.372 42.059 0.023 0.000 0.896 20 L HN 0.638 nan 8.230 nan 0.000 0.432 21 T N -3.494 111.084 114.554 0.040 0.000 2.938 21 T HA 0.276 4.626 4.350 0.000 0.000 0.285 21 T C 0.722 175.398 174.700 -0.039 0.000 1.028 21 T CA -0.152 61.962 62.100 0.025 0.000 1.005 21 T CB 0.937 69.828 68.868 0.039 0.000 1.157 21 T HN 0.314 nan 8.240 nan 0.000 0.550 22 N N -0.433 118.190 118.700 -0.128 0.000 2.461 22 N HA 0.228 4.968 4.740 0.000 0.000 0.188 22 N C 1.527 176.886 175.510 -0.251 0.000 1.134 22 N CA 0.608 53.504 53.050 -0.258 0.000 0.878 22 N CB -0.451 37.735 38.487 -0.501 0.000 0.972 22 N HN 1.314 nan 8.380 nan 0.000 0.456 23 G N -0.680 108.055 108.800 -0.110 0.000 2.199 23 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 23 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 23 G C -0.349 174.601 174.900 0.084 0.000 0.982 23 G CA 0.183 45.282 45.100 -0.002 0.000 0.632 23 G HN 0.699 nan 8.290 nan 0.000 0.529 24 H N -0.001 119.056 119.070 -0.021 0.000 2.886 24 H HA 0.510 5.066 4.556 0.000 0.000 0.329 24 H C 0.379 175.634 175.328 -0.122 0.000 1.044 24 H CA -0.089 55.891 56.048 -0.113 0.000 1.456 24 H CB 0.808 30.502 29.762 -0.113 0.000 1.464 24 H HN 0.279 nan 8.280 nan 0.000 0.573 25 I N 3.205 123.708 120.570 -0.112 0.000 2.530 25 I HA 0.187 4.357 4.170 0.000 0.000 0.297 25 I C -0.901 175.032 176.117 -0.307 0.000 1.011 25 I CA -0.697 60.554 61.300 -0.083 0.000 1.107 25 I CB 1.359 39.347 38.000 -0.021 0.000 1.285 25 I HN 0.505 nan 8.210 nan 0.000 0.436 26 Y N 5.111 125.440 120.300 0.048 0.000 2.328 26 Y HA 0.654 5.204 4.550 -0.000 0.000 0.336 26 Y C -0.249 175.667 175.900 0.025 0.000 0.960 26 Y CA -0.828 57.291 58.100 0.031 0.000 1.134 26 Y CB 1.945 40.423 38.460 0.030 0.000 1.166 26 Y HN 0.231 nan 8.280 nan 0.000 0.464 27 V N 2.585 122.569 119.914 0.117 0.000 2.876 27 V HA 0.635 4.755 4.120 0.000 0.000 0.312 27 V C -0.755 175.377 176.094 0.064 0.000 1.085 27 V CA -0.370 61.976 62.300 0.077 0.000 0.945 27 V CB 2.402 34.249 31.823 0.040 0.000 1.017 27 V HN 0.759 nan 8.190 nan 0.000 0.428 28 S N 2.897 118.629 115.700 0.053 0.000 2.681 28 S HA 0.594 5.064 4.470 0.000 0.000 0.299 28 S C 1.173 175.790 174.600 0.029 0.000 1.113 28 S CA 0.178 58.403 58.200 0.040 0.000 1.013 28 S CB 1.622 64.845 63.200 0.038 0.000 1.076 28 S HN 1.170 nan 8.310 nan 0.000 0.534 29 G N 0.939 109.753 108.800 0.023 0.000 2.448 29 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 29 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 29 G C 0.602 175.513 174.900 0.017 0.000 1.127 29 G CA 1.094 46.204 45.100 0.018 0.000 0.766 29 G HN 0.823 nan 8.290 nan 0.000 0.552 30 D N -0.676 119.735 120.400 0.019 0.000 2.325 30 D HA 0.058 4.698 4.640 0.000 0.000 0.234 30 D C 1.085 177.398 176.300 0.021 0.000 1.122 30 D CA -0.183 53.828 54.000 0.018 0.000 0.850 30 D CB -0.408 40.402 40.800 0.017 0.000 0.921 30 D HN 0.409 nan 8.370 nan 0.000 0.513 31 Q N -1.338 118.476 119.800 0.024 0.000 2.452 31 Q HA -0.251 4.089 4.340 0.000 0.000 0.248 31 Q C -0.227 175.792 176.000 0.033 0.000 0.874 31 Q CA 1.200 57.019 55.803 0.027 0.000 1.208 31 Q CB -2.096 26.656 28.738 0.023 0.000 1.569 31 Q HN 0.549 nan 8.270 nan 0.000 0.579 32 K N 0.722 121.142 120.400 0.035 0.000 2.368 32 K HA 0.353 4.673 4.320 0.000 0.000 0.282 32 K C -0.345 176.287 176.600 0.055 0.000 1.035 32 K CA 0.041 56.352 56.287 0.040 0.000 0.973 32 K CB 1.105 33.626 32.500 0.035 0.000 0.957 32 K HN 0.256 nan 8.250 nan 0.000 0.474 33 E N 1.938 122.175 120.200 0.062 0.000 2.238 33 E HA 0.470 4.820 4.350 0.000 0.000 0.267 33 E C -0.516 176.143 176.600 0.097 0.000 0.887 33 E CA -0.812 55.640 56.400 0.086 0.000 0.769 33 E CB 2.016 31.763 29.700 0.079 0.000 1.187 33 E HN 0.644 nan 8.360 nan 0.000 0.416 34 I N 4.551 125.208 120.570 0.144 0.000 2.354 34 I HA 0.462 4.632 4.170 0.000 0.000 0.292 34 I C 0.037 176.284 176.117 0.216 0.000 0.989 34 I CA -0.690 60.690 61.300 0.134 0.000 1.188 34 I CB 0.731 38.766 38.000 0.058 0.000 1.342 34 I HN 0.444 nan 8.210 nan 0.000 0.457 35 I N 2.590 123.253 120.570 0.155 0.000 3.145 35 I HA 0.845 5.015 4.170 0.000 0.000 0.313 35 I C -0.457 175.731 176.117 0.118 0.000 1.122 35 I CA -0.548 60.856 61.300 0.173 0.000 0.987 35 I CB 2.459 40.543 38.000 0.140 0.000 1.236 35 I HN 0.588 nan 8.210 nan 0.000 0.453 36 S N 1.159 116.924 115.700 0.107 0.000 2.618 36 S HA 0.783 5.253 4.470 0.000 0.000 0.277 36 S C -1.211 173.434 174.600 0.076 0.000 1.138 36 S CA -0.652 57.560 58.200 0.019 0.000 0.844 36 S CB 1.689 64.860 63.200 -0.049 0.000 1.127 36 S HN 0.982 nan 8.310 nan 0.000 0.474 37 Y N -0.807 119.502 120.300 0.014 0.000 2.576 37 Y HA 0.761 5.311 4.550 0.000 0.000 0.346 37 Y C -0.913 174.992 175.900 0.008 0.000 1.018 37 Y CA -1.135 56.971 58.100 0.009 0.000 1.050 37 Y CB 0.875 39.341 38.460 0.010 0.000 1.280 37 Y HN 0.636 nan 8.280 nan 0.000 0.474 38 D N 1.070 121.545 120.400 0.125 0.000 2.256 38 D HA 0.156 4.796 4.640 0.000 0.000 0.250 38 D C 1.061 177.460 176.300 0.165 0.000 1.093 38 D CA -0.088 53.945 54.000 0.056 0.000 0.882 38 D CB 2.363 43.199 40.800 0.058 0.000 1.185 38 D HN 0.596 nan 8.370 nan 0.000 0.437 39 V N 4.962 124.922 119.914 0.077 0.000 2.277 39 V HA -0.330 3.790 4.120 0.000 0.000 0.253 39 V C 2.421 178.586 176.094 0.119 0.000 1.067 39 V CA 1.974 64.344 62.300 0.118 0.000 1.047 39 V CB -0.425 31.429 31.823 0.051 0.000 0.649 39 V HN 0.653 nan 8.190 nan 0.000 0.447 40 K N -0.380 120.073 120.400 0.088 0.000 2.034 40 K HA -0.251 4.069 4.320 0.000 0.000 0.214 40 K C 1.905 178.560 176.600 0.091 0.000 1.051 40 K CA 2.069 58.404 56.287 0.080 0.000 0.931 40 K CB -0.379 32.163 32.500 0.069 0.000 0.715 40 K HN 0.533 nan 8.250 nan 0.000 0.446 41 D N 0.076 120.540 120.400 0.107 0.000 2.149 41 D HA -0.070 4.570 4.640 0.000 0.000 0.201 41 D C 1.871 178.214 176.300 0.071 0.000 0.972 41 D CA 1.085 55.141 54.000 0.093 0.000 0.835 41 D CB -0.192 40.668 40.800 0.100 0.000 0.966 41 D HN 0.209 nan 8.370 nan 0.000 0.476 42 A N 1.167 124.049 122.820 0.103 0.000 1.908 42 A HA -0.174 4.146 4.320 0.000 0.000 0.218 42 A C 2.358 179.965 177.584 0.039 0.000 1.181 42 A CA 1.023 53.081 52.037 0.035 0.000 0.627 42 A CB -0.801 18.278 19.000 0.132 0.000 0.818 42 A HN 0.191 nan 8.150 nan 0.000 0.445 43 I N -0.416 120.196 120.570 0.069 0.000 2.226 43 I HA -0.206 3.964 4.170 0.000 0.000 0.245 43 I C 2.669 178.827 176.117 0.068 0.000 1.100 43 I CA 1.125 62.461 61.300 0.061 0.000 1.374 43 I CB -0.588 37.451 38.000 0.065 0.000 1.057 43 I HN 0.406 nan 8.210 nan 0.000 0.413 44 G N 0.988 109.831 108.800 0.071 0.000 2.408 44 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 44 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 44 G C 1.702 176.634 174.900 0.054 0.000 1.150 44 G CA 0.495 45.642 45.100 0.078 0.000 0.776 44 G HN 0.303 nan 8.290 nan 0.000 0.542 45 I N 0.610 121.192 120.570 0.019 0.000 2.252 45 I HA -0.167 4.003 4.170 0.000 0.000 0.245 45 I C 3.002 179.124 176.117 0.009 0.000 1.102 45 I CA 1.179 62.474 61.300 -0.008 0.000 1.385 45 I CB -0.228 37.743 38.000 -0.048 0.000 1.064 45 I HN 0.231 nan 8.210 nan 0.000 0.414 46 S N 0.933 116.642 115.700 0.014 0.000 2.365 46 S HA -0.176 4.294 4.470 0.000 0.000 0.225 46 S C 2.032 176.658 174.600 0.042 0.000 1.039 46 S CA 1.542 59.752 58.200 0.017 0.000 1.033 46 S CB -0.292 62.918 63.200 0.017 0.000 0.887 46 S HN 0.321 nan 8.310 nan 0.000 0.447 47 L N 0.654 121.930 121.223 0.088 0.000 2.109 47 L HA -0.012 4.328 4.340 0.000 0.000 0.207 47 L C 2.346 179.373 176.870 0.260 0.000 1.086 47 L CA 0.734 55.654 54.840 0.132 0.000 0.760 47 L CB -0.422 41.747 42.059 0.184 0.000 0.910 47 L HN 0.324 nan 8.230 nan 0.000 0.437 48 L N -0.390 121.010 121.223 0.294 0.000 2.056 48 L HA -0.210 4.130 4.340 0.000 0.000 0.207 48 L C 2.645 179.584 176.870 0.114 0.000 1.078 48 L CA 1.397 56.383 54.840 0.244 0.000 0.749 48 L CB -0.466 41.607 42.059 0.023 0.000 0.901 48 L HN 0.186 nan 8.230 nan 0.000 0.433 49 K N 0.201 120.631 120.400 0.049 0.000 2.026 49 K HA -0.242 4.078 4.320 0.000 0.000 0.208 49 K C 2.145 178.748 176.600 0.006 0.000 1.048 49 K CA 1.390 57.682 56.287 0.007 0.000 0.929 49 K CB -0.238 32.253 32.500 -0.015 0.000 0.713 49 K HN 0.172 nan 8.250 nan 0.000 0.439 50 K N 1.340 121.744 120.400 0.008 0.000 2.089 50 K HA -0.184 4.136 4.320 0.000 0.000 0.210 50 K C 1.957 178.543 176.600 -0.023 0.000 1.048 50 K CA 2.123 58.401 56.287 -0.015 0.000 0.926 50 K CB -0.116 32.367 32.500 -0.028 0.000 0.714 50 K HN 0.194 nan 8.250 nan 0.000 0.448 51 S N -1.610 114.086 115.700 -0.008 0.000 2.593 51 S HA 0.162 4.632 4.470 0.000 0.000 0.217 51 S C 1.141 175.747 174.600 0.009 0.000 0.966 51 S CA 0.468 58.658 58.200 -0.017 0.000 0.914 51 S CB 0.519 63.698 63.200 -0.034 0.000 0.776 51 S HN 0.600 nan 8.310 nan 0.000 0.523 52 G N 0.798 109.604 108.800 0.010 0.000 2.184 52 G HA2 -0.167 3.793 3.960 0.000 0.000 0.206 52 G HA3 -0.167 3.793 3.960 0.000 0.000 0.206 52 G C -0.079 174.819 174.900 -0.002 0.000 0.995 52 G CA -0.188 44.911 45.100 -0.003 0.000 0.651 52 G HN 0.545 nan 8.290 nan 0.000 0.511 53 I N 2.034 122.613 120.570 0.015 0.000 2.337 53 I HA 0.313 4.483 4.170 0.000 0.000 0.291 53 I C 0.726 176.825 176.117 -0.030 0.000 1.046 53 I CA -0.491 60.806 61.300 -0.005 0.000 1.324 53 I CB 1.217 39.215 38.000 -0.002 0.000 1.409 53 I HN 0.298 nan 8.210 nan 0.000 0.494 54 E N 6.308 126.477 120.200 -0.051 0.000 2.376 54 E HA 0.232 4.582 4.350 0.000 0.000 0.266 54 E C -1.222 175.323 176.600 -0.092 0.000 1.009 54 E CA -0.353 55.998 56.400 -0.082 0.000 0.902 54 E CB 0.879 30.515 29.700 -0.107 0.000 0.972 54 E HN 0.372 nan 8.360 nan 0.000 0.439 55 V N 5.822 125.672 119.914 -0.107 0.000 2.417 55 V HA 0.497 4.617 4.120 0.000 0.000 0.291 55 V C 0.036 176.029 176.094 -0.168 0.000 1.024 55 V CA -0.708 61.526 62.300 -0.109 0.000 0.861 55 V CB 1.423 33.197 31.823 -0.082 0.000 0.985 55 V HN 0.704 nan 8.190 nan 0.000 0.436 56 R N 4.014 124.401 120.500 -0.189 0.000 2.750 56 R HA 0.759 5.099 4.340 0.000 0.000 0.281 56 R C -1.462 174.775 176.300 -0.106 0.000 0.972 56 R CA -0.857 55.064 56.100 -0.298 0.000 0.912 56 R CB 2.466 32.310 30.300 -0.759 0.000 1.187 56 R HN 0.567 nan 8.270 nan 0.000 0.464 57 L N 3.251 124.445 121.223 -0.048 0.000 2.325 57 L HA 0.650 4.990 4.340 0.000 0.000 0.278 57 L C -0.326 176.675 176.870 0.218 0.000 1.023 57 L CA -0.783 54.090 54.840 0.055 0.000 0.811 57 L CB 1.630 43.695 42.059 0.009 0.000 1.249 57 L HN 0.516 nan 8.230 nan 0.000 0.431 58 I N 1.082 121.759 120.570 0.178 0.000 2.865 58 I HA 0.610 4.780 4.170 0.000 0.000 0.302 58 I C -0.911 175.271 176.117 0.108 0.000 1.140 58 I CA -0.001 61.419 61.300 0.199 0.000 1.021 58 I CB 2.393 40.511 38.000 0.197 0.000 1.233 58 I HN 0.627 nan 8.210 nan 0.000 0.427 59 S N 3.712 119.466 115.700 0.090 0.000 2.535 59 S HA 0.247 4.717 4.470 0.000 0.000 0.272 59 S C 0.309 174.939 174.600 0.050 0.000 1.149 59 S CA -0.616 57.623 58.200 0.066 0.000 0.888 59 S CB 1.277 64.513 63.200 0.060 0.000 1.110 59 S HN 0.759 nan 8.310 nan 0.000 0.463 60 E N 3.160 123.386 120.200 0.044 0.000 2.208 60 E HA -0.072 4.278 4.350 0.000 0.000 0.193 60 E C 0.804 177.420 176.600 0.027 0.000 0.988 60 E CA 0.368 56.786 56.400 0.030 0.000 0.828 60 E CB -0.084 29.632 29.700 0.027 0.000 0.763 60 E HN 0.543 nan 8.360 nan 0.000 0.478 61 R N 0.590 121.109 120.500 0.031 0.000 2.582 61 R HA 0.354 4.694 4.340 0.000 0.000 0.271 61 R C -0.134 176.185 176.300 0.031 0.000 1.078 61 R CA 0.409 56.526 56.100 0.029 0.000 1.127 61 R CB 0.771 31.089 30.300 0.031 0.000 1.038 61 R HN 0.077 nan 8.270 nan 0.000 0.500 62 A N 3.866 126.702 122.820 0.027 0.000 3.074 62 A HA 0.146 4.466 4.320 0.000 0.000 0.251 62 A C -0.024 177.580 177.584 0.032 0.000 1.695 62 A CA -0.545 51.508 52.037 0.028 0.000 1.343 62 A CB -0.938 18.076 19.000 0.023 0.000 1.078 62 A HN 0.710 nan 8.150 nan 0.000 0.644 63 C N 0.813 120.136 119.300 0.037 0.000 2.563 63 C HA 0.149 4.610 4.460 0.000 0.000 0.411 63 C C 1.648 176.662 174.990 0.040 0.000 1.386 63 C CA 0.109 59.152 59.018 0.041 0.000 1.703 63 C CB -0.950 26.819 27.740 0.047 0.000 2.596 63 C HN 0.820 nan 8.230 nan 0.000 0.605 64 S N 2.746 118.471 115.700 0.042 0.000 2.715 64 S HA 0.132 4.602 4.470 0.000 0.000 0.318 64 S C 1.316 175.939 174.600 0.039 0.000 1.242 64 S CA 0.700 58.924 58.200 0.040 0.000 1.044 64 S CB 0.451 63.679 63.200 0.046 0.000 0.760 64 S HN 0.936 nan 8.310 nan 0.000 0.501 65 K N 3.709 124.129 120.400 0.034 0.000 1.978 65 K HA -0.086 4.234 4.320 0.000 0.000 0.214 65 K C 1.803 178.423 176.600 0.032 0.000 1.049 65 K CA 2.069 58.374 56.287 0.031 0.000 0.939 65 K CB -0.923 31.593 32.500 0.027 0.000 0.721 65 K HN 0.715 nan 8.250 nan 0.000 0.441 66 Q N -0.327 119.492 119.800 0.031 0.000 2.165 66 Q HA 0.250 4.590 4.340 0.000 0.000 0.245 66 Q C 1.447 177.467 176.000 0.035 0.000 0.841 66 Q CA 0.400 56.221 55.803 0.030 0.000 1.078 66 Q CB -0.109 28.644 28.738 0.024 0.000 1.169 66 Q HN 0.629 nan 8.270 nan 0.000 0.475 67 T N -0.808 113.770 114.554 0.041 0.000 2.778 67 T HA -0.244 4.106 4.350 0.000 0.000 0.269 67 T C 2.164 176.896 174.700 0.053 0.000 1.050 67 T CA 1.903 64.034 62.100 0.052 0.000 1.137 67 T CB -0.588 68.315 68.868 0.059 0.000 0.860 67 T HN 0.460 nan 8.240 nan 0.000 0.468 68 L N 1.858 123.107 121.223 0.043 0.000 1.989 68 L HA -0.096 4.245 4.340 0.000 0.000 0.211 68 L C 2.846 179.728 176.870 0.020 0.000 1.071 68 L CA 2.927 57.787 54.840 0.033 0.000 0.749 68 L CB -2.093 39.984 42.059 0.030 0.000 0.890 68 L HN 0.655 nan 8.230 nan 0.000 0.431 69 S N -0.752 114.959 115.700 0.019 0.000 2.428 69 S HA 0.131 4.601 4.470 0.000 0.000 0.230 69 S C 2.238 176.849 174.600 0.018 0.000 1.014 69 S CA 1.247 59.453 58.200 0.010 0.000 0.957 69 S CB -0.821 62.385 63.200 0.009 0.000 0.784 69 S HN 1.423 nan 8.310 nan 0.000 0.499 70 A N 1.452 124.293 122.820 0.035 0.000 2.225 70 A HA 0.226 4.546 4.320 0.000 0.000 0.215 70 A C 2.017 179.652 177.584 0.085 0.000 1.164 70 A CA 0.750 52.818 52.037 0.052 0.000 0.710 70 A CB -0.817 18.215 19.000 0.054 0.000 0.780 70 A HN 0.581 nan 8.150 nan 0.000 0.473 71 L N -1.439 119.825 121.223 0.067 0.000 2.395 71 L HA -0.036 4.304 4.340 0.000 0.000 0.218 71 L C 0.627 177.484 176.870 -0.022 0.000 1.130 71 L CA 0.525 55.402 54.840 0.062 0.000 0.826 71 L CB -0.262 41.763 42.059 -0.057 0.000 0.941 71 L HN 0.347 nan 8.230 nan 0.000 0.451 72 K N -0.010 120.385 120.400 -0.008 0.000 3.071 72 K HA -0.218 4.102 4.320 0.000 0.000 0.262 72 K C 0.658 177.211 176.600 -0.077 0.000 0.977 72 K CA 0.274 56.549 56.287 -0.020 0.000 0.721 72 K CB -1.629 30.888 32.500 0.029 0.000 1.293 72 K HN 0.376 nan 8.250 nan 0.000 0.475 73 L N -0.668 120.481 121.223 -0.124 0.000 2.590 73 L HA 0.049 4.389 4.340 0.000 0.000 0.227 73 L C 0.600 177.407 176.870 -0.105 0.000 1.099 73 L CA 0.121 54.868 54.840 -0.155 0.000 0.872 73 L CB 0.151 42.070 42.059 -0.233 0.000 1.088 73 L HN 0.310 nan 8.230 nan 0.000 0.479 74 D N -0.115 120.236 120.400 -0.082 0.000 2.723 74 D HA -0.195 4.445 4.640 0.000 0.000 0.236 74 D C -0.755 175.491 176.300 -0.090 0.000 1.138 74 D CA 0.279 54.236 54.000 -0.072 0.000 0.676 74 D CB -1.047 39.718 40.800 -0.059 0.000 1.069 74 D HN 0.203 nan 8.370 nan 0.000 0.430 75 C N 0.282 119.521 119.300 -0.101 0.000 2.408 75 C HA 0.831 5.291 4.460 0.000 0.000 0.321 75 C C 0.813 175.722 174.990 -0.135 0.000 1.245 75 C CA -0.512 58.428 59.018 -0.129 0.000 1.523 75 C CB 0.805 28.468 27.740 -0.128 0.000 2.178 75 C HN 0.596 nan 8.230 nan 0.000 0.488 76 K N 1.115 121.399 120.400 -0.192 0.000 2.451 76 K HA 0.537 4.857 4.320 0.000 0.000 0.280 76 K C 0.254 176.737 176.600 -0.194 0.000 1.020 76 K CA 0.243 56.409 56.287 -0.202 0.000 1.008 76 K CB -0.051 32.265 32.500 -0.307 0.000 0.917 76 K HN 1.002 nan 8.250 nan 0.000 0.478 77 T N -1.448 113.081 114.554 -0.043 0.000 2.916 77 T HA 0.649 5.000 4.350 0.000 0.000 0.292 77 T C -0.875 173.959 174.700 0.222 0.000 1.055 77 T CA -0.709 61.440 62.100 0.081 0.000 1.009 77 T CB 1.701 70.602 68.868 0.054 0.000 1.118 77 T HN 0.647 nan 8.240 nan 0.000 0.497 78 E N 1.469 121.868 120.200 0.331 0.000 2.274 78 E HA 0.546 4.896 4.350 0.000 0.000 0.269 78 E C -0.565 176.128 176.600 0.155 0.000 0.891 78 E CA -0.953 55.602 56.400 0.257 0.000 0.784 78 E CB 1.990 31.877 29.700 0.311 0.000 1.225 78 E HN 0.795 nan 8.360 nan 0.000 0.412 79 V N 0.703 120.677 119.914 0.100 0.000 3.345 79 V HA 0.600 4.720 4.120 0.000 0.000 0.308 79 V C 0.304 176.425 176.094 0.046 0.000 1.168 79 V CA -0.202 62.139 62.300 0.069 0.000 1.024 79 V CB 1.412 33.272 31.823 0.060 0.000 1.211 79 V HN 0.801 nan 8.190 nan 0.000 0.461 80 S N -0.915 114.806 115.700 0.036 0.000 3.631 80 S HA -0.115 4.355 4.470 0.000 0.000 0.366 80 S C -0.140 174.468 174.600 0.013 0.000 0.993 80 S CA 0.639 58.853 58.200 0.024 0.000 1.167 80 S CB -1.696 61.517 63.200 0.023 0.000 0.909 80 S HN 1.168 nan 8.310 nan 0.000 0.478 81 V N 2.179 122.099 119.914 0.010 0.000 2.370 81 V HA 0.342 4.462 4.120 0.000 0.000 0.279 81 V C 1.297 177.387 176.094 -0.008 0.000 1.029 81 V CA 0.246 62.540 62.300 -0.010 0.000 0.870 81 V CB 1.682 33.490 31.823 -0.026 0.000 0.984 81 V HN 0.670 nan 8.190 nan 0.000 0.451 82 S N 2.040 117.731 115.700 -0.015 0.000 2.456 82 S HA 0.068 4.538 4.470 0.000 0.000 0.224 82 S C 0.606 175.194 174.600 -0.020 0.000 1.035 82 S CA 0.166 58.358 58.200 -0.013 0.000 0.940 82 S CB 0.166 63.359 63.200 -0.012 0.000 0.799 82 S HN 0.708 nan 8.310 nan 0.000 0.508 83 D N 1.049 121.430 120.400 -0.031 0.000 2.432 83 D HA 0.380 5.020 4.640 0.000 0.000 0.265 83 D C 0.358 176.629 176.300 -0.049 0.000 1.160 83 D CA -0.304 53.674 54.000 -0.037 0.000 0.911 83 D CB 0.884 41.663 40.800 -0.035 0.000 1.052 83 D HN 0.078 nan 8.370 nan 0.000 0.508 84 K N 1.546 121.924 120.400 -0.036 0.000 2.211 84 K HA -0.093 4.227 4.320 0.000 0.000 0.203 84 K C 1.673 178.260 176.600 -0.022 0.000 1.050 84 K CA 0.462 56.734 56.287 -0.026 0.000 0.945 84 K CB 0.337 32.862 32.500 0.042 0.000 0.732 84 K HN 0.259 nan 8.250 nan 0.000 0.451 85 L N 0.896 122.102 121.223 -0.029 0.000 2.093 85 L HA -0.094 4.246 4.340 0.000 0.000 0.208 85 L C 2.130 179.040 176.870 0.066 0.000 1.085 85 L CA 1.517 56.367 54.840 0.016 0.000 0.755 85 L CB -0.583 41.446 42.059 -0.051 0.000 0.904 85 L HN 0.091 nan 8.230 nan 0.000 0.435 86 A N -0.957 121.862 122.820 -0.003 0.000 1.845 86 A HA -0.243 4.077 4.320 0.000 0.000 0.215 86 A C 2.359 179.892 177.584 -0.085 0.000 1.195 86 A CA 2.729 54.756 52.037 -0.017 0.000 0.616 86 A CB -1.442 17.537 19.000 -0.036 0.000 0.832 86 A HN 0.574 nan 8.150 nan 0.000 0.443 87 T N -2.047 112.391 114.554 -0.194 0.000 2.684 87 T HA -0.155 4.195 4.350 0.000 0.000 0.267 87 T C 1.703 176.026 174.700 -0.628 0.000 1.036 87 T CA 1.727 63.560 62.100 -0.445 0.000 1.148 87 T CB -1.024 67.504 68.868 -0.568 0.000 0.863 87 T HN 0.071 nan 8.240 nan 0.000 0.436 88 V N 2.449 122.153 119.914 -0.351 0.000 2.407 88 V HA -0.149 3.971 4.120 0.000 0.000 0.248 88 V C 2.599 178.683 176.094 -0.017 0.000 1.055 88 V CA 2.208 64.457 62.300 -0.084 0.000 1.049 88 V CB -0.887 31.089 31.823 0.256 0.000 0.662 88 V HN 0.545 nan 8.190 nan 0.000 0.455 89 D N -0.326 120.103 120.400 0.048 0.000 2.219 89 D HA -0.192 4.448 4.640 0.000 0.000 0.205 89 D C 2.188 178.453 176.300 -0.059 0.000 0.970 89 D CA 1.213 55.211 54.000 -0.002 0.000 0.851 89 D CB -0.006 40.958 40.800 0.273 0.000 0.943 89 D HN 0.565 nan 8.370 nan 0.000 0.488 90 E N -0.920 119.239 120.200 -0.068 0.000 2.072 90 E HA -0.166 4.184 4.350 0.000 0.000 0.191 90 E C 1.544 178.199 176.600 0.092 0.000 0.985 90 E CA 0.876 57.256 56.400 -0.033 0.000 0.801 90 E CB -0.097 29.551 29.700 -0.086 0.000 0.750 90 E HN 0.374 nan 8.360 nan 0.000 0.452 91 W N 1.471 122.745 121.300 -0.043 0.000 2.358 91 W HA -0.096 4.564 4.660 -0.000 0.000 0.303 91 W C 2.494 178.944 176.519 -0.114 0.000 1.208 91 W CA 0.893 58.203 57.345 -0.058 0.000 1.274 91 W CB -1.107 28.333 29.460 -0.033 0.000 1.138 91 W HN 0.203 nan 8.180 nan 0.000 0.515 92 R N 1.260 121.771 120.500 0.019 0.000 2.080 92 R HA -0.224 4.116 4.340 0.000 0.000 0.236 92 R C 2.186 178.405 176.300 -0.134 0.000 1.137 92 R CA 2.261 58.244 56.100 -0.196 0.000 0.943 92 R CB -0.663 29.276 30.300 -0.601 0.000 0.846 92 R HN 0.039 nan 8.270 nan 0.000 0.431 93 K N 0.385 120.727 120.400 -0.097 0.000 2.097 93 K HA -0.198 4.122 4.320 0.000 0.000 0.206 93 K C 2.145 178.736 176.600 -0.015 0.000 1.049 93 K CA 1.781 58.036 56.287 -0.052 0.000 0.933 93 K CB -0.084 32.401 32.500 -0.026 0.000 0.717 93 K HN 0.335 nan 8.250 nan 0.000 0.442 94 E N 0.914 121.126 120.200 0.021 0.000 2.031 94 E HA -0.201 4.149 4.350 0.000 0.000 0.193 94 E C 1.489 178.089 176.600 0.001 0.000 0.994 94 E CA 1.527 57.946 56.400 0.030 0.000 0.800 94 E CB -0.105 29.642 29.700 0.079 0.000 0.752 94 E HN 0.439 nan 8.360 nan 0.000 0.447 95 M N -1.084 118.510 119.600 -0.010 0.000 2.686 95 M HA 0.329 4.810 4.480 0.000 0.000 0.216 95 M C 0.872 177.151 176.300 -0.036 0.000 1.221 95 M CA 0.696 55.978 55.300 -0.030 0.000 0.992 95 M CB -0.034 32.540 32.600 -0.043 0.000 1.739 95 M HN 0.132 nan 8.290 nan 0.000 0.461 96 G N 2.125 110.905 108.800 -0.035 0.000 2.356 96 G HA2 -0.249 3.711 3.960 0.000 0.000 0.296 96 G HA3 -0.249 3.711 3.960 0.000 0.000 0.296 96 G C -0.375 174.496 174.900 -0.049 0.000 1.022 96 G CA 0.329 45.407 45.100 -0.036 0.000 0.961 96 G HN 0.629 nan 8.290 nan 0.000 0.510 97 L N -1.160 120.014 121.223 -0.081 0.000 2.332 97 L HA 0.779 5.119 4.340 0.000 0.000 0.269 97 L C 0.883 177.673 176.870 -0.134 0.000 1.016 97 L CA -0.977 53.806 54.840 -0.096 0.000 0.809 97 L CB 1.784 43.779 42.059 -0.107 0.000 1.280 97 L HN 0.413 nan 8.230 nan 0.000 0.447 98 C N 0.015 119.261 119.300 -0.090 0.000 2.391 98 C HA 0.309 4.769 4.460 0.000 0.000 0.339 98 C C 1.110 176.078 174.990 -0.037 0.000 1.205 98 C CA -0.753 58.230 59.018 -0.059 0.000 1.937 98 C CB 0.604 28.355 27.740 0.018 0.000 2.341 98 C HN 0.967 nan 8.230 nan 0.000 0.516 99 W N 1.935 123.261 121.300 0.043 0.000 2.350 99 W HA -0.053 4.607 4.660 0.000 0.000 0.289 99 W C 2.258 178.810 176.519 0.054 0.000 1.215 99 W CA 0.746 58.121 57.345 0.049 0.000 1.236 99 W CB 0.111 29.593 29.460 0.036 0.000 1.130 99 W HN 0.665 nan 8.180 nan 0.000 0.541 100 K N 0.478 121.033 120.400 0.259 0.000 2.288 100 K HA -0.103 4.217 4.320 0.000 0.000 0.201 100 K C 1.136 177.813 176.600 0.129 0.000 1.048 100 K CA 1.160 57.551 56.287 0.173 0.000 0.956 100 K CB -0.218 32.355 32.500 0.121 0.000 0.746 100 K HN 0.392 nan 8.250 nan 0.000 0.461 101 E N 0.458 120.718 120.200 0.100 0.000 2.474 101 E HA 0.039 4.390 4.350 0.000 0.000 0.195 101 E C -0.221 176.422 176.600 0.073 0.000 1.039 101 E CA -0.125 56.312 56.400 0.061 0.000 0.881 101 E CB 0.610 30.324 29.700 0.024 0.000 0.970 101 E HN -0.123 nan 8.360 nan 0.000 0.486 102 V N 1.737 121.729 119.914 0.131 0.000 2.432 102 V HA 0.470 4.590 4.120 0.000 0.000 0.275 102 V C 0.260 176.505 176.094 0.251 0.000 1.043 102 V CA -0.740 61.666 62.300 0.176 0.000 0.925 102 V CB 1.029 32.968 31.823 0.193 0.000 0.985 102 V HN 0.126 nan 8.190 nan 0.000 0.466 103 A N 4.496 127.453 122.820 0.230 0.000 2.294 103 A HA 0.857 5.177 4.320 0.000 0.000 0.330 103 A C -1.244 176.589 177.584 0.415 0.000 1.133 103 A CA -0.584 51.644 52.037 0.319 0.000 0.836 103 A CB 1.127 20.253 19.000 0.211 0.000 1.190 103 A HN 0.880 nan 8.150 nan 0.000 0.492 104 Y N 0.532 121.026 120.300 0.324 0.000 2.358 104 Y HA 0.482 5.032 4.550 0.000 0.000 0.324 104 Y C -1.391 174.565 175.900 0.092 0.000 1.123 104 Y CA -0.660 57.570 58.100 0.217 0.000 1.067 104 Y CB 1.750 40.310 38.460 0.167 0.000 1.230 104 Y HN 0.706 nan 8.280 nan 0.000 0.429 105 L N 6.098 127.322 121.223 0.002 0.000 2.272 105 L HA 0.910 5.250 4.340 0.000 0.000 0.289 105 L C -0.254 176.602 176.870 -0.024 0.000 1.032 105 L CA 0.179 54.949 54.840 -0.115 0.000 0.810 105 L CB 0.899 42.892 42.059 -0.110 0.000 1.205 105 L HN 0.711 nan 8.230 nan 0.000 0.422 106 G N 3.067 111.943 108.800 0.128 0.000 2.730 106 G HA2 0.421 4.381 3.960 0.000 0.000 0.289 106 G HA3 0.421 4.381 3.960 0.000 0.000 0.289 106 G C -0.296 174.650 174.900 0.077 0.000 1.341 106 G CA -0.084 45.153 45.100 0.228 0.000 0.932 106 G HN 0.680 nan 8.290 nan 0.000 0.481 107 N N -1.551 117.193 118.700 0.072 0.000 1.952 107 N HA 0.059 4.799 4.740 0.000 0.000 0.231 107 N C -0.405 175.117 175.510 0.020 0.000 1.378 107 N CA -0.015 53.050 53.050 0.025 0.000 0.828 107 N CB 1.210 39.704 38.487 0.012 0.000 1.097 107 N HN 0.386 nan 8.380 nan 0.000 0.476 108 E N 0.722 120.944 120.200 0.036 0.000 2.249 108 E HA 0.321 4.671 4.350 0.000 0.000 0.263 108 E C 1.173 177.778 176.600 0.007 0.000 0.950 108 E CA -0.715 55.698 56.400 0.021 0.000 0.827 108 E CB 3.029 32.746 29.700 0.029 0.000 1.220 108 E HN -0.179 nan 8.360 nan 0.000 0.411 109 V N 1.093 121.005 119.914 -0.004 0.000 2.380 109 V HA -0.280 3.840 4.120 0.000 0.000 0.251 109 V C 2.093 178.175 176.094 -0.022 0.000 1.063 109 V CA 2.464 64.754 62.300 -0.017 0.000 1.055 109 V CB -0.867 30.946 31.823 -0.016 0.000 0.657 109 V HN 0.684 nan 8.190 nan 0.000 0.455 110 S N -0.793 114.903 115.700 -0.007 0.000 2.555 110 S HA -0.123 4.347 4.470 0.000 0.000 0.230 110 S C 1.332 175.922 174.600 -0.016 0.000 0.978 110 S CA 1.008 59.202 58.200 -0.010 0.000 0.934 110 S CB -0.320 62.885 63.200 0.008 0.000 0.766 110 S HN 0.616 nan 8.310 nan 0.000 0.533 111 D N 1.651 122.046 120.400 -0.008 0.000 2.333 111 D HA 0.079 4.719 4.640 0.000 0.000 0.208 111 D C 1.654 177.847 176.300 -0.179 0.000 0.984 111 D CA 0.403 54.376 54.000 -0.045 0.000 0.873 111 D CB -0.064 40.800 40.800 0.106 0.000 0.935 111 D HN 0.617 nan 8.370 nan 0.000 0.521 112 E N 1.155 121.283 120.200 -0.120 0.000 2.058 112 E HA -0.211 4.139 4.350 0.000 0.000 0.194 112 E C 1.931 178.424 176.600 -0.178 0.000 0.997 112 E CA 1.179 57.501 56.400 -0.131 0.000 0.801 112 E CB 0.050 29.697 29.700 -0.087 0.000 0.746 112 E HN 0.247 nan 8.360 nan 0.000 0.450 113 E N 0.939 121.034 120.200 -0.174 0.000 2.086 113 E HA -0.231 4.119 4.350 0.000 0.000 0.200 113 E C 2.098 178.526 176.600 -0.286 0.000 1.012 113 E CA 1.624 57.906 56.400 -0.198 0.000 0.812 113 E CB -1.196 28.412 29.700 -0.154 0.000 0.743 113 E HN 0.279 nan 8.360 nan 0.000 0.453 114 C N 0.670 119.752 119.300 -0.363 0.000 2.462 114 C HA 0.076 4.536 4.460 0.000 0.000 0.278 114 C C 2.924 177.631 174.990 -0.472 0.000 1.253 114 C CA 0.620 59.334 59.018 -0.506 0.000 1.713 114 C CB -1.188 25.981 27.740 -0.952 0.000 2.049 114 C HN 0.414 nan 8.230 nan 0.000 0.477 115 L N 1.740 122.688 121.223 -0.457 0.000 2.013 115 L HA -0.198 4.142 4.340 0.000 0.000 0.212 115 L C 2.793 179.575 176.870 -0.146 0.000 1.073 115 L CA 1.918 56.621 54.840 -0.228 0.000 0.753 115 L CB -0.800 41.172 42.059 -0.144 0.000 0.890 115 L HN 0.421 nan 8.230 nan 0.000 0.432 116 K N 1.088 121.384 120.400 -0.174 0.000 2.365 116 K HA -0.174 4.146 4.320 0.000 0.000 0.199 116 K C 2.013 178.502 176.600 -0.186 0.000 1.045 116 K CA 1.320 57.520 56.287 -0.145 0.000 0.962 116 K CB -0.031 32.388 32.500 -0.135 0.000 0.759 116 K HN 0.279 nan 8.250 nan 0.000 0.469 117 R N 1.188 121.516 120.500 -0.287 0.000 2.128 117 R HA 0.045 4.385 4.340 0.000 0.000 0.211 117 R C 0.877 176.978 176.300 -0.331 0.000 1.067 117 R CA 0.467 56.285 56.100 -0.471 0.000 1.010 117 R CB 0.061 29.852 30.300 -0.850 0.000 0.922 117 R HN 0.083 nan 8.270 nan 0.000 0.457 118 V N -0.897 118.960 119.914 -0.094 0.000 3.237 118 V HA 0.284 4.404 4.120 0.000 0.000 0.305 118 V C 1.439 177.649 176.094 0.193 0.000 1.096 118 V CA 0.150 62.591 62.300 0.235 0.000 1.130 118 V CB 0.875 32.894 31.823 0.327 0.000 1.048 118 V HN 0.296 nan 8.190 nan 0.000 0.484 119 G N 1.440 110.393 108.800 0.255 0.000 2.418 119 G HA2 -0.023 3.937 3.960 0.000 0.000 0.217 119 G HA3 -0.023 3.937 3.960 0.000 0.000 0.217 119 G C 0.279 175.282 174.900 0.172 0.000 1.158 119 G CA 1.098 46.309 45.100 0.185 0.000 0.771 119 G HN 0.726 nan 8.290 nan 0.000 0.545 120 L N 1.471 122.827 121.223 0.222 0.000 2.406 120 L HA 0.536 4.876 4.340 0.000 0.000 0.270 120 L C -0.324 176.758 176.870 0.354 0.000 0.982 120 L CA -0.627 54.377 54.840 0.274 0.000 0.843 120 L CB 2.136 44.359 42.059 0.274 0.000 1.225 120 L HN 0.096 nan 8.230 nan 0.000 0.412 121 S N 3.483 119.325 115.700 0.237 0.000 2.509 121 S HA 1.012 5.482 4.470 0.000 0.000 0.297 121 S C -0.349 174.234 174.600 -0.028 0.000 1.118 121 S CA -0.203 58.072 58.200 0.125 0.000 1.074 121 S CB 1.979 65.217 63.200 0.063 0.000 1.038 121 S HN 0.980 nan 8.310 nan 0.000 0.498 122 A N 1.399 124.049 122.820 -0.282 0.000 2.594 122 A HA 0.896 5.216 4.320 0.000 0.000 0.291 122 A C -0.556 176.861 177.584 -0.279 0.000 1.105 122 A CA -0.565 51.231 52.037 -0.401 0.000 0.694 122 A CB 1.352 19.744 19.000 -1.013 0.000 1.291 122 A HN 2.031 nan 8.150 nan 0.000 0.410 123 V N -2.318 117.470 119.914 -0.210 0.000 3.078 123 V HA 0.889 5.009 4.120 0.000 0.000 0.311 123 V C -3.182 172.831 176.094 -0.136 0.000 1.138 123 V CA -2.552 59.663 62.300 -0.141 0.000 1.007 123 V CB 1.750 33.519 31.823 -0.090 0.000 1.045 123 V HN 0.679 nan 8.190 nan 0.000 0.432 124 P HA 0.358 nan 4.420 nan 0.000 0.274 124 P C 0.769 178.025 177.300 -0.073 0.000 1.256 124 P CA 0.335 63.394 63.100 -0.067 0.000 0.795 124 P CB 0.915 32.592 31.700 -0.037 0.000 1.038 125 A N 1.515 124.297 122.820 -0.064 0.000 2.024 125 A HA -0.183 4.137 4.320 0.000 0.000 0.220 125 A C 1.179 178.736 177.584 -0.046 0.000 1.164 125 A CA 2.089 54.088 52.037 -0.063 0.000 0.643 125 A CB -1.288 17.683 19.000 -0.048 0.000 0.806 125 A HN 0.665 nan 8.150 nan 0.000 0.451 126 D N -0.667 119.713 120.400 -0.033 0.000 2.427 126 D HA 0.460 5.100 4.640 0.000 0.000 0.224 126 D C 0.439 176.728 176.300 -0.020 0.000 1.157 126 D CA 0.327 54.315 54.000 -0.021 0.000 0.828 126 D CB -0.623 40.172 40.800 -0.008 0.000 0.974 126 D HN 0.354 nan 8.370 nan 0.000 0.498 127 A N 0.483 123.286 122.820 -0.029 0.000 2.366 127 A HA 0.408 4.728 4.320 0.000 0.000 0.249 127 A C 1.057 178.628 177.584 -0.022 0.000 1.084 127 A CA -0.389 51.634 52.037 -0.024 0.000 0.794 127 A CB 0.175 19.155 19.000 -0.034 0.000 1.034 127 A HN 0.678 nan 8.150 nan 0.000 0.491 128 C N 0.980 120.271 119.300 -0.016 0.000 2.703 128 C HA 0.382 4.842 4.460 0.000 0.000 0.411 128 C C 2.018 176.995 174.990 -0.023 0.000 1.290 128 C CA 0.242 59.250 59.018 -0.016 0.000 2.054 128 C CB -0.146 27.587 27.740 -0.012 0.000 2.732 128 C HN 1.041 nan 8.230 nan 0.000 0.650 129 S N 2.318 118.004 115.700 -0.023 0.000 2.380 129 S HA -0.105 4.365 4.470 0.000 0.000 0.229 129 S C 2.005 176.587 174.600 -0.029 0.000 1.043 129 S CA 2.340 60.525 58.200 -0.026 0.000 1.038 129 S CB -0.980 62.206 63.200 -0.023 0.000 0.872 129 S HN 1.180 nan 8.310 nan 0.000 0.456 130 G N 0.259 109.043 108.800 -0.027 0.000 2.408 130 G HA2 0.044 4.004 3.960 0.000 0.000 0.217 130 G HA3 0.044 4.004 3.960 0.000 0.000 0.217 130 G C 1.644 176.523 174.900 -0.036 0.000 1.150 130 G CA 0.869 45.951 45.100 -0.030 0.000 0.776 130 G HN 0.694 nan 8.290 nan 0.000 0.542 131 A N 0.297 123.098 122.820 -0.032 0.000 1.929 131 A HA 0.001 4.321 4.320 0.000 0.000 0.216 131 A C 2.309 179.867 177.584 -0.042 0.000 1.176 131 A CA 1.673 53.689 52.037 -0.034 0.000 0.628 131 A CB -0.340 18.648 19.000 -0.020 0.000 0.816 131 A HN 0.430 nan 8.150 nan 0.000 0.444 132 Q N -0.630 119.143 119.800 -0.045 0.000 2.084 132 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 132 Q C 1.923 177.894 176.000 -0.049 0.000 0.978 132 Q CA 1.632 57.403 55.803 -0.054 0.000 0.844 132 Q CB -0.185 28.521 28.738 -0.054 0.000 0.898 132 Q HN 0.371 nan 8.270 nan 0.000 0.426 133 K N 0.459 120.834 120.400 -0.042 0.000 2.211 133 K HA -0.036 4.284 4.320 0.000 0.000 0.203 133 K C 1.563 178.140 176.600 -0.038 0.000 1.050 133 K CA 1.042 57.307 56.287 -0.037 0.000 0.945 133 K CB -0.202 32.278 32.500 -0.034 0.000 0.732 133 K HN 0.214 nan 8.250 nan 0.000 0.451 134 A N 0.121 122.915 122.820 -0.044 0.000 2.169 134 A HA 0.100 4.420 4.320 0.000 0.000 0.212 134 A C 0.735 178.295 177.584 -0.041 0.000 1.153 134 A CA 0.491 52.498 52.037 -0.050 0.000 0.756 134 A CB -0.220 18.741 19.000 -0.065 0.000 0.813 134 A HN 0.073 nan 8.150 nan 0.000 0.471 135 V N -4.987 114.906 119.914 -0.035 0.000 2.994 135 V HA 0.859 4.979 4.120 0.000 0.000 0.318 135 V C 0.771 176.862 176.094 -0.005 0.000 1.085 135 V CA 0.028 62.316 62.300 -0.020 0.000 0.998 135 V CB 1.427 33.227 31.823 -0.038 0.000 1.063 135 V HN 0.182 nan 8.190 nan 0.000 0.447 136 G N 0.138 108.959 108.800 0.034 0.000 3.159 136 G HA2 0.201 4.161 3.960 0.000 0.000 0.232 136 G HA3 0.201 4.161 3.960 0.000 0.000 0.232 136 G C -0.269 174.695 174.900 0.106 0.000 1.116 136 G CA 0.154 45.291 45.100 0.062 0.000 0.767 136 G HN 0.829 nan 8.290 nan 0.000 0.547 137 Y N 0.859 121.112 120.300 -0.080 0.000 2.327 137 Y HA 0.612 5.162 4.550 0.000 0.000 0.325 137 Y C -0.947 174.854 175.900 -0.165 0.000 0.999 137 Y CA -1.216 56.794 58.100 -0.149 0.000 1.195 137 Y CB 1.235 39.541 38.460 -0.256 0.000 1.132 137 Y HN -0.117 nan 8.280 nan 0.000 0.455 138 I N 6.352 126.541 120.570 -0.636 0.000 2.328 138 I HA 0.243 4.413 4.170 0.000 0.000 0.287 138 I C -0.278 175.410 176.117 -0.715 0.000 1.012 138 I CA -0.588 60.411 61.300 -0.501 0.000 1.195 138 I CB 0.647 38.480 38.000 -0.278 0.000 1.350 138 I HN 0.616 nan 8.210 nan 0.000 0.464 139 C N 6.371 125.366 119.300 -0.508 0.000 2.611 139 C HA 0.014 4.474 4.460 0.000 0.000 0.416 139 C C 2.092 176.974 174.990 -0.182 0.000 1.366 139 C CA -0.589 58.259 59.018 -0.283 0.000 1.761 139 C CB -0.066 27.638 27.740 -0.059 0.000 2.619 139 C HN 0.744 nan 8.230 nan 0.000 0.606 140 K N 1.054 121.389 120.400 -0.109 0.000 2.148 140 K HA -0.059 4.261 4.320 0.000 0.000 0.204 140 K C 0.742 177.328 176.600 -0.024 0.000 1.050 140 K CA 0.829 57.084 56.287 -0.054 0.000 0.942 140 K CB -0.239 32.252 32.500 -0.015 0.000 0.724 140 K HN 0.737 nan 8.250 nan 0.000 0.446 141 C N 1.678 120.977 119.300 -0.001 0.000 2.539 141 C HA 0.292 4.752 4.460 0.000 0.000 0.392 141 C C 1.100 176.088 174.990 -0.004 0.000 1.269 141 C CA -0.650 58.374 59.018 0.011 0.000 2.250 141 C CB 0.916 28.680 27.740 0.039 0.000 2.584 141 C HN 0.293 nan 8.230 nan 0.000 0.589 142 S N 0.639 116.338 115.700 -0.002 0.000 2.707 142 S HA 0.596 5.066 4.470 0.000 0.000 0.276 142 S C 0.459 175.054 174.600 -0.008 0.000 1.179 142 S CA -0.416 57.778 58.200 -0.011 0.000 0.992 142 S CB 0.951 64.145 63.200 -0.010 0.000 1.030 142 S HN 1.067 nan 8.310 nan 0.000 0.554 143 G N -0.517 108.273 108.800 -0.018 0.000 2.380 143 G HA2 0.415 4.375 3.960 0.000 0.000 0.242 143 G HA3 0.415 4.375 3.960 0.000 0.000 0.242 143 G C 1.089 175.974 174.900 -0.024 0.000 1.298 143 G CA 0.059 45.149 45.100 -0.017 0.000 0.878 143 G HN 1.438 nan 8.290 nan 0.000 0.542 144 G N 1.708 110.508 108.800 0.000 0.000 2.168 144 G HA2 -0.315 3.645 3.960 0.000 0.000 0.263 144 G HA3 -0.315 3.645 3.960 0.000 0.000 0.263 144 G C 0.843 175.751 174.900 0.013 0.000 0.977 144 G CA 0.764 45.870 45.100 0.010 0.000 0.659 144 G HN 0.924 nan 8.290 nan 0.000 0.533 145 R N -1.070 119.439 120.500 0.015 0.000 2.637 145 R HA 0.497 4.837 4.340 0.000 0.000 0.446 145 R C 1.351 177.672 176.300 0.034 0.000 1.024 145 R CA 0.432 56.544 56.100 0.019 0.000 1.080 145 R CB 0.728 31.032 30.300 0.006 0.000 1.421 145 R HN 1.157 nan 8.270 nan 0.000 0.593 146 G N -0.039 108.791 108.800 0.049 0.000 2.205 146 G HA2 -0.258 3.702 3.960 0.000 0.000 0.180 146 G HA3 -0.258 3.702 3.960 0.000 0.000 0.180 146 G C 0.854 175.801 174.900 0.078 0.000 1.004 146 G CA -0.002 45.136 45.100 0.063 0.000 0.670 146 G HN 0.348 nan 8.290 nan 0.000 0.496 147 A N 0.296 123.157 122.820 0.069 0.000 1.897 147 A HA 0.353 4.673 4.320 0.000 0.000 0.215 147 A C 2.296 179.962 177.584 0.137 0.000 1.181 147 A CA 1.702 53.790 52.037 0.085 0.000 0.620 147 A CB -0.313 18.709 19.000 0.037 0.000 0.821 147 A HN 0.634 nan 8.150 nan 0.000 0.443 148 I N -1.027 119.612 120.570 0.114 0.000 2.179 148 I HA -0.252 3.918 4.170 0.000 0.000 0.242 148 I C 2.729 178.914 176.117 0.114 0.000 1.088 148 I CA 1.725 63.103 61.300 0.129 0.000 1.357 148 I CB -0.221 37.824 38.000 0.076 0.000 1.051 148 I HN 0.290 nan 8.210 nan 0.000 0.409 149 R N 1.293 121.849 120.500 0.094 0.000 2.073 149 R HA -0.218 4.122 4.340 0.000 0.000 0.234 149 R C 2.134 178.491 176.300 0.095 0.000 1.134 149 R CA 1.871 58.020 56.100 0.082 0.000 0.952 149 R CB -0.606 29.745 30.300 0.085 0.000 0.850 149 R HN 0.361 nan 8.270 nan 0.000 0.433 150 E N -1.161 119.121 120.200 0.136 0.000 2.058 150 E HA -0.228 4.122 4.350 0.000 0.000 0.194 150 E C 1.685 178.424 176.600 0.232 0.000 0.997 150 E CA 1.474 57.985 56.400 0.184 0.000 0.801 150 E CB -0.284 29.538 29.700 0.204 0.000 0.746 150 E HN 0.346 nan 8.360 nan 0.000 0.450 151 F N 1.125 121.108 119.950 0.055 0.000 2.146 151 F HA -0.067 4.460 4.527 0.000 0.000 0.298 151 F C 2.100 177.827 175.800 -0.122 0.000 1.096 151 F CA 1.278 59.268 58.000 -0.017 0.000 1.275 151 F CB -0.863 38.147 39.000 0.017 0.000 1.008 151 F HN 0.066 nan 8.300 nan 0.000 0.480 152 A N 0.232 122.910 122.820 -0.238 0.000 1.892 152 A HA -0.270 4.050 4.320 0.000 0.000 0.218 152 A C 2.124 179.293 177.584 -0.692 0.000 1.188 152 A CA 2.145 53.837 52.037 -0.575 0.000 0.631 152 A CB -1.020 17.761 19.000 -0.364 0.000 0.822 152 A HN 0.550 nan 8.150 nan 0.000 0.447 153 E N -1.888 118.178 120.200 -0.223 0.000 2.204 153 E HA -0.198 4.152 4.350 0.000 0.000 0.194 153 E C 1.871 178.431 176.600 -0.067 0.000 0.989 153 E CA 1.161 57.552 56.400 -0.016 0.000 0.824 153 E CB -0.230 29.528 29.700 0.097 0.000 0.756 153 E HN 0.877 nan 8.360 nan 0.000 0.477 154 H N 0.333 119.256 119.070 -0.245 0.000 2.395 154 H HA -0.003 4.553 4.556 0.000 0.000 0.299 154 H C 1.813 176.931 175.328 -0.350 0.000 1.070 154 H CA 1.331 57.193 56.048 -0.309 0.000 1.356 154 H CB 0.118 29.579 29.762 -0.502 0.000 1.401 154 H HN 0.064 nan 8.280 nan 0.000 0.524 155 I N -0.595 119.679 120.570 -0.495 0.000 2.202 155 I HA -0.235 3.935 4.170 0.000 0.000 0.242 155 I C 1.486 177.419 176.117 -0.307 0.000 1.091 155 I CA 0.733 61.725 61.300 -0.515 0.000 1.368 155 I CB -0.253 37.316 38.000 -0.718 0.000 1.058 155 I HN 0.194 nan 8.210 nan 0.000 0.410 156 F N 0.727 120.567 119.950 -0.183 0.000 2.202 156 F HA -0.185 4.342 4.527 0.000 0.000 0.301 156 F C 2.273 177.993 175.800 -0.134 0.000 1.082 156 F CA 1.139 59.060 58.000 -0.131 0.000 1.313 156 F CB -1.179 37.764 39.000 -0.096 0.000 1.024 156 F HN -0.001 nan 8.300 nan 0.000 0.495 157 L N -1.067 120.147 121.223 -0.015 0.000 2.083 157 L HA -0.221 4.119 4.340 0.000 0.000 0.209 157 L C 2.342 179.142 176.870 -0.118 0.000 1.083 157 L CA 0.766 55.554 54.840 -0.088 0.000 0.752 157 L CB -0.584 41.373 42.059 -0.169 0.000 0.899 157 L HN 0.118 nan 8.230 nan 0.000 0.433 158 L N -0.305 120.814 121.223 -0.173 0.000 2.056 158 L HA -0.206 4.134 4.340 0.000 0.000 0.207 158 L C 2.365 179.201 176.870 -0.056 0.000 1.078 158 L CA 1.685 56.450 54.840 -0.126 0.000 0.749 158 L CB -0.467 41.507 42.059 -0.142 0.000 0.901 158 L HN 0.287 nan 8.230 nan 0.000 0.433 159 I N -3.200 117.355 120.570 -0.025 0.000 2.315 159 I HA -0.154 4.016 4.170 0.000 0.000 0.248 159 I C 2.245 178.362 176.117 -0.001 0.000 1.117 159 I CA 1.317 62.620 61.300 0.005 0.000 1.404 159 I CB -0.453 37.577 38.000 0.049 0.000 1.071 159 I HN 0.151 nan 8.210 nan 0.000 0.419 160 E N 1.804 122.003 120.200 -0.002 0.000 2.070 160 E HA -0.299 4.052 4.350 0.000 0.000 0.197 160 E C 2.108 178.697 176.600 -0.017 0.000 1.004 160 E CA 1.722 58.115 56.400 -0.012 0.000 0.805 160 E CB -0.297 29.395 29.700 -0.012 0.000 0.744 160 E HN 0.629 nan 8.360 nan 0.000 0.451 161 K N 0.728 121.114 120.400 -0.024 0.000 2.063 161 K HA -0.122 4.198 4.320 0.000 0.000 0.208 161 K C 2.099 178.691 176.600 -0.014 0.000 1.048 161 K CA 1.239 57.514 56.287 -0.021 0.000 0.928 161 K CB 0.096 32.578 32.500 -0.029 0.000 0.713 161 K HN -0.062 nan 8.250 nan 0.000 0.442 162 V N 1.827 121.733 119.914 -0.013 0.000 2.453 162 V HA -0.186 3.934 4.120 0.000 0.000 0.247 162 V C 1.795 177.885 176.094 -0.008 0.000 1.048 162 V CA 1.654 63.950 62.300 -0.008 0.000 1.049 162 V CB -0.580 31.239 31.823 -0.005 0.000 0.672 162 V HN 0.376 nan 8.190 nan 0.000 0.457 163 N N 0.974 119.668 118.700 -0.010 0.000 2.216 163 N HA -0.075 4.665 4.740 0.000 0.000 0.183 163 N C 1.415 176.918 175.510 -0.012 0.000 1.017 163 N CA 1.076 54.119 53.050 -0.012 0.000 0.861 163 N CB -0.369 38.109 38.487 -0.016 0.000 0.986 163 N HN 0.457 nan 8.380 nan 0.000 0.428 164 N N -0.077 118.616 118.700 -0.011 0.000 2.336 164 N HA 0.018 4.758 4.740 0.000 0.000 0.189 164 N C 0.539 176.045 175.510 -0.007 0.000 1.113 164 N CA 0.006 53.050 53.050 -0.010 0.000 0.858 164 N CB 0.137 38.618 38.487 -0.011 0.000 0.970 164 N HN 0.043 nan 8.380 nan 0.000 0.471 165 S N 0.000 115.696 115.700 -0.006 0.000 2.498 165 S HA 0.000 4.470 4.470 0.000 0.000 0.327 165 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 165 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517