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 3hen_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKVGTRVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.878 174.900 -0.036 0.000 0.946 1 G CA 0.000 45.116 45.100 0.026 0.000 0.502 2 L N 1.262 122.405 121.223 -0.134 0.000 2.418 2 L HA 0.553 4.898 4.340 0.008 0.000 0.265 2 L C 1.577 178.358 176.870 -0.150 0.000 1.143 2 L CA -0.176 54.448 54.840 -0.360 0.000 0.809 2 L CB 1.322 42.736 42.059 -1.075 0.000 1.124 2 L HN 0.821 nan 8.230 nan 0.000 0.456 3 S N -0.254 115.372 115.700 -0.122 0.000 2.608 3 S HA 0.096 4.570 4.470 0.008 0.000 0.261 3 S C 0.609 175.269 174.600 0.101 0.000 1.314 3 S CA -0.509 57.696 58.200 0.009 0.000 0.992 3 S CB 0.500 63.695 63.200 -0.008 0.000 0.935 3 S HN 0.591 nan 8.310 nan 0.000 0.564 4 D N 1.555 122.050 120.400 0.160 0.000 2.144 4 D HA -0.001 4.644 4.640 0.008 0.000 0.199 4 D C 2.068 178.466 176.300 0.163 0.000 0.984 4 D CA 1.722 55.847 54.000 0.209 0.000 0.834 4 D CB -1.046 39.834 40.800 0.135 0.000 0.955 4 D HN 0.764 nan 8.370 nan 0.000 0.465 5 G N 0.458 109.309 108.800 0.085 0.000 2.421 5 G HA2 -0.205 3.760 3.960 0.008 0.000 0.217 5 G HA3 -0.205 3.760 3.960 0.008 0.000 0.217 5 G C 1.531 176.455 174.900 0.041 0.000 1.143 5 G CA 0.293 45.429 45.100 0.060 0.000 0.784 5 G HN 0.264 nan 8.290 nan 0.000 0.541 6 E N -0.197 119.992 120.200 -0.019 0.000 2.047 6 E HA -0.135 4.220 4.350 0.008 0.000 0.191 6 E C 2.174 178.734 176.600 -0.067 0.000 0.987 6 E CA 0.848 57.183 56.400 -0.108 0.000 0.799 6 E CB -0.217 29.330 29.700 -0.256 0.000 0.752 6 E HN 0.690 nan 8.360 nan 0.000 0.449 7 W N 1.145 122.466 121.300 0.036 0.000 2.342 7 W HA -0.231 4.434 4.660 0.008 0.000 0.297 7 W C 2.644 179.190 176.519 0.045 0.000 1.213 7 W CA 0.605 57.973 57.345 0.038 0.000 1.251 7 W CB -0.122 29.357 29.460 0.031 0.000 1.136 7 W HN 0.148 nan 8.180 nan 0.000 0.526 8 Q N 0.765 120.719 119.800 0.257 0.000 2.050 8 Q HA -0.235 4.110 4.340 0.008 0.000 0.202 8 Q C 2.010 178.102 176.000 0.153 0.000 0.980 8 Q CA 2.072 57.978 55.803 0.172 0.000 0.840 8 Q CB -0.653 28.157 28.738 0.120 0.000 0.898 8 Q HN 0.381 nan 8.270 nan 0.000 0.424 9 Q N -1.077 118.801 119.800 0.130 0.000 2.096 9 Q HA -0.132 4.213 4.340 0.008 0.000 0.204 9 Q C 2.105 178.223 176.000 0.197 0.000 0.982 9 Q CA 1.711 57.594 55.803 0.134 0.000 0.850 9 Q CB -0.111 28.679 28.738 0.086 0.000 0.901 9 Q HN 0.239 nan 8.270 nan 0.000 0.422 10 V N 0.973 121.012 119.914 0.209 0.000 2.295 10 V HA -0.265 3.860 4.120 0.008 0.000 0.246 10 V C 2.114 178.380 176.094 0.287 0.000 1.049 10 V CA 1.683 64.142 62.300 0.266 0.000 1.024 10 V CB -0.472 31.513 31.823 0.271 0.000 0.648 10 V HN 0.362 nan 8.190 nan 0.000 0.447 11 L N 0.044 121.421 121.223 0.257 0.000 2.156 11 L HA -0.105 4.240 4.340 0.008 0.000 0.208 11 L C 2.382 179.367 176.870 0.192 0.000 1.095 11 L CA 1.579 56.554 54.840 0.225 0.000 0.770 11 L CB -0.743 41.413 42.059 0.162 0.000 0.914 11 L HN 0.439 nan 8.230 nan 0.000 0.439 12 N N 0.415 119.209 118.700 0.157 0.000 2.039 12 N HA -0.210 4.535 4.740 0.008 0.000 0.193 12 N C 1.821 177.383 175.510 0.088 0.000 1.044 12 N CA 1.618 54.733 53.050 0.109 0.000 0.847 12 N CB -0.333 38.216 38.487 0.104 0.000 1.030 12 N HN 0.044 nan 8.380 nan 0.000 0.422 13 V N 0.229 120.224 119.914 0.136 0.000 2.490 13 V HA -0.157 3.968 4.120 0.008 0.000 0.250 13 V C 1.860 177.925 176.094 -0.050 0.000 1.061 13 V CA 1.481 63.808 62.300 0.046 0.000 1.064 13 V CB -0.701 31.186 31.823 0.107 0.000 0.670 13 V HN 0.522 nan 8.190 nan 0.000 0.461 14 W N 0.797 122.053 121.300 -0.074 0.000 2.342 14 W HA -0.141 4.524 4.660 0.007 0.000 0.297 14 W C 2.107 178.536 176.519 -0.150 0.000 1.213 14 W CA 1.524 58.803 57.345 -0.111 0.000 1.251 14 W CB -0.627 28.803 29.460 -0.051 0.000 1.136 14 W HN 0.437 nan 8.180 nan 0.000 0.526 15 G N 0.966 109.745 108.800 -0.034 0.000 2.503 15 G HA2 -0.315 3.650 3.960 0.008 0.000 0.221 15 G HA3 -0.315 3.650 3.960 0.008 0.000 0.221 15 G C 1.558 176.299 174.900 -0.266 0.000 1.131 15 G CA 0.965 45.998 45.100 -0.110 0.000 0.756 15 G HN 0.100 nan 8.290 nan 0.000 0.572 16 K N 0.272 120.435 120.400 -0.395 0.000 2.211 16 K HA 0.045 4.370 4.320 0.008 0.000 0.203 16 K C 2.570 178.752 176.600 -0.696 0.000 1.050 16 K CA 0.519 56.452 56.287 -0.589 0.000 0.945 16 K CB -0.608 31.286 32.500 -1.009 0.000 0.732 16 K HN 0.332 nan 8.250 nan 0.000 0.451 17 V N 2.246 121.616 119.914 -0.906 0.000 2.427 17 V HA -0.188 3.936 4.120 0.008 0.000 0.248 17 V C 2.179 177.813 176.094 -0.765 0.000 1.051 17 V CA 1.588 63.131 62.300 -1.261 0.000 1.048 17 V CB -0.373 30.426 31.823 -1.707 0.000 0.666 17 V HN 0.310 nan 8.190 nan 0.000 0.456 18 E N 0.858 120.756 120.200 -0.504 0.000 2.153 18 E HA -0.167 4.188 4.350 0.008 0.000 0.194 18 E C 2.286 178.793 176.600 -0.154 0.000 0.988 18 E CA 1.374 57.626 56.400 -0.247 0.000 0.811 18 E CB -0.388 29.233 29.700 -0.132 0.000 0.746 18 E HN 0.593 nan 8.360 nan 0.000 0.466 19 A N 1.292 124.022 122.820 -0.150 0.000 2.178 19 A HA -0.135 4.190 4.320 0.008 0.000 0.218 19 A C 0.696 178.268 177.584 -0.019 0.000 1.157 19 A CA 1.212 53.208 52.037 -0.067 0.000 0.689 19 A CB 0.060 19.030 19.000 -0.050 0.000 0.787 19 A HN 0.091 nan 8.150 nan 0.000 0.465 20 D N -1.191 119.201 120.400 -0.013 0.000 3.036 20 D HA 0.172 4.817 4.640 0.008 0.000 0.244 20 D C 0.660 177.025 176.300 0.109 0.000 1.337 20 D CA -0.463 53.582 54.000 0.074 0.000 0.829 20 D CB -0.368 40.514 40.800 0.137 0.000 1.478 20 D HN 0.000 nan 8.370 nan 0.000 0.570 21 I N 0.856 121.421 120.570 -0.008 0.000 2.179 21 I HA -0.164 4.011 4.170 0.008 0.000 0.242 21 I C 2.429 178.567 176.117 0.035 0.000 1.088 21 I CA 1.311 62.591 61.300 -0.033 0.000 1.357 21 I CB -1.176 36.807 38.000 -0.028 0.000 1.051 21 I HN 0.358 nan 8.210 nan 0.000 0.409 22 A N 1.257 124.095 122.820 0.030 0.000 1.908 22 A HA -0.128 4.197 4.320 0.008 0.000 0.218 22 A C 2.505 180.095 177.584 0.010 0.000 1.181 22 A CA 2.038 54.086 52.037 0.019 0.000 0.627 22 A CB -1.353 17.650 19.000 0.006 0.000 0.818 22 A HN 0.453 nan 8.150 nan 0.000 0.445 23 G N -1.263 107.547 108.800 0.016 0.000 2.402 23 G HA2 -0.198 3.767 3.960 0.008 0.000 0.216 23 G HA3 -0.198 3.767 3.960 0.008 0.000 0.216 23 G C 1.344 176.189 174.900 -0.091 0.000 1.162 23 G CA 1.239 46.311 45.100 -0.047 0.000 0.777 23 G HN 0.687 nan 8.290 nan 0.000 0.539 24 H N 0.289 119.307 119.070 -0.086 0.000 2.352 24 H HA -0.001 4.560 4.556 0.008 0.000 0.299 24 H C 2.819 178.096 175.328 -0.084 0.000 1.097 24 H CA 1.392 57.379 56.048 -0.101 0.000 1.311 24 H CB -0.427 29.243 29.762 -0.154 0.000 1.377 24 H HN 0.361 nan 8.280 nan 0.000 0.504 25 G N 0.099 108.934 108.800 0.057 0.000 2.418 25 G HA2 -0.268 3.697 3.960 0.008 0.000 0.217 25 G HA3 -0.268 3.697 3.960 0.008 0.000 0.217 25 G C 1.461 176.338 174.900 -0.039 0.000 1.158 25 G CA 0.745 45.855 45.100 0.017 0.000 0.771 25 G HN 0.416 nan 8.290 nan 0.000 0.545 26 Q N -0.020 119.747 119.800 -0.056 0.000 2.046 26 Q HA -0.055 4.290 4.340 0.008 0.000 0.200 26 Q C 2.515 178.453 176.000 -0.102 0.000 0.975 26 Q CA 1.254 57.001 55.803 -0.092 0.000 0.836 26 Q CB -0.141 28.544 28.738 -0.088 0.000 0.896 26 Q HN 0.580 nan 8.270 nan 0.000 0.428 27 E N 0.128 120.271 120.200 -0.094 0.000 2.085 27 E HA -0.186 4.169 4.350 0.008 0.000 0.194 27 E C 2.125 178.680 176.600 -0.074 0.000 0.994 27 E CA 1.425 57.771 56.400 -0.090 0.000 0.801 27 E CB -0.042 29.589 29.700 -0.115 0.000 0.743 27 E HN 0.115 nan 8.360 nan 0.000 0.453 28 V N 1.522 121.400 119.914 -0.060 0.000 2.287 28 V HA -0.281 3.843 4.120 0.008 0.000 0.248 28 V C 2.347 178.343 176.094 -0.163 0.000 1.053 28 V CA 1.604 63.872 62.300 -0.053 0.000 1.027 28 V CB -0.465 31.357 31.823 -0.003 0.000 0.646 28 V HN 0.285 nan 8.190 nan 0.000 0.447 29 L N -0.859 120.211 121.223 -0.255 0.000 2.046 29 L HA -0.173 4.172 4.340 0.008 0.000 0.208 29 L C 2.378 178.840 176.870 -0.681 0.000 1.077 29 L CA 1.656 56.144 54.840 -0.587 0.000 0.747 29 L CB -0.453 41.303 42.059 -0.505 0.000 0.896 29 L HN 0.284 nan 8.230 nan 0.000 0.432 30 I N -0.466 119.929 120.570 -0.292 0.000 2.226 30 I HA -0.309 3.866 4.170 0.008 0.000 0.245 30 I C 2.794 178.846 176.117 -0.108 0.000 1.100 30 I CA 0.984 62.210 61.300 -0.123 0.000 1.374 30 I CB -0.253 37.709 38.000 -0.064 0.000 1.057 30 I HN 0.231 nan 8.210 nan 0.000 0.413 31 R N 1.356 121.788 120.500 -0.113 0.000 2.083 31 R HA -0.211 4.134 4.340 0.008 0.000 0.237 31 R C 2.170 178.419 176.300 -0.084 0.000 1.137 31 R CA 1.689 57.741 56.100 -0.079 0.000 0.951 31 R CB -0.888 29.397 30.300 -0.026 0.000 0.851 31 R HN 0.238 nan 8.270 nan 0.000 0.434 32 L N -0.239 120.899 121.223 -0.141 0.000 1.989 32 L HA -0.118 4.227 4.340 0.008 0.000 0.211 32 L C 1.900 178.795 176.870 0.042 0.000 1.071 32 L CA 1.887 56.682 54.840 -0.075 0.000 0.749 32 L CB -0.737 41.190 42.059 -0.220 0.000 0.890 32 L HN 0.179 nan 8.230 nan 0.000 0.431 33 F N -0.228 119.740 119.950 0.029 0.000 2.234 33 F HA -0.101 4.431 4.527 0.007 0.000 0.299 33 F C 2.698 178.479 175.800 -0.032 0.000 1.087 33 F CA 1.333 59.339 58.000 0.010 0.000 1.340 33 F CB -1.997 37.002 39.000 -0.001 0.000 1.031 33 F HN 0.335 nan 8.300 nan 0.000 0.500 34 T N -2.714 111.907 114.554 0.112 0.000 2.851 34 T HA 0.036 4.390 4.350 0.008 0.000 0.262 34 T C 2.383 177.024 174.700 -0.098 0.000 1.043 34 T CA 1.119 63.222 62.100 0.004 0.000 1.140 34 T CB -1.064 67.794 68.868 -0.017 0.000 0.872 34 T HN 0.235 nan 8.240 nan 0.000 0.446 35 G N 0.583 109.283 108.800 -0.166 0.000 2.403 35 G HA2 -0.035 3.930 3.960 0.008 0.000 0.216 35 G HA3 -0.035 3.930 3.960 0.008 0.000 0.216 35 G C 0.691 175.142 174.900 -0.749 0.000 1.154 35 G CA 0.250 45.093 45.100 -0.428 0.000 0.784 35 G HN 0.690 nan 8.290 nan 0.000 0.538 36 H N -0.370 118.603 119.070 -0.162 0.000 2.488 36 H HA 0.205 4.766 4.556 0.009 0.000 0.237 36 H C -2.000 173.299 175.328 -0.049 0.000 1.395 36 H CA -1.309 54.608 56.048 -0.218 0.000 1.491 36 H CB 1.872 31.344 29.762 -0.483 0.000 1.567 36 H HN 0.106 nan 8.280 nan 0.000 0.508 37 P HA -0.231 nan 4.420 nan 0.000 0.217 37 P C 1.807 179.148 177.300 0.069 0.000 1.148 37 P CA 1.284 64.421 63.100 0.062 0.000 0.828 37 P CB 0.409 32.121 31.700 0.020 0.000 0.783 38 E N -0.168 120.076 120.200 0.074 0.000 2.204 38 E HA -0.190 4.165 4.350 0.008 0.000 0.195 38 E C 1.509 178.141 176.600 0.052 0.000 0.990 38 E CA 2.077 58.531 56.400 0.090 0.000 0.821 38 E CB -1.706 28.091 29.700 0.163 0.000 0.750 38 E HN 0.339 nan 8.360 nan 0.000 0.477 39 T N -0.331 114.211 114.554 -0.020 0.000 2.867 39 T HA -0.113 4.242 4.350 0.008 0.000 0.268 39 T C 1.980 176.867 174.700 0.311 0.000 1.057 39 T CA 1.003 63.107 62.100 0.007 0.000 1.136 39 T CB -0.382 68.549 68.868 0.105 0.000 0.874 39 T HN 0.150 nan 8.240 nan 0.000 0.466 40 L N 1.517 122.825 121.223 0.142 0.000 2.201 40 L HA 0.109 4.454 4.340 0.008 0.000 0.212 40 L C 2.316 179.180 176.870 -0.010 0.000 1.105 40 L CA 1.585 56.291 54.840 -0.222 0.000 0.775 40 L CB -0.721 41.001 42.059 -0.562 0.000 0.913 40 L HN 0.293 nan 8.230 nan 0.000 0.440 41 E N -0.671 119.554 120.200 0.040 0.000 2.267 41 E HA -0.193 4.162 4.350 0.008 0.000 0.197 41 E C 1.605 178.220 176.600 0.026 0.000 0.998 41 E CA 0.647 57.070 56.400 0.038 0.000 0.830 41 E CB -0.020 29.721 29.700 0.069 0.000 0.751 41 E HN 0.360 nan 8.360 nan 0.000 0.491 42 K N 0.057 120.481 120.400 0.040 0.000 2.366 42 K HA 0.002 4.327 4.320 0.008 0.000 0.198 42 K C -0.027 176.346 176.600 -0.379 0.000 1.044 42 K CA 0.447 56.655 56.287 -0.132 0.000 0.973 42 K CB 0.108 32.525 32.500 -0.140 0.000 0.767 42 K HN 0.097 nan 8.250 nan 0.000 0.475 43 F N 1.899 121.715 119.950 -0.225 0.000 2.329 43 F HA 0.127 4.657 4.527 0.005 0.000 0.362 43 F C 1.020 176.548 175.800 -0.454 0.000 1.113 43 F CA -0.651 57.066 58.000 -0.472 0.000 1.212 43 F CB 0.776 39.191 39.000 -0.975 0.000 1.509 43 F HN -0.141 nan 8.300 nan 0.000 0.546 44 D N 1.431 121.732 120.400 -0.164 0.000 2.182 44 D HA -0.174 4.471 4.640 0.008 0.000 0.201 44 D C 1.951 178.225 176.300 -0.044 0.000 0.986 44 D CA 1.342 55.294 54.000 -0.079 0.000 0.847 44 D CB 0.145 40.915 40.800 -0.050 0.000 0.942 44 D HN 0.461 nan 8.370 nan 0.000 0.467 45 K N -0.381 119.971 120.400 -0.080 0.000 2.209 45 K HA -0.109 4.216 4.320 0.008 0.000 0.204 45 K C 0.875 177.640 176.600 0.275 0.000 1.048 45 K CA 0.851 57.191 56.287 0.089 0.000 0.940 45 K CB 0.042 32.673 32.500 0.218 0.000 0.729 45 K HN 0.332 nan 8.250 nan 0.000 0.451 46 F N -1.246 118.819 119.950 0.191 0.000 2.875 46 F HA 0.278 4.809 4.527 0.005 0.000 0.334 46 F C 0.704 176.434 175.800 -0.117 0.000 1.228 46 F CA -0.996 57.032 58.000 0.046 0.000 1.094 46 F CB -0.341 38.624 39.000 -0.057 0.000 1.239 46 F HN -0.238 nan 8.300 nan 0.000 0.509 47 K N 0.801 121.197 120.400 -0.007 0.000 2.442 47 K HA -0.180 4.145 4.320 0.008 0.000 0.198 47 K C 1.488 178.097 176.600 0.015 0.000 1.042 47 K CA 1.771 58.033 56.287 -0.042 0.000 0.958 47 K CB -0.825 31.660 32.500 -0.025 0.000 0.766 47 K HN 0.618 nan 8.250 nan 0.000 0.474 48 H N 1.075 120.152 119.070 0.012 0.000 2.502 48 H HA 0.118 4.679 4.556 0.007 0.000 0.283 48 H C 0.639 175.979 175.328 0.020 0.000 1.015 48 H CA -0.151 55.907 56.048 0.017 0.000 1.298 48 H CB -0.558 29.219 29.762 0.026 0.000 1.411 48 H HN 0.093 nan 8.280 nan 0.000 0.556 49 L N 1.473 122.423 121.223 -0.456 0.000 2.485 49 L HA 0.036 4.381 4.340 0.008 0.000 0.275 49 L C 1.224 178.019 176.870 -0.126 0.000 1.207 49 L CA 0.364 55.035 54.840 -0.282 0.000 0.855 49 L CB 0.730 42.630 42.059 -0.265 0.000 1.114 49 L HN 0.166 nan 8.230 nan 0.000 0.485 50 K N 0.044 120.398 120.400 -0.076 0.000 2.462 50 K HA 0.109 4.434 4.320 0.008 0.000 0.201 50 K C 0.391 176.974 176.600 -0.027 0.000 1.268 50 K CA 0.278 56.542 56.287 -0.039 0.000 0.933 50 K CB 0.974 33.463 32.500 -0.018 0.000 1.162 50 K HN 0.833 nan 8.250 nan 0.000 0.527 51 T N -2.075 112.461 114.554 -0.029 0.000 2.930 51 T HA 0.215 4.569 4.350 0.008 0.000 0.290 51 T C 0.834 175.522 174.700 -0.019 0.000 1.052 51 T CA -0.807 61.282 62.100 -0.019 0.000 1.017 51 T CB 2.373 71.230 68.868 -0.019 0.000 1.137 51 T HN 0.117 nan 8.240 nan 0.000 0.511 52 E N 0.783 120.975 120.200 -0.014 0.000 2.106 52 E HA -0.079 4.275 4.350 0.008 0.000 0.192 52 E C 2.191 178.774 176.600 -0.028 0.000 0.984 52 E CA 1.252 57.642 56.400 -0.016 0.000 0.806 52 E CB -0.586 29.104 29.700 -0.017 0.000 0.750 52 E HN 0.775 nan 8.360 nan 0.000 0.458 53 A N 1.042 123.845 122.820 -0.028 0.000 1.908 53 A HA -0.242 4.083 4.320 0.008 0.000 0.218 53 A C 1.962 179.523 177.584 -0.038 0.000 1.181 53 A CA 1.765 53.783 52.037 -0.031 0.000 0.627 53 A CB -0.552 18.434 19.000 -0.024 0.000 0.818 53 A HN 0.389 nan 8.150 nan 0.000 0.445 54 E N -0.756 119.420 120.200 -0.040 0.000 2.051 54 E HA -0.180 4.174 4.350 0.008 0.000 0.192 54 E C 2.104 178.658 176.600 -0.078 0.000 0.991 54 E CA 1.469 57.838 56.400 -0.052 0.000 0.799 54 E CB -0.269 29.396 29.700 -0.058 0.000 0.748 54 E HN 0.657 nan 8.360 nan 0.000 0.449 55 M N 0.649 120.205 119.600 -0.073 0.000 2.080 55 M HA -0.215 4.270 4.480 0.008 0.000 0.260 55 M C 2.091 178.328 176.300 -0.106 0.000 1.068 55 M CA 1.626 56.870 55.300 -0.092 0.000 1.109 55 M CB -0.172 32.415 32.600 -0.022 0.000 1.342 55 M HN -0.047 nan 8.290 nan 0.000 0.405 56 K N 0.098 120.452 120.400 -0.075 0.000 2.147 56 K HA -0.069 4.255 4.320 0.008 0.000 0.205 56 K C 1.981 178.538 176.600 -0.072 0.000 1.049 56 K CA 1.386 57.629 56.287 -0.073 0.000 0.936 56 K CB -0.285 32.181 32.500 -0.057 0.000 0.722 56 K HN 0.309 nan 8.250 nan 0.000 0.446 57 A N 1.185 123.966 122.820 -0.065 0.000 2.066 57 A HA -0.044 4.280 4.320 0.008 0.000 0.218 57 A C 1.279 178.824 177.584 -0.065 0.000 1.157 57 A CA 0.432 52.437 52.037 -0.054 0.000 0.670 57 A CB -0.093 18.884 19.000 -0.037 0.000 0.804 57 A HN 0.200 nan 8.150 nan 0.000 0.453 58 S N 0.314 115.952 115.700 -0.103 0.000 2.465 58 S HA 0.124 4.599 4.470 0.008 0.000 0.280 58 S C 0.943 175.468 174.600 -0.126 0.000 1.232 58 S CA -0.421 57.702 58.200 -0.129 0.000 1.066 58 S CB 0.258 63.313 63.200 -0.241 0.000 0.929 58 S HN 0.404 nan 8.310 nan 0.000 0.494 59 E N 4.006 124.165 120.200 -0.067 0.000 2.072 59 E HA -0.105 4.249 4.350 0.008 0.000 0.191 59 E C 1.287 177.859 176.600 -0.046 0.000 0.985 59 E CA 1.183 57.556 56.400 -0.044 0.000 0.801 59 E CB -0.257 29.439 29.700 -0.008 0.000 0.750 59 E HN 0.742 nan 8.360 nan 0.000 0.452 60 D N 0.991 121.374 120.400 -0.029 0.000 2.116 60 D HA -0.173 4.472 4.640 0.008 0.000 0.193 60 D C 2.154 178.384 176.300 -0.117 0.000 0.998 60 D CA 0.631 54.650 54.000 0.031 0.000 0.836 60 D CB -0.424 40.490 40.800 0.189 0.000 0.951 60 D HN 0.128 nan 8.370 nan 0.000 0.449 61 L N 0.639 121.556 121.223 -0.511 0.000 2.017 61 L HA -0.201 4.144 4.340 0.008 0.000 0.208 61 L C 2.272 178.983 176.870 -0.264 0.000 1.073 61 L CA 1.584 55.975 54.840 -0.748 0.000 0.745 61 L CB -0.112 41.408 42.059 -0.898 0.000 0.894 61 L HN -0.063 nan 8.230 nan 0.000 0.432 62 K N -0.118 120.179 120.400 -0.172 0.000 2.097 62 K HA -0.228 4.096 4.320 0.008 0.000 0.206 62 K C 2.129 178.715 176.600 -0.025 0.000 1.049 62 K CA 1.584 57.820 56.287 -0.085 0.000 0.933 62 K CB 0.023 32.483 32.500 -0.066 0.000 0.717 62 K HN 0.309 nan 8.250 nan 0.000 0.442 63 K N 0.046 120.445 120.400 -0.002 0.000 2.057 63 K HA -0.080 4.245 4.320 0.008 0.000 0.206 63 K C 1.982 178.635 176.600 0.088 0.000 1.050 63 K CA 1.222 57.537 56.287 0.047 0.000 0.935 63 K CB 0.053 32.590 32.500 0.062 0.000 0.715 63 K HN -0.029 nan 8.250 nan 0.000 0.439 64 V N 0.727 120.713 119.914 0.121 0.000 2.358 64 V HA -0.176 3.949 4.120 0.008 0.000 0.246 64 V C 2.337 178.522 176.094 0.152 0.000 1.047 64 V CA 2.195 64.615 62.300 0.200 0.000 1.035 64 V CB -0.904 31.145 31.823 0.376 0.000 0.658 64 V HN 0.504 nan 8.190 nan 0.000 0.452 65 G N -0.388 108.458 108.800 0.077 0.000 2.442 65 G HA2 -0.261 3.704 3.960 0.008 0.000 0.219 65 G HA3 -0.261 3.704 3.960 0.008 0.000 0.219 65 G C 1.676 176.617 174.900 0.069 0.000 1.141 65 G CA 1.663 46.792 45.100 0.049 0.000 0.763 65 G HN 0.486 nan 8.290 nan 0.000 0.554 66 T N 0.632 115.223 114.554 0.063 0.000 2.777 66 T HA -0.055 4.300 4.350 0.008 0.000 0.266 66 T C 2.506 177.259 174.700 0.089 0.000 1.040 66 T CA 1.098 63.238 62.100 0.066 0.000 1.141 66 T CB -0.131 68.767 68.868 0.051 0.000 0.868 66 T HN 0.310 nan 8.240 nan 0.000 0.444 67 R N 0.524 121.086 120.500 0.103 0.000 2.081 67 R HA -0.035 4.310 4.340 0.008 0.000 0.235 67 R C 2.522 178.895 176.300 0.123 0.000 1.131 67 R CA 1.006 57.175 56.100 0.115 0.000 0.960 67 R CB -0.907 29.473 30.300 0.133 0.000 0.856 67 R HN 0.219 nan 8.270 nan 0.000 0.436 68 V N 1.758 121.756 119.914 0.140 0.000 2.261 68 V HA -0.234 3.891 4.120 0.008 0.000 0.246 68 V C 2.347 178.510 176.094 0.114 0.000 1.047 68 V CA 1.773 64.155 62.300 0.137 0.000 1.015 68 V CB -0.434 31.488 31.823 0.164 0.000 0.642 68 V HN 0.288 nan 8.190 nan 0.000 0.446 69 L N -0.550 120.762 121.223 0.147 0.000 2.141 69 L HA -0.133 4.211 4.340 0.008 0.000 0.209 69 L C 2.578 179.614 176.870 0.277 0.000 1.094 69 L CA 1.645 56.635 54.840 0.249 0.000 0.763 69 L CB -1.002 41.185 42.059 0.213 0.000 0.908 69 L HN 0.385 nan 8.230 nan 0.000 0.437 70 T N 0.163 114.818 114.554 0.168 0.000 2.708 70 T HA -0.148 4.206 4.350 0.008 0.000 0.266 70 T C 2.071 176.816 174.700 0.075 0.000 1.037 70 T CA 1.383 63.566 62.100 0.139 0.000 1.146 70 T CB -0.184 68.742 68.868 0.096 0.000 0.865 70 T HN 0.437 nan 8.240 nan 0.000 0.435 71 A N 1.216 124.064 122.820 0.047 0.000 1.902 71 A HA -0.018 4.307 4.320 0.008 0.000 0.217 71 A C 2.244 179.760 177.584 -0.114 0.000 1.181 71 A CA 1.266 53.299 52.037 -0.007 0.000 0.623 71 A CB -0.826 18.190 19.000 0.026 0.000 0.818 71 A HN 0.388 nan 8.150 nan 0.000 0.443 72 L N 0.178 121.301 121.223 -0.166 0.000 2.017 72 L HA -0.028 4.317 4.340 0.008 0.000 0.208 72 L C 2.466 178.989 176.870 -0.578 0.000 1.073 72 L CA 2.338 56.935 54.840 -0.406 0.000 0.745 72 L CB -1.223 40.602 42.059 -0.389 0.000 0.894 72 L HN 0.323 nan 8.230 nan 0.000 0.432 73 G N -0.975 107.506 108.800 -0.531 0.000 2.513 73 G HA2 -0.312 3.653 3.960 0.008 0.000 0.219 73 G HA3 -0.312 3.653 3.960 0.008 0.000 0.219 73 G C 1.548 176.240 174.900 -0.346 0.000 1.160 73 G CA 0.807 45.516 45.100 -0.652 0.000 0.767 73 G HN 0.620 nan 8.290 nan 0.000 0.571 74 G N 0.914 109.612 108.800 -0.171 0.000 2.446 74 G HA2 -0.206 3.759 3.960 0.008 0.000 0.217 74 G HA3 -0.206 3.759 3.960 0.008 0.000 0.217 74 G C 1.803 176.620 174.900 -0.140 0.000 1.168 74 G CA 0.957 45.989 45.100 -0.113 0.000 0.771 74 G HN 0.457 nan 8.290 nan 0.000 0.551 75 I N 0.332 120.792 120.570 -0.183 0.000 2.202 75 I HA -0.108 4.066 4.170 0.008 0.000 0.242 75 I C 2.730 178.762 176.117 -0.141 0.000 1.091 75 I CA 0.667 61.881 61.300 -0.143 0.000 1.368 75 I CB -0.168 37.696 38.000 -0.228 0.000 1.058 75 I HN 0.120 nan 8.210 nan 0.000 0.410 76 L N 0.271 121.329 121.223 -0.274 0.000 2.083 76 L HA -0.225 4.120 4.340 0.008 0.000 0.209 76 L C 2.388 179.104 176.870 -0.256 0.000 1.083 76 L CA 1.480 56.186 54.840 -0.222 0.000 0.752 76 L CB -0.589 41.218 42.059 -0.420 0.000 0.899 76 L HN 0.186 nan 8.230 nan 0.000 0.433 77 K N -0.220 120.031 120.400 -0.248 0.000 2.280 77 K HA -0.120 4.205 4.320 0.008 0.000 0.202 77 K C 1.825 178.284 176.600 -0.234 0.000 1.047 77 K CA 0.703 56.873 56.287 -0.195 0.000 0.942 77 K CB 0.092 32.516 32.500 -0.127 0.000 0.739 77 K HN 0.098 nan 8.250 nan 0.000 0.457 78 K N 0.768 121.028 120.400 -0.232 0.000 2.418 78 K HA 0.016 4.341 4.320 0.008 0.000 0.195 78 K C 0.031 176.396 176.600 -0.391 0.000 1.035 78 K CA 0.423 56.585 56.287 -0.209 0.000 1.003 78 K CB 0.170 32.630 32.500 -0.067 0.000 0.793 78 K HN 0.093 nan 8.250 nan 0.000 0.494 79 K N -0.234 119.678 120.400 -0.814 0.000 3.096 79 K HA -0.239 4.086 4.320 0.008 0.000 0.266 79 K C 0.660 176.644 176.600 -1.027 0.000 1.043 79 K CA 0.275 55.450 56.287 -1.853 0.000 0.758 79 K CB -1.944 29.660 32.500 -1.493 0.000 1.260 79 K HN 0.488 nan 8.250 nan 0.000 0.481 80 G N -0.049 108.452 108.800 -0.499 0.000 2.268 80 G HA2 -0.303 3.661 3.960 0.008 0.000 0.240 80 G HA3 -0.303 3.661 3.960 0.008 0.000 0.240 80 G C -0.005 174.438 174.900 -0.761 0.000 1.010 80 G CA 0.292 45.177 45.100 -0.358 0.000 0.618 80 G HN 0.584 nan 8.290 nan 0.000 0.516 81 H N 1.689 120.522 119.070 -0.395 0.000 2.768 81 H HA 0.205 4.766 4.556 0.008 0.000 0.228 81 H C 1.085 176.300 175.328 -0.188 0.000 1.812 81 H CA 0.713 56.594 56.048 -0.278 0.000 1.273 81 H CB -0.676 28.976 29.762 -0.184 0.000 1.631 81 H HN 0.833 nan 8.280 nan 0.000 0.526 82 H N -0.770 118.294 119.070 -0.010 0.000 2.469 82 H HA 0.173 4.735 4.556 0.009 0.000 0.286 82 H C 1.035 176.368 175.328 0.009 0.000 1.106 82 H CA -0.283 55.761 56.048 -0.005 0.000 1.055 82 H CB 0.712 30.470 29.762 -0.006 0.000 1.618 82 H HN 0.251 nan 8.280 nan 0.000 0.559 83 E N 2.007 122.301 120.200 0.156 0.000 2.110 83 E HA -0.109 4.246 4.350 0.008 0.000 0.193 83 E C 2.114 178.777 176.600 0.103 0.000 0.988 83 E CA 1.104 57.590 56.400 0.143 0.000 0.804 83 E CB 0.125 29.865 29.700 0.068 0.000 0.745 83 E HN 0.628 nan 8.360 nan 0.000 0.458 84 A N 0.854 123.721 122.820 0.079 0.000 1.933 84 A HA -0.182 4.143 4.320 0.008 0.000 0.218 84 A C 1.934 179.553 177.584 0.059 0.000 1.175 84 A CA 1.636 53.708 52.037 0.058 0.000 0.628 84 A CB -0.300 18.724 19.000 0.041 0.000 0.814 84 A HN 0.136 nan 8.150 nan 0.000 0.444 85 E N -0.831 119.410 120.200 0.070 0.000 2.158 85 E HA -0.013 4.342 4.350 0.008 0.000 0.191 85 E C 1.749 178.378 176.600 0.048 0.000 0.982 85 E CA 0.492 56.922 56.400 0.051 0.000 0.823 85 E CB -0.212 29.511 29.700 0.039 0.000 0.766 85 E HN 0.435 nan 8.360 nan 0.000 0.468 86 L N 0.759 122.013 121.223 0.053 0.000 2.179 86 L HA -0.014 4.331 4.340 0.008 0.000 0.208 86 L C 1.728 178.621 176.870 0.038 0.000 1.096 86 L CA 1.499 56.352 54.840 0.023 0.000 0.779 86 L CB -0.170 41.880 42.059 -0.015 0.000 0.922 86 L HN -0.069 nan 8.230 nan 0.000 0.443 87 K N -0.081 120.351 120.400 0.053 0.000 2.015 87 K HA -0.184 4.141 4.320 0.008 0.000 0.216 87 K C -0.551 176.090 176.600 0.067 0.000 1.052 87 K CA 2.370 58.690 56.287 0.055 0.000 0.937 87 K CB -1.208 31.322 32.500 0.051 0.000 0.719 87 K HN 0.328 nan 8.250 nan 0.000 0.446 88 P HA -0.152 nan 4.420 nan 0.000 0.221 88 P C 1.282 178.661 177.300 0.132 0.000 1.150 88 P CA 0.952 64.105 63.100 0.088 0.000 0.800 88 P CB 0.121 31.869 31.700 0.081 0.000 0.787 89 L N 0.422 121.721 121.223 0.126 0.000 2.044 89 L HA 0.016 4.361 4.340 0.008 0.000 0.205 89 L C 2.579 179.565 176.870 0.194 0.000 1.075 89 L CA 1.884 56.818 54.840 0.157 0.000 0.747 89 L CB -1.628 40.481 42.059 0.083 0.000 0.903 89 L HN -0.106 nan 8.230 nan 0.000 0.435 90 A N -0.850 122.043 122.820 0.122 0.000 1.883 90 A HA -0.327 3.998 4.320 0.008 0.000 0.217 90 A C 2.261 180.005 177.584 0.268 0.000 1.186 90 A CA 2.041 54.191 52.037 0.188 0.000 0.624 90 A CB -0.785 18.273 19.000 0.097 0.000 0.822 90 A HN 0.628 nan 8.150 nan 0.000 0.444 91 Q N 0.810 120.709 119.800 0.165 0.000 2.030 91 Q HA -0.188 4.157 4.340 0.008 0.000 0.204 91 Q C 2.154 178.188 176.000 0.056 0.000 0.986 91 Q CA 3.149 59.011 55.803 0.098 0.000 0.843 91 Q CB -0.456 28.320 28.738 0.064 0.000 0.904 91 Q HN 0.710 nan 8.270 nan 0.000 0.420 92 S N -1.023 114.739 115.700 0.103 0.000 2.383 92 S HA -0.169 4.306 4.470 0.008 0.000 0.227 92 S C 1.494 176.032 174.600 -0.104 0.000 1.026 92 S CA 1.207 59.394 58.200 -0.022 0.000 0.981 92 S CB -0.623 62.630 63.200 0.087 0.000 0.818 92 S HN 0.606 nan 8.310 nan 0.000 0.472 93 H N 1.246 120.371 119.070 0.093 0.000 2.547 93 H HA 0.511 5.071 4.556 0.008 0.000 0.272 93 H C 2.013 177.218 175.328 -0.206 0.000 0.989 93 H CA 0.668 56.787 56.048 0.118 0.000 1.214 93 H CB -0.165 29.787 29.762 0.316 0.000 1.389 93 H HN 0.600 nan 8.280 nan 0.000 0.577 94 A N -0.366 122.329 122.820 -0.209 0.000 2.220 94 A HA 0.067 4.391 4.320 0.008 0.000 0.211 94 A C 1.940 179.135 177.584 -0.648 0.000 1.176 94 A CA 1.016 52.642 52.037 -0.686 0.000 0.834 94 A CB -0.025 18.814 19.000 -0.269 0.000 0.868 94 A HN 0.489 nan 8.150 nan 0.000 0.488 95 T N -3.235 111.064 114.554 -0.424 0.000 3.238 95 T HA 0.140 4.495 4.350 0.008 0.000 0.242 95 T C 1.795 176.271 174.700 -0.372 0.000 0.980 95 T CA 0.873 62.769 62.100 -0.340 0.000 1.235 95 T CB -0.242 68.500 68.868 -0.210 0.000 1.069 95 T HN 0.065 nan 8.240 nan 0.000 0.407 96 K N 0.904 121.048 120.400 -0.427 0.000 1.991 96 K HA 0.017 4.341 4.320 0.008 0.000 0.207 96 K C 2.304 178.579 176.600 -0.542 0.000 1.045 96 K CA 1.576 57.558 56.287 -0.508 0.000 0.937 96 K CB -0.516 31.588 32.500 -0.660 0.000 0.720 96 K HN 0.567 nan 8.250 nan 0.000 0.438 97 H N 0.898 119.764 119.070 -0.339 0.000 2.547 97 H HA 0.182 4.743 4.556 0.008 0.000 0.272 97 H C -0.144 174.975 175.328 -0.349 0.000 0.971 97 H CA 0.467 56.298 56.048 -0.361 0.000 1.245 97 H CB 0.238 29.714 29.762 -0.476 0.000 1.440 97 H HN 0.050 nan 8.280 nan 0.000 0.540 98 K N 1.088 121.228 120.400 -0.433 0.000 4.007 98 K HA -0.140 4.184 4.320 0.008 0.000 0.279 98 K C -0.641 175.823 176.600 -0.226 0.000 0.919 98 K CA 0.280 56.145 56.287 -0.704 0.000 0.800 98 K CB -1.490 30.691 32.500 -0.531 0.000 1.572 98 K HN 0.258 nan 8.250 nan 0.000 0.443 99 I N 2.436 122.998 120.570 -0.014 0.000 2.306 99 I HA 0.190 4.365 4.170 0.008 0.000 0.288 99 I C -1.734 174.577 176.117 0.322 0.000 1.036 99 I CA -2.804 58.629 61.300 0.221 0.000 1.221 99 I CB 0.561 38.792 38.000 0.385 0.000 1.385 99 I HN -0.002 nan 8.210 nan 0.000 0.472 100 P HA 0.113 nan 4.420 nan 0.000 0.268 100 P C 1.333 178.623 177.300 -0.017 0.000 1.208 100 P CA -0.281 62.752 63.100 -0.111 0.000 0.777 100 P CB 1.139 32.530 31.700 -0.515 0.000 0.875 101 I N 1.633 122.207 120.570 0.007 0.000 2.264 101 I HA -0.221 3.954 4.170 0.008 0.000 0.248 101 I C 2.142 178.180 176.117 -0.131 0.000 1.111 101 I CA 1.745 63.019 61.300 -0.043 0.000 1.382 101 I CB -1.155 36.792 38.000 -0.088 0.000 1.060 101 I HN 0.551 nan 8.210 nan 0.000 0.418 102 K N 0.430 120.698 120.400 -0.220 0.000 2.103 102 K HA -0.233 4.092 4.320 0.008 0.000 0.207 102 K C 2.211 178.455 176.600 -0.593 0.000 1.048 102 K CA 1.601 57.656 56.287 -0.385 0.000 0.930 102 K CB -0.155 32.128 32.500 -0.362 0.000 0.716 102 K HN 0.132 nan 8.250 nan 0.000 0.444 103 Y N 0.899 120.900 120.300 -0.497 0.000 2.373 103 Y HA -0.072 4.483 4.550 0.008 0.000 0.293 103 Y C 1.944 177.792 175.900 -0.085 0.000 1.129 103 Y CA 0.512 58.418 58.100 -0.324 0.000 1.226 103 Y CB -0.429 38.059 38.460 0.046 0.000 1.000 103 Y HN 0.046 nan 8.280 nan 0.000 0.549 104 L N -0.402 120.890 121.223 0.116 0.000 2.156 104 L HA -0.158 4.187 4.340 0.008 0.000 0.208 104 L C 2.450 179.383 176.870 0.105 0.000 1.095 104 L CA 1.235 56.161 54.840 0.143 0.000 0.770 104 L CB -0.405 41.698 42.059 0.074 0.000 0.914 104 L HN 0.193 nan 8.230 nan 0.000 0.439 105 E N 0.473 120.666 120.200 -0.011 0.000 2.051 105 E HA -0.224 4.131 4.350 0.008 0.000 0.192 105 E C 2.249 178.941 176.600 0.153 0.000 0.991 105 E CA 1.424 57.838 56.400 0.024 0.000 0.799 105 E CB 0.011 29.677 29.700 -0.056 0.000 0.748 105 E HN 0.304 nan 8.360 nan 0.000 0.449 106 F N 1.040 120.993 119.950 0.004 0.000 2.091 106 F HA -0.198 4.336 4.527 0.011 0.000 0.299 106 F C 2.463 178.278 175.800 0.025 0.000 1.103 106 F CA 0.794 58.729 58.000 -0.108 0.000 1.228 106 F CB -0.976 37.791 39.000 -0.388 0.000 0.984 106 F HN 0.117 nan 8.300 nan 0.000 0.477 107 I N -0.835 119.898 120.570 0.272 0.000 2.394 107 I HA -0.261 3.914 4.170 0.008 0.000 0.251 107 I C 2.279 178.506 176.117 0.183 0.000 1.136 107 I CA 0.883 62.305 61.300 0.203 0.000 1.425 107 I CB -0.226 37.896 38.000 0.203 0.000 1.079 107 I HN 0.019 nan 8.210 nan 0.000 0.425 108 S N 0.792 116.608 115.700 0.193 0.000 2.359 108 S HA -0.227 4.248 4.470 0.008 0.000 0.224 108 S C 1.520 176.231 174.600 0.185 0.000 1.035 108 S CA 1.786 60.094 58.200 0.180 0.000 1.018 108 S CB -0.406 62.900 63.200 0.176 0.000 0.876 108 S HN 0.513 nan 8.310 nan 0.000 0.448 109 D N 1.600 122.117 120.400 0.194 0.000 2.144 109 D HA 0.010 4.655 4.640 0.008 0.000 0.199 109 D C 2.086 178.507 176.300 0.201 0.000 0.984 109 D CA 1.142 55.261 54.000 0.197 0.000 0.834 109 D CB -0.486 40.435 40.800 0.203 0.000 0.955 109 D HN 0.392 nan 8.370 nan 0.000 0.465 110 A N 0.499 123.426 122.820 0.178 0.000 1.902 110 A HA -0.127 4.198 4.320 0.008 0.000 0.217 110 A C 2.343 180.028 177.584 0.167 0.000 1.181 110 A CA 0.844 52.973 52.037 0.153 0.000 0.623 110 A CB -0.649 18.405 19.000 0.091 0.000 0.818 110 A HN 0.186 nan 8.150 nan 0.000 0.443 111 I N -0.468 120.195 120.570 0.156 0.000 2.202 111 I HA -0.251 3.924 4.170 0.008 0.000 0.242 111 I C 2.305 178.505 176.117 0.138 0.000 1.091 111 I CA 1.344 62.728 61.300 0.141 0.000 1.368 111 I CB -0.299 37.802 38.000 0.168 0.000 1.058 111 I HN 0.293 nan 8.210 nan 0.000 0.410 112 I N 0.016 120.710 120.570 0.208 0.000 2.163 112 I HA -0.374 3.800 4.170 0.008 0.000 0.243 112 I C 2.652 178.962 176.117 0.322 0.000 1.085 112 I CA 1.740 63.223 61.300 0.305 0.000 1.347 112 I CB -0.589 37.618 38.000 0.346 0.000 1.044 112 I HN 0.291 nan 8.210 nan 0.000 0.408 113 H N 0.483 119.667 119.070 0.191 0.000 2.319 113 H HA -0.166 4.396 4.556 0.011 0.000 0.299 113 H C 2.131 177.529 175.328 0.116 0.000 1.092 113 H CA 2.169 58.320 56.048 0.171 0.000 1.302 113 H CB -0.086 29.743 29.762 0.111 0.000 1.373 113 H HN 0.069 nan 8.280 nan 0.000 0.497 114 V N 0.480 120.428 119.914 0.055 0.000 2.358 114 V HA -0.215 3.910 4.120 0.008 0.000 0.246 114 V C 2.667 178.686 176.094 -0.125 0.000 1.047 114 V CA 1.666 63.928 62.300 -0.063 0.000 1.035 114 V CB -0.540 31.281 31.823 -0.004 0.000 0.658 114 V HN 0.426 nan 8.190 nan 0.000 0.452 115 L N -0.588 120.561 121.223 -0.124 0.000 2.083 115 L HA -0.204 4.141 4.340 0.008 0.000 0.209 115 L C 2.626 179.414 176.870 -0.136 0.000 1.083 115 L CA 1.854 56.532 54.840 -0.270 0.000 0.752 115 L CB -0.712 40.866 42.059 -0.801 0.000 0.899 115 L HN 0.444 nan 8.230 nan 0.000 0.433 116 H N -0.876 118.177 119.070 -0.028 0.000 2.389 116 H HA -0.137 4.423 4.556 0.007 0.000 0.299 116 H C 2.482 177.788 175.328 -0.036 0.000 1.081 116 H CA 1.601 57.775 56.048 0.209 0.000 1.345 116 H CB 0.087 30.005 29.762 0.260 0.000 1.393 116 H HN 0.147 nan 8.280 nan 0.000 0.520 117 S N -0.587 114.958 115.700 -0.257 0.000 2.383 117 S HA -0.068 4.407 4.470 0.008 0.000 0.227 117 S C 1.873 176.279 174.600 -0.322 0.000 1.026 117 S CA 1.345 59.330 58.200 -0.358 0.000 0.981 117 S CB 0.014 62.971 63.200 -0.404 0.000 0.818 117 S HN 0.486 nan 8.310 nan 0.000 0.472 118 K N -0.752 119.415 120.400 -0.388 0.000 2.242 118 K HA 0.134 4.459 4.320 0.008 0.000 0.200 118 K C 0.114 176.249 176.600 -0.774 0.000 1.050 118 K CA 0.506 56.418 56.287 -0.625 0.000 0.981 118 K CB 0.189 32.170 32.500 -0.865 0.000 0.795 118 K HN 0.426 nan 8.250 nan 0.000 0.477 119 H N 0.120 119.164 119.070 -0.043 0.000 2.535 119 H HA 0.161 4.722 4.556 0.008 0.000 0.232 119 H C -2.185 173.197 175.328 0.090 0.000 1.405 119 H CA -1.687 54.365 56.048 0.007 0.000 1.224 119 H CB 0.709 30.468 29.762 -0.005 0.000 1.763 119 H HN 0.067 nan 8.280 nan 0.000 0.529 120 P HA -0.111 nan 4.420 nan 0.000 0.218 120 P C 1.712 179.126 177.300 0.191 0.000 1.148 120 P CA 1.168 64.366 63.100 0.163 0.000 0.822 120 P CB 0.012 31.707 31.700 -0.007 0.000 0.784 121 G N -0.484 108.398 108.800 0.137 0.000 2.650 121 G HA2 -0.117 3.848 3.960 0.008 0.000 0.214 121 G HA3 -0.117 3.848 3.960 0.008 0.000 0.214 121 G C 1.032 176.011 174.900 0.132 0.000 1.136 121 G CA 0.319 45.486 45.100 0.112 0.000 0.789 121 G HN 0.228 nan 8.290 nan 0.000 0.536 122 D N -0.824 119.688 120.400 0.187 0.000 2.462 122 D HA 0.163 4.808 4.640 0.008 0.000 0.221 122 D C -0.762 175.735 176.300 0.328 0.000 1.173 122 D CA -0.257 53.859 54.000 0.193 0.000 0.831 122 D CB 0.555 41.435 40.800 0.133 0.000 1.001 122 D HN 0.207 nan 8.370 nan 0.000 0.499 123 F N 0.939 120.956 119.950 0.112 0.000 2.706 123 F HA 0.311 4.842 4.527 0.007 0.000 0.365 123 F C 0.446 176.311 175.800 0.108 0.000 1.469 123 F CA -0.740 57.330 58.000 0.117 0.000 1.110 123 F CB 0.423 39.524 39.000 0.169 0.000 1.893 123 F HN -0.205 nan 8.300 nan 0.000 0.573 124 G N 0.675 109.478 108.800 0.005 0.000 2.588 124 G HA2 0.401 4.366 3.960 0.008 0.000 0.278 124 G HA3 0.401 4.366 3.960 0.008 0.000 0.278 124 G C 1.101 175.858 174.900 -0.239 0.000 1.307 124 G CA -0.050 45.009 45.100 -0.068 0.000 1.016 124 G HN 0.569 nan 8.290 nan 0.000 0.503 125 A N -0.405 122.308 122.820 -0.179 0.000 1.903 125 A HA -0.167 4.158 4.320 0.008 0.000 0.219 125 A C 2.017 179.474 177.584 -0.212 0.000 1.191 125 A CA 2.543 54.458 52.037 -0.203 0.000 0.638 125 A CB -0.599 18.332 19.000 -0.115 0.000 0.823 125 A HN 0.530 nan 8.150 nan 0.000 0.451 126 D N -0.497 119.811 120.400 -0.153 0.000 2.149 126 D HA 0.063 4.708 4.640 0.008 0.000 0.201 126 D C 2.222 178.429 176.300 -0.156 0.000 0.972 126 D CA 1.390 55.314 54.000 -0.127 0.000 0.835 126 D CB -0.452 40.302 40.800 -0.076 0.000 0.966 126 D HN 0.438 nan 8.370 nan 0.000 0.476 127 A N 0.690 123.399 122.820 -0.184 0.000 1.930 127 A HA -0.214 4.111 4.320 0.008 0.000 0.217 127 A C 2.093 179.454 177.584 -0.372 0.000 1.175 127 A CA 1.291 53.232 52.037 -0.160 0.000 0.627 127 A CB -0.549 18.434 19.000 -0.029 0.000 0.815 127 A HN 0.196 nan 8.150 nan 0.000 0.443 128 Q N -0.712 118.630 119.800 -0.763 0.000 2.096 128 Q HA -0.127 4.218 4.340 0.008 0.000 0.204 128 Q C 2.197 178.029 176.000 -0.279 0.000 0.982 128 Q CA 1.380 56.706 55.803 -0.796 0.000 0.850 128 Q CB -0.464 27.811 28.738 -0.772 0.000 0.901 128 Q HN 0.678 nan 8.270 nan 0.000 0.422 129 G N 0.488 109.158 108.800 -0.216 0.000 2.408 129 G HA2 -0.193 3.772 3.960 0.008 0.000 0.217 129 G HA3 -0.193 3.772 3.960 0.008 0.000 0.217 129 G C 1.476 176.315 174.900 -0.101 0.000 1.150 129 G CA 0.771 45.797 45.100 -0.124 0.000 0.776 129 G HN 0.412 nan 8.290 nan 0.000 0.542 130 A N 0.460 123.215 122.820 -0.108 0.000 1.877 130 A HA -0.025 4.299 4.320 0.008 0.000 0.216 130 A C 2.312 179.852 177.584 -0.073 0.000 1.186 130 A CA 2.302 54.272 52.037 -0.113 0.000 0.620 130 A CB -0.384 18.562 19.000 -0.090 0.000 0.822 130 A HN 0.384 nan 8.150 nan 0.000 0.443 131 M N 0.029 119.662 119.600 0.055 0.000 2.175 131 M HA -0.077 4.408 4.480 0.008 0.000 0.264 131 M C 1.961 178.323 176.300 0.103 0.000 1.063 131 M CA 2.374 57.771 55.300 0.162 0.000 1.119 131 M CB -1.161 31.710 32.600 0.452 0.000 1.377 131 M HN 0.368 nan 8.290 nan 0.000 0.415 132 T N 0.607 115.203 114.554 0.070 0.000 2.720 132 T HA -0.187 4.167 4.350 0.008 0.000 0.268 132 T C 1.827 176.535 174.700 0.014 0.000 1.037 132 T CA 1.883 64.013 62.100 0.050 0.000 1.144 132 T CB -0.200 68.678 68.868 0.018 0.000 0.864 132 T HN 0.452 nan 8.240 nan 0.000 0.444 133 K N 0.875 121.248 120.400 -0.044 0.000 2.057 133 K HA 0.061 4.386 4.320 0.008 0.000 0.206 133 K C 2.699 179.247 176.600 -0.085 0.000 1.050 133 K CA 1.109 57.347 56.287 -0.082 0.000 0.935 133 K CB -0.288 32.119 32.500 -0.156 0.000 0.715 133 K HN 0.278 nan 8.250 nan 0.000 0.439 134 A N 1.468 124.209 122.820 -0.131 0.000 1.877 134 A HA -0.148 4.177 4.320 0.008 0.000 0.216 134 A C 2.102 179.747 177.584 0.102 0.000 1.186 134 A CA 1.361 53.355 52.037 -0.072 0.000 0.620 134 A CB -0.702 18.256 19.000 -0.072 0.000 0.822 134 A HN 0.169 nan 8.150 nan 0.000 0.443 135 L N -0.934 120.346 121.223 0.096 0.000 2.141 135 L HA -0.159 4.186 4.340 0.008 0.000 0.209 135 L C 2.466 179.448 176.870 0.187 0.000 1.094 135 L CA 1.327 56.266 54.840 0.166 0.000 0.763 135 L CB -0.653 41.492 42.059 0.144 0.000 0.908 135 L HN 0.454 nan 8.230 nan 0.000 0.437 136 E N 0.290 120.550 120.200 0.101 0.000 2.077 136 E HA -0.249 4.106 4.350 0.008 0.000 0.193 136 E C 2.106 178.741 176.600 0.058 0.000 0.989 136 E CA 1.015 57.451 56.400 0.060 0.000 0.800 136 E CB -0.140 29.575 29.700 0.024 0.000 0.746 136 E HN 0.226 nan 8.360 nan 0.000 0.452 137 L N 0.779 122.058 121.223 0.093 0.000 1.990 137 L HA -0.208 4.137 4.340 0.008 0.000 0.213 137 L C 2.107 179.074 176.870 0.162 0.000 1.072 137 L CA 1.706 56.627 54.840 0.135 0.000 0.755 137 L CB -0.751 41.430 42.059 0.204 0.000 0.889 137 L HN 0.119 nan 8.230 nan 0.000 0.432 138 F N 0.622 120.592 119.950 0.032 0.000 2.043 138 F HA -0.264 4.267 4.527 0.007 0.000 0.297 138 F C 2.590 178.326 175.800 -0.106 0.000 1.121 138 F CA 2.065 60.019 58.000 -0.077 0.000 1.199 138 F CB -0.497 38.447 39.000 -0.092 0.000 0.968 138 F HN 0.050 nan 8.300 nan 0.000 0.478 139 R N 0.011 120.302 120.500 -0.348 0.000 2.091 139 R HA -0.225 4.120 4.340 0.008 0.000 0.238 139 R C 2.072 178.173 176.300 -0.333 0.000 1.136 139 R CA 1.688 57.532 56.100 -0.428 0.000 0.959 139 R CB -1.008 29.190 30.300 -0.170 0.000 0.856 139 R HN 0.373 nan 8.270 nan 0.000 0.437 140 N N 0.678 119.268 118.700 -0.183 0.000 2.084 140 N HA -0.159 4.586 4.740 0.008 0.000 0.190 140 N C 1.225 176.644 175.510 -0.152 0.000 1.030 140 N CA 1.671 54.641 53.050 -0.133 0.000 0.849 140 N CB -0.074 38.378 38.487 -0.059 0.000 1.012 140 N HN 0.096 nan 8.380 nan 0.000 0.423 141 D N -0.035 120.282 120.400 -0.138 0.000 2.144 141 D HA -0.069 4.576 4.640 0.008 0.000 0.200 141 D C 1.910 178.074 176.300 -0.226 0.000 0.978 141 D CA 0.481 54.416 54.000 -0.108 0.000 0.833 141 D CB -0.138 40.691 40.800 0.048 0.000 0.961 141 D HN 0.311 nan 8.370 nan 0.000 0.470 142 I N 1.249 121.561 120.570 -0.430 0.000 2.179 142 I HA -0.235 3.940 4.170 0.008 0.000 0.242 142 I C 2.417 178.167 176.117 -0.610 0.000 1.088 142 I CA 0.840 61.799 61.300 -0.568 0.000 1.357 142 I CB -0.931 36.553 38.000 -0.860 0.000 1.051 142 I HN -0.091 nan 8.210 nan 0.000 0.409 143 A N 0.941 123.454 122.820 -0.513 0.000 1.940 143 A HA -0.166 4.159 4.320 0.008 0.000 0.219 143 A C 2.576 180.079 177.584 -0.136 0.000 1.176 143 A CA 2.023 53.862 52.037 -0.330 0.000 0.631 143 A CB -0.707 18.164 19.000 -0.214 0.000 0.814 143 A HN 0.448 nan 8.150 nan 0.000 0.446 144 A N -0.400 122.346 122.820 -0.124 0.000 1.902 144 A HA -0.141 4.184 4.320 0.008 0.000 0.217 144 A C 2.105 179.685 177.584 -0.008 0.000 1.181 144 A CA 1.743 53.750 52.037 -0.051 0.000 0.623 144 A CB -0.310 18.663 19.000 -0.045 0.000 0.818 144 A HN 0.384 nan 8.150 nan 0.000 0.443 145 K N -1.040 119.348 120.400 -0.020 0.000 2.103 145 K HA -0.083 4.242 4.320 0.008 0.000 0.204 145 K C 1.823 178.532 176.600 0.181 0.000 1.052 145 K CA 1.003 57.321 56.287 0.053 0.000 0.945 145 K CB -0.643 31.876 32.500 0.032 0.000 0.722 145 K HN 0.553 nan 8.250 nan 0.000 0.443 146 Y N 2.050 122.366 120.300 0.025 0.000 2.102 146 Y HA -0.288 4.266 4.550 0.007 0.000 0.280 146 Y C 2.524 178.451 175.900 0.044 0.000 1.178 146 Y CA 1.368 59.516 58.100 0.081 0.000 1.146 146 Y CB -0.911 37.585 38.460 0.059 0.000 0.968 146 Y HN 0.056 nan 8.280 nan 0.000 0.504 147 K N 0.816 121.313 120.400 0.161 0.000 2.009 147 K HA -0.209 4.116 4.320 0.008 0.000 0.210 147 K C 1.851 178.489 176.600 0.063 0.000 1.049 147 K CA 2.137 58.466 56.287 0.070 0.000 0.929 147 K CB -0.433 32.085 32.500 0.030 0.000 0.714 147 K HN 0.404 nan 8.250 nan 0.000 0.440 148 E N -0.095 120.145 120.200 0.066 0.000 2.077 148 E HA -0.140 4.215 4.350 0.008 0.000 0.193 148 E C 1.863 178.496 176.600 0.056 0.000 0.989 148 E CA 1.478 57.908 56.400 0.050 0.000 0.800 148 E CB -0.157 29.571 29.700 0.047 0.000 0.746 148 E HN 0.266 nan 8.360 nan 0.000 0.452 149 L N -0.402 120.872 121.223 0.085 0.000 2.622 149 L HA 0.052 4.397 4.340 0.008 0.000 0.233 149 L C 1.298 178.207 176.870 0.065 0.000 1.156 149 L CA 0.465 55.350 54.840 0.074 0.000 0.866 149 L CB -0.149 41.971 42.059 0.102 0.000 0.980 149 L HN 0.323 nan 8.230 nan 0.000 0.448 150 G N -0.023 108.820 108.800 0.071 0.000 2.137 150 G HA2 -0.327 3.638 3.960 0.008 0.000 0.237 150 G HA3 -0.327 3.638 3.960 0.008 0.000 0.237 150 G C -0.124 174.835 174.900 0.099 0.000 1.002 150 G CA -0.273 44.861 45.100 0.056 0.000 0.702 150 G HN 0.186 nan 8.290 nan 0.000 0.515 151 F N 1.172 121.062 119.950 -0.100 0.000 2.375 151 F HA 0.709 5.239 4.527 0.006 0.000 0.361 151 F C 0.160 175.881 175.800 -0.132 0.000 1.117 151 F CA -2.394 55.494 58.000 -0.186 0.000 1.037 151 F CB 1.829 40.592 39.000 -0.395 0.000 1.192 151 F HN 0.058 nan 8.300 nan 0.000 0.452 152 Q N 5.000 124.518 119.800 -0.470 0.000 2.402 152 Q HA 0.424 4.769 4.340 0.008 0.000 0.238 152 Q C 0.120 175.564 176.000 -0.926 0.000 1.126 152 Q CA -0.032 55.482 55.803 -0.481 0.000 0.904 152 Q CB 0.524 29.102 28.738 -0.268 0.000 1.357 152 Q HN 0.846 nan 8.270 nan 0.000 0.491 153 G N 0.000 108.283 108.800 -0.862 0.000 5.446 153 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 153 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 153 G CA 0.000 44.594 45.100 -0.843 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925