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 1yma_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKYGTVVLT 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.858 174.900 -0.070 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 L N 1.177 122.319 121.223 -0.136 0.000 2.365 2 L HA 0.827 5.169 4.340 0.004 0.000 0.267 2 L C 0.974 177.740 176.870 -0.173 0.000 1.033 2 L CA -0.635 54.005 54.840 -0.332 0.000 0.802 2 L CB 1.616 43.142 42.059 -0.887 0.000 1.267 2 L HN 0.360 nan 8.230 nan 0.000 0.457 3 S N -1.739 113.854 115.700 -0.177 0.000 2.747 3 S HA 0.327 4.799 4.470 0.004 0.000 0.300 3 S C 0.456 175.113 174.600 0.095 0.000 1.121 3 S CA -0.610 57.590 58.200 0.001 0.000 0.995 3 S CB 1.341 64.534 63.200 -0.011 0.000 1.113 3 S HN 0.616 nan 8.310 nan 0.000 0.547 4 D N 1.361 121.857 120.400 0.160 0.000 2.103 4 D HA -0.090 4.552 4.640 0.004 0.000 0.190 4 D C 2.162 178.552 176.300 0.149 0.000 0.997 4 D CA 2.370 56.489 54.000 0.198 0.000 0.833 4 D CB -1.110 39.764 40.800 0.123 0.000 0.961 4 D HN 0.691 nan 8.370 nan 0.000 0.447 5 G N 0.210 109.052 108.800 0.070 0.000 2.649 5 G HA2 -0.377 3.585 3.960 0.004 0.000 0.220 5 G HA3 -0.377 3.585 3.960 0.004 0.000 0.220 5 G C 1.566 176.478 174.900 0.020 0.000 1.189 5 G CA 1.335 46.457 45.100 0.036 0.000 0.777 5 G HN 0.476 nan 8.290 nan 0.000 0.602 6 E N -0.712 119.460 120.200 -0.047 0.000 2.268 6 E HA -0.076 4.276 4.350 0.004 0.000 0.195 6 E C 2.168 178.705 176.600 -0.104 0.000 0.995 6 E CA 0.344 56.668 56.400 -0.127 0.000 0.836 6 E CB -0.136 29.411 29.700 -0.254 0.000 0.763 6 E HN 0.767 nan 8.360 nan 0.000 0.491 7 W N 1.728 123.021 121.300 -0.012 0.000 2.408 7 W HA -0.153 4.513 4.660 0.009 0.000 0.311 7 W C 2.489 179.004 176.519 -0.007 0.000 1.190 7 W CA 0.541 57.873 57.345 -0.020 0.000 1.321 7 W CB 0.054 29.494 29.460 -0.034 0.000 1.143 7 W HN 0.046 nan 8.180 nan 0.000 0.501 8 Q N 0.085 120.032 119.800 0.245 0.000 2.133 8 Q HA -0.343 3.999 4.340 0.004 0.000 0.208 8 Q C 1.963 178.041 176.000 0.129 0.000 0.991 8 Q CA 1.837 57.729 55.803 0.148 0.000 0.867 8 Q CB -0.631 28.165 28.738 0.096 0.000 0.911 8 Q HN 0.317 nan 8.270 nan 0.000 0.417 9 Q N 0.417 120.282 119.800 0.109 0.000 2.061 9 Q HA -0.135 4.207 4.340 0.004 0.000 0.204 9 Q C 2.091 178.167 176.000 0.127 0.000 0.984 9 Q CA 1.483 57.339 55.803 0.088 0.000 0.846 9 Q CB -0.109 28.655 28.738 0.044 0.000 0.902 9 Q HN 0.237 nan 8.270 nan 0.000 0.421 10 V N 0.121 120.129 119.914 0.158 0.000 2.427 10 V HA -0.236 3.887 4.120 0.004 0.000 0.248 10 V C 2.088 178.313 176.094 0.220 0.000 1.051 10 V CA 1.489 63.906 62.300 0.196 0.000 1.048 10 V CB -0.451 31.525 31.823 0.255 0.000 0.666 10 V HN 0.330 nan 8.190 nan 0.000 0.456 11 L N -0.049 121.300 121.223 0.209 0.000 2.044 11 L HA -0.115 4.227 4.340 0.004 0.000 0.205 11 L C 2.375 179.345 176.870 0.167 0.000 1.075 11 L CA 2.058 57.006 54.840 0.180 0.000 0.747 11 L CB -0.726 41.406 42.059 0.122 0.000 0.903 11 L HN 0.423 nan 8.230 nan 0.000 0.435 12 N N 0.014 118.782 118.700 0.114 0.000 2.025 12 N HA -0.196 4.546 4.740 0.004 0.000 0.194 12 N C 1.756 177.286 175.510 0.033 0.000 1.044 12 N CA 1.754 54.840 53.050 0.061 0.000 0.851 12 N CB -0.149 38.365 38.487 0.045 0.000 1.036 12 N HN -0.010 nan 8.380 nan 0.000 0.422 13 V N 0.008 119.954 119.914 0.053 0.000 2.380 13 V HA -0.246 3.877 4.120 0.004 0.000 0.251 13 V C 1.939 177.992 176.094 -0.068 0.000 1.063 13 V CA 1.760 64.046 62.300 -0.024 0.000 1.055 13 V CB -0.864 30.993 31.823 0.057 0.000 0.657 13 V HN 0.543 nan 8.190 nan 0.000 0.455 14 W N 1.024 122.239 121.300 -0.143 0.000 2.402 14 W HA -0.092 4.569 4.660 0.003 0.000 0.286 14 W C 2.134 178.556 176.519 -0.161 0.000 1.221 14 W CA 1.112 58.363 57.345 -0.157 0.000 1.257 14 W CB -0.230 29.178 29.460 -0.087 0.000 1.120 14 W HN 0.397 nan 8.180 nan 0.000 0.551 15 G N 0.874 109.626 108.800 -0.081 0.000 2.479 15 G HA2 -0.279 3.683 3.960 0.004 0.000 0.220 15 G HA3 -0.279 3.683 3.960 0.004 0.000 0.220 15 G C 1.524 176.279 174.900 -0.241 0.000 1.115 15 G CA 0.697 45.718 45.100 -0.131 0.000 0.757 15 G HN 0.261 nan 8.290 nan 0.000 0.560 16 K N 0.003 120.196 120.400 -0.344 0.000 2.243 16 K HA 0.100 4.422 4.320 0.004 0.000 0.201 16 K C 2.409 178.717 176.600 -0.486 0.000 1.051 16 K CA 0.569 56.619 56.287 -0.395 0.000 0.970 16 K CB 0.063 32.183 32.500 -0.634 0.000 0.755 16 K HN 0.263 nan 8.250 nan 0.000 0.465 17 V N 2.244 121.662 119.914 -0.826 0.000 2.453 17 V HA -0.170 3.952 4.120 0.004 0.000 0.247 17 V C 2.109 177.800 176.094 -0.672 0.000 1.048 17 V CA 1.548 63.138 62.300 -1.185 0.000 1.049 17 V CB -0.483 30.267 31.823 -1.789 0.000 0.672 17 V HN 0.272 nan 8.190 nan 0.000 0.457 18 E N 1.229 121.070 120.200 -0.599 0.000 2.058 18 E HA -0.239 4.113 4.350 0.004 0.000 0.194 18 E C 2.410 178.920 176.600 -0.151 0.000 0.997 18 E CA 1.483 57.694 56.400 -0.314 0.000 0.801 18 E CB -0.453 29.116 29.700 -0.218 0.000 0.746 18 E HN 0.566 nan 8.360 nan 0.000 0.450 19 A N 1.374 124.121 122.820 -0.121 0.000 2.042 19 A HA -0.209 4.113 4.320 0.004 0.000 0.222 19 A C 1.073 178.651 177.584 -0.011 0.000 1.167 19 A CA 1.900 53.909 52.037 -0.046 0.000 0.649 19 A CB -0.084 18.900 19.000 -0.027 0.000 0.809 19 A HN 0.228 nan 8.150 nan 0.000 0.457 20 D N -2.099 118.319 120.400 0.030 0.000 2.934 20 D HA 0.184 4.826 4.640 0.004 0.000 0.249 20 D C 0.709 177.070 176.300 0.103 0.000 1.293 20 D CA 0.022 54.038 54.000 0.027 0.000 0.812 20 D CB -0.511 40.261 40.800 -0.046 0.000 1.439 20 D HN 0.289 nan 8.370 nan 0.000 0.555 21 I N -0.272 120.308 120.570 0.017 0.000 2.179 21 I HA -0.045 4.127 4.170 0.004 0.000 0.242 21 I C 1.955 178.066 176.117 -0.010 0.000 1.088 21 I CA 1.488 62.781 61.300 -0.013 0.000 1.357 21 I CB -0.170 37.803 38.000 -0.045 0.000 1.051 21 I HN 0.169 nan 8.210 nan 0.000 0.409 22 A N 1.394 124.199 122.820 -0.026 0.000 1.969 22 A HA 0.076 4.399 4.320 0.004 0.000 0.218 22 A C 2.346 179.887 177.584 -0.071 0.000 1.169 22 A CA 1.491 53.505 52.037 -0.038 0.000 0.635 22 A CB -1.523 17.459 19.000 -0.028 0.000 0.810 22 A HN 0.597 nan 8.150 nan 0.000 0.445 23 G N -0.768 107.966 108.800 -0.109 0.000 2.434 23 G HA2 -0.182 3.780 3.960 0.004 0.000 0.214 23 G HA3 -0.182 3.780 3.960 0.004 0.000 0.214 23 G C 1.341 176.103 174.900 -0.230 0.000 1.202 23 G CA 1.185 46.165 45.100 -0.200 0.000 0.788 23 G HN 0.674 nan 8.290 nan 0.000 0.539 24 H N 0.215 119.210 119.070 -0.124 0.000 2.290 24 H HA -0.028 4.530 4.556 0.003 0.000 0.298 24 H C 2.875 178.135 175.328 -0.115 0.000 1.087 24 H CA 1.488 57.456 56.048 -0.133 0.000 1.291 24 H CB -0.399 29.258 29.762 -0.174 0.000 1.369 24 H HN 0.383 nan 8.280 nan 0.000 0.492 25 G N 0.038 108.839 108.800 0.001 0.000 2.442 25 G HA2 -0.325 3.637 3.960 0.004 0.000 0.219 25 G HA3 -0.325 3.637 3.960 0.004 0.000 0.219 25 G C 1.568 176.412 174.900 -0.093 0.000 1.141 25 G CA 0.829 45.898 45.100 -0.050 0.000 0.763 25 G HN 0.399 nan 8.290 nan 0.000 0.554 26 Q N 0.004 119.746 119.800 -0.096 0.000 2.050 26 Q HA -0.146 4.196 4.340 0.004 0.000 0.202 26 Q C 2.429 178.353 176.000 -0.128 0.000 0.980 26 Q CA 1.853 57.587 55.803 -0.116 0.000 0.840 26 Q CB -0.174 28.502 28.738 -0.104 0.000 0.898 26 Q HN 0.621 nan 8.270 nan 0.000 0.424 27 E N -0.714 119.421 120.200 -0.108 0.000 2.072 27 E HA -0.140 4.212 4.350 0.004 0.000 0.191 27 E C 2.060 178.606 176.600 -0.091 0.000 0.985 27 E CA 1.045 57.390 56.400 -0.092 0.000 0.801 27 E CB 0.073 29.728 29.700 -0.075 0.000 0.750 27 E HN 0.157 nan 8.360 nan 0.000 0.452 28 V N 0.540 120.405 119.914 -0.080 0.000 2.231 28 V HA -0.310 3.812 4.120 0.004 0.000 0.248 28 V C 2.221 178.208 176.094 -0.178 0.000 1.054 28 V CA 1.874 64.128 62.300 -0.076 0.000 1.015 28 V CB -0.331 31.464 31.823 -0.046 0.000 0.638 28 V HN 0.286 nan 8.190 nan 0.000 0.444 29 L N -1.086 119.976 121.223 -0.270 0.000 2.093 29 L HA -0.132 4.210 4.340 0.004 0.000 0.208 29 L C 2.126 178.620 176.870 -0.627 0.000 1.085 29 L CA 1.736 56.235 54.840 -0.568 0.000 0.755 29 L CB -0.522 41.224 42.059 -0.521 0.000 0.904 29 L HN 0.238 nan 8.230 nan 0.000 0.435 30 I N -0.544 119.852 120.570 -0.290 0.000 2.286 30 I HA -0.309 3.863 4.170 0.004 0.000 0.248 30 I C 2.729 178.772 176.117 -0.122 0.000 1.115 30 I CA 1.124 62.344 61.300 -0.133 0.000 1.392 30 I CB -0.168 37.775 38.000 -0.095 0.000 1.065 30 I HN 0.326 nan 8.210 nan 0.000 0.418 31 R N 1.406 121.816 120.500 -0.151 0.000 2.070 31 R HA -0.186 4.156 4.340 0.004 0.000 0.233 31 R C 2.110 178.321 176.300 -0.148 0.000 1.137 31 R CA 1.592 57.602 56.100 -0.150 0.000 0.945 31 R CB -1.458 28.748 30.300 -0.157 0.000 0.845 31 R HN 0.181 nan 8.270 nan 0.000 0.430 32 L N 0.207 121.330 121.223 -0.166 0.000 1.965 32 L HA -0.167 4.175 4.340 0.004 0.000 0.226 32 L C 2.154 179.017 176.870 -0.012 0.000 1.083 32 L CA 2.021 56.798 54.840 -0.105 0.000 0.790 32 L CB -0.971 40.915 42.059 -0.289 0.000 0.898 32 L HN 0.246 nan 8.230 nan 0.000 0.439 33 F N 0.017 119.954 119.950 -0.022 0.000 2.192 33 F HA -0.227 4.302 4.527 0.004 0.000 0.301 33 F C 2.666 178.419 175.800 -0.077 0.000 1.079 33 F CA 1.609 59.586 58.000 -0.038 0.000 1.303 33 F CB -2.153 36.810 39.000 -0.062 0.000 1.024 33 F HN 0.408 nan 8.300 nan 0.000 0.494 34 T N -3.060 111.526 114.554 0.053 0.000 2.852 34 T HA 0.077 4.429 4.350 0.004 0.000 0.256 34 T C 2.379 176.993 174.700 -0.143 0.000 1.038 34 T CA 0.975 63.051 62.100 -0.041 0.000 1.141 34 T CB -1.135 67.699 68.868 -0.057 0.000 0.869 34 T HN 0.244 nan 8.240 nan 0.000 0.439 35 G N 0.582 109.232 108.800 -0.252 0.000 2.484 35 G HA2 -0.022 3.940 3.960 0.004 0.000 0.218 35 G HA3 -0.022 3.940 3.960 0.004 0.000 0.218 35 G C 0.602 174.957 174.900 -0.909 0.000 1.130 35 G CA 0.205 44.985 45.100 -0.533 0.000 0.784 35 G HN 0.701 nan 8.290 nan 0.000 0.543 36 H N -0.580 118.375 119.070 -0.192 0.000 2.490 36 H HA 0.192 4.749 4.556 0.002 0.000 0.230 36 H C -2.023 173.271 175.328 -0.057 0.000 1.417 36 H CA -1.400 54.516 56.048 -0.221 0.000 1.449 36 H CB 1.614 31.085 29.762 -0.486 0.000 1.649 36 H HN 0.066 nan 8.280 nan 0.000 0.519 37 P HA -0.263 nan 4.420 nan 0.000 0.218 37 P C 1.814 179.166 177.300 0.087 0.000 1.147 37 P CA 1.494 64.626 63.100 0.054 0.000 0.827 37 P CB 0.398 32.112 31.700 0.024 0.000 0.778 38 E N -0.404 119.863 120.200 0.112 0.000 2.204 38 E HA -0.160 4.192 4.350 0.004 0.000 0.194 38 E C 1.464 178.143 176.600 0.132 0.000 0.989 38 E CA 2.055 58.546 56.400 0.151 0.000 0.824 38 E CB -1.674 28.170 29.700 0.240 0.000 0.756 38 E HN 0.325 nan 8.360 nan 0.000 0.477 39 T N 0.374 114.961 114.554 0.055 0.000 2.821 39 T HA -0.109 4.243 4.350 0.004 0.000 0.267 39 T C 2.122 177.020 174.700 0.330 0.000 1.046 39 T CA 1.024 63.154 62.100 0.050 0.000 1.139 39 T CB -0.649 68.240 68.868 0.035 0.000 0.871 39 T HN 0.152 nan 8.240 nan 0.000 0.454 40 L N 0.791 122.150 121.223 0.226 0.000 2.349 40 L HA 0.008 4.350 4.340 0.004 0.000 0.220 40 L C 2.244 179.155 176.870 0.069 0.000 1.130 40 L CA 1.434 56.230 54.840 -0.073 0.000 0.791 40 L CB -0.350 41.503 42.059 -0.344 0.000 0.918 40 L HN 0.133 nan 8.230 nan 0.000 0.444 41 E N -0.445 119.821 120.200 0.110 0.000 2.371 41 E HA -0.083 4.269 4.350 0.004 0.000 0.194 41 E C 1.617 178.263 176.600 0.076 0.000 1.012 41 E CA 0.539 56.991 56.400 0.087 0.000 0.860 41 E CB 0.130 29.885 29.700 0.093 0.000 0.811 41 E HN 0.366 nan 8.360 nan 0.000 0.502 42 K N -0.374 120.074 120.400 0.081 0.000 2.487 42 K HA 0.072 4.394 4.320 0.004 0.000 0.192 42 K C -0.474 175.947 176.600 -0.297 0.000 1.027 42 K CA 0.152 56.396 56.287 -0.071 0.000 1.054 42 K CB 0.297 32.765 32.500 -0.053 0.000 0.824 42 K HN 0.078 nan 8.250 nan 0.000 0.510 43 F N 1.276 121.192 119.950 -0.057 0.000 2.325 43 F HA 0.161 4.690 4.527 0.003 0.000 0.369 43 F C 0.808 176.490 175.800 -0.196 0.000 1.095 43 F CA -0.822 57.067 58.000 -0.184 0.000 1.082 43 F CB 1.159 40.026 39.000 -0.222 0.000 1.289 43 F HN -0.126 nan 8.300 nan 0.000 0.462 44 D N 1.746 122.114 120.400 -0.053 0.000 2.350 44 D HA -0.107 4.535 4.640 0.004 0.000 0.216 44 D C 1.942 178.191 176.300 -0.085 0.000 0.968 44 D CA 0.895 54.864 54.000 -0.051 0.000 0.894 44 D CB 0.243 41.010 40.800 -0.056 0.000 0.909 44 D HN 0.517 nan 8.370 nan 0.000 0.520 45 K N -0.385 119.883 120.400 -0.220 0.000 2.116 45 K HA -0.034 4.288 4.320 0.004 0.000 0.203 45 K C 0.424 176.772 176.600 -0.420 0.000 1.052 45 K CA 0.748 56.745 56.287 -0.483 0.000 0.952 45 K CB 0.232 32.121 32.500 -1.019 0.000 0.729 45 K HN 0.035 nan 8.250 nan 0.000 0.446 46 F N 0.457 120.427 119.950 0.032 0.000 2.791 46 F HA 0.214 4.743 4.527 0.003 0.000 0.316 46 F C 1.000 176.650 175.800 -0.250 0.000 1.134 46 F CA -0.673 57.210 58.000 -0.195 0.000 1.222 46 F CB 0.267 39.006 39.000 -0.436 0.000 1.034 46 F HN -0.103 nan 8.300 nan 0.000 0.516 47 K N 0.776 121.218 120.400 0.070 0.000 2.283 47 K HA -0.162 4.161 4.320 0.004 0.000 0.202 47 K C 1.710 178.329 176.600 0.032 0.000 1.048 47 K CA 1.795 58.098 56.287 0.027 0.000 0.948 47 K CB -0.612 31.918 32.500 0.050 0.000 0.742 47 K HN 0.424 nan 8.250 nan 0.000 0.458 48 H N 1.740 120.810 119.070 0.000 0.000 2.372 48 H HA 0.053 4.612 4.556 0.004 0.000 0.301 48 H C 0.769 176.099 175.328 0.003 0.000 1.065 48 H CA 0.014 56.065 56.048 0.005 0.000 1.364 48 H CB -0.880 28.890 29.762 0.013 0.000 1.406 48 H HN 0.074 nan 8.280 nan 0.000 0.521 49 L N 2.812 123.675 121.223 -0.601 0.000 2.745 49 L HA -0.037 4.305 4.340 0.004 0.000 0.273 49 L C 1.190 177.957 176.870 -0.172 0.000 1.156 49 L CA 0.138 54.751 54.840 -0.379 0.000 0.982 49 L CB 0.398 42.207 42.059 -0.417 0.000 1.295 49 L HN 0.256 nan 8.230 nan 0.000 0.483 50 K N 1.529 121.875 120.400 -0.090 0.000 2.063 50 K HA 0.043 4.365 4.320 0.004 0.000 0.204 50 K C 1.043 177.615 176.600 -0.047 0.000 1.039 50 K CA 0.806 57.063 56.287 -0.050 0.000 0.957 50 K CB -0.079 32.409 32.500 -0.020 0.000 0.764 50 K HN 0.719 nan 8.250 nan 0.000 0.447 51 T N -0.182 114.347 114.554 -0.042 0.000 2.868 51 T HA 0.047 4.399 4.350 0.004 0.000 0.292 51 T C 1.131 175.805 174.700 -0.044 0.000 1.028 51 T CA -0.449 61.630 62.100 -0.035 0.000 1.059 51 T CB 1.867 70.721 68.868 -0.025 0.000 0.991 51 T HN 0.304 nan 8.240 nan 0.000 0.531 52 E N 0.823 121.001 120.200 -0.036 0.000 2.158 52 E HA -0.012 4.341 4.350 0.004 0.000 0.191 52 E C 2.189 178.764 176.600 -0.042 0.000 0.982 52 E CA 0.816 57.193 56.400 -0.037 0.000 0.823 52 E CB -0.557 29.123 29.700 -0.035 0.000 0.766 52 E HN 0.792 nan 8.360 nan 0.000 0.468 53 A N 1.212 124.011 122.820 -0.036 0.000 1.873 53 A HA -0.202 4.120 4.320 0.004 0.000 0.215 53 A C 2.060 179.623 177.584 -0.034 0.000 1.186 53 A CA 1.593 53.611 52.037 -0.032 0.000 0.616 53 A CB -0.637 18.349 19.000 -0.024 0.000 0.823 53 A HN 0.383 nan 8.150 nan 0.000 0.442 54 E N -0.919 119.260 120.200 -0.034 0.000 2.267 54 E HA -0.146 4.206 4.350 0.004 0.000 0.197 54 E C 1.951 178.515 176.600 -0.060 0.000 0.998 54 E CA 1.080 57.460 56.400 -0.033 0.000 0.830 54 E CB -0.144 29.536 29.700 -0.034 0.000 0.751 54 E HN 0.641 nan 8.360 nan 0.000 0.491 55 M N -0.652 118.902 119.600 -0.077 0.000 2.287 55 M HA -0.055 4.427 4.480 0.004 0.000 0.266 55 M C 2.010 178.254 176.300 -0.093 0.000 1.079 55 M CA 0.995 56.232 55.300 -0.105 0.000 1.146 55 M CB 0.040 32.590 32.600 -0.083 0.000 1.374 55 M HN -0.078 nan 8.290 nan 0.000 0.435 56 K N 0.579 120.939 120.400 -0.067 0.000 2.103 56 K HA 0.026 4.348 4.320 0.004 0.000 0.204 56 K C 1.930 178.501 176.600 -0.048 0.000 1.052 56 K CA 1.191 57.442 56.287 -0.061 0.000 0.945 56 K CB -0.079 32.391 32.500 -0.050 0.000 0.722 56 K HN 0.224 nan 8.250 nan 0.000 0.443 57 A N 0.682 123.481 122.820 -0.035 0.000 2.119 57 A HA -0.030 4.292 4.320 0.004 0.000 0.217 57 A C 1.115 178.695 177.584 -0.006 0.000 1.153 57 A CA 0.540 52.567 52.037 -0.017 0.000 0.692 57 A CB -0.057 18.940 19.000 -0.006 0.000 0.799 57 A HN 0.166 nan 8.150 nan 0.000 0.458 58 S N 0.126 115.815 115.700 -0.018 0.000 2.465 58 S HA 0.258 4.731 4.470 0.004 0.000 0.279 58 S C 0.680 175.276 174.600 -0.008 0.000 1.201 58 S CA -0.550 57.653 58.200 0.005 0.000 1.053 58 S CB 0.426 63.627 63.200 0.002 0.000 0.953 58 S HN 0.376 nan 8.310 nan 0.000 0.488 59 E N 3.345 123.565 120.200 0.033 0.000 2.371 59 E HA -0.049 4.303 4.350 0.004 0.000 0.194 59 E C 0.926 177.575 176.600 0.083 0.000 1.012 59 E CA 0.326 56.749 56.400 0.039 0.000 0.860 59 E CB -0.041 29.686 29.700 0.045 0.000 0.811 59 E HN 0.703 nan 8.360 nan 0.000 0.502 60 D N 0.782 121.267 120.400 0.141 0.000 2.097 60 D HA -0.127 4.515 4.640 0.004 0.000 0.195 60 D C 1.853 178.327 176.300 0.290 0.000 0.989 60 D CA 0.450 54.621 54.000 0.285 0.000 0.827 60 D CB 0.074 41.134 40.800 0.433 0.000 0.966 60 D HN 0.093 nan 8.370 nan 0.000 0.456 61 L N 1.143 122.336 121.223 -0.050 0.000 2.201 61 L HA -0.075 4.267 4.340 0.004 0.000 0.212 61 L C 2.070 178.880 176.870 -0.100 0.000 1.105 61 L CA 1.561 56.141 54.840 -0.434 0.000 0.775 61 L CB -0.489 41.118 42.059 -0.753 0.000 0.913 61 L HN -0.084 nan 8.230 nan 0.000 0.440 62 K N -0.417 119.964 120.400 -0.032 0.000 2.001 62 K HA -0.230 4.092 4.320 0.004 0.000 0.208 62 K C 2.246 178.872 176.600 0.042 0.000 1.048 62 K CA 1.476 57.756 56.287 -0.013 0.000 0.932 62 K CB -0.078 32.414 32.500 -0.013 0.000 0.715 62 K HN 0.257 nan 8.250 nan 0.000 0.437 63 K N -0.077 120.383 120.400 0.100 0.000 2.020 63 K HA -0.258 4.064 4.320 0.004 0.000 0.212 63 K C 2.255 178.975 176.600 0.200 0.000 1.050 63 K CA 1.983 58.354 56.287 0.141 0.000 0.929 63 K CB -0.432 32.172 32.500 0.173 0.000 0.714 63 K HN 0.206 nan 8.250 nan 0.000 0.443 64 Y N 0.933 121.331 120.300 0.162 0.000 2.242 64 Y HA -0.030 4.522 4.550 0.003 0.000 0.291 64 Y C 2.043 178.023 175.900 0.134 0.000 1.137 64 Y CA 1.689 59.909 58.100 0.200 0.000 1.181 64 Y CB -0.847 37.820 38.460 0.346 0.000 0.989 64 Y HN 0.184 nan 8.280 nan 0.000 0.527 65 G N -0.744 108.047 108.800 -0.016 0.000 2.507 65 G HA2 -0.315 3.648 3.960 0.004 0.000 0.221 65 G HA3 -0.315 3.648 3.960 0.004 0.000 0.221 65 G C 1.586 176.423 174.900 -0.104 0.000 1.119 65 G CA 1.670 46.692 45.100 -0.129 0.000 0.751 65 G HN 0.466 nan 8.290 nan 0.000 0.574 66 T N 0.392 114.925 114.554 -0.035 0.000 2.770 66 T HA -0.044 4.309 4.350 0.004 0.000 0.263 66 T C 2.530 177.229 174.700 -0.001 0.000 1.039 66 T CA 0.962 63.059 62.100 -0.004 0.000 1.142 66 T CB -0.280 68.607 68.868 0.031 0.000 0.868 66 T HN 0.057 nan 8.240 nan 0.000 0.435 67 V N 1.648 121.564 119.914 0.005 0.000 2.255 67 V HA -0.199 3.923 4.120 0.004 0.000 0.247 67 V C 2.666 178.745 176.094 -0.024 0.000 1.051 67 V CA 1.528 63.850 62.300 0.037 0.000 1.018 67 V CB -0.818 31.090 31.823 0.142 0.000 0.641 67 V HN 0.304 nan 8.190 nan 0.000 0.445 68 V N 0.030 119.831 119.914 -0.190 0.000 2.215 68 V HA -0.337 3.785 4.120 0.004 0.000 0.249 68 V C 2.232 178.299 176.094 -0.044 0.000 1.054 68 V CA 2.589 64.772 62.300 -0.196 0.000 1.012 68 V CB -0.758 30.817 31.823 -0.414 0.000 0.639 68 V HN 0.475 nan 8.190 nan 0.000 0.448 69 L N -0.330 120.889 121.223 -0.006 0.000 2.362 69 L HA -0.116 4.226 4.340 0.004 0.000 0.219 69 L C 2.407 179.403 176.870 0.209 0.000 1.134 69 L CA 1.397 56.318 54.840 0.134 0.000 0.807 69 L CB -0.877 41.246 42.059 0.106 0.000 0.927 69 L HN 0.425 nan 8.230 nan 0.000 0.447 70 T N -0.431 114.193 114.554 0.117 0.000 2.937 70 T HA 0.037 4.389 4.350 0.004 0.000 0.260 70 T C 2.089 176.847 174.700 0.095 0.000 1.051 70 T CA 0.975 63.151 62.100 0.127 0.000 1.141 70 T CB 0.062 68.980 68.868 0.084 0.000 0.879 70 T HN 0.401 nan 8.240 nan 0.000 0.459 71 A N 1.538 124.397 122.820 0.064 0.000 1.898 71 A HA 0.051 4.373 4.320 0.004 0.000 0.216 71 A C 2.204 179.785 177.584 -0.005 0.000 1.181 71 A CA 1.064 53.128 52.037 0.045 0.000 0.620 71 A CB -0.796 18.242 19.000 0.064 0.000 0.819 71 A HN 0.376 nan 8.150 nan 0.000 0.442 72 L N 0.318 121.516 121.223 -0.041 0.000 1.989 72 L HA -0.054 4.288 4.340 0.004 0.000 0.211 72 L C 2.425 179.095 176.870 -0.333 0.000 1.071 72 L CA 2.505 57.215 54.840 -0.217 0.000 0.749 72 L CB -1.216 40.700 42.059 -0.239 0.000 0.890 72 L HN 0.308 nan 8.230 nan 0.000 0.431 73 G N -1.116 107.580 108.800 -0.173 0.000 2.469 73 G HA2 -0.264 3.698 3.960 0.004 0.000 0.219 73 G HA3 -0.264 3.698 3.960 0.004 0.000 0.219 73 G C 1.537 176.328 174.900 -0.182 0.000 1.150 73 G CA 0.709 45.672 45.100 -0.228 0.000 0.763 73 G HN 0.636 nan 8.290 nan 0.000 0.561 74 G N 0.924 109.689 108.800 -0.058 0.000 2.440 74 G HA2 -0.197 3.765 3.960 0.004 0.000 0.218 74 G HA3 -0.197 3.765 3.960 0.004 0.000 0.218 74 G C 1.781 176.636 174.900 -0.075 0.000 1.154 74 G CA 0.891 45.969 45.100 -0.036 0.000 0.767 74 G HN 0.457 nan 8.290 nan 0.000 0.552 75 I N 0.307 120.817 120.570 -0.100 0.000 2.286 75 I HA -0.057 4.115 4.170 0.004 0.000 0.245 75 I C 2.620 178.665 176.117 -0.119 0.000 1.104 75 I CA 0.492 61.752 61.300 -0.067 0.000 1.397 75 I CB -0.114 37.862 38.000 -0.040 0.000 1.072 75 I HN 0.117 nan 8.210 nan 0.000 0.417 76 L N 0.461 121.525 121.223 -0.264 0.000 2.131 76 L HA -0.199 4.143 4.340 0.004 0.000 0.210 76 L C 2.390 179.017 176.870 -0.405 0.000 1.092 76 L CA 1.227 55.881 54.840 -0.311 0.000 0.759 76 L CB -0.631 41.149 42.059 -0.465 0.000 0.903 76 L HN 0.216 nan 8.230 nan 0.000 0.435 77 K N -0.083 120.135 120.400 -0.303 0.000 2.283 77 K HA -0.097 4.225 4.320 0.004 0.000 0.202 77 K C 1.838 178.272 176.600 -0.277 0.000 1.048 77 K CA 0.596 56.735 56.287 -0.246 0.000 0.948 77 K CB -0.020 32.404 32.500 -0.127 0.000 0.742 77 K HN 0.200 nan 8.250 nan 0.000 0.458 78 K N 1.145 121.389 120.400 -0.260 0.000 2.366 78 K HA -0.020 4.302 4.320 0.004 0.000 0.198 78 K C 0.190 176.532 176.600 -0.431 0.000 1.044 78 K CA 0.358 56.520 56.287 -0.208 0.000 0.973 78 K CB 0.055 32.519 32.500 -0.059 0.000 0.767 78 K HN 0.101 nan 8.250 nan 0.000 0.475 79 K N -0.519 119.385 120.400 -0.826 0.000 3.096 79 K HA -0.243 4.079 4.320 0.004 0.000 0.266 79 K C 0.591 176.618 176.600 -0.955 0.000 1.043 79 K CA 0.275 55.643 56.287 -1.530 0.000 0.758 79 K CB -1.768 29.982 32.500 -1.250 0.000 1.260 79 K HN 0.505 nan 8.250 nan 0.000 0.481 80 G N -0.598 107.882 108.800 -0.534 0.000 2.234 80 G HA2 -0.321 3.641 3.960 0.004 0.000 0.235 80 G HA3 -0.321 3.641 3.960 0.004 0.000 0.235 80 G C 0.031 174.524 174.900 -0.678 0.000 0.997 80 G CA 0.365 45.207 45.100 -0.431 0.000 0.623 80 G HN 0.636 nan 8.290 nan 0.000 0.514 81 H N 1.128 119.998 119.070 -0.334 0.000 2.713 81 H HA 0.337 4.896 4.556 0.005 0.000 0.294 81 H C 1.364 176.593 175.328 -0.166 0.000 1.366 81 H CA 0.322 56.229 56.048 -0.236 0.000 1.139 81 H CB -0.432 29.241 29.762 -0.148 0.000 1.487 81 H HN 0.764 nan 8.280 nan 0.000 0.504 82 H N -0.605 118.487 119.070 0.037 0.000 2.550 82 H HA 0.126 4.684 4.556 0.003 0.000 0.304 82 H C 0.161 175.505 175.328 0.027 0.000 1.086 82 H CA -0.268 55.792 56.048 0.021 0.000 1.089 82 H CB 0.358 30.127 29.762 0.013 0.000 1.528 82 H HN 0.338 nan 8.280 nan 0.000 0.539 83 E N 1.866 122.162 120.200 0.159 0.000 2.077 83 E HA -0.132 4.221 4.350 0.004 0.000 0.193 83 E C 2.426 179.087 176.600 0.101 0.000 0.989 83 E CA 1.363 57.844 56.400 0.135 0.000 0.800 83 E CB -0.205 29.534 29.700 0.066 0.000 0.746 83 E HN 0.604 nan 8.360 nan 0.000 0.452 84 A N 1.066 123.936 122.820 0.083 0.000 1.877 84 A HA -0.220 4.102 4.320 0.004 0.000 0.216 84 A C 1.944 179.566 177.584 0.062 0.000 1.186 84 A CA 1.784 53.856 52.037 0.060 0.000 0.620 84 A CB -0.440 18.588 19.000 0.047 0.000 0.822 84 A HN 0.143 nan 8.150 nan 0.000 0.443 85 E N -0.658 119.590 120.200 0.079 0.000 2.112 85 E HA -0.011 4.341 4.350 0.004 0.000 0.190 85 E C 1.868 178.493 176.600 0.042 0.000 0.979 85 E CA 0.690 57.128 56.400 0.064 0.000 0.814 85 E CB -0.339 29.402 29.700 0.070 0.000 0.762 85 E HN 0.512 nan 8.360 nan 0.000 0.460 86 L N 0.958 122.199 121.223 0.031 0.000 2.027 86 L HA -0.133 4.209 4.340 0.004 0.000 0.206 86 L C 2.176 179.028 176.870 -0.029 0.000 1.074 86 L CA 1.651 56.463 54.840 -0.047 0.000 0.745 86 L CB -0.207 41.806 42.059 -0.076 0.000 0.898 86 L HN -0.020 nan 8.230 nan 0.000 0.433 87 K N -0.143 120.265 120.400 0.013 0.000 2.000 87 K HA -0.202 4.120 4.320 0.004 0.000 0.218 87 K C -0.441 176.180 176.600 0.035 0.000 1.053 87 K CA 2.378 58.679 56.287 0.024 0.000 0.946 87 K CB -1.441 31.079 32.500 0.032 0.000 0.723 87 K HN 0.296 nan 8.250 nan 0.000 0.446 88 P HA -0.185 nan 4.420 nan 0.000 0.216 88 P C 1.532 178.883 177.300 0.086 0.000 1.150 88 P CA 1.219 64.352 63.100 0.055 0.000 0.843 88 P CB -0.015 31.719 31.700 0.058 0.000 0.787 89 L N -0.861 120.414 121.223 0.087 0.000 2.240 89 L HA 0.077 4.419 4.340 0.004 0.000 0.211 89 L C 2.588 179.539 176.870 0.134 0.000 1.106 89 L CA 1.291 56.205 54.840 0.124 0.000 0.793 89 L CB -1.434 40.646 42.059 0.035 0.000 0.927 89 L HN -0.097 nan 8.230 nan 0.000 0.446 90 A N -1.012 121.855 122.820 0.079 0.000 1.872 90 A HA -0.193 4.129 4.320 0.004 0.000 0.214 90 A C 2.113 179.816 177.584 0.199 0.000 1.187 90 A CA 1.309 53.438 52.037 0.153 0.000 0.614 90 A CB -0.355 18.695 19.000 0.083 0.000 0.826 90 A HN 0.524 nan 8.150 nan 0.000 0.442 91 Q N 0.351 120.200 119.800 0.081 0.000 2.050 91 Q HA -0.147 4.195 4.340 0.004 0.000 0.202 91 Q C 2.402 178.360 176.000 -0.070 0.000 0.980 91 Q CA 2.070 57.866 55.803 -0.012 0.000 0.840 91 Q CB -0.495 28.231 28.738 -0.020 0.000 0.898 91 Q HN 0.749 nan 8.270 nan 0.000 0.424 92 S N 0.519 116.218 115.700 -0.001 0.000 2.356 92 S HA -0.225 4.247 4.470 0.004 0.000 0.223 92 S C 1.704 176.205 174.600 -0.164 0.000 1.032 92 S CA 1.365 59.505 58.200 -0.100 0.000 1.005 92 S CB -0.452 62.769 63.200 0.035 0.000 0.867 92 S HN 0.415 nan 8.310 nan 0.000 0.449 93 H N 1.225 120.325 119.070 0.050 0.000 2.491 93 H HA 0.400 4.958 4.556 0.004 0.000 0.290 93 H C 2.176 177.430 175.328 -0.124 0.000 1.050 93 H CA 0.972 57.120 56.048 0.168 0.000 1.309 93 H CB -0.366 29.579 29.762 0.305 0.000 1.392 93 H HN 0.601 nan 8.280 nan 0.000 0.554 94 A N -0.904 121.741 122.820 -0.292 0.000 1.878 94 A HA -0.080 4.242 4.320 0.004 0.000 0.215 94 A C 2.402 179.431 177.584 -0.925 0.000 1.310 94 A CA 1.397 52.818 52.037 -1.028 0.000 0.612 94 A CB -0.976 17.446 19.000 -0.964 0.000 0.989 94 A HN 0.380 nan 8.150 nan 0.000 0.472 95 T N -1.383 112.850 114.554 -0.536 0.000 2.867 95 T HA -0.069 4.283 4.350 0.004 0.000 0.268 95 T C 1.903 176.400 174.700 -0.338 0.000 1.057 95 T CA 1.997 63.871 62.100 -0.378 0.000 1.136 95 T CB -0.162 68.564 68.868 -0.236 0.000 0.874 95 T HN 0.432 nan 8.240 nan 0.000 0.466 96 K N -1.199 118.959 120.400 -0.404 0.000 2.157 96 K HA 0.086 4.408 4.320 0.004 0.000 0.207 96 K C 2.283 178.642 176.600 -0.402 0.000 1.030 96 K CA 0.337 56.374 56.287 -0.416 0.000 0.965 96 K CB 0.046 32.235 32.500 -0.518 0.000 0.877 96 K HN 0.342 nan 8.250 nan 0.000 0.460 97 H N 1.519 120.432 119.070 -0.262 0.000 2.495 97 H HA 0.060 4.618 4.556 0.003 0.000 0.287 97 H C -0.064 175.144 175.328 -0.201 0.000 1.033 97 H CA 0.688 56.571 56.048 -0.275 0.000 1.307 97 H CB 0.127 29.634 29.762 -0.425 0.000 1.401 97 H HN 0.094 nan 8.280 nan 0.000 0.555 98 K N 0.786 121.060 120.400 -0.209 0.000 4.387 98 K HA -0.135 4.187 4.320 0.004 0.000 0.290 98 K C -0.774 175.914 176.600 0.147 0.000 0.936 98 K CA 0.295 56.456 56.287 -0.210 0.000 0.890 98 K CB -1.343 31.149 32.500 -0.014 0.000 1.617 98 K HN 0.269 nan 8.250 nan 0.000 0.437 99 I N 2.132 122.800 120.570 0.164 0.000 2.330 99 I HA 0.213 4.386 4.170 0.004 0.000 0.286 99 I C -2.041 174.459 176.117 0.639 0.000 1.025 99 I CA -2.892 58.658 61.300 0.416 0.000 1.197 99 I CB 0.796 39.071 38.000 0.458 0.000 1.358 99 I HN -0.051 nan 8.210 nan 0.000 0.467 100 P HA 0.112 nan 4.420 nan 0.000 0.263 100 P C 1.420 178.809 177.300 0.149 0.000 1.195 100 P CA -0.241 62.889 63.100 0.050 0.000 0.762 100 P CB 0.920 32.328 31.700 -0.488 0.000 0.799 101 I N 2.842 123.554 120.570 0.237 0.000 2.462 101 I HA -0.263 3.909 4.170 0.004 0.000 0.259 101 I C 1.770 177.864 176.117 -0.039 0.000 1.156 101 I CA 1.920 63.260 61.300 0.066 0.000 1.417 101 I CB -0.606 37.404 38.000 0.016 0.000 1.088 101 I HN 0.427 nan 8.210 nan 0.000 0.442 102 K N -0.194 120.129 120.400 -0.128 0.000 2.305 102 K HA -0.137 4.185 4.320 0.004 0.000 0.199 102 K C 1.878 178.274 176.600 -0.340 0.000 1.047 102 K CA 0.935 57.041 56.287 -0.302 0.000 0.976 102 K CB -0.146 32.110 32.500 -0.407 0.000 0.765 102 K HN 0.101 nan 8.250 nan 0.000 0.474 103 Y N 0.278 120.462 120.300 -0.192 0.000 2.439 103 Y HA 0.040 4.592 4.550 0.002 0.000 0.292 103 Y C 1.507 177.471 175.900 0.107 0.000 1.130 103 Y CA 0.453 58.571 58.100 0.029 0.000 1.254 103 Y CB -0.158 38.431 38.460 0.215 0.000 1.000 103 Y HN 0.012 nan 8.280 nan 0.000 0.554 104 L N -0.503 120.848 121.223 0.212 0.000 2.492 104 L HA -0.043 4.299 4.340 0.004 0.000 0.223 104 L C 2.266 179.217 176.870 0.136 0.000 1.132 104 L CA 0.724 55.676 54.840 0.185 0.000 0.850 104 L CB -0.008 42.120 42.059 0.115 0.000 0.966 104 L HN 0.133 nan 8.230 nan 0.000 0.454 105 E N -0.602 119.624 120.200 0.044 0.000 2.127 105 E HA -0.120 4.233 4.350 0.004 0.000 0.191 105 E C 2.023 178.706 176.600 0.138 0.000 0.964 105 E CA 0.426 56.844 56.400 0.029 0.000 0.832 105 E CB 0.117 29.764 29.700 -0.089 0.000 0.790 105 E HN 0.241 nan 8.360 nan 0.000 0.465 106 F N 1.643 121.623 119.950 0.051 0.000 2.026 106 F HA -0.206 4.321 4.527 0.001 0.000 0.296 106 F C 2.494 178.324 175.800 0.051 0.000 1.133 106 F CA 1.116 59.101 58.000 -0.024 0.000 1.188 106 F CB -1.036 37.810 39.000 -0.257 0.000 0.968 106 F HN 0.105 nan 8.300 nan 0.000 0.476 107 I N -1.059 119.672 120.570 0.267 0.000 2.286 107 I HA -0.302 3.870 4.170 0.004 0.000 0.248 107 I C 2.462 178.661 176.117 0.137 0.000 1.115 107 I CA 1.257 62.656 61.300 0.165 0.000 1.392 107 I CB -0.307 37.786 38.000 0.156 0.000 1.065 107 I HN 0.023 nan 8.210 nan 0.000 0.418 108 S N 0.505 116.293 115.700 0.146 0.000 2.400 108 S HA -0.208 4.264 4.470 0.004 0.000 0.232 108 S C 1.436 176.117 174.600 0.135 0.000 1.025 108 S CA 1.744 60.013 58.200 0.115 0.000 0.993 108 S CB -0.316 62.957 63.200 0.121 0.000 0.808 108 S HN 0.551 nan 8.310 nan 0.000 0.478 109 D N 0.767 121.267 120.400 0.167 0.000 2.249 109 D HA 0.197 4.839 4.640 0.004 0.000 0.205 109 D C 2.023 178.436 176.300 0.188 0.000 0.962 109 D CA 0.825 54.937 54.000 0.187 0.000 0.860 109 D CB -0.370 40.557 40.800 0.211 0.000 0.955 109 D HN 0.357 nan 8.370 nan 0.000 0.505 110 A N 0.772 123.684 122.820 0.152 0.000 1.877 110 A HA -0.135 4.187 4.320 0.004 0.000 0.216 110 A C 2.264 179.930 177.584 0.138 0.000 1.186 110 A CA 0.874 52.976 52.037 0.109 0.000 0.620 110 A CB -0.734 18.298 19.000 0.053 0.000 0.822 110 A HN 0.144 nan 8.150 nan 0.000 0.443 111 I N -0.261 120.381 120.570 0.120 0.000 2.052 111 I HA -0.315 3.857 4.170 0.004 0.000 0.235 111 I C 2.343 178.545 176.117 0.141 0.000 1.046 111 I CA 1.845 63.210 61.300 0.109 0.000 1.308 111 I CB -0.403 37.653 38.000 0.093 0.000 1.031 111 I HN 0.312 nan 8.210 nan 0.000 0.395 112 I N -0.160 120.533 120.570 0.205 0.000 2.229 112 I HA -0.418 3.755 4.170 0.004 0.000 0.250 112 I C 2.603 178.970 176.117 0.416 0.000 1.096 112 I CA 2.034 63.537 61.300 0.338 0.000 1.358 112 I CB -0.606 37.590 38.000 0.326 0.000 1.047 112 I HN 0.379 nan 8.210 nan 0.000 0.422 113 H N 0.187 119.403 119.070 0.242 0.000 2.307 113 H HA -0.102 4.455 4.556 0.002 0.000 0.303 113 H C 2.191 177.623 175.328 0.175 0.000 1.073 113 H CA 1.867 58.044 56.048 0.215 0.000 1.338 113 H CB -0.049 29.785 29.762 0.119 0.000 1.389 113 H HN 0.025 nan 8.280 nan 0.000 0.503 114 V N 0.780 120.844 119.914 0.250 0.000 2.332 114 V HA -0.269 3.853 4.120 0.004 0.000 0.248 114 V C 2.641 178.742 176.094 0.011 0.000 1.055 114 V CA 1.909 64.286 62.300 0.129 0.000 1.038 114 V CB -0.696 31.194 31.823 0.112 0.000 0.651 114 V HN 0.397 nan 8.190 nan 0.000 0.450 115 L N -1.043 120.166 121.223 -0.024 0.000 2.127 115 L HA -0.207 4.135 4.340 0.004 0.000 0.211 115 L C 2.550 179.363 176.870 -0.095 0.000 1.089 115 L CA 1.549 56.275 54.840 -0.190 0.000 0.757 115 L CB -0.646 40.956 42.059 -0.761 0.000 0.899 115 L HN 0.449 nan 8.230 nan 0.000 0.434 116 H N -1.857 117.255 119.070 0.070 0.000 2.276 116 H HA -0.090 4.469 4.556 0.004 0.000 0.307 116 H C 2.524 177.820 175.328 -0.054 0.000 1.061 116 H CA 1.714 57.813 56.048 0.086 0.000 1.336 116 H CB -0.358 29.426 29.762 0.037 0.000 1.396 116 H HN 0.290 nan 8.280 nan 0.000 0.503 117 S N 0.622 116.302 115.700 -0.034 0.000 2.387 117 S HA -0.215 4.257 4.470 0.004 0.000 0.230 117 S C 2.133 176.667 174.600 -0.109 0.000 1.035 117 S CA 2.069 60.217 58.200 -0.087 0.000 1.014 117 S CB -0.017 63.115 63.200 -0.113 0.000 0.836 117 S HN 0.321 nan 8.310 nan 0.000 0.466 118 K N -0.120 120.164 120.400 -0.195 0.000 2.243 118 K HA 0.039 4.361 4.320 0.004 0.000 0.201 118 K C 0.162 176.434 176.600 -0.547 0.000 1.051 118 K CA 0.797 56.836 56.287 -0.415 0.000 0.970 118 K CB 0.110 32.283 32.500 -0.546 0.000 0.755 118 K HN 0.552 nan 8.250 nan 0.000 0.465 119 H N 0.293 119.354 119.070 -0.015 0.000 2.439 119 H HA 0.247 4.804 4.556 0.003 0.000 0.228 119 H C -2.631 172.721 175.328 0.041 0.000 1.423 119 H CA -2.322 53.721 56.048 -0.008 0.000 1.386 119 H CB 0.913 30.644 29.762 -0.051 0.000 1.641 119 H HN 0.059 nan 8.280 nan 0.000 0.508 120 P HA 0.175 nan 4.420 nan 0.000 0.271 120 P C 1.167 178.537 177.300 0.118 0.000 1.380 120 P CA 0.687 63.867 63.100 0.133 0.000 0.992 120 P CB 0.497 32.241 31.700 0.073 0.000 1.230 121 G N 3.439 112.324 108.800 0.142 0.000 2.229 121 G HA2 -0.163 3.799 3.960 0.004 0.000 0.189 121 G HA3 -0.163 3.799 3.960 0.004 0.000 0.189 121 G C 0.289 175.245 174.900 0.093 0.000 1.000 121 G CA 0.120 45.280 45.100 0.100 0.000 0.663 121 G HN 0.532 nan 8.290 nan 0.000 0.493 122 D N -0.665 119.806 120.400 0.118 0.000 2.479 122 D HA 0.349 4.991 4.640 0.004 0.000 0.218 122 D C 0.237 176.619 176.300 0.136 0.000 1.177 122 D CA -0.682 53.372 54.000 0.090 0.000 0.830 122 D CB -0.037 40.795 40.800 0.053 0.000 1.014 122 D HN 0.208 nan 8.370 nan 0.000 0.503 123 F N 2.493 122.408 119.950 -0.058 0.000 2.389 123 F HA 0.606 5.137 4.527 0.007 0.000 0.327 123 F C 0.691 176.452 175.800 -0.065 0.000 1.204 123 F CA -1.557 56.359 58.000 -0.139 0.000 1.209 123 F CB 0.349 39.153 39.000 -0.327 0.000 1.460 123 F HN -0.059 nan 8.300 nan 0.000 0.537 124 G N 1.551 110.345 108.800 -0.011 0.000 2.720 124 G HA2 0.265 4.227 3.960 0.004 0.000 0.237 124 G HA3 0.265 4.227 3.960 0.004 0.000 0.237 124 G C 0.973 175.751 174.900 -0.204 0.000 1.239 124 G CA 0.033 45.089 45.100 -0.073 0.000 0.847 124 G HN 0.791 nan 8.290 nan 0.000 0.593 125 A N 0.608 123.347 122.820 -0.136 0.000 1.908 125 A HA -0.125 4.197 4.320 0.004 0.000 0.218 125 A C 2.064 179.563 177.584 -0.141 0.000 1.181 125 A CA 2.290 54.243 52.037 -0.140 0.000 0.627 125 A CB -0.378 18.574 19.000 -0.079 0.000 0.818 125 A HN 0.727 nan 8.150 nan 0.000 0.445 126 D N -0.131 120.209 120.400 -0.100 0.000 2.277 126 D HA 0.139 4.781 4.640 0.004 0.000 0.208 126 D C 1.662 177.916 176.300 -0.077 0.000 0.962 126 D CA 1.169 55.123 54.000 -0.077 0.000 0.865 126 D CB -0.498 40.274 40.800 -0.047 0.000 0.939 126 D HN 0.373 nan 8.370 nan 0.000 0.510 127 A N 0.364 123.129 122.820 -0.092 0.000 1.930 127 A HA -0.127 4.195 4.320 0.004 0.000 0.215 127 A C 2.250 179.791 177.584 -0.071 0.000 1.176 127 A CA 1.148 53.180 52.037 -0.009 0.000 0.632 127 A CB -0.649 18.412 19.000 0.101 0.000 0.819 127 A HN 0.228 nan 8.150 nan 0.000 0.445 128 Q N -0.547 118.985 119.800 -0.447 0.000 2.119 128 Q HA -0.091 4.251 4.340 0.004 0.000 0.201 128 Q C 2.072 177.987 176.000 -0.141 0.000 0.972 128 Q CA 1.139 56.634 55.803 -0.512 0.000 0.847 128 Q CB -0.366 28.030 28.738 -0.570 0.000 0.903 128 Q HN 0.647 nan 8.270 nan 0.000 0.433 129 G N 0.599 109.320 108.800 -0.132 0.000 2.511 129 G HA2 -0.316 3.646 3.960 0.004 0.000 0.216 129 G HA3 -0.316 3.646 3.960 0.004 0.000 0.216 129 G C 1.434 176.287 174.900 -0.078 0.000 1.218 129 G CA 1.126 46.173 45.100 -0.087 0.000 0.788 129 G HN 0.480 nan 8.290 nan 0.000 0.560 130 A N -0.097 122.677 122.820 -0.076 0.000 1.908 130 A HA -0.074 4.248 4.320 0.004 0.000 0.218 130 A C 2.368 179.912 177.584 -0.067 0.000 1.181 130 A CA 2.504 54.479 52.037 -0.104 0.000 0.627 130 A CB -0.398 18.566 19.000 -0.059 0.000 0.818 130 A HN 0.394 nan 8.150 nan 0.000 0.445 131 M N 0.095 119.727 119.600 0.054 0.000 2.175 131 M HA -0.073 4.409 4.480 0.004 0.000 0.264 131 M C 1.952 178.290 176.300 0.064 0.000 1.063 131 M CA 2.338 57.712 55.300 0.124 0.000 1.119 131 M CB -0.921 31.896 32.600 0.361 0.000 1.377 131 M HN 0.418 nan 8.290 nan 0.000 0.415 132 T N -0.672 113.908 114.554 0.043 0.000 2.857 132 T HA -0.115 4.237 4.350 0.004 0.000 0.266 132 T C 1.873 176.567 174.700 -0.010 0.000 1.048 132 T CA 1.421 63.539 62.100 0.030 0.000 1.139 132 T CB -0.179 68.704 68.868 0.024 0.000 0.874 132 T HN 0.359 nan 8.240 nan 0.000 0.455 133 K N 1.113 121.476 120.400 -0.063 0.000 2.063 133 K HA -0.002 4.321 4.320 0.004 0.000 0.208 133 K C 2.442 178.976 176.600 -0.110 0.000 1.048 133 K CA 1.289 57.510 56.287 -0.110 0.000 0.928 133 K CB -0.270 32.109 32.500 -0.202 0.000 0.713 133 K HN 0.311 nan 8.250 nan 0.000 0.442 134 A N 0.366 123.102 122.820 -0.140 0.000 1.970 134 A HA -0.003 4.320 4.320 0.004 0.000 0.216 134 A C 1.967 179.577 177.584 0.044 0.000 1.170 134 A CA 0.755 52.763 52.037 -0.049 0.000 0.645 134 A CB -0.340 18.634 19.000 -0.044 0.000 0.816 134 A HN 0.228 nan 8.150 nan 0.000 0.447 135 L N -0.822 120.400 121.223 -0.002 0.000 2.141 135 L HA -0.160 4.182 4.340 0.004 0.000 0.209 135 L C 2.520 179.477 176.870 0.145 0.000 1.094 135 L CA 1.333 56.182 54.840 0.014 0.000 0.763 135 L CB -0.451 41.600 42.059 -0.013 0.000 0.908 135 L HN 0.485 nan 8.230 nan 0.000 0.437 136 E N 0.262 120.514 120.200 0.086 0.000 2.006 136 E HA -0.257 4.095 4.350 0.004 0.000 0.192 136 E C 2.052 178.710 176.600 0.096 0.000 0.993 136 E CA 1.056 57.501 56.400 0.074 0.000 0.808 136 E CB -0.178 29.539 29.700 0.029 0.000 0.764 136 E HN 0.222 nan 8.360 nan 0.000 0.449 137 L N 0.676 121.958 121.223 0.098 0.000 2.263 137 L HA -0.186 4.156 4.340 0.004 0.000 0.216 137 L C 1.885 178.880 176.870 0.209 0.000 1.111 137 L CA 1.382 56.306 54.840 0.141 0.000 0.773 137 L CB -0.230 41.921 42.059 0.154 0.000 0.906 137 L HN 0.155 nan 8.230 nan 0.000 0.439 138 F N -0.874 119.081 119.950 0.009 0.000 2.387 138 F HA 0.089 4.617 4.527 0.001 0.000 0.294 138 F C 2.385 178.126 175.800 -0.099 0.000 1.093 138 F CA 0.707 58.654 58.000 -0.088 0.000 1.420 138 F CB -0.247 38.672 39.000 -0.135 0.000 1.086 138 F HN -0.119 nan 8.300 nan 0.000 0.531 139 R N 0.422 120.964 120.500 0.071 0.000 2.075 139 R HA -0.146 4.196 4.340 0.004 0.000 0.232 139 R C 1.968 178.181 176.300 -0.146 0.000 1.126 139 R CA 1.316 57.371 56.100 -0.076 0.000 0.963 139 R CB -0.777 29.545 30.300 0.036 0.000 0.858 139 R HN 0.298 nan 8.270 nan 0.000 0.435 140 N N 1.197 119.862 118.700 -0.059 0.000 2.018 140 N HA -0.196 4.547 4.740 0.004 0.000 0.196 140 N C 1.303 176.769 175.510 -0.074 0.000 1.043 140 N CA 1.898 54.922 53.050 -0.043 0.000 0.856 140 N CB -0.285 38.208 38.487 0.009 0.000 1.042 140 N HN 0.145 nan 8.380 nan 0.000 0.423 141 D N -0.189 120.165 120.400 -0.078 0.000 2.117 141 D HA -0.096 4.547 4.640 0.004 0.000 0.197 141 D C 2.114 178.312 176.300 -0.171 0.000 0.987 141 D CA 0.744 54.698 54.000 -0.076 0.000 0.829 141 D CB -0.136 40.681 40.800 0.028 0.000 0.961 141 D HN 0.373 nan 8.370 nan 0.000 0.460 142 I N 1.602 121.966 120.570 -0.344 0.000 2.163 142 I HA -0.289 3.883 4.170 0.004 0.000 0.243 142 I C 2.610 178.494 176.117 -0.389 0.000 1.085 142 I CA 1.152 62.173 61.300 -0.464 0.000 1.347 142 I CB -0.160 37.402 38.000 -0.730 0.000 1.044 142 I HN -0.083 nan 8.210 nan 0.000 0.408 143 A N 0.488 123.124 122.820 -0.308 0.000 1.940 143 A HA -0.224 4.098 4.320 0.004 0.000 0.219 143 A C 2.513 180.100 177.584 0.006 0.000 1.176 143 A CA 1.997 53.958 52.037 -0.128 0.000 0.631 143 A CB -0.926 18.017 19.000 -0.097 0.000 0.814 143 A HN 0.459 nan 8.150 nan 0.000 0.446 144 A N -0.652 122.158 122.820 -0.015 0.000 1.877 144 A HA -0.135 4.187 4.320 0.004 0.000 0.216 144 A C 2.071 179.688 177.584 0.055 0.000 1.186 144 A CA 2.199 54.248 52.037 0.019 0.000 0.620 144 A CB -0.367 18.638 19.000 0.008 0.000 0.822 144 A HN 0.354 nan 8.150 nan 0.000 0.443 145 K N -1.261 119.173 120.400 0.057 0.000 2.097 145 K HA -0.041 4.281 4.320 0.004 0.000 0.205 145 K C 1.593 178.332 176.600 0.233 0.000 1.050 145 K CA 1.143 57.495 56.287 0.109 0.000 0.938 145 K CB -0.512 32.038 32.500 0.083 0.000 0.718 145 K HN 0.560 nan 8.250 nan 0.000 0.442 146 Y N 0.802 121.120 120.300 0.030 0.000 2.457 146 Y HA 0.021 4.574 4.550 0.004 0.000 0.292 146 Y C 1.994 177.945 175.900 0.085 0.000 1.125 146 Y CA 0.586 58.742 58.100 0.093 0.000 1.254 146 Y CB -0.027 38.523 38.460 0.149 0.000 1.012 146 Y HN 0.010 nan 8.280 nan 0.000 0.555 147 K N 0.628 121.147 120.400 0.198 0.000 2.155 147 K HA -0.144 4.178 4.320 0.004 0.000 0.203 147 K C 1.584 178.231 176.600 0.078 0.000 1.052 147 K CA 1.058 57.409 56.287 0.106 0.000 0.948 147 K CB 0.092 32.634 32.500 0.070 0.000 0.728 147 K HN 0.368 nan 8.250 nan 0.000 0.448 148 E N 0.669 120.917 120.200 0.081 0.000 2.012 148 E HA -0.188 4.164 4.350 0.004 0.000 0.197 148 E C 1.921 178.545 176.600 0.040 0.000 1.007 148 E CA 1.527 57.958 56.400 0.052 0.000 0.816 148 E CB -0.157 29.573 29.700 0.050 0.000 0.762 148 E HN 0.223 nan 8.360 nan 0.000 0.451 149 L N -0.053 121.194 121.223 0.040 0.000 2.549 149 L HA 0.013 4.355 4.340 0.004 0.000 0.230 149 L C 1.358 178.244 176.870 0.027 0.000 1.162 149 L CA 0.574 55.418 54.840 0.007 0.000 0.834 149 L CB -0.558 41.473 42.059 -0.047 0.000 0.947 149 L HN 0.312 nan 8.230 nan 0.000 0.452 150 G N 0.469 109.300 108.800 0.052 0.000 2.295 150 G HA2 -0.353 3.609 3.960 0.004 0.000 0.287 150 G HA3 -0.353 3.609 3.960 0.004 0.000 0.287 150 G C 0.020 174.958 174.900 0.063 0.000 1.055 150 G CA 0.045 45.172 45.100 0.046 0.000 0.922 150 G HN 0.308 nan 8.290 nan 0.000 0.503 151 F N 1.387 121.269 119.950 -0.113 0.000 2.390 151 F HA 0.525 5.055 4.527 0.004 0.000 0.361 151 F C 0.668 176.407 175.800 -0.103 0.000 1.124 151 F CA -0.364 57.532 58.000 -0.173 0.000 1.149 151 F CB 0.550 39.334 39.000 -0.360 0.000 1.160 151 F HN 0.723 nan 8.300 nan 0.000 0.501 152 Q N 3.097 122.627 119.800 -0.450 0.000 2.951 152 Q HA 0.184 4.526 4.340 0.004 0.000 0.101 152 Q C -0.486 175.400 176.000 -0.190 0.000 1.562 152 Q CA 0.913 56.468 55.803 -0.413 0.000 0.418 152 Q CB -1.835 26.523 28.738 -0.634 0.000 0.625 152 Q HN 1.303 nan 8.270 nan 0.000 0.320 153 G N 0.000 108.723 108.800 -0.129 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 153 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925