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 1d3y_1_A DATA FIRST_RESID 72 DATA SEQUENCE QAKIFAQTTK MLEFAKQLLE TDDFSTLREA YYVSKNWGEA RFDDQQASNN DATA SEQUENCE VIEDLEAALG VLREHLGFIP EEDGSSVVGP LKIIEETPEG ELVVDCTKLG DATA SEQUENCE TGAYNIPNDV TKLNLETDAD FILAIETSGM FARLNAERFW DKHNCILVSL DATA SEQUENCE KGVPARATRR FIKRLHEEHD LPVLVFTDGD PYGYLNIYRT LKVXXXXXXX DATA SEQUENCE XXDKLSIPAA RLIGVTPQDI IDYDLPTHPL KEQDIKRIKD GLKNDDFVRS DATA SEQUENCE FPEWQKALKQ MLDMGVRAEQ QSLAKYGLKY VVNTYLPEKI KDESTWLP 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 72 Q HA 0.000 nan 4.340 nan 0.000 0.214 72 Q C 0.000 175.525 176.000 -0.792 0.000 1.003 72 Q CA 0.000 55.398 55.803 -0.674 0.000 1.022 72 Q CB 0.000 28.318 28.738 -0.700 0.000 1.108 73 A N 1.967 124.559 122.820 -0.379 0.000 1.883 73 A HA -0.232 4.086 4.320 -0.005 0.000 0.217 73 A C 1.888 179.420 177.584 -0.087 0.000 1.186 73 A CA 2.134 54.073 52.037 -0.163 0.000 0.624 73 A CB -0.449 18.513 19.000 -0.063 0.000 0.822 73 A HN 0.246 nan 8.150 nan 0.000 0.444 74 K N -0.310 120.035 120.400 -0.091 0.000 2.025 74 K HA -0.074 4.243 4.320 -0.005 0.000 0.207 74 K C 1.873 178.461 176.600 -0.019 0.000 1.049 74 K CA 1.558 57.819 56.287 -0.042 0.000 0.933 74 K CB -0.335 32.145 32.500 -0.034 0.000 0.714 74 K HN 0.504 nan 8.250 nan 0.000 0.438 75 I N 0.553 121.092 120.570 -0.051 0.000 2.264 75 I HA -0.277 3.891 4.170 -0.005 0.000 0.248 75 I C 2.094 178.313 176.117 0.170 0.000 1.111 75 I CA 1.434 62.757 61.300 0.038 0.000 1.382 75 I CB -0.358 37.633 38.000 -0.016 0.000 1.060 75 I HN 0.183 nan 8.210 nan 0.000 0.418 76 F N 0.848 120.811 119.950 0.023 0.000 2.146 76 F HA -0.210 4.314 4.527 -0.005 0.000 0.298 76 F C 2.740 178.530 175.800 -0.017 0.000 1.096 76 F CA 0.483 58.489 58.000 0.009 0.000 1.275 76 F CB -0.339 38.663 39.000 0.003 0.000 1.008 76 F HN 0.065 nan 8.300 nan 0.000 0.480 77 A N 0.069 122.978 122.820 0.147 0.000 1.902 77 A HA -0.227 4.090 4.320 -0.005 0.000 0.217 77 A C 2.042 179.595 177.584 -0.052 0.000 1.181 77 A CA 1.485 53.534 52.037 0.020 0.000 0.623 77 A CB -0.762 18.230 19.000 -0.013 0.000 0.818 77 A HN 0.407 nan 8.150 nan 0.000 0.443 78 Q N -0.945 118.846 119.800 -0.016 0.000 2.079 78 Q HA -0.114 4.223 4.340 -0.005 0.000 0.200 78 Q C 2.167 178.210 176.000 0.070 0.000 0.974 78 Q CA 1.871 57.651 55.803 -0.039 0.000 0.840 78 Q CB -0.355 28.358 28.738 -0.042 0.000 0.898 78 Q HN 0.674 nan 8.270 nan 0.000 0.430 79 T N 0.306 114.944 114.554 0.140 0.000 2.746 79 T HA -0.136 4.211 4.350 -0.005 0.000 0.267 79 T C 1.926 176.665 174.700 0.065 0.000 1.039 79 T CA 1.660 63.849 62.100 0.149 0.000 1.142 79 T CB -0.387 68.584 68.868 0.171 0.000 0.866 79 T HN 0.306 nan 8.240 nan 0.000 0.444 80 T N 2.119 116.674 114.554 0.003 0.000 2.708 80 T HA -0.087 4.260 4.350 -0.005 0.000 0.266 80 T C 2.104 176.726 174.700 -0.131 0.000 1.037 80 T CA 0.920 62.989 62.100 -0.052 0.000 1.146 80 T CB -0.122 68.705 68.868 -0.068 0.000 0.865 80 T HN 0.230 nan 8.240 nan 0.000 0.435 81 K N 0.737 120.948 120.400 -0.315 0.000 2.097 81 K HA 0.069 4.386 4.320 -0.005 0.000 0.206 81 K C 2.207 178.580 176.600 -0.378 0.000 1.049 81 K CA 0.984 56.865 56.287 -0.677 0.000 0.933 81 K CB -0.517 31.003 32.500 -1.633 0.000 0.717 81 K HN 0.299 nan 8.250 nan 0.000 0.442 82 M N 0.709 120.290 119.600 -0.030 0.000 2.175 82 M HA -0.058 4.419 4.480 -0.005 0.000 0.264 82 M C 1.828 178.392 176.300 0.439 0.000 1.063 82 M CA 1.257 56.814 55.300 0.429 0.000 1.119 82 M CB -0.087 32.769 32.600 0.426 0.000 1.377 82 M HN 0.011 nan 8.290 nan 0.000 0.415 83 L N -1.038 120.325 121.223 0.234 0.000 2.179 83 L HA -0.120 4.217 4.340 -0.005 0.000 0.208 83 L C 2.359 179.320 176.870 0.151 0.000 1.096 83 L CA 1.105 56.063 54.840 0.196 0.000 0.779 83 L CB -0.676 41.451 42.059 0.115 0.000 0.922 83 L HN 0.396 nan 8.230 nan 0.000 0.443 84 E N 0.358 120.622 120.200 0.107 0.000 2.077 84 E HA -0.268 4.079 4.350 -0.005 0.000 0.193 84 E C 2.183 178.908 176.600 0.209 0.000 0.989 84 E CA 1.260 57.713 56.400 0.089 0.000 0.800 84 E CB -0.088 29.607 29.700 -0.007 0.000 0.746 84 E HN 0.452 nan 8.360 nan 0.000 0.452 85 F N 0.710 120.735 119.950 0.125 0.000 2.102 85 F HA -0.231 4.291 4.527 -0.009 0.000 0.298 85 F C 2.266 178.146 175.800 0.133 0.000 1.105 85 F CA 1.103 59.230 58.000 0.213 0.000 1.239 85 F CB -0.117 39.147 39.000 0.441 0.000 0.991 85 F HN 0.128 nan 8.300 nan 0.000 0.474 86 A N 0.492 123.384 122.820 0.120 0.000 1.892 86 A HA -0.327 3.990 4.320 -0.005 0.000 0.218 86 A C 2.126 179.645 177.584 -0.109 0.000 1.188 86 A CA 2.242 54.180 52.037 -0.165 0.000 0.631 86 A CB -1.009 17.998 19.000 0.011 0.000 0.822 86 A HN 0.513 nan 8.150 nan 0.000 0.447 87 K N -1.051 119.350 120.400 0.001 0.000 2.044 87 K HA -0.280 4.037 4.320 -0.005 0.000 0.210 87 K C 2.232 178.825 176.600 -0.011 0.000 1.049 87 K CA 2.014 58.300 56.287 -0.001 0.000 0.927 87 K CB -0.219 32.297 32.500 0.026 0.000 0.713 87 K HN 0.410 nan 8.250 nan 0.000 0.443 88 Q N 0.550 120.363 119.800 0.023 0.000 2.124 88 Q HA -0.038 4.299 4.340 -0.005 0.000 0.202 88 Q C 1.999 177.977 176.000 -0.036 0.000 0.977 88 Q CA 1.468 57.290 55.803 0.033 0.000 0.850 88 Q CB -0.045 28.773 28.738 0.132 0.000 0.901 88 Q HN 0.358 nan 8.270 nan 0.000 0.429 89 L N -0.611 120.523 121.223 -0.149 0.000 2.046 89 L HA -0.190 4.147 4.340 -0.005 0.000 0.208 89 L C 2.071 178.859 176.870 -0.136 0.000 1.077 89 L CA 0.947 55.654 54.840 -0.221 0.000 0.747 89 L CB -0.422 41.370 42.059 -0.445 0.000 0.896 89 L HN 0.267 nan 8.230 nan 0.000 0.432 90 L N -0.537 120.613 121.223 -0.121 0.000 2.093 90 L HA -0.191 4.146 4.340 -0.005 0.000 0.208 90 L C 2.556 179.399 176.870 -0.044 0.000 1.085 90 L CA 1.188 55.983 54.840 -0.075 0.000 0.755 90 L CB -0.457 41.562 42.059 -0.067 0.000 0.904 90 L HN 0.317 nan 8.230 nan 0.000 0.435 91 E N 0.110 120.290 120.200 -0.034 0.000 2.204 91 E HA -0.180 4.167 4.350 -0.005 0.000 0.194 91 E C 1.434 178.026 176.600 -0.014 0.000 0.989 91 E CA 1.510 57.900 56.400 -0.017 0.000 0.824 91 E CB 0.215 29.912 29.700 -0.006 0.000 0.756 91 E HN 0.492 nan 8.360 nan 0.000 0.477 92 T N -2.120 112.421 114.554 -0.020 0.000 3.134 92 T HA 0.083 4.431 4.350 -0.005 0.000 0.260 92 T C 0.212 174.902 174.700 -0.016 0.000 1.027 92 T CA 0.277 62.368 62.100 -0.015 0.000 0.913 92 T CB 0.091 68.951 68.868 -0.014 0.000 1.046 92 T HN 0.137 nan 8.240 nan 0.000 0.553 93 D N 0.828 121.218 120.400 -0.016 0.000 2.689 93 D HA -0.154 4.484 4.640 -0.005 0.000 0.237 93 D C -0.507 175.804 176.300 0.017 0.000 1.148 93 D CA 0.829 54.830 54.000 0.001 0.000 0.656 93 D CB -1.212 39.595 40.800 0.012 0.000 1.050 93 D HN 0.602 nan 8.370 nan 0.000 0.426 94 D N -1.059 119.332 120.400 -0.015 0.000 2.687 94 D HA 0.745 5.383 4.640 -0.005 0.000 0.264 94 D C -0.248 176.049 176.300 -0.004 0.000 1.091 94 D CA -0.576 53.396 54.000 -0.046 0.000 1.123 94 D CB 0.928 41.637 40.800 -0.152 0.000 1.407 94 D HN 0.068 nan 8.370 nan 0.000 0.591 95 F N -1.311 118.580 119.950 -0.098 0.000 2.692 95 F HA 0.704 5.232 4.527 0.002 0.000 0.320 95 F C -0.979 174.759 175.800 -0.102 0.000 1.123 95 F CA -0.992 56.926 58.000 -0.136 0.000 0.961 95 F CB 1.510 40.474 39.000 -0.061 0.000 1.383 95 F HN 0.105 nan 8.300 nan 0.000 0.483 96 S N 0.655 116.438 115.700 0.138 0.000 2.619 96 S HA 0.555 5.022 4.470 -0.005 0.000 0.280 96 S C -0.583 174.276 174.600 0.432 0.000 1.150 96 S CA -0.111 58.225 58.200 0.226 0.000 0.978 96 S CB 0.898 64.244 63.200 0.245 0.000 1.041 96 S HN 1.209 nan 8.310 nan 0.000 0.485 97 T N 3.022 117.828 114.554 0.420 0.000 2.766 97 T HA 0.319 4.667 4.350 -0.005 0.000 0.295 97 T C 1.846 176.714 174.700 0.281 0.000 1.024 97 T CA -0.612 61.679 62.100 0.320 0.000 1.018 97 T CB 0.069 69.088 68.868 0.253 0.000 1.002 97 T HN 0.598 nan 8.240 nan 0.000 0.532 98 L N 0.170 121.505 121.223 0.187 0.000 2.042 98 L HA -0.107 4.231 4.340 -0.005 0.000 0.210 98 L C 3.301 180.233 176.870 0.104 0.000 1.076 98 L CA 1.544 56.449 54.840 0.109 0.000 0.749 98 L CB -0.626 41.447 42.059 0.023 0.000 0.893 98 L HN 0.698 nan 8.230 nan 0.000 0.432 99 R N 0.025 120.604 120.500 0.133 0.000 2.092 99 R HA -0.129 4.208 4.340 -0.005 0.000 0.231 99 R C 2.196 178.657 176.300 0.269 0.000 1.119 99 R CA 1.133 57.337 56.100 0.173 0.000 0.970 99 R CB -0.219 30.230 30.300 0.249 0.000 0.864 99 R HN 0.474 nan 8.270 nan 0.000 0.440 100 E N 0.661 121.031 120.200 0.282 0.000 2.085 100 E HA -0.195 4.152 4.350 -0.005 0.000 0.194 100 E C 2.078 178.841 176.600 0.271 0.000 0.994 100 E CA 1.228 57.803 56.400 0.291 0.000 0.801 100 E CB -0.118 29.747 29.700 0.274 0.000 0.743 100 E HN 0.345 nan 8.360 nan 0.000 0.453 101 A N 1.061 124.078 122.820 0.329 0.000 1.883 101 A HA -0.242 4.075 4.320 -0.005 0.000 0.217 101 A C 2.091 179.722 177.584 0.078 0.000 1.186 101 A CA 1.644 53.892 52.037 0.353 0.000 0.624 101 A CB -0.909 18.306 19.000 0.358 0.000 0.822 101 A HN 0.422 nan 8.150 nan 0.000 0.444 102 Y N -0.584 119.642 120.300 -0.123 0.000 2.128 102 Y HA -0.295 4.253 4.550 -0.002 0.000 0.284 102 Y C 2.117 177.824 175.900 -0.322 0.000 1.154 102 Y CA 1.826 59.766 58.100 -0.267 0.000 1.149 102 Y CB -0.813 37.377 38.460 -0.450 0.000 0.976 102 Y HN 0.430 nan 8.280 nan 0.000 0.505 103 Y N -1.553 118.561 120.300 -0.309 0.000 2.314 103 Y HA -0.144 4.406 4.550 -0.001 0.000 0.293 103 Y C 2.542 178.201 175.900 -0.401 0.000 1.129 103 Y CA 0.925 58.770 58.100 -0.425 0.000 1.201 103 Y CB -0.302 38.029 38.460 -0.215 0.000 0.999 103 Y HN -0.068 nan 8.280 nan 0.000 0.541 104 V N -0.167 119.603 119.914 -0.240 0.000 2.407 104 V HA -0.310 3.807 4.120 -0.005 0.000 0.248 104 V C 2.374 177.952 176.094 -0.860 0.000 1.055 104 V CA 2.135 64.171 62.300 -0.441 0.000 1.049 104 V CB -0.878 30.622 31.823 -0.539 0.000 0.662 104 V HN 0.566 nan 8.190 nan 0.000 0.455 105 S N -0.375 114.656 115.700 -1.114 0.000 2.500 105 S HA -0.162 4.305 4.470 -0.005 0.000 0.239 105 S C 1.754 175.802 174.600 -0.919 0.000 0.989 105 S CA 0.749 57.913 58.200 -1.726 0.000 0.951 105 S CB -0.349 62.192 63.200 -1.099 0.000 0.759 105 S HN 0.502 nan 8.310 nan 0.000 0.523 106 K N 1.916 121.973 120.400 -0.572 0.000 2.442 106 K HA 0.129 4.446 4.320 -0.005 0.000 0.198 106 K C 0.885 177.352 176.600 -0.223 0.000 1.042 106 K CA 0.372 56.464 56.287 -0.324 0.000 0.958 106 K CB -0.514 31.843 32.500 -0.239 0.000 0.766 106 K HN 0.520 nan 8.250 nan 0.000 0.474 107 N N -0.358 118.182 118.700 -0.268 0.000 2.398 107 N HA -0.056 4.681 4.740 -0.005 0.000 0.188 107 N C 0.262 175.849 175.510 0.128 0.000 1.122 107 N CA 0.335 53.341 53.050 -0.073 0.000 0.866 107 N CB 0.161 38.624 38.487 -0.039 0.000 0.970 107 N HN 0.229 nan 8.380 nan 0.000 0.462 108 W N 1.650 122.884 121.300 -0.111 0.000 3.391 108 W HA 0.352 5.009 4.660 -0.006 0.000 0.372 108 W C 1.522 177.982 176.519 -0.099 0.000 1.171 108 W CA -0.587 56.689 57.345 -0.115 0.000 1.862 108 W CB -1.098 28.265 29.460 -0.162 0.000 1.048 108 W HN 0.008 nan 8.180 nan 0.000 0.726 109 G N 1.681 110.547 108.800 0.110 0.000 2.629 109 G HA2 -0.431 3.526 3.960 -0.005 0.000 0.313 109 G HA3 -0.431 3.526 3.960 -0.005 0.000 0.313 109 G C 1.115 176.036 174.900 0.035 0.000 1.217 109 G CA 1.019 46.149 45.100 0.050 0.000 0.994 109 G HN 0.317 nan 8.290 nan 0.000 0.549 110 E N 1.143 121.356 120.200 0.022 0.000 2.418 110 E HA 0.247 4.594 4.350 -0.005 0.000 0.197 110 E C 2.448 179.047 176.600 -0.001 0.000 1.026 110 E CA 0.664 57.068 56.400 0.007 0.000 0.862 110 E CB -0.135 29.565 29.700 -0.001 0.000 0.799 110 E HN 0.653 nan 8.360 nan 0.000 0.518 111 A N 1.821 124.649 122.820 0.014 0.000 2.379 111 A HA 0.032 4.349 4.320 -0.005 0.000 0.236 111 A C 0.722 178.287 177.584 -0.032 0.000 1.272 111 A CA -0.395 51.633 52.037 -0.015 0.000 0.886 111 A CB -0.342 18.642 19.000 -0.027 0.000 0.962 111 A HN 0.108 nan 8.150 nan 0.000 0.504 112 R N -0.806 119.680 120.500 -0.024 0.000 2.694 112 R HA 0.351 4.688 4.340 -0.005 0.000 0.268 112 R C -1.187 175.011 176.300 -0.170 0.000 1.061 112 R CA -0.245 55.777 56.100 -0.131 0.000 1.133 112 R CB 0.201 30.441 30.300 -0.100 0.000 1.020 112 R HN 0.102 nan 8.270 nan 0.000 0.475 113 F N 1.263 121.232 119.950 0.031 0.000 2.429 113 F HA 0.035 4.558 4.527 -0.007 0.000 0.348 113 F C 1.303 177.187 175.800 0.140 0.000 1.109 113 F CA -0.195 57.869 58.000 0.107 0.000 1.232 113 F CB 0.936 40.032 39.000 0.159 0.000 1.157 113 F HN 0.612 nan 8.300 nan 0.000 0.564 114 D N 0.708 121.289 120.400 0.302 0.000 2.183 114 D HA -0.034 4.603 4.640 -0.005 0.000 0.203 114 D C -0.027 176.387 176.300 0.189 0.000 0.969 114 D CA 1.358 55.470 54.000 0.186 0.000 0.842 114 D CB -0.179 40.687 40.800 0.109 0.000 0.957 114 D HN 0.629 nan 8.370 nan 0.000 0.484 115 D N -2.518 117.945 120.400 0.105 0.000 2.639 115 D HA 0.101 4.738 4.640 -0.005 0.000 0.271 115 D C 0.560 176.455 176.300 -0.675 0.000 1.254 115 D CA -0.675 53.204 54.000 -0.202 0.000 0.810 115 D CB 0.872 41.584 40.800 -0.148 0.000 1.351 115 D HN -0.335 nan 8.370 nan 0.000 0.427 116 Q N -0.358 118.800 119.800 -1.070 0.000 2.096 116 Q HA -0.235 4.103 4.340 -0.005 0.000 0.204 116 Q C 1.852 177.516 176.000 -0.560 0.000 0.982 116 Q CA 2.362 57.535 55.803 -1.050 0.000 0.850 116 Q CB -0.195 28.107 28.738 -0.725 0.000 0.901 116 Q HN 0.547 nan 8.270 nan 0.000 0.422 117 Q N -0.505 119.067 119.800 -0.380 0.000 2.135 117 Q HA -0.103 4.234 4.340 -0.005 0.000 0.204 117 Q C 1.830 177.667 176.000 -0.272 0.000 0.981 117 Q CA 2.019 57.665 55.803 -0.263 0.000 0.856 117 Q CB -0.654 27.979 28.738 -0.175 0.000 0.902 117 Q HN 0.479 nan 8.270 nan 0.000 0.425 118 A N -0.684 121.979 122.820 -0.262 0.000 1.902 118 A HA -0.182 4.136 4.320 -0.005 0.000 0.217 118 A C 2.283 179.508 177.584 -0.598 0.000 1.181 118 A CA 1.839 53.745 52.037 -0.218 0.000 0.623 118 A CB -1.105 17.910 19.000 0.025 0.000 0.818 118 A HN 0.442 nan 8.150 nan 0.000 0.443 119 S N -0.023 115.085 115.700 -0.986 0.000 2.356 119 S HA -0.184 4.284 4.470 -0.005 0.000 0.223 119 S C 1.976 176.122 174.600 -0.757 0.000 1.032 119 S CA 1.633 58.897 58.200 -1.560 0.000 1.005 119 S CB -0.552 62.106 63.200 -0.902 0.000 0.867 119 S HN 0.641 nan 8.310 nan 0.000 0.449 120 N N 2.437 120.850 118.700 -0.477 0.000 2.104 120 N HA -0.053 4.684 4.740 -0.005 0.000 0.190 120 N C 1.466 176.832 175.510 -0.241 0.000 1.024 120 N CA 1.283 54.153 53.050 -0.300 0.000 0.853 120 N CB -0.933 37.418 38.487 -0.226 0.000 1.008 120 N HN 0.418 nan 8.380 nan 0.000 0.424 121 N N 0.355 118.917 118.700 -0.230 0.000 2.149 121 N HA -0.086 4.651 4.740 -0.005 0.000 0.188 121 N C 1.758 177.208 175.510 -0.100 0.000 1.019 121 N CA 0.516 53.484 53.050 -0.137 0.000 0.857 121 N CB -0.494 37.930 38.487 -0.105 0.000 0.997 121 N HN 0.067 nan 8.380 nan 0.000 0.426 122 V N 1.361 121.195 119.914 -0.133 0.000 2.358 122 V HA -0.122 3.996 4.120 -0.005 0.000 0.246 122 V C 2.204 178.265 176.094 -0.056 0.000 1.047 122 V CA 1.012 63.301 62.300 -0.017 0.000 1.035 122 V CB -0.297 31.606 31.823 0.133 0.000 0.658 122 V HN 0.221 nan 8.190 nan 0.000 0.452 123 I N -0.227 120.239 120.570 -0.172 0.000 2.179 123 I HA -0.248 3.919 4.170 -0.005 0.000 0.242 123 I C 2.537 178.613 176.117 -0.069 0.000 1.088 123 I CA 1.671 62.855 61.300 -0.193 0.000 1.357 123 I CB -0.396 37.408 38.000 -0.327 0.000 1.051 123 I HN 0.363 nan 8.210 nan 0.000 0.409 124 E N 0.683 120.842 120.200 -0.069 0.000 2.085 124 E HA -0.253 4.094 4.350 -0.005 0.000 0.194 124 E C 1.717 178.313 176.600 -0.005 0.000 0.994 124 E CA 1.510 57.891 56.400 -0.033 0.000 0.801 124 E CB -0.065 29.608 29.700 -0.045 0.000 0.743 124 E HN 0.438 nan 8.360 nan 0.000 0.453 125 D N 0.454 120.854 120.400 0.000 0.000 2.144 125 D HA -0.100 4.537 4.640 -0.005 0.000 0.200 125 D C 2.013 178.339 176.300 0.045 0.000 0.978 125 D CA 0.619 54.635 54.000 0.027 0.000 0.833 125 D CB -0.135 40.689 40.800 0.041 0.000 0.961 125 D HN 0.120 nan 8.370 nan 0.000 0.470 126 L N 0.694 121.949 121.223 0.052 0.000 2.017 126 L HA -0.178 4.159 4.340 -0.005 0.000 0.208 126 L C 2.474 179.389 176.870 0.074 0.000 1.073 126 L CA 1.289 56.175 54.840 0.077 0.000 0.745 126 L CB -0.342 41.781 42.059 0.106 0.000 0.894 126 L HN 0.086 nan 8.230 nan 0.000 0.432 127 E N 0.192 120.432 120.200 0.066 0.000 2.058 127 E HA -0.282 4.065 4.350 -0.005 0.000 0.194 127 E C 2.121 178.745 176.600 0.040 0.000 0.997 127 E CA 1.507 57.941 56.400 0.057 0.000 0.801 127 E CB -0.016 29.709 29.700 0.041 0.000 0.746 127 E HN 0.475 nan 8.360 nan 0.000 0.450 128 A N 0.986 123.824 122.820 0.031 0.000 1.897 128 A HA 0.017 4.335 4.320 -0.005 0.000 0.215 128 A C 2.380 179.983 177.584 0.031 0.000 1.181 128 A CA 1.626 53.678 52.037 0.026 0.000 0.620 128 A CB -0.700 18.311 19.000 0.019 0.000 0.821 128 A HN 0.424 nan 8.150 nan 0.000 0.443 129 A N -0.320 122.522 122.820 0.038 0.000 1.898 129 A HA 0.021 4.338 4.320 -0.005 0.000 0.216 129 A C 2.065 179.670 177.584 0.035 0.000 1.181 129 A CA 1.468 53.527 52.037 0.037 0.000 0.620 129 A CB -0.523 18.504 19.000 0.044 0.000 0.819 129 A HN 0.450 nan 8.150 nan 0.000 0.442 130 L N -1.247 120.002 121.223 0.043 0.000 2.418 130 L HA 0.170 4.507 4.340 -0.005 0.000 0.218 130 L C 1.618 178.513 176.870 0.042 0.000 1.125 130 L CA 0.485 55.351 54.840 0.044 0.000 0.835 130 L CB -0.342 41.752 42.059 0.058 0.000 0.953 130 L HN 0.577 nan 8.230 nan 0.000 0.454 131 G N 1.022 109.846 108.800 0.040 0.000 2.246 131 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.273 131 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.273 131 G C -0.158 174.770 174.900 0.047 0.000 1.055 131 G CA 0.219 45.341 45.100 0.037 0.000 0.851 131 G HN 0.146 nan 8.290 nan 0.000 0.500 132 V N 0.808 120.755 119.914 0.056 0.000 2.588 132 V HA 0.522 4.639 4.120 -0.005 0.000 0.304 132 V C 0.961 177.084 176.094 0.048 0.000 1.042 132 V CA -1.068 61.279 62.300 0.077 0.000 0.877 132 V CB 1.897 33.781 31.823 0.102 0.000 0.996 132 V HN 0.362 nan 8.190 nan 0.000 0.425 133 L N 3.894 125.106 121.223 -0.018 0.000 2.514 133 L HA 0.160 4.498 4.340 -0.005 0.000 0.280 133 L C 1.967 178.820 176.870 -0.028 0.000 1.223 133 L CA 0.308 55.080 54.840 -0.114 0.000 0.864 133 L CB 0.089 41.916 42.059 -0.386 0.000 1.118 133 L HN 0.701 nan 8.230 nan 0.000 0.494 134 R N 1.608 122.120 120.500 0.020 0.000 2.162 134 R HA -0.278 4.059 4.340 -0.005 0.000 0.245 134 R C 1.751 178.131 176.300 0.134 0.000 1.129 134 R CA 2.585 58.758 56.100 0.121 0.000 0.940 134 R CB -0.023 30.328 30.300 0.085 0.000 0.875 134 R HN 0.672 nan 8.270 nan 0.000 0.437 135 E N -1.419 118.800 120.200 0.032 0.000 2.204 135 E HA -0.152 4.196 4.350 -0.005 0.000 0.194 135 E C 1.601 178.271 176.600 0.117 0.000 0.989 135 E CA 1.330 57.755 56.400 0.042 0.000 0.824 135 E CB -0.079 29.620 29.700 -0.002 0.000 0.756 135 E HN 0.625 nan 8.360 nan 0.000 0.477 136 H N -0.653 118.427 119.070 0.017 0.000 2.547 136 H HA 0.085 4.638 4.556 -0.005 0.000 0.272 136 H C 1.305 176.618 175.328 -0.024 0.000 0.989 136 H CA 0.229 56.276 56.048 -0.002 0.000 1.214 136 H CB 0.237 30.006 29.762 0.012 0.000 1.389 136 H HN 0.110 nan 8.280 nan 0.000 0.577 137 L N -0.858 120.420 121.223 0.091 0.000 2.567 137 L HA 0.190 4.527 4.340 -0.005 0.000 0.225 137 L C 1.553 178.218 176.870 -0.341 0.000 1.119 137 L CA 0.536 55.359 54.840 -0.028 0.000 0.871 137 L CB 0.545 42.692 42.059 0.146 0.000 1.036 137 L HN 0.448 nan 8.230 nan 0.000 0.459 138 G N -0.193 108.443 108.800 -0.272 0.000 2.179 138 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.220 138 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.220 138 G C 0.033 174.680 174.900 -0.422 0.000 0.990 138 G CA -0.621 44.257 45.100 -0.371 0.000 0.646 138 G HN 0.188 nan 8.290 nan 0.000 0.517 139 F N 1.619 121.602 119.950 0.055 0.000 2.391 139 F HA 0.663 5.186 4.527 -0.006 0.000 0.359 139 F C 0.989 176.826 175.800 0.062 0.000 1.122 139 F CA -0.942 57.102 58.000 0.072 0.000 1.120 139 F CB 0.902 39.943 39.000 0.069 0.000 1.142 139 F HN 0.268 nan 8.300 nan 0.000 0.483 140 I N 1.688 122.401 120.570 0.238 0.000 2.797 140 I HA 0.724 4.891 4.170 -0.005 0.000 0.307 140 I C -2.783 173.391 176.117 0.094 0.000 1.033 140 I CA -3.002 58.363 61.300 0.107 0.000 1.071 140 I CB 1.872 39.867 38.000 -0.009 0.000 1.255 140 I HN 0.166 nan 8.210 nan 0.000 0.445 141 P HA 0.120 nan 4.420 nan 0.000 0.270 141 P C -0.086 177.227 177.300 0.022 0.000 1.223 141 P CA -0.039 63.073 63.100 0.021 0.000 0.785 141 P CB 0.576 32.272 31.700 -0.006 0.000 0.923 142 E N 0.254 120.467 120.200 0.021 0.000 2.216 142 E HA -0.047 4.300 4.350 -0.005 0.000 0.192 142 E C 0.078 176.676 176.600 -0.003 0.000 0.988 142 E CA 0.861 57.275 56.400 0.024 0.000 0.834 142 E CB 0.116 29.832 29.700 0.027 0.000 0.772 142 E HN 0.591 nan 8.360 nan 0.000 0.479 143 E N 2.312 122.500 120.200 -0.019 0.000 2.313 143 E HA 0.033 4.380 4.350 -0.005 0.000 0.276 143 E C -0.162 176.404 176.600 -0.056 0.000 1.031 143 E CA -0.456 55.922 56.400 -0.037 0.000 0.857 143 E CB 0.771 30.447 29.700 -0.039 0.000 1.040 143 E HN 0.103 nan 8.360 nan 0.000 0.408 144 D N 1.729 122.085 120.400 -0.074 0.000 2.411 144 D HA 0.210 4.847 4.640 -0.005 0.000 0.251 144 D C 0.543 176.775 176.300 -0.113 0.000 1.201 144 D CA -0.586 53.352 54.000 -0.104 0.000 0.996 144 D CB 0.433 41.157 40.800 -0.126 0.000 1.101 144 D HN 0.412 nan 8.370 nan 0.000 0.504 145 G N -1.176 107.536 108.800 -0.146 0.000 2.525 145 G HA2 0.443 4.400 3.960 -0.005 0.000 0.287 145 G HA3 0.443 4.400 3.960 -0.005 0.000 0.287 145 G C 0.312 175.095 174.900 -0.194 0.000 1.350 145 G CA -0.026 44.980 45.100 -0.158 0.000 1.039 145 G HN 0.645 nan 8.290 nan 0.000 0.513 146 S N -1.216 114.359 115.700 -0.209 0.000 2.414 146 S HA 0.627 5.094 4.470 -0.005 0.000 0.267 146 S C 0.474 174.887 174.600 -0.311 0.000 1.165 146 S CA 0.264 58.319 58.200 -0.242 0.000 1.028 146 S CB 0.527 63.604 63.200 -0.206 0.000 1.154 146 S HN 1.245 nan 8.310 nan 0.000 0.472 147 S N -0.654 114.804 115.700 -0.403 0.000 2.537 147 S HA 0.784 5.251 4.470 -0.005 0.000 0.301 147 S C -0.887 173.561 174.600 -0.254 0.000 1.092 147 S CA -0.759 57.192 58.200 -0.415 0.000 1.048 147 S CB 1.208 64.036 63.200 -0.619 0.000 1.053 147 S HN 0.779 nan 8.310 nan 0.000 0.501 148 V N 1.543 121.475 119.914 0.031 0.000 2.841 148 V HA 0.843 4.960 4.120 -0.005 0.000 0.310 148 V C -0.362 175.858 176.094 0.209 0.000 1.090 148 V CA -0.711 61.709 62.300 0.201 0.000 0.930 148 V CB 1.453 33.351 31.823 0.126 0.000 1.014 148 V HN 1.187 nan 8.190 nan 0.000 0.425 149 V N 0.116 120.093 119.914 0.105 0.000 3.188 149 V HA 1.151 5.269 4.120 -0.005 0.000 0.305 149 V C -0.043 175.781 176.094 -0.451 0.000 1.232 149 V CA 0.028 62.169 62.300 -0.266 0.000 1.043 149 V CB 1.410 32.949 31.823 -0.473 0.000 1.068 149 V HN 2.078 nan 8.190 nan 0.000 0.439 150 G N 1.134 109.433 108.800 -0.835 0.000 2.347 150 G HA2 0.233 4.191 3.960 -0.005 0.000 0.341 150 G HA3 0.233 4.191 3.960 -0.005 0.000 0.341 150 G C -3.356 171.363 174.900 -0.302 0.000 1.287 150 G CA -0.223 44.543 45.100 -0.557 0.000 0.984 150 G HN 0.904 nan 8.290 nan 0.000 0.526 151 P HA 0.429 nan 4.420 nan 0.000 0.264 151 P C -0.636 176.612 177.300 -0.086 0.000 1.537 151 P CA 0.489 63.572 63.100 -0.028 0.000 1.189 151 P CB 0.245 31.967 31.700 0.036 0.000 1.687 152 L N 2.262 123.413 121.223 -0.120 0.000 2.592 152 L HA 0.494 4.831 4.340 -0.005 0.000 0.258 152 L C -1.472 175.317 176.870 -0.135 0.000 0.926 152 L CA -0.566 54.193 54.840 -0.135 0.000 0.885 152 L CB 2.380 44.369 42.059 -0.118 0.000 1.380 152 L HN -0.077 nan 8.230 nan 0.000 0.415 153 K N 5.234 125.555 120.400 -0.131 0.000 2.323 153 K HA 0.648 4.966 4.320 -0.005 0.000 0.259 153 K C -1.224 175.300 176.600 -0.126 0.000 0.947 153 K CA -0.476 55.741 56.287 -0.118 0.000 0.819 153 K CB 1.815 34.265 32.500 -0.082 0.000 1.109 153 K HN 0.558 nan 8.250 nan 0.000 0.429 154 I N 5.257 125.732 120.570 -0.159 0.000 2.312 154 I HA 0.320 4.487 4.170 -0.005 0.000 0.290 154 I C -0.384 175.680 176.117 -0.087 0.000 1.008 154 I CA -0.509 60.700 61.300 -0.152 0.000 1.226 154 I CB 0.772 38.580 38.000 -0.320 0.000 1.371 154 I HN 0.372 nan 8.210 nan 0.000 0.468 155 I N 6.450 126.995 120.570 -0.042 0.000 2.474 155 I HA 0.433 4.600 4.170 -0.005 0.000 0.294 155 I C -0.361 175.759 176.117 0.004 0.000 1.005 155 I CA -0.475 60.815 61.300 -0.017 0.000 1.113 155 I CB 1.720 39.712 38.000 -0.014 0.000 1.289 155 I HN 0.533 nan 8.210 nan 0.000 0.436 156 E N 4.832 125.040 120.200 0.012 0.000 2.292 156 E HA 0.345 4.692 4.350 -0.005 0.000 0.272 156 E C -1.382 175.229 176.600 0.018 0.000 0.881 156 E CA -0.816 55.598 56.400 0.022 0.000 0.754 156 E CB 2.397 32.119 29.700 0.036 0.000 1.201 156 E HN 0.502 nan 8.360 nan 0.000 0.425 157 E N 2.078 122.288 120.200 0.017 0.000 2.130 157 E HA 0.201 4.548 4.350 -0.005 0.000 0.284 157 E C -0.280 176.331 176.600 0.018 0.000 1.018 157 E CA -0.277 56.132 56.400 0.014 0.000 0.817 157 E CB 1.207 30.913 29.700 0.010 0.000 1.078 157 E HN 0.465 nan 8.360 nan 0.000 0.396 158 T N -0.514 114.051 114.554 0.018 0.000 2.910 158 T HA 0.366 4.713 4.350 -0.005 0.000 0.287 158 T C -1.973 172.737 174.700 0.017 0.000 1.050 158 T CA -2.023 60.090 62.100 0.021 0.000 1.011 158 T CB 1.457 70.340 68.868 0.025 0.000 1.195 158 T HN -0.013 nan 8.240 nan 0.000 0.540 159 P HA 0.030 nan 4.420 nan 0.000 0.218 159 P C 0.668 177.976 177.300 0.013 0.000 1.148 159 P CA 0.988 64.097 63.100 0.015 0.000 0.822 159 P CB 0.010 31.719 31.700 0.016 0.000 0.784 160 E N -0.798 119.411 120.200 0.015 0.000 2.437 160 E HA 0.384 4.731 4.350 -0.005 0.000 0.189 160 E C 0.822 177.429 176.600 0.012 0.000 1.054 160 E CA 0.191 56.599 56.400 0.013 0.000 0.874 160 E CB -0.245 29.463 29.700 0.014 0.000 1.011 160 E HN 0.191 nan 8.360 nan 0.000 0.474 161 G N 0.895 109.702 108.800 0.012 0.000 2.462 161 G HA2 -0.211 3.747 3.960 -0.005 0.000 0.685 161 G HA3 -0.211 3.747 3.960 -0.005 0.000 0.685 161 G C -1.082 173.825 174.900 0.011 0.000 1.295 161 G CA -0.933 44.173 45.100 0.010 0.000 0.941 161 G HN 0.156 nan 8.290 nan 0.000 0.554 162 E N -0.752 119.453 120.200 0.009 0.000 2.344 162 E HA 0.414 4.762 4.350 -0.005 0.000 0.270 162 E C -0.462 176.143 176.600 0.009 0.000 1.021 162 E CA -0.566 55.839 56.400 0.009 0.000 0.887 162 E CB 0.559 30.262 29.700 0.005 0.000 0.997 162 E HN 0.412 nan 8.360 nan 0.000 0.429 163 L N 5.376 126.606 121.223 0.012 0.000 2.295 163 L HA 0.348 4.686 4.340 -0.005 0.000 0.285 163 L C -1.050 175.822 176.870 0.004 0.000 1.035 163 L CA -0.614 54.233 54.840 0.013 0.000 0.806 163 L CB 1.782 43.855 42.059 0.024 0.000 1.214 163 L HN 0.345 nan 8.230 nan 0.000 0.426 164 V N 5.172 125.084 119.914 -0.002 0.000 2.487 164 V HA 0.490 4.607 4.120 -0.005 0.000 0.298 164 V C -0.569 175.510 176.094 -0.024 0.000 1.028 164 V CA -0.765 61.524 62.300 -0.018 0.000 0.860 164 V CB 2.083 33.895 31.823 -0.018 0.000 0.991 164 V HN 0.395 nan 8.190 nan 0.000 0.427 165 V N 3.779 123.660 119.914 -0.056 0.000 2.334 165 V HA 0.357 4.475 4.120 -0.005 0.000 0.281 165 V C -0.270 175.760 176.094 -0.106 0.000 1.016 165 V CA -0.499 61.759 62.300 -0.070 0.000 0.832 165 V CB 1.606 33.367 31.823 -0.103 0.000 0.999 165 V HN 0.879 nan 8.190 nan 0.000 0.439 166 D N 3.747 124.104 120.400 -0.073 0.000 2.347 166 D HA 0.159 4.796 4.640 -0.005 0.000 0.235 166 D C 0.741 176.973 176.300 -0.114 0.000 1.149 166 D CA -0.330 53.620 54.000 -0.084 0.000 0.850 166 D CB 1.445 42.216 40.800 -0.049 0.000 1.061 166 D HN 0.576 nan 8.370 nan 0.000 0.487 167 C N 2.697 121.898 119.300 -0.166 0.000 2.546 167 C HA 0.008 4.465 4.460 -0.005 0.000 0.275 167 C C 2.118 176.867 174.990 -0.402 0.000 1.393 167 C CA 0.683 59.565 59.018 -0.227 0.000 1.703 167 C CB -1.821 25.792 27.740 -0.212 0.000 1.710 167 C HN 0.749 nan 8.230 nan 0.000 0.581 168 T N -3.316 111.045 114.554 -0.321 0.000 3.086 168 T HA 0.104 4.451 4.350 -0.005 0.000 0.250 168 T C 0.942 175.593 174.700 -0.082 0.000 1.074 168 T CA 0.427 62.310 62.100 -0.362 0.000 0.988 168 T CB -0.152 68.711 68.868 -0.009 0.000 0.988 168 T HN 0.483 nan 8.240 nan 0.000 0.530 169 K N 0.974 121.333 120.400 -0.068 0.000 2.618 169 K HA 0.397 4.714 4.320 -0.005 0.000 0.207 169 K C 0.498 177.105 176.600 0.011 0.000 1.058 169 K CA -0.110 56.182 56.287 0.009 0.000 1.086 169 K CB 0.517 33.024 32.500 0.012 0.000 0.827 169 K HN 0.356 nan 8.250 nan 0.000 0.481 170 L N -0.177 121.040 121.223 -0.010 0.000 2.616 170 L HA 0.116 4.454 4.340 -0.005 0.000 0.229 170 L C 1.212 178.113 176.870 0.053 0.000 1.110 170 L CA 0.200 55.051 54.840 0.017 0.000 0.884 170 L CB -0.199 41.860 42.059 -0.000 0.000 1.115 170 L HN 0.441 nan 8.230 nan 0.000 0.481 171 G N 0.926 109.776 108.800 0.085 0.000 2.556 171 G HA2 -0.397 3.560 3.960 -0.005 0.000 0.283 171 G HA3 -0.397 3.560 3.960 -0.005 0.000 0.283 171 G C 0.785 175.756 174.900 0.118 0.000 1.177 171 G CA 0.560 45.726 45.100 0.109 0.000 0.978 171 G HN 0.120 nan 8.290 nan 0.000 0.554 172 T N 2.006 116.618 114.554 0.096 0.000 2.867 172 T HA 0.252 4.600 4.350 -0.005 0.000 0.268 172 T C 1.771 176.537 174.700 0.110 0.000 1.057 172 T CA 2.113 64.272 62.100 0.098 0.000 1.136 172 T CB -0.670 68.243 68.868 0.075 0.000 0.874 172 T HN 1.214 nan 8.240 nan 0.000 0.466 173 G N 0.371 109.227 108.800 0.094 0.000 2.494 173 G HA2 0.636 4.594 3.960 -0.005 0.000 0.270 173 G HA3 0.636 4.594 3.960 -0.005 0.000 0.270 173 G C -0.544 174.431 174.900 0.124 0.000 1.423 173 G CA -0.017 45.141 45.100 0.096 0.000 1.055 173 G HN 0.589 nan 8.290 nan 0.000 0.536 174 A N -2.539 120.344 122.820 0.106 0.000 2.564 174 A HA 0.559 4.876 4.320 -0.005 0.000 0.291 174 A C -1.820 175.816 177.584 0.087 0.000 1.102 174 A CA -0.648 51.467 52.037 0.131 0.000 0.660 174 A CB 0.548 19.701 19.000 0.256 0.000 1.283 174 A HN 1.062 nan 8.150 nan 0.000 0.430 175 Y N 1.142 121.416 120.300 -0.043 0.000 2.316 175 Y HA 0.492 5.039 4.550 -0.004 0.000 0.331 175 Y C 0.332 176.146 175.900 -0.143 0.000 1.083 175 Y CA 0.116 58.164 58.100 -0.085 0.000 1.206 175 Y CB 0.781 39.188 38.460 -0.088 0.000 1.195 175 Y HN 0.709 nan 8.280 nan 0.000 0.497 176 N N 6.196 124.501 118.700 -0.658 0.000 2.437 176 N HA 0.277 5.014 4.740 -0.005 0.000 0.243 176 N C -0.950 174.070 175.510 -0.817 0.000 1.041 176 N CA -0.389 52.318 53.050 -0.572 0.000 0.940 176 N CB 0.294 38.542 38.487 -0.399 0.000 1.133 176 N HN 0.632 nan 8.380 nan 0.000 0.506 177 I N 5.514 125.747 120.570 -0.560 0.000 2.742 177 I HA 0.013 4.180 4.170 -0.005 0.000 0.287 177 I C -1.599 174.326 176.117 -0.320 0.000 1.186 177 I CA -1.109 59.924 61.300 -0.446 0.000 1.417 177 I CB 0.176 37.880 38.000 -0.493 0.000 1.377 177 I HN 0.412 nan 8.210 nan 0.000 0.556 178 P HA 0.144 nan 4.420 nan 0.000 0.274 178 P C -0.232 176.992 177.300 -0.127 0.000 1.246 178 P CA -0.328 62.669 63.100 -0.173 0.000 0.795 178 P CB 0.681 32.308 31.700 -0.121 0.000 1.006 179 N N -0.374 118.243 118.700 -0.138 0.000 2.137 179 N HA -0.162 4.575 4.740 -0.005 0.000 0.190 179 N C 0.366 175.814 175.510 -0.103 0.000 1.017 179 N CA 1.620 54.599 53.050 -0.119 0.000 0.859 179 N CB -0.520 37.884 38.487 -0.138 0.000 1.002 179 N HN 0.531 nan 8.380 nan 0.000 0.428 180 D N -0.852 119.467 120.400 -0.134 0.000 2.425 180 D HA 0.188 4.825 4.640 -0.005 0.000 0.240 180 D C 0.447 176.738 176.300 -0.015 0.000 1.080 180 D CA -0.554 53.392 54.000 -0.089 0.000 0.836 180 D CB 1.478 42.174 40.800 -0.173 0.000 1.125 180 D HN -0.055 nan 8.370 nan 0.000 0.525 181 V N 1.318 121.267 119.914 0.058 0.000 3.647 181 V HA 0.114 4.231 4.120 -0.005 0.000 0.279 181 V C 1.594 177.761 176.094 0.121 0.000 1.314 181 V CA 0.388 62.771 62.300 0.138 0.000 1.125 181 V CB -0.352 31.625 31.823 0.256 0.000 0.907 181 V HN 0.464 nan 8.190 nan 0.000 0.434 182 T N 1.105 115.719 114.554 0.100 0.000 2.699 182 T HA -0.215 4.132 4.350 -0.005 0.000 0.268 182 T C 1.630 176.378 174.700 0.080 0.000 1.036 182 T CA 2.438 64.614 62.100 0.126 0.000 1.147 182 T CB -0.257 68.709 68.868 0.164 0.000 0.862 182 T HN 0.541 nan 8.240 nan 0.000 0.446 183 K N 0.203 120.640 120.400 0.062 0.000 2.404 183 K HA 0.262 4.580 4.320 -0.005 0.000 0.194 183 K C 0.009 176.641 176.600 0.053 0.000 1.023 183 K CA -0.113 56.202 56.287 0.045 0.000 1.094 183 K CB 0.066 32.589 32.500 0.039 0.000 0.841 183 K HN 0.322 nan 8.250 nan 0.000 0.523 184 L N 2.168 123.436 121.223 0.075 0.000 2.380 184 L HA 0.103 4.440 4.340 -0.005 0.000 0.273 184 L C 0.031 176.929 176.870 0.045 0.000 1.138 184 L CA -0.280 54.606 54.840 0.077 0.000 0.832 184 L CB 0.362 42.504 42.059 0.139 0.000 1.124 184 L HN 0.160 nan 8.230 nan 0.000 0.454 185 N N 4.548 123.264 118.700 0.027 0.000 2.430 185 N HA 0.536 5.273 4.740 -0.005 0.000 0.292 185 N C -0.903 174.611 175.510 0.006 0.000 1.051 185 N CA -0.448 52.613 53.050 0.018 0.000 0.917 185 N CB 2.292 40.787 38.487 0.013 0.000 1.164 185 N HN 0.383 nan 8.380 nan 0.000 0.484 186 L N 1.434 122.674 121.223 0.029 0.000 2.333 186 L HA 0.469 4.806 4.340 -0.005 0.000 0.280 186 L C 0.089 176.954 176.870 -0.010 0.000 1.004 186 L CA -0.535 54.298 54.840 -0.012 0.000 0.820 186 L CB 1.692 43.736 42.059 -0.025 0.000 1.247 186 L HN 0.278 nan 8.230 nan 0.000 0.416 187 E N 2.060 122.179 120.200 -0.135 0.000 2.218 187 E HA 0.562 4.909 4.350 -0.005 0.000 0.263 187 E C -1.041 175.404 176.600 -0.259 0.000 0.879 187 E CA -0.409 55.902 56.400 -0.149 0.000 0.762 187 E CB 2.932 32.598 29.700 -0.057 0.000 1.166 187 E HN 0.502 nan 8.360 nan 0.000 0.415 188 T N 1.140 115.480 114.554 -0.356 0.000 2.942 188 T HA 0.196 4.543 4.350 -0.005 0.000 0.327 188 T C -1.396 173.214 174.700 -0.151 0.000 1.360 188 T CA -0.709 61.231 62.100 -0.267 0.000 1.055 188 T CB 1.017 69.680 68.868 -0.342 0.000 1.261 188 T HN 0.447 nan 8.240 nan 0.000 0.485 189 D N 1.871 122.226 120.400 -0.076 0.000 2.462 189 D HA 0.428 5.065 4.640 -0.005 0.000 0.221 189 D C 0.937 177.232 176.300 -0.009 0.000 1.173 189 D CA -0.315 53.672 54.000 -0.022 0.000 0.831 189 D CB 0.036 40.831 40.800 -0.008 0.000 1.001 189 D HN 0.673 nan 8.370 nan 0.000 0.499 190 A N 0.526 123.327 122.820 -0.032 0.000 2.409 190 A HA 0.153 4.471 4.320 -0.005 0.000 0.246 190 A C 0.857 178.457 177.584 0.027 0.000 1.099 190 A CA 0.041 52.064 52.037 -0.024 0.000 0.789 190 A CB 0.492 19.457 19.000 -0.058 0.000 1.053 190 A HN -0.004 nan 8.150 nan 0.000 0.503 191 D N -1.320 119.105 120.400 0.041 0.000 2.324 191 D HA 0.253 4.891 4.640 -0.005 0.000 0.212 191 D C 0.051 176.555 176.300 0.339 0.000 0.984 191 D CA 1.502 55.617 54.000 0.193 0.000 0.885 191 D CB 0.157 41.134 40.800 0.295 0.000 0.996 191 D HN 0.542 nan 8.370 nan 0.000 0.505 192 F N -1.399 118.619 119.950 0.114 0.000 2.817 192 F HA 0.515 5.039 4.527 -0.004 0.000 0.317 192 F C -1.682 174.196 175.800 0.129 0.000 1.168 192 F CA -1.414 56.661 58.000 0.125 0.000 0.911 192 F CB 0.937 40.012 39.000 0.125 0.000 1.337 192 F HN -0.409 nan 8.300 nan 0.000 0.464 193 I N 2.374 123.122 120.570 0.297 0.000 2.404 193 I HA 0.439 4.606 4.170 -0.005 0.000 0.293 193 I C -1.350 174.951 176.117 0.306 0.000 0.992 193 I CA -0.912 60.504 61.300 0.193 0.000 1.149 193 I CB 1.845 39.955 38.000 0.182 0.000 1.315 193 I HN 0.547 nan 8.210 nan 0.000 0.446 194 L N 7.194 128.565 121.223 0.247 0.000 2.277 194 L HA 0.670 5.007 4.340 -0.005 0.000 0.284 194 L C -0.070 176.939 176.870 0.232 0.000 1.028 194 L CA -0.240 54.769 54.840 0.281 0.000 0.835 194 L CB 0.980 43.222 42.059 0.306 0.000 1.215 194 L HN 0.661 nan 8.230 nan 0.000 0.425 195 A N 6.877 129.820 122.820 0.205 0.000 2.260 195 A HA 0.653 4.971 4.320 -0.005 0.000 0.312 195 A C -0.408 177.293 177.584 0.194 0.000 1.321 195 A CA -0.335 51.813 52.037 0.185 0.000 0.928 195 A CB -0.292 18.794 19.000 0.143 0.000 1.158 195 A HN 0.687 nan 8.150 nan 0.000 0.542 196 I N 2.472 123.161 120.570 0.199 0.000 2.321 196 I HA 0.172 4.339 4.170 -0.005 0.000 0.291 196 I C 1.386 177.543 176.117 0.067 0.000 0.998 196 I CA -0.260 61.139 61.300 0.165 0.000 1.227 196 I CB 1.633 39.778 38.000 0.241 0.000 1.368 196 I HN 0.983 nan 8.210 nan 0.000 0.466 197 E N 3.832 124.021 120.200 -0.019 0.000 2.013 197 E HA -0.178 4.169 4.350 -0.005 0.000 0.202 197 E C 0.669 177.247 176.600 -0.037 0.000 1.018 197 E CA 1.575 57.953 56.400 -0.037 0.000 0.834 197 E CB 0.164 29.819 29.700 -0.076 0.000 0.770 197 E HN 0.734 nan 8.360 nan 0.000 0.459 198 T N -1.070 113.444 114.554 -0.067 0.000 2.910 198 T HA 0.146 4.494 4.350 -0.005 0.000 0.293 198 T C 1.125 175.832 174.700 0.011 0.000 1.015 198 T CA -0.065 62.009 62.100 -0.043 0.000 1.094 198 T CB 1.656 70.482 68.868 -0.069 0.000 0.968 198 T HN 0.209 nan 8.240 nan 0.000 0.521 199 S N 1.737 117.434 115.700 -0.006 0.000 2.428 199 S HA 0.043 4.510 4.470 -0.005 0.000 0.230 199 S C 2.239 176.898 174.600 0.098 0.000 1.014 199 S CA 0.676 58.888 58.200 0.019 0.000 0.957 199 S CB -1.138 62.034 63.200 -0.047 0.000 0.784 199 S HN 0.998 nan 8.310 nan 0.000 0.499 200 G N 1.526 110.355 108.800 0.049 0.000 2.402 200 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.216 200 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.216 200 G C 1.387 176.327 174.900 0.067 0.000 1.162 200 G CA 1.086 46.216 45.100 0.050 0.000 0.777 200 G HN 0.527 nan 8.290 nan 0.000 0.539 201 M N -0.110 119.518 119.600 0.046 0.000 2.200 201 M HA 0.209 4.686 4.480 -0.005 0.000 0.265 201 M C 2.048 178.420 176.300 0.120 0.000 1.066 201 M CA 0.988 56.315 55.300 0.044 0.000 1.127 201 M CB -0.541 32.024 32.600 -0.058 0.000 1.379 201 M HN 0.203 nan 8.290 nan 0.000 0.420 202 F N 0.575 120.538 119.950 0.020 0.000 2.126 202 F HA -0.110 4.415 4.527 -0.004 0.000 0.299 202 F C 2.043 177.889 175.800 0.076 0.000 1.096 202 F CA 1.856 59.889 58.000 0.056 0.000 1.255 202 F CB -0.580 38.443 39.000 0.037 0.000 0.997 202 F HN 0.211 nan 8.300 nan 0.000 0.479 203 A N 0.412 123.394 122.820 0.270 0.000 1.902 203 A HA -0.217 4.101 4.320 -0.005 0.000 0.217 203 A C 2.144 179.768 177.584 0.067 0.000 1.181 203 A CA 1.838 53.976 52.037 0.169 0.000 0.623 203 A CB -0.770 18.326 19.000 0.160 0.000 0.818 203 A HN 0.441 nan 8.150 nan 0.000 0.443 204 R N 0.206 120.742 120.500 0.061 0.000 2.066 204 R HA 0.009 4.346 4.340 -0.005 0.000 0.232 204 R C 1.850 178.173 176.300 0.038 0.000 1.131 204 R CA 1.756 57.886 56.100 0.050 0.000 0.955 204 R CB -0.850 29.482 30.300 0.053 0.000 0.851 204 R HN 0.491 nan 8.270 nan 0.000 0.432 205 L N 0.340 121.567 121.223 0.008 0.000 2.093 205 L HA -0.094 4.244 4.340 -0.005 0.000 0.208 205 L C 2.449 179.356 176.870 0.062 0.000 1.085 205 L CA 1.766 56.620 54.840 0.022 0.000 0.755 205 L CB -0.742 41.291 42.059 -0.043 0.000 0.904 205 L HN 0.453 nan 8.230 nan 0.000 0.435 206 N N 0.323 118.992 118.700 -0.052 0.000 2.058 206 N HA -0.202 4.535 4.740 -0.005 0.000 0.191 206 N C 1.945 177.556 175.510 0.169 0.000 1.037 206 N CA 1.221 54.320 53.050 0.081 0.000 0.848 206 N CB 0.027 38.428 38.487 -0.145 0.000 1.021 206 N HN 0.300 nan 8.380 nan 0.000 0.422 207 A N 0.899 123.771 122.820 0.087 0.000 1.972 207 A HA -0.095 4.222 4.320 -0.005 0.000 0.219 207 A C 1.588 179.197 177.584 0.041 0.000 1.169 207 A CA 1.204 53.288 52.037 0.077 0.000 0.635 207 A CB -0.183 18.855 19.000 0.064 0.000 0.810 207 A HN 0.383 nan 8.150 nan 0.000 0.446 208 E N -0.466 119.754 120.200 0.033 0.000 2.465 208 E HA 0.072 4.419 4.350 -0.005 0.000 0.191 208 E C -0.261 176.287 176.600 -0.086 0.000 1.053 208 E CA -0.116 56.288 56.400 0.007 0.000 0.869 208 E CB -0.179 29.558 29.700 0.063 0.000 0.977 208 E HN 0.579 nan 8.360 nan 0.000 0.483 209 R N -0.121 120.261 120.500 -0.197 0.000 3.251 209 R HA -0.221 4.116 4.340 -0.005 0.000 0.249 209 R C 0.719 176.688 176.300 -0.552 0.000 0.949 209 R CA 0.249 55.937 56.100 -0.686 0.000 0.645 209 R CB -2.577 27.267 30.300 -0.760 0.000 1.065 209 R HN 0.178 nan 8.270 nan 0.000 0.452 210 F N 1.112 120.875 119.950 -0.312 0.000 2.216 210 F HA -0.192 4.332 4.527 -0.005 0.000 0.300 210 F C 2.227 178.008 175.800 -0.031 0.000 1.085 210 F CA 1.876 59.840 58.000 -0.059 0.000 1.326 210 F CB -0.003 39.029 39.000 0.053 0.000 1.027 210 F HN 0.451 nan 8.300 nan 0.000 0.497 211 W N 0.077 121.457 121.300 0.132 0.000 2.374 211 W HA -0.177 4.481 4.660 -0.003 0.000 0.288 211 W C 1.735 178.206 176.519 -0.080 0.000 1.218 211 W CA 1.078 58.429 57.345 0.010 0.000 1.245 211 W CB -1.397 28.063 29.460 -0.001 0.000 1.126 211 W HN 0.147 nan 8.180 nan 0.000 0.545 212 D N 1.597 121.684 120.400 -0.522 0.000 2.110 212 D HA -0.135 4.502 4.640 -0.005 0.000 0.202 212 D C 1.823 177.916 176.300 -0.345 0.000 0.975 212 D CA 1.764 55.512 54.000 -0.421 0.000 0.839 212 D CB -0.079 40.225 40.800 -0.826 0.000 0.996 212 D HN -0.100 nan 8.370 nan 0.000 0.464 213 K N -0.464 119.654 120.400 -0.470 0.000 2.074 213 K HA -0.098 4.219 4.320 -0.005 0.000 0.209 213 K C 1.624 177.770 176.600 -0.758 0.000 1.048 213 K CA 1.262 57.198 56.287 -0.584 0.000 0.926 213 K CB -0.177 31.917 32.500 -0.677 0.000 0.713 213 K HN 0.396 nan 8.250 nan 0.000 0.444 214 H N -1.145 117.693 119.070 -0.386 0.000 2.592 214 H HA 0.151 4.705 4.556 -0.005 0.000 0.279 214 H C -0.252 174.976 175.328 -0.167 0.000 1.089 214 H CA -0.247 55.640 56.048 -0.269 0.000 1.150 214 H CB 0.110 29.611 29.762 -0.436 0.000 1.575 214 H HN 0.143 nan 8.280 nan 0.000 0.547 215 N N 1.847 120.493 118.700 -0.091 0.000 2.669 215 N HA -0.183 4.554 4.740 -0.005 0.000 0.266 215 N C -0.749 174.650 175.510 -0.184 0.000 1.024 215 N CA 0.702 53.718 53.050 -0.057 0.000 0.766 215 N CB -1.485 36.990 38.487 -0.021 0.000 0.898 215 N HN 0.542 nan 8.380 nan 0.000 0.548 216 C N -0.431 118.736 119.300 -0.222 0.000 2.797 216 C HA 0.742 5.199 4.460 -0.005 0.000 0.306 216 C C 0.613 175.541 174.990 -0.102 0.000 1.207 216 C CA -1.654 57.083 59.018 -0.468 0.000 1.507 216 C CB 0.782 27.828 27.740 -1.155 0.000 2.028 216 C HN 0.362 nan 8.230 nan 0.000 0.475 217 I N 2.835 123.351 120.570 -0.091 0.000 2.352 217 I HA 0.274 4.441 4.170 -0.005 0.000 0.290 217 I C -0.072 176.105 176.117 0.100 0.000 1.036 217 I CA 0.008 61.321 61.300 0.021 0.000 1.336 217 I CB 0.729 38.749 38.000 0.033 0.000 1.407 217 I HN 0.533 nan 8.210 nan 0.000 0.497 218 L N 7.349 128.655 121.223 0.139 0.000 2.276 218 L HA 0.492 4.830 4.340 -0.005 0.000 0.286 218 L C -0.510 176.575 176.870 0.359 0.000 1.061 218 L CA -0.679 54.294 54.840 0.222 0.000 0.807 218 L CB 1.142 43.267 42.059 0.110 0.000 1.177 218 L HN 0.304 nan 8.230 nan 0.000 0.429 219 V N 1.991 122.111 119.914 0.343 0.000 2.483 219 V HA 0.284 4.401 4.120 -0.005 0.000 0.297 219 V C 0.258 176.483 176.094 0.219 0.000 1.027 219 V CA -0.605 61.862 62.300 0.278 0.000 0.855 219 V CB 1.916 33.877 31.823 0.229 0.000 0.995 219 V HN 0.928 nan 8.190 nan 0.000 0.424 220 S N 5.092 120.809 115.700 0.030 0.000 2.614 220 S HA 0.587 5.055 4.470 -0.005 0.000 0.265 220 S C 0.563 175.131 174.600 -0.053 0.000 1.303 220 S CA -0.520 57.650 58.200 -0.050 0.000 1.000 220 S CB 1.286 64.259 63.200 -0.378 0.000 0.935 220 S HN 0.525 nan 8.310 nan 0.000 0.551 221 L N -0.171 121.031 121.223 -0.034 0.000 2.547 221 L HA 0.364 4.701 4.340 -0.005 0.000 0.218 221 L C 0.325 177.163 176.870 -0.054 0.000 1.048 221 L CA -0.217 54.604 54.840 -0.032 0.000 0.859 221 L CB -0.393 41.663 42.059 -0.004 0.000 1.128 221 L HN 0.788 nan 8.230 nan 0.000 0.483 222 K N 1.322 121.688 120.400 -0.056 0.000 3.244 222 K HA -0.136 4.181 4.320 -0.005 0.000 0.270 222 K C 0.334 176.920 176.600 -0.023 0.000 1.016 222 K CA 0.331 56.585 56.287 -0.056 0.000 0.754 222 K CB -1.846 30.601 32.500 -0.089 0.000 1.326 222 K HN 0.626 nan 8.250 nan 0.000 0.465 223 G N -1.525 107.280 108.800 0.009 0.000 2.512 223 G HA2 -0.215 3.743 3.960 -0.005 0.000 0.210 223 G HA3 -0.215 3.743 3.960 -0.005 0.000 0.210 223 G C -0.362 174.550 174.900 0.020 0.000 1.295 223 G CA -0.664 44.479 45.100 0.073 0.000 0.934 223 G HN 0.395 nan 8.290 nan 0.000 0.554 224 V N 3.748 123.670 119.914 0.012 0.000 2.540 224 V HA 0.322 4.440 4.120 -0.005 0.000 0.297 224 V C -1.053 175.010 176.094 -0.052 0.000 1.024 224 V CA 0.071 62.328 62.300 -0.072 0.000 1.105 224 V CB 0.758 32.528 31.823 -0.088 0.000 0.938 224 V HN 0.679 nan 8.190 nan 0.000 0.482 225 P HA 0.165 nan 4.420 nan 0.000 0.264 225 P C -0.101 177.170 177.300 -0.049 0.000 1.193 225 P CA 0.009 63.079 63.100 -0.050 0.000 0.763 225 P CB 0.590 32.264 31.700 -0.045 0.000 0.810 226 A N 3.973 126.765 122.820 -0.046 0.000 2.429 226 A HA 0.007 4.324 4.320 -0.005 0.000 0.242 226 A C 1.844 179.407 177.584 -0.035 0.000 1.088 226 A CA -0.070 51.941 52.037 -0.044 0.000 0.784 226 A CB -0.138 18.831 19.000 -0.052 0.000 1.038 226 A HN 0.644 nan 8.150 nan 0.000 0.501 227 R N 0.533 121.014 120.500 -0.032 0.000 2.091 227 R HA -0.168 4.169 4.340 -0.005 0.000 0.238 227 R C 2.152 178.448 176.300 -0.007 0.000 1.136 227 R CA 1.804 57.890 56.100 -0.023 0.000 0.959 227 R CB -0.470 29.816 30.300 -0.024 0.000 0.856 227 R HN 0.829 nan 8.270 nan 0.000 0.437 228 A N -0.165 122.648 122.820 -0.012 0.000 1.933 228 A HA -0.139 4.178 4.320 -0.005 0.000 0.218 228 A C 2.140 179.750 177.584 0.043 0.000 1.175 228 A CA 2.019 54.060 52.037 0.006 0.000 0.628 228 A CB -0.806 18.175 19.000 -0.033 0.000 0.814 228 A HN 0.452 nan 8.150 nan 0.000 0.444 229 T N -0.208 114.350 114.554 0.007 0.000 2.708 229 T HA -0.146 4.201 4.350 -0.005 0.000 0.266 229 T C 2.058 176.816 174.700 0.096 0.000 1.037 229 T CA 1.605 63.726 62.100 0.034 0.000 1.146 229 T CB -0.244 68.614 68.868 -0.017 0.000 0.865 229 T HN 0.549 nan 8.240 nan 0.000 0.435 230 R N 0.764 121.292 120.500 0.046 0.000 2.083 230 R HA 0.015 4.352 4.340 -0.005 0.000 0.237 230 R C 2.797 179.136 176.300 0.066 0.000 1.137 230 R CA 1.237 57.358 56.100 0.035 0.000 0.951 230 R CB -0.230 30.065 30.300 -0.009 0.000 0.851 230 R HN 0.317 nan 8.270 nan 0.000 0.434 231 R N -0.296 120.246 120.500 0.071 0.000 2.091 231 R HA -0.157 4.180 4.340 -0.005 0.000 0.238 231 R C 2.180 178.560 176.300 0.134 0.000 1.136 231 R CA 1.637 57.784 56.100 0.079 0.000 0.959 231 R CB -0.436 29.901 30.300 0.062 0.000 0.856 231 R HN 0.177 nan 8.270 nan 0.000 0.437 232 F N 1.380 121.348 119.950 0.029 0.000 2.102 232 F HA -0.181 4.344 4.527 -0.005 0.000 0.298 232 F C 2.083 177.921 175.800 0.063 0.000 1.105 232 F CA 1.484 59.513 58.000 0.049 0.000 1.239 232 F CB -0.154 38.877 39.000 0.051 0.000 0.991 232 F HN -0.098 nan 8.300 nan 0.000 0.474 233 I N 0.049 120.756 120.570 0.229 0.000 2.226 233 I HA -0.315 3.852 4.170 -0.005 0.000 0.245 233 I C 2.504 178.674 176.117 0.088 0.000 1.100 233 I CA 1.517 62.900 61.300 0.139 0.000 1.374 233 I CB -0.558 37.526 38.000 0.139 0.000 1.057 233 I HN 0.109 nan 8.210 nan 0.000 0.413 234 K N 1.069 121.518 120.400 0.081 0.000 2.057 234 K HA -0.171 4.146 4.320 -0.005 0.000 0.207 234 K C 2.335 178.987 176.600 0.087 0.000 1.049 234 K CA 1.326 57.673 56.287 0.100 0.000 0.931 234 K CB 0.021 32.562 32.500 0.067 0.000 0.714 234 K HN 0.218 nan 8.250 nan 0.000 0.440 235 R N 0.349 120.859 120.500 0.017 0.000 2.081 235 R HA -0.085 4.252 4.340 -0.005 0.000 0.235 235 R C 2.445 178.730 176.300 -0.025 0.000 1.131 235 R CA 1.241 57.327 56.100 -0.023 0.000 0.960 235 R CB -0.345 29.917 30.300 -0.064 0.000 0.856 235 R HN 0.221 nan 8.270 nan 0.000 0.436 236 L N -0.339 120.845 121.223 -0.066 0.000 2.017 236 L HA -0.238 4.099 4.340 -0.005 0.000 0.208 236 L C 2.811 179.751 176.870 0.117 0.000 1.073 236 L CA 1.472 56.316 54.840 0.006 0.000 0.745 236 L CB -0.738 41.261 42.059 -0.100 0.000 0.894 236 L HN 0.393 nan 8.230 nan 0.000 0.432 237 H N 0.408 119.497 119.070 0.031 0.000 2.267 237 H HA -0.205 4.348 4.556 -0.005 0.000 0.297 237 H C 2.054 177.407 175.328 0.041 0.000 1.080 237 H CA 2.230 58.311 56.048 0.055 0.000 1.278 237 H CB 0.259 30.052 29.762 0.053 0.000 1.365 237 H HN 0.388 nan 8.280 nan 0.000 0.489 238 E N 0.077 120.178 120.200 -0.165 0.000 2.072 238 E HA -0.118 4.229 4.350 -0.005 0.000 0.190 238 E C 2.300 178.791 176.600 -0.181 0.000 0.982 238 E CA 1.129 57.396 56.400 -0.222 0.000 0.803 238 E CB 0.151 29.808 29.700 -0.072 0.000 0.755 238 E HN 0.631 nan 8.360 nan 0.000 0.453 239 E N -0.464 119.637 120.200 -0.164 0.000 2.285 239 E HA -0.073 4.274 4.350 -0.005 0.000 0.194 239 E C 1.001 177.282 176.600 -0.531 0.000 0.997 239 E CA 0.637 56.846 56.400 -0.318 0.000 0.845 239 E CB 0.221 29.724 29.700 -0.329 0.000 0.782 239 E HN 0.351 nan 8.360 nan 0.000 0.491 240 H N -0.287 118.743 119.070 -0.068 0.000 2.785 240 H HA 0.064 4.617 4.556 -0.005 0.000 0.268 240 H C -0.362 174.946 175.328 -0.033 0.000 1.153 240 H CA 0.005 56.027 56.048 -0.044 0.000 1.111 240 H CB 0.639 30.379 29.762 -0.036 0.000 1.633 240 H HN 0.048 nan 8.280 nan 0.000 0.576 241 D N 1.309 121.696 120.400 -0.021 0.000 2.705 241 D HA -0.177 4.460 4.640 -0.005 0.000 0.240 241 D C -0.880 175.463 176.300 0.073 0.000 1.137 241 D CA 0.279 54.263 54.000 -0.027 0.000 0.677 241 D CB -1.484 39.317 40.800 0.001 0.000 1.049 241 D HN 0.378 nan 8.370 nan 0.000 0.427 242 L N 0.492 121.790 121.223 0.124 0.000 2.298 242 L HA 0.529 4.866 4.340 -0.005 0.000 0.284 242 L C -1.883 175.217 176.870 0.384 0.000 1.013 242 L CA -2.062 52.920 54.840 0.236 0.000 0.824 242 L CB 1.736 43.919 42.059 0.207 0.000 1.221 242 L HN -0.093 nan 8.230 nan 0.000 0.418 243 P HA -0.030 nan 4.420 nan 0.000 0.265 243 P C -0.711 176.739 177.300 0.251 0.000 1.187 243 P CA -0.065 63.220 63.100 0.308 0.000 0.766 243 P CB 0.653 32.504 31.700 0.251 0.000 0.820 244 V N 5.067 125.047 119.914 0.110 0.000 2.293 244 V HA 0.227 4.344 4.120 -0.005 0.000 0.275 244 V C 0.150 176.255 176.094 0.018 0.000 1.021 244 V CA -0.299 62.037 62.300 0.061 0.000 0.815 244 V CB 0.348 32.136 31.823 -0.060 0.000 1.025 244 V HN 0.358 nan 8.190 nan 0.000 0.448 245 L N 5.697 126.937 121.223 0.027 0.000 2.264 245 L HA 0.584 4.921 4.340 -0.005 0.000 0.289 245 L C -0.423 176.442 176.870 -0.009 0.000 1.044 245 L CA -0.621 54.134 54.840 -0.142 0.000 0.807 245 L CB 1.665 43.560 42.059 -0.273 0.000 1.192 245 L HN 0.315 nan 8.230 nan 0.000 0.425 246 V N 3.777 123.687 119.914 -0.008 0.000 2.398 246 V HA 0.354 4.472 4.120 -0.005 0.000 0.286 246 V C -0.567 175.626 176.094 0.165 0.000 1.026 246 V CA -0.482 61.895 62.300 0.128 0.000 0.868 246 V CB 1.866 33.844 31.823 0.258 0.000 0.982 246 V HN 0.413 nan 8.190 nan 0.000 0.443 247 F N 5.396 125.362 119.950 0.026 0.000 2.434 247 F HA 0.705 5.229 4.527 -0.005 0.000 0.355 247 F C 0.261 176.095 175.800 0.056 0.000 1.115 247 F CA -0.745 57.274 58.000 0.031 0.000 1.010 247 F CB 1.278 40.289 39.000 0.018 0.000 1.234 247 F HN 0.663 nan 8.300 nan 0.000 0.439 248 T N 1.487 116.069 114.554 0.046 0.000 2.910 248 T HA 0.476 4.823 4.350 -0.005 0.000 0.287 248 T C -0.444 174.167 174.700 -0.149 0.000 1.050 248 T CA -1.004 61.050 62.100 -0.075 0.000 1.011 248 T CB 1.435 70.347 68.868 0.073 0.000 1.195 248 T HN 0.299 nan 8.240 nan 0.000 0.540 249 D N 0.477 120.789 120.400 -0.147 0.000 2.419 249 D HA 0.295 4.932 4.640 -0.005 0.000 0.236 249 D C 0.750 176.993 176.300 -0.094 0.000 1.165 249 D CA 0.340 54.261 54.000 -0.132 0.000 0.882 249 D CB 0.407 41.135 40.800 -0.121 0.000 1.201 249 D HN 0.856 nan 8.370 nan 0.000 0.443 250 G N 1.179 109.945 108.800 -0.058 0.000 3.161 250 G HA2 0.403 4.360 3.960 -0.005 0.000 0.293 250 G HA3 0.403 4.360 3.960 -0.005 0.000 0.293 250 G C -0.683 174.073 174.900 -0.240 0.000 0.893 250 G CA -0.450 44.636 45.100 -0.023 0.000 1.756 250 G HN 0.449 nan 8.290 nan 0.000 0.549 251 D N 0.202 120.222 120.400 -0.632 0.000 2.615 251 D HA 0.346 4.984 4.640 -0.005 0.000 0.267 251 D C -2.511 173.444 176.300 -0.576 0.000 1.236 251 D CA -1.776 51.973 54.000 -0.418 0.000 0.839 251 D CB 1.176 41.870 40.800 -0.177 0.000 1.380 251 D HN -0.079 nan 8.370 nan 0.000 0.433 252 P HA -0.147 nan 4.420 nan 0.000 0.215 252 P C 1.032 178.344 177.300 0.020 0.000 1.153 252 P CA 1.165 64.261 63.100 -0.006 0.000 0.853 252 P CB -0.070 31.679 31.700 0.082 0.000 0.788 253 Y N 0.640 120.877 120.300 -0.105 0.000 2.145 253 Y HA -0.130 4.417 4.550 -0.005 0.000 0.286 253 Y C 2.505 178.361 175.900 -0.074 0.000 1.145 253 Y CA 2.089 60.144 58.100 -0.075 0.000 1.148 253 Y CB -1.135 37.275 38.460 -0.084 0.000 0.981 253 Y HN -0.121 nan 8.280 nan 0.000 0.507 254 G N -1.176 107.585 108.800 -0.066 0.000 2.446 254 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.217 254 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.217 254 G C 1.494 176.425 174.900 0.052 0.000 1.168 254 G CA 1.264 46.316 45.100 -0.080 0.000 0.771 254 G HN 0.571 nan 8.290 nan 0.000 0.551 255 Y N 0.001 120.346 120.300 0.076 0.000 2.176 255 Y HA 0.148 4.695 4.550 -0.005 0.000 0.291 255 Y C 2.630 178.487 175.900 -0.072 0.000 1.122 255 Y CA 0.235 58.383 58.100 0.080 0.000 1.128 255 Y CB -0.099 38.470 38.460 0.182 0.000 1.005 255 Y HN 0.005 nan 8.280 nan 0.000 0.509 256 L N -0.266 121.008 121.223 0.085 0.000 2.567 256 L HA 0.034 4.371 4.340 -0.005 0.000 0.225 256 L C 1.136 177.910 176.870 -0.160 0.000 1.119 256 L CA 0.311 55.140 54.840 -0.019 0.000 0.871 256 L CB -0.204 41.893 42.059 0.065 0.000 1.036 256 L HN 0.362 nan 8.230 nan 0.000 0.459 257 N N -0.446 118.080 118.700 -0.290 0.000 2.677 257 N HA 0.180 4.917 4.740 -0.005 0.000 0.242 257 N C 1.817 177.082 175.510 -0.408 0.000 1.044 257 N CA 0.292 53.079 53.050 -0.437 0.000 0.934 257 N CB 0.755 38.737 38.487 -0.841 0.000 1.595 257 N HN 0.109 nan 8.380 nan 0.000 0.459 258 I N 0.890 121.216 120.570 -0.406 0.000 2.141 258 I HA -0.240 3.928 4.170 -0.005 0.000 0.236 258 I C 2.469 178.511 176.117 -0.126 0.000 1.071 258 I CA 1.197 62.359 61.300 -0.229 0.000 1.345 258 I CB -0.464 37.445 38.000 -0.151 0.000 1.066 258 I HN 0.089 nan 8.210 nan 0.000 0.406 259 Y N 1.984 122.186 120.300 -0.164 0.000 2.145 259 Y HA -0.248 4.299 4.550 -0.005 0.000 0.286 259 Y C 2.818 178.527 175.900 -0.318 0.000 1.145 259 Y CA 1.628 59.637 58.100 -0.151 0.000 1.148 259 Y CB -0.444 37.997 38.460 -0.032 0.000 0.981 259 Y HN -0.047 nan 8.280 nan 0.000 0.507 260 R N -0.472 119.688 120.500 -0.566 0.000 2.091 260 R HA -0.172 4.165 4.340 -0.005 0.000 0.238 260 R C 1.983 177.915 176.300 -0.614 0.000 1.136 260 R CA 2.181 57.753 56.100 -0.881 0.000 0.959 260 R CB -0.563 29.317 30.300 -0.701 0.000 0.856 260 R HN 0.386 nan 8.270 nan 0.000 0.437 261 T N 1.559 115.872 114.554 -0.402 0.000 2.746 261 T HA -0.148 4.199 4.350 -0.005 0.000 0.267 261 T C 1.658 176.192 174.700 -0.277 0.000 1.039 261 T CA 1.111 63.041 62.100 -0.285 0.000 1.142 261 T CB -0.187 68.556 68.868 -0.209 0.000 0.866 261 T HN 0.104 nan 8.240 nan 0.000 0.444 262 L N 1.124 122.164 121.223 -0.304 0.000 2.046 262 L HA 0.031 4.368 4.340 -0.005 0.000 0.208 262 L C 2.346 179.026 176.870 -0.316 0.000 1.077 262 L CA 1.807 56.494 54.840 -0.254 0.000 0.747 262 L CB -0.434 41.506 42.059 -0.198 0.000 0.896 262 L HN 0.097 nan 8.230 nan 0.000 0.432 263 K N -1.715 118.366 120.400 -0.533 0.000 2.076 263 K HA 0.020 4.337 4.320 -0.005 0.000 0.204 263 K C 0.527 176.943 176.600 -0.306 0.000 1.051 263 K CA 0.580 56.577 56.287 -0.483 0.000 0.949 263 K CB 0.312 32.313 32.500 -0.832 0.000 0.726 263 K HN 0.139 nan 8.250 nan 0.000 0.443 275 K N 2.185 122.576 120.400 -0.016 0.000 2.286 275 K HA -0.030 4.287 4.320 -0.005 0.000 0.203 275 K C 1.375 177.966 176.600 -0.015 0.000 1.045 275 K CA 0.840 57.120 56.287 -0.012 0.000 0.935 275 K CB 0.065 32.556 32.500 -0.015 0.000 0.737 275 K HN 0.531 nan 8.250 nan 0.000 0.460 276 L N 1.275 122.483 121.223 -0.024 0.000 2.700 276 L HA 0.069 4.406 4.340 -0.005 0.000 0.234 276 L C 0.586 177.438 176.870 -0.030 0.000 1.156 276 L CA -0.356 54.471 54.840 -0.022 0.000 0.946 276 L CB 0.199 42.242 42.059 -0.027 0.000 1.216 276 L HN -0.035 nan 8.230 nan 0.000 0.493 277 S N 0.600 116.279 115.700 -0.035 0.000 2.579 277 S HA 0.413 4.880 4.470 -0.005 0.000 0.275 277 S C -0.113 174.464 174.600 -0.038 0.000 1.345 277 S CA -0.259 57.907 58.200 -0.057 0.000 1.031 277 S CB 1.124 64.292 63.200 -0.053 0.000 0.892 277 S HN 0.207 nan 8.310 nan 0.000 0.529 278 I N 2.660 123.183 120.570 -0.079 0.000 2.668 278 I HA 0.285 4.452 4.170 -0.005 0.000 0.276 278 I C -1.893 174.171 176.117 -0.088 0.000 1.139 278 I CA -2.136 59.112 61.300 -0.086 0.000 1.133 278 I CB 1.693 39.597 38.000 -0.159 0.000 1.327 278 I HN 0.467 nan 8.210 nan 0.000 0.520 279 P HA -0.181 nan 4.420 nan 0.000 0.218 279 P C 1.366 178.714 177.300 0.080 0.000 1.148 279 P CA 1.076 64.205 63.100 0.050 0.000 0.822 279 P CB 0.319 32.079 31.700 0.101 0.000 0.784 280 A N -0.622 122.234 122.820 0.059 0.000 2.235 280 A HA 0.345 4.663 4.320 -0.005 0.000 0.208 280 A C 1.267 178.876 177.584 0.041 0.000 1.172 280 A CA 0.260 52.351 52.037 0.090 0.000 0.786 280 A CB -1.075 18.015 19.000 0.150 0.000 0.804 280 A HN 0.245 nan 8.150 nan 0.000 0.479 281 A N 0.230 123.031 122.820 -0.031 0.000 2.511 281 A HA 0.484 4.801 4.320 -0.005 0.000 0.242 281 A C 0.315 178.030 177.584 0.219 0.000 1.069 281 A CA 0.102 52.153 52.037 0.022 0.000 0.763 281 A CB -0.007 18.969 19.000 -0.041 0.000 1.001 281 A HN 0.447 nan 8.150 nan 0.000 0.498 282 R N 1.379 121.984 120.500 0.175 0.000 2.494 282 R HA 0.392 4.730 4.340 -0.005 0.000 0.305 282 R C -0.673 175.591 176.300 -0.061 0.000 0.959 282 R CA -0.643 55.535 56.100 0.130 0.000 0.864 282 R CB 1.562 31.901 30.300 0.063 0.000 1.159 282 R HN 0.622 nan 8.270 nan 0.000 0.446 283 L N 6.704 127.788 121.223 -0.233 0.000 2.295 283 L HA 0.192 4.529 4.340 -0.005 0.000 0.288 283 L C 0.806 177.495 176.870 -0.302 0.000 1.079 283 L CA 0.350 54.953 54.840 -0.395 0.000 0.830 283 L CB 0.255 41.906 42.059 -0.680 0.000 1.200 283 L HN 0.902 nan 8.230 nan 0.000 0.438 284 I N 1.948 122.292 120.570 -0.377 0.000 2.876 284 I HA 0.385 4.552 4.170 -0.005 0.000 0.264 284 I C 0.757 176.796 176.117 -0.131 0.000 1.204 284 I CA 0.381 61.372 61.300 -0.516 0.000 1.485 284 I CB 0.190 37.708 38.000 -0.803 0.000 1.103 284 I HN 0.579 nan 8.210 nan 0.000 0.446 285 G N 0.322 109.153 108.800 0.053 0.000 2.328 285 G HA2 0.351 4.308 3.960 -0.005 0.000 0.295 285 G HA3 0.351 4.308 3.960 -0.005 0.000 0.295 285 G C -1.386 173.791 174.900 0.461 0.000 1.413 285 G CA -0.582 44.690 45.100 0.287 0.000 0.817 285 G HN -0.137 nan 8.290 nan 0.000 0.546 286 V N 2.101 122.272 119.914 0.428 0.000 2.390 286 V HA 0.369 4.486 4.120 -0.005 0.000 0.260 286 V C 1.302 177.623 176.094 0.379 0.000 1.043 286 V CA 0.466 62.983 62.300 0.363 0.000 1.047 286 V CB -0.198 31.751 31.823 0.211 0.000 1.066 286 V HN 1.030 nan 8.190 nan 0.000 0.481 287 T N 3.781 118.496 114.554 0.268 0.000 2.849 287 T HA 0.329 4.677 4.350 -0.005 0.000 0.284 287 T C -1.629 173.191 174.700 0.199 0.000 1.004 287 T CA -1.862 60.315 62.100 0.128 0.000 1.021 287 T CB 1.506 70.358 68.868 -0.028 0.000 1.013 287 T HN 0.351 nan 8.240 nan 0.000 0.527 288 P HA -0.102 nan 4.420 nan 0.000 0.216 288 P C 1.704 179.078 177.300 0.123 0.000 1.150 288 P CA 0.883 64.079 63.100 0.160 0.000 0.837 288 P CB 0.061 31.834 31.700 0.122 0.000 0.786 289 Q N 0.013 119.861 119.800 0.081 0.000 2.124 289 Q HA -0.168 4.169 4.340 -0.005 0.000 0.202 289 Q C 1.645 177.739 176.000 0.157 0.000 0.977 289 Q CA 1.687 57.540 55.803 0.084 0.000 0.850 289 Q CB -1.142 27.619 28.738 0.038 0.000 0.901 289 Q HN 0.141 nan 8.270 nan 0.000 0.429 290 D N -0.262 120.281 120.400 0.238 0.000 2.149 290 D HA -0.159 4.478 4.640 -0.005 0.000 0.198 290 D C 1.789 178.332 176.300 0.404 0.000 0.990 290 D CA 1.188 55.444 54.000 0.427 0.000 0.839 290 D CB -0.170 40.906 40.800 0.460 0.000 0.948 290 D HN 0.373 nan 8.370 nan 0.000 0.460 291 I N 0.680 121.410 120.570 0.266 0.000 2.208 291 I HA -0.249 3.919 4.170 -0.005 0.000 0.245 291 I C 2.146 178.375 176.117 0.187 0.000 1.097 291 I CA 0.615 62.042 61.300 0.212 0.000 1.363 291 I CB -0.103 37.995 38.000 0.163 0.000 1.051 291 I HN 0.008 nan 8.210 nan 0.000 0.413 292 I N 0.542 121.201 120.570 0.150 0.000 2.193 292 I HA -0.230 3.937 4.170 -0.005 0.000 0.240 292 I C 2.167 178.334 176.117 0.083 0.000 1.084 292 I CA 1.611 62.971 61.300 0.101 0.000 1.365 292 I CB -1.415 36.626 38.000 0.068 0.000 1.064 292 I HN 0.217 nan 8.210 nan 0.000 0.410 293 D N 0.126 120.569 120.400 0.071 0.000 2.144 293 D HA -0.198 4.439 4.640 -0.005 0.000 0.199 293 D C 1.835 178.017 176.300 -0.197 0.000 0.984 293 D CA 1.527 55.478 54.000 -0.083 0.000 0.834 293 D CB -0.284 40.421 40.800 -0.158 0.000 0.955 293 D HN 0.409 nan 8.370 nan 0.000 0.465 294 Y N -0.082 120.309 120.300 0.152 0.000 2.468 294 Y HA 0.112 4.659 4.550 -0.004 0.000 0.268 294 Y C 0.089 176.110 175.900 0.203 0.000 1.177 294 Y CA -0.328 57.879 58.100 0.178 0.000 1.265 294 Y CB 0.259 38.895 38.460 0.295 0.000 1.103 294 Y HN -0.192 nan 8.280 nan 0.000 0.522 295 D N 0.865 121.411 120.400 0.244 0.000 2.689 295 D HA -0.200 4.437 4.640 -0.005 0.000 0.237 295 D C -0.750 175.687 176.300 0.228 0.000 1.148 295 D CA 0.309 54.434 54.000 0.207 0.000 0.656 295 D CB -0.909 40.010 40.800 0.198 0.000 1.050 295 D HN 0.249 nan 8.370 nan 0.000 0.426 296 L N 0.026 121.371 121.223 0.203 0.000 2.439 296 L HA 0.389 4.726 4.340 -0.005 0.000 0.269 296 L C -1.433 175.463 176.870 0.042 0.000 1.179 296 L CA -1.790 53.119 54.840 0.114 0.000 0.828 296 L CB 0.153 42.277 42.059 0.107 0.000 1.106 296 L HN 0.026 nan 8.230 nan 0.000 0.467 297 P HA 0.052 nan 4.420 nan 0.000 0.264 297 P C -0.494 176.811 177.300 0.009 0.000 1.193 297 P CA -0.009 63.075 63.100 -0.026 0.000 0.763 297 P CB 0.592 32.251 31.700 -0.068 0.000 0.810 298 T N -0.303 114.267 114.554 0.027 0.000 2.883 298 T HA 0.518 4.865 4.350 -0.005 0.000 0.284 298 T C -1.008 173.747 174.700 0.090 0.000 1.041 298 T CA -0.614 61.520 62.100 0.057 0.000 1.007 298 T CB 1.584 70.487 68.868 0.058 0.000 1.220 298 T HN 0.446 nan 8.240 nan 0.000 0.552 299 H N 0.272 119.338 119.070 -0.006 0.000 2.806 299 H HA 0.458 5.011 4.556 -0.004 0.000 0.367 299 H C -3.091 172.237 175.328 -0.001 0.000 1.136 299 H CA -1.927 54.115 56.048 -0.009 0.000 1.178 299 H CB 2.219 31.969 29.762 -0.020 0.000 1.718 299 H HN 0.365 nan 8.280 nan 0.000 0.540 300 P HA 0.006 nan 4.420 nan 0.000 0.265 300 P C 0.152 177.565 177.300 0.188 0.000 1.187 300 P CA 0.091 63.212 63.100 0.033 0.000 0.766 300 P CB 0.704 32.356 31.700 -0.081 0.000 0.820 301 L N 2.787 124.077 121.223 0.113 0.000 2.490 301 L HA 0.067 4.404 4.340 -0.005 0.000 0.274 301 L C 1.268 178.193 176.870 0.093 0.000 1.201 301 L CA 0.307 55.207 54.840 0.101 0.000 0.869 301 L CB -0.053 42.052 42.059 0.076 0.000 1.123 301 L HN 0.343 nan 8.230 nan 0.000 0.484 302 K N 1.382 121.829 120.400 0.079 0.000 2.102 302 K HA 0.082 4.399 4.320 -0.005 0.000 0.244 302 K C 0.947 177.572 176.600 0.041 0.000 1.021 302 K CA -0.574 55.749 56.287 0.061 0.000 0.913 302 K CB 0.861 33.384 32.500 0.039 0.000 1.062 302 K HN 0.471 nan 8.250 nan 0.000 0.485 303 E N 0.664 120.884 120.200 0.032 0.000 2.068 303 E HA -0.366 3.981 4.350 -0.005 0.000 0.207 303 E C 1.813 178.428 176.600 0.026 0.000 1.032 303 E CA 1.831 58.247 56.400 0.026 0.000 0.839 303 E CB -0.280 29.431 29.700 0.019 0.000 0.758 303 E HN 0.598 nan 8.360 nan 0.000 0.457 304 Q N 0.630 120.441 119.800 0.020 0.000 2.096 304 Q HA -0.242 4.095 4.340 -0.005 0.000 0.204 304 Q C 1.411 177.431 176.000 0.032 0.000 0.982 304 Q CA 1.894 57.709 55.803 0.020 0.000 0.850 304 Q CB -0.090 28.650 28.738 0.005 0.000 0.901 304 Q HN 0.282 nan 8.270 nan 0.000 0.422 305 D N 0.417 120.836 120.400 0.033 0.000 2.104 305 D HA -0.168 4.469 4.640 -0.005 0.000 0.194 305 D C 1.957 178.293 176.300 0.061 0.000 0.994 305 D CA 1.328 55.356 54.000 0.047 0.000 0.830 305 D CB -0.204 40.621 40.800 0.042 0.000 0.959 305 D HN 0.394 nan 8.370 nan 0.000 0.452 306 I N 0.540 121.144 120.570 0.056 0.000 2.226 306 I HA -0.251 3.916 4.170 -0.005 0.000 0.245 306 I C 2.345 178.496 176.117 0.057 0.000 1.100 306 I CA 0.931 62.266 61.300 0.059 0.000 1.374 306 I CB -0.044 37.986 38.000 0.050 0.000 1.057 306 I HN -0.115 nan 8.210 nan 0.000 0.413 307 K N 0.901 121.330 120.400 0.048 0.000 2.097 307 K HA -0.106 4.212 4.320 -0.005 0.000 0.205 307 K C 2.232 178.864 176.600 0.053 0.000 1.050 307 K CA 1.253 57.567 56.287 0.044 0.000 0.938 307 K CB -0.081 32.440 32.500 0.035 0.000 0.718 307 K HN 0.051 nan 8.250 nan 0.000 0.442 308 R N 0.146 120.683 120.500 0.061 0.000 2.073 308 R HA -0.061 4.276 4.340 -0.005 0.000 0.234 308 R C 2.294 178.645 176.300 0.085 0.000 1.134 308 R CA 1.682 57.825 56.100 0.073 0.000 0.952 308 R CB -0.533 29.818 30.300 0.085 0.000 0.850 308 R HN 0.298 nan 8.270 nan 0.000 0.433 309 I N 0.828 121.455 120.570 0.096 0.000 2.142 309 I HA -0.292 3.875 4.170 -0.005 0.000 0.240 309 I C 2.243 178.413 176.117 0.089 0.000 1.078 309 I CA 1.520 62.888 61.300 0.113 0.000 1.343 309 I CB -0.279 37.797 38.000 0.126 0.000 1.046 309 I HN 0.102 nan 8.210 nan 0.000 0.405 310 K N 0.587 121.031 120.400 0.072 0.000 2.097 310 K HA -0.174 4.143 4.320 -0.005 0.000 0.206 310 K C 1.672 178.303 176.600 0.052 0.000 1.049 310 K CA 1.551 57.873 56.287 0.058 0.000 0.933 310 K CB -0.170 32.360 32.500 0.049 0.000 0.717 310 K HN 0.268 nan 8.250 nan 0.000 0.442 311 D N 0.074 120.505 120.400 0.052 0.000 2.117 311 D HA -0.100 4.537 4.640 -0.005 0.000 0.198 311 D C 1.983 178.313 176.300 0.050 0.000 0.982 311 D CA 1.327 55.354 54.000 0.046 0.000 0.828 311 D CB -0.591 40.235 40.800 0.043 0.000 0.967 311 D HN 0.315 nan 8.370 nan 0.000 0.464 312 G N 0.948 109.786 108.800 0.063 0.000 2.459 312 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.217 312 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.217 312 G C 1.738 176.671 174.900 0.056 0.000 1.183 312 G CA 0.446 45.587 45.100 0.068 0.000 0.776 312 G HN 0.251 nan 8.290 nan 0.000 0.552 313 L N -0.167 121.092 121.223 0.059 0.000 2.042 313 L HA -0.093 4.245 4.340 -0.005 0.000 0.210 313 L C 3.004 179.897 176.870 0.037 0.000 1.076 313 L CA 1.338 56.208 54.840 0.050 0.000 0.749 313 L CB -0.237 41.856 42.059 0.056 0.000 0.893 313 L HN 0.159 nan 8.230 nan 0.000 0.432 314 K N -0.983 119.439 120.400 0.036 0.000 2.166 314 K HA 0.004 4.321 4.320 -0.005 0.000 0.201 314 K C 1.222 177.838 176.600 0.026 0.000 1.052 314 K CA 0.684 56.988 56.287 0.029 0.000 0.969 314 K CB 0.104 32.621 32.500 0.028 0.000 0.761 314 K HN 0.204 nan 8.250 nan 0.000 0.459 315 N N 0.697 119.415 118.700 0.030 0.000 2.159 315 N HA -0.031 4.706 4.740 -0.005 0.000 0.217 315 N C -0.762 174.769 175.510 0.034 0.000 1.223 315 N CA 0.118 53.185 53.050 0.028 0.000 0.896 315 N CB 0.770 39.273 38.487 0.026 0.000 1.064 315 N HN 0.083 nan 8.380 nan 0.000 0.518 316 D N 0.893 121.318 120.400 0.042 0.000 2.280 316 D HA 0.078 4.715 4.640 -0.005 0.000 0.243 316 D C 0.241 176.578 176.300 0.061 0.000 1.129 316 D CA -0.145 53.892 54.000 0.061 0.000 0.848 316 D CB 1.231 42.081 40.800 0.083 0.000 1.107 316 D HN -0.051 nan 8.370 nan 0.000 0.471 317 D N 2.955 123.400 120.400 0.075 0.000 2.178 317 D HA -0.160 4.477 4.640 -0.005 0.000 0.202 317 D C 1.554 177.926 176.300 0.121 0.000 0.974 317 D CA 0.663 54.706 54.000 0.072 0.000 0.841 317 D CB -0.187 40.652 40.800 0.064 0.000 0.953 317 D HN 0.533 nan 8.370 nan 0.000 0.478 318 F N 1.459 121.430 119.950 0.036 0.000 2.113 318 F HA -0.168 4.357 4.527 -0.004 0.000 0.297 318 F C 1.998 177.901 175.800 0.173 0.000 1.103 318 F CA 1.017 59.077 58.000 0.100 0.000 1.248 318 F CB -0.458 38.536 39.000 -0.011 0.000 0.999 318 F HN -0.204 nan 8.300 nan 0.000 0.475 319 V N 1.652 121.373 119.914 -0.321 0.000 2.307 319 V HA -0.229 3.888 4.120 -0.005 0.000 0.245 319 V C 2.521 178.551 176.094 -0.106 0.000 1.045 319 V CA 2.151 64.237 62.300 -0.357 0.000 1.024 319 V CB -0.748 30.993 31.823 -0.136 0.000 0.651 319 V HN 0.298 nan 8.190 nan 0.000 0.449 320 R N 0.239 120.713 120.500 -0.042 0.000 2.237 320 R HA -0.073 4.264 4.340 -0.005 0.000 0.219 320 R C 2.361 178.634 176.300 -0.045 0.000 1.080 320 R CA 1.346 57.434 56.100 -0.019 0.000 0.995 320 R CB -0.376 29.921 30.300 -0.005 0.000 0.875 320 R HN 0.557 nan 8.270 nan 0.000 0.462 321 S N -0.271 115.382 115.700 -0.079 0.000 2.558 321 S HA 0.085 4.552 4.470 -0.005 0.000 0.217 321 S C 0.063 174.419 174.600 -0.406 0.000 0.975 321 S CA -0.118 57.950 58.200 -0.219 0.000 0.912 321 S CB 0.257 63.316 63.200 -0.235 0.000 0.776 321 S HN 0.102 nan 8.310 nan 0.000 0.526 322 F N 1.687 121.608 119.950 -0.050 0.000 2.499 322 F HA 0.471 4.995 4.527 -0.005 0.000 0.333 322 F C -1.801 174.016 175.800 0.028 0.000 1.138 322 F CA -2.090 55.920 58.000 0.018 0.000 0.945 322 F CB 2.274 41.326 39.000 0.087 0.000 1.181 322 F HN -0.072 nan 8.300 nan 0.000 0.435 323 P HA -0.113 nan 4.420 nan 0.000 0.217 323 P C 0.738 178.095 177.300 0.095 0.000 1.151 323 P CA 1.427 64.590 63.100 0.104 0.000 0.828 323 P CB 0.370 32.106 31.700 0.061 0.000 0.788 324 E N -0.666 119.590 120.200 0.094 0.000 2.110 324 E HA -0.163 4.185 4.350 -0.005 0.000 0.193 324 E C 1.981 178.517 176.600 -0.107 0.000 0.988 324 E CA 1.169 57.548 56.400 -0.034 0.000 0.804 324 E CB -1.024 28.616 29.700 -0.099 0.000 0.745 324 E HN 0.346 nan 8.360 nan 0.000 0.458 325 W N 1.360 122.636 121.300 -0.040 0.000 2.418 325 W HA -0.093 4.565 4.660 -0.004 0.000 0.292 325 W C 2.344 178.818 176.519 -0.075 0.000 1.213 325 W CA 0.866 58.143 57.345 -0.113 0.000 1.283 325 W CB 0.043 29.354 29.460 -0.249 0.000 1.119 325 W HN 0.089 nan 8.180 nan 0.000 0.542 326 Q N 0.305 120.220 119.800 0.192 0.000 2.084 326 Q HA -0.256 4.082 4.340 -0.005 0.000 0.202 326 Q C 2.176 178.225 176.000 0.082 0.000 0.978 326 Q CA 1.723 57.597 55.803 0.117 0.000 0.844 326 Q CB -0.336 28.449 28.738 0.080 0.000 0.898 326 Q HN 0.230 nan 8.270 nan 0.000 0.426 327 K N 0.312 120.739 120.400 0.046 0.000 2.026 327 K HA -0.146 4.172 4.320 -0.005 0.000 0.208 327 K C 2.025 178.629 176.600 0.006 0.000 1.048 327 K CA 1.195 57.491 56.287 0.015 0.000 0.929 327 K CB -0.141 32.351 32.500 -0.013 0.000 0.713 327 K HN 0.170 nan 8.250 nan 0.000 0.439 328 A N 1.346 124.145 122.820 -0.034 0.000 1.902 328 A HA -0.102 4.215 4.320 -0.005 0.000 0.217 328 A C 2.136 179.757 177.584 0.061 0.000 1.181 328 A CA 1.231 53.234 52.037 -0.058 0.000 0.623 328 A CB -0.578 18.259 19.000 -0.272 0.000 0.818 328 A HN 0.324 nan 8.150 nan 0.000 0.443 329 L N -0.862 120.448 121.223 0.145 0.000 2.093 329 L HA -0.188 4.149 4.340 -0.005 0.000 0.208 329 L C 2.530 179.486 176.870 0.142 0.000 1.085 329 L CA 1.654 56.616 54.840 0.203 0.000 0.755 329 L CB -0.373 41.827 42.059 0.234 0.000 0.904 329 L HN 0.337 nan 8.230 nan 0.000 0.435 330 K N -0.435 120.026 120.400 0.102 0.000 2.097 330 K HA -0.213 4.104 4.320 -0.005 0.000 0.205 330 K C 2.137 178.780 176.600 0.071 0.000 1.050 330 K CA 1.041 57.375 56.287 0.078 0.000 0.938 330 K CB -0.136 32.399 32.500 0.058 0.000 0.718 330 K HN 0.269 nan 8.250 nan 0.000 0.442 331 Q N 0.920 120.758 119.800 0.065 0.000 2.061 331 Q HA -0.209 4.129 4.340 -0.005 0.000 0.204 331 Q C 2.180 178.230 176.000 0.083 0.000 0.984 331 Q CA 1.727 57.566 55.803 0.060 0.000 0.846 331 Q CB -0.031 28.732 28.738 0.042 0.000 0.902 331 Q HN 0.337 nan 8.270 nan 0.000 0.421 332 M N -0.079 119.591 119.600 0.117 0.000 2.175 332 M HA -0.156 4.321 4.480 -0.005 0.000 0.264 332 M C 1.775 178.144 176.300 0.115 0.000 1.063 332 M CA 1.191 56.576 55.300 0.142 0.000 1.119 332 M CB 0.058 32.791 32.600 0.222 0.000 1.377 332 M HN 0.283 nan 8.290 nan 0.000 0.415 333 L N 0.201 121.487 121.223 0.105 0.000 2.017 333 L HA -0.258 4.079 4.340 -0.005 0.000 0.208 333 L C 1.996 178.906 176.870 0.066 0.000 1.073 333 L CA 1.353 56.243 54.840 0.083 0.000 0.745 333 L CB -0.916 41.189 42.059 0.077 0.000 0.894 333 L HN 0.316 nan 8.230 nan 0.000 0.432 334 D N -0.273 120.164 120.400 0.061 0.000 2.117 334 D HA -0.203 4.434 4.640 -0.005 0.000 0.197 334 D C 2.275 178.604 176.300 0.048 0.000 0.987 334 D CA 1.454 55.483 54.000 0.048 0.000 0.829 334 D CB -0.138 40.687 40.800 0.043 0.000 0.961 334 D HN 0.302 nan 8.370 nan 0.000 0.460 335 M N -0.781 118.854 119.600 0.058 0.000 2.175 335 M HA 0.009 4.486 4.480 -0.005 0.000 0.264 335 M C 1.624 177.956 176.300 0.054 0.000 1.063 335 M CA 1.533 56.867 55.300 0.057 0.000 1.119 335 M CB -0.064 32.578 32.600 0.072 0.000 1.377 335 M HN 0.177 nan 8.290 nan 0.000 0.415 336 G N 0.776 109.612 108.800 0.061 0.000 2.148 336 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.254 336 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.254 336 G C 0.121 175.057 174.900 0.061 0.000 0.981 336 G CA 0.234 45.368 45.100 0.055 0.000 0.670 336 G HN 0.605 nan 8.290 nan 0.000 0.528 337 V N -3.101 116.856 119.914 0.073 0.000 3.102 337 V HA 1.031 5.148 4.120 -0.005 0.000 0.312 337 V C -0.229 175.920 176.094 0.092 0.000 1.135 337 V CA -0.799 61.549 62.300 0.079 0.000 1.022 337 V CB 1.865 33.728 31.823 0.067 0.000 1.056 337 V HN 1.033 nan 8.190 nan 0.000 0.436 338 R N 1.702 122.257 120.500 0.091 0.000 2.808 338 R HA 0.987 5.324 4.340 -0.005 0.000 0.272 338 R C -0.886 175.449 176.300 0.058 0.000 0.995 338 R CA -0.516 55.623 56.100 0.065 0.000 0.917 338 R CB 2.224 32.539 30.300 0.024 0.000 1.217 338 R HN 1.465 nan 8.270 nan 0.000 0.471 339 A N 1.196 124.036 122.820 0.033 0.000 2.475 339 A HA 0.468 4.785 4.320 -0.005 0.000 0.301 339 A C -1.078 176.490 177.584 -0.027 0.000 1.059 339 A CA -0.896 51.152 52.037 0.019 0.000 0.710 339 A CB 1.689 20.717 19.000 0.048 0.000 1.288 339 A HN 0.801 nan 8.150 nan 0.000 0.408 340 E N 0.628 120.798 120.200 -0.050 0.000 2.319 340 E HA 0.171 4.519 4.350 -0.005 0.000 0.268 340 E C 0.762 177.292 176.600 -0.115 0.000 1.050 340 E CA -0.317 56.028 56.400 -0.091 0.000 0.878 340 E CB 1.070 30.714 29.700 -0.093 0.000 1.066 340 E HN 0.753 nan 8.360 nan 0.000 0.406 341 Q N 1.245 120.933 119.800 -0.186 0.000 2.224 341 Q HA -0.215 4.122 4.340 -0.005 0.000 0.203 341 Q C 1.133 177.014 176.000 -0.198 0.000 0.970 341 Q CA 1.322 56.959 55.803 -0.277 0.000 0.865 341 Q CB -0.062 28.283 28.738 -0.656 0.000 0.922 341 Q HN 0.505 nan 8.270 nan 0.000 0.445 342 Q N 1.118 120.828 119.800 -0.150 0.000 2.444 342 Q HA 0.009 4.347 4.340 -0.005 0.000 0.206 342 Q C 1.715 177.667 176.000 -0.081 0.000 0.948 342 Q CA 0.789 56.536 55.803 -0.092 0.000 0.946 342 Q CB 0.335 29.028 28.738 -0.075 0.000 1.027 342 Q HN 0.567 nan 8.270 nan 0.000 0.513 343 S N -0.108 115.536 115.700 -0.093 0.000 2.515 343 S HA -0.042 4.426 4.470 -0.005 0.000 0.231 343 S C 1.673 176.195 174.600 -0.131 0.000 0.987 343 S CA 0.366 58.506 58.200 -0.100 0.000 0.936 343 S CB -0.194 62.959 63.200 -0.078 0.000 0.766 343 S HN 0.341 nan 8.310 nan 0.000 0.528 344 L N 1.009 122.175 121.223 -0.094 0.000 2.353 344 L HA 0.038 4.376 4.340 -0.005 0.000 0.220 344 L C 2.872 179.719 176.870 -0.039 0.000 1.133 344 L CA 0.863 55.683 54.840 -0.033 0.000 0.798 344 L CB -0.646 41.434 42.059 0.036 0.000 0.922 344 L HN 0.465 nan 8.230 nan 0.000 0.445 345 A N 0.059 122.846 122.820 -0.055 0.000 2.125 345 A HA -0.234 4.083 4.320 -0.005 0.000 0.219 345 A C 2.370 179.874 177.584 -0.135 0.000 1.156 345 A CA 1.525 53.536 52.037 -0.043 0.000 0.671 345 A CB -0.450 18.531 19.000 -0.032 0.000 0.794 345 A HN 0.401 nan 8.150 nan 0.000 0.459 346 K N -0.846 119.376 120.400 -0.297 0.000 2.113 346 K HA -0.194 4.123 4.320 -0.005 0.000 0.208 346 K C 0.777 177.101 176.600 -0.459 0.000 1.047 346 K CA 1.887 57.907 56.287 -0.446 0.000 0.928 346 K CB -0.330 31.754 32.500 -0.693 0.000 0.716 346 K HN 0.652 nan 8.250 nan 0.000 0.446 347 Y N 0.153 120.343 120.300 -0.184 0.000 2.495 347 Y HA 0.267 4.814 4.550 -0.005 0.000 0.293 347 Y C 0.565 176.451 175.900 -0.023 0.000 1.186 347 Y CA -0.232 57.736 58.100 -0.220 0.000 1.266 347 Y CB 0.827 38.835 38.460 -0.753 0.000 1.101 347 Y HN 0.257 nan 8.280 nan 0.000 0.517 348 G N -0.467 108.395 108.800 0.103 0.000 2.592 348 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.685 348 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.685 348 G C -0.011 174.972 174.900 0.139 0.000 1.278 348 G CA -0.883 44.296 45.100 0.132 0.000 0.822 348 G HN 0.189 nan 8.290 nan 0.000 0.652 349 L N 0.235 121.517 121.223 0.098 0.000 2.191 349 L HA -0.035 4.302 4.340 -0.005 0.000 0.212 349 L C 2.362 179.302 176.870 0.116 0.000 1.103 349 L CA 1.323 56.215 54.840 0.088 0.000 0.769 349 L CB -0.320 41.776 42.059 0.061 0.000 0.908 349 L HN 0.467 nan 8.230 nan 0.000 0.438 350 K N -1.303 119.180 120.400 0.139 0.000 2.374 350 K HA 0.000 4.317 4.320 -0.005 0.000 0.196 350 K C 1.435 178.144 176.600 0.182 0.000 1.023 350 K CA 0.072 56.443 56.287 0.139 0.000 1.103 350 K CB -0.259 32.307 32.500 0.110 0.000 0.848 350 K HN 0.201 nan 8.250 nan 0.000 0.528 351 Y N 2.004 122.372 120.300 0.113 0.000 2.165 351 Y HA -0.284 4.263 4.550 -0.005 0.000 0.286 351 Y C 1.945 177.928 175.900 0.138 0.000 1.155 351 Y CA 1.280 59.466 58.100 0.143 0.000 1.164 351 Y CB -0.070 38.513 38.460 0.204 0.000 0.978 351 Y HN -0.199 nan 8.280 nan 0.000 0.513 352 V N -1.168 118.890 119.914 0.239 0.000 2.332 352 V HA -0.333 3.784 4.120 -0.005 0.000 0.248 352 V C 2.231 178.361 176.094 0.061 0.000 1.055 352 V CA 1.830 64.214 62.300 0.141 0.000 1.038 352 V CB -0.936 30.963 31.823 0.126 0.000 0.651 352 V HN 0.335 nan 8.190 nan 0.000 0.450 353 V N 0.322 120.291 119.914 0.092 0.000 2.407 353 V HA -0.112 4.005 4.120 -0.005 0.000 0.245 353 V C 2.123 178.348 176.094 0.218 0.000 1.041 353 V CA 1.862 64.282 62.300 0.199 0.000 1.040 353 V CB -0.616 31.342 31.823 0.225 0.000 0.671 353 V HN 0.543 nan 8.190 nan 0.000 0.455 354 N N -0.789 117.964 118.700 0.089 0.000 2.409 354 N HA -0.004 4.733 4.740 -0.005 0.000 0.174 354 N C 1.595 177.072 175.510 -0.055 0.000 1.037 354 N CA 1.313 54.389 53.050 0.044 0.000 0.898 354 N CB 0.517 39.022 38.487 0.030 0.000 1.010 354 N HN 0.452 nan 8.380 nan 0.000 0.445 355 T N -1.123 113.302 114.554 -0.216 0.000 3.221 355 T HA 0.059 4.407 4.350 -0.005 0.000 0.250 355 T C 1.472 176.025 174.700 -0.244 0.000 0.988 355 T CA -0.194 61.700 62.100 -0.344 0.000 1.163 355 T CB -0.196 68.178 68.868 -0.824 0.000 1.098 355 T HN 0.052 nan 8.240 nan 0.000 0.422 356 Y N 2.305 122.344 120.300 -0.436 0.000 2.089 356 Y HA -0.024 4.523 4.550 -0.005 0.000 0.282 356 Y C 2.042 177.800 175.900 -0.236 0.000 1.139 356 Y CA 1.467 59.377 58.100 -0.316 0.000 1.123 356 Y CB -0.559 37.701 38.460 -0.333 0.000 0.980 356 Y HN 0.064 nan 8.280 nan 0.000 0.493 357 L N -0.112 121.005 121.223 -0.176 0.000 2.046 357 L HA -0.143 4.194 4.340 -0.005 0.000 0.208 357 L C -0.518 176.259 176.870 -0.155 0.000 1.077 357 L CA 1.228 55.899 54.840 -0.280 0.000 0.747 357 L CB -1.763 40.094 42.059 -0.336 0.000 0.896 357 L HN 0.227 nan 8.230 nan 0.000 0.432 358 P HA -0.182 nan 4.420 nan 0.000 0.215 358 P C 1.302 178.563 177.300 -0.065 0.000 1.153 358 P CA 1.349 64.412 63.100 -0.062 0.000 0.853 358 P CB 0.105 31.817 31.700 0.020 0.000 0.788 359 E N -0.258 119.885 120.200 -0.094 0.000 2.031 359 E HA -0.174 4.174 4.350 -0.005 0.000 0.193 359 E C 2.015 178.559 176.600 -0.095 0.000 0.994 359 E CA 1.128 57.482 56.400 -0.076 0.000 0.800 359 E CB -0.245 29.434 29.700 -0.035 0.000 0.752 359 E HN 0.179 nan 8.360 nan 0.000 0.447 360 K N 0.354 120.625 120.400 -0.214 0.000 2.063 360 K HA -0.151 4.166 4.320 -0.005 0.000 0.208 360 K C 2.183 178.864 176.600 0.134 0.000 1.048 360 K CA 1.068 57.271 56.287 -0.141 0.000 0.928 360 K CB -0.242 31.993 32.500 -0.443 0.000 0.713 360 K HN 0.242 nan 8.250 nan 0.000 0.442 361 I N 1.135 121.721 120.570 0.027 0.000 2.394 361 I HA -0.224 3.943 4.170 -0.005 0.000 0.251 361 I C 2.188 178.386 176.117 0.134 0.000 1.136 361 I CA 1.130 62.501 61.300 0.118 0.000 1.425 361 I CB -0.152 37.791 38.000 -0.095 0.000 1.079 361 I HN 0.098 nan 8.210 nan 0.000 0.425 362 K N -0.046 120.368 120.400 0.024 0.000 2.211 362 K HA -0.123 4.194 4.320 -0.005 0.000 0.203 362 K C 0.371 176.910 176.600 -0.102 0.000 1.050 362 K CA 0.755 57.025 56.287 -0.028 0.000 0.945 362 K CB -0.025 32.458 32.500 -0.028 0.000 0.732 362 K HN 0.124 nan 8.250 nan 0.000 0.451 363 D N 0.652 120.979 120.400 -0.122 0.000 2.462 363 D HA 0.068 4.705 4.640 -0.005 0.000 0.245 363 D C -0.125 175.855 176.300 -0.532 0.000 1.122 363 D CA -0.149 53.702 54.000 -0.247 0.000 0.864 363 D CB 1.079 41.789 40.800 -0.150 0.000 1.098 363 D HN -0.004 nan 8.370 nan 0.000 0.541 364 E N 1.083 120.741 120.200 -0.904 0.000 2.482 364 E HA -0.074 4.273 4.350 -0.005 0.000 0.196 364 E C 1.543 177.635 176.600 -0.846 0.000 1.047 364 E CA 0.303 55.710 56.400 -1.655 0.000 0.869 364 E CB 0.232 29.045 29.700 -1.478 0.000 0.836 364 E HN 0.471 nan 8.360 nan 0.000 0.520 365 S N 0.553 115.976 115.700 -0.462 0.000 2.481 365 S HA -0.111 4.356 4.470 -0.005 0.000 0.231 365 S C 2.068 176.570 174.600 -0.164 0.000 0.996 365 S CA 1.216 59.266 58.200 -0.250 0.000 0.942 365 S CB -0.449 62.644 63.200 -0.178 0.000 0.768 365 S HN 0.297 nan 8.310 nan 0.000 0.520 366 T N -2.764 111.708 114.554 -0.137 0.000 3.107 366 T HA 0.221 4.569 4.350 -0.005 0.000 0.249 366 T C 0.101 174.891 174.700 0.150 0.000 1.096 366 T CA -0.742 61.362 62.100 0.007 0.000 1.012 366 T CB -0.398 68.500 68.868 0.050 0.000 0.977 366 T HN 0.366 nan 8.240 nan 0.000 0.527 367 W N 0.341 121.555 121.300 -0.144 0.000 2.183 367 W HA 0.583 5.241 4.660 -0.004 0.000 0.348 367 W C 0.992 177.359 176.519 -0.253 0.000 1.257 367 W CA -2.016 55.227 57.345 -0.171 0.000 1.324 367 W CB 0.189 29.573 29.460 -0.125 0.000 1.144 367 W HN -0.060 nan 8.180 nan 0.000 0.622 368 L N 2.515 123.653 121.223 -0.142 0.000 2.265 368 L HA 0.215 4.552 4.340 -0.005 0.000 0.195 368 L C -1.124 175.472 176.870 -0.457 0.000 1.083 368 L CA 0.427 54.954 54.840 -0.521 0.000 0.798 368 L CB -2.217 39.141 42.059 -1.169 0.000 0.989 368 L HN 0.077 nan 8.230 nan 0.000 0.472 369 P HA 0.000 nan 4.420 nan 0.000 0.216 369 P CA 0.000 63.119 63.100 0.031 0.000 0.800 369 P CB 0.000 31.851 31.700 0.251 0.000 0.726