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 3hji_1_B DATA FIRST_RESID 45 DATA SEQUENCE YDIMGYLIQI MNRPNPQVEL GPVDTSCALV LCDLKQKDTP VVYASEAFLY DATA SEQUENCE MTGYSNAEVL GRNCRFLQSP DGMVKPKSTR KYVDSNTINT MRKAIDRNAE DATA SEQUENCE VQVEVVNFKK NGQRFVNFLT MIPVRDETGE YRYSMGFQCE 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 45 Y HA 0.000 nan 4.550 nan 0.000 0.201 45 Y C 0.000 175.700 175.900 -0.333 0.000 1.272 45 Y CA 0.000 57.978 58.100 -0.204 0.000 1.940 45 Y CB 0.000 38.327 38.460 -0.222 0.000 1.050 46 D N 2.274 122.474 120.400 -0.333 0.000 2.671 46 D HA 0.153 4.793 4.640 0.001 0.000 0.228 46 D C 1.007 176.847 176.300 -0.766 0.000 1.102 46 D CA 0.327 53.993 54.000 -0.556 0.000 1.044 46 D CB 0.026 40.444 40.800 -0.636 0.000 1.113 46 D HN 0.462 nan 8.370 nan 0.000 0.480 47 I N 1.074 121.383 120.570 -0.435 0.000 2.208 47 I HA -0.281 3.889 4.170 0.001 0.000 0.245 47 I C 2.193 178.203 176.117 -0.178 0.000 1.097 47 I CA 1.034 62.155 61.300 -0.299 0.000 1.363 47 I CB -0.654 37.090 38.000 -0.427 0.000 1.051 47 I HN 0.439 nan 8.210 nan 0.000 0.413 48 M N 0.203 119.696 119.600 -0.179 0.000 2.132 48 M HA -0.094 4.387 4.480 0.001 0.000 0.263 48 M C 2.352 178.601 176.300 -0.086 0.000 1.065 48 M CA 1.841 57.088 55.300 -0.089 0.000 1.122 48 M CB -0.879 31.675 32.600 -0.077 0.000 1.365 48 M HN 0.311 nan 8.290 nan 0.000 0.411 49 G N -0.512 108.171 108.800 -0.195 0.000 2.442 49 G HA2 -0.224 3.737 3.960 0.001 0.000 0.219 49 G HA3 -0.224 3.737 3.960 0.001 0.000 0.219 49 G C 1.070 175.960 174.900 -0.017 0.000 1.141 49 G CA 0.784 45.788 45.100 -0.160 0.000 0.763 49 G HN 0.338 nan 8.290 nan 0.000 0.554 50 Y N 0.397 120.699 120.300 0.003 0.000 2.263 50 Y HA 0.178 4.729 4.550 0.001 0.000 0.292 50 Y C 2.729 178.668 175.900 0.065 0.000 1.130 50 Y CA -0.142 57.976 58.100 0.031 0.000 1.179 50 Y CB -0.742 37.716 38.460 -0.004 0.000 0.998 50 Y HN 0.081 nan 8.280 nan 0.000 0.532 51 L N -0.670 120.676 121.223 0.205 0.000 2.017 51 L HA -0.228 4.112 4.340 0.001 0.000 0.208 51 L C 2.255 179.200 176.870 0.126 0.000 1.073 51 L CA 1.335 56.285 54.840 0.184 0.000 0.745 51 L CB -0.644 41.503 42.059 0.146 0.000 0.894 51 L HN 0.161 nan 8.230 nan 0.000 0.432 52 I N -0.571 120.053 120.570 0.089 0.000 2.163 52 I HA -0.357 3.813 4.170 0.001 0.000 0.243 52 I C 2.757 178.922 176.117 0.080 0.000 1.085 52 I CA 1.415 62.753 61.300 0.064 0.000 1.347 52 I CB -0.337 37.686 38.000 0.038 0.000 1.044 52 I HN 0.398 nan 8.210 nan 0.000 0.408 53 Q N 1.270 121.140 119.800 0.116 0.000 2.061 53 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 53 Q C 2.373 178.441 176.000 0.113 0.000 0.984 53 Q CA 1.978 57.855 55.803 0.123 0.000 0.846 53 Q CB -0.098 28.750 28.738 0.184 0.000 0.902 53 Q HN 0.519 nan 8.270 nan 0.000 0.421 54 I N 0.232 120.883 120.570 0.135 0.000 2.179 54 I HA -0.319 3.852 4.170 0.001 0.000 0.242 54 I C 2.448 178.602 176.117 0.062 0.000 1.088 54 I CA 1.206 62.575 61.300 0.115 0.000 1.357 54 I CB -0.195 37.903 38.000 0.163 0.000 1.051 54 I HN 0.355 nan 8.210 nan 0.000 0.409 55 M N -0.235 119.395 119.600 0.050 0.000 2.374 55 M HA -0.137 4.344 4.480 0.001 0.000 0.264 55 M C 1.144 177.458 176.300 0.024 0.000 1.067 55 M CA 1.283 56.595 55.300 0.019 0.000 1.103 55 M CB -0.312 32.297 32.600 0.015 0.000 1.402 55 M HN 0.277 nan 8.290 nan 0.000 0.444 56 N N 0.917 119.639 118.700 0.038 0.000 2.230 56 N HA 0.059 4.800 4.740 0.001 0.000 0.202 56 N C -0.249 175.284 175.510 0.037 0.000 1.119 56 N CA -0.081 52.989 53.050 0.033 0.000 0.851 56 N CB 0.405 38.913 38.487 0.035 0.000 0.990 56 N HN 0.460 nan 8.380 nan 0.000 0.497 57 R N 2.129 122.656 120.500 0.046 0.000 2.449 57 R HA 0.138 4.478 4.340 0.001 0.000 0.296 57 R C -1.487 174.836 176.300 0.039 0.000 1.047 57 R CA -0.777 55.354 56.100 0.052 0.000 1.018 57 R CB 0.167 30.510 30.300 0.071 0.000 0.962 57 R HN -0.070 nan 8.270 nan 0.000 0.428 58 P HA -0.191 nan 4.420 nan 0.000 0.216 58 P C -0.418 176.898 177.300 0.027 0.000 1.153 58 P CA 1.300 64.416 63.100 0.028 0.000 0.858 58 P CB 0.081 31.796 31.700 0.025 0.000 0.789 59 N N 0.560 119.281 118.700 0.034 0.000 2.886 59 N HA 0.220 4.960 4.740 0.001 0.000 0.285 59 N C -2.463 173.066 175.510 0.031 0.000 1.706 59 N CA -1.238 51.830 53.050 0.031 0.000 0.904 59 N CB 0.669 39.175 38.487 0.032 0.000 1.224 59 N HN 0.313 nan 8.380 nan 0.000 0.488 60 P HA 0.085 nan 4.420 nan 0.000 0.267 60 P C 0.299 177.608 177.300 0.015 0.000 1.209 60 P CA 0.032 63.144 63.100 0.020 0.000 0.763 60 P CB 1.427 33.134 31.700 0.012 0.000 0.816 61 Q N 1.224 121.031 119.800 0.012 0.000 2.408 61 Q HA 0.174 4.514 4.340 0.001 0.000 0.205 61 Q C 0.246 176.252 176.000 0.009 0.000 0.919 61 Q CA 0.377 56.186 55.803 0.010 0.000 0.932 61 Q CB 0.579 29.321 28.738 0.005 0.000 1.058 61 Q HN 0.301 nan 8.270 nan 0.000 0.517 62 V N 1.439 121.356 119.914 0.005 0.000 2.668 62 V HA 0.202 4.323 4.120 0.001 0.000 0.304 62 V C -0.861 175.232 176.094 -0.002 0.000 1.071 62 V CA -0.891 61.413 62.300 0.007 0.000 0.894 62 V CB 2.373 34.195 31.823 -0.003 0.000 1.008 62 V HN -0.004 nan 8.190 nan 0.000 0.425 63 E N 2.797 123.003 120.200 0.009 0.000 2.290 63 E HA 0.273 4.624 4.350 0.001 0.000 0.277 63 E C 0.246 176.837 176.600 -0.016 0.000 1.035 63 E CA -0.139 56.261 56.400 -0.001 0.000 0.873 63 E CB 1.373 31.080 29.700 0.012 0.000 1.029 63 E HN 0.534 nan 8.360 nan 0.000 0.419 64 L N 2.718 123.904 121.223 -0.062 0.000 2.609 64 L HA 0.362 4.702 4.340 0.001 0.000 0.230 64 L C 0.748 177.553 176.870 -0.108 0.000 1.064 64 L CA 1.363 56.127 54.840 -0.127 0.000 0.873 64 L CB -0.152 41.757 42.059 -0.252 0.000 1.139 64 L HN 0.739 nan 8.230 nan 0.000 0.490 65 G N 0.261 109.018 108.800 -0.072 0.000 2.782 65 G HA2 -0.186 3.774 3.960 0.001 0.000 0.228 65 G HA3 -0.186 3.774 3.960 0.001 0.000 0.228 65 G C -2.424 172.432 174.900 -0.074 0.000 1.372 65 G CA -0.360 44.710 45.100 -0.050 0.000 0.862 65 G HN 0.255 nan 8.290 nan 0.000 0.547 66 P HA 0.490 nan 4.420 nan 0.000 0.271 66 P C 0.097 177.361 177.300 -0.060 0.000 1.218 66 P CA 0.476 63.551 63.100 -0.042 0.000 0.780 66 P CB 1.276 32.967 31.700 -0.014 0.000 0.901 67 V N -0.799 119.082 119.914 -0.055 0.000 3.078 67 V HA 0.832 4.952 4.120 0.001 0.000 0.311 67 V C -0.827 175.301 176.094 0.057 0.000 1.138 67 V CA -0.938 61.343 62.300 -0.031 0.000 1.007 67 V CB 2.127 33.852 31.823 -0.163 0.000 1.045 67 V HN 0.722 nan 8.190 nan 0.000 0.432 68 D N -0.386 120.079 120.400 0.109 0.000 2.759 68 D HA 0.375 5.016 4.640 0.001 0.000 0.321 68 D C 0.711 177.099 176.300 0.147 0.000 1.267 68 D CA 0.278 54.345 54.000 0.110 0.000 0.933 68 D CB 0.961 41.804 40.800 0.072 0.000 1.431 68 D HN 0.725 nan 8.370 nan 0.000 0.504 69 T N -2.846 111.778 114.554 0.118 0.000 3.118 69 T HA -0.011 4.339 4.350 0.001 0.000 0.260 69 T C 1.466 176.248 174.700 0.137 0.000 1.139 69 T CA 1.032 63.212 62.100 0.134 0.000 1.085 69 T CB -0.681 68.251 68.868 0.106 0.000 0.934 69 T HN 0.441 nan 8.240 nan 0.000 0.518 70 S N 0.698 116.467 115.700 0.116 0.000 2.489 70 S HA 0.035 4.505 4.470 0.001 0.000 0.228 70 S C 1.376 176.053 174.600 0.128 0.000 0.995 70 S CA -0.075 58.189 58.200 0.107 0.000 0.934 70 S CB -1.354 61.896 63.200 0.082 0.000 0.771 70 S HN 0.875 nan 8.310 nan 0.000 0.522 71 C N 1.275 120.668 119.300 0.154 0.000 2.345 71 C HA 0.897 5.357 4.460 0.001 0.000 0.369 71 C C 0.739 175.847 174.990 0.197 0.000 1.273 71 C CA -0.952 58.171 59.018 0.176 0.000 2.310 71 C CB 0.079 27.942 27.740 0.205 0.000 2.219 71 C HN 0.553 nan 8.230 nan 0.000 0.587 72 A N 1.898 124.841 122.820 0.205 0.000 2.354 72 A HA 0.654 4.974 4.320 0.001 0.000 0.281 72 A C -0.351 177.350 177.584 0.194 0.000 1.174 72 A CA -0.115 52.063 52.037 0.235 0.000 0.828 72 A CB -0.512 18.632 19.000 0.240 0.000 1.099 72 A HN 1.772 nan 8.150 nan 0.000 0.516 73 L N 1.058 122.332 121.223 0.084 0.000 2.671 73 L HA 0.904 5.245 4.340 0.001 0.000 0.259 73 L C -0.639 176.044 176.870 -0.312 0.000 1.021 73 L CA -0.906 53.825 54.840 -0.182 0.000 0.871 73 L CB 1.462 43.348 42.059 -0.288 0.000 1.472 73 L HN 1.032 nan 8.230 nan 0.000 0.410 74 V N -0.733 118.917 119.914 -0.439 0.000 3.159 74 V HA 0.878 4.998 4.120 0.001 0.000 0.308 74 V C -1.595 174.323 176.094 -0.294 0.000 1.190 74 V CA -0.786 61.254 62.300 -0.434 0.000 1.037 74 V CB 1.950 33.372 31.823 -0.668 0.000 1.060 74 V HN 1.071 nan 8.190 nan 0.000 0.437 75 L N 2.310 123.415 121.223 -0.196 0.000 2.376 75 L HA 0.873 5.213 4.340 0.001 0.000 0.275 75 L C -0.597 176.164 176.870 -0.182 0.000 0.987 75 L CA 0.196 54.917 54.840 -0.198 0.000 0.828 75 L CB 1.228 43.141 42.059 -0.243 0.000 1.249 75 L HN 1.042 nan 8.230 nan 0.000 0.409 76 C N 2.459 121.696 119.300 -0.105 0.000 2.435 76 C HA 0.494 4.954 4.460 0.001 0.000 0.333 76 C C -0.332 174.711 174.990 0.088 0.000 1.202 76 C CA -0.812 58.181 59.018 -0.042 0.000 1.830 76 C CB 1.468 29.170 27.740 -0.064 0.000 2.326 76 C HN 0.715 nan 8.230 nan 0.000 0.507 77 D N 1.684 122.141 120.400 0.096 0.000 2.347 77 D HA 0.229 4.870 4.640 0.001 0.000 0.235 77 D C 0.792 177.076 176.300 -0.027 0.000 1.149 77 D CA -0.037 54.021 54.000 0.097 0.000 0.850 77 D CB 0.820 41.696 40.800 0.126 0.000 1.061 77 D HN 0.499 nan 8.370 nan 0.000 0.487 78 L N 2.921 124.083 121.223 -0.103 0.000 2.291 78 L HA -0.074 4.267 4.340 0.001 0.000 0.214 78 L C 1.513 178.335 176.870 -0.081 0.000 1.120 78 L CA 0.789 55.576 54.840 -0.088 0.000 0.799 78 L CB -0.027 41.972 42.059 -0.100 0.000 0.925 78 L HN 0.068 nan 8.230 nan 0.000 0.446 79 K N 0.147 120.484 120.400 -0.105 0.000 2.500 79 K HA 0.216 4.536 4.320 0.001 0.000 0.206 79 K C -0.291 176.289 176.600 -0.033 0.000 1.034 79 K CA 0.167 56.412 56.287 -0.071 0.000 1.179 79 K CB 0.220 32.663 32.500 -0.094 0.000 0.884 79 K HN 0.247 nan 8.250 nan 0.000 0.493 80 Q N -0.032 119.758 119.800 -0.018 0.000 2.413 80 Q HA 0.256 4.596 4.340 0.001 0.000 0.276 80 Q C -0.867 175.134 176.000 0.002 0.000 1.099 80 Q CA -1.162 54.643 55.803 0.005 0.000 0.814 80 Q CB 2.225 30.980 28.738 0.028 0.000 1.379 80 Q HN -0.086 nan 8.270 nan 0.000 0.436 81 K N 1.523 121.928 120.400 0.007 0.000 2.473 81 K HA -0.156 4.164 4.320 0.001 0.000 0.277 81 K C -0.372 176.232 176.600 0.007 0.000 1.052 81 K CA 0.851 57.141 56.287 0.006 0.000 1.114 81 K CB -0.018 32.488 32.500 0.009 0.000 0.869 81 K HN 0.610 nan 8.250 nan 0.000 0.481 82 D N 2.924 123.325 120.400 0.002 0.000 2.907 82 D HA -0.200 4.440 4.640 0.001 0.000 0.226 82 D C -0.769 175.531 176.300 0.001 0.000 1.141 82 D CA 1.614 55.615 54.000 0.003 0.000 0.779 82 D CB -1.615 39.192 40.800 0.011 0.000 1.095 82 D HN 0.888 nan 8.370 nan 0.000 0.430 83 T N -0.713 113.836 114.554 -0.007 0.000 3.151 83 T HA -0.195 4.155 4.350 0.001 0.000 0.438 83 T C -2.254 172.443 174.700 -0.006 0.000 0.772 83 T CA 0.541 62.634 62.100 -0.012 0.000 2.200 83 T CB -0.179 68.672 68.868 -0.028 0.000 1.653 83 T HN 0.376 nan 8.240 nan 0.000 0.581 84 P HA 0.331 nan 4.420 nan 0.000 0.274 84 P C 0.006 177.302 177.300 -0.007 0.000 1.237 84 P CA -0.492 62.616 63.100 0.013 0.000 0.793 84 P CB 0.816 32.532 31.700 0.026 0.000 0.977 85 V N 2.989 122.892 119.914 -0.018 0.000 2.470 85 V HA -0.003 4.118 4.120 0.001 0.000 0.276 85 V C 1.708 177.766 176.094 -0.060 0.000 1.040 85 V CA 0.245 62.503 62.300 -0.070 0.000 1.008 85 V CB 0.741 32.515 31.823 -0.082 0.000 0.990 85 V HN 0.493 nan 8.190 nan 0.000 0.477 86 V N 2.482 122.323 119.914 -0.121 0.000 3.643 86 V HA 0.416 4.537 4.120 0.001 0.000 0.280 86 V C -0.003 176.020 176.094 -0.118 0.000 1.351 86 V CA 0.148 62.372 62.300 -0.127 0.000 1.073 86 V CB -0.589 31.063 31.823 -0.285 0.000 0.863 86 V HN 0.713 nan 8.190 nan 0.000 0.436 87 Y N 0.115 120.247 120.300 -0.280 0.000 2.480 87 Y HA 0.737 5.288 4.550 0.002 0.000 0.329 87 Y C -0.997 174.790 175.900 -0.189 0.000 1.127 87 Y CA -0.457 57.526 58.100 -0.194 0.000 1.037 87 Y CB 1.351 39.666 38.460 -0.243 0.000 1.320 87 Y HN 0.199 nan 8.280 nan 0.000 0.446 88 A N 3.960 126.143 122.820 -1.061 0.000 2.359 88 A HA 0.666 4.986 4.320 0.001 0.000 0.303 88 A C -0.652 176.412 177.584 -0.866 0.000 1.066 88 A CA -0.235 51.343 52.037 -0.765 0.000 0.730 88 A CB 0.912 19.731 19.000 -0.301 0.000 1.211 88 A HN 1.124 nan 8.150 nan 0.000 0.439 89 S N 1.460 116.902 115.700 -0.429 0.000 2.600 89 S HA 0.201 4.672 4.470 0.001 0.000 0.265 89 S C 0.657 175.282 174.600 0.041 0.000 1.325 89 S CA 0.206 58.353 58.200 -0.089 0.000 1.002 89 S CB 0.656 63.943 63.200 0.147 0.000 0.921 89 S HN 0.703 nan 8.310 nan 0.000 0.554 90 E N 1.044 121.293 120.200 0.081 0.000 2.110 90 E HA -0.153 4.197 4.350 0.001 0.000 0.193 90 E C 2.298 178.993 176.600 0.159 0.000 0.988 90 E CA 1.220 57.680 56.400 0.100 0.000 0.804 90 E CB -0.458 29.285 29.700 0.073 0.000 0.745 90 E HN 0.828 nan 8.360 nan 0.000 0.458 91 A N 0.804 123.729 122.820 0.175 0.000 1.972 91 A HA -0.186 4.135 4.320 0.001 0.000 0.219 91 A C 1.909 179.615 177.584 0.204 0.000 1.169 91 A CA 0.985 53.146 52.037 0.206 0.000 0.635 91 A CB -0.594 18.515 19.000 0.181 0.000 0.810 91 A HN 0.344 nan 8.150 nan 0.000 0.446 92 F N 0.650 120.637 119.950 0.061 0.000 2.084 92 F HA -0.089 4.438 4.527 0.001 0.000 0.296 92 F C 1.892 177.739 175.800 0.079 0.000 1.111 92 F CA 1.671 59.696 58.000 0.043 0.000 1.224 92 F CB -0.338 38.663 39.000 0.002 0.000 0.991 92 F HN 0.136 nan 8.300 nan 0.000 0.471 93 L N -0.743 120.583 121.223 0.171 0.000 2.012 93 L HA -0.281 4.059 4.340 0.001 0.000 0.210 93 L C 2.483 179.389 176.870 0.062 0.000 1.073 93 L CA 2.131 57.034 54.840 0.105 0.000 0.748 93 L CB -1.263 40.899 42.059 0.172 0.000 0.891 93 L HN 0.314 nan 8.230 nan 0.000 0.431 94 Y N 0.342 120.619 120.300 -0.039 0.000 2.145 94 Y HA -0.345 4.205 4.550 0.001 0.000 0.286 94 Y C 2.850 178.681 175.900 -0.115 0.000 1.145 94 Y CA 1.814 59.879 58.100 -0.058 0.000 1.148 94 Y CB -0.003 38.438 38.460 -0.031 0.000 0.981 94 Y HN 0.081 nan 8.280 nan 0.000 0.507 95 M N 0.164 119.583 119.600 -0.302 0.000 2.108 95 M HA -0.202 4.278 4.480 0.001 0.000 0.261 95 M C 1.957 177.981 176.300 -0.460 0.000 1.066 95 M CA 2.551 57.564 55.300 -0.478 0.000 1.107 95 M CB -0.349 32.042 32.600 -0.348 0.000 1.356 95 M HN 0.462 nan 8.290 nan 0.000 0.406 96 T N -3.625 110.708 114.554 -0.369 0.000 3.035 96 T HA 0.309 4.659 4.350 0.001 0.000 0.259 96 T C 1.549 176.229 174.700 -0.034 0.000 1.078 96 T CA 0.909 62.909 62.100 -0.166 0.000 1.132 96 T CB 0.056 68.787 68.868 -0.229 0.000 0.900 96 T HN 0.686 nan 8.240 nan 0.000 0.480 97 G N 0.218 108.960 108.800 -0.096 0.000 2.195 97 G HA2 -0.218 3.743 3.960 0.001 0.000 0.246 97 G HA3 -0.218 3.743 3.960 0.001 0.000 0.246 97 G C -0.093 174.709 174.900 -0.164 0.000 0.984 97 G CA 0.038 45.058 45.100 -0.134 0.000 0.633 97 G HN 0.619 nan 8.290 nan 0.000 0.525 98 Y N 1.846 122.149 120.300 0.005 0.000 2.316 98 Y HA 0.571 5.122 4.550 0.001 0.000 0.324 98 Y C 1.230 177.157 175.900 0.044 0.000 1.267 98 Y CA 0.044 58.167 58.100 0.039 0.000 1.311 98 Y CB 1.352 39.871 38.460 0.099 0.000 1.267 98 Y HN 0.364 nan 8.280 nan 0.000 0.516 99 S N 0.090 115.907 115.700 0.195 0.000 2.730 99 S HA 0.241 4.712 4.470 0.001 0.000 0.284 99 S C 0.765 175.443 174.600 0.129 0.000 1.153 99 S CA -0.823 57.452 58.200 0.124 0.000 0.995 99 S CB 1.098 64.341 63.200 0.072 0.000 1.058 99 S HN 0.737 nan 8.310 nan 0.000 0.552 100 N N 0.868 119.620 118.700 0.087 0.000 2.120 100 N HA -0.108 4.633 4.740 0.001 0.000 0.188 100 N C 1.933 177.472 175.510 0.048 0.000 1.024 100 N CA 1.567 54.655 53.050 0.063 0.000 0.852 100 N CB -0.921 37.588 38.487 0.036 0.000 1.003 100 N HN 0.819 nan 8.380 nan 0.000 0.424 101 A N 0.987 123.832 122.820 0.042 0.000 2.019 101 A HA -0.135 4.186 4.320 0.001 0.000 0.219 101 A C 1.969 179.560 177.584 0.012 0.000 1.164 101 A CA 1.342 53.395 52.037 0.026 0.000 0.644 101 A CB -0.307 18.707 19.000 0.024 0.000 0.805 101 A HN 0.404 nan 8.150 nan 0.000 0.449 102 E N -0.645 119.569 120.200 0.025 0.000 2.230 102 E HA -0.029 4.321 4.350 0.001 0.000 0.192 102 E C 1.933 178.446 176.600 -0.145 0.000 0.987 102 E CA 1.057 57.444 56.400 -0.022 0.000 0.841 102 E CB 0.015 29.769 29.700 0.090 0.000 0.783 102 E HN 0.641 nan 8.360 nan 0.000 0.481 103 V N -1.269 118.619 119.914 -0.042 0.000 2.672 103 V HA 0.083 4.204 4.120 0.001 0.000 0.242 103 V C 0.761 176.864 176.094 0.015 0.000 1.059 103 V CA -0.144 62.145 62.300 -0.018 0.000 1.081 103 V CB -0.214 31.765 31.823 0.260 0.000 0.752 103 V HN -0.027 nan 8.190 nan 0.000 0.472 104 L N 2.910 124.141 121.223 0.014 0.000 2.559 104 L HA 0.531 4.872 4.340 0.001 0.000 0.274 104 L C 1.500 178.376 176.870 0.011 0.000 1.205 104 L CA 1.852 56.698 54.840 0.010 0.000 0.907 104 L CB -0.282 41.789 42.059 0.020 0.000 1.153 104 L HN 0.702 nan 8.230 nan 0.000 0.490 105 G N 2.791 111.603 108.800 0.019 0.000 2.195 105 G HA2 -0.240 3.720 3.960 0.001 0.000 0.246 105 G HA3 -0.240 3.720 3.960 0.001 0.000 0.246 105 G C 0.574 175.487 174.900 0.021 0.000 0.984 105 G CA -0.046 45.068 45.100 0.023 0.000 0.633 105 G HN 0.526 nan 8.290 nan 0.000 0.525 106 R N 0.179 120.696 120.500 0.029 0.000 2.720 106 R HA 0.510 4.850 4.340 0.001 0.000 0.272 106 R C -0.125 176.245 176.300 0.116 0.000 0.991 106 R CA -0.840 55.297 56.100 0.061 0.000 1.010 106 R CB 0.803 31.113 30.300 0.016 0.000 1.141 106 R HN 0.167 nan 8.270 nan 0.000 0.494 107 N N 0.718 119.493 118.700 0.124 0.000 2.514 107 N HA -0.006 4.735 4.740 0.001 0.000 0.277 107 N C 0.384 175.978 175.510 0.140 0.000 1.126 107 N CA -0.173 52.930 53.050 0.088 0.000 0.978 107 N CB 1.081 39.600 38.487 0.053 0.000 1.106 107 N HN 0.582 nan 8.380 nan 0.000 0.461 108 C N 2.800 122.101 119.300 0.001 0.000 2.421 108 C HA -0.079 4.382 4.460 0.001 0.000 0.296 108 C C 2.316 177.097 174.990 -0.349 0.000 1.470 108 C CA 0.305 59.200 59.018 -0.205 0.000 1.779 108 C CB -1.592 26.034 27.740 -0.190 0.000 1.715 108 C HN 0.779 nan 8.230 nan 0.000 0.564 109 R N 1.732 122.156 120.500 -0.126 0.000 2.249 109 R HA -0.169 4.171 4.340 0.001 0.000 0.230 109 R C 1.799 178.053 176.300 -0.077 0.000 1.121 109 R CA 1.932 57.977 56.100 -0.093 0.000 0.997 109 R CB -1.021 29.273 30.300 -0.010 0.000 0.867 109 R HN 0.572 nan 8.270 nan 0.000 0.465 110 F N 0.540 120.484 119.950 -0.010 0.000 2.307 110 F HA 0.033 4.561 4.527 0.001 0.000 0.301 110 F C 1.432 177.244 175.800 0.020 0.000 1.076 110 F CA 0.560 58.551 58.000 -0.015 0.000 1.383 110 F CB -0.409 38.540 39.000 -0.085 0.000 1.055 110 F HN -0.085 nan 8.300 nan 0.000 0.526 111 L N 0.137 121.026 121.223 -0.556 0.000 2.465 111 L HA -0.083 4.257 4.340 0.001 0.000 0.224 111 L C 2.101 178.983 176.870 0.021 0.000 1.145 111 L CA 0.779 55.461 54.840 -0.263 0.000 0.834 111 L CB -0.755 41.069 42.059 -0.393 0.000 0.944 111 L HN 0.254 nan 8.230 nan 0.000 0.451 112 Q N -1.040 118.787 119.800 0.045 0.000 2.482 112 Q HA 0.017 4.358 4.340 0.001 0.000 0.209 112 Q C 0.579 176.819 176.000 0.400 0.000 0.961 112 Q CA 0.143 56.046 55.803 0.166 0.000 0.945 112 Q CB 0.354 29.139 28.738 0.079 0.000 1.012 112 Q HN 0.230 nan 8.270 nan 0.000 0.515 113 S N -0.265 115.644 115.700 0.347 0.000 2.536 113 S HA 0.324 4.795 4.470 0.001 0.000 0.287 113 S C -2.197 172.403 174.600 -0.001 0.000 1.101 113 S CA -1.995 56.293 58.200 0.148 0.000 0.950 113 S CB 1.299 64.566 63.200 0.112 0.000 1.056 113 S HN -0.127 nan 8.310 nan 0.000 0.481 114 P HA -0.021 nan 4.420 nan 0.000 0.226 114 P C 0.180 177.449 177.300 -0.051 0.000 1.153 114 P CA 1.003 63.866 63.100 -0.396 0.000 0.777 114 P CB -0.135 31.099 31.700 -0.776 0.000 0.794 115 D N -2.192 118.204 120.400 -0.007 0.000 2.395 115 D HA 0.165 4.806 4.640 0.001 0.000 0.213 115 D C 1.396 177.784 176.300 0.148 0.000 1.110 115 D CA 0.045 54.080 54.000 0.060 0.000 0.835 115 D CB -0.924 39.892 40.800 0.026 0.000 0.965 115 D HN 0.129 nan 8.370 nan 0.000 0.505 116 G N 0.677 109.617 108.800 0.234 0.000 2.187 116 G HA2 -0.279 3.681 3.960 0.001 0.000 0.261 116 G HA3 -0.279 3.681 3.960 0.001 0.000 0.261 116 G C 0.017 175.040 174.900 0.204 0.000 1.000 116 G CA 0.591 45.884 45.100 0.322 0.000 0.718 116 G HN 0.299 nan 8.290 nan 0.000 0.519 117 M N 0.475 120.159 119.600 0.139 0.000 2.044 117 M HA 0.552 5.032 4.480 0.001 0.000 0.333 117 M C -0.407 175.946 176.300 0.087 0.000 1.004 117 M CA -0.607 54.749 55.300 0.094 0.000 0.954 117 M CB 1.395 34.030 32.600 0.058 0.000 1.468 117 M HN 0.001 nan 8.290 nan 0.000 0.414 118 V N 4.770 124.740 119.914 0.093 0.000 2.498 118 V HA 0.286 4.407 4.120 0.001 0.000 0.283 118 V C -0.173 175.953 176.094 0.054 0.000 1.015 118 V CA -1.137 61.206 62.300 0.071 0.000 0.867 118 V CB 1.718 33.592 31.823 0.086 0.000 1.025 118 V HN 0.755 nan 8.190 nan 0.000 0.441 119 K N 3.970 124.389 120.400 0.033 0.000 2.218 119 K HA 0.591 4.911 4.320 0.001 0.000 0.276 119 K C -2.784 173.827 176.600 0.018 0.000 1.022 119 K CA -1.725 54.577 56.287 0.024 0.000 0.946 119 K CB 0.403 32.912 32.500 0.015 0.000 1.000 119 K HN 0.251 nan 8.250 nan 0.000 0.468 120 P HA -0.126 nan 4.420 nan 0.000 0.267 120 P C -0.424 176.878 177.300 0.003 0.000 1.201 120 P CA 0.050 63.156 63.100 0.010 0.000 0.775 120 P CB 0.327 32.032 31.700 0.009 0.000 0.854 121 K N -2.008 118.391 120.400 -0.001 0.000 3.548 121 K HA -0.174 4.147 4.320 0.001 0.000 0.310 121 K C 0.459 177.055 176.600 -0.007 0.000 1.282 121 K CA 1.434 57.718 56.287 -0.004 0.000 1.008 121 K CB -2.728 29.770 32.500 -0.004 0.000 1.265 121 K HN 0.743 nan 8.250 nan 0.000 0.430 122 S N 0.694 116.390 115.700 -0.005 0.000 2.593 122 S HA 0.292 4.763 4.470 0.001 0.000 0.269 122 S C 0.271 174.862 174.600 -0.016 0.000 1.334 122 S CA -0.223 57.971 58.200 -0.011 0.000 1.015 122 S CB 1.288 64.483 63.200 -0.010 0.000 0.912 122 S HN 0.147 nan 8.310 nan 0.000 0.541 123 T N 3.153 117.692 114.554 -0.026 0.000 2.727 123 T HA 0.342 4.693 4.350 0.001 0.000 0.298 123 T C 0.078 174.750 174.700 -0.048 0.000 0.942 123 T CA -0.423 61.657 62.100 -0.032 0.000 0.997 123 T CB 0.076 68.923 68.868 -0.036 0.000 0.917 123 T HN 0.499 nan 8.240 nan 0.000 0.487 124 R N 3.032 123.509 120.500 -0.037 0.000 2.537 124 R HA 0.119 4.459 4.340 0.001 0.000 0.280 124 R C 1.732 177.968 176.300 -0.108 0.000 1.058 124 R CA -0.178 55.893 56.100 -0.048 0.000 1.057 124 R CB 0.412 30.716 30.300 0.006 0.000 0.973 124 R HN 0.539 nan 8.270 nan 0.000 0.438 125 K N 2.212 122.463 120.400 -0.249 0.000 2.374 125 K HA 0.007 4.327 4.320 0.001 0.000 0.196 125 K C -0.203 176.085 176.600 -0.520 0.000 1.023 125 K CA 0.890 56.918 56.287 -0.432 0.000 1.103 125 K CB 0.608 32.726 32.500 -0.636 0.000 0.848 125 K HN 0.547 nan 8.250 nan 0.000 0.528 126 Y N 0.169 120.514 120.300 0.075 0.000 2.728 126 Y HA 0.291 4.841 4.550 0.001 0.000 0.256 126 Y C -0.037 175.934 175.900 0.118 0.000 1.112 126 Y CA -0.887 57.297 58.100 0.140 0.000 1.240 126 Y CB 1.220 39.854 38.460 0.291 0.000 1.337 126 Y HN -0.245 nan 8.280 nan 0.000 0.559 127 V N 0.547 120.557 119.914 0.161 0.000 2.709 127 V HA 0.189 4.310 4.120 0.001 0.000 0.308 127 V C -0.388 175.729 176.094 0.038 0.000 1.062 127 V CA -1.448 60.904 62.300 0.087 0.000 0.901 127 V CB 2.309 34.176 31.823 0.072 0.000 1.003 127 V HN 0.031 nan 8.190 nan 0.000 0.425 128 D N 2.391 122.804 120.400 0.022 0.000 2.520 128 D HA -0.051 4.590 4.640 0.001 0.000 0.243 128 D C 1.327 177.630 176.300 0.004 0.000 1.160 128 D CA 0.913 54.919 54.000 0.011 0.000 0.877 128 D CB 1.504 42.308 40.800 0.006 0.000 1.150 128 D HN 0.672 nan 8.370 nan 0.000 0.494 129 S N 3.950 119.650 115.700 0.000 0.000 2.368 129 S HA -0.258 4.212 4.470 0.001 0.000 0.225 129 S C 1.677 176.275 174.600 -0.005 0.000 1.030 129 S CA 1.716 59.913 58.200 -0.004 0.000 0.999 129 S CB -0.106 63.090 63.200 -0.007 0.000 0.844 129 S HN 0.647 nan 8.310 nan 0.000 0.459 130 N N 0.367 119.065 118.700 -0.003 0.000 2.120 130 N HA -0.086 4.654 4.740 0.001 0.000 0.188 130 N C 1.679 177.187 175.510 -0.004 0.000 1.024 130 N CA 2.275 55.323 53.050 -0.003 0.000 0.852 130 N CB -0.750 37.736 38.487 -0.001 0.000 1.003 130 N HN 0.440 nan 8.380 nan 0.000 0.424 131 T N 0.799 115.351 114.554 -0.003 0.000 2.652 131 T HA -0.092 4.258 4.350 0.001 0.000 0.267 131 T C 1.897 176.590 174.700 -0.010 0.000 1.039 131 T CA 1.576 63.673 62.100 -0.004 0.000 1.153 131 T CB -0.394 68.471 68.868 -0.004 0.000 0.863 131 T HN 0.242 nan 8.240 nan 0.000 0.428 132 I N 1.552 122.115 120.570 -0.011 0.000 2.248 132 I HA -0.234 3.936 4.170 0.001 0.000 0.248 132 I C 2.560 178.667 176.117 -0.016 0.000 1.107 132 I CA 1.297 62.588 61.300 -0.016 0.000 1.373 132 I CB -0.498 37.495 38.000 -0.012 0.000 1.055 132 I HN 0.238 nan 8.210 nan 0.000 0.418 133 N N 0.599 119.291 118.700 -0.013 0.000 2.106 133 N HA -0.153 4.588 4.740 0.001 0.000 0.188 133 N C 1.752 177.253 175.510 -0.016 0.000 1.029 133 N CA 1.928 54.970 53.050 -0.014 0.000 0.848 133 N CB -0.153 38.327 38.487 -0.011 0.000 1.007 133 N HN 0.158 nan 8.380 nan 0.000 0.423 134 T N 0.712 115.258 114.554 -0.014 0.000 2.665 134 T HA -0.175 4.175 4.350 0.001 0.000 0.268 134 T C 1.906 176.593 174.700 -0.022 0.000 1.035 134 T CA 1.575 63.667 62.100 -0.015 0.000 1.151 134 T CB -0.234 68.629 68.868 -0.009 0.000 0.862 134 T HN 0.282 nan 8.240 nan 0.000 0.438 135 M N 0.395 119.980 119.600 -0.025 0.000 2.086 135 M HA -0.090 4.390 4.480 0.001 0.000 0.261 135 M C 2.571 178.849 176.300 -0.038 0.000 1.067 135 M CA 1.575 56.854 55.300 -0.034 0.000 1.116 135 M CB -0.456 32.121 32.600 -0.037 0.000 1.348 135 M HN 0.146 nan 8.290 nan 0.000 0.407 136 R N 1.125 121.606 120.500 -0.032 0.000 2.083 136 R HA -0.176 4.164 4.340 0.001 0.000 0.237 136 R C 1.956 178.236 176.300 -0.033 0.000 1.137 136 R CA 1.782 57.863 56.100 -0.031 0.000 0.951 136 R CB -0.102 30.183 30.300 -0.024 0.000 0.851 136 R HN 0.315 nan 8.270 nan 0.000 0.434 137 K N -0.094 120.288 120.400 -0.030 0.000 2.057 137 K HA -0.037 4.283 4.320 0.001 0.000 0.206 137 K C 2.209 178.785 176.600 -0.039 0.000 1.050 137 K CA 1.169 57.438 56.287 -0.030 0.000 0.935 137 K CB -0.142 32.344 32.500 -0.023 0.000 0.715 137 K HN 0.264 nan 8.250 nan 0.000 0.439 138 A N 1.776 124.570 122.820 -0.043 0.000 1.883 138 A HA -0.172 4.148 4.320 0.001 0.000 0.217 138 A C 2.140 179.677 177.584 -0.077 0.000 1.186 138 A CA 1.407 53.411 52.037 -0.056 0.000 0.624 138 A CB -0.677 18.292 19.000 -0.052 0.000 0.822 138 A HN 0.181 nan 8.150 nan 0.000 0.444 139 I N -0.217 120.310 120.570 -0.072 0.000 2.286 139 I HA -0.233 3.938 4.170 0.001 0.000 0.248 139 I C 1.740 177.808 176.117 -0.082 0.000 1.115 139 I CA 1.462 62.711 61.300 -0.084 0.000 1.392 139 I CB -0.485 37.474 38.000 -0.069 0.000 1.065 139 I HN 0.234 nan 8.210 nan 0.000 0.418 140 D N 0.912 121.276 120.400 -0.061 0.000 2.178 140 D HA -0.118 4.523 4.640 0.001 0.000 0.201 140 D C 1.892 178.160 176.300 -0.054 0.000 0.980 140 D CA 1.141 55.111 54.000 -0.050 0.000 0.842 140 D CB -0.110 40.669 40.800 -0.035 0.000 0.948 140 D HN 0.325 nan 8.370 nan 0.000 0.472 141 R N 0.390 120.852 120.500 -0.063 0.000 2.388 141 R HA 0.147 4.488 4.340 0.001 0.000 0.247 141 R C -0.026 176.208 176.300 -0.109 0.000 0.931 141 R CA -0.213 55.850 56.100 -0.062 0.000 1.082 141 R CB 0.095 30.368 30.300 -0.046 0.000 1.135 141 R HN -0.048 nan 8.270 nan 0.000 0.525 142 N N 0.606 119.203 118.700 -0.172 0.000 2.710 142 N HA -0.192 4.549 4.740 0.001 0.000 0.249 142 N C -0.894 174.421 175.510 -0.325 0.000 1.059 142 N CA 1.282 54.120 53.050 -0.353 0.000 0.720 142 N CB -0.894 37.275 38.487 -0.529 0.000 0.983 142 N HN 0.391 nan 8.380 nan 0.000 0.544 143 A N 0.188 122.898 122.820 -0.182 0.000 2.292 143 A HA 0.442 4.763 4.320 0.001 0.000 0.319 143 A C 0.492 178.013 177.584 -0.105 0.000 1.206 143 A CA -0.602 51.362 52.037 -0.122 0.000 0.835 143 A CB 0.939 19.897 19.000 -0.070 0.000 1.164 143 A HN 0.239 nan 8.150 nan 0.000 0.505 144 E N 0.300 120.452 120.200 -0.080 0.000 2.415 144 E HA 0.317 4.667 4.350 0.001 0.000 0.262 144 E C -0.609 175.967 176.600 -0.040 0.000 1.038 144 E CA 0.176 56.544 56.400 -0.053 0.000 0.921 144 E CB 1.119 30.803 29.700 -0.026 0.000 0.950 144 E HN 0.426 nan 8.360 nan 0.000 0.438 145 V N 1.753 121.645 119.914 -0.037 0.000 3.077 145 V HA 0.255 4.375 4.120 0.001 0.000 0.299 145 V C -1.812 174.257 176.094 -0.041 0.000 1.276 145 V CA -0.503 61.778 62.300 -0.031 0.000 0.993 145 V CB 2.286 34.089 31.823 -0.035 0.000 1.076 145 V HN 0.759 nan 8.190 nan 0.000 0.434 146 Q N 3.248 123.031 119.800 -0.028 0.000 2.274 146 Q HA 0.781 5.122 4.340 0.001 0.000 0.268 146 Q C -1.609 174.403 176.000 0.021 0.000 1.015 146 Q CA -0.470 55.299 55.803 -0.056 0.000 0.775 146 Q CB 2.198 30.915 28.738 -0.036 0.000 1.256 146 Q HN 1.150 nan 8.270 nan 0.000 0.442 147 V N -0.187 119.733 119.914 0.011 0.000 3.181 147 V HA 0.659 4.780 4.120 0.001 0.000 0.308 147 V C -1.297 174.887 176.094 0.150 0.000 1.214 147 V CA -0.927 61.423 62.300 0.082 0.000 1.053 147 V CB 2.364 34.204 31.823 0.028 0.000 1.069 147 V HN 0.801 nan 8.190 nan 0.000 0.441 148 E N 0.691 120.976 120.200 0.142 0.000 2.129 148 E HA 0.652 5.003 4.350 0.001 0.000 0.268 148 E C -1.400 175.223 176.600 0.039 0.000 0.900 148 E CA -0.477 56.005 56.400 0.137 0.000 0.755 148 E CB 2.300 32.068 29.700 0.114 0.000 1.117 148 E HN 0.682 nan 8.360 nan 0.000 0.410 149 V N 3.704 123.616 119.914 -0.003 0.000 2.823 149 V HA 0.345 4.466 4.120 0.001 0.000 0.312 149 V C -0.682 175.305 176.094 -0.178 0.000 1.072 149 V CA -0.734 61.523 62.300 -0.071 0.000 0.937 149 V CB 2.118 33.897 31.823 -0.073 0.000 1.013 149 V HN 0.400 nan 8.190 nan 0.000 0.430 150 V N 7.306 127.094 119.914 -0.211 0.000 2.455 150 V HA 0.368 4.489 4.120 0.001 0.000 0.273 150 V C 0.402 176.145 176.094 -0.585 0.000 1.045 150 V CA 0.128 62.189 62.300 -0.399 0.000 0.976 150 V CB 0.403 32.053 31.823 -0.288 0.000 0.993 150 V HN 0.987 nan 8.190 nan 0.000 0.475 151 N N 3.299 121.394 118.700 -1.008 0.000 2.545 151 N HA 0.726 5.466 4.740 0.001 0.000 0.289 151 N C -1.613 173.090 175.510 -1.345 0.000 1.279 151 N CA -0.675 51.770 53.050 -1.008 0.000 0.824 151 N CB 2.247 40.139 38.487 -0.991 0.000 1.395 151 N HN 0.417 nan 8.380 nan 0.000 0.526 152 F N 0.655 120.449 119.950 -0.260 0.000 2.569 152 F HA 0.420 4.947 4.527 0.001 0.000 0.312 152 F C 0.171 176.144 175.800 0.288 0.000 1.109 152 F CA -0.885 57.127 58.000 0.021 0.000 0.919 152 F CB 1.595 40.611 39.000 0.027 0.000 1.211 152 F HN 0.070 nan 8.300 nan 0.000 0.446 153 K N 1.348 122.047 120.400 0.500 0.000 2.102 153 K HA 0.208 4.529 4.320 0.001 0.000 0.244 153 K C 1.090 177.804 176.600 0.190 0.000 1.021 153 K CA -0.799 55.697 56.287 0.349 0.000 0.913 153 K CB 0.975 33.555 32.500 0.133 0.000 1.062 153 K HN 0.625 nan 8.250 nan 0.000 0.485 154 K N 1.628 121.916 120.400 -0.186 0.000 2.113 154 K HA -0.242 4.078 4.320 0.001 0.000 0.208 154 K C 1.234 177.721 176.600 -0.188 0.000 1.047 154 K CA 2.247 58.189 56.287 -0.576 0.000 0.928 154 K CB -0.203 31.712 32.500 -0.975 0.000 0.716 154 K HN 0.704 nan 8.250 nan 0.000 0.446 155 N N -1.374 117.263 118.700 -0.104 0.000 2.434 155 N HA 0.014 4.754 4.740 0.001 0.000 0.196 155 N C 0.751 176.267 175.510 0.010 0.000 1.183 155 N CA 0.423 53.445 53.050 -0.047 0.000 0.849 155 N CB 0.421 38.882 38.487 -0.044 0.000 0.992 155 N HN 0.318 nan 8.380 nan 0.000 0.460 156 G N 0.602 109.442 108.800 0.065 0.000 2.176 156 G HA2 -0.363 3.597 3.960 0.001 0.000 0.253 156 G HA3 -0.363 3.597 3.960 0.001 0.000 0.253 156 G C -0.183 174.831 174.900 0.191 0.000 0.979 156 G CA 0.108 45.269 45.100 0.101 0.000 0.641 156 G HN 0.619 nan 8.290 nan 0.000 0.530 157 Q N 0.683 120.592 119.800 0.181 0.000 2.286 157 Q HA 0.343 4.684 4.340 0.001 0.000 0.267 157 Q C 0.834 177.000 176.000 0.277 0.000 1.028 157 Q CA -0.469 55.444 55.803 0.184 0.000 0.901 157 Q CB 0.378 29.178 28.738 0.104 0.000 1.183 157 Q HN 0.560 nan 8.270 nan 0.000 0.392 158 R N 4.114 124.737 120.500 0.205 0.000 2.543 158 R HA 0.340 4.680 4.340 0.001 0.000 0.277 158 R C -1.098 175.211 176.300 0.015 0.000 1.074 158 R CA 0.036 56.101 56.100 -0.059 0.000 1.076 158 R CB 0.392 30.664 30.300 -0.047 0.000 0.993 158 R HN 0.569 nan 8.270 nan 0.000 0.459 159 F N 0.147 119.917 119.950 -0.299 0.000 2.703 159 F HA 0.381 4.909 4.527 0.001 0.000 0.308 159 F C -1.851 173.834 175.800 -0.192 0.000 1.126 159 F CA -1.331 56.557 58.000 -0.187 0.000 0.959 159 F CB 0.830 39.751 39.000 -0.132 0.000 1.297 159 F HN 0.095 nan 8.300 nan 0.000 0.441 160 V N 2.804 122.737 119.914 0.032 0.000 2.461 160 V HA 0.293 4.413 4.120 0.001 0.000 0.275 160 V C -0.469 175.715 176.094 0.149 0.000 1.047 160 V CA -0.386 61.895 62.300 -0.031 0.000 0.955 160 V CB 1.063 32.892 31.823 0.010 0.000 0.988 160 V HN 0.732 nan 8.190 nan 0.000 0.471 161 N N 4.317 123.041 118.700 0.041 0.000 2.501 161 N HA 0.201 4.942 4.740 0.001 0.000 0.245 161 N C -0.802 174.829 175.510 0.201 0.000 0.974 161 N CA -0.586 52.580 53.050 0.193 0.000 0.941 161 N CB 0.761 39.305 38.487 0.095 0.000 1.122 161 N HN 0.625 nan 8.380 nan 0.000 0.507 162 F N 5.308 125.306 119.950 0.081 0.000 2.541 162 F HA 0.252 4.779 4.527 0.000 0.000 0.347 162 F C -0.473 175.374 175.800 0.077 0.000 1.242 162 F CA -0.958 57.076 58.000 0.056 0.000 1.123 162 F CB 0.276 39.306 39.000 0.051 0.000 1.354 162 F HN 0.363 nan 8.300 nan 0.000 0.621 163 L N 6.202 127.349 121.223 -0.127 0.000 2.307 163 L HA 0.507 4.847 4.340 0.001 0.000 0.282 163 L C -0.648 176.052 176.870 -0.283 0.000 1.051 163 L CA 0.210 54.950 54.840 -0.166 0.000 0.804 163 L CB 1.713 43.742 42.059 -0.050 0.000 1.197 163 L HN 0.436 nan 8.230 nan 0.000 0.431 164 T N 6.381 120.821 114.554 -0.189 0.000 2.841 164 T HA 0.586 4.936 4.350 0.001 0.000 0.285 164 T C -0.482 174.253 174.700 0.058 0.000 0.991 164 T CA -0.343 61.686 62.100 -0.119 0.000 0.966 164 T CB 1.076 69.846 68.868 -0.164 0.000 0.962 164 T HN 0.545 nan 8.240 nan 0.000 0.438 165 M N 4.385 123.993 119.600 0.014 0.000 2.321 165 M HA 0.579 5.060 4.480 0.001 0.000 0.315 165 M C -1.191 175.124 176.300 0.026 0.000 1.052 165 M CA -0.908 54.401 55.300 0.015 0.000 0.936 165 M CB 1.858 34.431 32.600 -0.046 0.000 1.639 165 M HN 0.271 nan 8.290 nan 0.000 0.433 166 I N 4.904 125.511 120.570 0.061 0.000 2.499 166 I HA 0.452 4.622 4.170 0.001 0.000 0.288 166 I C -2.296 173.817 176.117 -0.007 0.000 1.048 166 I CA -2.420 58.908 61.300 0.046 0.000 1.062 166 I CB 1.854 39.942 38.000 0.147 0.000 1.238 166 I HN 0.401 nan 8.210 nan 0.000 0.426 167 P HA 0.200 nan 4.420 nan 0.000 0.271 167 P C -0.676 176.676 177.300 0.087 0.000 1.216 167 P CA -0.072 62.922 63.100 -0.177 0.000 0.776 167 P CB 1.569 32.832 31.700 -0.728 0.000 0.881 168 V N 4.633 124.635 119.914 0.147 0.000 2.588 168 V HA 0.361 4.481 4.120 0.001 0.000 0.304 168 V C 0.660 176.842 176.094 0.147 0.000 1.042 168 V CA -0.818 61.551 62.300 0.115 0.000 0.877 168 V CB 1.859 33.579 31.823 -0.172 0.000 0.996 168 V HN 0.479 nan 8.190 nan 0.000 0.425 169 R N 2.483 123.030 120.500 0.078 0.000 2.410 169 R HA 0.455 4.796 4.340 0.001 0.000 0.288 169 R C -0.478 175.859 176.300 0.061 0.000 1.051 169 R CA -0.672 55.416 56.100 -0.020 0.000 1.021 169 R CB 0.941 31.155 30.300 -0.143 0.000 1.032 169 R HN 0.886 nan 8.270 nan 0.000 0.481 170 D N 0.988 121.438 120.400 0.084 0.000 2.507 170 D HA -0.059 4.582 4.640 0.001 0.000 0.280 170 D C 0.890 177.286 176.300 0.161 0.000 1.219 170 D CA -0.523 53.614 54.000 0.229 0.000 1.085 170 D CB 0.220 41.160 40.800 0.234 0.000 1.134 170 D HN 0.511 nan 8.370 nan 0.000 0.583 171 E N -0.635 119.663 120.200 0.163 0.000 2.331 171 E HA -0.202 4.148 4.350 0.001 0.000 0.199 171 E C 1.534 178.163 176.600 0.048 0.000 1.008 171 E CA 1.624 58.080 56.400 0.094 0.000 0.843 171 E CB -1.142 28.605 29.700 0.079 0.000 0.761 171 E HN 0.644 nan 8.360 nan 0.000 0.507 172 T N -3.005 111.570 114.554 0.035 0.000 3.055 172 T HA 0.260 4.610 4.350 0.001 0.000 0.265 172 T C 1.637 176.325 174.700 -0.020 0.000 1.111 172 T CA 0.969 63.071 62.100 0.004 0.000 1.118 172 T CB -0.021 68.844 68.868 -0.006 0.000 0.909 172 T HN 0.392 nan 8.240 nan 0.000 0.501 173 G N 0.693 109.475 108.800 -0.029 0.000 2.175 173 G HA2 -0.196 3.765 3.960 0.001 0.000 0.244 173 G HA3 -0.196 3.765 3.960 0.001 0.000 0.244 173 G C -0.223 174.586 174.900 -0.151 0.000 0.982 173 G CA 0.062 45.119 45.100 -0.073 0.000 0.641 173 G HN 0.654 nan 8.290 nan 0.000 0.527 174 E N -0.356 119.765 120.200 -0.132 0.000 2.202 174 E HA 0.511 4.862 4.350 0.001 0.000 0.272 174 E C -0.551 175.955 176.600 -0.157 0.000 0.951 174 E CA -1.163 55.130 56.400 -0.177 0.000 0.813 174 E CB 1.001 30.650 29.700 -0.086 0.000 1.151 174 E HN 0.190 nan 8.360 nan 0.000 0.398 175 Y N 1.692 121.964 120.300 -0.047 0.000 2.802 175 Y HA -0.082 4.468 4.550 0.001 0.000 0.333 175 Y C 1.393 177.214 175.900 -0.131 0.000 1.244 175 Y CA 0.642 58.698 58.100 -0.073 0.000 1.558 175 Y CB 0.052 38.477 38.460 -0.059 0.000 1.233 175 Y HN 0.513 nan 8.280 nan 0.000 0.547 176 R N 1.617 122.092 120.500 -0.042 0.000 2.444 176 R HA 0.244 4.584 4.340 0.001 0.000 0.201 176 R C -1.123 174.862 176.300 -0.525 0.000 0.861 176 R CA 0.429 56.324 56.100 -0.343 0.000 1.034 176 R CB 0.212 30.196 30.300 -0.526 0.000 1.347 176 R HN 0.565 nan 8.270 nan 0.000 0.659 177 Y N -1.260 118.990 120.300 -0.082 0.000 2.659 177 Y HA 0.665 5.216 4.550 0.001 0.000 0.333 177 Y C -0.384 175.431 175.900 -0.141 0.000 1.064 177 Y CA -1.108 56.908 58.100 -0.140 0.000 1.141 177 Y CB 1.991 40.302 38.460 -0.248 0.000 1.316 177 Y HN -0.117 nan 8.280 nan 0.000 0.509 178 S N 1.401 117.121 115.700 0.033 0.000 2.571 178 S HA 0.576 5.046 4.470 0.001 0.000 0.284 178 S C -1.364 173.176 174.600 -0.100 0.000 1.128 178 S CA -0.701 57.468 58.200 -0.052 0.000 0.970 178 S CB 0.672 63.826 63.200 -0.077 0.000 1.039 178 S HN 0.667 nan 8.310 nan 0.000 0.485 179 M N 4.778 124.306 119.600 -0.120 0.000 2.227 179 M HA 0.630 5.111 4.480 0.001 0.000 0.335 179 M C -0.040 176.051 176.300 -0.349 0.000 1.053 179 M CA -0.361 54.780 55.300 -0.265 0.000 0.973 179 M CB 1.058 33.508 32.600 -0.249 0.000 1.623 179 M HN 0.778 nan 8.290 nan 0.000 0.434 180 G N 4.077 112.603 108.800 -0.456 0.000 2.388 180 G HA2 0.691 4.651 3.960 0.001 0.000 0.330 180 G HA3 0.691 4.651 3.960 0.001 0.000 0.330 180 G C -1.704 172.875 174.900 -0.536 0.000 1.142 180 G CA -0.438 44.459 45.100 -0.338 0.000 0.908 180 G HN 0.664 nan 8.290 nan 0.000 0.473 181 F N 0.532 120.448 119.950 -0.058 0.000 2.460 181 F HA 0.402 4.929 4.527 0.001 0.000 0.341 181 F C 0.200 175.989 175.800 -0.018 0.000 1.130 181 F CA -0.828 57.157 58.000 -0.024 0.000 0.962 181 F CB 2.421 41.397 39.000 -0.040 0.000 1.171 181 F HN 0.219 nan 8.300 nan 0.000 0.436 182 Q N 2.183 122.099 119.800 0.193 0.000 2.235 182 Q HA 0.563 4.904 4.340 0.001 0.000 0.250 182 Q C -0.807 175.303 176.000 0.183 0.000 0.909 182 Q CA -0.414 55.502 55.803 0.190 0.000 0.910 182 Q CB 2.006 30.909 28.738 0.275 0.000 1.223 182 Q HN 0.697 nan 8.270 nan 0.000 0.432 183 C N 2.551 121.964 119.300 0.189 0.000 2.432 183 C HA 0.424 4.885 4.460 0.001 0.000 0.334 183 C C -0.070 175.043 174.990 0.204 0.000 1.155 183 C CA -0.447 58.692 59.018 0.201 0.000 1.335 183 C CB 0.315 28.235 27.740 0.301 0.000 1.964 183 C HN 0.977 nan 8.230 nan 0.000 0.444 184 E N 0.000 120.254 120.200 0.090 0.000 2.725 184 E HA 0.000 4.350 4.350 0.001 0.000 0.291 184 E CA 0.000 56.431 56.400 0.051 0.000 0.976 184 E CB 0.000 29.583 29.700 -0.195 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440