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 3dwz_1_A DATA FIRST_RESID 43 DATA SEQUENCE DLADRFAELE RRYDARLGVY VPATGTTAAI EYRADERFAF CSTFKAPLVA DATA SEQUENCE AVLHQNPLTH LDKLITYTSD DIRSISPVAQ QHVQTGMTIG QLCDAAIRYS DATA SEQUENCE DGTAANLLLA DLGGPGGGTA AFTGYLRSLG DTVSRLDAEE PELNRDPPGD DATA SEQUENCE ERDTTTPHAI ALVLQQLVLG NALPPDKRAL LTDWMARNTT GAKRIRAGFP DATA SEQUENCE ADWKVIDKTG TGDYGRANDI AVVWSPTGVP YVVAVMSDRA GGGYDAEPRE DATA SEQUENCE ALLAEAATCV AGVLA 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 43 D HA 0.000 nan 4.640 nan 0.000 0.175 43 D C 0.000 176.180 176.300 -0.200 0.000 2.045 43 D CA 0.000 53.929 54.000 -0.118 0.000 0.868 43 D CB 0.000 40.756 40.800 -0.074 0.000 0.688 44 L N 2.418 123.488 121.223 -0.255 0.000 2.013 44 L HA -0.204 4.153 4.340 0.028 0.000 0.212 44 L C 2.631 179.166 176.870 -0.560 0.000 1.073 44 L CA 2.121 56.649 54.840 -0.519 0.000 0.753 44 L CB -0.275 41.517 42.059 -0.445 0.000 0.890 44 L HN 0.546 nan 8.230 nan 0.000 0.432 45 A N -0.489 122.237 122.820 -0.157 0.000 1.902 45 A HA -0.238 4.099 4.320 0.028 0.000 0.217 45 A C 1.880 179.471 177.584 0.013 0.000 1.181 45 A CA 1.954 54.045 52.037 0.091 0.000 0.623 45 A CB -0.497 18.645 19.000 0.238 0.000 0.818 45 A HN 0.388 nan 8.150 nan 0.000 0.443 46 D N -0.541 119.829 120.400 -0.050 0.000 2.117 46 D HA -0.115 4.542 4.640 0.028 0.000 0.197 46 D C 2.177 178.413 176.300 -0.107 0.000 0.987 46 D CA 0.839 54.812 54.000 -0.045 0.000 0.829 46 D CB -0.267 40.503 40.800 -0.049 0.000 0.961 46 D HN 0.231 nan 8.370 nan 0.000 0.460 47 R N 0.014 120.373 120.500 -0.235 0.000 2.075 47 R HA -0.065 4.292 4.340 0.028 0.000 0.232 47 R C 2.331 178.502 176.300 -0.215 0.000 1.126 47 R CA 0.562 56.504 56.100 -0.263 0.000 0.963 47 R CB -0.861 29.197 30.300 -0.403 0.000 0.858 47 R HN 0.262 nan 8.270 nan 0.000 0.435 48 F N 0.886 120.656 119.950 -0.298 0.000 2.134 48 F HA -0.053 4.490 4.527 0.027 0.000 0.299 48 F C 2.581 178.160 175.800 -0.368 0.000 1.097 48 F CA 0.713 58.407 58.000 -0.511 0.000 1.264 48 F CB -1.244 37.029 39.000 -1.212 0.000 1.001 48 F HN 0.044 nan 8.300 nan 0.000 0.479 49 A N 0.047 122.844 122.820 -0.037 0.000 1.908 49 A HA -0.232 4.105 4.320 0.028 0.000 0.218 49 A C 2.150 179.787 177.584 0.087 0.000 1.181 49 A CA 1.906 54.021 52.037 0.131 0.000 0.627 49 A CB -0.890 18.217 19.000 0.178 0.000 0.818 49 A HN 0.450 nan 8.150 nan 0.000 0.445 50 E N -0.126 120.098 120.200 0.039 0.000 2.085 50 E HA -0.191 4.176 4.350 0.028 0.000 0.194 50 E C 1.935 178.576 176.600 0.068 0.000 0.994 50 E CA 1.354 57.774 56.400 0.033 0.000 0.801 50 E CB -0.352 29.347 29.700 -0.003 0.000 0.743 50 E HN 0.653 nan 8.360 nan 0.000 0.453 51 L N 0.907 122.192 121.223 0.104 0.000 2.083 51 L HA -0.194 4.163 4.340 0.028 0.000 0.209 51 L C 2.369 179.393 176.870 0.256 0.000 1.083 51 L CA 1.165 56.133 54.840 0.214 0.000 0.752 51 L CB -0.447 41.735 42.059 0.206 0.000 0.899 51 L HN 0.154 nan 8.230 nan 0.000 0.433 52 E N 0.116 120.423 120.200 0.179 0.000 2.058 52 E HA -0.230 4.137 4.350 0.028 0.000 0.194 52 E C 2.356 179.048 176.600 0.154 0.000 0.997 52 E CA 1.144 57.655 56.400 0.185 0.000 0.801 52 E CB -0.073 29.745 29.700 0.195 0.000 0.746 52 E HN 0.446 nan 8.360 nan 0.000 0.450 53 R N 0.438 121.005 120.500 0.111 0.000 2.081 53 R HA -0.110 4.247 4.340 0.028 0.000 0.235 53 R C 2.487 178.803 176.300 0.027 0.000 1.131 53 R CA 1.135 57.274 56.100 0.065 0.000 0.960 53 R CB -0.285 30.041 30.300 0.044 0.000 0.856 53 R HN 0.062 nan 8.270 nan 0.000 0.436 54 R N 0.066 120.567 120.500 0.001 0.000 2.096 54 R HA -0.149 4.208 4.340 0.028 0.000 0.235 54 R C 0.799 176.936 176.300 -0.272 0.000 1.127 54 R CA 1.548 57.542 56.100 -0.178 0.000 0.968 54 R CB 0.027 30.150 30.300 -0.294 0.000 0.861 54 R HN 0.259 nan 8.270 nan 0.000 0.440 55 Y N -0.011 120.308 120.300 0.031 0.000 2.555 55 Y HA 0.151 4.717 4.550 0.026 0.000 0.259 55 Y C -0.226 175.700 175.900 0.042 0.000 1.179 55 Y CA -0.217 57.903 58.100 0.034 0.000 1.230 55 Y CB 0.478 38.958 38.460 0.034 0.000 1.146 55 Y HN 0.146 nan 8.280 nan 0.000 0.526 56 D N 1.132 121.616 120.400 0.139 0.000 2.704 56 D HA -0.192 4.465 4.640 0.028 0.000 0.232 56 D C -0.328 176.053 176.300 0.135 0.000 1.183 56 D CA 0.869 54.937 54.000 0.112 0.000 0.647 56 D CB -0.707 40.142 40.800 0.082 0.000 1.013 56 D HN 0.392 nan 8.370 nan 0.000 0.415 57 A N 1.251 124.167 122.820 0.160 0.000 2.430 57 A HA 0.817 5.154 4.320 0.028 0.000 0.300 57 A C -0.220 177.460 177.584 0.160 0.000 1.124 57 A CA -0.739 51.392 52.037 0.157 0.000 0.766 57 A CB 1.535 20.634 19.000 0.164 0.000 1.328 57 A HN 0.276 nan 8.150 nan 0.000 0.424 58 R N 0.493 121.098 120.500 0.176 0.000 2.338 58 R HA 0.620 4.977 4.340 0.028 0.000 0.317 58 R C -1.901 174.596 176.300 0.328 0.000 0.968 58 R CA -0.515 55.722 56.100 0.228 0.000 0.849 58 R CB 1.059 31.451 30.300 0.154 0.000 1.128 58 R HN 0.637 nan 8.270 nan 0.000 0.448 59 L N 3.336 124.749 121.223 0.317 0.000 2.362 59 L HA 0.713 5.070 4.340 0.028 0.000 0.275 59 L C -0.874 176.108 176.870 0.186 0.000 0.998 59 L CA -0.120 54.812 54.840 0.152 0.000 0.820 59 L CB 2.148 44.224 42.059 0.027 0.000 1.270 59 L HN 0.733 nan 8.230 nan 0.000 0.415 60 G N 4.039 112.687 108.800 -0.253 0.000 2.513 60 G HA2 0.656 4.633 3.960 0.028 0.000 0.317 60 G HA3 0.656 4.633 3.960 0.028 0.000 0.317 60 G C -1.873 172.835 174.900 -0.319 0.000 1.277 60 G CA -0.491 44.447 45.100 -0.269 0.000 0.955 60 G HN 0.536 nan 8.290 nan 0.000 0.484 61 V N 1.935 121.742 119.914 -0.179 0.000 2.686 61 V HA 0.567 4.704 4.120 0.028 0.000 0.306 61 V C -1.500 174.611 176.094 0.028 0.000 1.065 61 V CA -0.840 61.340 62.300 -0.201 0.000 0.894 61 V CB 1.729 33.240 31.823 -0.520 0.000 1.004 61 V HN 0.770 nan 8.190 nan 0.000 0.424 62 Y N 3.483 123.727 120.300 -0.094 0.000 2.433 62 Y HA 0.757 5.324 4.550 0.027 0.000 0.337 62 Y C -1.028 174.862 175.900 -0.015 0.000 1.026 62 Y CA -0.741 57.330 58.100 -0.047 0.000 1.037 62 Y CB 2.247 40.684 38.460 -0.038 0.000 1.245 62 Y HN 0.396 nan 8.280 nan 0.000 0.443 63 V N 8.018 127.626 119.914 -0.510 0.000 2.443 63 V HA 0.418 4.555 4.120 0.028 0.000 0.293 63 V C -2.397 173.332 176.094 -0.609 0.000 1.021 63 V CA -2.158 59.941 62.300 -0.336 0.000 0.848 63 V CB 1.602 33.345 31.823 -0.133 0.000 0.998 63 V HN 0.652 nan 8.190 nan 0.000 0.424 64 P HA 0.168 nan 4.420 nan 0.000 0.267 64 P C -0.079 177.165 177.300 -0.094 0.000 1.200 64 P CA 0.159 63.165 63.100 -0.157 0.000 0.772 64 P CB 0.552 32.316 31.700 0.106 0.000 0.855 65 A N 2.300 125.089 122.820 -0.052 0.000 2.466 65 A HA 0.430 4.767 4.320 0.028 0.000 0.238 65 A C 0.928 178.524 177.584 0.020 0.000 1.074 65 A CA 0.634 52.667 52.037 -0.006 0.000 0.774 65 A CB -0.567 18.439 19.000 0.010 0.000 1.015 65 A HN 0.657 nan 8.150 nan 0.000 0.498 66 T N -0.857 113.718 114.554 0.036 0.000 2.688 66 T HA 0.601 4.968 4.350 0.028 0.000 0.249 66 T C 1.532 176.238 174.700 0.009 0.000 0.944 66 T CA 0.237 62.340 62.100 0.005 0.000 1.058 66 T CB 0.292 69.153 68.868 -0.011 0.000 1.673 66 T HN 0.965 nan 8.240 nan 0.000 0.565 67 G N 0.772 109.568 108.800 -0.005 0.000 2.511 67 G HA2 -0.026 3.950 3.960 0.028 0.000 0.216 67 G HA3 -0.026 3.950 3.960 0.028 0.000 0.216 67 G C 1.317 176.232 174.900 0.026 0.000 1.218 67 G CA 1.728 46.831 45.100 0.006 0.000 0.788 67 G HN 1.142 nan 8.290 nan 0.000 0.560 68 T N -1.975 112.608 114.554 0.049 0.000 3.170 68 T HA 0.344 4.711 4.350 0.028 0.000 0.288 68 T C 0.423 175.166 174.700 0.071 0.000 0.992 68 T CA 0.497 62.629 62.100 0.053 0.000 0.909 68 T CB 0.258 69.157 68.868 0.052 0.000 1.133 68 T HN 0.486 nan 8.240 nan 0.000 0.530 69 T N 0.245 114.855 114.554 0.093 0.000 2.823 69 T HA 0.815 5.182 4.350 0.028 0.000 0.279 69 T C 0.241 174.969 174.700 0.048 0.000 0.998 69 T CA -0.662 61.490 62.100 0.087 0.000 0.994 69 T CB 1.632 70.591 68.868 0.152 0.000 0.960 69 T HN 0.402 nan 8.240 nan 0.000 0.448 70 A N 2.692 125.524 122.820 0.021 0.000 2.386 70 A HA 0.705 5.042 4.320 0.028 0.000 0.248 70 A C 1.004 178.566 177.584 -0.036 0.000 1.082 70 A CA -0.376 51.661 52.037 -0.001 0.000 0.789 70 A CB -0.537 18.462 19.000 -0.001 0.000 1.025 70 A HN 1.587 nan 8.150 nan 0.000 0.490 71 A N 1.031 123.808 122.820 -0.072 0.000 2.531 71 A HA 0.424 4.761 4.320 0.028 0.000 0.236 71 A C 0.065 177.542 177.584 -0.179 0.000 1.062 71 A CA 0.267 52.181 52.037 -0.205 0.000 0.760 71 A CB -0.339 18.522 19.000 -0.232 0.000 0.995 71 A HN 0.688 nan 8.150 nan 0.000 0.501 72 I N 2.079 122.494 120.570 -0.258 0.000 2.336 72 I HA 0.353 4.540 4.170 0.028 0.000 0.292 72 I C 0.110 176.153 176.117 -0.123 0.000 0.991 72 I CA -0.068 61.169 61.300 -0.106 0.000 1.227 72 I CB 1.240 39.220 38.000 -0.033 0.000 1.366 72 I HN 0.851 nan 8.210 nan 0.000 0.466 73 E N 7.052 127.292 120.200 0.067 0.000 2.291 73 E HA 0.368 4.735 4.350 0.028 0.000 0.276 73 E C -1.844 174.905 176.600 0.247 0.000 0.896 73 E CA -0.911 55.589 56.400 0.166 0.000 0.774 73 E CB 2.441 32.266 29.700 0.209 0.000 1.227 73 E HN 0.541 nan 8.360 nan 0.000 0.413 74 Y N 2.668 123.000 120.300 0.053 0.000 2.332 74 Y HA 0.307 4.874 4.550 0.028 0.000 0.325 74 Y C -0.024 175.894 175.900 0.030 0.000 1.054 74 Y CA -0.641 57.485 58.100 0.044 0.000 1.119 74 Y CB 1.369 39.806 38.460 -0.038 0.000 1.168 74 Y HN 0.758 nan 8.280 nan 0.000 0.439 75 R N 2.825 123.152 120.500 -0.288 0.000 3.610 75 R HA -0.284 4.073 4.340 0.028 0.000 0.274 75 R C 0.894 177.251 176.300 0.095 0.000 1.123 75 R CA 0.755 56.803 56.100 -0.087 0.000 0.747 75 R CB -1.605 28.698 30.300 0.005 0.000 1.149 75 R HN 0.688 nan 8.270 nan 0.000 0.471 76 A N 0.205 123.071 122.820 0.077 0.000 2.119 76 A HA -0.106 4.231 4.320 0.028 0.000 0.217 76 A C 1.329 178.962 177.584 0.081 0.000 1.153 76 A CA 1.207 53.306 52.037 0.103 0.000 0.692 76 A CB 0.127 19.229 19.000 0.171 0.000 0.799 76 A HN 0.299 nan 8.150 nan 0.000 0.458 77 D N -0.040 120.404 120.400 0.072 0.000 2.395 77 D HA 0.089 4.746 4.640 0.028 0.000 0.213 77 D C -0.165 176.151 176.300 0.026 0.000 1.110 77 D CA 0.005 54.035 54.000 0.049 0.000 0.835 77 D CB 0.244 41.071 40.800 0.046 0.000 0.965 77 D HN 0.578 nan 8.370 nan 0.000 0.505 78 E N 1.193 121.430 120.200 0.061 0.000 2.366 78 E HA 0.230 4.597 4.350 0.028 0.000 0.266 78 E C 0.247 176.841 176.600 -0.009 0.000 1.051 78 E CA -0.231 56.155 56.400 -0.023 0.000 0.884 78 E CB 1.467 31.108 29.700 -0.098 0.000 1.006 78 E HN -0.101 nan 8.360 nan 0.000 0.417 79 R N 1.894 122.300 120.500 -0.156 0.000 2.438 79 R HA 0.285 4.642 4.340 0.028 0.000 0.287 79 R C -0.744 175.360 176.300 -0.326 0.000 1.077 79 R CA 0.172 56.189 56.100 -0.138 0.000 1.034 79 R CB 0.375 30.591 30.300 -0.141 0.000 0.993 79 R HN 0.323 nan 8.270 nan 0.000 0.459 80 F N 0.357 120.240 119.950 -0.111 0.000 2.576 80 F HA 0.400 4.944 4.527 0.028 0.000 0.313 80 F C 0.313 176.052 175.800 -0.101 0.000 1.078 80 F CA -1.091 56.857 58.000 -0.086 0.000 0.921 80 F CB 1.544 40.503 39.000 -0.068 0.000 1.232 80 F HN 0.522 nan 8.300 nan 0.000 0.459 81 A N 2.411 125.305 122.820 0.124 0.000 2.565 81 A HA 0.099 4.435 4.320 0.028 0.000 0.237 81 A C 0.926 178.599 177.584 0.148 0.000 1.053 81 A CA 0.083 52.186 52.037 0.110 0.000 0.755 81 A CB -0.268 18.806 19.000 0.123 0.000 0.980 81 A HN 0.869 nan 8.150 nan 0.000 0.506 82 F N 1.682 121.699 119.950 0.112 0.000 2.126 82 F HA -0.231 4.311 4.527 0.026 0.000 0.299 82 F C 2.076 177.965 175.800 0.148 0.000 1.096 82 F CA 1.613 59.699 58.000 0.143 0.000 1.255 82 F CB -0.488 38.601 39.000 0.150 0.000 0.997 82 F HN 0.755 nan 8.300 nan 0.000 0.479 83 C N -1.233 118.270 119.300 0.338 0.000 0.168 83 C HA -0.355 4.122 4.460 0.028 0.000 0.017 83 C C 2.258 177.458 174.990 0.350 0.000 0.171 83 C CA 0.501 59.672 59.018 0.254 0.000 0.499 83 C CB -1.701 26.140 27.740 0.168 0.000 3.212 83 C HN 0.442 nan 8.230 nan 0.000 1.118 84 S N 0.820 116.651 115.700 0.218 0.000 2.607 84 S HA -0.039 4.448 4.470 0.028 0.000 0.224 84 S C 1.665 176.290 174.600 0.041 0.000 0.969 84 S CA 1.255 59.520 58.200 0.110 0.000 0.927 84 S CB -0.396 62.811 63.200 0.012 0.000 0.772 84 S HN 0.951 nan 8.310 nan 0.000 0.533 85 T N 0.482 115.163 114.554 0.211 0.000 2.977 85 T HA -0.150 4.217 4.350 0.028 0.000 0.271 85 T C 1.574 176.383 174.700 0.183 0.000 1.105 85 T CA 0.932 63.148 62.100 0.195 0.000 1.116 85 T CB -0.920 68.115 68.868 0.279 0.000 0.878 85 T HN 0.604 nan 8.240 nan 0.000 0.509 86 F N 1.889 121.825 119.950 -0.023 0.000 2.307 86 F HA 0.172 4.716 4.527 0.028 0.000 0.301 86 F C 1.906 177.594 175.800 -0.186 0.000 1.076 86 F CA 0.417 58.196 58.000 -0.369 0.000 1.383 86 F CB -0.560 37.756 39.000 -1.141 0.000 1.055 86 F HN 0.055 nan 8.300 nan 0.000 0.526 87 K N 1.044 120.876 120.400 -0.948 0.000 2.211 87 K HA -0.008 4.329 4.320 0.028 0.000 0.203 87 K C 2.406 178.838 176.600 -0.280 0.000 1.050 87 K CA 0.893 56.704 56.287 -0.793 0.000 0.945 87 K CB -0.382 31.700 32.500 -0.697 0.000 0.732 87 K HN 0.432 nan 8.250 nan 0.000 0.451 88 A N 2.404 125.160 122.820 -0.107 0.000 1.835 88 A HA -0.085 4.252 4.320 0.028 0.000 0.215 88 A C -0.517 177.134 177.584 0.111 0.000 1.199 88 A CA 1.111 53.167 52.037 0.031 0.000 0.615 88 A CB -1.500 17.549 19.000 0.082 0.000 0.838 88 A HN 0.134 nan 8.150 nan 0.000 0.444 89 P HA -0.137 nan 4.420 nan 0.000 0.219 89 P C 1.607 179.078 177.300 0.286 0.000 1.146 89 P CA 0.966 64.242 63.100 0.293 0.000 0.808 89 P CB -0.175 31.740 31.700 0.359 0.000 0.779 90 L N 0.088 121.515 121.223 0.340 0.000 2.017 90 L HA -0.125 4.231 4.340 0.028 0.000 0.208 90 L C 2.391 179.279 176.870 0.029 0.000 1.073 90 L CA 1.812 56.790 54.840 0.230 0.000 0.745 90 L CB -1.313 40.727 42.059 -0.031 0.000 0.894 90 L HN -0.224 nan 8.230 nan 0.000 0.432 91 V N 0.150 120.056 119.914 -0.014 0.000 2.343 91 V HA -0.297 3.840 4.120 0.028 0.000 0.247 91 V C 2.820 178.938 176.094 0.039 0.000 1.051 91 V CA 1.607 63.905 62.300 -0.004 0.000 1.036 91 V CB -1.354 30.466 31.823 -0.006 0.000 0.654 91 V HN 0.632 nan 8.190 nan 0.000 0.451 92 A N 0.014 122.858 122.820 0.041 0.000 1.908 92 A HA -0.171 4.166 4.320 0.028 0.000 0.218 92 A C 2.446 179.880 177.584 -0.250 0.000 1.181 92 A CA 2.259 54.307 52.037 0.019 0.000 0.627 92 A CB -0.831 18.256 19.000 0.145 0.000 0.818 92 A HN 0.581 nan 8.150 nan 0.000 0.445 93 A N -0.581 121.883 122.820 -0.594 0.000 1.865 93 A HA -0.041 4.295 4.320 0.028 0.000 0.217 93 A C 2.257 179.680 177.584 -0.268 0.000 1.191 93 A CA 1.952 53.451 52.037 -0.896 0.000 0.623 93 A CB -1.076 17.540 19.000 -0.639 0.000 0.826 93 A HN 0.435 nan 8.150 nan 0.000 0.444 94 V N 0.118 119.970 119.914 -0.104 0.000 2.295 94 V HA -0.271 3.866 4.120 0.028 0.000 0.246 94 V C 2.594 178.721 176.094 0.055 0.000 1.049 94 V CA 1.993 64.299 62.300 0.009 0.000 1.024 94 V CB -0.838 31.012 31.823 0.044 0.000 0.648 94 V HN 0.562 nan 8.190 nan 0.000 0.447 95 L N -0.413 120.854 121.223 0.073 0.000 2.012 95 L HA -0.265 4.092 4.340 0.028 0.000 0.210 95 L C 2.628 179.545 176.870 0.080 0.000 1.073 95 L CA 2.381 57.286 54.840 0.108 0.000 0.748 95 L CB -0.835 41.307 42.059 0.139 0.000 0.891 95 L HN 0.491 nan 8.230 nan 0.000 0.431 96 H N -0.410 118.650 119.070 -0.016 0.000 2.387 96 H HA -0.240 4.333 4.556 0.028 0.000 0.299 96 H C 2.228 177.558 175.328 0.002 0.000 1.090 96 H CA 1.857 57.913 56.048 0.013 0.000 1.332 96 H CB 0.121 29.910 29.762 0.044 0.000 1.386 96 H HN 0.203 nan 8.280 nan 0.000 0.516 97 Q N 0.513 120.293 119.800 -0.033 0.000 2.369 97 Q HA 0.035 4.392 4.340 0.028 0.000 0.206 97 Q C -0.502 175.413 176.000 -0.140 0.000 0.963 97 Q CA 0.526 56.284 55.803 -0.074 0.000 0.894 97 Q CB 0.296 29.030 28.738 -0.007 0.000 0.965 97 Q HN 0.483 nan 8.270 nan 0.000 0.475 98 N N -0.072 118.554 118.700 -0.123 0.000 2.321 98 N HA 0.387 5.144 4.740 0.028 0.000 0.290 98 N C -2.860 172.614 175.510 -0.060 0.000 1.212 98 N CA -1.692 51.273 53.050 -0.142 0.000 0.767 98 N CB 1.628 39.963 38.487 -0.254 0.000 1.494 98 N HN -0.130 nan 8.380 nan 0.000 0.479 99 P HA 0.047 nan 4.420 nan 0.000 0.268 99 P C 1.181 178.514 177.300 0.055 0.000 1.208 99 P CA -0.217 62.885 63.100 0.003 0.000 0.777 99 P CB 0.931 32.637 31.700 0.011 0.000 0.875 100 L N 2.479 123.728 121.223 0.043 0.000 2.081 100 L HA -0.199 4.158 4.340 0.028 0.000 0.212 100 L C 1.898 178.815 176.870 0.079 0.000 1.080 100 L CA 2.387 57.262 54.840 0.058 0.000 0.754 100 L CB -0.834 41.242 42.059 0.029 0.000 0.893 100 L HN 0.483 nan 8.230 nan 0.000 0.433 101 T N -5.120 109.476 114.554 0.069 0.000 3.160 101 T HA -0.181 4.186 4.350 0.028 0.000 0.257 101 T C 1.607 176.368 174.700 0.102 0.000 1.147 101 T CA 0.773 62.914 62.100 0.068 0.000 1.064 101 T CB -0.625 68.272 68.868 0.047 0.000 0.949 101 T HN 0.485 nan 8.240 nan 0.000 0.526 102 H N 1.358 120.440 119.070 0.020 0.000 2.489 102 H HA 0.110 4.684 4.556 0.029 0.000 0.295 102 H C 1.686 177.034 175.328 0.033 0.000 1.082 102 H CA 0.973 57.034 56.048 0.022 0.000 1.295 102 H CB -0.666 29.106 29.762 0.017 0.000 1.380 102 H HN 0.397 nan 8.280 nan 0.000 0.548 103 L N -0.104 121.134 121.223 0.025 0.000 2.261 103 L HA -0.155 4.202 4.340 0.028 0.000 0.216 103 L C 1.240 178.087 176.870 -0.039 0.000 1.114 103 L CA 1.281 56.120 54.840 -0.002 0.000 0.777 103 L CB -0.209 41.909 42.059 0.098 0.000 0.910 103 L HN 0.357 nan 8.230 nan 0.000 0.440 104 D N -0.314 120.069 120.400 -0.029 0.000 2.350 104 D HA -0.020 4.637 4.640 0.028 0.000 0.213 104 D C 0.867 177.141 176.300 -0.044 0.000 1.031 104 D CA 0.254 54.241 54.000 -0.020 0.000 0.861 104 D CB 0.239 41.043 40.800 0.006 0.000 0.926 104 D HN 0.214 nan 8.370 nan 0.000 0.520 105 K N 1.644 121.983 120.400 -0.101 0.000 2.416 105 K HA 0.059 4.396 4.320 0.028 0.000 0.283 105 K C -0.207 176.343 176.600 -0.084 0.000 1.037 105 K CA -0.496 55.734 56.287 -0.096 0.000 0.995 105 K CB 0.535 32.937 32.500 -0.163 0.000 0.938 105 K HN -0.111 nan 8.250 nan 0.000 0.475 106 L N 6.583 127.785 121.223 -0.035 0.000 2.360 106 L HA 0.215 4.572 4.340 0.028 0.000 0.276 106 L C -0.749 176.122 176.870 0.001 0.000 1.121 106 L CA 0.131 54.962 54.840 -0.015 0.000 0.845 106 L CB 0.486 42.545 42.059 -0.001 0.000 1.143 106 L HN 0.525 nan 8.230 nan 0.000 0.452 107 I N 4.349 124.932 120.570 0.022 0.000 2.354 107 I HA 0.354 4.541 4.170 0.028 0.000 0.292 107 I C 0.374 176.578 176.117 0.144 0.000 0.989 107 I CA -0.334 61.005 61.300 0.066 0.000 1.188 107 I CB 1.322 39.351 38.000 0.048 0.000 1.342 107 I HN 0.681 nan 8.210 nan 0.000 0.457 108 T N 4.164 118.789 114.554 0.117 0.000 2.925 108 T HA 0.819 5.186 4.350 0.028 0.000 0.285 108 T C -0.650 174.154 174.700 0.173 0.000 1.021 108 T CA -0.511 61.630 62.100 0.069 0.000 1.042 108 T CB 1.992 70.851 68.868 -0.015 0.000 1.037 108 T HN 0.550 nan 8.240 nan 0.000 0.481 109 Y N -1.596 118.703 120.300 -0.002 0.000 2.725 109 Y HA 0.776 5.342 4.550 0.027 0.000 0.333 109 Y C -0.401 175.499 175.900 0.001 0.000 1.242 109 Y CA -1.136 56.963 58.100 -0.002 0.000 1.059 109 Y CB 0.829 39.286 38.460 -0.004 0.000 1.306 109 Y HN 1.007 nan 8.280 nan 0.000 0.454 110 T N -3.014 111.611 114.554 0.118 0.000 2.716 110 T HA 0.377 4.744 4.350 0.028 0.000 0.286 110 T C 0.347 175.097 174.700 0.084 0.000 1.052 110 T CA -0.269 61.845 62.100 0.023 0.000 1.024 110 T CB 1.104 69.980 68.868 0.013 0.000 1.349 110 T HN 0.660 nan 8.240 nan 0.000 0.525 111 S N 1.410 117.133 115.700 0.039 0.000 2.374 111 S HA -0.150 4.336 4.470 0.028 0.000 0.227 111 S C 1.592 176.225 174.600 0.055 0.000 1.037 111 S CA 1.932 60.158 58.200 0.044 0.000 1.024 111 S CB -0.755 62.457 63.200 0.020 0.000 0.861 111 S HN 0.965 nan 8.310 nan 0.000 0.456 112 D N 0.941 121.370 120.400 0.048 0.000 2.363 112 D HA -0.051 4.606 4.640 0.028 0.000 0.226 112 D C 0.668 176.998 176.300 0.049 0.000 1.020 112 D CA 0.429 54.454 54.000 0.041 0.000 0.892 112 D CB -0.367 40.451 40.800 0.029 0.000 0.900 112 D HN 0.260 nan 8.370 nan 0.000 0.531 113 D N 0.130 120.577 120.400 0.078 0.000 2.348 113 D HA 0.095 4.752 4.640 0.028 0.000 0.211 113 D C 0.494 176.822 176.300 0.047 0.000 0.998 113 D CA 0.073 54.116 54.000 0.072 0.000 0.873 113 D CB 0.898 41.775 40.800 0.128 0.000 0.925 113 D HN 0.362 nan 8.370 nan 0.000 0.524 114 I N 1.443 122.052 120.570 0.065 0.000 2.287 114 I HA 0.215 4.402 4.170 0.028 0.000 0.290 114 I C 0.993 177.128 176.117 0.029 0.000 1.069 114 I CA -0.016 61.311 61.300 0.045 0.000 1.237 114 I CB 0.613 38.655 38.000 0.070 0.000 1.418 114 I HN -0.344 nan 8.210 nan 0.000 0.481 115 R N 3.290 123.799 120.500 0.016 0.000 2.549 115 R HA 0.228 4.585 4.340 0.028 0.000 0.344 115 R C -0.185 176.125 176.300 0.017 0.000 0.979 115 R CA -0.113 55.997 56.100 0.017 0.000 1.140 115 R CB 0.745 31.053 30.300 0.014 0.000 1.377 115 R HN 0.689 nan 8.270 nan 0.000 0.541 116 S N -0.813 114.895 115.700 0.014 0.000 2.636 116 S HA 0.408 4.895 4.470 0.028 0.000 0.268 116 S C -0.394 174.214 174.600 0.013 0.000 1.159 116 S CA -0.971 57.239 58.200 0.017 0.000 0.815 116 S CB 0.973 64.184 63.200 0.018 0.000 1.130 116 S HN 0.056 nan 8.310 nan 0.000 0.471 117 I N 2.101 122.681 120.570 0.017 0.000 2.828 117 I HA 0.131 4.318 4.170 0.028 0.000 0.292 117 I C -0.006 176.116 176.117 0.008 0.000 1.206 117 I CA 0.672 61.982 61.300 0.016 0.000 1.420 117 I CB 0.385 38.399 38.000 0.022 0.000 1.368 117 I HN 0.662 nan 8.210 nan 0.000 0.556 118 S N 7.193 122.896 115.700 0.005 0.000 2.605 118 S HA 0.227 4.714 4.470 0.028 0.000 0.142 118 S C -1.881 172.714 174.600 -0.009 0.000 1.452 118 S CA -0.588 57.606 58.200 -0.010 0.000 1.240 118 S CB 0.819 64.008 63.200 -0.019 0.000 1.538 118 S HN 0.436 nan 8.310 nan 0.000 0.394 119 P HA -0.060 nan 4.420 nan 0.000 0.218 119 P C 1.240 178.482 177.300 -0.096 0.000 1.148 119 P CA 0.736 63.808 63.100 -0.048 0.000 0.822 119 P CB 0.218 31.895 31.700 -0.038 0.000 0.784 120 V N -0.367 119.492 119.914 -0.091 0.000 2.436 120 V HA 0.033 4.170 4.120 0.028 0.000 0.240 120 V C 2.441 178.608 176.094 0.122 0.000 1.040 120 V CA 1.592 63.871 62.300 -0.034 0.000 1.052 120 V CB -1.606 30.149 31.823 -0.113 0.000 0.707 120 V HN 0.020 nan 8.190 nan 0.000 0.469 121 A N 1.179 124.026 122.820 0.045 0.000 1.972 121 A HA -0.290 4.047 4.320 0.028 0.000 0.219 121 A C 2.155 179.878 177.584 0.232 0.000 1.169 121 A CA 2.152 54.252 52.037 0.105 0.000 0.635 121 A CB -0.505 18.412 19.000 -0.139 0.000 0.810 121 A HN 0.760 nan 8.150 nan 0.000 0.446 122 Q N -0.215 119.656 119.800 0.118 0.000 2.170 122 Q HA -0.184 4.173 4.340 0.028 0.000 0.203 122 Q C 1.706 177.740 176.000 0.056 0.000 0.976 122 Q CA 1.985 57.843 55.803 0.092 0.000 0.858 122 Q CB -0.583 28.177 28.738 0.037 0.000 0.907 122 Q HN 0.734 nan 8.270 nan 0.000 0.433 123 Q N -0.861 118.954 119.800 0.025 0.000 2.378 123 Q HA -0.022 4.335 4.340 0.028 0.000 0.205 123 Q C 0.973 176.840 176.000 -0.222 0.000 0.954 123 Q CA 0.840 56.568 55.803 -0.125 0.000 0.901 123 Q CB 0.286 28.900 28.738 -0.208 0.000 0.981 123 Q HN 0.613 nan 8.270 nan 0.000 0.483 124 H N -1.242 117.854 119.070 0.044 0.000 3.058 124 H HA 0.115 4.687 4.556 0.026 0.000 0.266 124 H C 1.543 176.851 175.328 -0.034 0.000 1.135 124 H CA 0.019 56.092 56.048 0.041 0.000 1.174 124 H CB 0.996 30.817 29.762 0.099 0.000 1.581 124 H HN 0.033 nan 8.280 nan 0.000 0.553 125 V N 0.858 120.775 119.914 0.004 0.000 2.759 125 V HA -0.199 3.937 4.120 0.028 0.000 0.256 125 V C 1.714 177.596 176.094 -0.352 0.000 1.080 125 V CA 1.775 63.870 62.300 -0.342 0.000 1.101 125 V CB -0.042 31.716 31.823 -0.108 0.000 0.698 125 V HN 0.391 nan 8.190 nan 0.000 0.477 126 Q N -0.249 119.448 119.800 -0.172 0.000 2.331 126 Q HA -0.056 4.301 4.340 0.028 0.000 0.203 126 Q C 1.984 177.913 176.000 -0.118 0.000 0.944 126 Q CA 1.720 57.443 55.803 -0.134 0.000 0.892 126 Q CB 0.093 28.778 28.738 -0.088 0.000 0.983 126 Q HN 0.864 nan 8.270 nan 0.000 0.482 127 T N -3.957 110.539 114.554 -0.096 0.000 2.971 127 T HA 0.432 4.799 4.350 0.028 0.000 0.252 127 T C 0.851 175.524 174.700 -0.044 0.000 1.022 127 T CA 0.167 62.240 62.100 -0.044 0.000 0.980 127 T CB 0.854 69.731 68.868 0.016 0.000 1.044 127 T HN 0.350 nan 8.240 nan 0.000 0.501 128 G N 1.178 109.921 108.800 -0.096 0.000 2.712 128 G HA2 0.070 4.046 3.960 0.028 0.000 0.683 128 G HA3 0.070 4.046 3.960 0.028 0.000 0.683 128 G C -0.986 173.985 174.900 0.119 0.000 1.320 128 G CA -0.564 44.522 45.100 -0.023 0.000 0.847 128 G HN 0.556 nan 8.290 nan 0.000 0.553 129 M N 0.742 120.443 119.600 0.169 0.000 2.433 129 M HA 0.486 4.983 4.480 0.028 0.000 0.290 129 M C 0.691 176.990 176.300 -0.002 0.000 1.173 129 M CA -0.457 54.869 55.300 0.044 0.000 0.905 129 M CB 2.659 35.264 32.600 0.008 0.000 1.692 129 M HN 1.114 nan 8.290 nan 0.000 0.462 130 T N -1.155 113.372 114.554 -0.045 0.000 2.828 130 T HA 0.317 4.684 4.350 0.028 0.000 0.290 130 T C 1.306 175.946 174.700 -0.099 0.000 1.019 130 T CA -0.823 61.240 62.100 -0.061 0.000 1.031 130 T CB 0.840 69.680 68.868 -0.046 0.000 1.001 130 T HN 0.522 nan 8.240 nan 0.000 0.531 131 I N 1.581 122.067 120.570 -0.141 0.000 2.208 131 I HA -0.118 4.069 4.170 0.028 0.000 0.245 131 I C 2.749 178.794 176.117 -0.121 0.000 1.097 131 I CA 2.000 63.200 61.300 -0.168 0.000 1.363 131 I CB -1.954 35.861 38.000 -0.308 0.000 1.051 131 I HN 0.982 nan 8.210 nan 0.000 0.413 132 G N 0.059 108.832 108.800 -0.046 0.000 2.421 132 G HA2 -0.259 3.718 3.960 0.028 0.000 0.216 132 G HA3 -0.259 3.718 3.960 0.028 0.000 0.216 132 G C 1.570 176.435 174.900 -0.058 0.000 1.171 132 G CA 0.329 45.466 45.100 0.063 0.000 0.775 132 G HN 0.425 nan 8.290 nan 0.000 0.543 133 Q N -0.305 119.446 119.800 -0.081 0.000 2.135 133 Q HA -0.008 4.349 4.340 0.028 0.000 0.204 133 Q C 2.684 178.544 176.000 -0.233 0.000 0.981 133 Q CA 0.941 56.656 55.803 -0.147 0.000 0.856 133 Q CB -0.242 28.397 28.738 -0.166 0.000 0.902 133 Q HN 0.461 nan 8.270 nan 0.000 0.425 134 L N -0.468 120.617 121.223 -0.230 0.000 2.027 134 L HA -0.229 4.128 4.340 0.028 0.000 0.206 134 L C 2.620 179.278 176.870 -0.354 0.000 1.074 134 L CA 0.780 55.466 54.840 -0.256 0.000 0.745 134 L CB -0.526 41.408 42.059 -0.209 0.000 0.898 134 L HN 0.368 nan 8.230 nan 0.000 0.433 135 C N -0.410 118.610 119.300 -0.467 0.000 2.413 135 C HA -0.219 4.258 4.460 0.028 0.000 0.276 135 C C 2.628 176.968 174.990 -1.082 0.000 1.236 135 C CA 0.892 59.450 59.018 -0.767 0.000 1.735 135 C CB -0.810 26.308 27.740 -1.035 0.000 2.031 135 C HN 0.599 nan 8.230 nan 0.000 0.474 136 D N 0.808 120.523 120.400 -1.143 0.000 2.092 136 D HA -0.145 4.512 4.640 0.028 0.000 0.193 136 D C 2.287 178.354 176.300 -0.388 0.000 0.994 136 D CA 2.023 55.471 54.000 -0.921 0.000 0.828 136 D CB -0.191 40.412 40.800 -0.328 0.000 0.963 136 D HN 0.432 nan 8.370 nan 0.000 0.450 137 A N 1.045 123.718 122.820 -0.244 0.000 1.902 137 A HA -0.035 4.302 4.320 0.028 0.000 0.217 137 A C 2.460 179.982 177.584 -0.103 0.000 1.181 137 A CA 2.555 54.550 52.037 -0.069 0.000 0.623 137 A CB -0.898 18.036 19.000 -0.111 0.000 0.818 137 A HN 0.360 nan 8.150 nan 0.000 0.443 138 A N -0.176 122.509 122.820 -0.225 0.000 1.908 138 A HA -0.098 4.239 4.320 0.028 0.000 0.218 138 A C 2.153 179.608 177.584 -0.216 0.000 1.181 138 A CA 1.673 53.572 52.037 -0.231 0.000 0.627 138 A CB -0.551 18.272 19.000 -0.295 0.000 0.818 138 A HN 0.514 nan 8.150 nan 0.000 0.445 139 I N -1.521 118.901 120.570 -0.246 0.000 2.235 139 I HA -0.158 4.029 4.170 0.028 0.000 0.241 139 I C 2.747 178.788 176.117 -0.126 0.000 1.085 139 I CA 1.130 62.333 61.300 -0.163 0.000 1.378 139 I CB -0.297 37.640 38.000 -0.105 0.000 1.076 139 I HN 0.226 nan 8.210 nan 0.000 0.415 140 R N -0.518 119.896 120.500 -0.143 0.000 2.153 140 R HA -0.047 4.310 4.340 0.028 0.000 0.218 140 R C 1.179 177.197 176.300 -0.470 0.000 1.072 140 R CA 1.092 57.050 56.100 -0.237 0.000 0.990 140 R CB 0.060 30.239 30.300 -0.202 0.000 0.889 140 R HN 0.358 nan 8.270 nan 0.000 0.452 141 Y N -0.981 119.282 120.300 -0.062 0.000 2.500 141 Y HA 0.208 4.766 4.550 0.014 0.000 0.246 141 Y C 0.575 176.441 175.900 -0.056 0.000 1.146 141 Y CA -0.364 57.710 58.100 -0.045 0.000 1.230 141 Y CB 1.049 39.487 38.460 -0.037 0.000 1.214 141 Y HN -0.139 nan 8.280 nan 0.000 0.526 142 S N 1.921 117.623 115.700 0.004 0.000 3.631 142 S HA -0.228 4.259 4.470 0.028 0.000 0.366 142 S C -0.199 174.389 174.600 -0.021 0.000 0.993 142 S CA 0.489 58.666 58.200 -0.038 0.000 1.167 142 S CB -1.257 61.927 63.200 -0.028 0.000 0.909 142 S HN 0.558 nan 8.310 nan 0.000 0.478 143 D N 0.217 120.601 120.400 -0.028 0.000 2.383 143 D HA 0.342 4.999 4.640 0.028 0.000 0.252 143 D C 1.376 177.632 176.300 -0.073 0.000 1.166 143 D CA 0.793 54.770 54.000 -0.038 0.000 0.879 143 D CB 0.949 41.717 40.800 -0.054 0.000 1.164 143 D HN 0.456 nan 8.370 nan 0.000 0.462 144 G N 2.784 111.557 108.800 -0.045 0.000 2.396 144 G HA2 -0.191 3.785 3.960 0.028 0.000 0.214 144 G HA3 -0.191 3.785 3.960 0.028 0.000 0.214 144 G C 1.446 176.311 174.900 -0.058 0.000 1.166 144 G CA 0.692 45.774 45.100 -0.030 0.000 0.793 144 G HN 0.543 nan 8.290 nan 0.000 0.533 145 T N 1.896 116.397 114.554 -0.089 0.000 2.720 145 T HA -0.036 4.330 4.350 0.028 0.000 0.268 145 T C 2.805 177.377 174.700 -0.214 0.000 1.037 145 T CA 1.526 63.535 62.100 -0.152 0.000 1.144 145 T CB -0.374 68.379 68.868 -0.193 0.000 0.864 145 T HN 0.354 nan 8.240 nan 0.000 0.444 146 A N 1.484 124.176 122.820 -0.214 0.000 1.908 146 A HA 0.075 4.412 4.320 0.028 0.000 0.218 146 A C 2.644 180.119 177.584 -0.182 0.000 1.181 146 A CA 1.962 53.864 52.037 -0.225 0.000 0.627 146 A CB -1.110 17.761 19.000 -0.214 0.000 0.818 146 A HN 0.525 nan 8.150 nan 0.000 0.445 147 A N 0.005 122.733 122.820 -0.153 0.000 1.898 147 A HA -0.170 4.166 4.320 0.028 0.000 0.216 147 A C 1.918 179.480 177.584 -0.036 0.000 1.181 147 A CA 1.794 53.756 52.037 -0.124 0.000 0.620 147 A CB -0.614 18.306 19.000 -0.134 0.000 0.819 147 A HN 0.530 nan 8.150 nan 0.000 0.442 148 N N 0.258 118.936 118.700 -0.036 0.000 2.120 148 N HA -0.095 4.662 4.740 0.028 0.000 0.188 148 N C 1.578 177.060 175.510 -0.047 0.000 1.024 148 N CA 1.336 54.368 53.050 -0.029 0.000 0.852 148 N CB -0.507 37.958 38.487 -0.037 0.000 1.003 148 N HN 0.509 nan 8.380 nan 0.000 0.424 149 L N 0.200 121.367 121.223 -0.093 0.000 2.141 149 L HA -0.060 4.297 4.340 0.028 0.000 0.209 149 L C 2.069 178.907 176.870 -0.052 0.000 1.094 149 L CA 0.619 55.408 54.840 -0.086 0.000 0.763 149 L CB -0.303 41.662 42.059 -0.157 0.000 0.908 149 L HN 0.143 nan 8.230 nan 0.000 0.437 150 L N -0.768 120.416 121.223 -0.065 0.000 2.072 150 L HA -0.195 4.162 4.340 0.028 0.000 0.205 150 L C 2.486 179.359 176.870 0.005 0.000 1.079 150 L CA 0.948 55.764 54.840 -0.040 0.000 0.752 150 L CB -0.352 41.658 42.059 -0.082 0.000 0.906 150 L HN 0.231 nan 8.230 nan 0.000 0.436 151 L N -0.205 121.025 121.223 0.011 0.000 2.012 151 L HA -0.254 4.103 4.340 0.028 0.000 0.210 151 L C 2.874 179.763 176.870 0.032 0.000 1.073 151 L CA 1.450 56.310 54.840 0.034 0.000 0.748 151 L CB -0.710 41.361 42.059 0.019 0.000 0.891 151 L HN 0.260 nan 8.230 nan 0.000 0.431 152 A N -0.495 122.335 122.820 0.017 0.000 1.940 152 A HA -0.302 4.035 4.320 0.028 0.000 0.219 152 A C 1.936 179.542 177.584 0.036 0.000 1.176 152 A CA 2.211 54.261 52.037 0.022 0.000 0.631 152 A CB -0.673 18.335 19.000 0.014 0.000 0.814 152 A HN 0.476 nan 8.150 nan 0.000 0.446 153 D N -0.913 119.513 120.400 0.043 0.000 2.117 153 D HA -0.124 4.533 4.640 0.028 0.000 0.198 153 D C 1.762 178.101 176.300 0.066 0.000 0.982 153 D CA 1.083 55.127 54.000 0.075 0.000 0.828 153 D CB -0.125 40.739 40.800 0.108 0.000 0.967 153 D HN 0.237 nan 8.370 nan 0.000 0.464 154 L N -0.067 121.190 121.223 0.057 0.000 2.046 154 L HA 0.116 4.473 4.340 0.028 0.000 0.208 154 L C 1.303 178.201 176.870 0.047 0.000 1.077 154 L CA 1.824 56.695 54.840 0.052 0.000 0.747 154 L CB -0.838 41.264 42.059 0.072 0.000 0.896 154 L HN 0.318 nan 8.230 nan 0.000 0.432 155 G N -2.267 106.561 108.800 0.047 0.000 2.725 155 G HA2 0.340 4.317 3.960 0.028 0.000 0.220 155 G HA3 0.340 4.317 3.960 0.028 0.000 0.220 155 G C 0.434 175.358 174.900 0.041 0.000 1.357 155 G CA -0.410 44.713 45.100 0.038 0.000 0.866 155 G HN 1.535 nan 8.290 nan 0.000 0.548 156 G N -1.321 107.499 108.800 0.033 0.000 2.760 156 G HA2 0.302 4.279 3.960 0.028 0.000 0.246 156 G HA3 0.302 4.279 3.960 0.028 0.000 0.246 156 G C -1.882 173.036 174.900 0.031 0.000 1.359 156 G CA 0.421 45.541 45.100 0.033 0.000 0.861 156 G HN 1.485 nan 8.290 nan 0.000 0.541 157 P HA 0.393 nan 4.420 nan 0.000 0.268 157 P C 1.025 178.339 177.300 0.025 0.000 1.208 157 P CA 1.884 64.999 63.100 0.024 0.000 0.777 157 P CB 0.345 32.059 31.700 0.024 0.000 0.875 158 G N 1.291 110.101 108.800 0.016 0.000 2.225 158 G HA2 -0.088 3.889 3.960 0.028 0.000 0.267 158 G HA3 -0.088 3.889 3.960 0.028 0.000 0.267 158 G C 0.841 175.743 174.900 0.004 0.000 1.024 158 G CA 0.625 45.731 45.100 0.009 0.000 0.784 158 G HN 1.084 nan 8.290 nan 0.000 0.507 159 G N -1.483 107.323 108.800 0.009 0.000 2.225 159 G HA2 0.258 4.235 3.960 0.028 0.000 0.267 159 G HA3 0.258 4.235 3.960 0.028 0.000 0.267 159 G C 1.844 176.753 174.900 0.015 0.000 1.024 159 G CA 0.965 46.070 45.100 0.008 0.000 0.784 159 G HN 2.668 nan 8.290 nan 0.000 0.507 160 G N -2.402 106.416 108.800 0.031 0.000 2.213 160 G HA2 -0.088 3.889 3.960 0.028 0.000 0.226 160 G HA3 -0.088 3.889 3.960 0.028 0.000 0.226 160 G C 1.642 176.594 174.900 0.087 0.000 0.992 160 G CA 1.399 46.533 45.100 0.058 0.000 0.632 160 G HN 2.092 nan 8.290 nan 0.000 0.511 161 T N -1.106 113.476 114.554 0.047 0.000 2.821 161 T HA 0.334 4.701 4.350 0.028 0.000 0.267 161 T C 2.507 177.289 174.700 0.137 0.000 1.046 161 T CA 2.152 64.287 62.100 0.058 0.000 1.139 161 T CB -0.366 68.486 68.868 -0.027 0.000 0.871 161 T HN 1.396 nan 8.240 nan 0.000 0.454 162 A N 1.866 124.742 122.820 0.093 0.000 1.898 162 A HA 0.415 4.752 4.320 0.028 0.000 0.216 162 A C 2.812 180.457 177.584 0.102 0.000 1.181 162 A CA 1.661 53.750 52.037 0.087 0.000 0.620 162 A CB -1.347 17.686 19.000 0.056 0.000 0.819 162 A HN 0.725 nan 8.150 nan 0.000 0.442 163 A N -1.178 121.708 122.820 0.110 0.000 1.930 163 A HA -0.010 4.327 4.320 0.028 0.000 0.217 163 A C 2.033 179.707 177.584 0.150 0.000 1.175 163 A CA 1.469 53.573 52.037 0.112 0.000 0.627 163 A CB -0.707 18.353 19.000 0.100 0.000 0.815 163 A HN 0.704 nan 8.150 nan 0.000 0.443 164 F N 1.405 121.392 119.950 0.061 0.000 2.095 164 F HA -0.180 4.364 4.527 0.029 0.000 0.298 164 F C 2.410 178.280 175.800 0.118 0.000 1.104 164 F CA 2.384 60.435 58.000 0.084 0.000 1.232 164 F CB -0.606 38.419 39.000 0.041 0.000 0.987 164 F HN 0.199 nan 8.300 nan 0.000 0.475 165 T N 0.017 114.635 114.554 0.107 0.000 2.746 165 T HA -0.122 4.245 4.350 0.028 0.000 0.267 165 T C 2.131 176.798 174.700 -0.056 0.000 1.039 165 T CA 1.371 63.481 62.100 0.017 0.000 1.142 165 T CB -1.211 67.732 68.868 0.125 0.000 0.866 165 T HN 0.496 nan 8.240 nan 0.000 0.444 166 G N -0.203 108.596 108.800 -0.002 0.000 2.442 166 G HA2 -0.249 3.728 3.960 0.028 0.000 0.219 166 G HA3 -0.249 3.728 3.960 0.028 0.000 0.219 166 G C 1.336 176.215 174.900 -0.035 0.000 1.141 166 G CA 0.711 45.807 45.100 -0.006 0.000 0.763 166 G HN 0.578 nan 8.290 nan 0.000 0.554 167 Y N 1.020 121.217 120.300 -0.172 0.000 2.145 167 Y HA -0.068 4.498 4.550 0.028 0.000 0.286 167 Y C 2.637 178.393 175.900 -0.241 0.000 1.145 167 Y CA 1.324 59.297 58.100 -0.212 0.000 1.148 167 Y CB -0.099 38.219 38.460 -0.236 0.000 0.981 167 Y HN 0.100 nan 8.280 nan 0.000 0.507 168 L N -0.215 120.807 121.223 -0.337 0.000 2.046 168 L HA -0.249 4.108 4.340 0.028 0.000 0.208 168 L C 2.569 179.293 176.870 -0.242 0.000 1.077 168 L CA 1.145 55.798 54.840 -0.311 0.000 0.747 168 L CB -0.618 41.317 42.059 -0.205 0.000 0.896 168 L HN 0.193 nan 8.230 nan 0.000 0.432 169 R N 0.287 120.681 120.500 -0.177 0.000 2.105 169 R HA -0.130 4.227 4.340 0.028 0.000 0.239 169 R C 2.533 178.736 176.300 -0.162 0.000 1.135 169 R CA 1.677 57.698 56.100 -0.132 0.000 0.967 169 R CB -0.955 29.296 30.300 -0.082 0.000 0.861 169 R HN 0.529 nan 8.270 nan 0.000 0.442 170 S N 0.552 116.118 115.700 -0.223 0.000 2.447 170 S HA -0.028 4.459 4.470 0.028 0.000 0.233 170 S C 1.806 176.246 174.600 -0.267 0.000 1.006 170 S CA 0.669 58.729 58.200 -0.234 0.000 0.957 170 S CB -0.242 62.798 63.200 -0.268 0.000 0.773 170 S HN 0.272 nan 8.310 nan 0.000 0.507 171 L N 1.048 122.072 121.223 -0.331 0.000 2.629 171 L HA 0.373 4.730 4.340 0.028 0.000 0.230 171 L C 1.705 178.474 176.870 -0.168 0.000 1.151 171 L CA 0.222 54.902 54.840 -0.266 0.000 0.924 171 L CB -0.631 41.232 42.059 -0.327 0.000 1.137 171 L HN 0.576 nan 8.230 nan 0.000 0.457 172 G N 0.329 109.041 108.800 -0.146 0.000 2.162 172 G HA2 -0.300 3.677 3.960 0.028 0.000 0.260 172 G HA3 -0.300 3.677 3.960 0.028 0.000 0.260 172 G C 0.058 174.893 174.900 -0.109 0.000 0.976 172 G CA 0.275 45.310 45.100 -0.109 0.000 0.655 172 G HN 0.432 nan 8.290 nan 0.000 0.533 173 D N 1.218 121.547 120.400 -0.118 0.000 2.393 173 D HA 0.460 5.117 4.640 0.028 0.000 0.232 173 D C 1.706 177.954 176.300 -0.086 0.000 1.192 173 D CA 0.451 54.389 54.000 -0.105 0.000 0.882 173 D CB 0.449 41.198 40.800 -0.084 0.000 1.038 173 D HN 0.280 nan 8.370 nan 0.000 0.499 174 T N 0.139 114.641 114.554 -0.087 0.000 3.122 174 T HA 0.117 4.484 4.350 0.028 0.000 0.250 174 T C 1.326 175.992 174.700 -0.057 0.000 1.067 174 T CA -0.090 61.971 62.100 -0.066 0.000 0.966 174 T CB 0.267 69.096 68.868 -0.065 0.000 1.002 174 T HN 0.147 nan 8.240 nan 0.000 0.542 175 V N 0.637 120.512 119.914 -0.065 0.000 2.743 175 V HA 0.175 4.312 4.120 0.028 0.000 0.237 175 V C 1.344 177.418 176.094 -0.032 0.000 1.113 175 V CA 0.325 62.586 62.300 -0.065 0.000 1.141 175 V CB -0.026 31.733 31.823 -0.106 0.000 0.873 175 V HN 0.433 nan 8.190 nan 0.000 0.486 176 S N 2.187 117.882 115.700 -0.008 0.000 2.584 176 S HA 0.495 4.982 4.470 0.028 0.000 0.270 176 S C -0.046 174.658 174.600 0.174 0.000 1.346 176 S CA -0.305 57.933 58.200 0.064 0.000 1.018 176 S CB 0.322 63.631 63.200 0.182 0.000 0.899 176 S HN 0.669 nan 8.310 nan 0.000 0.542 177 R N 0.132 120.804 120.500 0.288 0.000 2.566 177 R HA 0.678 5.035 4.340 0.028 0.000 0.271 177 R C -2.116 174.408 176.300 0.373 0.000 1.071 177 R CA -0.933 55.331 56.100 0.273 0.000 0.915 177 R CB 0.717 31.096 30.300 0.131 0.000 1.228 177 R HN 0.429 nan 8.270 nan 0.000 0.449 178 L N 1.659 123.055 121.223 0.287 0.000 2.341 178 L HA 0.480 4.837 4.340 0.028 0.000 0.278 178 L C -0.852 176.032 176.870 0.023 0.000 1.005 178 L CA 0.167 55.054 54.840 0.079 0.000 0.818 178 L CB 2.073 44.044 42.059 -0.148 0.000 1.259 178 L HN 0.876 nan 8.230 nan 0.000 0.418 179 D N 2.616 122.994 120.400 -0.036 0.000 2.480 179 D HA 0.476 5.133 4.640 0.028 0.000 0.243 179 D C -0.377 175.891 176.300 -0.054 0.000 1.120 179 D CA 0.409 54.395 54.000 -0.022 0.000 0.835 179 D CB 0.941 41.742 40.800 0.001 0.000 1.204 179 D HN 0.575 nan 8.370 nan 0.000 0.513 180 A N 0.589 123.344 122.820 -0.109 0.000 2.566 180 A HA 0.609 4.946 4.320 0.028 0.000 0.292 180 A C -0.763 176.712 177.584 -0.181 0.000 1.112 180 A CA -0.834 51.141 52.037 -0.104 0.000 0.707 180 A CB 1.407 20.367 19.000 -0.066 0.000 1.302 180 A HN 0.061 nan 8.150 nan 0.000 0.409 181 E N 0.555 120.679 120.200 -0.128 0.000 2.700 181 E HA 0.490 4.857 4.350 0.028 0.000 0.253 181 E C -0.850 175.700 176.600 -0.085 0.000 1.175 181 E CA -0.827 55.491 56.400 -0.136 0.000 1.010 181 E CB 0.425 30.081 29.700 -0.074 0.000 1.284 181 E HN 0.500 nan 8.360 nan 0.000 0.557 182 E N 1.070 121.250 120.200 -0.032 0.000 2.373 182 E HA 0.056 4.423 4.350 0.028 0.000 0.267 182 E C -1.614 174.988 176.600 0.004 0.000 1.032 182 E CA -1.697 54.706 56.400 0.005 0.000 0.889 182 E CB 0.942 30.663 29.700 0.035 0.000 0.984 182 E HN 0.412 nan 8.360 nan 0.000 0.425 183 P HA 0.055 nan 4.420 nan 0.000 0.255 183 P C 0.417 177.737 177.300 0.032 0.000 1.248 183 P CA 0.394 63.512 63.100 0.030 0.000 0.807 183 P CB 0.551 32.275 31.700 0.040 0.000 1.150 184 E N 0.843 121.054 120.200 0.018 0.000 2.204 184 E HA -0.137 4.230 4.350 0.028 0.000 0.195 184 E C 1.865 178.477 176.600 0.020 0.000 0.990 184 E CA 0.987 57.403 56.400 0.027 0.000 0.821 184 E CB -1.134 28.574 29.700 0.012 0.000 0.750 184 E HN 0.304 nan 8.360 nan 0.000 0.477 185 L N -0.528 120.681 121.223 -0.024 0.000 2.353 185 L HA -0.024 4.333 4.340 0.028 0.000 0.220 185 L C 1.128 178.010 176.870 0.020 0.000 1.133 185 L CA 1.513 56.324 54.840 -0.049 0.000 0.798 185 L CB -0.373 41.568 42.059 -0.196 0.000 0.922 185 L HN -0.019 nan 8.230 nan 0.000 0.445 186 N N 0.758 119.488 118.700 0.049 0.000 2.398 186 N HA 0.032 4.789 4.740 0.028 0.000 0.188 186 N C 1.151 176.725 175.510 0.106 0.000 1.122 186 N CA 0.418 53.515 53.050 0.077 0.000 0.866 186 N CB 0.129 38.652 38.487 0.059 0.000 0.970 186 N HN 0.570 nan 8.380 nan 0.000 0.462 187 R N 0.326 120.909 120.500 0.138 0.000 2.437 187 R HA 0.145 4.502 4.340 0.028 0.000 0.257 187 R C -0.489 175.982 176.300 0.284 0.000 0.927 187 R CA -0.273 55.976 56.100 0.248 0.000 1.078 187 R CB 0.690 31.144 30.300 0.257 0.000 1.161 187 R HN 0.117 nan 8.270 nan 0.000 0.529 188 D N 2.941 123.439 120.400 0.163 0.000 2.414 188 D HA 0.064 4.721 4.640 0.028 0.000 0.242 188 D C -2.207 174.118 176.300 0.041 0.000 1.129 188 D CA -1.038 53.020 54.000 0.095 0.000 0.885 188 D CB 0.867 41.689 40.800 0.037 0.000 1.198 188 D HN -0.081 nan 8.370 nan 0.000 0.437 189 P HA 0.141 nan 4.420 nan 0.000 0.270 189 P C -2.510 174.562 177.300 -0.380 0.000 1.223 189 P CA -1.073 61.863 63.100 -0.273 0.000 0.785 189 P CB -0.405 31.223 31.700 -0.120 0.000 0.923 190 P HA 0.005 nan 4.420 nan 0.000 0.261 190 P C 1.087 178.245 177.300 -0.236 0.000 1.173 190 P CA 1.682 64.552 63.100 -0.383 0.000 0.760 190 P CB -0.149 31.329 31.700 -0.371 0.000 0.783 191 G N 2.131 110.810 108.800 -0.202 0.000 2.268 191 G HA2 -0.239 3.738 3.960 0.028 0.000 0.240 191 G HA3 -0.239 3.738 3.960 0.028 0.000 0.240 191 G C 0.283 175.110 174.900 -0.123 0.000 1.010 191 G CA 0.037 45.042 45.100 -0.158 0.000 0.618 191 G HN 0.642 nan 8.290 nan 0.000 0.516 192 D N 1.238 121.571 120.400 -0.112 0.000 2.425 192 D HA 0.230 4.887 4.640 0.028 0.000 0.247 192 D C 1.376 177.637 176.300 -0.064 0.000 1.147 192 D CA 0.160 54.116 54.000 -0.074 0.000 0.879 192 D CB 0.502 41.269 40.800 -0.057 0.000 1.179 192 D HN 0.547 nan 8.370 nan 0.000 0.456 193 E N 2.481 122.652 120.200 -0.048 0.000 2.435 193 E HA -0.021 4.346 4.350 0.028 0.000 0.195 193 E C 0.340 176.933 176.600 -0.012 0.000 1.029 193 E CA 0.082 56.458 56.400 -0.040 0.000 0.865 193 E CB 0.389 30.067 29.700 -0.037 0.000 0.833 193 E HN 0.275 nan 8.360 nan 0.000 0.510 194 R N 1.892 122.390 120.500 -0.003 0.000 2.623 194 R HA -0.041 4.316 4.340 0.028 0.000 0.271 194 R C -0.131 176.194 176.300 0.041 0.000 1.043 194 R CA 0.332 56.443 56.100 0.019 0.000 1.083 194 R CB 0.206 30.514 30.300 0.012 0.000 0.974 194 R HN 0.060 nan 8.270 nan 0.000 0.436 195 D N 0.260 120.709 120.400 0.082 0.000 2.772 195 D HA -0.152 4.505 4.640 0.028 0.000 0.233 195 D C -0.276 176.150 176.300 0.210 0.000 1.143 195 D CA 1.753 55.848 54.000 0.158 0.000 0.700 195 D CB -1.121 39.720 40.800 0.068 0.000 1.076 195 D HN 0.732 nan 8.370 nan 0.000 0.430 196 T N -3.866 110.742 114.554 0.090 0.000 2.932 196 T HA 0.712 5.079 4.350 0.028 0.000 0.289 196 T C 0.164 174.621 174.700 -0.407 0.000 1.039 196 T CA -0.440 61.592 62.100 -0.114 0.000 1.024 196 T CB 3.377 72.195 68.868 -0.083 0.000 1.090 196 T HN 0.032 nan 8.240 nan 0.000 0.496 197 T N -0.085 114.117 114.554 -0.585 0.000 2.626 197 T HA 0.812 5.179 4.350 0.028 0.000 0.279 197 T C -0.925 173.652 174.700 -0.206 0.000 0.983 197 T CA -0.172 61.599 62.100 -0.548 0.000 1.059 197 T CB 1.382 69.641 68.868 -1.015 0.000 1.396 197 T HN 1.234 nan 8.240 nan 0.000 0.519 198 T N -0.546 113.929 114.554 -0.133 0.000 2.906 198 T HA 0.587 4.954 4.350 0.028 0.000 0.295 198 T C -2.354 172.329 174.700 -0.028 0.000 1.061 198 T CA -1.660 60.442 62.100 0.002 0.000 1.000 198 T CB 1.454 70.318 68.868 -0.007 0.000 1.103 198 T HN 0.269 nan 8.240 nan 0.000 0.486 199 P HA -0.144 nan 4.420 nan 0.000 0.216 199 P C 1.227 178.525 177.300 -0.002 0.000 1.150 199 P CA 1.328 64.413 63.100 -0.025 0.000 0.843 199 P CB -0.129 31.545 31.700 -0.042 0.000 0.787 200 H N -0.647 118.245 119.070 -0.296 0.000 2.293 200 H HA -0.108 4.464 4.556 0.028 0.000 0.300 200 H C 1.881 176.981 175.328 -0.380 0.000 1.082 200 H CA 1.237 56.845 56.048 -0.733 0.000 1.308 200 H CB -0.162 29.165 29.762 -0.726 0.000 1.375 200 H HN 0.000 nan 8.280 nan 0.000 0.495 201 A N 0.700 123.413 122.820 -0.178 0.000 1.877 201 A HA -0.151 4.186 4.320 0.028 0.000 0.216 201 A C 2.318 179.871 177.584 -0.051 0.000 1.186 201 A CA 1.537 53.469 52.037 -0.175 0.000 0.620 201 A CB -0.595 18.312 19.000 -0.155 0.000 0.822 201 A HN 0.499 nan 8.150 nan 0.000 0.443 202 I N -0.355 120.210 120.570 -0.009 0.000 2.439 202 I HA -0.054 4.133 4.170 0.028 0.000 0.251 202 I C 2.516 178.691 176.117 0.096 0.000 1.139 202 I CA 1.009 62.354 61.300 0.076 0.000 1.438 202 I CB -0.371 37.688 38.000 0.099 0.000 1.085 202 I HN 0.275 nan 8.210 nan 0.000 0.427 203 A N 0.211 123.095 122.820 0.107 0.000 1.902 203 A HA -0.135 4.202 4.320 0.028 0.000 0.217 203 A C 2.265 179.938 177.584 0.148 0.000 1.181 203 A CA 1.670 53.808 52.037 0.168 0.000 0.623 203 A CB -0.888 18.320 19.000 0.347 0.000 0.818 203 A HN 0.468 nan 8.150 nan 0.000 0.443 204 L N -0.705 120.592 121.223 0.122 0.000 2.109 204 L HA -0.119 4.238 4.340 0.028 0.000 0.207 204 L C 2.492 179.388 176.870 0.043 0.000 1.086 204 L CA 0.741 55.633 54.840 0.088 0.000 0.760 204 L CB -0.562 41.523 42.059 0.043 0.000 0.910 204 L HN 0.231 nan 8.230 nan 0.000 0.437 205 V N 0.054 119.990 119.914 0.037 0.000 2.261 205 V HA -0.293 3.844 4.120 0.028 0.000 0.246 205 V C 2.394 178.526 176.094 0.064 0.000 1.047 205 V CA 1.729 64.049 62.300 0.034 0.000 1.015 205 V CB -0.371 31.489 31.823 0.062 0.000 0.642 205 V HN 0.302 nan 8.190 nan 0.000 0.446 206 L N -0.085 121.191 121.223 0.088 0.000 2.083 206 L HA -0.202 4.155 4.340 0.028 0.000 0.209 206 L C 2.499 179.406 176.870 0.062 0.000 1.083 206 L CA 2.207 57.100 54.840 0.089 0.000 0.752 206 L CB -0.801 41.312 42.059 0.090 0.000 0.899 206 L HN 0.429 nan 8.230 nan 0.000 0.433 207 Q N -0.979 118.851 119.800 0.050 0.000 2.061 207 Q HA -0.294 4.063 4.340 0.028 0.000 0.204 207 Q C 2.210 178.227 176.000 0.028 0.000 0.984 207 Q CA 2.275 58.094 55.803 0.027 0.000 0.846 207 Q CB -0.134 28.627 28.738 0.038 0.000 0.902 207 Q HN 0.661 nan 8.270 nan 0.000 0.421 208 Q N -0.126 119.692 119.800 0.029 0.000 2.084 208 Q HA -0.135 4.222 4.340 0.028 0.000 0.202 208 Q C 2.230 178.256 176.000 0.043 0.000 0.978 208 Q CA 1.375 57.191 55.803 0.021 0.000 0.844 208 Q CB -0.028 28.704 28.738 -0.009 0.000 0.898 208 Q HN 0.435 nan 8.270 nan 0.000 0.426 209 L N -0.488 120.775 121.223 0.066 0.000 2.056 209 L HA -0.156 4.201 4.340 0.028 0.000 0.207 209 L C 2.158 179.089 176.870 0.102 0.000 1.078 209 L CA 0.902 55.803 54.840 0.101 0.000 0.749 209 L CB -0.233 41.905 42.059 0.131 0.000 0.901 209 L HN 0.110 nan 8.230 nan 0.000 0.433 210 V N -1.030 118.941 119.914 0.096 0.000 2.672 210 V HA -0.043 4.094 4.120 0.028 0.000 0.242 210 V C 1.935 178.103 176.094 0.125 0.000 1.059 210 V CA 0.805 63.179 62.300 0.124 0.000 1.081 210 V CB 0.352 32.258 31.823 0.137 0.000 0.752 210 V HN 0.269 nan 8.190 nan 0.000 0.472 211 L N -0.543 120.724 121.223 0.073 0.000 2.425 211 L HA 0.393 4.750 4.340 0.028 0.000 0.215 211 L C 1.623 178.522 176.870 0.047 0.000 1.065 211 L CA 0.773 55.649 54.840 0.059 0.000 0.842 211 L CB -0.383 41.668 42.059 -0.013 0.000 1.033 211 L HN 0.422 nan 8.230 nan 0.000 0.474 212 G N -0.772 108.051 108.800 0.039 0.000 2.574 212 G HA2 0.098 4.075 3.960 0.028 0.000 0.248 212 G HA3 0.098 4.075 3.960 0.028 0.000 0.248 212 G C 0.156 175.079 174.900 0.039 0.000 1.422 212 G CA -0.364 44.755 45.100 0.030 0.000 1.051 212 G HN 0.056 nan 8.290 nan 0.000 0.560 213 N N -0.007 118.711 118.700 0.031 0.000 2.282 213 N HA 0.185 4.942 4.740 0.028 0.000 0.240 213 N C 1.614 177.150 175.510 0.044 0.000 1.182 213 N CA 0.321 53.393 53.050 0.038 0.000 0.874 213 N CB 1.080 39.584 38.487 0.029 0.000 1.126 213 N HN 0.433 nan 8.380 nan 0.000 0.516 214 A N 0.371 123.215 122.820 0.041 0.000 1.940 214 A HA -0.027 4.310 4.320 0.028 0.000 0.219 214 A C 0.949 178.599 177.584 0.110 0.000 1.176 214 A CA 1.059 53.120 52.037 0.040 0.000 0.631 214 A CB -0.094 18.921 19.000 0.024 0.000 0.814 214 A HN 0.242 nan 8.150 nan 0.000 0.446 215 L N -0.601 120.695 121.223 0.122 0.000 2.330 215 L HA 0.416 4.773 4.340 0.028 0.000 0.271 215 L C -2.511 174.421 176.870 0.103 0.000 1.013 215 L CA -2.586 52.343 54.840 0.149 0.000 0.816 215 L CB 1.721 43.865 42.059 0.142 0.000 1.287 215 L HN -0.055 nan 8.230 nan 0.000 0.435 216 P HA 0.125 nan 4.420 nan 0.000 0.269 216 P C -2.227 175.098 177.300 0.041 0.000 1.215 216 P CA -1.224 61.910 63.100 0.057 0.000 0.780 216 P CB 0.064 31.791 31.700 0.044 0.000 0.898 217 P HA -0.240 nan 4.420 nan 0.000 0.216 217 P C 1.018 178.316 177.300 -0.003 0.000 1.154 217 P CA 1.737 64.845 63.100 0.012 0.000 0.865 217 P CB -0.218 31.485 31.700 0.004 0.000 0.789 218 D N 0.126 120.522 120.400 -0.007 0.000 2.097 218 D HA -0.194 4.463 4.640 0.028 0.000 0.195 218 D C 1.537 177.818 176.300 -0.032 0.000 0.989 218 D CA 1.646 55.630 54.000 -0.026 0.000 0.827 218 D CB -1.061 39.725 40.800 -0.023 0.000 0.966 218 D HN 0.168 nan 8.370 nan 0.000 0.456 219 K N -0.141 120.260 120.400 0.001 0.000 2.097 219 K HA -0.031 4.306 4.320 0.028 0.000 0.205 219 K C 2.418 179.030 176.600 0.021 0.000 1.050 219 K CA 0.778 57.076 56.287 0.018 0.000 0.938 219 K CB -0.063 32.475 32.500 0.064 0.000 0.718 219 K HN 0.057 nan 8.250 nan 0.000 0.442 220 R N 0.991 121.511 120.500 0.033 0.000 2.091 220 R HA -0.158 4.198 4.340 0.028 0.000 0.238 220 R C 2.170 178.472 176.300 0.002 0.000 1.136 220 R CA 1.562 57.688 56.100 0.043 0.000 0.959 220 R CB -0.226 30.105 30.300 0.051 0.000 0.856 220 R HN 0.207 nan 8.270 nan 0.000 0.437 221 A N 0.855 123.649 122.820 -0.043 0.000 1.930 221 A HA -0.101 4.236 4.320 0.028 0.000 0.217 221 A C 2.177 179.650 177.584 -0.185 0.000 1.175 221 A CA 1.008 52.989 52.037 -0.093 0.000 0.627 221 A CB -0.413 18.527 19.000 -0.101 0.000 0.815 221 A HN 0.334 nan 8.150 nan 0.000 0.443 222 L N -1.108 119.966 121.223 -0.248 0.000 2.017 222 L HA -0.182 4.175 4.340 0.028 0.000 0.208 222 L C 2.550 179.124 176.870 -0.494 0.000 1.073 222 L CA 1.329 55.836 54.840 -0.556 0.000 0.745 222 L CB -0.502 41.229 42.059 -0.547 0.000 0.894 222 L HN 0.483 nan 8.230 nan 0.000 0.432 223 L N -0.698 120.480 121.223 -0.075 0.000 2.012 223 L HA -0.205 4.152 4.340 0.028 0.000 0.210 223 L C 2.449 179.394 176.870 0.124 0.000 1.073 223 L CA 2.170 57.112 54.840 0.170 0.000 0.748 223 L CB -0.814 41.353 42.059 0.180 0.000 0.891 223 L HN 0.174 nan 8.230 nan 0.000 0.431 224 T N -0.475 114.109 114.554 0.049 0.000 2.708 224 T HA -0.164 4.203 4.350 0.028 0.000 0.266 224 T C 1.496 176.210 174.700 0.023 0.000 1.037 224 T CA 1.569 63.711 62.100 0.070 0.000 1.146 224 T CB -0.398 68.504 68.868 0.056 0.000 0.865 224 T HN 0.388 nan 8.240 nan 0.000 0.435 225 D N 0.033 120.379 120.400 -0.090 0.000 2.117 225 D HA -0.075 4.582 4.640 0.028 0.000 0.197 225 D C 1.898 178.182 176.300 -0.026 0.000 0.987 225 D CA 0.701 54.625 54.000 -0.126 0.000 0.829 225 D CB -0.234 40.408 40.800 -0.263 0.000 0.961 225 D HN 0.436 nan 8.370 nan 0.000 0.460 226 W N 0.819 122.119 121.300 -0.000 0.000 2.358 226 W HA -0.027 4.649 4.660 0.027 0.000 0.303 226 W C 2.353 178.864 176.519 -0.014 0.000 1.208 226 W CA 0.561 57.901 57.345 -0.009 0.000 1.274 226 W CB -0.934 28.520 29.460 -0.010 0.000 1.138 226 W HN 0.093 nan 8.180 nan 0.000 0.515 227 M N -0.184 119.552 119.600 0.228 0.000 2.175 227 M HA -0.120 4.377 4.480 0.028 0.000 0.264 227 M C 2.329 178.690 176.300 0.102 0.000 1.063 227 M CA 1.819 57.203 55.300 0.140 0.000 1.119 227 M CB -0.762 31.921 32.600 0.139 0.000 1.377 227 M HN -0.102 nan 8.290 nan 0.000 0.415 228 A N 0.613 123.487 122.820 0.091 0.000 1.978 228 A HA -0.137 4.200 4.320 0.028 0.000 0.220 228 A C 1.980 179.589 177.584 0.042 0.000 1.170 228 A CA 1.466 53.537 52.037 0.057 0.000 0.636 228 A CB -0.501 18.505 19.000 0.010 0.000 0.810 228 A HN 0.478 nan 8.150 nan 0.000 0.448 229 R N -0.324 120.208 120.500 0.053 0.000 2.426 229 R HA 0.086 4.443 4.340 0.028 0.000 0.263 229 R C 0.019 176.316 176.300 -0.004 0.000 0.961 229 R CA -0.261 55.861 56.100 0.038 0.000 1.086 229 R CB -0.248 30.096 30.300 0.074 0.000 1.186 229 R HN 0.503 nan 8.270 nan 0.000 0.537 230 N N 1.232 119.926 118.700 -0.009 0.000 2.407 230 N HA -0.086 4.671 4.740 0.028 0.000 0.250 230 N C 1.010 176.446 175.510 -0.122 0.000 1.236 230 N CA 0.687 53.692 53.050 -0.075 0.000 0.879 230 N CB 1.089 39.555 38.487 -0.035 0.000 1.088 230 N HN 0.096 nan 8.380 nan 0.000 0.450 231 T N -1.972 112.436 114.554 -0.244 0.000 3.040 231 T HA 0.014 4.381 4.350 0.028 0.000 0.250 231 T C 1.223 175.839 174.700 -0.140 0.000 1.058 231 T CA 0.682 62.646 62.100 -0.227 0.000 0.988 231 T CB -0.479 68.138 68.868 -0.419 0.000 0.993 231 T HN 0.558 nan 8.240 nan 0.000 0.519 232 T N -2.218 112.264 114.554 -0.120 0.000 3.069 232 T HA 0.387 4.754 4.350 0.028 0.000 0.252 232 T C 1.699 176.381 174.700 -0.029 0.000 1.053 232 T CA 0.338 62.402 62.100 -0.061 0.000 0.964 232 T CB 0.051 68.887 68.868 -0.053 0.000 1.005 232 T HN 0.360 nan 8.240 nan 0.000 0.532 233 G N 0.139 108.924 108.800 -0.026 0.000 3.324 233 G HA2 0.513 4.490 3.960 0.028 0.000 0.251 233 G HA3 0.513 4.490 3.960 0.028 0.000 0.251 233 G C 1.375 176.279 174.900 0.006 0.000 1.072 233 G CA 0.241 45.337 45.100 -0.006 0.000 0.787 233 G HN 0.543 nan 8.290 nan 0.000 0.537 234 A N 1.145 123.968 122.820 0.006 0.000 2.019 234 A HA 0.040 4.377 4.320 0.028 0.000 0.219 234 A C 1.969 179.565 177.584 0.021 0.000 1.164 234 A CA 1.089 53.136 52.037 0.017 0.000 0.644 234 A CB -0.110 18.899 19.000 0.016 0.000 0.805 234 A HN 0.323 nan 8.150 nan 0.000 0.449 235 K N -0.999 119.409 120.400 0.013 0.000 2.397 235 K HA 0.214 4.551 4.320 0.028 0.000 0.202 235 K C 0.870 177.472 176.600 0.003 0.000 1.022 235 K CA -0.142 56.151 56.287 0.011 0.000 1.141 235 K CB 0.554 33.059 32.500 0.009 0.000 0.857 235 K HN 0.384 nan 8.250 nan 0.000 0.514 236 R N 0.117 120.622 120.500 0.008 0.000 2.495 236 R HA 0.361 4.718 4.340 0.028 0.000 0.109 236 R C 1.710 178.027 176.300 0.029 0.000 1.362 236 R CA -0.658 55.443 56.100 0.002 0.000 1.165 236 R CB -0.270 30.026 30.300 -0.008 0.000 1.003 236 R HN -0.112 nan 8.270 nan 0.000 0.412 237 I N 1.626 122.220 120.570 0.041 0.000 2.208 237 I HA -0.274 3.912 4.170 0.028 0.000 0.245 237 I C 2.634 178.848 176.117 0.162 0.000 1.097 237 I CA 1.244 62.605 61.300 0.102 0.000 1.363 237 I CB -0.229 37.809 38.000 0.062 0.000 1.051 237 I HN 0.317 nan 8.210 nan 0.000 0.413 238 R N 1.808 122.364 120.500 0.094 0.000 2.119 238 R HA -0.198 4.159 4.340 0.028 0.000 0.246 238 R C 2.091 178.462 176.300 0.117 0.000 1.146 238 R CA 2.038 58.201 56.100 0.105 0.000 0.962 238 R CB -0.717 29.622 30.300 0.065 0.000 0.863 238 R HN 0.379 nan 8.270 nan 0.000 0.442 239 A N -1.011 121.855 122.820 0.076 0.000 2.121 239 A HA 0.082 4.419 4.320 0.028 0.000 0.218 239 A C 2.076 179.674 177.584 0.024 0.000 1.154 239 A CA 1.264 53.329 52.037 0.045 0.000 0.679 239 A CB -0.685 18.329 19.000 0.023 0.000 0.795 239 A HN 0.530 nan 8.150 nan 0.000 0.458 240 G N -2.030 106.796 108.800 0.043 0.000 2.838 240 G HA2 0.355 4.332 3.960 0.028 0.000 0.210 240 G HA3 0.355 4.332 3.960 0.028 0.000 0.210 240 G C 0.090 174.810 174.900 -0.300 0.000 1.153 240 G CA -0.134 44.906 45.100 -0.099 0.000 0.778 240 G HN 0.281 nan 8.290 nan 0.000 0.539 241 F N 0.923 120.773 119.950 -0.168 0.000 2.443 241 F HA 0.479 5.021 4.527 0.025 0.000 0.335 241 F C -1.991 173.717 175.800 -0.154 0.000 1.104 241 F CA -2.596 55.234 58.000 -0.284 0.000 1.013 241 F CB 1.952 40.794 39.000 -0.264 0.000 1.136 241 F HN -0.183 nan 8.300 nan 0.000 0.470 242 P HA 0.065 nan 4.420 nan 0.000 0.269 242 P C 0.095 177.544 177.300 0.248 0.000 1.217 242 P CA 0.067 63.232 63.100 0.108 0.000 0.783 242 P CB 0.687 32.487 31.700 0.167 0.000 0.898 243 A N 2.355 125.288 122.820 0.187 0.000 2.024 243 A HA -0.199 4.138 4.320 0.028 0.000 0.220 243 A C 1.483 179.194 177.584 0.211 0.000 1.164 243 A CA 1.972 54.113 52.037 0.173 0.000 0.643 243 A CB -1.167 17.901 19.000 0.112 0.000 0.806 243 A HN 0.674 nan 8.150 nan 0.000 0.451 244 D N -2.442 118.113 120.400 0.258 0.000 2.349 244 D HA -0.021 4.636 4.640 0.028 0.000 0.224 244 D C -0.137 176.304 176.300 0.235 0.000 1.029 244 D CA -0.150 53.973 54.000 0.205 0.000 0.879 244 D CB -0.382 40.506 40.800 0.147 0.000 0.906 244 D HN 0.497 nan 8.370 nan 0.000 0.528 245 W N 1.864 123.245 121.300 0.135 0.000 2.351 245 W HA 0.354 5.031 4.660 0.028 0.000 0.311 245 W C 0.844 177.441 176.519 0.131 0.000 1.168 245 W CA -1.023 56.421 57.345 0.165 0.000 1.200 245 W CB 0.925 30.527 29.460 0.238 0.000 1.221 245 W HN -0.325 nan 8.180 nan 0.000 0.519 246 K N 2.575 123.166 120.400 0.318 0.000 2.298 246 K HA 0.440 4.777 4.320 0.028 0.000 0.280 246 K C -1.077 175.712 176.600 0.314 0.000 1.032 246 K CA -0.129 56.309 56.287 0.251 0.000 0.958 246 K CB 0.619 33.211 32.500 0.154 0.000 0.978 246 K HN 0.364 nan 8.250 nan 0.000 0.472 247 V N 6.499 126.538 119.914 0.208 0.000 2.638 247 V HA 0.426 4.562 4.120 0.028 0.000 0.306 247 V C -0.287 175.897 176.094 0.149 0.000 1.052 247 V CA -0.902 61.486 62.300 0.145 0.000 0.885 247 V CB 1.466 33.318 31.823 0.047 0.000 0.999 247 V HN 0.781 nan 8.190 nan 0.000 0.424 248 I N 2.086 122.762 120.570 0.176 0.000 2.689 248 I HA 0.969 5.156 4.170 0.028 0.000 0.299 248 I C -1.363 174.811 176.117 0.095 0.000 1.059 248 I CA -0.282 61.107 61.300 0.149 0.000 1.055 248 I CB 2.452 40.588 38.000 0.226 0.000 1.243 248 I HN 0.762 nan 8.210 nan 0.000 0.425 249 D N 3.744 124.186 120.400 0.070 0.000 2.671 249 D HA 0.408 5.065 4.640 0.028 0.000 0.273 249 D C -1.755 174.567 176.300 0.038 0.000 1.264 249 D CA -0.710 53.317 54.000 0.046 0.000 0.788 249 D CB 2.372 43.188 40.800 0.025 0.000 1.324 249 D HN 0.603 nan 8.370 nan 0.000 0.424 250 K N 0.416 120.835 120.400 0.032 0.000 2.507 250 K HA 0.461 4.798 4.320 0.028 0.000 0.251 250 K C -0.803 175.807 176.600 0.017 0.000 0.943 250 K CA -0.298 55.998 56.287 0.015 0.000 0.794 250 K CB 1.613 34.124 32.500 0.019 0.000 1.188 250 K HN 0.600 nan 8.250 nan 0.000 0.428 251 T N -0.075 114.481 114.554 0.003 0.000 2.881 251 T HA 0.829 5.196 4.350 0.028 0.000 0.278 251 T C 0.305 175.022 174.700 0.027 0.000 0.982 251 T CA -0.691 61.415 62.100 0.011 0.000 0.989 251 T CB 1.565 70.432 68.868 -0.001 0.000 1.058 251 T HN 0.592 nan 8.240 nan 0.000 0.529 252 G N -0.127 108.697 108.800 0.041 0.000 2.719 252 G HA2 0.600 4.577 3.960 0.028 0.000 0.298 252 G HA3 0.600 4.577 3.960 0.028 0.000 0.298 252 G C -1.248 173.682 174.900 0.051 0.000 1.411 252 G CA -0.767 44.373 45.100 0.067 0.000 0.991 252 G HN 0.864 nan 8.290 nan 0.000 0.509 253 T N -0.279 114.305 114.554 0.051 0.000 2.933 253 T HA 0.854 5.221 4.350 0.028 0.000 0.305 253 T C 0.084 174.805 174.700 0.035 0.000 1.092 253 T CA -0.028 62.092 62.100 0.034 0.000 1.008 253 T CB 2.057 70.936 68.868 0.018 0.000 1.102 253 T HN 1.329 nan 8.240 nan 0.000 0.469 254 G N 0.851 109.662 108.800 0.019 0.000 2.619 254 G HA2 0.572 4.549 3.960 0.028 0.000 0.305 254 G HA3 0.572 4.549 3.960 0.028 0.000 0.305 254 G C -1.687 173.170 174.900 -0.071 0.000 1.330 254 G CA -0.764 44.335 45.100 -0.003 0.000 0.789 254 G HN 0.578 nan 8.290 nan 0.000 0.487 255 D N -0.906 119.398 120.400 -0.160 0.000 2.371 255 D HA 0.234 4.891 4.640 0.028 0.000 0.242 255 D C -0.011 176.193 176.300 -0.160 0.000 1.218 255 D CA 0.687 54.426 54.000 -0.434 0.000 0.945 255 D CB 0.363 40.579 40.800 -0.974 0.000 1.137 255 D HN 0.485 nan 8.370 nan 0.000 0.464 256 Y N -0.611 119.547 120.300 -0.237 0.000 3.825 256 Y HA -0.210 4.357 4.550 0.029 0.000 0.221 256 Y C 1.336 177.215 175.900 -0.034 0.000 1.195 256 Y CA 0.583 58.636 58.100 -0.079 0.000 1.699 256 Y CB -1.937 36.503 38.460 -0.033 0.000 1.531 256 Y HN 0.764 nan 8.280 nan 0.000 0.640 257 G N -0.025 108.794 108.800 0.031 0.000 2.176 257 G HA2 -0.366 3.611 3.960 0.028 0.000 0.252 257 G HA3 -0.366 3.611 3.960 0.028 0.000 0.252 257 G C 0.213 175.150 174.900 0.062 0.000 1.024 257 G CA 0.029 45.156 45.100 0.045 0.000 0.755 257 G HN 0.539 nan 8.290 nan 0.000 0.507 258 R N 0.141 120.681 120.500 0.065 0.000 2.401 258 R HA 0.541 4.898 4.340 0.028 0.000 0.299 258 R C 0.396 176.723 176.300 0.045 0.000 1.064 258 R CA 0.846 56.994 56.100 0.080 0.000 1.000 258 R CB 0.891 31.252 30.300 0.101 0.000 0.973 258 R HN 0.748 nan 8.270 nan 0.000 0.438 259 A N 4.117 126.956 122.820 0.032 0.000 2.414 259 A HA 0.452 4.789 4.320 0.028 0.000 0.286 259 A C -1.227 176.344 177.584 -0.020 0.000 1.073 259 A CA -1.006 51.031 52.037 0.000 0.000 0.727 259 A CB 1.062 20.045 19.000 -0.028 0.000 1.215 259 A HN 0.667 nan 8.150 nan 0.000 0.430 260 N N 1.009 119.704 118.700 -0.008 0.000 2.380 260 N HA 0.737 5.494 4.740 0.028 0.000 0.290 260 N C -1.837 173.663 175.510 -0.016 0.000 1.236 260 N CA -0.397 52.636 53.050 -0.028 0.000 0.780 260 N CB 2.166 40.660 38.487 0.011 0.000 1.438 260 N HN 0.646 nan 8.380 nan 0.000 0.491 261 D N 0.377 120.762 120.400 -0.026 0.000 2.977 261 D HA 0.419 5.076 4.640 0.028 0.000 0.220 261 D C -1.158 175.143 176.300 0.001 0.000 1.267 261 D CA -0.475 53.522 54.000 -0.005 0.000 0.884 261 D CB 1.334 42.128 40.800 -0.011 0.000 1.667 261 D HN 0.488 nan 8.370 nan 0.000 0.536 262 I N 0.089 120.674 120.570 0.026 0.000 2.433 262 I HA 0.973 5.160 4.170 0.028 0.000 0.292 262 I C -0.783 175.351 176.117 0.029 0.000 1.001 262 I CA -0.829 60.492 61.300 0.036 0.000 1.119 262 I CB 1.929 39.972 38.000 0.072 0.000 1.289 262 I HN 0.373 nan 8.210 nan 0.000 0.438 263 A N 5.166 127.992 122.820 0.009 0.000 2.515 263 A HA 0.864 5.201 4.320 0.028 0.000 0.296 263 A C -1.140 176.417 177.584 -0.046 0.000 1.094 263 A CA -0.686 51.344 52.037 -0.012 0.000 0.718 263 A CB 2.079 21.048 19.000 -0.051 0.000 1.307 263 A HN 0.569 nan 8.150 nan 0.000 0.408 264 V N 1.264 121.141 119.914 -0.062 0.000 2.459 264 V HA 0.643 4.780 4.120 0.028 0.000 0.295 264 V C -0.008 175.942 176.094 -0.241 0.000 1.029 264 V CA -0.467 61.690 62.300 -0.238 0.000 0.874 264 V CB 1.222 32.824 31.823 -0.370 0.000 0.985 264 V HN 1.218 nan 8.190 nan 0.000 0.438 265 V N 0.738 120.456 119.914 -0.327 0.000 2.864 265 V HA 0.716 4.853 4.120 0.028 0.000 0.314 265 V C -1.271 174.777 176.094 -0.077 0.000 1.073 265 V CA -0.663 61.581 62.300 -0.094 0.000 0.956 265 V CB 2.488 34.116 31.823 -0.326 0.000 1.023 265 V HN 0.849 nan 8.190 nan 0.000 0.435 266 W N 2.286 123.665 121.300 0.131 0.000 2.739 266 W HA 0.561 5.236 4.660 0.025 0.000 0.331 266 W C 0.491 176.880 176.519 -0.216 0.000 1.049 266 W CA -0.257 57.092 57.345 0.007 0.000 1.234 266 W CB 2.477 31.904 29.460 -0.055 0.000 1.404 266 W HN 1.011 nan 8.180 nan 0.000 0.477 267 S N 2.349 117.803 115.700 -0.411 0.000 2.587 267 S HA 0.135 4.622 4.470 0.028 0.000 0.260 267 S C -1.568 172.636 174.600 -0.660 0.000 1.353 267 S CA -0.541 56.855 58.200 -1.339 0.000 0.995 267 S CB 0.998 63.632 63.200 -0.943 0.000 0.912 267 S HN 0.258 nan 8.310 nan 0.000 0.568 268 P HA 0.005 nan 4.420 nan 0.000 0.225 268 P C 0.998 178.197 177.300 -0.169 0.000 1.148 268 P CA 1.168 64.099 63.100 -0.282 0.000 0.779 268 P CB -0.385 31.200 31.700 -0.191 0.000 0.780 269 T N -5.671 108.778 114.554 -0.176 0.000 3.145 269 T HA 0.435 4.802 4.350 0.028 0.000 0.255 269 T C 1.305 175.970 174.700 -0.058 0.000 1.039 269 T CA 0.151 62.196 62.100 -0.093 0.000 0.928 269 T CB -0.661 68.168 68.868 -0.066 0.000 1.029 269 T HN 0.196 nan 8.240 nan 0.000 0.554 270 G N 0.833 109.608 108.800 -0.041 0.000 2.147 270 G HA2 -0.209 3.768 3.960 0.028 0.000 0.244 270 G HA3 -0.209 3.768 3.960 0.028 0.000 0.244 270 G C -0.071 174.913 174.900 0.140 0.000 1.005 270 G CA -0.130 45.020 45.100 0.084 0.000 0.713 270 G HN 0.666 nan 8.290 nan 0.000 0.515 271 V N 2.784 122.700 119.914 0.003 0.000 2.385 271 V HA 0.493 4.630 4.120 0.028 0.000 0.269 271 V C -1.240 174.676 176.094 -0.297 0.000 1.043 271 V CA -1.232 60.990 62.300 -0.129 0.000 0.906 271 V CB 1.561 33.306 31.823 -0.130 0.000 0.995 271 V HN 0.294 nan 8.190 nan 0.000 0.467 272 P HA 0.488 nan 4.420 nan 0.000 0.286 272 P C -1.705 175.100 177.300 -0.825 0.000 1.261 272 P CA -0.492 62.116 63.100 -0.821 0.000 0.821 272 P CB 1.211 32.340 31.700 -0.952 0.000 1.013 273 Y N -0.543 119.561 120.300 -0.327 0.000 2.524 273 Y HA 0.401 4.968 4.550 0.028 0.000 0.347 273 Y C -0.004 175.766 175.900 -0.218 0.000 1.005 273 Y CA -1.102 56.898 58.100 -0.167 0.000 1.025 273 Y CB 2.139 40.594 38.460 -0.008 0.000 1.275 273 Y HN 0.022 nan 8.280 nan 0.000 0.460 274 V N 3.313 123.234 119.914 0.012 0.000 2.472 274 V HA 0.594 4.731 4.120 0.028 0.000 0.290 274 V C -0.741 175.369 176.094 0.027 0.000 1.037 274 V CA -0.801 61.488 62.300 -0.018 0.000 0.908 274 V CB 1.557 33.385 31.823 0.008 0.000 0.985 274 V HN 0.531 nan 8.190 nan 0.000 0.454 275 V N 3.810 123.728 119.914 0.008 0.000 2.482 275 V HA 0.763 4.900 4.120 0.028 0.000 0.295 275 V C 0.062 176.171 176.094 0.026 0.000 1.026 275 V CA -0.525 61.788 62.300 0.023 0.000 0.856 275 V CB 1.663 33.499 31.823 0.021 0.000 1.001 275 V HN 0.978 nan 8.190 nan 0.000 0.424 276 A N 4.986 127.830 122.820 0.040 0.000 2.304 276 A HA 0.889 5.226 4.320 0.028 0.000 0.314 276 A C -0.871 176.680 177.584 -0.055 0.000 1.187 276 A CA -0.521 51.526 52.037 0.016 0.000 0.810 276 A CB 1.407 20.442 19.000 0.058 0.000 1.183 276 A HN 0.686 nan 8.150 nan 0.000 0.487 277 V N 3.983 123.839 119.914 -0.097 0.000 2.531 277 V HA 0.595 4.732 4.120 0.028 0.000 0.301 277 V C -0.166 175.787 176.094 -0.236 0.000 1.034 277 V CA -0.194 61.996 62.300 -0.183 0.000 0.865 277 V CB 1.450 33.185 31.823 -0.146 0.000 0.995 277 V HN 0.984 nan 8.190 nan 0.000 0.424 278 M N 3.856 123.204 119.600 -0.420 0.000 2.518 278 M HA 0.784 5.281 4.480 0.028 0.000 0.300 278 M C -0.601 175.377 176.300 -0.535 0.000 1.175 278 M CA -0.446 54.540 55.300 -0.523 0.000 0.890 278 M CB 2.648 34.738 32.600 -0.849 0.000 1.710 278 M HN 0.738 nan 8.290 nan 0.000 0.453 279 S N 0.542 116.137 115.700 -0.174 0.000 2.547 279 S HA 0.843 5.330 4.470 0.028 0.000 0.270 279 S C -1.925 172.792 174.600 0.195 0.000 1.150 279 S CA -0.911 57.321 58.200 0.052 0.000 0.850 279 S CB 2.497 65.678 63.200 -0.031 0.000 1.118 279 S HN 0.829 nan 8.310 nan 0.000 0.461 280 D N -0.438 120.103 120.400 0.235 0.000 2.596 280 D HA 0.581 5.238 4.640 0.028 0.000 0.262 280 D C -0.967 175.416 176.300 0.138 0.000 1.210 280 D CA -0.996 53.105 54.000 0.168 0.000 0.873 280 D CB 1.125 42.020 40.800 0.158 0.000 1.408 280 D HN 0.549 nan 8.370 nan 0.000 0.441 281 R N 0.398 120.975 120.500 0.129 0.000 2.782 281 R HA 0.515 4.872 4.340 0.028 0.000 0.293 281 R C 0.399 176.779 176.300 0.134 0.000 1.333 281 R CA -0.376 55.797 56.100 0.122 0.000 1.479 281 R CB 1.125 31.494 30.300 0.113 0.000 1.306 281 R HN 0.531 nan 8.270 nan 0.000 0.654 282 A N 0.640 123.535 122.820 0.125 0.000 2.032 282 A HA -0.140 4.197 4.320 0.028 0.000 0.221 282 A C 2.146 179.813 177.584 0.139 0.000 1.165 282 A CA 1.961 54.083 52.037 0.141 0.000 0.645 282 A CB -0.549 18.460 19.000 0.015 0.000 0.807 282 A HN 0.603 nan 8.150 nan 0.000 0.453 283 G N -0.692 108.167 108.800 0.098 0.000 2.499 283 G HA2 0.008 3.985 3.960 0.028 0.000 0.221 283 G HA3 0.008 3.985 3.960 0.028 0.000 0.221 283 G C 1.251 176.207 174.900 0.092 0.000 1.109 283 G CA 1.111 46.262 45.100 0.085 0.000 0.749 283 G HN 0.788 nan 8.290 nan 0.000 0.568 284 G N -0.517 108.345 108.800 0.105 0.000 3.042 284 G HA2 0.457 4.433 3.960 0.028 0.000 0.212 284 G HA3 0.457 4.433 3.960 0.028 0.000 0.212 284 G C 0.986 175.947 174.900 0.102 0.000 1.166 284 G CA 0.505 45.659 45.100 0.089 0.000 0.767 284 G HN 1.220 nan 8.290 nan 0.000 0.546 285 G N -0.568 108.334 108.800 0.169 0.000 2.698 285 G HA2 -0.335 3.642 3.960 0.028 0.000 0.233 285 G HA3 -0.335 3.642 3.960 0.028 0.000 0.233 285 G C 0.519 175.447 174.900 0.046 0.000 1.352 285 G CA 0.227 45.455 45.100 0.212 0.000 0.879 285 G HN 0.427 nan 8.290 nan 0.000 0.567 286 Y N 1.556 121.650 120.300 -0.344 0.000 2.193 286 Y HA -0.152 4.416 4.550 0.030 0.000 0.285 286 Y C 2.618 178.249 175.900 -0.447 0.000 1.166 286 Y CA 2.978 60.546 58.100 -0.886 0.000 1.181 286 Y CB 0.099 38.227 38.460 -0.553 0.000 0.976 286 Y HN 0.600 nan 8.280 nan 0.000 0.520 287 D N -0.036 120.316 120.400 -0.081 0.000 2.328 287 D HA 0.132 4.789 4.640 0.028 0.000 0.221 287 D C 0.552 176.820 176.300 -0.053 0.000 1.072 287 D CA 0.451 54.420 54.000 -0.052 0.000 0.850 287 D CB -0.778 40.047 40.800 0.042 0.000 0.922 287 D HN 0.287 nan 8.370 nan 0.000 0.516 288 A N 1.079 123.868 122.820 -0.051 0.000 2.567 288 A HA 0.018 4.355 4.320 0.028 0.000 0.240 288 A C 0.617 178.195 177.584 -0.011 0.000 1.053 288 A CA 0.029 52.067 52.037 0.001 0.000 0.755 288 A CB 0.149 19.177 19.000 0.046 0.000 0.978 288 A HN 0.059 nan 8.150 nan 0.000 0.507 289 E N 2.772 122.980 120.200 0.014 0.000 2.366 289 E HA 0.185 4.551 4.350 0.028 0.000 0.266 289 E C -2.285 174.330 176.600 0.025 0.000 1.015 289 E CA -1.473 54.936 56.400 0.015 0.000 0.906 289 E CB 0.147 29.866 29.700 0.030 0.000 0.979 289 E HN 0.382 nan 8.360 nan 0.000 0.443 290 P HA 0.079 nan 4.420 nan 0.000 0.269 290 P C -0.329 176.980 177.300 0.015 0.000 1.209 290 P CA 0.093 63.200 63.100 0.012 0.000 0.776 290 P CB 0.605 32.306 31.700 0.001 0.000 0.876 291 R N 2.846 123.343 120.500 -0.005 0.000 2.407 291 R HA 0.127 4.484 4.340 0.028 0.000 0.298 291 R C 0.787 177.021 176.300 -0.111 0.000 1.166 291 R CA -0.280 55.810 56.100 -0.017 0.000 1.006 291 R CB 0.645 30.976 30.300 0.052 0.000 1.145 291 R HN 0.561 nan 8.270 nan 0.000 0.538 292 E N 1.284 121.446 120.200 -0.063 0.000 2.160 292 E HA -0.203 4.164 4.350 0.028 0.000 0.195 292 E C 1.596 178.126 176.600 -0.116 0.000 0.991 292 E CA 1.531 57.886 56.400 -0.075 0.000 0.810 292 E CB 0.167 29.849 29.700 -0.030 0.000 0.742 292 E HN 0.558 nan 8.360 nan 0.000 0.466 293 A N 1.695 124.452 122.820 -0.105 0.000 1.940 293 A HA -0.196 4.141 4.320 0.028 0.000 0.219 293 A C 2.209 179.627 177.584 -0.276 0.000 1.176 293 A CA 1.202 53.192 52.037 -0.079 0.000 0.631 293 A CB -0.558 18.510 19.000 0.114 0.000 0.814 293 A HN 0.251 nan 8.150 nan 0.000 0.446 294 L N -0.074 120.705 121.223 -0.740 0.000 2.043 294 L HA -0.170 4.187 4.340 0.028 0.000 0.212 294 L C 2.252 178.923 176.870 -0.332 0.000 1.075 294 L CA 1.889 56.210 54.840 -0.865 0.000 0.752 294 L CB -0.533 40.967 42.059 -0.931 0.000 0.891 294 L HN 0.431 nan 8.230 nan 0.000 0.432 295 L N -0.855 120.225 121.223 -0.238 0.000 2.056 295 L HA -0.125 4.232 4.340 0.028 0.000 0.207 295 L C 2.707 179.529 176.870 -0.080 0.000 1.078 295 L CA 1.047 55.805 54.840 -0.136 0.000 0.749 295 L CB -1.128 40.868 42.059 -0.104 0.000 0.901 295 L HN 0.377 nan 8.230 nan 0.000 0.433 296 A N 0.187 122.965 122.820 -0.071 0.000 1.883 296 A HA -0.225 4.112 4.320 0.028 0.000 0.217 296 A C 2.206 179.769 177.584 -0.036 0.000 1.186 296 A CA 1.744 53.761 52.037 -0.034 0.000 0.624 296 A CB -0.439 18.549 19.000 -0.020 0.000 0.822 296 A HN 0.450 nan 8.150 nan 0.000 0.444 297 E N -0.406 119.774 120.200 -0.033 0.000 2.047 297 E HA -0.106 4.260 4.350 0.028 0.000 0.191 297 E C 2.404 179.008 176.600 0.007 0.000 0.987 297 E CA 0.918 57.316 56.400 -0.003 0.000 0.799 297 E CB -0.320 29.416 29.700 0.060 0.000 0.752 297 E HN 0.603 nan 8.360 nan 0.000 0.449 298 A N 1.737 124.571 122.820 0.023 0.000 1.908 298 A HA -0.156 4.181 4.320 0.028 0.000 0.218 298 A C 2.426 180.061 177.584 0.085 0.000 1.181 298 A CA 1.871 53.982 52.037 0.123 0.000 0.627 298 A CB -0.642 18.339 19.000 -0.032 0.000 0.818 298 A HN 0.293 nan 8.150 nan 0.000 0.445 299 A N -1.040 121.780 122.820 0.001 0.000 1.933 299 A HA -0.085 4.252 4.320 0.028 0.000 0.218 299 A C 2.288 179.736 177.584 -0.227 0.000 1.175 299 A CA 2.280 54.307 52.037 -0.016 0.000 0.628 299 A CB -1.292 17.753 19.000 0.075 0.000 0.814 299 A HN 0.444 nan 8.150 nan 0.000 0.444 300 T N -0.653 113.785 114.554 -0.194 0.000 2.720 300 T HA -0.206 4.161 4.350 0.028 0.000 0.268 300 T C 1.903 176.429 174.700 -0.290 0.000 1.037 300 T CA 1.629 63.563 62.100 -0.277 0.000 1.144 300 T CB -0.710 68.058 68.868 -0.167 0.000 0.864 300 T HN 0.592 nan 8.240 nan 0.000 0.444 301 C N 0.893 120.085 119.300 -0.181 0.000 2.429 301 C HA 0.000 4.477 4.460 0.028 0.000 0.277 301 C C 2.868 177.731 174.990 -0.212 0.000 1.262 301 C CA 0.089 58.987 59.018 -0.199 0.000 1.733 301 C CB -1.185 26.429 27.740 -0.210 0.000 2.010 301 C HN 0.363 nan 8.230 nan 0.000 0.483 302 V N 1.549 121.381 119.914 -0.136 0.000 2.295 302 V HA -0.233 3.903 4.120 0.028 0.000 0.246 302 V C 2.755 178.623 176.094 -0.377 0.000 1.049 302 V CA 2.296 64.510 62.300 -0.143 0.000 1.024 302 V CB -1.347 30.474 31.823 -0.004 0.000 0.648 302 V HN 0.595 nan 8.190 nan 0.000 0.447 303 A N 0.544 122.913 122.820 -0.753 0.000 1.940 303 A HA -0.153 4.184 4.320 0.028 0.000 0.219 303 A C 2.419 179.616 177.584 -0.644 0.000 1.176 303 A CA 2.066 53.392 52.037 -1.185 0.000 0.631 303 A CB -1.277 16.674 19.000 -1.748 0.000 0.814 303 A HN 0.559 nan 8.150 nan 0.000 0.446 304 G N -0.785 107.750 108.800 -0.442 0.000 2.442 304 G HA2 -0.113 3.864 3.960 0.028 0.000 0.219 304 G HA3 -0.113 3.864 3.960 0.028 0.000 0.219 304 G C 1.473 176.249 174.900 -0.206 0.000 1.141 304 G CA 1.270 46.205 45.100 -0.276 0.000 0.763 304 G HN 0.348 nan 8.290 nan 0.000 0.554 305 V N 0.714 120.502 119.914 -0.211 0.000 2.453 305 V HA 0.003 4.140 4.120 0.028 0.000 0.247 305 V C 2.763 178.777 176.094 -0.133 0.000 1.048 305 V CA 1.115 63.326 62.300 -0.149 0.000 1.049 305 V CB -0.215 31.528 31.823 -0.133 0.000 0.672 305 V HN 0.337 nan 8.190 nan 0.000 0.457 306 L N -0.154 120.948 121.223 -0.202 0.000 2.313 306 L HA 0.163 4.520 4.340 0.028 0.000 0.214 306 L C 1.601 178.502 176.870 0.052 0.000 1.119 306 L CA 0.349 55.074 54.840 -0.191 0.000 0.809 306 L CB -0.591 41.222 42.059 -0.411 0.000 0.933 306 L HN 0.319 nan 8.230 nan 0.000 0.449 307 A N 0.000 122.834 122.820 0.023 0.000 2.254 307 A HA 0.000 4.337 4.320 0.028 0.000 0.244 307 A CA 0.000 52.163 52.037 0.209 0.000 0.836 307 A CB 0.000 19.046 19.000 0.077 0.000 0.831 307 A HN 0.000 nan 8.150 nan 0.000 0.486