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 3m6h_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 0.000 176.202 176.300 -0.163 0.000 2.045 43 D CA 0.000 53.943 54.000 -0.095 0.000 0.868 43 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 44 L N 4.525 125.629 121.223 -0.198 0.000 2.046 44 L HA 0.055 4.412 4.340 0.027 0.000 0.208 44 L C 2.519 179.115 176.870 -0.457 0.000 1.077 44 L CA 2.762 57.364 54.840 -0.395 0.000 0.747 44 L CB -0.620 41.235 42.059 -0.339 0.000 0.896 44 L HN 0.631 nan 8.230 nan 0.000 0.432 45 A N -0.918 121.836 122.820 -0.109 0.000 1.908 45 A HA -0.237 4.100 4.320 0.027 0.000 0.218 45 A C 1.995 179.593 177.584 0.023 0.000 1.181 45 A CA 1.935 54.040 52.037 0.113 0.000 0.627 45 A CB -0.793 18.362 19.000 0.259 0.000 0.818 45 A HN 0.504 nan 8.150 nan 0.000 0.445 46 D N -0.483 119.896 120.400 -0.034 0.000 2.097 46 D HA -0.131 4.525 4.640 0.027 0.000 0.195 46 D C 2.203 178.444 176.300 -0.097 0.000 0.989 46 D CA 0.958 54.937 54.000 -0.035 0.000 0.827 46 D CB -0.303 40.471 40.800 -0.042 0.000 0.966 46 D HN 0.262 nan 8.370 nan 0.000 0.456 47 R N 0.059 120.429 120.500 -0.216 0.000 2.073 47 R HA -0.102 4.254 4.340 0.027 0.000 0.234 47 R C 2.369 178.540 176.300 -0.215 0.000 1.134 47 R CA 0.661 56.608 56.100 -0.255 0.000 0.952 47 R CB -0.955 29.110 30.300 -0.391 0.000 0.850 47 R HN 0.272 nan 8.270 nan 0.000 0.433 48 F N 0.863 120.627 119.950 -0.310 0.000 2.171 48 F HA -0.070 4.472 4.527 0.026 0.000 0.300 48 F C 2.579 178.151 175.800 -0.380 0.000 1.090 48 F CA 0.756 58.440 58.000 -0.527 0.000 1.293 48 F CB -1.124 37.141 39.000 -1.225 0.000 1.013 48 F HN 0.060 nan 8.300 nan 0.000 0.486 49 A N -0.144 122.649 122.820 -0.045 0.000 1.933 49 A HA -0.191 4.146 4.320 0.027 0.000 0.218 49 A C 2.152 179.789 177.584 0.087 0.000 1.175 49 A CA 1.651 53.763 52.037 0.123 0.000 0.628 49 A CB -0.785 18.322 19.000 0.179 0.000 0.814 49 A HN 0.418 nan 8.150 nan 0.000 0.444 50 E N -0.092 120.132 120.200 0.040 0.000 2.085 50 E HA -0.179 4.187 4.350 0.027 0.000 0.194 50 E C 1.907 178.554 176.600 0.078 0.000 0.994 50 E CA 1.301 57.723 56.400 0.037 0.000 0.801 50 E CB -0.318 29.382 29.700 0.001 0.000 0.743 50 E HN 0.643 nan 8.360 nan 0.000 0.453 51 L N 0.826 122.115 121.223 0.109 0.000 2.093 51 L HA -0.184 4.172 4.340 0.027 0.000 0.208 51 L C 2.330 179.362 176.870 0.271 0.000 1.085 51 L CA 1.127 56.100 54.840 0.222 0.000 0.755 51 L CB -0.393 41.779 42.059 0.188 0.000 0.904 51 L HN 0.143 nan 8.230 nan 0.000 0.435 52 E N 0.083 120.395 120.200 0.186 0.000 2.051 52 E HA -0.211 4.156 4.350 0.027 0.000 0.192 52 E C 2.358 179.058 176.600 0.166 0.000 0.991 52 E CA 1.029 57.544 56.400 0.192 0.000 0.799 52 E CB -0.043 29.776 29.700 0.199 0.000 0.748 52 E HN 0.438 nan 8.360 nan 0.000 0.449 53 R N 0.511 121.085 120.500 0.122 0.000 2.081 53 R HA -0.107 4.250 4.340 0.027 0.000 0.235 53 R C 2.482 178.808 176.300 0.043 0.000 1.131 53 R CA 1.095 57.240 56.100 0.076 0.000 0.960 53 R CB -0.312 30.020 30.300 0.053 0.000 0.856 53 R HN 0.061 nan 8.270 nan 0.000 0.436 54 R N 0.145 120.661 120.500 0.027 0.000 2.091 54 R HA -0.171 4.186 4.340 0.027 0.000 0.238 54 R C 0.769 176.922 176.300 -0.245 0.000 1.136 54 R CA 1.647 57.664 56.100 -0.138 0.000 0.959 54 R CB 0.002 30.173 30.300 -0.214 0.000 0.856 54 R HN 0.270 nan 8.270 nan 0.000 0.437 55 Y N -0.282 120.038 120.300 0.033 0.000 2.584 55 Y HA 0.162 4.727 4.550 0.024 0.000 0.254 55 Y C -0.209 175.717 175.900 0.044 0.000 1.177 55 Y CA -0.253 57.868 58.100 0.035 0.000 1.216 55 Y CB 0.472 38.953 38.460 0.036 0.000 1.172 55 Y HN 0.137 nan 8.280 nan 0.000 0.529 56 D N 1.011 121.498 120.400 0.145 0.000 2.704 56 D HA -0.191 4.466 4.640 0.027 0.000 0.232 56 D C -0.253 176.129 176.300 0.137 0.000 1.183 56 D CA 0.852 54.922 54.000 0.116 0.000 0.647 56 D CB -0.704 40.147 40.800 0.084 0.000 1.013 56 D HN 0.395 nan 8.370 nan 0.000 0.415 57 A N 0.917 123.836 122.820 0.164 0.000 2.386 57 A HA 0.820 5.156 4.320 0.027 0.000 0.308 57 A C -0.138 177.542 177.584 0.160 0.000 1.128 57 A CA -0.730 51.401 52.037 0.158 0.000 0.789 57 A CB 1.526 20.622 19.000 0.159 0.000 1.325 57 A HN 0.261 nan 8.150 nan 0.000 0.437 58 R N 0.368 120.974 120.500 0.176 0.000 2.445 58 R HA 0.626 4.983 4.340 0.027 0.000 0.308 58 R C -1.923 174.579 176.300 0.337 0.000 0.961 58 R CA -0.531 55.705 56.100 0.225 0.000 0.862 58 R CB 1.133 31.517 30.300 0.140 0.000 1.144 58 R HN 0.642 nan 8.270 nan 0.000 0.447 59 L N 3.100 124.525 121.223 0.337 0.000 2.362 59 L HA 0.706 5.063 4.340 0.027 0.000 0.275 59 L C -0.956 176.022 176.870 0.180 0.000 0.998 59 L CA -0.126 54.818 54.840 0.173 0.000 0.820 59 L CB 2.207 44.297 42.059 0.052 0.000 1.270 59 L HN 0.719 nan 8.230 nan 0.000 0.415 60 G N 4.096 112.716 108.800 -0.300 0.000 2.530 60 G HA2 0.649 4.625 3.960 0.027 0.000 0.316 60 G HA3 0.649 4.625 3.960 0.027 0.000 0.316 60 G C -1.827 172.869 174.900 -0.340 0.000 1.298 60 G CA -0.491 44.405 45.100 -0.340 0.000 0.948 60 G HN 0.542 nan 8.290 nan 0.000 0.486 61 V N 2.043 121.840 119.914 -0.196 0.000 2.638 61 V HA 0.577 4.713 4.120 0.027 0.000 0.306 61 V C -1.439 174.673 176.094 0.030 0.000 1.052 61 V CA -0.871 61.307 62.300 -0.203 0.000 0.885 61 V CB 1.686 33.203 31.823 -0.512 0.000 0.999 61 V HN 0.758 nan 8.190 nan 0.000 0.424 62 Y N 3.368 123.615 120.300 -0.089 0.000 2.433 62 Y HA 0.749 5.315 4.550 0.026 0.000 0.337 62 Y C -1.008 174.889 175.900 -0.005 0.000 1.026 62 Y CA -0.765 57.313 58.100 -0.038 0.000 1.037 62 Y CB 2.262 40.708 38.460 -0.024 0.000 1.245 62 Y HN 0.401 nan 8.280 nan 0.000 0.443 63 V N 7.990 127.627 119.914 -0.462 0.000 2.443 63 V HA 0.423 4.560 4.120 0.027 0.000 0.293 63 V C -2.380 173.349 176.094 -0.608 0.000 1.021 63 V CA -2.176 59.936 62.300 -0.314 0.000 0.848 63 V CB 1.554 33.304 31.823 -0.122 0.000 0.998 63 V HN 0.644 nan 8.190 nan 0.000 0.424 64 P HA 0.157 nan 4.420 nan 0.000 0.267 64 P C -0.059 177.174 177.300 -0.113 0.000 1.200 64 P CA 0.134 63.122 63.100 -0.188 0.000 0.772 64 P CB 0.539 32.299 31.700 0.100 0.000 0.855 65 A N 2.484 125.257 122.820 -0.077 0.000 2.520 65 A HA 0.421 4.757 4.320 0.027 0.000 0.235 65 A C 0.886 178.477 177.584 0.012 0.000 1.065 65 A CA 0.689 52.717 52.037 -0.016 0.000 0.764 65 A CB -0.634 18.367 19.000 0.002 0.000 1.002 65 A HN 0.663 nan 8.150 nan 0.000 0.502 66 T N -0.956 113.615 114.554 0.030 0.000 2.678 66 T HA 0.612 4.978 4.350 0.027 0.000 0.260 66 T C 1.512 176.218 174.700 0.010 0.000 0.932 66 T CA 0.142 62.242 62.100 -0.000 0.000 1.043 66 T CB 0.629 69.487 68.868 -0.017 0.000 1.413 66 T HN 1.111 nan 8.240 nan 0.000 0.568 67 G N 0.716 109.514 108.800 -0.004 0.000 2.553 67 G HA2 -0.175 3.802 3.960 0.027 0.000 0.218 67 G HA3 -0.175 3.802 3.960 0.027 0.000 0.218 67 G C 1.381 176.296 174.900 0.024 0.000 1.195 67 G CA 1.978 47.082 45.100 0.006 0.000 0.779 67 G HN 1.181 nan 8.290 nan 0.000 0.577 68 T N -2.430 112.151 114.554 0.044 0.000 3.040 68 T HA 0.295 4.662 4.350 0.027 0.000 0.266 68 T C 0.746 175.486 174.700 0.066 0.000 1.005 68 T CA 0.663 62.794 62.100 0.050 0.000 0.906 68 T CB 0.319 69.218 68.868 0.052 0.000 1.082 68 T HN 0.491 nan 8.240 nan 0.000 0.531 69 T N 0.672 115.282 114.554 0.093 0.000 2.794 69 T HA 0.798 5.165 4.350 0.027 0.000 0.280 69 T C 0.233 174.963 174.700 0.051 0.000 0.987 69 T CA -0.643 61.514 62.100 0.094 0.000 0.993 69 T CB 1.487 70.466 68.868 0.185 0.000 0.939 69 T HN 0.401 nan 8.240 nan 0.000 0.449 70 A N 3.077 125.910 122.820 0.022 0.000 2.366 70 A HA 0.711 5.047 4.320 0.027 0.000 0.249 70 A C 1.020 178.581 177.584 -0.038 0.000 1.084 70 A CA -0.399 51.638 52.037 -0.001 0.000 0.794 70 A CB -0.505 18.495 19.000 -0.001 0.000 1.034 70 A HN 1.604 nan 8.150 nan 0.000 0.491 71 A N 0.946 123.719 122.820 -0.077 0.000 2.565 71 A HA 0.403 4.740 4.320 0.027 0.000 0.237 71 A C 0.059 177.531 177.584 -0.185 0.000 1.053 71 A CA 0.318 52.225 52.037 -0.216 0.000 0.755 71 A CB -0.440 18.430 19.000 -0.216 0.000 0.980 71 A HN 0.670 nan 8.150 nan 0.000 0.506 72 I N 2.243 122.653 120.570 -0.266 0.000 2.336 72 I HA 0.357 4.543 4.170 0.027 0.000 0.292 72 I C 0.167 176.223 176.117 -0.103 0.000 0.991 72 I CA -0.029 61.209 61.300 -0.104 0.000 1.227 72 I CB 1.223 39.204 38.000 -0.031 0.000 1.366 72 I HN 0.853 nan 8.210 nan 0.000 0.466 73 E N 6.871 127.122 120.200 0.085 0.000 2.291 73 E HA 0.397 4.764 4.350 0.027 0.000 0.276 73 E C -1.765 174.983 176.600 0.247 0.000 0.896 73 E CA -0.938 55.573 56.400 0.186 0.000 0.774 73 E CB 2.267 32.105 29.700 0.230 0.000 1.227 73 E HN 0.533 nan 8.360 nan 0.000 0.413 74 Y N 2.710 123.035 120.300 0.041 0.000 2.332 74 Y HA 0.309 4.875 4.550 0.028 0.000 0.325 74 Y C -0.076 175.831 175.900 0.011 0.000 1.054 74 Y CA -0.660 57.451 58.100 0.020 0.000 1.119 74 Y CB 1.323 39.727 38.460 -0.094 0.000 1.168 74 Y HN 0.761 nan 8.280 nan 0.000 0.439 75 R N 2.728 123.046 120.500 -0.303 0.000 3.741 75 R HA -0.289 4.067 4.340 0.027 0.000 0.292 75 R C 0.948 177.293 176.300 0.075 0.000 1.176 75 R CA 0.772 56.805 56.100 -0.113 0.000 0.794 75 R CB -1.643 28.640 30.300 -0.029 0.000 1.213 75 R HN 0.682 nan 8.270 nan 0.000 0.494 76 A N 0.296 123.154 122.820 0.063 0.000 2.121 76 A HA -0.117 4.219 4.320 0.027 0.000 0.218 76 A C 1.356 178.982 177.584 0.069 0.000 1.154 76 A CA 1.284 53.374 52.037 0.088 0.000 0.679 76 A CB 0.097 19.186 19.000 0.147 0.000 0.795 76 A HN 0.287 nan 8.150 nan 0.000 0.458 77 D N -0.033 120.404 120.400 0.061 0.000 2.395 77 D HA 0.095 4.751 4.640 0.027 0.000 0.213 77 D C -0.088 176.225 176.300 0.022 0.000 1.110 77 D CA 0.030 54.056 54.000 0.042 0.000 0.835 77 D CB 0.237 41.061 40.800 0.041 0.000 0.965 77 D HN 0.584 nan 8.370 nan 0.000 0.505 78 E N 1.030 121.265 120.200 0.058 0.000 2.343 78 E HA 0.258 4.625 4.350 0.027 0.000 0.269 78 E C 0.235 176.829 176.600 -0.010 0.000 1.047 78 E CA -0.311 56.074 56.400 -0.026 0.000 0.874 78 E CB 1.517 31.154 29.700 -0.105 0.000 1.033 78 E HN -0.111 nan 8.360 nan 0.000 0.409 79 R N 1.758 122.166 120.500 -0.153 0.000 2.390 79 R HA 0.313 4.670 4.340 0.027 0.000 0.291 79 R C -0.785 175.342 176.300 -0.288 0.000 1.070 79 R CA 0.059 56.083 56.100 -0.127 0.000 1.014 79 R CB 0.417 30.636 30.300 -0.136 0.000 1.007 79 R HN 0.316 nan 8.270 nan 0.000 0.466 80 F N 0.382 120.264 119.950 -0.112 0.000 2.563 80 F HA 0.401 4.945 4.527 0.028 0.000 0.316 80 F C 0.317 176.056 175.800 -0.102 0.000 1.076 80 F CA -1.101 56.848 58.000 -0.086 0.000 0.921 80 F CB 1.566 40.526 39.000 -0.066 0.000 1.209 80 F HN 0.522 nan 8.300 nan 0.000 0.462 81 A N 2.546 125.439 122.820 0.122 0.000 2.567 81 A HA 0.093 4.430 4.320 0.027 0.000 0.240 81 A C 0.966 178.641 177.584 0.152 0.000 1.053 81 A CA 0.080 52.184 52.037 0.111 0.000 0.755 81 A CB -0.317 18.758 19.000 0.125 0.000 0.978 81 A HN 0.870 nan 8.150 nan 0.000 0.507 82 F N 1.775 121.793 119.950 0.113 0.000 2.120 82 F HA -0.258 4.284 4.527 0.026 0.000 0.300 82 F C 2.072 177.964 175.800 0.154 0.000 1.095 82 F CA 1.648 59.735 58.000 0.146 0.000 1.249 82 F CB -0.519 38.571 39.000 0.150 0.000 0.995 82 F HN 0.761 nan 8.300 nan 0.000 0.480 83 C N -1.297 118.212 119.300 0.349 0.000 0.168 83 C HA -0.350 4.127 4.460 0.027 0.000 0.017 83 C C 2.244 177.460 174.990 0.377 0.000 0.171 83 C CA 0.388 59.566 59.018 0.267 0.000 0.499 83 C CB -1.729 26.116 27.740 0.176 0.000 3.212 83 C HN 0.449 nan 8.230 nan 0.000 1.118 84 S N 0.924 116.772 115.700 0.247 0.000 2.555 84 S HA -0.066 4.421 4.470 0.027 0.000 0.230 84 S C 1.696 176.324 174.600 0.047 0.000 0.978 84 S CA 1.408 59.691 58.200 0.138 0.000 0.934 84 S CB -0.459 62.754 63.200 0.022 0.000 0.766 84 S HN 0.969 nan 8.310 nan 0.000 0.533 85 T N 0.610 115.288 114.554 0.206 0.000 2.929 85 T HA -0.162 4.205 4.350 0.027 0.000 0.271 85 T C 1.576 176.398 174.700 0.204 0.000 1.085 85 T CA 1.051 63.275 62.100 0.206 0.000 1.125 85 T CB -0.915 68.127 68.868 0.291 0.000 0.874 85 T HN 0.611 nan 8.240 nan 0.000 0.494 86 F N 1.796 121.730 119.950 -0.026 0.000 2.333 86 F HA 0.211 4.755 4.527 0.028 0.000 0.300 86 F C 1.963 177.673 175.800 -0.149 0.000 1.083 86 F CA 0.377 58.161 58.000 -0.360 0.000 1.395 86 F CB -0.545 37.778 39.000 -1.129 0.000 1.056 86 F HN 0.050 nan 8.300 nan 0.000 0.529 87 K N 1.059 120.918 120.400 -0.902 0.000 2.209 87 K HA -0.031 4.306 4.320 0.027 0.000 0.204 87 K C 2.387 178.834 176.600 -0.255 0.000 1.048 87 K CA 0.935 56.773 56.287 -0.749 0.000 0.940 87 K CB -0.386 31.707 32.500 -0.680 0.000 0.729 87 K HN 0.443 nan 8.250 nan 0.000 0.451 88 A N 2.331 125.098 122.820 -0.088 0.000 1.841 88 A HA -0.072 4.265 4.320 0.027 0.000 0.214 88 A C -0.503 177.154 177.584 0.121 0.000 1.195 88 A CA 1.017 53.079 52.037 0.042 0.000 0.611 88 A CB -1.423 17.630 19.000 0.088 0.000 0.835 88 A HN 0.145 nan 8.150 nan 0.000 0.443 89 P HA -0.115 nan 4.420 nan 0.000 0.222 89 P C 1.563 179.034 177.300 0.284 0.000 1.147 89 P CA 0.855 64.125 63.100 0.282 0.000 0.790 89 P CB -0.137 31.749 31.700 0.311 0.000 0.780 90 L N 0.231 121.668 121.223 0.356 0.000 2.017 90 L HA -0.118 4.238 4.340 0.027 0.000 0.208 90 L C 2.404 179.296 176.870 0.036 0.000 1.073 90 L CA 1.808 56.797 54.840 0.248 0.000 0.745 90 L CB -1.312 40.747 42.059 -0.000 0.000 0.894 90 L HN -0.227 nan 8.230 nan 0.000 0.432 91 V N 0.125 120.034 119.914 -0.008 0.000 2.343 91 V HA -0.275 3.861 4.120 0.027 0.000 0.247 91 V C 2.817 178.936 176.094 0.041 0.000 1.051 91 V CA 1.518 63.815 62.300 -0.006 0.000 1.036 91 V CB -1.281 30.530 31.823 -0.021 0.000 0.654 91 V HN 0.631 nan 8.190 nan 0.000 0.451 92 A N 0.142 122.991 122.820 0.047 0.000 1.883 92 A HA -0.206 4.130 4.320 0.027 0.000 0.217 92 A C 2.457 179.889 177.584 -0.253 0.000 1.186 92 A CA 2.359 54.408 52.037 0.020 0.000 0.624 92 A CB -0.897 18.192 19.000 0.149 0.000 0.822 92 A HN 0.587 nan 8.150 nan 0.000 0.444 93 A N -0.709 121.750 122.820 -0.602 0.000 1.883 93 A HA -0.045 4.292 4.320 0.027 0.000 0.217 93 A C 2.259 179.679 177.584 -0.273 0.000 1.186 93 A CA 1.974 53.465 52.037 -0.910 0.000 0.624 93 A CB -1.013 17.582 19.000 -0.675 0.000 0.822 93 A HN 0.444 nan 8.150 nan 0.000 0.444 94 V N -0.032 119.819 119.914 -0.105 0.000 2.358 94 V HA -0.237 3.899 4.120 0.027 0.000 0.246 94 V C 2.570 178.697 176.094 0.054 0.000 1.047 94 V CA 1.872 64.176 62.300 0.008 0.000 1.035 94 V CB -0.753 31.096 31.823 0.043 0.000 0.658 94 V HN 0.557 nan 8.190 nan 0.000 0.452 95 L N -0.415 120.850 121.223 0.070 0.000 2.017 95 L HA -0.238 4.118 4.340 0.027 0.000 0.208 95 L C 2.614 179.529 176.870 0.076 0.000 1.073 95 L CA 2.277 57.181 54.840 0.106 0.000 0.745 95 L CB -0.822 41.322 42.059 0.141 0.000 0.894 95 L HN 0.476 nan 8.230 nan 0.000 0.432 96 H N -0.325 118.732 119.070 -0.021 0.000 2.352 96 H HA -0.248 4.324 4.556 0.027 0.000 0.299 96 H C 2.246 177.572 175.328 -0.004 0.000 1.097 96 H CA 1.957 58.009 56.048 0.005 0.000 1.311 96 H CB 0.124 29.905 29.762 0.032 0.000 1.377 96 H HN 0.206 nan 8.280 nan 0.000 0.504 97 Q N 0.504 120.275 119.800 -0.049 0.000 2.297 97 Q HA 0.031 4.387 4.340 0.027 0.000 0.204 97 Q C -0.439 175.471 176.000 -0.150 0.000 0.962 97 Q CA 0.575 56.326 55.803 -0.086 0.000 0.879 97 Q CB 0.307 29.038 28.738 -0.011 0.000 0.947 97 Q HN 0.489 nan 8.270 nan 0.000 0.462 98 N N -0.025 118.597 118.700 -0.130 0.000 2.380 98 N HA 0.396 5.152 4.740 0.027 0.000 0.290 98 N C -2.832 172.638 175.510 -0.067 0.000 1.236 98 N CA -1.701 51.259 53.050 -0.151 0.000 0.780 98 N CB 1.505 39.827 38.487 -0.275 0.000 1.438 98 N HN -0.115 nan 8.380 nan 0.000 0.491 99 P HA 0.056 nan 4.420 nan 0.000 0.268 99 P C 1.180 178.512 177.300 0.052 0.000 1.208 99 P CA -0.232 62.867 63.100 -0.001 0.000 0.777 99 P CB 0.914 32.618 31.700 0.007 0.000 0.875 100 L N 2.268 123.517 121.223 0.042 0.000 2.081 100 L HA -0.211 4.145 4.340 0.027 0.000 0.212 100 L C 1.913 178.830 176.870 0.079 0.000 1.080 100 L CA 2.408 57.283 54.840 0.058 0.000 0.754 100 L CB -0.813 41.264 42.059 0.030 0.000 0.893 100 L HN 0.492 nan 8.230 nan 0.000 0.433 101 T N -5.274 109.322 114.554 0.070 0.000 3.160 101 T HA -0.179 4.188 4.350 0.027 0.000 0.257 101 T C 1.617 176.376 174.700 0.098 0.000 1.147 101 T CA 0.769 62.909 62.100 0.067 0.000 1.064 101 T CB -0.575 68.320 68.868 0.045 0.000 0.949 101 T HN 0.478 nan 8.240 nan 0.000 0.526 102 H N 1.482 120.563 119.070 0.018 0.000 2.457 102 H HA 0.108 4.681 4.556 0.028 0.000 0.297 102 H C 1.708 177.053 175.328 0.029 0.000 1.092 102 H CA 1.020 57.079 56.048 0.019 0.000 1.309 102 H CB -0.685 29.085 29.762 0.013 0.000 1.382 102 H HN 0.386 nan 8.280 nan 0.000 0.535 103 L N -0.001 121.232 121.223 0.017 0.000 2.261 103 L HA -0.160 4.197 4.340 0.027 0.000 0.216 103 L C 1.091 177.935 176.870 -0.042 0.000 1.114 103 L CA 1.329 56.163 54.840 -0.010 0.000 0.777 103 L CB -0.234 41.882 42.059 0.095 0.000 0.910 103 L HN 0.387 nan 8.230 nan 0.000 0.440 104 D N -0.284 120.097 120.400 -0.032 0.000 2.349 104 D HA -0.003 4.654 4.640 0.027 0.000 0.214 104 D C 0.792 177.065 176.300 -0.046 0.000 1.063 104 D CA 0.177 54.163 54.000 -0.023 0.000 0.847 104 D CB 0.311 41.113 40.800 0.004 0.000 0.933 104 D HN 0.228 nan 8.370 nan 0.000 0.513 105 K N 1.653 121.991 120.400 -0.103 0.000 2.379 105 K HA 0.115 4.452 4.320 0.027 0.000 0.284 105 K C -0.296 176.252 176.600 -0.087 0.000 1.044 105 K CA -0.508 55.722 56.287 -0.096 0.000 0.974 105 K CB 0.650 33.059 32.500 -0.151 0.000 0.962 105 K HN -0.106 nan 8.250 nan 0.000 0.474 106 L N 6.322 127.522 121.223 -0.038 0.000 2.331 106 L HA 0.287 4.643 4.340 0.027 0.000 0.278 106 L C -0.890 175.978 176.870 -0.003 0.000 1.106 106 L CA -0.100 54.728 54.840 -0.020 0.000 0.824 106 L CB 0.639 42.695 42.059 -0.005 0.000 1.142 106 L HN 0.551 nan 8.230 nan 0.000 0.443 107 I N 4.184 124.764 120.570 0.017 0.000 2.378 107 I HA 0.348 4.535 4.170 0.027 0.000 0.291 107 I C 0.299 176.502 176.117 0.144 0.000 0.992 107 I CA -0.368 60.968 61.300 0.060 0.000 1.154 107 I CB 1.348 39.369 38.000 0.035 0.000 1.315 107 I HN 0.673 nan 8.210 nan 0.000 0.448 108 T N 4.370 118.995 114.554 0.119 0.000 2.902 108 T HA 0.807 5.173 4.350 0.027 0.000 0.283 108 T C -0.616 174.197 174.700 0.189 0.000 1.009 108 T CA -0.479 61.670 62.100 0.082 0.000 1.051 108 T CB 1.787 70.652 68.868 -0.006 0.000 0.999 108 T HN 0.535 nan 8.240 nan 0.000 0.474 109 Y N -1.319 118.979 120.300 -0.004 0.000 2.725 109 Y HA 0.782 5.348 4.550 0.027 0.000 0.333 109 Y C -0.280 175.620 175.900 0.000 0.000 1.242 109 Y CA -1.248 56.850 58.100 -0.002 0.000 1.059 109 Y CB 0.836 39.293 38.460 -0.005 0.000 1.306 109 Y HN 0.951 nan 8.280 nan 0.000 0.454 110 T N -2.913 111.696 114.554 0.092 0.000 2.626 110 T HA 0.347 4.714 4.350 0.027 0.000 0.279 110 T C 0.496 175.244 174.700 0.080 0.000 0.983 110 T CA -0.263 61.841 62.100 0.006 0.000 1.059 110 T CB 0.938 69.801 68.868 -0.008 0.000 1.396 110 T HN 0.611 nan 8.240 nan 0.000 0.519 111 S N 1.855 117.577 115.700 0.035 0.000 2.359 111 S HA -0.166 4.321 4.470 0.027 0.000 0.223 111 S C 1.660 176.293 174.600 0.054 0.000 1.039 111 S CA 2.055 60.280 58.200 0.041 0.000 1.042 111 S CB -0.823 62.388 63.200 0.018 0.000 0.915 111 S HN 0.965 nan 8.310 nan 0.000 0.439 112 D N 1.001 121.429 120.400 0.047 0.000 2.378 112 D HA -0.069 4.588 4.640 0.027 0.000 0.227 112 D C 0.694 177.024 176.300 0.051 0.000 1.012 112 D CA 0.526 54.550 54.000 0.041 0.000 0.905 112 D CB -0.379 40.439 40.800 0.029 0.000 0.895 112 D HN 0.297 nan 8.370 nan 0.000 0.532 113 D N 0.029 120.478 120.400 0.081 0.000 2.354 113 D HA 0.101 4.757 4.640 0.027 0.000 0.209 113 D C 0.491 176.823 176.300 0.054 0.000 1.015 113 D CA 0.038 54.085 54.000 0.078 0.000 0.867 113 D CB 0.907 41.793 40.800 0.142 0.000 0.933 113 D HN 0.355 nan 8.370 nan 0.000 0.520 114 I N 1.560 122.173 120.570 0.072 0.000 2.281 114 I HA 0.211 4.398 4.170 0.027 0.000 0.293 114 I C 1.014 177.149 176.117 0.031 0.000 1.085 114 I CA -0.005 61.325 61.300 0.050 0.000 1.257 114 I CB 0.587 38.632 38.000 0.076 0.000 1.430 114 I HN -0.332 nan 8.210 nan 0.000 0.489 115 R N 3.284 123.795 120.500 0.018 0.000 2.531 115 R HA 0.226 4.583 4.340 0.027 0.000 0.316 115 R C -0.101 176.210 176.300 0.018 0.000 0.955 115 R CA -0.108 56.002 56.100 0.018 0.000 1.120 115 R CB 0.732 31.041 30.300 0.015 0.000 1.361 115 R HN 0.675 nan 8.270 nan 0.000 0.534 116 S N -0.718 114.991 115.700 0.015 0.000 2.643 116 S HA 0.421 4.907 4.470 0.027 0.000 0.270 116 S C -0.335 174.274 174.600 0.015 0.000 1.166 116 S CA -0.944 57.267 58.200 0.018 0.000 0.815 116 S CB 1.019 64.230 63.200 0.019 0.000 1.139 116 S HN 0.063 nan 8.310 nan 0.000 0.472 117 I N 2.198 122.779 120.570 0.018 0.000 2.845 117 I HA 0.082 4.269 4.170 0.027 0.000 0.290 117 I C -0.063 176.060 176.117 0.010 0.000 1.202 117 I CA 0.694 62.004 61.300 0.018 0.000 1.406 117 I CB 0.221 38.235 38.000 0.024 0.000 1.383 117 I HN 0.635 nan 8.210 nan 0.000 0.549 118 S N 7.583 123.287 115.700 0.006 0.000 2.440 118 S HA 0.245 4.731 4.470 0.027 0.000 0.142 118 S C -1.847 172.747 174.600 -0.010 0.000 1.578 118 S CA -0.655 57.540 58.200 -0.008 0.000 1.260 118 S CB 0.902 64.094 63.200 -0.014 0.000 1.407 118 S HN 0.434 nan 8.310 nan 0.000 0.392 119 P HA -0.036 nan 4.420 nan 0.000 0.220 119 P C 1.128 178.357 177.300 -0.118 0.000 1.148 119 P CA 0.637 63.706 63.100 -0.051 0.000 0.803 119 P CB 0.220 31.905 31.700 -0.025 0.000 0.782 120 V N -0.341 119.509 119.914 -0.106 0.000 2.627 120 V HA 0.073 4.209 4.120 0.027 0.000 0.239 120 V C 2.460 178.619 176.094 0.108 0.000 1.077 120 V CA 1.396 63.660 62.300 -0.059 0.000 1.103 120 V CB -1.612 30.146 31.823 -0.108 0.000 0.802 120 V HN 0.004 nan 8.190 nan 0.000 0.482 121 A N 1.342 124.197 122.820 0.058 0.000 1.948 121 A HA -0.337 4.000 4.320 0.027 0.000 0.220 121 A C 2.151 179.876 177.584 0.235 0.000 1.177 121 A CA 2.490 54.602 52.037 0.126 0.000 0.636 121 A CB -0.589 18.348 19.000 -0.106 0.000 0.815 121 A HN 0.778 nan 8.150 nan 0.000 0.449 122 Q N -0.052 119.815 119.800 0.111 0.000 2.135 122 Q HA -0.224 4.132 4.340 0.027 0.000 0.204 122 Q C 1.747 177.767 176.000 0.033 0.000 0.981 122 Q CA 2.069 57.920 55.803 0.079 0.000 0.856 122 Q CB -0.711 28.044 28.738 0.028 0.000 0.902 122 Q HN 0.766 nan 8.270 nan 0.000 0.425 123 Q N -0.659 119.132 119.800 -0.016 0.000 2.297 123 Q HA -0.054 4.303 4.340 0.027 0.000 0.204 123 Q C 1.011 176.840 176.000 -0.286 0.000 0.962 123 Q CA 1.062 56.758 55.803 -0.178 0.000 0.879 123 Q CB 0.164 28.720 28.738 -0.304 0.000 0.947 123 Q HN 0.656 nan 8.270 nan 0.000 0.462 124 H N -1.023 118.071 119.070 0.039 0.000 2.784 124 H HA 0.128 4.699 4.556 0.026 0.000 0.273 124 H C 1.705 176.996 175.328 -0.061 0.000 1.112 124 H CA -0.057 56.007 56.048 0.027 0.000 1.162 124 H CB 0.847 30.662 29.762 0.087 0.000 1.586 124 H HN 0.021 nan 8.280 nan 0.000 0.548 125 V N 1.290 121.195 119.914 -0.014 0.000 2.469 125 V HA -0.277 3.859 4.120 0.027 0.000 0.251 125 V C 1.825 177.709 176.094 -0.350 0.000 1.064 125 V CA 1.968 64.051 62.300 -0.362 0.000 1.066 125 V CB -0.084 31.666 31.823 -0.122 0.000 0.667 125 V HN 0.454 nan 8.190 nan 0.000 0.461 126 Q N -0.357 119.341 119.800 -0.170 0.000 2.297 126 Q HA -0.085 4.272 4.340 0.027 0.000 0.204 126 Q C 1.927 177.858 176.000 -0.114 0.000 0.962 126 Q CA 1.781 57.506 55.803 -0.130 0.000 0.879 126 Q CB -0.076 28.613 28.738 -0.083 0.000 0.947 126 Q HN 0.869 nan 8.270 nan 0.000 0.462 127 T N -4.248 110.249 114.554 -0.096 0.000 2.959 127 T HA 0.448 4.814 4.350 0.027 0.000 0.254 127 T C 0.818 175.489 174.700 -0.047 0.000 1.003 127 T CA 0.174 62.247 62.100 -0.045 0.000 0.950 127 T CB 0.944 69.821 68.868 0.016 0.000 1.090 127 T HN 0.377 nan 8.240 nan 0.000 0.503 128 G N 1.226 109.971 108.800 -0.092 0.000 2.712 128 G HA2 0.096 4.072 3.960 0.027 0.000 0.683 128 G HA3 0.096 4.072 3.960 0.027 0.000 0.683 128 G C -1.015 173.950 174.900 0.110 0.000 1.320 128 G CA -0.541 44.556 45.100 -0.005 0.000 0.847 128 G HN 0.582 nan 8.290 nan 0.000 0.553 129 M N 0.781 120.470 119.600 0.147 0.000 2.433 129 M HA 0.467 4.963 4.480 0.027 0.000 0.290 129 M C 0.661 176.946 176.300 -0.025 0.000 1.173 129 M CA -0.437 54.869 55.300 0.009 0.000 0.905 129 M CB 2.649 35.233 32.600 -0.027 0.000 1.692 129 M HN 1.123 nan 8.290 nan 0.000 0.462 130 T N -1.056 113.459 114.554 -0.066 0.000 2.813 130 T HA 0.286 4.652 4.350 0.027 0.000 0.297 130 T C 1.314 175.949 174.700 -0.109 0.000 1.036 130 T CA -0.794 61.261 62.100 -0.075 0.000 1.044 130 T CB 0.814 69.648 68.868 -0.057 0.000 0.993 130 T HN 0.514 nan 8.240 nan 0.000 0.535 131 I N 1.594 122.074 120.570 -0.150 0.000 2.248 131 I HA -0.116 4.070 4.170 0.027 0.000 0.248 131 I C 2.739 178.779 176.117 -0.127 0.000 1.107 131 I CA 1.946 63.140 61.300 -0.177 0.000 1.373 131 I CB -2.041 35.767 38.000 -0.320 0.000 1.055 131 I HN 0.983 nan 8.210 nan 0.000 0.418 132 G N 0.012 108.781 108.800 -0.053 0.000 2.421 132 G HA2 -0.255 3.721 3.960 0.027 0.000 0.216 132 G HA3 -0.255 3.721 3.960 0.027 0.000 0.216 132 G C 1.577 176.446 174.900 -0.051 0.000 1.171 132 G CA 0.326 45.460 45.100 0.056 0.000 0.775 132 G HN 0.421 nan 8.290 nan 0.000 0.543 133 Q N -0.286 119.464 119.800 -0.083 0.000 2.096 133 Q HA -0.011 4.346 4.340 0.027 0.000 0.204 133 Q C 2.705 178.572 176.000 -0.222 0.000 0.982 133 Q CA 0.990 56.708 55.803 -0.141 0.000 0.850 133 Q CB -0.263 28.370 28.738 -0.175 0.000 0.901 133 Q HN 0.457 nan 8.270 nan 0.000 0.422 134 L N -0.345 120.743 121.223 -0.226 0.000 2.017 134 L HA -0.256 4.100 4.340 0.027 0.000 0.208 134 L C 2.645 179.305 176.870 -0.351 0.000 1.073 134 L CA 0.912 55.600 54.840 -0.253 0.000 0.745 134 L CB -0.563 41.369 42.059 -0.212 0.000 0.894 134 L HN 0.370 nan 8.230 nan 0.000 0.432 135 C N -0.477 118.543 119.300 -0.466 0.000 2.413 135 C HA -0.208 4.268 4.460 0.027 0.000 0.276 135 C C 2.636 176.964 174.990 -1.103 0.000 1.248 135 C CA 0.913 59.461 59.018 -0.783 0.000 1.742 135 C CB -0.807 26.291 27.740 -1.069 0.000 2.017 135 C HN 0.602 nan 8.230 nan 0.000 0.481 136 D N 0.821 120.575 120.400 -1.077 0.000 2.084 136 D HA -0.121 4.536 4.640 0.027 0.000 0.194 136 D C 2.293 178.381 176.300 -0.353 0.000 0.990 136 D CA 1.869 55.355 54.000 -0.858 0.000 0.826 136 D CB -0.185 40.457 40.800 -0.264 0.000 0.971 136 D HN 0.417 nan 8.370 nan 0.000 0.453 137 A N 1.095 123.785 122.820 -0.216 0.000 1.908 137 A HA -0.050 4.286 4.320 0.027 0.000 0.218 137 A C 2.459 179.990 177.584 -0.089 0.000 1.181 137 A CA 2.537 54.541 52.037 -0.055 0.000 0.627 137 A CB -0.888 18.051 19.000 -0.101 0.000 0.818 137 A HN 0.358 nan 8.150 nan 0.000 0.445 138 A N -0.303 122.386 122.820 -0.218 0.000 1.902 138 A HA -0.075 4.261 4.320 0.027 0.000 0.217 138 A C 2.151 179.611 177.584 -0.206 0.000 1.181 138 A CA 1.657 53.559 52.037 -0.227 0.000 0.623 138 A CB -0.506 18.319 19.000 -0.293 0.000 0.818 138 A HN 0.513 nan 8.150 nan 0.000 0.443 139 I N -1.610 118.821 120.570 -0.231 0.000 2.270 139 I HA -0.127 4.059 4.170 0.027 0.000 0.239 139 I C 2.728 178.782 176.117 -0.105 0.000 1.080 139 I CA 0.941 62.153 61.300 -0.147 0.000 1.383 139 I CB -0.286 37.659 38.000 -0.092 0.000 1.097 139 I HN 0.207 nan 8.210 nan 0.000 0.420 140 R N -0.416 120.016 120.500 -0.113 0.000 2.153 140 R HA -0.068 4.288 4.340 0.027 0.000 0.218 140 R C 1.276 177.334 176.300 -0.402 0.000 1.072 140 R CA 1.194 57.178 56.100 -0.193 0.000 0.990 140 R CB 0.019 30.232 30.300 -0.146 0.000 0.889 140 R HN 0.365 nan 8.270 nan 0.000 0.452 141 Y N -1.047 119.220 120.300 -0.054 0.000 2.500 141 Y HA 0.199 4.757 4.550 0.014 0.000 0.246 141 Y C 0.659 176.529 175.900 -0.050 0.000 1.146 141 Y CA -0.321 57.756 58.100 -0.039 0.000 1.230 141 Y CB 1.018 39.460 38.460 -0.031 0.000 1.214 141 Y HN -0.137 nan 8.280 nan 0.000 0.526 142 S N 1.823 117.535 115.700 0.019 0.000 3.631 142 S HA -0.228 4.259 4.470 0.027 0.000 0.366 142 S C -0.202 174.390 174.600 -0.013 0.000 0.993 142 S CA 0.482 58.666 58.200 -0.027 0.000 1.167 142 S CB -1.288 61.901 63.200 -0.017 0.000 0.909 142 S HN 0.552 nan 8.310 nan 0.000 0.478 143 D N 0.203 120.592 120.400 -0.018 0.000 2.371 143 D HA 0.326 4.982 4.640 0.027 0.000 0.256 143 D C 1.395 177.654 176.300 -0.068 0.000 1.193 143 D CA 0.823 54.804 54.000 -0.031 0.000 0.881 143 D CB 0.918 41.688 40.800 -0.050 0.000 1.143 143 D HN 0.465 nan 8.370 nan 0.000 0.473 144 G N 2.826 111.602 108.800 -0.039 0.000 2.403 144 G HA2 -0.196 3.781 3.960 0.027 0.000 0.216 144 G HA3 -0.196 3.781 3.960 0.027 0.000 0.216 144 G C 1.462 176.330 174.900 -0.053 0.000 1.154 144 G CA 0.655 45.740 45.100 -0.026 0.000 0.784 144 G HN 0.528 nan 8.290 nan 0.000 0.538 145 T N 1.742 116.246 114.554 -0.084 0.000 2.746 145 T HA -0.013 4.354 4.350 0.027 0.000 0.267 145 T C 2.815 177.392 174.700 -0.205 0.000 1.039 145 T CA 1.498 63.511 62.100 -0.145 0.000 1.142 145 T CB -0.342 68.416 68.868 -0.184 0.000 0.866 145 T HN 0.350 nan 8.240 nan 0.000 0.444 146 A N 1.403 124.099 122.820 -0.207 0.000 1.902 146 A HA 0.111 4.447 4.320 0.027 0.000 0.217 146 A C 2.631 180.106 177.584 -0.183 0.000 1.181 146 A CA 1.889 53.793 52.037 -0.223 0.000 0.623 146 A CB -1.072 17.802 19.000 -0.210 0.000 0.818 146 A HN 0.512 nan 8.150 nan 0.000 0.443 147 A N 0.204 122.930 122.820 -0.157 0.000 1.902 147 A HA -0.196 4.140 4.320 0.027 0.000 0.217 147 A C 1.932 179.490 177.584 -0.044 0.000 1.181 147 A CA 1.872 53.830 52.037 -0.132 0.000 0.623 147 A CB -0.629 18.288 19.000 -0.137 0.000 0.818 147 A HN 0.533 nan 8.150 nan 0.000 0.443 148 N N 0.193 118.869 118.700 -0.039 0.000 2.120 148 N HA -0.084 4.673 4.740 0.027 0.000 0.188 148 N C 1.586 177.066 175.510 -0.049 0.000 1.024 148 N CA 1.342 54.374 53.050 -0.030 0.000 0.852 148 N CB -0.518 37.947 38.487 -0.036 0.000 1.003 148 N HN 0.507 nan 8.380 nan 0.000 0.424 149 L N 0.249 121.415 121.223 -0.095 0.000 2.141 149 L HA -0.052 4.304 4.340 0.027 0.000 0.209 149 L C 2.039 178.873 176.870 -0.060 0.000 1.094 149 L CA 0.602 55.387 54.840 -0.091 0.000 0.763 149 L CB -0.274 41.686 42.059 -0.164 0.000 0.908 149 L HN 0.139 nan 8.230 nan 0.000 0.437 150 L N -0.871 120.309 121.223 -0.071 0.000 2.131 150 L HA -0.164 4.193 4.340 0.027 0.000 0.206 150 L C 2.446 179.316 176.870 -0.001 0.000 1.087 150 L CA 0.817 55.629 54.840 -0.047 0.000 0.767 150 L CB -0.298 41.707 42.059 -0.089 0.000 0.917 150 L HN 0.235 nan 8.230 nan 0.000 0.441 151 L N -0.169 121.057 121.223 0.006 0.000 2.012 151 L HA -0.224 4.133 4.340 0.027 0.000 0.210 151 L C 2.867 179.755 176.870 0.029 0.000 1.073 151 L CA 1.354 56.212 54.840 0.031 0.000 0.748 151 L CB -0.674 41.396 42.059 0.018 0.000 0.891 151 L HN 0.247 nan 8.230 nan 0.000 0.431 152 A N -0.452 122.376 122.820 0.015 0.000 1.972 152 A HA -0.291 4.045 4.320 0.027 0.000 0.219 152 A C 1.925 179.529 177.584 0.033 0.000 1.169 152 A CA 2.136 54.184 52.037 0.020 0.000 0.635 152 A CB -0.637 18.370 19.000 0.011 0.000 0.810 152 A HN 0.462 nan 8.150 nan 0.000 0.446 153 D N -0.810 119.614 120.400 0.039 0.000 2.097 153 D HA -0.139 4.518 4.640 0.027 0.000 0.195 153 D C 1.771 178.110 176.300 0.064 0.000 0.989 153 D CA 1.189 55.232 54.000 0.072 0.000 0.827 153 D CB -0.135 40.727 40.800 0.104 0.000 0.966 153 D HN 0.228 nan 8.370 nan 0.000 0.456 154 L N -0.096 121.161 121.223 0.056 0.000 2.042 154 L HA 0.111 4.468 4.340 0.027 0.000 0.210 154 L C 1.330 178.228 176.870 0.046 0.000 1.076 154 L CA 1.886 56.756 54.840 0.050 0.000 0.749 154 L CB -0.877 41.224 42.059 0.070 0.000 0.893 154 L HN 0.338 nan 8.230 nan 0.000 0.432 155 G N -2.262 106.566 108.800 0.046 0.000 2.681 155 G HA2 0.321 4.298 3.960 0.027 0.000 0.220 155 G HA3 0.321 4.298 3.960 0.027 0.000 0.220 155 G C 0.514 175.439 174.900 0.041 0.000 1.353 155 G CA -0.339 44.784 45.100 0.038 0.000 0.872 155 G HN 1.542 nan 8.290 nan 0.000 0.557 156 G N -1.156 107.664 108.800 0.033 0.000 2.741 156 G HA2 0.266 4.243 3.960 0.027 0.000 0.222 156 G HA3 0.266 4.243 3.960 0.027 0.000 0.222 156 G C -1.703 173.216 174.900 0.031 0.000 1.364 156 G CA 0.534 45.654 45.100 0.033 0.000 0.866 156 G HN 1.529 nan 8.290 nan 0.000 0.555 157 P HA 0.393 nan 4.420 nan 0.000 0.269 157 P C 1.015 178.331 177.300 0.026 0.000 1.217 157 P CA 1.812 64.927 63.100 0.025 0.000 0.783 157 P CB 0.268 31.983 31.700 0.025 0.000 0.898 158 G N 1.041 109.851 108.800 0.017 0.000 2.198 158 G HA2 -0.090 3.887 3.960 0.027 0.000 0.260 158 G HA3 -0.090 3.887 3.960 0.027 0.000 0.260 158 G C 0.861 175.763 174.900 0.004 0.000 1.025 158 G CA 0.632 45.738 45.100 0.010 0.000 0.769 158 G HN 1.085 nan 8.290 nan 0.000 0.507 159 G N -1.465 107.340 108.800 0.009 0.000 2.203 159 G HA2 0.250 4.227 3.960 0.027 0.000 0.263 159 G HA3 0.250 4.227 3.960 0.027 0.000 0.263 159 G C 1.826 176.735 174.900 0.014 0.000 1.012 159 G CA 1.018 46.123 45.100 0.007 0.000 0.749 159 G HN 2.677 nan 8.290 nan 0.000 0.512 160 G N -2.542 106.276 108.800 0.030 0.000 2.201 160 G HA2 -0.042 3.935 3.960 0.027 0.000 0.212 160 G HA3 -0.042 3.935 3.960 0.027 0.000 0.212 160 G C 1.502 176.453 174.900 0.086 0.000 0.994 160 G CA 1.351 46.485 45.100 0.056 0.000 0.644 160 G HN 2.031 nan 8.290 nan 0.000 0.508 161 T N -1.256 113.327 114.554 0.050 0.000 2.857 161 T HA 0.380 4.747 4.350 0.027 0.000 0.266 161 T C 2.526 177.309 174.700 0.137 0.000 1.048 161 T CA 2.003 64.139 62.100 0.060 0.000 1.139 161 T CB -0.323 68.532 68.868 -0.022 0.000 0.874 161 T HN 1.340 nan 8.240 nan 0.000 0.455 162 A N 2.007 124.884 122.820 0.095 0.000 1.902 162 A HA 0.345 4.681 4.320 0.027 0.000 0.217 162 A C 2.821 180.469 177.584 0.108 0.000 1.181 162 A CA 1.826 53.918 52.037 0.090 0.000 0.623 162 A CB -1.407 17.628 19.000 0.058 0.000 0.818 162 A HN 0.727 nan 8.150 nan 0.000 0.443 163 A N -1.206 121.683 122.820 0.115 0.000 1.933 163 A HA -0.026 4.311 4.320 0.027 0.000 0.218 163 A C 2.051 179.734 177.584 0.165 0.000 1.175 163 A CA 1.534 53.643 52.037 0.120 0.000 0.628 163 A CB -0.720 18.342 19.000 0.103 0.000 0.814 163 A HN 0.722 nan 8.150 nan 0.000 0.444 164 F N 1.412 121.401 119.950 0.066 0.000 2.095 164 F HA -0.178 4.366 4.527 0.028 0.000 0.298 164 F C 2.409 178.284 175.800 0.125 0.000 1.104 164 F CA 2.386 60.441 58.000 0.092 0.000 1.232 164 F CB -0.625 38.407 39.000 0.052 0.000 0.987 164 F HN 0.199 nan 8.300 nan 0.000 0.475 165 T N -0.014 114.633 114.554 0.155 0.000 2.788 165 T HA -0.110 4.256 4.350 0.027 0.000 0.268 165 T C 2.127 176.808 174.700 -0.032 0.000 1.044 165 T CA 1.330 63.461 62.100 0.052 0.000 1.139 165 T CB -1.175 67.782 68.868 0.149 0.000 0.867 165 T HN 0.493 nan 8.240 nan 0.000 0.454 166 G N -0.213 108.596 108.800 0.015 0.000 2.422 166 G HA2 -0.235 3.741 3.960 0.027 0.000 0.218 166 G HA3 -0.235 3.741 3.960 0.027 0.000 0.218 166 G C 1.324 176.208 174.900 -0.027 0.000 1.146 166 G CA 0.619 45.721 45.100 0.003 0.000 0.769 166 G HN 0.568 nan 8.290 nan 0.000 0.547 167 Y N 1.065 121.272 120.300 -0.155 0.000 2.128 167 Y HA -0.104 4.463 4.550 0.027 0.000 0.284 167 Y C 2.629 178.390 175.900 -0.232 0.000 1.154 167 Y CA 1.413 59.391 58.100 -0.203 0.000 1.149 167 Y CB -0.093 38.231 38.460 -0.227 0.000 0.976 167 Y HN 0.107 nan 8.280 nan 0.000 0.505 168 L N -0.314 120.704 121.223 -0.342 0.000 2.046 168 L HA -0.233 4.124 4.340 0.027 0.000 0.208 168 L C 2.576 179.301 176.870 -0.243 0.000 1.077 168 L CA 1.051 55.702 54.840 -0.317 0.000 0.747 168 L CB -0.623 41.316 42.059 -0.199 0.000 0.896 168 L HN 0.173 nan 8.230 nan 0.000 0.432 169 R N 0.388 120.784 120.500 -0.173 0.000 2.105 169 R HA -0.139 4.217 4.340 0.027 0.000 0.239 169 R C 2.543 178.748 176.300 -0.159 0.000 1.135 169 R CA 1.733 57.757 56.100 -0.127 0.000 0.967 169 R CB -1.005 29.249 30.300 -0.078 0.000 0.861 169 R HN 0.527 nan 8.270 nan 0.000 0.442 170 S N 0.507 116.077 115.700 -0.217 0.000 2.447 170 S HA -0.024 4.462 4.470 0.027 0.000 0.233 170 S C 1.823 176.268 174.600 -0.258 0.000 1.006 170 S CA 0.681 58.746 58.200 -0.225 0.000 0.957 170 S CB -0.226 62.824 63.200 -0.250 0.000 0.773 170 S HN 0.277 nan 8.310 nan 0.000 0.507 171 L N 0.765 121.798 121.223 -0.318 0.000 2.628 171 L HA 0.383 4.740 4.340 0.027 0.000 0.229 171 L C 1.717 178.488 176.870 -0.166 0.000 1.137 171 L CA 0.268 54.951 54.840 -0.263 0.000 0.909 171 L CB -0.509 41.351 42.059 -0.332 0.000 1.137 171 L HN 0.582 nan 8.230 nan 0.000 0.470 172 G N 0.288 109.000 108.800 -0.146 0.000 2.157 172 G HA2 -0.274 3.702 3.960 0.027 0.000 0.248 172 G HA3 -0.274 3.702 3.960 0.027 0.000 0.248 172 G C 0.021 174.855 174.900 -0.110 0.000 0.979 172 G CA 0.114 45.150 45.100 -0.108 0.000 0.650 172 G HN 0.390 nan 8.290 nan 0.000 0.529 173 D N 1.445 121.773 120.400 -0.120 0.000 2.393 173 D HA 0.459 5.115 4.640 0.027 0.000 0.232 173 D C 1.702 177.949 176.300 -0.088 0.000 1.192 173 D CA 0.517 54.453 54.000 -0.108 0.000 0.882 173 D CB 0.487 41.233 40.800 -0.090 0.000 1.038 173 D HN 0.294 nan 8.370 nan 0.000 0.499 174 T N 0.112 114.613 114.554 -0.089 0.000 3.163 174 T HA 0.126 4.493 4.350 0.027 0.000 0.252 174 T C 1.320 175.984 174.700 -0.060 0.000 1.056 174 T CA -0.121 61.939 62.100 -0.067 0.000 0.947 174 T CB 0.309 69.137 68.868 -0.066 0.000 1.016 174 T HN 0.145 nan 8.240 nan 0.000 0.554 175 V N 0.606 120.478 119.914 -0.070 0.000 2.743 175 V HA 0.184 4.320 4.120 0.027 0.000 0.237 175 V C 1.326 177.396 176.094 -0.040 0.000 1.113 175 V CA 0.324 62.582 62.300 -0.070 0.000 1.141 175 V CB 0.068 31.824 31.823 -0.112 0.000 0.873 175 V HN 0.426 nan 8.190 nan 0.000 0.486 176 S N 2.095 117.784 115.700 -0.019 0.000 2.579 176 S HA 0.461 4.948 4.470 0.027 0.000 0.275 176 S C -0.034 174.662 174.600 0.160 0.000 1.345 176 S CA -0.230 57.998 58.200 0.045 0.000 1.031 176 S CB 0.269 63.560 63.200 0.153 0.000 0.892 176 S HN 0.665 nan 8.310 nan 0.000 0.529 177 R N 0.322 120.982 120.500 0.268 0.000 2.566 177 R HA 0.665 5.022 4.340 0.027 0.000 0.271 177 R C -2.098 174.420 176.300 0.363 0.000 1.071 177 R CA -0.936 55.325 56.100 0.269 0.000 0.915 177 R CB 0.678 31.054 30.300 0.127 0.000 1.228 177 R HN 0.416 nan 8.270 nan 0.000 0.449 178 L N 1.994 123.390 121.223 0.288 0.000 2.322 178 L HA 0.469 4.826 4.340 0.027 0.000 0.281 178 L C -0.457 176.426 176.870 0.021 0.000 1.014 178 L CA 0.108 54.993 54.840 0.075 0.000 0.815 178 L CB 1.771 43.735 42.059 -0.158 0.000 1.247 178 L HN 0.861 nan 8.230 nan 0.000 0.421 179 D N 3.302 123.679 120.400 -0.038 0.000 2.480 179 D HA 0.339 4.995 4.640 0.027 0.000 0.243 179 D C -0.235 176.032 176.300 -0.055 0.000 1.120 179 D CA 0.351 54.338 54.000 -0.021 0.000 0.835 179 D CB 1.483 42.284 40.800 0.000 0.000 1.204 179 D HN 0.527 nan 8.370 nan 0.000 0.513 180 A N 1.136 123.889 122.820 -0.111 0.000 2.566 180 A HA 0.541 4.878 4.320 0.027 0.000 0.292 180 A C -0.485 176.990 177.584 -0.182 0.000 1.112 180 A CA -0.689 51.284 52.037 -0.107 0.000 0.707 180 A CB 1.949 20.908 19.000 -0.067 0.000 1.302 180 A HN 0.006 nan 8.150 nan 0.000 0.409 181 E N 0.517 120.642 120.200 -0.125 0.000 2.601 181 E HA 0.485 4.851 4.350 0.027 0.000 0.250 181 E C -0.891 175.659 176.600 -0.083 0.000 1.099 181 E CA -0.817 55.505 56.400 -0.130 0.000 0.968 181 E CB 0.506 30.165 29.700 -0.069 0.000 1.290 181 E HN 0.502 nan 8.360 nan 0.000 0.505 182 E N 1.092 121.274 120.200 -0.031 0.000 2.373 182 E HA 0.055 4.421 4.350 0.027 0.000 0.267 182 E C -1.610 174.994 176.600 0.005 0.000 1.032 182 E CA -1.640 54.765 56.400 0.007 0.000 0.889 182 E CB 1.007 30.732 29.700 0.042 0.000 0.984 182 E HN 0.416 nan 8.360 nan 0.000 0.425 183 P HA 0.062 nan 4.420 nan 0.000 0.255 183 P C 0.423 177.743 177.300 0.033 0.000 1.248 183 P CA 0.368 63.486 63.100 0.031 0.000 0.807 183 P CB 0.547 32.271 31.700 0.041 0.000 1.150 184 E N 0.831 121.042 120.200 0.019 0.000 2.204 184 E HA -0.142 4.225 4.350 0.027 0.000 0.195 184 E C 1.864 178.474 176.600 0.018 0.000 0.990 184 E CA 0.992 57.408 56.400 0.027 0.000 0.821 184 E CB -1.090 28.617 29.700 0.012 0.000 0.750 184 E HN 0.295 nan 8.360 nan 0.000 0.477 185 L N -0.501 120.705 121.223 -0.029 0.000 2.265 185 L HA -0.052 4.305 4.340 0.027 0.000 0.215 185 L C 1.133 178.011 176.870 0.014 0.000 1.117 185 L CA 1.585 56.389 54.840 -0.059 0.000 0.782 185 L CB -0.363 41.564 42.059 -0.221 0.000 0.914 185 L HN -0.005 nan 8.230 nan 0.000 0.441 186 N N 0.584 119.314 118.700 0.049 0.000 2.336 186 N HA 0.054 4.811 4.740 0.027 0.000 0.189 186 N C 1.219 176.798 175.510 0.114 0.000 1.113 186 N CA 0.365 53.463 53.050 0.081 0.000 0.858 186 N CB 0.183 38.709 38.487 0.064 0.000 0.970 186 N HN 0.563 nan 8.380 nan 0.000 0.471 187 R N 0.420 121.006 120.500 0.144 0.000 2.397 187 R HA 0.130 4.486 4.340 0.027 0.000 0.241 187 R C -0.448 176.026 176.300 0.290 0.000 0.914 187 R CA -0.254 56.002 56.100 0.260 0.000 1.071 187 R CB 0.597 31.053 30.300 0.259 0.000 1.116 187 R HN 0.125 nan 8.270 nan 0.000 0.524 188 D N 3.603 124.102 120.400 0.165 0.000 2.488 188 D HA 0.019 4.676 4.640 0.027 0.000 0.238 188 D C -2.105 174.222 176.300 0.046 0.000 1.138 188 D CA -0.702 53.356 54.000 0.096 0.000 0.873 188 D CB 0.664 41.486 40.800 0.037 0.000 1.183 188 D HN -0.011 nan 8.370 nan 0.000 0.458 189 P HA 0.153 nan 4.420 nan 0.000 0.272 189 P C -2.563 174.504 177.300 -0.388 0.000 1.230 189 P CA -1.218 61.714 63.100 -0.280 0.000 0.788 189 P CB -0.548 31.081 31.700 -0.118 0.000 0.949 190 P HA 0.051 nan 4.420 nan 0.000 0.264 190 P C 1.111 178.271 177.300 -0.232 0.000 1.183 190 P CA 1.437 64.311 63.100 -0.378 0.000 0.763 190 P CB -0.175 31.311 31.700 -0.357 0.000 0.807 191 G N 2.101 110.781 108.800 -0.200 0.000 2.284 191 G HA2 -0.241 3.735 3.960 0.027 0.000 0.247 191 G HA3 -0.241 3.735 3.960 0.027 0.000 0.247 191 G C 0.289 175.115 174.900 -0.123 0.000 1.012 191 G CA 0.034 45.039 45.100 -0.158 0.000 0.618 191 G HN 0.640 nan 8.290 nan 0.000 0.521 192 D N 1.332 121.664 120.400 -0.114 0.000 2.458 192 D HA 0.222 4.879 4.640 0.027 0.000 0.243 192 D C 1.389 177.649 176.300 -0.066 0.000 1.146 192 D CA 0.220 54.175 54.000 -0.075 0.000 0.877 192 D CB 0.478 41.243 40.800 -0.059 0.000 1.176 192 D HN 0.567 nan 8.370 nan 0.000 0.461 193 E N 2.600 122.770 120.200 -0.050 0.000 2.435 193 E HA -0.013 4.354 4.350 0.027 0.000 0.195 193 E C 0.362 176.953 176.600 -0.015 0.000 1.029 193 E CA 0.023 56.398 56.400 -0.043 0.000 0.865 193 E CB 0.404 30.080 29.700 -0.040 0.000 0.833 193 E HN 0.283 nan 8.360 nan 0.000 0.510 194 R N 1.954 122.451 120.500 -0.005 0.000 2.640 194 R HA -0.052 4.305 4.340 0.027 0.000 0.270 194 R C -0.099 176.223 176.300 0.037 0.000 1.024 194 R CA 0.390 56.500 56.100 0.016 0.000 1.085 194 R CB 0.166 30.472 30.300 0.010 0.000 0.963 194 R HN 0.075 nan 8.270 nan 0.000 0.426 195 D N 0.267 120.712 120.400 0.075 0.000 2.772 195 D HA -0.159 4.497 4.640 0.027 0.000 0.233 195 D C -0.195 176.227 176.300 0.203 0.000 1.143 195 D CA 1.779 55.868 54.000 0.148 0.000 0.700 195 D CB -1.080 39.754 40.800 0.057 0.000 1.076 195 D HN 0.729 nan 8.370 nan 0.000 0.430 196 T N -3.924 110.678 114.554 0.080 0.000 2.942 196 T HA 0.711 5.077 4.350 0.027 0.000 0.289 196 T C 0.147 174.594 174.700 -0.422 0.000 1.044 196 T CA -0.484 61.542 62.100 -0.123 0.000 1.023 196 T CB 3.378 72.194 68.868 -0.087 0.000 1.123 196 T HN 0.024 nan 8.240 nan 0.000 0.512 197 T N -0.074 114.133 114.554 -0.577 0.000 2.669 197 T HA 0.798 5.164 4.350 0.027 0.000 0.283 197 T C -0.979 173.597 174.700 -0.208 0.000 1.019 197 T CA -0.241 61.532 62.100 -0.545 0.000 1.039 197 T CB 1.446 69.726 68.868 -0.979 0.000 1.374 197 T HN 1.227 nan 8.240 nan 0.000 0.523 198 T N -0.449 114.024 114.554 -0.134 0.000 2.916 198 T HA 0.586 4.952 4.350 0.027 0.000 0.292 198 T C -2.321 172.361 174.700 -0.030 0.000 1.055 198 T CA -1.718 60.380 62.100 -0.003 0.000 1.009 198 T CB 1.450 70.311 68.868 -0.011 0.000 1.118 198 T HN 0.266 nan 8.240 nan 0.000 0.497 199 P HA -0.159 nan 4.420 nan 0.000 0.216 199 P C 1.226 178.526 177.300 0.001 0.000 1.150 199 P CA 1.328 64.412 63.100 -0.028 0.000 0.843 199 P CB -0.125 31.547 31.700 -0.047 0.000 0.787 200 H N -0.699 118.201 119.070 -0.283 0.000 2.293 200 H HA -0.092 4.480 4.556 0.027 0.000 0.300 200 H C 1.871 176.984 175.328 -0.358 0.000 1.082 200 H CA 1.209 56.844 56.048 -0.688 0.000 1.308 200 H CB -0.153 29.169 29.762 -0.733 0.000 1.375 200 H HN -0.003 nan 8.280 nan 0.000 0.495 201 A N 0.815 123.514 122.820 -0.202 0.000 1.877 201 A HA -0.154 4.183 4.320 0.027 0.000 0.216 201 A C 2.332 179.880 177.584 -0.060 0.000 1.186 201 A CA 1.554 53.476 52.037 -0.192 0.000 0.620 201 A CB -0.630 18.268 19.000 -0.169 0.000 0.822 201 A HN 0.500 nan 8.150 nan 0.000 0.443 202 I N -0.335 120.226 120.570 -0.014 0.000 2.439 202 I HA -0.060 4.126 4.170 0.027 0.000 0.251 202 I C 2.548 178.720 176.117 0.093 0.000 1.139 202 I CA 1.027 62.369 61.300 0.070 0.000 1.438 202 I CB -0.422 37.635 38.000 0.095 0.000 1.085 202 I HN 0.283 nan 8.210 nan 0.000 0.427 203 A N 0.368 123.252 122.820 0.106 0.000 1.908 203 A HA -0.173 4.164 4.320 0.027 0.000 0.218 203 A C 2.275 179.947 177.584 0.146 0.000 1.181 203 A CA 1.937 54.075 52.037 0.168 0.000 0.627 203 A CB -0.994 18.213 19.000 0.346 0.000 0.818 203 A HN 0.480 nan 8.150 nan 0.000 0.445 204 L N -0.696 120.601 121.223 0.124 0.000 2.109 204 L HA -0.118 4.238 4.340 0.027 0.000 0.207 204 L C 2.490 179.384 176.870 0.041 0.000 1.086 204 L CA 0.728 55.621 54.840 0.087 0.000 0.760 204 L CB -0.593 41.498 42.059 0.053 0.000 0.910 204 L HN 0.231 nan 8.230 nan 0.000 0.437 205 V N 0.058 119.991 119.914 0.032 0.000 2.261 205 V HA -0.298 3.839 4.120 0.027 0.000 0.246 205 V C 2.420 178.549 176.094 0.058 0.000 1.047 205 V CA 1.722 64.038 62.300 0.027 0.000 1.015 205 V CB -0.414 31.440 31.823 0.053 0.000 0.642 205 V HN 0.297 nan 8.190 nan 0.000 0.446 206 L N -0.052 121.222 121.223 0.085 0.000 2.046 206 L HA -0.216 4.140 4.340 0.027 0.000 0.208 206 L C 2.501 179.408 176.870 0.062 0.000 1.077 206 L CA 2.224 57.117 54.840 0.088 0.000 0.747 206 L CB -0.923 41.191 42.059 0.090 0.000 0.896 206 L HN 0.425 nan 8.230 nan 0.000 0.432 207 Q N -1.021 118.809 119.800 0.049 0.000 2.077 207 Q HA -0.299 4.058 4.340 0.027 0.000 0.206 207 Q C 2.219 178.235 176.000 0.027 0.000 0.989 207 Q CA 2.377 58.196 55.803 0.026 0.000 0.853 207 Q CB -0.121 28.637 28.738 0.035 0.000 0.907 207 Q HN 0.667 nan 8.270 nan 0.000 0.418 208 Q N -0.213 119.603 119.800 0.027 0.000 2.119 208 Q HA -0.123 4.233 4.340 0.027 0.000 0.201 208 Q C 2.243 178.268 176.000 0.041 0.000 0.972 208 Q CA 1.250 57.064 55.803 0.019 0.000 0.847 208 Q CB -0.006 28.726 28.738 -0.011 0.000 0.903 208 Q HN 0.431 nan 8.270 nan 0.000 0.433 209 L N -0.460 120.801 121.223 0.063 0.000 2.027 209 L HA -0.162 4.195 4.340 0.027 0.000 0.206 209 L C 2.208 179.138 176.870 0.100 0.000 1.074 209 L CA 0.926 55.825 54.840 0.099 0.000 0.745 209 L CB -0.311 41.825 42.059 0.129 0.000 0.898 209 L HN 0.098 nan 8.230 nan 0.000 0.433 210 V N -0.867 119.104 119.914 0.095 0.000 2.672 210 V HA -0.059 4.077 4.120 0.027 0.000 0.242 210 V C 1.994 178.158 176.094 0.117 0.000 1.059 210 V CA 0.900 63.271 62.300 0.119 0.000 1.081 210 V CB 0.307 32.212 31.823 0.136 0.000 0.752 210 V HN 0.275 nan 8.190 nan 0.000 0.472 211 L N -0.629 120.635 121.223 0.069 0.000 2.316 211 L HA 0.370 4.726 4.340 0.027 0.000 0.207 211 L C 1.633 178.529 176.870 0.044 0.000 1.070 211 L CA 0.831 55.703 54.840 0.053 0.000 0.820 211 L CB -0.467 41.581 42.059 -0.017 0.000 0.992 211 L HN 0.426 nan 8.230 nan 0.000 0.466 212 G N -0.789 108.032 108.800 0.036 0.000 2.574 212 G HA2 0.094 4.070 3.960 0.027 0.000 0.248 212 G HA3 0.094 4.070 3.960 0.027 0.000 0.248 212 G C 0.133 175.056 174.900 0.038 0.000 1.422 212 G CA -0.374 44.743 45.100 0.029 0.000 1.051 212 G HN 0.062 nan 8.290 nan 0.000 0.560 213 N N 0.066 118.784 118.700 0.031 0.000 2.275 213 N HA 0.186 4.943 4.740 0.027 0.000 0.236 213 N C 1.627 177.164 175.510 0.044 0.000 1.154 213 N CA 0.334 53.407 53.050 0.037 0.000 0.866 213 N CB 0.978 39.482 38.487 0.028 0.000 1.093 213 N HN 0.433 nan 8.380 nan 0.000 0.515 214 A N 0.353 123.198 122.820 0.042 0.000 1.940 214 A HA -0.028 4.309 4.320 0.027 0.000 0.219 214 A C 0.932 178.582 177.584 0.111 0.000 1.176 214 A CA 1.028 53.091 52.037 0.043 0.000 0.631 214 A CB -0.129 18.885 19.000 0.023 0.000 0.814 214 A HN 0.247 nan 8.150 nan 0.000 0.446 215 L N 0.055 121.350 121.223 0.121 0.000 2.334 215 L HA 0.390 4.747 4.340 0.027 0.000 0.273 215 L C -2.327 174.603 176.870 0.100 0.000 1.013 215 L CA -2.590 52.337 54.840 0.145 0.000 0.816 215 L CB 1.741 43.884 42.059 0.140 0.000 1.278 215 L HN 0.017 nan 8.230 nan 0.000 0.431 216 P HA 0.108 nan 4.420 nan 0.000 0.269 216 P C -2.336 174.989 177.300 0.041 0.000 1.215 216 P CA -1.288 61.846 63.100 0.056 0.000 0.780 216 P CB 0.138 31.865 31.700 0.045 0.000 0.898 217 P HA -0.245 nan 4.420 nan 0.000 0.216 217 P C 1.067 178.365 177.300 -0.002 0.000 1.154 217 P CA 1.878 64.985 63.100 0.013 0.000 0.865 217 P CB -0.186 31.517 31.700 0.005 0.000 0.789 218 D N -0.129 120.267 120.400 -0.006 0.000 2.117 218 D HA -0.173 4.483 4.640 0.027 0.000 0.198 218 D C 1.512 177.792 176.300 -0.033 0.000 0.982 218 D CA 1.534 55.519 54.000 -0.025 0.000 0.828 218 D CB -1.065 39.721 40.800 -0.022 0.000 0.967 218 D HN 0.182 nan 8.370 nan 0.000 0.464 219 K N -0.075 120.325 120.400 0.000 0.000 2.097 219 K HA -0.027 4.309 4.320 0.027 0.000 0.205 219 K C 2.392 179.006 176.600 0.022 0.000 1.050 219 K CA 0.668 56.967 56.287 0.018 0.000 0.938 219 K CB -0.035 32.503 32.500 0.063 0.000 0.718 219 K HN 0.070 nan 8.250 nan 0.000 0.442 220 R N 1.183 121.703 120.500 0.033 0.000 2.081 220 R HA -0.131 4.225 4.340 0.027 0.000 0.235 220 R C 2.203 178.506 176.300 0.005 0.000 1.131 220 R CA 1.437 57.563 56.100 0.043 0.000 0.960 220 R CB -0.207 30.124 30.300 0.052 0.000 0.856 220 R HN 0.194 nan 8.270 nan 0.000 0.436 221 A N 1.126 123.923 122.820 -0.039 0.000 1.902 221 A HA -0.117 4.219 4.320 0.027 0.000 0.217 221 A C 2.209 179.682 177.584 -0.186 0.000 1.181 221 A CA 1.065 53.047 52.037 -0.092 0.000 0.623 221 A CB -0.492 18.448 19.000 -0.099 0.000 0.818 221 A HN 0.335 nan 8.150 nan 0.000 0.443 222 L N -1.091 119.983 121.223 -0.248 0.000 2.012 222 L HA -0.218 4.139 4.340 0.027 0.000 0.210 222 L C 2.589 179.157 176.870 -0.504 0.000 1.073 222 L CA 1.557 56.065 54.840 -0.554 0.000 0.748 222 L CB -0.523 41.231 42.059 -0.509 0.000 0.891 222 L HN 0.512 nan 8.230 nan 0.000 0.431 223 L N -0.890 120.287 121.223 -0.076 0.000 2.027 223 L HA -0.172 4.185 4.340 0.027 0.000 0.206 223 L C 2.440 179.388 176.870 0.131 0.000 1.074 223 L CA 2.118 57.066 54.840 0.180 0.000 0.745 223 L CB -0.793 41.379 42.059 0.189 0.000 0.898 223 L HN 0.153 nan 8.230 nan 0.000 0.433 224 T N -0.293 114.293 114.554 0.052 0.000 2.684 224 T HA -0.171 4.196 4.350 0.027 0.000 0.267 224 T C 1.485 176.197 174.700 0.021 0.000 1.036 224 T CA 1.637 63.778 62.100 0.068 0.000 1.148 224 T CB -0.430 68.471 68.868 0.055 0.000 0.863 224 T HN 0.390 nan 8.240 nan 0.000 0.436 225 D N 0.059 120.405 120.400 -0.090 0.000 2.117 225 D HA -0.084 4.573 4.640 0.027 0.000 0.197 225 D C 1.885 178.162 176.300 -0.038 0.000 0.987 225 D CA 0.699 54.622 54.000 -0.128 0.000 0.829 225 D CB -0.257 40.387 40.800 -0.261 0.000 0.961 225 D HN 0.441 nan 8.370 nan 0.000 0.460 226 W N 0.840 122.142 121.300 0.003 0.000 2.335 226 W HA -0.041 4.634 4.660 0.026 0.000 0.311 226 W C 2.364 178.878 176.519 -0.008 0.000 1.213 226 W CA 0.600 57.942 57.345 -0.004 0.000 1.274 226 W CB -0.959 28.499 29.460 -0.004 0.000 1.148 226 W HN 0.097 nan 8.180 nan 0.000 0.498 227 M N -0.132 119.607 119.600 0.232 0.000 2.159 227 M HA -0.141 4.356 4.480 0.027 0.000 0.263 227 M C 2.296 178.658 176.300 0.103 0.000 1.063 227 M CA 1.878 57.264 55.300 0.144 0.000 1.110 227 M CB -0.826 31.861 32.600 0.144 0.000 1.374 227 M HN -0.094 nan 8.290 nan 0.000 0.411 228 A N 0.562 123.435 122.820 0.089 0.000 1.972 228 A HA -0.132 4.204 4.320 0.027 0.000 0.219 228 A C 2.014 179.621 177.584 0.039 0.000 1.169 228 A CA 1.437 53.505 52.037 0.052 0.000 0.635 228 A CB -0.478 18.524 19.000 0.003 0.000 0.810 228 A HN 0.489 nan 8.150 nan 0.000 0.446 229 R N -0.518 120.014 120.500 0.053 0.000 2.393 229 R HA 0.083 4.439 4.340 0.027 0.000 0.244 229 R C 0.098 176.399 176.300 0.002 0.000 0.920 229 R CA -0.232 55.892 56.100 0.040 0.000 1.076 229 R CB -0.177 30.168 30.300 0.075 0.000 1.119 229 R HN 0.497 nan 8.270 nan 0.000 0.524 230 N N 1.472 120.173 118.700 0.000 0.000 2.353 230 N HA -0.103 4.653 4.740 0.027 0.000 0.248 230 N C 0.974 176.413 175.510 -0.118 0.000 1.240 230 N CA 0.803 53.814 53.050 -0.064 0.000 0.862 230 N CB 1.017 39.489 38.487 -0.025 0.000 1.086 230 N HN 0.110 nan 8.380 nan 0.000 0.453 231 T N -1.930 112.480 114.554 -0.239 0.000 3.054 231 T HA 0.023 4.389 4.350 0.027 0.000 0.255 231 T C 1.221 175.836 174.700 -0.142 0.000 1.035 231 T CA 0.651 62.612 62.100 -0.231 0.000 0.941 231 T CB -0.476 68.128 68.868 -0.439 0.000 1.026 231 T HN 0.556 nan 8.240 nan 0.000 0.533 232 T N -2.262 112.222 114.554 -0.117 0.000 3.069 232 T HA 0.381 4.747 4.350 0.027 0.000 0.252 232 T C 1.716 176.401 174.700 -0.025 0.000 1.053 232 T CA 0.361 62.427 62.100 -0.057 0.000 0.964 232 T CB 0.055 68.896 68.868 -0.046 0.000 1.005 232 T HN 0.367 nan 8.240 nan 0.000 0.532 233 G N 0.144 108.931 108.800 -0.022 0.000 3.324 233 G HA2 0.516 4.493 3.960 0.027 0.000 0.251 233 G HA3 0.516 4.493 3.960 0.027 0.000 0.251 233 G C 1.387 176.293 174.900 0.010 0.000 1.072 233 G CA 0.246 45.345 45.100 -0.002 0.000 0.787 233 G HN 0.536 nan 8.290 nan 0.000 0.537 234 A N 1.190 124.015 122.820 0.008 0.000 2.024 234 A HA 0.016 4.352 4.320 0.027 0.000 0.220 234 A C 1.972 179.570 177.584 0.023 0.000 1.164 234 A CA 1.173 53.221 52.037 0.019 0.000 0.643 234 A CB -0.126 18.883 19.000 0.016 0.000 0.806 234 A HN 0.321 nan 8.150 nan 0.000 0.451 235 K N -1.061 119.349 120.400 0.016 0.000 2.437 235 K HA 0.207 4.544 4.320 0.027 0.000 0.205 235 K C 0.963 177.567 176.600 0.008 0.000 1.026 235 K CA -0.126 56.170 56.287 0.014 0.000 1.153 235 K CB 0.488 32.995 32.500 0.013 0.000 0.863 235 K HN 0.401 nan 8.250 nan 0.000 0.502 236 R N 0.048 120.556 120.500 0.013 0.000 2.366 236 R HA 0.353 4.710 4.340 0.027 0.000 0.113 236 R C 1.751 178.071 176.300 0.034 0.000 1.519 236 R CA -0.608 55.496 56.100 0.007 0.000 1.310 236 R CB -0.297 30.002 30.300 -0.001 0.000 1.109 236 R HN -0.105 nan 8.270 nan 0.000 0.432 237 I N 1.579 122.180 120.570 0.051 0.000 2.208 237 I HA -0.261 3.925 4.170 0.027 0.000 0.245 237 I C 2.642 178.866 176.117 0.178 0.000 1.097 237 I CA 1.262 62.633 61.300 0.117 0.000 1.363 237 I CB -0.249 37.800 38.000 0.081 0.000 1.051 237 I HN 0.296 nan 8.210 nan 0.000 0.413 238 R N 1.823 122.387 120.500 0.107 0.000 2.119 238 R HA -0.217 4.140 4.340 0.027 0.000 0.246 238 R C 2.100 178.470 176.300 0.116 0.000 1.146 238 R CA 2.095 58.262 56.100 0.112 0.000 0.962 238 R CB -0.732 29.610 30.300 0.070 0.000 0.863 238 R HN 0.396 nan 8.270 nan 0.000 0.442 239 A N -1.003 121.861 122.820 0.075 0.000 2.067 239 A HA 0.069 4.405 4.320 0.027 0.000 0.219 239 A C 2.172 179.765 177.584 0.015 0.000 1.158 239 A CA 1.325 53.387 52.037 0.042 0.000 0.661 239 A CB -0.779 18.234 19.000 0.022 0.000 0.801 239 A HN 0.538 nan 8.150 nan 0.000 0.452 240 G N -1.936 106.878 108.800 0.024 0.000 2.683 240 G HA2 0.314 4.291 3.960 0.027 0.000 0.213 240 G HA3 0.314 4.291 3.960 0.027 0.000 0.213 240 G C 0.178 174.886 174.900 -0.320 0.000 1.142 240 G CA -0.063 44.962 45.100 -0.126 0.000 0.793 240 G HN 0.301 nan 8.290 nan 0.000 0.534 241 F N 0.828 120.674 119.950 -0.172 0.000 2.450 241 F HA 0.477 5.018 4.527 0.024 0.000 0.332 241 F C -2.011 173.695 175.800 -0.157 0.000 1.093 241 F CA -2.531 55.292 58.000 -0.295 0.000 1.003 241 F CB 1.995 40.819 39.000 -0.292 0.000 1.151 241 F HN -0.183 nan 8.300 nan 0.000 0.474 242 P HA 0.091 nan 4.420 nan 0.000 0.269 242 P C 0.128 177.580 177.300 0.252 0.000 1.215 242 P CA 0.035 63.209 63.100 0.123 0.000 0.780 242 P CB 0.736 32.548 31.700 0.188 0.000 0.898 243 A N 2.638 125.569 122.820 0.185 0.000 1.997 243 A HA -0.239 4.098 4.320 0.027 0.000 0.221 243 A C 1.559 179.267 177.584 0.206 0.000 1.172 243 A CA 2.253 54.392 52.037 0.170 0.000 0.645 243 A CB -1.301 17.765 19.000 0.111 0.000 0.813 243 A HN 0.695 nan 8.150 nan 0.000 0.454 244 D N -2.508 118.041 120.400 0.248 0.000 2.363 244 D HA -0.027 4.629 4.640 0.027 0.000 0.226 244 D C -0.083 176.351 176.300 0.224 0.000 1.020 244 D CA -0.099 54.019 54.000 0.196 0.000 0.892 244 D CB -0.408 40.471 40.800 0.132 0.000 0.900 244 D HN 0.523 nan 8.370 nan 0.000 0.531 245 W N 1.924 123.302 121.300 0.130 0.000 2.351 245 W HA 0.346 5.023 4.660 0.028 0.000 0.311 245 W C 0.858 177.453 176.519 0.127 0.000 1.168 245 W CA -1.048 56.392 57.345 0.157 0.000 1.200 245 W CB 0.845 30.434 29.460 0.215 0.000 1.221 245 W HN -0.306 nan 8.180 nan 0.000 0.519 246 K N 2.575 123.173 120.400 0.331 0.000 2.298 246 K HA 0.434 4.770 4.320 0.027 0.000 0.280 246 K C -1.083 175.713 176.600 0.327 0.000 1.032 246 K CA -0.152 56.290 56.287 0.258 0.000 0.958 246 K CB 0.601 33.189 32.500 0.146 0.000 0.978 246 K HN 0.364 nan 8.250 nan 0.000 0.472 247 V N 6.733 126.775 119.914 0.214 0.000 2.531 247 V HA 0.405 4.541 4.120 0.027 0.000 0.301 247 V C -0.222 175.967 176.094 0.158 0.000 1.034 247 V CA -0.874 61.519 62.300 0.155 0.000 0.865 247 V CB 1.368 33.227 31.823 0.060 0.000 0.995 247 V HN 0.787 nan 8.190 nan 0.000 0.424 248 I N 2.336 123.022 120.570 0.193 0.000 2.646 248 I HA 0.960 5.146 4.170 0.027 0.000 0.299 248 I C -1.281 174.899 176.117 0.104 0.000 1.036 248 I CA -0.293 61.101 61.300 0.156 0.000 1.074 248 I CB 2.400 40.535 38.000 0.225 0.000 1.258 248 I HN 0.747 nan 8.210 nan 0.000 0.430 249 D N 3.727 124.174 120.400 0.078 0.000 2.639 249 D HA 0.433 5.089 4.640 0.027 0.000 0.271 249 D C -1.715 174.613 176.300 0.046 0.000 1.254 249 D CA -0.711 53.322 54.000 0.055 0.000 0.810 249 D CB 2.335 43.157 40.800 0.035 0.000 1.351 249 D HN 0.589 nan 8.370 nan 0.000 0.427 250 K N 0.372 120.796 120.400 0.041 0.000 2.565 250 K HA 0.458 4.794 4.320 0.027 0.000 0.249 250 K C -0.862 175.755 176.600 0.028 0.000 0.958 250 K CA -0.291 56.011 56.287 0.025 0.000 0.806 250 K CB 1.568 34.086 32.500 0.030 0.000 1.194 250 K HN 0.614 nan 8.250 nan 0.000 0.434 251 T N -0.108 114.454 114.554 0.013 0.000 2.881 251 T HA 0.858 5.224 4.350 0.027 0.000 0.278 251 T C 0.296 175.018 174.700 0.037 0.000 0.982 251 T CA -0.674 61.439 62.100 0.020 0.000 0.989 251 T CB 1.593 70.466 68.868 0.008 0.000 1.058 251 T HN 0.595 nan 8.240 nan 0.000 0.529 252 G N -0.302 108.527 108.800 0.049 0.000 2.706 252 G HA2 0.600 4.576 3.960 0.027 0.000 0.297 252 G HA3 0.600 4.576 3.960 0.027 0.000 0.297 252 G C -1.314 173.620 174.900 0.058 0.000 1.403 252 G CA -0.782 44.362 45.100 0.074 0.000 0.954 252 G HN 0.863 nan 8.290 nan 0.000 0.500 253 T N -0.353 114.236 114.554 0.059 0.000 2.993 253 T HA 0.835 5.202 4.350 0.027 0.000 0.312 253 T C 0.092 174.816 174.700 0.041 0.000 1.115 253 T CA 0.027 62.151 62.100 0.040 0.000 1.027 253 T CB 1.976 70.858 68.868 0.023 0.000 1.116 253 T HN 1.371 nan 8.240 nan 0.000 0.464 254 G N 0.985 109.800 108.800 0.025 0.000 2.634 254 G HA2 0.583 4.560 3.960 0.027 0.000 0.309 254 G HA3 0.583 4.560 3.960 0.027 0.000 0.309 254 G C -1.700 173.158 174.900 -0.071 0.000 1.299 254 G CA -0.751 44.348 45.100 -0.001 0.000 0.798 254 G HN 0.580 nan 8.290 nan 0.000 0.490 255 D N -0.953 119.349 120.400 -0.164 0.000 2.398 255 D HA 0.270 4.927 4.640 0.027 0.000 0.247 255 D C -0.065 176.129 176.300 -0.176 0.000 1.227 255 D CA 0.584 54.311 54.000 -0.455 0.000 0.980 255 D CB 0.505 40.661 40.800 -1.074 0.000 1.106 255 D HN 0.498 nan 8.370 nan 0.000 0.493 256 Y N -0.669 119.497 120.300 -0.223 0.000 4.177 256 Y HA -0.205 4.362 4.550 0.028 0.000 0.227 256 Y C 1.277 177.161 175.900 -0.026 0.000 1.154 256 Y CA 0.529 58.588 58.100 -0.067 0.000 1.887 256 Y CB -1.909 36.538 38.460 -0.021 0.000 1.594 256 Y HN 0.768 nan 8.280 nan 0.000 0.668 257 G N 0.359 109.179 108.800 0.033 0.000 2.221 257 G HA2 -0.359 3.617 3.960 0.027 0.000 0.265 257 G HA3 -0.359 3.617 3.960 0.027 0.000 0.265 257 G C 0.141 175.080 174.900 0.066 0.000 1.041 257 G CA 0.104 45.231 45.100 0.045 0.000 0.807 257 G HN 0.542 nan 8.290 nan 0.000 0.502 258 R N -0.008 120.533 120.500 0.068 0.000 2.347 258 R HA 0.576 4.933 4.340 0.027 0.000 0.304 258 R C 0.342 176.673 176.300 0.052 0.000 1.072 258 R CA 0.682 56.833 56.100 0.085 0.000 0.980 258 R CB 1.102 31.467 30.300 0.108 0.000 0.986 258 R HN 0.717 nan 8.270 nan 0.000 0.448 259 A N 4.088 126.932 122.820 0.040 0.000 2.414 259 A HA 0.421 4.757 4.320 0.027 0.000 0.286 259 A C -1.200 176.378 177.584 -0.010 0.000 1.073 259 A CA -1.024 51.019 52.037 0.010 0.000 0.727 259 A CB 0.983 19.973 19.000 -0.016 0.000 1.215 259 A HN 0.665 nan 8.150 nan 0.000 0.430 260 N N 1.131 119.833 118.700 0.004 0.000 2.362 260 N HA 0.721 5.477 4.740 0.027 0.000 0.299 260 N C -1.725 173.781 175.510 -0.007 0.000 1.170 260 N CA -0.385 52.656 53.050 -0.016 0.000 0.825 260 N CB 2.114 40.616 38.487 0.024 0.000 1.299 260 N HN 0.649 nan 8.380 nan 0.000 0.502 261 D N 0.373 120.763 120.400 -0.017 0.000 2.977 261 D HA 0.436 5.092 4.640 0.027 0.000 0.220 261 D C -1.151 175.155 176.300 0.010 0.000 1.267 261 D CA -0.489 53.513 54.000 0.004 0.000 0.884 261 D CB 1.342 42.142 40.800 -0.001 0.000 1.667 261 D HN 0.496 nan 8.370 nan 0.000 0.536 262 I N 0.090 120.680 120.570 0.034 0.000 2.465 262 I HA 0.982 5.168 4.170 0.027 0.000 0.291 262 I C -0.874 175.266 176.117 0.039 0.000 1.014 262 I CA -0.825 60.501 61.300 0.044 0.000 1.093 262 I CB 1.960 40.007 38.000 0.078 0.000 1.267 262 I HN 0.384 nan 8.210 nan 0.000 0.431 263 A N 5.039 127.871 122.820 0.020 0.000 2.556 263 A HA 0.866 5.202 4.320 0.027 0.000 0.294 263 A C -1.220 176.345 177.584 -0.033 0.000 1.091 263 A CA -0.688 51.350 52.037 0.002 0.000 0.704 263 A CB 2.056 21.037 19.000 -0.031 0.000 1.300 263 A HN 0.571 nan 8.150 nan 0.000 0.406 264 V N 1.052 120.941 119.914 -0.042 0.000 2.459 264 V HA 0.683 4.820 4.120 0.027 0.000 0.295 264 V C -0.036 175.930 176.094 -0.213 0.000 1.029 264 V CA -0.449 61.725 62.300 -0.211 0.000 0.874 264 V CB 1.222 32.855 31.823 -0.317 0.000 0.985 264 V HN 1.334 nan 8.190 nan 0.000 0.438 265 V N 0.711 120.421 119.914 -0.340 0.000 2.914 265 V HA 0.726 4.862 4.120 0.027 0.000 0.314 265 V C -1.482 174.569 176.094 -0.072 0.000 1.084 265 V CA -0.616 61.629 62.300 -0.091 0.000 0.963 265 V CB 2.581 34.190 31.823 -0.357 0.000 1.025 265 V HN 0.861 nan 8.190 nan 0.000 0.432 266 W N 2.592 123.983 121.300 0.151 0.000 2.683 266 W HA 0.552 5.227 4.660 0.025 0.000 0.329 266 W C 0.486 176.908 176.519 -0.161 0.000 1.037 266 W CA -0.213 57.156 57.345 0.039 0.000 1.232 266 W CB 2.463 31.902 29.460 -0.035 0.000 1.390 266 W HN 1.030 nan 8.180 nan 0.000 0.465 267 S N 2.459 117.946 115.700 -0.355 0.000 2.587 267 S HA 0.109 4.596 4.470 0.027 0.000 0.260 267 S C -1.573 172.630 174.600 -0.662 0.000 1.353 267 S CA -0.485 56.923 58.200 -1.321 0.000 0.995 267 S CB 0.929 63.571 63.200 -0.930 0.000 0.912 267 S HN 0.264 nan 8.310 nan 0.000 0.568 268 P HA 0.004 nan 4.420 nan 0.000 0.226 268 P C 0.894 178.089 177.300 -0.174 0.000 1.146 268 P CA 1.129 64.055 63.100 -0.290 0.000 0.773 268 P CB -0.378 31.199 31.700 -0.205 0.000 0.772 269 T N -6.000 108.445 114.554 -0.182 0.000 3.134 269 T HA 0.449 4.815 4.350 0.027 0.000 0.260 269 T C 1.319 175.988 174.700 -0.051 0.000 1.027 269 T CA 0.135 62.179 62.100 -0.094 0.000 0.913 269 T CB -0.492 68.334 68.868 -0.071 0.000 1.046 269 T HN 0.180 nan 8.240 nan 0.000 0.553 270 G N 0.960 109.745 108.800 -0.025 0.000 2.143 270 G HA2 -0.223 3.754 3.960 0.027 0.000 0.248 270 G HA3 -0.223 3.754 3.960 0.027 0.000 0.248 270 G C -0.034 174.962 174.900 0.159 0.000 0.991 270 G CA -0.101 45.062 45.100 0.107 0.000 0.689 270 G HN 0.677 nan 8.290 nan 0.000 0.522 271 V N 2.838 122.763 119.914 0.018 0.000 2.408 271 V HA 0.469 4.605 4.120 0.027 0.000 0.267 271 V C -1.183 174.741 176.094 -0.283 0.000 1.047 271 V CA -1.148 61.083 62.300 -0.115 0.000 0.937 271 V CB 1.430 33.185 31.823 -0.112 0.000 0.999 271 V HN 0.288 nan 8.190 nan 0.000 0.472 272 P HA 0.498 nan 4.420 nan 0.000 0.284 272 P C -1.683 175.100 177.300 -0.862 0.000 1.258 272 P CA -0.532 62.063 63.100 -0.841 0.000 0.824 272 P CB 1.187 32.318 31.700 -0.948 0.000 1.038 273 Y N -0.731 119.358 120.300 -0.352 0.000 2.534 273 Y HA 0.381 4.947 4.550 0.027 0.000 0.345 273 Y C -0.077 175.687 175.900 -0.227 0.000 1.031 273 Y CA -1.044 56.947 58.100 -0.182 0.000 1.022 273 Y CB 2.141 40.586 38.460 -0.025 0.000 1.292 273 Y HN 0.016 nan 8.280 nan 0.000 0.459 274 V N 3.568 123.487 119.914 0.007 0.000 2.472 274 V HA 0.617 4.753 4.120 0.027 0.000 0.290 274 V C -0.739 175.372 176.094 0.029 0.000 1.037 274 V CA -0.809 61.480 62.300 -0.018 0.000 0.908 274 V CB 1.567 33.393 31.823 0.005 0.000 0.985 274 V HN 0.531 nan 8.190 nan 0.000 0.454 275 V N 3.696 123.618 119.914 0.013 0.000 2.482 275 V HA 0.765 4.902 4.120 0.027 0.000 0.295 275 V C 0.056 176.170 176.094 0.034 0.000 1.026 275 V CA -0.573 61.746 62.300 0.031 0.000 0.856 275 V CB 1.641 33.484 31.823 0.034 0.000 1.001 275 V HN 0.970 nan 8.190 nan 0.000 0.424 276 A N 4.892 127.739 122.820 0.046 0.000 2.291 276 A HA 0.877 5.213 4.320 0.027 0.000 0.311 276 A C -0.830 176.723 177.584 -0.052 0.000 1.224 276 A CA -0.518 51.531 52.037 0.020 0.000 0.821 276 A CB 1.322 20.358 19.000 0.059 0.000 1.172 276 A HN 0.700 nan 8.150 nan 0.000 0.494 277 V N 4.080 123.940 119.914 -0.091 0.000 2.531 277 V HA 0.597 4.734 4.120 0.027 0.000 0.301 277 V C -0.167 175.792 176.094 -0.225 0.000 1.034 277 V CA -0.177 62.019 62.300 -0.174 0.000 0.865 277 V CB 1.396 33.140 31.823 -0.131 0.000 0.995 277 V HN 0.977 nan 8.190 nan 0.000 0.424 278 M N 4.006 123.360 119.600 -0.409 0.000 2.518 278 M HA 0.773 5.269 4.480 0.027 0.000 0.300 278 M C -0.608 175.376 176.300 -0.526 0.000 1.175 278 M CA -0.429 54.566 55.300 -0.509 0.000 0.890 278 M CB 2.630 34.740 32.600 -0.817 0.000 1.710 278 M HN 0.728 nan 8.290 nan 0.000 0.453 279 S N 0.695 116.302 115.700 -0.156 0.000 2.565 279 S HA 0.852 5.339 4.470 0.027 0.000 0.269 279 S C -1.957 172.763 174.600 0.200 0.000 1.153 279 S CA -0.895 57.346 58.200 0.069 0.000 0.835 279 S CB 2.530 65.719 63.200 -0.018 0.000 1.122 279 S HN 0.826 nan 8.310 nan 0.000 0.462 280 D N -0.466 120.074 120.400 0.233 0.000 2.583 280 D HA 0.559 5.215 4.640 0.027 0.000 0.248 280 D C -0.899 175.485 176.300 0.140 0.000 1.209 280 D CA -1.003 53.099 54.000 0.169 0.000 0.848 280 D CB 1.137 42.032 40.800 0.157 0.000 1.431 280 D HN 0.537 nan 8.370 nan 0.000 0.436 281 R N 0.570 121.149 120.500 0.130 0.000 2.881 281 R HA 0.499 4.855 4.340 0.027 0.000 0.331 281 R C 0.490 176.871 176.300 0.135 0.000 1.207 281 R CA -0.368 55.806 56.100 0.123 0.000 1.265 281 R CB 1.039 31.408 30.300 0.115 0.000 1.351 281 R HN 0.536 nan 8.270 nan 0.000 0.613 282 A N 0.640 123.539 122.820 0.133 0.000 2.032 282 A HA -0.129 4.207 4.320 0.027 0.000 0.221 282 A C 2.148 179.819 177.584 0.145 0.000 1.165 282 A CA 1.878 54.009 52.037 0.157 0.000 0.645 282 A CB -0.536 18.481 19.000 0.028 0.000 0.807 282 A HN 0.573 nan 8.150 nan 0.000 0.453 283 G N -0.758 108.102 108.800 0.101 0.000 2.501 283 G HA2 0.039 4.016 3.960 0.027 0.000 0.220 283 G HA3 0.039 4.016 3.960 0.027 0.000 0.220 283 G C 1.209 176.164 174.900 0.092 0.000 1.114 283 G CA 1.077 46.228 45.100 0.085 0.000 0.757 283 G HN 0.769 nan 8.290 nan 0.000 0.559 284 G N -0.667 108.196 108.800 0.106 0.000 3.042 284 G HA2 0.468 4.445 3.960 0.027 0.000 0.212 284 G HA3 0.468 4.445 3.960 0.027 0.000 0.212 284 G C 0.927 175.888 174.900 0.102 0.000 1.166 284 G CA 0.494 45.648 45.100 0.089 0.000 0.767 284 G HN 1.218 nan 8.290 nan 0.000 0.546 285 G N -0.662 108.238 108.800 0.167 0.000 2.725 285 G HA2 -0.310 3.667 3.960 0.027 0.000 0.220 285 G HA3 -0.310 3.667 3.960 0.027 0.000 0.220 285 G C 0.466 175.406 174.900 0.065 0.000 1.357 285 G CA 0.171 45.393 45.100 0.203 0.000 0.866 285 G HN 0.401 nan 8.290 nan 0.000 0.548 286 Y N 1.474 121.580 120.300 -0.323 0.000 2.207 286 Y HA -0.138 4.430 4.550 0.030 0.000 0.287 286 Y C 2.591 178.232 175.900 -0.433 0.000 1.156 286 Y CA 2.977 60.562 58.100 -0.858 0.000 1.182 286 Y CB 0.088 38.214 38.460 -0.557 0.000 0.979 286 Y HN 0.604 nan 8.280 nan 0.000 0.521 287 D N -0.004 120.349 120.400 -0.078 0.000 2.328 287 D HA 0.142 4.799 4.640 0.027 0.000 0.221 287 D C 0.555 176.821 176.300 -0.056 0.000 1.072 287 D CA 0.435 54.399 54.000 -0.060 0.000 0.850 287 D CB -0.842 39.980 40.800 0.036 0.000 0.922 287 D HN 0.285 nan 8.370 nan 0.000 0.516 288 A N 0.907 123.696 122.820 -0.052 0.000 2.565 288 A HA 0.034 4.371 4.320 0.027 0.000 0.237 288 A C 0.635 178.211 177.584 -0.013 0.000 1.053 288 A CA 0.002 52.039 52.037 -0.000 0.000 0.755 288 A CB 0.165 19.192 19.000 0.045 0.000 0.980 288 A HN 0.084 nan 8.150 nan 0.000 0.506 289 E N 2.578 122.787 120.200 0.014 0.000 2.324 289 E HA 0.197 4.563 4.350 0.027 0.000 0.271 289 E C -2.303 174.314 176.600 0.029 0.000 1.028 289 E CA -1.414 54.995 56.400 0.016 0.000 0.890 289 E CB 0.244 29.962 29.700 0.030 0.000 1.004 289 E HN 0.378 nan 8.360 nan 0.000 0.431 290 P HA 0.081 nan 4.420 nan 0.000 0.268 290 P C -0.396 176.920 177.300 0.026 0.000 1.205 290 P CA 0.075 63.187 63.100 0.019 0.000 0.771 290 P CB 0.602 32.307 31.700 0.007 0.000 0.858 291 R N 2.943 123.451 120.500 0.013 0.000 2.407 291 R HA 0.138 4.494 4.340 0.027 0.000 0.298 291 R C 0.764 177.017 176.300 -0.077 0.000 1.166 291 R CA -0.298 55.808 56.100 0.010 0.000 1.006 291 R CB 0.686 31.044 30.300 0.097 0.000 1.145 291 R HN 0.559 nan 8.270 nan 0.000 0.538 292 E N 1.390 121.567 120.200 -0.039 0.000 2.118 292 E HA -0.205 4.161 4.350 0.027 0.000 0.195 292 E C 1.640 178.186 176.600 -0.090 0.000 0.992 292 E CA 1.627 57.995 56.400 -0.053 0.000 0.804 292 E CB 0.166 29.857 29.700 -0.015 0.000 0.741 292 E HN 0.571 nan 8.360 nan 0.000 0.458 293 A N 1.619 124.401 122.820 -0.063 0.000 1.948 293 A HA -0.206 4.130 4.320 0.027 0.000 0.220 293 A C 2.208 179.644 177.584 -0.246 0.000 1.177 293 A CA 1.274 53.285 52.037 -0.044 0.000 0.636 293 A CB -0.571 18.515 19.000 0.144 0.000 0.815 293 A HN 0.251 nan 8.150 nan 0.000 0.449 294 L N -0.164 120.661 121.223 -0.663 0.000 2.012 294 L HA -0.147 4.209 4.340 0.027 0.000 0.210 294 L C 2.256 178.918 176.870 -0.345 0.000 1.073 294 L CA 1.874 56.188 54.840 -0.877 0.000 0.748 294 L CB -0.484 40.989 42.059 -0.976 0.000 0.891 294 L HN 0.424 nan 8.230 nan 0.000 0.431 295 L N -0.700 120.383 121.223 -0.234 0.000 2.056 295 L HA -0.125 4.231 4.340 0.027 0.000 0.207 295 L C 2.725 179.547 176.870 -0.079 0.000 1.078 295 L CA 1.040 55.801 54.840 -0.132 0.000 0.749 295 L CB -1.161 40.840 42.059 -0.097 0.000 0.901 295 L HN 0.377 nan 8.230 nan 0.000 0.433 296 A N 0.162 122.940 122.820 -0.071 0.000 1.883 296 A HA -0.224 4.112 4.320 0.027 0.000 0.217 296 A C 2.220 179.776 177.584 -0.047 0.000 1.186 296 A CA 1.739 53.753 52.037 -0.038 0.000 0.624 296 A CB -0.444 18.543 19.000 -0.021 0.000 0.822 296 A HN 0.447 nan 8.150 nan 0.000 0.444 297 E N -0.425 119.747 120.200 -0.047 0.000 2.072 297 E HA -0.110 4.257 4.350 0.027 0.000 0.191 297 E C 2.394 178.984 176.600 -0.016 0.000 0.985 297 E CA 0.920 57.307 56.400 -0.022 0.000 0.801 297 E CB -0.297 29.425 29.700 0.037 0.000 0.750 297 E HN 0.611 nan 8.360 nan 0.000 0.452 298 A N 1.733 124.555 122.820 0.004 0.000 1.877 298 A HA -0.125 4.212 4.320 0.027 0.000 0.216 298 A C 2.440 180.066 177.584 0.071 0.000 1.186 298 A CA 1.790 53.896 52.037 0.116 0.000 0.620 298 A CB -0.655 18.348 19.000 0.005 0.000 0.822 298 A HN 0.287 nan 8.150 nan 0.000 0.443 299 A N -0.976 121.837 122.820 -0.010 0.000 1.940 299 A HA -0.112 4.224 4.320 0.027 0.000 0.219 299 A C 2.284 179.698 177.584 -0.283 0.000 1.176 299 A CA 2.360 54.369 52.037 -0.046 0.000 0.631 299 A CB -1.305 17.727 19.000 0.054 0.000 0.814 299 A HN 0.449 nan 8.150 nan 0.000 0.446 300 T N -0.744 113.670 114.554 -0.232 0.000 2.746 300 T HA -0.192 4.174 4.350 0.027 0.000 0.267 300 T C 1.908 176.418 174.700 -0.317 0.000 1.039 300 T CA 1.568 63.482 62.100 -0.310 0.000 1.142 300 T CB -0.698 68.058 68.868 -0.188 0.000 0.866 300 T HN 0.600 nan 8.240 nan 0.000 0.444 301 C N 0.964 120.136 119.300 -0.213 0.000 2.432 301 C HA -0.024 4.453 4.460 0.027 0.000 0.277 301 C C 2.862 177.703 174.990 -0.250 0.000 1.249 301 C CA 0.178 59.053 59.018 -0.239 0.000 1.725 301 C CB -1.219 26.353 27.740 -0.279 0.000 2.028 301 C HN 0.360 nan 8.230 nan 0.000 0.477 302 V N 1.438 121.248 119.914 -0.174 0.000 2.295 302 V HA -0.234 3.902 4.120 0.027 0.000 0.246 302 V C 2.723 178.578 176.094 -0.399 0.000 1.049 302 V CA 2.312 64.510 62.300 -0.170 0.000 1.024 302 V CB -1.292 30.518 31.823 -0.021 0.000 0.648 302 V HN 0.610 nan 8.190 nan 0.000 0.447 303 A N 0.436 122.775 122.820 -0.801 0.000 1.933 303 A HA -0.090 4.246 4.320 0.027 0.000 0.218 303 A C 2.434 179.648 177.584 -0.616 0.000 1.175 303 A CA 1.884 53.220 52.037 -1.168 0.000 0.628 303 A CB -1.256 16.658 19.000 -1.810 0.000 0.814 303 A HN 0.540 nan 8.150 nan 0.000 0.444 304 G N -0.466 108.068 108.800 -0.443 0.000 2.476 304 G HA2 -0.199 3.777 3.960 0.027 0.000 0.218 304 G HA3 -0.199 3.777 3.960 0.027 0.000 0.218 304 G C 1.522 176.300 174.900 -0.203 0.000 1.164 304 G CA 1.397 46.333 45.100 -0.272 0.000 0.768 304 G HN 0.340 nan 8.290 nan 0.000 0.560 305 V N 0.750 120.537 119.914 -0.211 0.000 2.379 305 V HA -0.022 4.115 4.120 0.027 0.000 0.245 305 V C 2.783 178.803 176.094 -0.124 0.000 1.044 305 V CA 1.282 63.493 62.300 -0.148 0.000 1.036 305 V CB -0.228 31.513 31.823 -0.137 0.000 0.664 305 V HN 0.349 nan 8.190 nan 0.000 0.453 306 L N -0.328 120.785 121.223 -0.184 0.000 2.395 306 L HA 0.175 4.532 4.340 0.027 0.000 0.218 306 L C 1.450 178.372 176.870 0.086 0.000 1.130 306 L CA 0.317 55.061 54.840 -0.160 0.000 0.826 306 L CB -0.539 41.297 42.059 -0.371 0.000 0.941 306 L HN 0.320 nan 8.230 nan 0.000 0.451 307 A N 0.000 122.860 122.820 0.066 0.000 2.254 307 A HA 0.000 4.336 4.320 0.027 0.000 0.244 307 A CA 0.000 52.184 52.037 0.246 0.000 0.836 307 A CB 0.000 19.096 19.000 0.160 0.000 0.831 307 A HN 0.000 nan 8.150 nan 0.000 0.486