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 2dp6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDREAFVQTL TACRLCPRLV AWREEVVGRK RAFRGEPYWA RPVPGFGDPE DATA SEQUENCE ARILLFGLAP GAHGSNRTGR PFTGDASGAF LYPLLHEAGL SSKPESLPGD DATA SEQUENCE DLRLYGVYLT AAVRCAPPKN KPTPEELRAC ARWTEVELGL LPEVRVYVAL DATA SEQUENCE GRIALEALLA HFGLRKSAHP FRHGAHYPLP GGRHLLASYH VSRQNTQTGR DATA SEQUENCE LTREMFLEVL MEAKRLAGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 1 M CB 0.000 32.685 32.600 0.142 0.000 1.302 2 D N 1.019 121.481 120.400 0.102 0.000 2.478 2 D HA 0.359 5.005 4.640 0.009 0.000 0.269 2 D C 0.704 177.099 176.300 0.158 0.000 1.232 2 D CA -0.497 53.562 54.000 0.097 0.000 1.059 2 D CB 0.764 41.611 40.800 0.079 0.000 1.104 2 D HN 0.826 nan 8.370 nan 0.000 0.566 3 R N -0.484 120.109 120.500 0.155 0.000 2.096 3 R HA -0.184 4.161 4.340 0.009 0.000 0.235 3 R C 1.890 178.337 176.300 0.245 0.000 1.127 3 R CA 1.525 57.775 56.100 0.250 0.000 0.968 3 R CB -0.133 30.288 30.300 0.203 0.000 0.861 3 R HN 0.697 nan 8.270 nan 0.000 0.440 4 E N -0.228 120.065 120.200 0.156 0.000 2.085 4 E HA -0.211 4.144 4.350 0.009 0.000 0.194 4 E C 1.731 178.401 176.600 0.118 0.000 0.994 4 E CA 1.326 57.795 56.400 0.115 0.000 0.801 4 E CB -0.099 29.652 29.700 0.085 0.000 0.743 4 E HN 0.479 nan 8.360 nan 0.000 0.453 5 A N 0.605 123.513 122.820 0.148 0.000 1.930 5 A HA -0.160 4.165 4.320 0.009 0.000 0.217 5 A C 1.963 179.677 177.584 0.218 0.000 1.175 5 A CA 1.240 53.372 52.037 0.157 0.000 0.627 5 A CB -0.816 18.278 19.000 0.157 0.000 0.815 5 A HN 0.519 nan 8.150 nan 0.000 0.443 6 F N 1.077 121.104 119.950 0.129 0.000 2.075 6 F HA -0.159 4.374 4.527 0.009 0.000 0.297 6 F C 2.157 178.004 175.800 0.079 0.000 1.113 6 F CA 2.044 60.145 58.000 0.168 0.000 1.218 6 F CB -0.739 38.359 39.000 0.164 0.000 0.984 6 F HN 0.014 nan 8.300 nan 0.000 0.472 7 V N 0.954 120.695 119.914 -0.287 0.000 2.343 7 V HA -0.294 3.832 4.120 0.009 0.000 0.247 7 V C 2.584 178.531 176.094 -0.244 0.000 1.051 7 V CA 2.207 64.260 62.300 -0.411 0.000 1.036 7 V CB -0.865 30.880 31.823 -0.130 0.000 0.654 7 V HN 0.460 nan 8.190 nan 0.000 0.451 8 Q N 0.511 120.257 119.800 -0.089 0.000 2.020 8 Q HA -0.213 4.133 4.340 0.009 0.000 0.202 8 Q C 2.481 178.448 176.000 -0.054 0.000 0.982 8 Q CA 2.781 58.561 55.803 -0.038 0.000 0.838 8 Q CB -0.439 28.311 28.738 0.020 0.000 0.899 8 Q HN 0.827 nan 8.270 nan 0.000 0.423 9 T N -0.561 113.988 114.554 -0.007 0.000 2.857 9 T HA -0.137 4.219 4.350 0.009 0.000 0.266 9 T C 1.982 176.601 174.700 -0.136 0.000 1.048 9 T CA 1.127 63.275 62.100 0.079 0.000 1.139 9 T CB -0.501 68.564 68.868 0.327 0.000 0.874 9 T HN 0.207 nan 8.240 nan 0.000 0.455 10 L N 2.882 123.747 121.223 -0.595 0.000 2.017 10 L HA -0.052 4.293 4.340 0.009 0.000 0.208 10 L C 2.703 179.206 176.870 -0.613 0.000 1.073 10 L CA 2.677 56.789 54.840 -1.213 0.000 0.745 10 L CB -1.487 39.743 42.059 -1.380 0.000 0.894 10 L HN 0.550 nan 8.230 nan 0.000 0.432 11 T N -2.775 111.557 114.554 -0.370 0.000 2.929 11 T HA -0.069 4.287 4.350 0.009 0.000 0.271 11 T C 1.562 176.147 174.700 -0.191 0.000 1.085 11 T CA 0.912 62.886 62.100 -0.209 0.000 1.125 11 T CB -0.744 68.079 68.868 -0.075 0.000 0.874 11 T HN 0.423 nan 8.240 nan 0.000 0.494 12 A N -0.248 122.487 122.820 -0.143 0.000 2.308 12 A HA 0.389 4.714 4.320 0.009 0.000 0.217 12 A C 1.239 178.807 177.584 -0.028 0.000 1.216 12 A CA -0.398 51.594 52.037 -0.076 0.000 0.864 12 A CB -0.809 18.175 19.000 -0.027 0.000 0.902 12 A HN 0.653 nan 8.150 nan 0.000 0.499 13 C N 0.777 120.055 119.300 -0.036 0.000 2.653 13 C HA 0.475 4.940 4.460 0.009 0.000 0.421 13 C C 1.133 176.150 174.990 0.046 0.000 1.334 13 C CA -0.040 59.029 59.018 0.085 0.000 1.885 13 C CB -0.748 27.084 27.740 0.154 0.000 2.645 13 C HN 0.582 nan 8.230 nan 0.000 0.601 14 R N 4.466 125.014 120.500 0.080 0.000 2.617 14 R HA 0.167 4.513 4.340 0.009 0.000 0.432 14 R C 0.957 177.298 176.300 0.068 0.000 1.018 14 R CA -0.259 55.870 56.100 0.048 0.000 1.077 14 R CB 0.088 30.401 30.300 0.021 0.000 1.394 14 R HN 0.718 nan 8.270 nan 0.000 0.608 15 L N -0.070 121.217 121.223 0.107 0.000 2.141 15 L HA -0.036 4.310 4.340 0.009 0.000 0.209 15 L C 0.520 177.431 176.870 0.069 0.000 1.094 15 L CA 0.900 55.797 54.840 0.094 0.000 0.763 15 L CB 0.018 42.152 42.059 0.126 0.000 0.908 15 L HN 0.243 nan 8.230 nan 0.000 0.437 16 C N 1.313 120.655 119.300 0.070 0.000 2.176 16 C HA 0.229 4.695 4.460 0.009 0.000 0.329 16 C C -0.478 174.537 174.990 0.042 0.000 1.113 16 C CA -1.428 57.621 59.018 0.052 0.000 1.562 16 C CB 0.170 27.945 27.740 0.057 0.000 2.040 16 C HN 0.226 nan 8.230 nan 0.000 0.460 17 P HA -0.210 nan 4.420 nan 0.000 0.216 17 P C 1.592 178.915 177.300 0.038 0.000 1.150 17 P CA 1.412 64.530 63.100 0.030 0.000 0.843 17 P CB 0.277 31.991 31.700 0.022 0.000 0.787 18 R N -0.030 120.490 120.500 0.034 0.000 2.092 18 R HA -0.031 4.315 4.340 0.009 0.000 0.231 18 R C 2.495 178.845 176.300 0.084 0.000 1.119 18 R CA 1.038 57.163 56.100 0.040 0.000 0.970 18 R CB -0.503 29.795 30.300 -0.003 0.000 0.864 18 R HN 0.198 nan 8.270 nan 0.000 0.440 19 L N -0.345 120.921 121.223 0.072 0.000 2.209 19 L HA -0.032 4.313 4.340 0.009 0.000 0.207 19 L C 2.312 179.243 176.870 0.100 0.000 1.094 19 L CA 0.333 55.238 54.840 0.108 0.000 0.790 19 L CB -0.264 41.837 42.059 0.071 0.000 0.932 19 L HN 0.013 nan 8.230 nan 0.000 0.447 20 V N 0.677 120.626 119.914 0.058 0.000 2.407 20 V HA -0.285 3.840 4.120 0.009 0.000 0.248 20 V C 2.775 178.885 176.094 0.026 0.000 1.055 20 V CA 1.924 64.238 62.300 0.022 0.000 1.049 20 V CB -0.744 31.085 31.823 0.011 0.000 0.662 20 V HN 0.467 nan 8.190 nan 0.000 0.455 21 A N -0.822 122.036 122.820 0.063 0.000 1.854 21 A HA -0.215 4.110 4.320 0.009 0.000 0.214 21 A C 2.179 179.824 177.584 0.103 0.000 1.192 21 A CA 1.522 53.601 52.037 0.069 0.000 0.611 21 A CB -0.833 18.221 19.000 0.091 0.000 0.832 21 A HN 0.705 nan 8.150 nan 0.000 0.442 22 W N 2.272 123.549 121.300 -0.039 0.000 2.338 22 W HA -0.245 4.421 4.660 0.010 0.000 0.304 22 W C 2.479 178.966 176.519 -0.053 0.000 1.212 22 W CA 2.149 59.469 57.345 -0.043 0.000 1.264 22 W CB -0.122 29.316 29.460 -0.037 0.000 1.142 22 W HN 0.551 nan 8.180 nan 0.000 0.512 23 R N 0.485 120.999 120.500 0.023 0.000 2.159 23 R HA -0.218 4.127 4.340 0.009 0.000 0.237 23 R C 1.691 177.886 176.300 -0.175 0.000 1.131 23 R CA 1.975 58.026 56.100 -0.083 0.000 0.982 23 R CB -0.681 29.608 30.300 -0.019 0.000 0.868 23 R HN 0.136 nan 8.270 nan 0.000 0.453 24 E N 1.335 121.431 120.200 -0.173 0.000 2.251 24 E HA -0.119 4.237 4.350 0.009 0.000 0.194 24 E C 1.794 178.233 176.600 -0.268 0.000 0.964 24 E CA 0.894 57.177 56.400 -0.194 0.000 0.868 24 E CB 0.055 29.674 29.700 -0.135 0.000 0.828 24 E HN 0.387 nan 8.360 nan 0.000 0.481 25 E N 0.373 120.396 120.200 -0.295 0.000 2.130 25 E HA -0.170 4.185 4.350 0.009 0.000 0.196 25 E C 1.884 178.185 176.600 -0.498 0.000 0.998 25 E CA 2.014 58.203 56.400 -0.353 0.000 0.806 25 E CB -0.390 29.111 29.700 -0.332 0.000 0.738 25 E HN 0.255 nan 8.360 nan 0.000 0.459 26 V N -1.372 118.128 119.914 -0.690 0.000 3.217 26 V HA 0.108 4.234 4.120 0.009 0.000 0.264 26 V C 1.061 176.913 176.094 -0.402 0.000 1.135 26 V CA 0.321 62.268 62.300 -0.587 0.000 1.142 26 V CB -0.521 30.869 31.823 -0.722 0.000 0.754 26 V HN 0.020 nan 8.190 nan 0.000 0.484 27 V N 2.843 122.431 119.914 -0.544 0.000 2.493 27 V HA 0.494 4.619 4.120 0.009 0.000 0.292 27 V C 1.692 177.485 176.094 -0.502 0.000 1.016 27 V CA 1.273 63.056 62.300 -0.862 0.000 1.097 27 V CB -0.533 30.896 31.823 -0.655 0.000 0.947 27 V HN 0.923 nan 8.190 nan 0.000 0.479 28 G N 4.798 113.334 108.800 -0.439 0.000 2.199 28 G HA2 -0.274 3.691 3.960 0.009 0.000 0.254 28 G HA3 -0.274 3.691 3.960 0.009 0.000 0.254 28 G C 0.961 175.807 174.900 -0.090 0.000 0.982 28 G CA 0.427 45.431 45.100 -0.159 0.000 0.632 28 G HN 0.637 nan 8.290 nan 0.000 0.529 29 R N 0.153 120.610 120.500 -0.073 0.000 2.275 29 R HA 0.118 4.464 4.340 0.009 0.000 0.199 29 R C 1.186 177.445 176.300 -0.069 0.000 0.989 29 R CA 0.886 56.963 56.100 -0.039 0.000 1.016 29 R CB 0.166 30.456 30.300 -0.017 0.000 0.918 29 R HN 0.354 nan 8.270 nan 0.000 0.473 30 K N 1.334 121.631 120.400 -0.171 0.000 2.293 30 K HA 0.122 4.448 4.320 0.009 0.000 0.267 30 K C 0.808 177.291 176.600 -0.195 0.000 1.010 30 K CA -0.396 55.705 56.287 -0.310 0.000 0.875 30 K CB 1.329 33.371 32.500 -0.764 0.000 1.106 30 K HN -0.164 nan 8.250 nan 0.000 0.450 31 R N 3.300 123.693 120.500 -0.178 0.000 2.134 31 R HA -0.261 4.085 4.340 0.009 0.000 0.248 31 R C 1.557 177.729 176.300 -0.214 0.000 1.143 31 R CA 2.360 58.367 56.100 -0.153 0.000 0.957 31 R CB -0.393 29.828 30.300 -0.132 0.000 0.867 31 R HN 0.811 nan 8.270 nan 0.000 0.441 32 A N -0.319 122.261 122.820 -0.400 0.000 2.032 32 A HA -0.146 4.179 4.320 0.009 0.000 0.221 32 A C 1.286 178.531 177.584 -0.566 0.000 1.165 32 A CA 1.364 53.042 52.037 -0.598 0.000 0.645 32 A CB -0.313 18.104 19.000 -0.973 0.000 0.807 32 A HN 0.445 nan 8.150 nan 0.000 0.453 33 F N -1.210 118.738 119.950 -0.004 0.000 2.688 33 F HA 0.324 4.856 4.527 0.009 0.000 0.310 33 F C 0.777 176.648 175.800 0.118 0.000 1.098 33 F CA -0.885 57.155 58.000 0.067 0.000 1.228 33 F CB -0.202 38.871 39.000 0.122 0.000 1.042 33 F HN 0.053 nan 8.300 nan 0.000 0.557 34 R N 0.695 121.288 120.500 0.155 0.000 2.585 34 R HA 0.362 4.707 4.340 0.009 0.000 0.275 34 R C 1.394 177.755 176.300 0.103 0.000 1.018 34 R CA 1.421 57.582 56.100 0.101 0.000 1.072 34 R CB 0.050 30.361 30.300 0.018 0.000 0.953 34 R HN 0.503 nan 8.270 nan 0.000 0.419 35 G N 2.392 111.247 108.800 0.091 0.000 2.217 35 G HA2 -0.270 3.695 3.960 0.009 0.000 0.246 35 G HA3 -0.270 3.695 3.960 0.009 0.000 0.246 35 G C -0.181 174.784 174.900 0.108 0.000 0.990 35 G CA 0.270 45.414 45.100 0.074 0.000 0.627 35 G HN 0.636 nan 8.290 nan 0.000 0.522 36 E N 1.917 122.226 120.200 0.182 0.000 2.319 36 E HA 0.446 4.802 4.350 0.009 0.000 0.268 36 E C -2.120 174.613 176.600 0.223 0.000 1.050 36 E CA -1.552 54.953 56.400 0.175 0.000 0.878 36 E CB 1.121 30.927 29.700 0.176 0.000 1.066 36 E HN 0.241 nan 8.360 nan 0.000 0.406 37 P HA 0.068 nan 4.420 nan 0.000 0.276 37 P C -1.376 176.033 177.300 0.182 0.000 1.230 37 P CA 0.238 63.427 63.100 0.149 0.000 0.776 37 P CB 0.393 32.138 31.700 0.075 0.000 0.888 38 Y N 0.558 120.865 120.300 0.012 0.000 2.393 38 Y HA 0.149 4.705 4.550 0.009 0.000 0.341 38 Y C 1.457 177.402 175.900 0.076 0.000 0.988 38 Y CA -0.812 57.302 58.100 0.023 0.000 1.078 38 Y CB 2.029 40.484 38.460 -0.009 0.000 1.203 38 Y HN 0.535 nan 8.280 nan 0.000 0.453 39 W N 3.527 124.823 121.300 -0.006 0.000 2.355 39 W HA -0.167 4.498 4.660 0.009 0.000 0.309 39 W C 1.018 177.533 176.519 -0.007 0.000 1.206 39 W CA 1.634 58.956 57.345 -0.038 0.000 1.284 39 W CB -0.044 29.361 29.460 -0.092 0.000 1.145 39 W HN 0.766 nan 8.180 nan 0.000 0.502 40 A N 2.046 124.887 122.820 0.036 0.000 2.511 40 A HA -0.267 4.059 4.320 0.009 0.000 0.297 40 A C -0.017 177.354 177.584 -0.354 0.000 1.476 40 A CA 1.962 53.934 52.037 -0.109 0.000 0.757 40 A CB -1.740 17.210 19.000 -0.083 0.000 1.072 40 A HN 0.595 nan 8.150 nan 0.000 0.413 41 R N -1.649 118.528 120.500 -0.539 0.000 2.766 41 R HA 0.530 4.875 4.340 0.009 0.000 0.270 41 R C -3.133 173.037 176.300 -0.217 0.000 1.035 41 R CA -2.132 53.598 56.100 -0.617 0.000 0.911 41 R CB 1.287 30.803 30.300 -1.307 0.000 1.243 41 R HN 0.118 nan 8.270 nan 0.000 0.460 42 P HA 0.016 nan 4.420 nan 0.000 0.266 42 P C -0.992 176.447 177.300 0.231 0.000 1.195 42 P CA -0.093 63.000 63.100 -0.012 0.000 0.768 42 P CB 0.523 32.116 31.700 -0.179 0.000 0.838 43 V N 6.368 126.365 119.914 0.138 0.000 2.364 43 V HA 0.273 4.398 4.120 0.009 0.000 0.272 43 V C -1.978 174.114 176.094 -0.002 0.000 1.036 43 V CA -1.698 60.660 62.300 0.095 0.000 0.880 43 V CB 0.962 32.786 31.823 0.002 0.000 0.991 43 V HN 0.536 nan 8.190 nan 0.000 0.460 44 P HA 0.289 nan 4.420 nan 0.000 0.277 44 P C 0.408 177.765 177.300 0.095 0.000 1.240 44 P CA 0.044 63.138 63.100 -0.009 0.000 0.798 44 P CB 0.715 32.365 31.700 -0.084 0.000 0.979 45 G N 0.936 109.906 108.800 0.283 0.000 2.636 45 G HA2 0.365 4.331 3.960 0.009 0.000 0.246 45 G HA3 0.365 4.331 3.960 0.009 0.000 0.246 45 G C -1.408 173.453 174.900 -0.065 0.000 1.216 45 G CA 0.032 45.200 45.100 0.113 0.000 0.854 45 G HN 0.438 nan 8.290 nan 0.000 0.572 46 F N -0.031 119.546 119.950 -0.621 0.000 2.578 46 F HA 0.668 5.200 4.527 0.009 0.000 0.311 46 F C 0.336 175.824 175.800 -0.521 0.000 1.094 46 F CA 0.659 58.419 58.000 -0.400 0.000 0.923 46 F CB 1.950 40.844 39.000 -0.177 0.000 1.230 46 F HN 1.201 nan 8.300 nan 0.000 0.450 47 G N 3.622 111.875 108.800 -0.913 0.000 2.325 47 G HA2 0.071 4.037 3.960 0.009 0.000 0.285 47 G HA3 0.071 4.037 3.960 0.009 0.000 0.285 47 G C -1.889 172.947 174.900 -0.106 0.000 1.303 47 G CA -0.891 43.910 45.100 -0.499 0.000 0.970 47 G HN 0.707 nan 8.290 nan 0.000 0.490 48 D N 1.576 121.998 120.400 0.035 0.000 2.346 48 D HA 0.356 5.001 4.640 0.009 0.000 0.260 48 D C -0.345 176.030 176.300 0.126 0.000 1.252 48 D CA -1.549 52.494 54.000 0.072 0.000 0.895 48 D CB 1.498 42.343 40.800 0.076 0.000 1.097 48 D HN 0.088 nan 8.370 nan 0.000 0.489 49 P HA -0.098 nan 4.420 nan 0.000 0.225 49 P C 0.359 177.639 177.300 -0.033 0.000 1.148 49 P CA 0.748 63.847 63.100 -0.001 0.000 0.779 49 P CB 0.544 32.252 31.700 0.013 0.000 0.780 50 E N -0.355 119.846 120.200 0.003 0.000 2.437 50 E HA 0.266 4.621 4.350 0.009 0.000 0.195 50 E C 0.590 177.193 176.600 0.004 0.000 1.029 50 E CA -0.486 55.913 56.400 -0.002 0.000 0.948 50 E CB 0.102 29.808 29.700 0.011 0.000 1.082 50 E HN 0.152 nan 8.360 nan 0.000 0.456 51 A N 0.908 123.734 122.820 0.010 0.000 2.531 51 A HA 0.041 4.367 4.320 0.009 0.000 0.236 51 A C 1.167 178.740 177.584 -0.018 0.000 1.062 51 A CA 0.237 52.288 52.037 0.024 0.000 0.760 51 A CB 0.350 19.396 19.000 0.076 0.000 0.995 51 A HN 0.171 nan 8.150 nan 0.000 0.501 52 R N 0.794 121.287 120.500 -0.012 0.000 2.308 52 R HA 0.283 4.628 4.340 0.009 0.000 0.202 52 R C -0.423 175.838 176.300 -0.065 0.000 0.898 52 R CA 0.415 56.494 56.100 -0.035 0.000 1.046 52 R CB 0.171 30.465 30.300 -0.011 0.000 1.026 52 R HN 0.740 nan 8.270 nan 0.000 0.512 53 I N 1.527 122.074 120.570 -0.039 0.000 2.436 53 I HA 0.256 4.432 4.170 0.009 0.000 0.289 53 I C -1.213 174.901 176.117 -0.005 0.000 1.010 53 I CA -1.126 60.150 61.300 -0.039 0.000 1.098 53 I CB 2.245 40.245 38.000 -0.001 0.000 1.266 53 I HN -0.136 nan 8.210 nan 0.000 0.434 54 L N 7.748 128.947 121.223 -0.039 0.000 2.325 54 L HA 0.554 4.899 4.340 0.009 0.000 0.281 54 L C -1.256 175.740 176.870 0.209 0.000 1.004 54 L CA -0.179 54.718 54.840 0.094 0.000 0.823 54 L CB 1.274 43.328 42.059 -0.007 0.000 1.236 54 L HN 0.448 nan 8.230 nan 0.000 0.415 55 L N 5.557 126.949 121.223 0.282 0.000 2.265 55 L HA 0.382 4.728 4.340 0.009 0.000 0.289 55 L C -1.030 176.125 176.870 0.475 0.000 1.033 55 L CA -0.321 54.714 54.840 0.325 0.000 0.814 55 L CB 1.089 43.290 42.059 0.237 0.000 1.203 55 L HN 0.549 nan 8.230 nan 0.000 0.423 56 F N 2.623 122.754 119.950 0.300 0.000 2.361 56 F HA 0.604 5.136 4.527 0.008 0.000 0.364 56 F C 0.758 176.757 175.800 0.331 0.000 1.117 56 F CA -0.635 57.546 58.000 0.302 0.000 1.071 56 F CB 1.225 40.395 39.000 0.283 0.000 1.188 56 F HN 0.408 nan 8.300 nan 0.000 0.464 57 G N 4.838 113.685 108.800 0.078 0.000 2.510 57 G HA2 0.239 4.204 3.960 0.009 0.000 0.280 57 G HA3 0.239 4.204 3.960 0.009 0.000 0.280 57 G C 0.382 175.237 174.900 -0.075 0.000 1.386 57 G CA -0.459 44.741 45.100 0.166 0.000 1.047 57 G HN 0.749 nan 8.290 nan 0.000 0.527 58 L N -1.164 120.083 121.223 0.042 0.000 2.187 58 L HA 0.584 4.930 4.340 0.009 0.000 0.197 58 L C 1.070 177.858 176.870 -0.136 0.000 1.090 58 L CA 1.291 56.082 54.840 -0.082 0.000 0.781 58 L CB 0.116 42.082 42.059 -0.156 0.000 0.956 58 L HN 0.722 nan 8.230 nan 0.000 0.463 59 A N -1.570 121.172 122.820 -0.129 0.000 2.515 59 A HA 0.575 4.901 4.320 0.009 0.000 0.292 59 A C -2.744 174.767 177.584 -0.122 0.000 1.065 59 A CA -0.843 51.124 52.037 -0.116 0.000 0.641 59 A CB -0.056 18.901 19.000 -0.072 0.000 1.306 59 A HN 0.004 nan 8.150 nan 0.000 0.441 60 P HA 0.409 nan 4.420 nan 0.000 0.271 60 P C 0.249 177.528 177.300 -0.035 0.000 1.216 60 P CA 0.432 63.483 63.100 -0.081 0.000 0.776 60 P CB 0.810 32.494 31.700 -0.026 0.000 0.881 61 G N 1.408 110.186 108.800 -0.037 0.000 2.395 61 G HA2 0.368 4.334 3.960 0.009 0.000 0.283 61 G HA3 0.368 4.334 3.960 0.009 0.000 0.283 61 G C 1.134 176.022 174.900 -0.020 0.000 1.178 61 G CA -0.027 45.077 45.100 0.006 0.000 0.837 61 G HN 0.513 nan 8.290 nan 0.000 0.518 62 A N 1.486 124.276 122.820 -0.050 0.000 1.927 62 A HA -0.160 4.165 4.320 0.009 0.000 0.220 62 A C 1.601 178.939 177.584 -0.409 0.000 1.185 62 A CA 1.608 53.485 52.037 -0.267 0.000 0.639 62 A CB -0.415 18.328 19.000 -0.429 0.000 0.820 62 A HN 0.715 nan 8.150 nan 0.000 0.451 63 H N -1.763 117.394 119.070 0.146 0.000 2.528 63 H HA 0.309 4.871 4.556 0.009 0.000 0.282 63 H C 1.379 176.642 175.328 -0.108 0.000 1.097 63 H CA 0.399 56.498 56.048 0.085 0.000 1.121 63 H CB -0.152 29.787 29.762 0.294 0.000 1.590 63 H HN 0.470 nan 8.280 nan 0.000 0.553 64 G N 0.799 109.584 108.800 -0.025 0.000 3.223 64 G HA2 -0.052 3.913 3.960 0.009 0.000 0.198 64 G HA3 -0.052 3.913 3.960 0.009 0.000 0.198 64 G C 1.439 176.259 174.900 -0.133 0.000 1.980 64 G CA 0.466 45.530 45.100 -0.059 0.000 0.828 64 G HN 0.296 nan 8.290 nan 0.000 0.680 65 S N 0.447 116.079 115.700 -0.114 0.000 2.419 65 S HA -0.156 4.320 4.470 0.009 0.000 0.233 65 S C 1.885 176.444 174.600 -0.069 0.000 1.016 65 S CA 1.718 59.832 58.200 -0.143 0.000 0.974 65 S CB -0.424 62.676 63.200 -0.167 0.000 0.786 65 S HN 0.441 nan 8.310 nan 0.000 0.492 66 N N 1.827 120.517 118.700 -0.017 0.000 2.381 66 N HA -0.062 4.683 4.740 0.009 0.000 0.182 66 N C 1.754 177.318 175.510 0.091 0.000 1.025 66 N CA 1.102 54.205 53.050 0.088 0.000 0.888 66 N CB -0.223 38.297 38.487 0.055 0.000 0.965 66 N HN 0.636 nan 8.380 nan 0.000 0.438 67 R N -1.031 119.382 120.500 -0.146 0.000 2.087 67 R HA 0.034 4.380 4.340 0.009 0.000 0.213 67 R C 1.798 177.894 176.300 -0.339 0.000 1.137 67 R CA 1.561 57.357 56.100 -0.507 0.000 1.022 67 R CB -0.443 29.251 30.300 -1.011 0.000 0.920 67 R HN 0.374 nan 8.270 nan 0.000 0.451 68 T N -3.223 111.140 114.554 -0.319 0.000 3.043 68 T HA 0.167 4.523 4.350 0.009 0.000 0.263 68 T C 1.398 175.886 174.700 -0.354 0.000 1.094 68 T CA 0.769 62.684 62.100 -0.308 0.000 1.127 68 T CB 0.358 69.037 68.868 -0.314 0.000 0.905 68 T HN 0.478 nan 8.240 nan 0.000 0.490 69 G N 1.350 109.909 108.800 -0.403 0.000 2.179 69 G HA2 -0.260 3.706 3.960 0.009 0.000 0.260 69 G HA3 -0.260 3.706 3.960 0.009 0.000 0.260 69 G C 0.073 174.551 174.900 -0.704 0.000 0.977 69 G CA 0.169 44.725 45.100 -0.907 0.000 0.641 69 G HN 0.867 nan 8.290 nan 0.000 0.533 70 R N 0.430 120.654 120.500 -0.460 0.000 2.561 70 R HA 0.545 4.891 4.340 0.009 0.000 0.297 70 R C -2.835 173.311 176.300 -0.258 0.000 0.969 70 R CA -2.229 53.626 56.100 -0.408 0.000 0.879 70 R CB 1.854 31.818 30.300 -0.559 0.000 1.178 70 R HN -0.023 nan 8.270 nan 0.000 0.445 71 P HA -0.065 nan 4.420 nan 0.000 0.263 71 P C -0.691 176.641 177.300 0.054 0.000 1.175 71 P CA 0.696 63.708 63.100 -0.146 0.000 0.761 71 P CB 0.012 31.685 31.700 -0.045 0.000 0.794 72 F N -0.651 119.315 119.950 0.027 0.000 3.100 72 F HA -0.255 4.277 4.527 0.009 0.000 0.284 72 F C 0.398 176.310 175.800 0.186 0.000 0.875 72 F CA 0.774 58.819 58.000 0.076 0.000 1.039 72 F CB -2.352 36.635 39.000 -0.021 0.000 1.111 72 F HN 0.211 nan 8.300 nan 0.000 0.575 73 T N 0.030 114.675 114.554 0.152 0.000 2.758 73 T HA 0.532 4.888 4.350 0.009 0.000 0.285 73 T C 0.825 175.486 174.700 -0.065 0.000 0.981 73 T CA 0.158 62.267 62.100 0.015 0.000 0.965 73 T CB 1.539 70.294 68.868 -0.189 0.000 0.927 73 T HN 0.722 nan 8.240 nan 0.000 0.448 74 G N 3.266 112.042 108.800 -0.042 0.000 2.144 74 G HA2 -0.147 3.819 3.960 0.009 0.000 0.218 74 G HA3 -0.147 3.819 3.960 0.009 0.000 0.218 74 G C -0.297 174.615 174.900 0.020 0.000 0.988 74 G CA 0.085 45.136 45.100 -0.081 0.000 0.659 74 G HN 0.876 nan 8.290 nan 0.000 0.522 75 D N -1.927 118.530 120.400 0.094 0.000 2.744 75 D HA 0.756 5.402 4.640 0.009 0.000 0.304 75 D C 1.319 177.712 176.300 0.155 0.000 1.179 75 D CA 0.271 54.359 54.000 0.146 0.000 1.024 75 D CB 0.639 41.526 40.800 0.145 0.000 1.453 75 D HN 0.714 nan 8.370 nan 0.000 0.529 76 A N -0.086 122.822 122.820 0.147 0.000 1.972 76 A HA -0.091 4.235 4.320 0.009 0.000 0.219 76 A C 1.990 179.657 177.584 0.138 0.000 1.169 76 A CA 1.959 54.073 52.037 0.128 0.000 0.635 76 A CB -0.985 18.073 19.000 0.096 0.000 0.810 76 A HN 0.430 nan 8.150 nan 0.000 0.446 77 S N -0.479 115.318 115.700 0.161 0.000 2.356 77 S HA -0.056 4.419 4.470 0.009 0.000 0.223 77 S C 2.073 176.765 174.600 0.154 0.000 1.032 77 S CA 1.167 59.461 58.200 0.155 0.000 1.005 77 S CB -0.588 62.806 63.200 0.323 0.000 0.867 77 S HN 0.760 nan 8.310 nan 0.000 0.449 78 G N 1.059 110.005 108.800 0.243 0.000 2.422 78 G HA2 0.004 3.970 3.960 0.009 0.000 0.218 78 G HA3 0.004 3.970 3.960 0.009 0.000 0.218 78 G C 1.505 176.559 174.900 0.257 0.000 1.140 78 G CA 0.784 46.059 45.100 0.292 0.000 0.775 78 G HN 0.560 nan 8.290 nan 0.000 0.545 79 A N 0.047 122.985 122.820 0.197 0.000 2.019 79 A HA 0.098 4.423 4.320 0.009 0.000 0.219 79 A C 2.063 179.739 177.584 0.154 0.000 1.164 79 A CA 1.447 53.578 52.037 0.157 0.000 0.644 79 A CB -0.388 18.692 19.000 0.132 0.000 0.805 79 A HN 0.445 nan 8.150 nan 0.000 0.449 80 F N -0.600 119.345 119.950 -0.009 0.000 2.188 80 F HA 0.101 4.634 4.527 0.009 0.000 0.289 80 F C 1.767 177.504 175.800 -0.106 0.000 1.082 80 F CA 1.177 59.141 58.000 -0.060 0.000 1.282 80 F CB -0.187 38.745 39.000 -0.114 0.000 1.060 80 F HN 0.173 nan 8.300 nan 0.000 0.493 81 L N -0.105 121.096 121.223 -0.036 0.000 2.005 81 L HA -0.178 4.168 4.340 0.009 0.000 0.207 81 L C 2.082 178.821 176.870 -0.219 0.000 1.072 81 L CA 2.016 56.694 54.840 -0.270 0.000 0.744 81 L CB -1.406 40.306 42.059 -0.578 0.000 0.895 81 L HN 0.218 nan 8.230 nan 0.000 0.433 82 Y N 0.017 120.284 120.300 -0.055 0.000 2.165 82 Y HA -0.134 4.423 4.550 0.010 0.000 0.286 82 Y C -0.270 175.626 175.900 -0.006 0.000 1.155 82 Y CA 1.937 60.028 58.100 -0.016 0.000 1.164 82 Y CB -2.112 36.342 38.460 -0.011 0.000 0.978 82 Y HN 0.298 nan 8.280 nan 0.000 0.513 83 P HA -0.163 nan 4.420 nan 0.000 0.217 83 P C 1.516 178.845 177.300 0.048 0.000 1.150 83 P CA 1.554 64.691 63.100 0.061 0.000 0.832 83 P CB -0.068 31.631 31.700 -0.001 0.000 0.787 84 L N -1.639 119.557 121.223 -0.044 0.000 2.141 84 L HA -0.144 4.201 4.340 0.009 0.000 0.209 84 L C 2.408 179.292 176.870 0.023 0.000 1.094 84 L CA 1.131 55.949 54.840 -0.037 0.000 0.763 84 L CB -0.929 41.083 42.059 -0.079 0.000 0.908 84 L HN -0.013 nan 8.230 nan 0.000 0.437 85 L N -0.887 120.365 121.223 0.049 0.000 2.046 85 L HA -0.276 4.069 4.340 0.009 0.000 0.208 85 L C 2.774 179.695 176.870 0.085 0.000 1.077 85 L CA 1.339 56.213 54.840 0.058 0.000 0.747 85 L CB -0.798 41.301 42.059 0.068 0.000 0.896 85 L HN 0.414 nan 8.230 nan 0.000 0.432 86 H N 0.567 119.663 119.070 0.045 0.000 2.389 86 H HA -0.139 4.423 4.556 0.009 0.000 0.299 86 H C 1.933 177.282 175.328 0.034 0.000 1.081 86 H CA 1.548 57.626 56.048 0.049 0.000 1.345 86 H CB 0.334 30.125 29.762 0.050 0.000 1.393 86 H HN 0.438 nan 8.280 nan 0.000 0.520 87 E N 0.111 120.339 120.200 0.046 0.000 2.204 87 E HA -0.094 4.261 4.350 0.009 0.000 0.195 87 E C 1.948 178.512 176.600 -0.061 0.000 0.990 87 E CA 0.660 57.054 56.400 -0.010 0.000 0.821 87 E CB 0.051 29.759 29.700 0.013 0.000 0.750 87 E HN 0.450 nan 8.360 nan 0.000 0.477 88 A N 0.344 123.131 122.820 -0.054 0.000 2.251 88 A HA 0.271 4.596 4.320 0.009 0.000 0.209 88 A C 1.597 179.145 177.584 -0.060 0.000 1.187 88 A CA 0.670 52.672 52.037 -0.058 0.000 0.823 88 A CB -0.195 18.771 19.000 -0.057 0.000 0.846 88 A HN 0.292 nan 8.150 nan 0.000 0.486 89 G N -0.960 107.783 108.800 -0.096 0.000 2.160 89 G HA2 -0.217 3.749 3.960 0.009 0.000 0.244 89 G HA3 -0.217 3.749 3.960 0.009 0.000 0.244 89 G C 0.368 175.293 174.900 0.042 0.000 1.022 89 G CA 0.450 45.506 45.100 -0.073 0.000 0.741 89 G HN 0.560 nan 8.290 nan 0.000 0.508 90 L N 0.514 121.768 121.223 0.051 0.000 2.857 90 L HA 0.442 4.787 4.340 0.009 0.000 0.249 90 L C 1.047 177.958 176.870 0.068 0.000 1.172 90 L CA 0.575 55.479 54.840 0.106 0.000 0.980 90 L CB 0.143 42.232 42.059 0.051 0.000 1.299 90 L HN 0.541 nan 8.230 nan 0.000 0.535 91 S N -2.924 112.815 115.700 0.065 0.000 2.588 91 S HA 0.225 4.701 4.470 0.009 0.000 0.269 91 S C 0.586 175.213 174.600 0.044 0.000 1.157 91 S CA -0.041 58.084 58.200 -0.125 0.000 0.824 91 S CB 1.471 64.717 63.200 0.077 0.000 1.126 91 S HN 0.058 nan 8.310 nan 0.000 0.464 92 S N 0.066 115.698 115.700 -0.113 0.000 2.436 92 S HA 0.164 4.639 4.470 0.009 0.000 0.228 92 S C 0.487 175.214 174.600 0.211 0.000 1.014 92 S CA 0.640 58.932 58.200 0.154 0.000 0.950 92 S CB -0.832 62.400 63.200 0.054 0.000 0.784 92 S HN 1.066 nan 8.310 nan 0.000 0.504 93 K N -0.792 119.672 120.400 0.106 0.000 2.575 93 K HA 0.462 4.788 4.320 0.009 0.000 0.279 93 K C -3.206 173.255 176.600 -0.232 0.000 0.969 93 K CA -1.867 54.300 56.287 -0.200 0.000 0.868 93 K CB 0.937 33.358 32.500 -0.133 0.000 1.457 93 K HN -0.286 nan 8.250 nan 0.000 0.426 94 P HA -0.126 nan 4.420 nan 0.000 0.218 94 P C -0.565 176.711 177.300 -0.041 0.000 1.149 94 P CA 1.314 64.320 63.100 -0.156 0.000 0.817 94 P CB 0.212 31.800 31.700 -0.186 0.000 0.785 95 E N -0.987 119.149 120.200 -0.108 0.000 2.212 95 E HA 0.393 4.748 4.350 0.009 0.000 0.270 95 E C -0.408 176.017 176.600 -0.292 0.000 0.956 95 E CA -0.491 55.826 56.400 -0.139 0.000 0.825 95 E CB 1.557 31.188 29.700 -0.115 0.000 1.167 95 E HN -0.244 nan 8.360 nan 0.000 0.400 96 S N 2.003 117.420 115.700 -0.473 0.000 2.596 96 S HA 0.600 5.075 4.470 0.009 0.000 0.318 96 S C -0.999 173.345 174.600 -0.427 0.000 1.097 96 S CA -0.651 57.135 58.200 -0.690 0.000 1.080 96 S CB 0.017 62.282 63.200 -1.557 0.000 0.991 96 S HN 0.333 nan 8.310 nan 0.000 0.471 97 L N 6.251 127.273 121.223 -0.334 0.000 2.386 97 L HA 0.588 4.933 4.340 0.009 0.000 0.271 97 L C -2.228 174.483 176.870 -0.265 0.000 0.993 97 L CA -2.532 52.159 54.840 -0.249 0.000 0.819 97 L CB 2.463 44.419 42.059 -0.171 0.000 1.294 97 L HN 0.491 nan 8.230 nan 0.000 0.414 98 P HA 0.013 nan 4.420 nan 0.000 0.265 98 P C 0.769 177.954 177.300 -0.192 0.000 1.193 98 P CA 0.804 63.746 63.100 -0.264 0.000 0.765 98 P CB 1.063 32.610 31.700 -0.254 0.000 0.823 99 G N 2.170 110.864 108.800 -0.177 0.000 2.179 99 G HA2 -0.232 3.733 3.960 0.009 0.000 0.260 99 G HA3 -0.232 3.733 3.960 0.009 0.000 0.260 99 G C 0.152 175.001 174.900 -0.085 0.000 0.977 99 G CA 0.533 45.566 45.100 -0.112 0.000 0.641 99 G HN 0.769 nan 8.290 nan 0.000 0.533 100 D N 0.639 120.975 120.400 -0.107 0.000 2.398 100 D HA 0.431 5.076 4.640 0.009 0.000 0.264 100 D C 0.813 177.094 176.300 -0.032 0.000 1.263 100 D CA 0.165 54.119 54.000 -0.076 0.000 1.037 100 D CB 0.101 40.838 40.800 -0.104 0.000 1.101 100 D HN 0.260 nan 8.370 nan 0.000 0.551 101 D N -1.218 119.173 120.400 -0.015 0.000 2.525 101 D HA 0.127 4.772 4.640 0.009 0.000 0.229 101 D C 0.275 176.597 176.300 0.036 0.000 1.202 101 D CA -0.695 53.317 54.000 0.020 0.000 0.828 101 D CB -0.757 40.052 40.800 0.016 0.000 1.008 101 D HN 0.223 nan 8.370 nan 0.000 0.493 102 L N 1.407 122.655 121.223 0.042 0.000 2.540 102 L HA 0.190 4.536 4.340 0.009 0.000 0.276 102 L C -0.242 176.687 176.870 0.099 0.000 1.212 102 L CA 0.562 55.437 54.840 0.059 0.000 0.893 102 L CB 0.216 42.293 42.059 0.030 0.000 1.138 102 L HN -0.037 nan 8.230 nan 0.000 0.491 103 R N 6.171 126.637 120.500 -0.056 0.000 2.599 103 R HA 0.564 4.909 4.340 0.009 0.000 0.295 103 R C -1.197 174.836 176.300 -0.444 0.000 0.963 103 R CA -0.764 55.207 56.100 -0.215 0.000 0.883 103 R CB 1.339 31.528 30.300 -0.186 0.000 1.171 103 R HN 0.669 nan 8.270 nan 0.000 0.450 104 L N 3.216 124.216 121.223 -0.372 0.000 2.317 104 L HA 0.473 4.818 4.340 0.009 0.000 0.281 104 L C -0.783 175.926 176.870 -0.269 0.000 1.024 104 L CA -1.005 53.653 54.840 -0.303 0.000 0.810 104 L CB 0.948 42.951 42.059 -0.094 0.000 1.240 104 L HN 0.405 nan 8.230 nan 0.000 0.427 105 Y N 1.023 121.345 120.300 0.037 0.000 2.491 105 Y HA 0.444 5.000 4.550 0.009 0.000 0.334 105 Y C 1.084 176.993 175.900 0.014 0.000 0.969 105 Y CA -0.907 57.204 58.100 0.018 0.000 1.241 105 Y CB 1.188 39.655 38.460 0.012 0.000 1.105 105 Y HN 0.849 nan 8.280 nan 0.000 0.503 106 G N 1.503 110.399 108.800 0.159 0.000 2.159 106 G HA2 -0.204 3.761 3.960 0.009 0.000 0.256 106 G HA3 -0.204 3.761 3.960 0.009 0.000 0.256 106 G C -0.524 174.420 174.900 0.073 0.000 0.977 106 G CA 0.186 45.341 45.100 0.091 0.000 0.652 106 G HN 0.518 nan 8.290 nan 0.000 0.531 107 V N -0.359 119.606 119.914 0.086 0.000 2.789 107 V HA 0.768 4.893 4.120 0.009 0.000 0.311 107 V C -0.677 175.509 176.094 0.154 0.000 1.073 107 V CA -1.123 61.236 62.300 0.098 0.000 0.921 107 V CB 2.187 34.054 31.823 0.074 0.000 1.009 107 V HN 0.408 nan 8.190 nan 0.000 0.426 108 Y N 3.947 124.273 120.300 0.044 0.000 2.477 108 Y HA 0.786 5.341 4.550 0.009 0.000 0.347 108 Y C -1.229 174.764 175.900 0.155 0.000 0.981 108 Y CA -0.869 57.275 58.100 0.072 0.000 1.033 108 Y CB 1.866 40.355 38.460 0.047 0.000 1.245 108 Y HN 0.539 nan 8.280 nan 0.000 0.455 109 L N 5.581 126.701 121.223 -0.171 0.000 2.362 109 L HA 0.793 5.139 4.340 0.009 0.000 0.275 109 L C -0.171 176.718 176.870 0.030 0.000 0.998 109 L CA -0.546 54.344 54.840 0.083 0.000 0.820 109 L CB 1.977 44.160 42.059 0.206 0.000 1.270 109 L HN 0.792 nan 8.230 nan 0.000 0.415 110 T N 1.003 115.706 114.554 0.247 0.000 2.649 110 T HA 0.874 5.230 4.350 0.009 0.000 0.305 110 T C -1.881 172.827 174.700 0.015 0.000 1.409 110 T CA 0.188 62.404 62.100 0.193 0.000 1.021 110 T CB 1.848 70.971 68.868 0.426 0.000 1.726 110 T HN 0.827 nan 8.240 nan 0.000 0.475 111 A N -0.398 122.313 122.820 -0.182 0.000 2.588 111 A HA 0.865 5.191 4.320 0.009 0.000 0.290 111 A C 0.944 178.083 177.584 -0.742 0.000 1.136 111 A CA 0.259 51.922 52.037 -0.624 0.000 0.681 111 A CB 0.420 19.216 19.000 -0.340 0.000 1.282 111 A HN 1.360 nan 8.150 nan 0.000 0.421 112 A N -0.492 121.844 122.820 -0.806 0.000 1.930 112 A HA 0.386 4.711 4.320 0.009 0.000 0.217 112 A C 0.766 178.344 177.584 -0.010 0.000 1.175 112 A CA 1.972 53.864 52.037 -0.243 0.000 0.627 112 A CB -0.409 18.548 19.000 -0.072 0.000 0.815 112 A HN 1.199 nan 8.150 nan 0.000 0.443 113 V N -0.870 119.012 119.914 -0.054 0.000 2.680 113 V HA 0.367 4.493 4.120 0.009 0.000 0.309 113 V C 0.568 176.661 176.094 -0.002 0.000 1.052 113 V CA -0.668 61.641 62.300 0.015 0.000 0.908 113 V CB 1.688 33.511 31.823 0.001 0.000 1.001 113 V HN 0.470 nan 8.190 nan 0.000 0.431 114 R N 1.172 121.695 120.500 0.037 0.000 2.397 114 R HA 0.364 4.710 4.340 0.009 0.000 0.241 114 R C -0.426 175.880 176.300 0.011 0.000 0.914 114 R CA 0.031 56.137 56.100 0.011 0.000 1.071 114 R CB 0.553 30.854 30.300 0.003 0.000 1.116 114 R HN 0.598 nan 8.270 nan 0.000 0.524 115 C N 1.065 120.380 119.300 0.024 0.000 2.498 115 C HA 0.609 5.074 4.460 0.009 0.000 0.316 115 C C 0.526 175.553 174.990 0.061 0.000 1.209 115 C CA -1.476 57.565 59.018 0.038 0.000 1.518 115 C CB 1.406 29.168 27.740 0.038 0.000 2.147 115 C HN 0.485 nan 8.230 nan 0.000 0.483 116 A N 5.655 128.530 122.820 0.091 0.000 2.561 116 A HA 0.414 4.740 4.320 0.009 0.000 0.251 116 A C -2.238 175.500 177.584 0.257 0.000 1.062 116 A CA 0.128 52.259 52.037 0.157 0.000 0.761 116 A CB -0.386 18.716 19.000 0.169 0.000 0.986 116 A HN 0.675 nan 8.150 nan 0.000 0.510 117 P HA 0.447 nan 4.420 nan 0.000 0.298 117 P C -3.019 174.053 177.300 -0.379 0.000 1.334 117 P CA -2.444 60.605 63.100 -0.085 0.000 0.942 117 P CB 1.382 33.029 31.700 -0.088 0.000 1.162 118 P HA -0.014 nan 4.420 nan 0.000 0.265 118 P C 0.239 177.222 177.300 -0.529 0.000 1.193 118 P CA 0.690 63.005 63.100 -1.308 0.000 0.765 118 P CB -0.014 30.891 31.700 -1.324 0.000 0.823 119 K N 2.120 122.328 120.400 -0.320 0.000 3.193 119 K HA -0.251 4.075 4.320 0.009 0.000 0.294 119 K C -0.029 176.506 176.600 -0.110 0.000 1.185 119 K CA 0.690 56.888 56.287 -0.148 0.000 0.866 119 K CB -2.449 29.955 32.500 -0.161 0.000 1.227 119 K HN 0.662 nan 8.250 nan 0.000 0.467 120 N N -0.852 117.789 118.700 -0.099 0.000 2.725 120 N HA -0.209 4.537 4.740 0.009 0.000 0.249 120 N C -0.255 175.189 175.510 -0.110 0.000 1.103 120 N CA 1.623 54.622 53.050 -0.084 0.000 0.707 120 N CB -0.558 37.885 38.487 -0.072 0.000 1.043 120 N HN 0.446 nan 8.380 nan 0.000 0.553 121 K N 0.944 121.266 120.400 -0.129 0.000 2.626 121 K HA 0.335 4.660 4.320 0.009 0.000 0.223 121 K C -2.618 173.916 176.600 -0.110 0.000 0.992 121 K CA -1.583 54.636 56.287 -0.114 0.000 1.024 121 K CB 1.389 33.822 32.500 -0.111 0.000 1.225 121 K HN -0.098 nan 8.250 nan 0.000 0.498 122 P HA 0.125 nan 4.420 nan 0.000 0.274 122 P C -0.405 176.865 177.300 -0.050 0.000 1.231 122 P CA -0.320 62.743 63.100 -0.063 0.000 0.790 122 P CB 0.876 32.555 31.700 -0.036 0.000 0.951 123 T N -1.423 113.106 114.554 -0.041 0.000 2.849 123 T HA 0.256 4.611 4.350 0.009 0.000 0.284 123 T C -1.842 172.851 174.700 -0.012 0.000 1.004 123 T CA -1.676 60.405 62.100 -0.031 0.000 1.021 123 T CB 0.066 68.916 68.868 -0.029 0.000 1.013 123 T HN 0.141 nan 8.240 nan 0.000 0.527 124 P HA -0.069 nan 4.420 nan 0.000 0.216 124 P C 1.442 178.748 177.300 0.009 0.000 1.150 124 P CA 0.974 64.076 63.100 0.003 0.000 0.837 124 P CB 0.099 31.799 31.700 0.001 0.000 0.786 125 E N 0.061 120.265 120.200 0.005 0.000 2.106 125 E HA -0.208 4.148 4.350 0.009 0.000 0.192 125 E C 1.704 178.316 176.600 0.020 0.000 0.984 125 E CA 1.035 57.442 56.400 0.010 0.000 0.806 125 E CB -0.174 29.529 29.700 0.005 0.000 0.750 125 E HN 0.272 nan 8.360 nan 0.000 0.458 126 E N 0.293 120.504 120.200 0.019 0.000 2.106 126 E HA -0.155 4.201 4.350 0.009 0.000 0.192 126 E C 2.217 178.847 176.600 0.050 0.000 0.984 126 E CA 0.826 57.246 56.400 0.033 0.000 0.806 126 E CB 0.019 29.730 29.700 0.018 0.000 0.750 126 E HN 0.297 nan 8.360 nan 0.000 0.458 127 L N 0.530 121.777 121.223 0.040 0.000 2.056 127 L HA -0.165 4.181 4.340 0.009 0.000 0.207 127 L C 2.548 179.457 176.870 0.065 0.000 1.078 127 L CA 1.164 56.039 54.840 0.057 0.000 0.749 127 L CB -0.242 41.844 42.059 0.046 0.000 0.901 127 L HN 0.037 nan 8.230 nan 0.000 0.433 128 R N -0.351 120.175 120.500 0.045 0.000 2.096 128 R HA -0.139 4.207 4.340 0.009 0.000 0.235 128 R C 2.367 178.687 176.300 0.034 0.000 1.127 128 R CA 1.266 57.387 56.100 0.034 0.000 0.968 128 R CB -0.446 29.865 30.300 0.019 0.000 0.861 128 R HN 0.376 nan 8.270 nan 0.000 0.440 129 A N 0.354 123.200 122.820 0.045 0.000 1.855 129 A HA -0.188 4.137 4.320 0.009 0.000 0.215 129 A C 2.291 179.925 177.584 0.083 0.000 1.191 129 A CA 1.332 53.398 52.037 0.049 0.000 0.613 129 A CB -0.965 18.077 19.000 0.069 0.000 0.829 129 A HN 0.478 nan 8.150 nan 0.000 0.442 130 C N -0.530 118.864 119.300 0.157 0.000 2.472 130 C HA 0.267 4.732 4.460 0.009 0.000 0.278 130 C C 3.034 178.167 174.990 0.238 0.000 1.447 130 C CA 0.352 59.542 59.018 0.286 0.000 1.773 130 C CB -1.563 26.335 27.740 0.263 0.000 1.793 130 C HN 0.640 nan 8.230 nan 0.000 0.544 131 A N 1.486 124.387 122.820 0.135 0.000 2.070 131 A HA -0.198 4.127 4.320 0.009 0.000 0.220 131 A C 2.245 179.863 177.584 0.057 0.000 1.159 131 A CA 1.626 53.732 52.037 0.114 0.000 0.656 131 A CB -0.569 18.476 19.000 0.074 0.000 0.800 131 A HN 0.836 nan 8.150 nan 0.000 0.453 132 R N -1.657 118.818 120.500 -0.041 0.000 2.115 132 R HA -0.151 4.194 4.340 0.009 0.000 0.230 132 R C 1.804 177.997 176.300 -0.178 0.000 1.111 132 R CA 1.479 57.466 56.100 -0.188 0.000 0.976 132 R CB -0.627 29.448 30.300 -0.376 0.000 0.870 132 R HN 0.621 nan 8.270 nan 0.000 0.445 133 W N 1.415 122.792 121.300 0.128 0.000 2.476 133 W HA 0.061 4.726 4.660 0.009 0.000 0.281 133 W C 2.218 178.818 176.519 0.134 0.000 1.230 133 W CA 1.001 58.467 57.345 0.201 0.000 1.287 133 W CB -0.065 29.560 29.460 0.276 0.000 1.108 133 W HN 0.035 nan 8.180 nan 0.000 0.567 134 T N 0.318 115.051 114.554 0.300 0.000 2.788 134 T HA -0.178 4.177 4.350 0.009 0.000 0.268 134 T C 1.545 176.231 174.700 -0.024 0.000 1.044 134 T CA 1.442 63.638 62.100 0.161 0.000 1.139 134 T CB -0.187 68.769 68.868 0.148 0.000 0.867 134 T HN 0.035 nan 8.240 nan 0.000 0.454 135 E N 0.816 121.019 120.200 0.005 0.000 2.051 135 E HA -0.067 4.288 4.350 0.009 0.000 0.192 135 E C 2.505 179.085 176.600 -0.034 0.000 0.991 135 E CA 0.748 57.147 56.400 -0.003 0.000 0.799 135 E CB -0.740 28.962 29.700 0.004 0.000 0.748 135 E HN 0.325 nan 8.360 nan 0.000 0.449 136 V N 1.367 121.269 119.914 -0.021 0.000 2.295 136 V HA -0.237 3.888 4.120 0.009 0.000 0.246 136 V C 2.491 178.425 176.094 -0.266 0.000 1.049 136 V CA 2.078 64.340 62.300 -0.063 0.000 1.024 136 V CB -0.467 31.417 31.823 0.101 0.000 0.648 136 V HN 0.276 nan 8.190 nan 0.000 0.447 137 E N -0.166 119.813 120.200 -0.369 0.000 2.051 137 E HA -0.226 4.129 4.350 0.009 0.000 0.192 137 E C 2.090 178.504 176.600 -0.309 0.000 0.991 137 E CA 1.210 57.273 56.400 -0.563 0.000 0.799 137 E CB -0.075 29.444 29.700 -0.302 0.000 0.748 137 E HN 0.392 nan 8.360 nan 0.000 0.449 138 L N 0.192 121.301 121.223 -0.189 0.000 2.201 138 L HA -0.010 4.336 4.340 0.009 0.000 0.212 138 L C 2.284 179.099 176.870 -0.092 0.000 1.105 138 L CA 1.661 56.414 54.840 -0.144 0.000 0.775 138 L CB -0.726 41.192 42.059 -0.235 0.000 0.913 138 L HN 0.242 nan 8.230 nan 0.000 0.440 139 G N -1.250 107.491 108.800 -0.098 0.000 2.471 139 G HA2 -0.138 3.828 3.960 0.009 0.000 0.219 139 G HA3 -0.138 3.828 3.960 0.009 0.000 0.219 139 G C 1.450 176.299 174.900 -0.085 0.000 1.125 139 G CA 0.192 45.258 45.100 -0.057 0.000 0.775 139 G HN 0.364 nan 8.290 nan 0.000 0.548 140 L N 0.027 121.155 121.223 -0.158 0.000 2.592 140 L HA 0.360 4.706 4.340 0.009 0.000 0.227 140 L C 0.302 177.063 176.870 -0.182 0.000 1.127 140 L CA 0.038 54.782 54.840 -0.160 0.000 0.884 140 L CB 0.217 42.149 42.059 -0.212 0.000 1.065 140 L HN 0.093 nan 8.230 nan 0.000 0.457 141 L N 1.456 122.571 121.223 -0.181 0.000 2.581 141 L HA 0.254 4.600 4.340 0.009 0.000 0.241 141 L C -1.297 175.528 176.870 -0.076 0.000 1.265 141 L CA -0.979 53.750 54.840 -0.185 0.000 0.954 141 L CB 0.726 42.616 42.059 -0.282 0.000 1.269 141 L HN -0.119 nan 8.230 nan 0.000 0.475 142 P HA -0.136 nan 4.420 nan 0.000 0.222 142 P C 0.577 177.879 177.300 0.003 0.000 1.147 142 P CA 1.155 64.251 63.100 -0.006 0.000 0.790 142 P CB 0.525 32.220 31.700 -0.009 0.000 0.780 143 E N -0.213 119.976 120.200 -0.019 0.000 2.479 143 E HA 0.096 4.451 4.350 0.009 0.000 0.193 143 E C 0.497 177.080 176.600 -0.030 0.000 1.049 143 E CA -0.225 56.166 56.400 -0.014 0.000 0.870 143 E CB 0.039 29.730 29.700 -0.015 0.000 0.944 143 E HN 0.145 nan 8.360 nan 0.000 0.492 144 V N 2.262 122.137 119.914 -0.064 0.000 2.540 144 V HA -0.023 4.103 4.120 0.009 0.000 0.297 144 V C 1.453 177.487 176.094 -0.100 0.000 1.024 144 V CA 0.662 62.857 62.300 -0.175 0.000 1.105 144 V CB 0.611 32.173 31.823 -0.436 0.000 0.938 144 V HN 0.136 nan 8.190 nan 0.000 0.482 145 R N 2.946 123.395 120.500 -0.086 0.000 2.287 145 R HA 0.306 4.651 4.340 0.009 0.000 0.197 145 R C -0.548 175.806 176.300 0.089 0.000 0.900 145 R CA 0.121 56.242 56.100 0.035 0.000 1.052 145 R CB 0.998 31.334 30.300 0.059 0.000 1.117 145 R HN 0.528 nan 8.270 nan 0.000 0.568 146 V N 1.689 121.588 119.914 -0.024 0.000 2.443 146 V HA 0.310 4.435 4.120 0.009 0.000 0.293 146 V C -1.407 174.660 176.094 -0.046 0.000 1.021 146 V CA -0.866 61.476 62.300 0.071 0.000 0.848 146 V CB 1.390 33.247 31.823 0.057 0.000 0.998 146 V HN 0.063 nan 8.190 nan 0.000 0.424 147 Y N 3.452 123.835 120.300 0.137 0.000 2.353 147 Y HA 0.559 5.114 4.550 0.008 0.000 0.340 147 Y C 0.159 176.167 175.900 0.180 0.000 0.972 147 Y CA -0.844 57.358 58.100 0.170 0.000 1.157 147 Y CB 1.775 40.372 38.460 0.229 0.000 1.157 147 Y HN 0.383 nan 8.280 nan 0.000 0.495 148 V N 3.904 123.997 119.914 0.298 0.000 2.333 148 V HA 0.587 4.712 4.120 0.009 0.000 0.274 148 V C 0.201 176.521 176.094 0.378 0.000 1.028 148 V CA -1.047 61.419 62.300 0.276 0.000 0.851 148 V CB 0.856 32.795 31.823 0.194 0.000 1.000 148 V HN 0.874 nan 8.190 nan 0.000 0.456 149 A N 6.574 129.627 122.820 0.389 0.000 2.354 149 A HA 0.665 4.990 4.320 0.009 0.000 0.281 149 A C -0.185 177.674 177.584 0.458 0.000 1.174 149 A CA -0.321 51.996 52.037 0.466 0.000 0.828 149 A CB 0.026 19.299 19.000 0.455 0.000 1.099 149 A HN 0.857 nan 8.150 nan 0.000 0.516 150 L N 3.750 125.247 121.223 0.457 0.000 2.315 150 L HA 0.551 4.897 4.340 0.009 0.000 0.278 150 L C 0.881 178.040 176.870 0.482 0.000 1.088 150 L CA 0.308 55.405 54.840 0.429 0.000 0.899 150 L CB -0.242 41.996 42.059 0.297 0.000 1.277 150 L HN 1.153 nan 8.230 nan 0.000 0.431 151 G N 1.732 110.838 108.800 0.511 0.000 2.619 151 G HA2 -0.214 3.751 3.960 0.009 0.000 0.686 151 G HA3 -0.214 3.751 3.960 0.009 0.000 0.686 151 G C 0.086 174.849 174.900 -0.229 0.000 1.256 151 G CA -0.108 45.127 45.100 0.226 0.000 0.826 151 G HN 0.643 nan 8.290 nan 0.000 0.619 152 R N 0.094 120.043 120.500 -0.917 0.000 2.083 152 R HA 0.057 4.402 4.340 0.009 0.000 0.237 152 R C 2.662 178.837 176.300 -0.208 0.000 1.137 152 R CA 2.606 58.203 56.100 -0.838 0.000 0.951 152 R CB -0.505 29.362 30.300 -0.721 0.000 0.851 152 R HN 0.672 nan 8.270 nan 0.000 0.434 153 I N 0.530 121.022 120.570 -0.130 0.000 2.163 153 I HA -0.279 3.896 4.170 0.009 0.000 0.243 153 I C 2.420 178.590 176.117 0.088 0.000 1.085 153 I CA 1.438 62.727 61.300 -0.020 0.000 1.347 153 I CB -0.538 37.436 38.000 -0.043 0.000 1.044 153 I HN 0.383 nan 8.210 nan 0.000 0.408 154 A N 0.708 123.611 122.820 0.139 0.000 1.908 154 A HA -0.231 4.095 4.320 0.009 0.000 0.218 154 A C 2.260 180.091 177.584 0.412 0.000 1.181 154 A CA 1.658 53.889 52.037 0.323 0.000 0.627 154 A CB -0.818 18.402 19.000 0.368 0.000 0.818 154 A HN 0.391 nan 8.150 nan 0.000 0.445 155 L N 0.279 121.693 121.223 0.318 0.000 2.017 155 L HA -0.165 4.180 4.340 0.009 0.000 0.208 155 L C 2.215 179.230 176.870 0.242 0.000 1.073 155 L CA 2.516 57.555 54.840 0.331 0.000 0.745 155 L CB -0.747 41.561 42.059 0.415 0.000 0.894 155 L HN 0.532 nan 8.230 nan 0.000 0.432 156 E N -0.396 119.911 120.200 0.179 0.000 2.153 156 E HA -0.218 4.137 4.350 0.009 0.000 0.194 156 E C 2.097 178.777 176.600 0.133 0.000 0.988 156 E CA 1.031 57.508 56.400 0.129 0.000 0.811 156 E CB -0.297 29.455 29.700 0.087 0.000 0.746 156 E HN 0.678 nan 8.360 nan 0.000 0.466 157 A N 1.216 124.151 122.820 0.192 0.000 1.898 157 A HA -0.106 4.220 4.320 0.009 0.000 0.216 157 A C 2.182 179.856 177.584 0.149 0.000 1.181 157 A CA 0.833 53.002 52.037 0.220 0.000 0.620 157 A CB -0.453 18.785 19.000 0.395 0.000 0.819 157 A HN 0.116 nan 8.150 nan 0.000 0.442 158 L N -0.559 120.748 121.223 0.139 0.000 2.109 158 L HA -0.117 4.228 4.340 0.009 0.000 0.207 158 L C 2.484 179.415 176.870 0.101 0.000 1.086 158 L CA 0.716 55.558 54.840 0.003 0.000 0.760 158 L CB -0.488 41.628 42.059 0.094 0.000 0.910 158 L HN 0.370 nan 8.230 nan 0.000 0.437 159 L N -0.294 120.995 121.223 0.110 0.000 2.042 159 L HA -0.216 4.129 4.340 0.009 0.000 0.210 159 L C 2.884 179.759 176.870 0.008 0.000 1.076 159 L CA 1.259 56.120 54.840 0.036 0.000 0.749 159 L CB -0.767 41.286 42.059 -0.009 0.000 0.893 159 L HN 0.253 nan 8.230 nan 0.000 0.432 160 A N -0.529 122.302 122.820 0.018 0.000 1.933 160 A HA -0.289 4.036 4.320 0.009 0.000 0.218 160 A C 2.116 179.669 177.584 -0.052 0.000 1.175 160 A CA 1.895 53.929 52.037 -0.005 0.000 0.628 160 A CB -0.811 18.203 19.000 0.023 0.000 0.814 160 A HN 0.544 nan 8.150 nan 0.000 0.444 161 H N -1.479 117.467 119.070 -0.206 0.000 2.353 161 H HA -0.086 4.475 4.556 0.009 0.000 0.300 161 H C 1.035 176.093 175.328 -0.449 0.000 1.090 161 H CA 1.915 57.728 56.048 -0.393 0.000 1.327 161 H CB -0.293 29.073 29.762 -0.660 0.000 1.383 161 H HN 0.429 nan 8.280 nan 0.000 0.508 162 F N -0.098 119.680 119.950 -0.286 0.000 2.765 162 F HA 0.272 4.805 4.527 0.010 0.000 0.302 162 F C 1.820 177.474 175.800 -0.242 0.000 1.111 162 F CA 0.544 58.340 58.000 -0.339 0.000 1.359 162 F CB -0.006 38.826 39.000 -0.279 0.000 1.097 162 F HN 0.380 nan 8.300 nan 0.000 0.577 163 G N 1.512 110.274 108.800 -0.063 0.000 2.273 163 G HA2 -0.297 3.668 3.960 0.009 0.000 0.280 163 G HA3 -0.297 3.668 3.960 0.009 0.000 0.280 163 G C -0.028 174.843 174.900 -0.048 0.000 1.047 163 G CA -0.032 45.035 45.100 -0.055 0.000 0.869 163 G HN 0.318 nan 8.290 nan 0.000 0.502 164 L N -0.238 120.937 121.223 -0.080 0.000 2.334 164 L HA 0.623 4.969 4.340 0.009 0.000 0.275 164 L C 0.786 177.605 176.870 -0.085 0.000 1.036 164 L CA -1.364 53.378 54.840 -0.163 0.000 0.807 164 L CB 1.051 42.794 42.059 -0.527 0.000 1.231 164 L HN 0.003 nan 8.230 nan 0.000 0.438 165 R N 1.837 122.359 120.500 0.037 0.000 2.390 165 R HA 0.161 4.506 4.340 0.009 0.000 0.291 165 R C 0.695 177.087 176.300 0.154 0.000 1.070 165 R CA -0.278 55.871 56.100 0.083 0.000 1.014 165 R CB 0.719 31.064 30.300 0.076 0.000 1.007 165 R HN 0.559 nan 8.270 nan 0.000 0.466 166 K N 0.888 121.338 120.400 0.083 0.000 2.097 166 K HA -0.152 4.173 4.320 0.009 0.000 0.206 166 K C 1.854 178.499 176.600 0.075 0.000 1.049 166 K CA 1.923 58.263 56.287 0.088 0.000 0.933 166 K CB 0.005 32.546 32.500 0.068 0.000 0.717 166 K HN 0.638 nan 8.250 nan 0.000 0.442 167 S N 1.086 116.814 115.700 0.047 0.000 2.400 167 S HA -0.156 4.320 4.470 0.009 0.000 0.232 167 S C 2.131 176.706 174.600 -0.041 0.000 1.025 167 S CA 1.175 59.383 58.200 0.013 0.000 0.993 167 S CB -0.259 62.946 63.200 0.007 0.000 0.808 167 S HN 0.318 nan 8.310 nan 0.000 0.478 168 A N 0.473 123.242 122.820 -0.085 0.000 2.238 168 A HA 0.291 4.616 4.320 0.009 0.000 0.210 168 A C 0.232 177.357 177.584 -0.765 0.000 1.179 168 A CA 0.022 51.851 52.037 -0.347 0.000 0.827 168 A CB -0.205 18.562 19.000 -0.388 0.000 0.856 168 A HN 0.682 nan 8.150 nan 0.000 0.488 169 H N 0.115 119.000 119.070 -0.309 0.000 2.380 169 H HA 0.300 4.864 4.556 0.013 0.000 0.231 169 H C -2.841 172.408 175.328 -0.132 0.000 1.415 169 H CA -1.918 53.758 56.048 -0.619 0.000 1.433 169 H CB 0.329 29.628 29.762 -0.772 0.000 1.544 169 H HN 0.245 nan 8.280 nan 0.000 0.503 170 P HA -0.012 nan 4.420 nan 0.000 0.272 170 P C -0.254 177.233 177.300 0.312 0.000 1.230 170 P CA -0.384 62.836 63.100 0.201 0.000 0.788 170 P CB 1.218 33.001 31.700 0.138 0.000 0.949 171 F N 3.630 123.681 119.950 0.168 0.000 2.421 171 F HA 0.360 4.895 4.527 0.014 0.000 0.358 171 F C 0.568 176.446 175.800 0.130 0.000 1.115 171 F CA -0.313 57.790 58.000 0.171 0.000 1.160 171 F CB 0.512 39.613 39.000 0.168 0.000 1.123 171 F HN 0.317 nan 8.300 nan 0.000 0.508 172 R N 4.015 124.114 120.500 -0.669 0.000 2.604 172 R HA 0.289 4.635 4.340 0.009 0.000 0.270 172 R C -1.746 174.095 176.300 -0.766 0.000 1.052 172 R CA -1.063 54.675 56.100 -0.603 0.000 0.902 172 R CB 0.673 30.827 30.300 -0.244 0.000 1.233 172 R HN 0.728 nan 8.270 nan 0.000 0.455 173 H N 1.430 119.960 119.070 -0.901 0.000 3.004 173 H HA 0.262 4.821 4.556 0.006 0.000 0.316 173 H C 1.314 176.380 175.328 -0.436 0.000 1.014 173 H CA 2.415 57.964 56.048 -0.832 0.000 1.454 173 H CB 0.759 29.773 29.762 -1.247 0.000 1.472 173 H HN 0.978 nan 8.280 nan 0.000 0.571 174 G N 2.511 110.801 108.800 -0.849 0.000 2.175 174 G HA2 -0.231 3.734 3.960 0.009 0.000 0.244 174 G HA3 -0.231 3.734 3.960 0.009 0.000 0.244 174 G C 0.476 175.168 174.900 -0.347 0.000 0.982 174 G CA 0.062 44.849 45.100 -0.522 0.000 0.641 174 G HN 1.004 nan 8.290 nan 0.000 0.527 175 A N 0.559 123.125 122.820 -0.423 0.000 2.483 175 A HA 0.580 4.906 4.320 0.009 0.000 0.238 175 A C 0.287 177.532 177.584 -0.566 0.000 1.070 175 A CA 1.097 52.792 52.037 -0.569 0.000 0.770 175 A CB -0.074 18.618 19.000 -0.513 0.000 1.008 175 A HN 1.945 nan 8.150 nan 0.000 0.497 176 H N -1.140 117.526 119.070 -0.673 0.000 2.934 176 H HA 0.666 5.228 4.556 0.010 0.000 0.340 176 H C -1.953 173.065 175.328 -0.517 0.000 1.008 176 H CA -0.837 54.936 56.048 -0.458 0.000 1.317 176 H CB 0.162 29.778 29.762 -0.243 0.000 1.670 176 H HN 0.436 nan 8.280 nan 0.000 0.516 177 Y N 2.447 122.844 120.300 0.161 0.000 2.446 177 Y HA 0.469 5.022 4.550 0.005 0.000 0.345 177 Y C -2.486 173.486 175.900 0.121 0.000 0.984 177 Y CA -2.971 55.215 58.100 0.143 0.000 1.058 177 Y CB 2.177 40.757 38.460 0.200 0.000 1.220 177 Y HN 0.566 nan 8.280 nan 0.000 0.455 178 P HA 0.338 nan 4.420 nan 0.000 0.278 178 P C -1.021 176.251 177.300 -0.047 0.000 1.238 178 P CA -0.089 63.051 63.100 0.067 0.000 0.794 178 P CB 1.652 33.388 31.700 0.061 0.000 0.955 179 L N 3.445 124.556 121.223 -0.186 0.000 2.341 179 L HA 0.493 4.838 4.340 0.009 0.000 0.267 179 L C -2.308 174.435 176.870 -0.212 0.000 1.009 179 L CA -2.843 51.826 54.840 -0.285 0.000 0.819 179 L CB 2.085 43.855 42.059 -0.481 0.000 1.323 179 L HN 0.159 nan 8.230 nan 0.000 0.425 180 P HA 0.056 nan 4.420 nan 0.000 0.265 180 P C 0.521 177.769 177.300 -0.087 0.000 1.187 180 P CA 0.731 63.769 63.100 -0.103 0.000 0.766 180 P CB 0.499 32.155 31.700 -0.074 0.000 0.820 181 G N 2.171 110.933 108.800 -0.065 0.000 2.136 181 G HA2 -0.051 3.914 3.960 0.009 0.000 0.242 181 G HA3 -0.051 3.914 3.960 0.009 0.000 0.242 181 G C 0.779 175.637 174.900 -0.070 0.000 0.989 181 G CA 0.310 45.382 45.100 -0.047 0.000 0.682 181 G HN 1.062 nan 8.290 nan 0.000 0.522 182 G N -1.366 107.365 108.800 -0.114 0.000 2.160 182 G HA2 -0.263 3.703 3.960 0.009 0.000 0.251 182 G HA3 -0.263 3.703 3.960 0.009 0.000 0.251 182 G C 0.490 175.197 174.900 -0.321 0.000 1.008 182 G CA 1.270 46.270 45.100 -0.166 0.000 0.724 182 G HN 0.988 nan 8.290 nan 0.000 0.514 183 R N -0.549 119.761 120.500 -0.317 0.000 2.541 183 R HA 0.729 5.074 4.340 0.009 0.000 0.254 183 R C -0.057 175.887 176.300 -0.594 0.000 1.130 183 R CA -0.621 55.295 56.100 -0.306 0.000 1.152 183 R CB 0.666 30.939 30.300 -0.046 0.000 1.222 183 R HN 0.447 nan 8.270 nan 0.000 0.579 184 H N 0.203 119.309 119.070 0.060 0.000 2.806 184 H HA 0.290 4.851 4.556 0.008 0.000 0.367 184 H C -1.332 174.062 175.328 0.111 0.000 1.136 184 H CA -0.858 55.224 56.048 0.056 0.000 1.178 184 H CB 2.141 31.926 29.762 0.038 0.000 1.718 184 H HN 0.137 nan 8.280 nan 0.000 0.540 185 L N 3.538 124.887 121.223 0.209 0.000 2.319 185 L HA 0.410 4.755 4.340 0.009 0.000 0.281 185 L C -1.410 175.583 176.870 0.205 0.000 1.005 185 L CA -0.300 54.671 54.840 0.218 0.000 0.828 185 L CB 0.611 42.769 42.059 0.164 0.000 1.227 185 L HN 0.440 nan 8.230 nan 0.000 0.415 186 L N 4.599 125.931 121.223 0.183 0.000 2.334 186 L HA 0.914 5.259 4.340 0.009 0.000 0.273 186 L C -0.138 176.801 176.870 0.116 0.000 1.013 186 L CA -0.824 54.064 54.840 0.080 0.000 0.816 186 L CB 1.889 43.967 42.059 0.032 0.000 1.278 186 L HN 0.748 nan 8.230 nan 0.000 0.431 187 A N 1.606 124.432 122.820 0.011 0.000 2.342 187 A HA 0.784 5.110 4.320 0.009 0.000 0.323 187 A C -0.657 176.883 177.584 -0.073 0.000 1.125 187 A CA -0.415 51.667 52.037 0.076 0.000 0.785 187 A CB 1.879 20.907 19.000 0.048 0.000 1.221 187 A HN 0.579 nan 8.150 nan 0.000 0.463 188 S N 0.668 116.462 115.700 0.157 0.000 2.588 188 S HA 0.677 5.152 4.470 0.009 0.000 0.275 188 S C -1.234 173.692 174.600 0.543 0.000 1.130 188 S CA -0.475 57.863 58.200 0.230 0.000 0.855 188 S CB 0.509 63.931 63.200 0.371 0.000 1.116 188 S HN 0.476 nan 8.310 nan 0.000 0.472 189 Y N 2.833 123.542 120.300 0.682 0.000 2.457 189 Y HA 0.196 4.750 4.550 0.007 0.000 0.341 189 Y C 1.402 177.526 175.900 0.374 0.000 1.240 189 Y CA 0.092 58.501 58.100 0.514 0.000 1.437 189 Y CB 0.221 38.823 38.460 0.236 0.000 1.328 189 Y HN 0.649 nan 8.280 nan 0.000 0.588 190 H N 1.824 121.128 119.070 0.390 0.000 2.771 190 H HA 0.089 4.650 4.556 0.008 0.000 0.364 190 H C 0.850 176.179 175.328 0.003 0.000 1.133 190 H CA 0.350 56.510 56.048 0.187 0.000 1.423 190 H CB 1.356 31.196 29.762 0.130 0.000 1.425 190 H HN 0.585 nan 8.280 nan 0.000 0.606 191 V N 1.847 121.398 119.914 -0.605 0.000 3.630 191 V HA 0.028 4.154 4.120 0.009 0.000 0.273 191 V C 1.206 177.114 176.094 -0.311 0.000 1.248 191 V CA 0.261 62.211 62.300 -0.584 0.000 1.170 191 V CB -0.888 30.516 31.823 -0.699 0.000 0.899 191 V HN 0.531 nan 8.190 nan 0.000 0.457 192 S N 0.909 116.696 115.700 0.145 0.000 2.558 192 S HA 0.017 4.492 4.470 0.009 0.000 0.287 192 S C 1.476 176.045 174.600 -0.052 0.000 1.321 192 S CA 0.383 58.680 58.200 0.162 0.000 1.048 192 S CB 0.512 63.838 63.200 0.209 0.000 0.844 192 S HN 0.721 nan 8.310 nan 0.000 0.512 193 R N 2.328 122.815 120.500 -0.021 0.000 2.139 193 R HA -0.179 4.167 4.340 0.009 0.000 0.243 193 R C 2.180 178.444 176.300 -0.060 0.000 1.145 193 R CA 2.186 58.258 56.100 -0.047 0.000 0.976 193 R CB -0.384 29.922 30.300 0.011 0.000 0.866 193 R HN 0.937 nan 8.270 nan 0.000 0.449 194 Q N -1.093 118.684 119.800 -0.038 0.000 2.482 194 Q HA -0.040 4.305 4.340 0.009 0.000 0.209 194 Q C 0.579 176.529 176.000 -0.083 0.000 0.961 194 Q CA 1.200 56.974 55.803 -0.048 0.000 0.945 194 Q CB 0.034 28.753 28.738 -0.032 0.000 1.012 194 Q HN 0.513 nan 8.270 nan 0.000 0.515 195 N N 0.248 118.879 118.700 -0.116 0.000 2.545 195 N HA -0.041 4.704 4.740 0.009 0.000 0.190 195 N C 1.521 176.905 175.510 -0.210 0.000 1.043 195 N CA 1.014 53.963 53.050 -0.168 0.000 0.879 195 N CB 0.510 38.908 38.487 -0.149 0.000 1.210 195 N HN 0.366 nan 8.380 nan 0.000 0.437 196 T N -1.321 113.063 114.554 -0.282 0.000 2.937 196 T HA -0.056 4.299 4.350 0.009 0.000 0.260 196 T C 1.779 176.397 174.700 -0.137 0.000 1.051 196 T CA 0.762 62.663 62.100 -0.333 0.000 1.141 196 T CB -0.030 68.408 68.868 -0.718 0.000 0.879 196 T HN 0.041 nan 8.240 nan 0.000 0.459 197 Q N 1.273 121.013 119.800 -0.099 0.000 2.311 197 Q HA -0.008 4.338 4.340 0.009 0.000 0.203 197 Q C 2.011 177.991 176.000 -0.034 0.000 0.954 197 Q CA 1.368 57.148 55.803 -0.039 0.000 0.885 197 Q CB -0.075 28.648 28.738 -0.024 0.000 0.963 197 Q HN 0.804 nan 8.270 nan 0.000 0.471 198 T N -4.812 109.708 114.554 -0.056 0.000 3.081 198 T HA 0.274 4.630 4.350 0.009 0.000 0.250 198 T C 1.282 175.954 174.700 -0.047 0.000 1.100 198 T CA 0.489 62.559 62.100 -0.049 0.000 1.038 198 T CB 0.638 69.468 68.868 -0.064 0.000 0.962 198 T HN 0.383 nan 8.240 nan 0.000 0.516 199 G N 1.777 110.548 108.800 -0.050 0.000 2.175 199 G HA2 -0.323 3.642 3.960 0.009 0.000 0.244 199 G HA3 -0.323 3.642 3.960 0.009 0.000 0.244 199 G C 0.881 175.749 174.900 -0.053 0.000 0.982 199 G CA 0.422 45.504 45.100 -0.030 0.000 0.641 199 G HN 0.581 nan 8.290 nan 0.000 0.527 200 R N -0.647 119.784 120.500 -0.116 0.000 2.081 200 R HA 0.171 4.517 4.340 0.009 0.000 0.235 200 R C 0.771 176.982 176.300 -0.149 0.000 1.131 200 R CA 1.500 57.478 56.100 -0.202 0.000 0.960 200 R CB -0.108 29.975 30.300 -0.363 0.000 0.856 200 R HN 0.594 nan 8.270 nan 0.000 0.436 201 L N 1.464 122.620 121.223 -0.112 0.000 2.372 201 L HA 0.294 4.639 4.340 0.009 0.000 0.273 201 L C -0.600 176.294 176.870 0.040 0.000 0.989 201 L CA -0.354 54.482 54.840 -0.007 0.000 0.841 201 L CB 1.745 43.791 42.059 -0.021 0.000 1.225 201 L HN 0.145 nan 8.230 nan 0.000 0.414 202 T N 0.720 115.365 114.554 0.152 0.000 2.912 202 T HA 0.457 4.813 4.350 0.009 0.000 0.280 202 T C 1.197 176.146 174.700 0.415 0.000 0.989 202 T CA -0.578 61.663 62.100 0.234 0.000 0.995 202 T CB 1.212 70.169 68.868 0.148 0.000 1.077 202 T HN 0.653 nan 8.240 nan 0.000 0.531 203 R N 0.130 120.848 120.500 0.362 0.000 2.081 203 R HA -0.109 4.237 4.340 0.009 0.000 0.235 203 R C 2.460 178.849 176.300 0.148 0.000 1.131 203 R CA 1.772 57.975 56.100 0.172 0.000 0.960 203 R CB -0.369 29.940 30.300 0.015 0.000 0.856 203 R HN 0.893 nan 8.270 nan 0.000 0.436 204 E N 0.860 121.139 120.200 0.131 0.000 2.058 204 E HA -0.237 4.119 4.350 0.009 0.000 0.194 204 E C 1.996 178.672 176.600 0.126 0.000 0.997 204 E CA 1.450 57.907 56.400 0.096 0.000 0.801 204 E CB 0.004 29.751 29.700 0.078 0.000 0.746 204 E HN 0.263 nan 8.360 nan 0.000 0.450 205 M N -0.398 119.312 119.600 0.183 0.000 2.086 205 M HA -0.135 4.351 4.480 0.009 0.000 0.261 205 M C 2.152 178.627 176.300 0.292 0.000 1.067 205 M CA 1.360 56.797 55.300 0.227 0.000 1.116 205 M CB -0.276 32.443 32.600 0.198 0.000 1.348 205 M HN 0.168 nan 8.290 nan 0.000 0.407 206 F N 0.550 120.629 119.950 0.216 0.000 2.206 206 F HA -0.138 4.394 4.527 0.008 0.000 0.298 206 F C 1.932 177.780 175.800 0.080 0.000 1.090 206 F CA 0.949 59.073 58.000 0.208 0.000 1.323 206 F CB -0.235 38.959 39.000 0.323 0.000 1.028 206 F HN -0.027 nan 8.300 nan 0.000 0.492 207 L N 0.656 121.895 121.223 0.027 0.000 2.083 207 L HA -0.169 4.176 4.340 0.009 0.000 0.209 207 L C 2.258 179.050 176.870 -0.130 0.000 1.083 207 L CA 1.999 56.788 54.840 -0.085 0.000 0.752 207 L CB -1.084 40.959 42.059 -0.028 0.000 0.899 207 L HN 0.160 nan 8.230 nan 0.000 0.433 208 E N -0.675 119.484 120.200 -0.067 0.000 2.077 208 E HA -0.163 4.193 4.350 0.009 0.000 0.193 208 E C 2.099 178.615 176.600 -0.141 0.000 0.989 208 E CA 1.733 58.090 56.400 -0.071 0.000 0.800 208 E CB -0.462 29.233 29.700 -0.008 0.000 0.746 208 E HN 0.335 nan 8.360 nan 0.000 0.452 209 V N 0.744 120.535 119.914 -0.206 0.000 2.343 209 V HA -0.262 3.864 4.120 0.009 0.000 0.247 209 V C 2.510 178.410 176.094 -0.323 0.000 1.051 209 V CA 1.813 63.941 62.300 -0.287 0.000 1.036 209 V CB -0.511 31.079 31.823 -0.389 0.000 0.654 209 V HN 0.307 nan 8.190 nan 0.000 0.451 210 L N -1.200 119.767 121.223 -0.426 0.000 2.046 210 L HA -0.189 4.157 4.340 0.009 0.000 0.208 210 L C 2.607 179.368 176.870 -0.180 0.000 1.077 210 L CA 1.248 55.903 54.840 -0.308 0.000 0.747 210 L CB -0.533 41.345 42.059 -0.302 0.000 0.896 210 L HN 0.300 nan 8.230 nan 0.000 0.432 211 M N -0.577 118.928 119.600 -0.157 0.000 2.229 211 M HA -0.175 4.311 4.480 0.009 0.000 0.264 211 M C 2.178 178.409 176.300 -0.116 0.000 1.063 211 M CA 1.427 56.659 55.300 -0.113 0.000 1.114 211 M CB -0.973 31.572 32.600 -0.092 0.000 1.387 211 M HN 0.175 nan 8.290 nan 0.000 0.420 212 E N 0.737 120.856 120.200 -0.135 0.000 2.072 212 E HA -0.043 4.312 4.350 0.009 0.000 0.191 212 E C 1.962 178.473 176.600 -0.147 0.000 0.985 212 E CA 1.689 58.002 56.400 -0.144 0.000 0.801 212 E CB -0.187 29.420 29.700 -0.155 0.000 0.750 212 E HN 0.346 nan 8.360 nan 0.000 0.452 213 A N 0.983 123.721 122.820 -0.136 0.000 1.908 213 A HA -0.239 4.087 4.320 0.009 0.000 0.218 213 A C 2.093 179.623 177.584 -0.090 0.000 1.181 213 A CA 1.948 53.921 52.037 -0.106 0.000 0.627 213 A CB -0.499 18.446 19.000 -0.091 0.000 0.818 213 A HN 0.232 nan 8.150 nan 0.000 0.445 214 K N -0.930 119.418 120.400 -0.087 0.000 2.026 214 K HA -0.162 4.164 4.320 0.009 0.000 0.208 214 K C 2.411 178.968 176.600 -0.072 0.000 1.048 214 K CA 1.486 57.734 56.287 -0.065 0.000 0.929 214 K CB -0.206 32.258 32.500 -0.061 0.000 0.713 214 K HN 0.483 nan 8.250 nan 0.000 0.439 215 R N 1.296 121.741 120.500 -0.093 0.000 2.080 215 R HA -0.122 4.223 4.340 0.009 0.000 0.236 215 R C 2.228 178.458 176.300 -0.115 0.000 1.137 215 R CA 1.368 57.408 56.100 -0.099 0.000 0.943 215 R CB -0.295 29.936 30.300 -0.114 0.000 0.846 215 R HN 0.133 nan 8.270 nan 0.000 0.431 216 L N 0.078 121.199 121.223 -0.171 0.000 2.201 216 L HA -0.071 4.275 4.340 0.009 0.000 0.212 216 L C 2.353 179.175 176.870 -0.079 0.000 1.105 216 L CA 1.014 55.703 54.840 -0.251 0.000 0.775 216 L CB -0.313 41.451 42.059 -0.491 0.000 0.913 216 L HN 0.327 nan 8.230 nan 0.000 0.440 217 A N -0.584 122.211 122.820 -0.042 0.000 2.238 217 A HA 0.294 4.620 4.320 0.009 0.000 0.208 217 A C 1.762 179.347 177.584 0.001 0.000 1.177 217 A CA 0.720 52.761 52.037 0.006 0.000 0.804 217 A CB -0.323 18.672 19.000 -0.008 0.000 0.823 217 A HN 0.500 nan 8.150 nan 0.000 0.482 218 G N -1.410 107.381 108.800 -0.016 0.000 2.143 218 G HA2 -0.213 3.753 3.960 0.009 0.000 0.249 218 G HA3 -0.213 3.753 3.960 0.009 0.000 0.249 218 G C 0.165 175.053 174.900 -0.020 0.000 0.981 218 G CA 0.480 45.572 45.100 -0.014 0.000 0.665 218 G HN 0.420 nan 8.290 nan 0.000 0.528 219 L N 0.000 121.208 121.223 -0.025 0.000 2.949 219 L HA 0.000 4.346 4.340 0.009 0.000 0.249 219 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 219 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502