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 2xsn_1_A DATA FIRST_RESID 193 DATA SEQUENCE MVPWFPRKVS ELDKCHHLVT KFDPDLDLDH PGFSDQVYRQ RRKLIAEIAF DATA SEQUENCE QYRHGDPIPR VEYTAEEIAT WKEVYTTLKG LYATHACGEH LEAFALLERF DATA SEQUENCE SGYREDNIPQ LEDVSRFLKE RTGFQLRPVA GLLSARDFLA SLAFRVFQCT DATA SEQUENCE QYIRHASSPM HSPEPDCCHE LLGHVPMLAD RTFAQFSQDI GLASLGASDE DATA SEQUENCE EIEKLSTLYW FTVEFGLCKQ NGEVKAYGAG LLSSYGELLH CLSEEPEIRA DATA SEQUENCE FDPEAAAVQP YQDQTYQSVY FVSESFSDAK DKLRSYASRI QRPFSVKFDP DATA SEQUENCE YTLAIDVLDS PQAVRRSLEG VQDELDTLAH ALSAI 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 193 M HA 0.000 nan 4.480 nan 0.000 0.227 193 M C 0.000 176.370 176.300 0.116 0.000 1.140 193 M CA 0.000 55.350 55.300 0.084 0.000 0.988 193 M CB 0.000 32.646 32.600 0.077 0.000 1.302 194 V N 6.144 126.138 119.914 0.135 0.000 2.521 194 V HA 0.294 4.413 4.120 -0.002 0.000 0.286 194 V C -1.871 174.346 176.094 0.205 0.000 1.034 194 V CA -0.772 61.649 62.300 0.202 0.000 1.045 194 V CB 0.415 32.376 31.823 0.229 0.000 0.974 194 V HN 0.680 nan 8.190 nan 0.000 0.480 195 P HA -0.046 nan 4.420 nan 0.000 0.268 195 P C -0.471 177.009 177.300 0.300 0.000 1.208 195 P CA -0.266 62.986 63.100 0.254 0.000 0.777 195 P CB 0.371 32.217 31.700 0.243 0.000 0.875 196 W N 4.829 126.205 121.300 0.127 0.000 2.210 196 W HA 0.361 5.020 4.660 -0.002 0.000 0.330 196 W C -0.865 175.776 176.519 0.202 0.000 1.334 196 W CA 0.286 57.667 57.345 0.060 0.000 1.227 196 W CB -0.020 29.454 29.460 0.024 0.000 1.178 196 W HN 0.307 nan 8.180 nan 0.000 0.560 197 F N 5.247 124.535 119.950 -1.104 0.000 2.601 197 F HA 0.674 5.200 4.527 -0.001 0.000 0.309 197 F C -2.582 172.354 175.800 -1.441 0.000 1.089 197 F CA -3.546 53.848 58.000 -1.010 0.000 0.940 197 F CB 0.550 39.345 39.000 -0.341 0.000 1.273 197 F HN 0.110 nan 8.300 nan 0.000 0.450 198 P HA 0.263 nan 4.420 nan 0.000 0.271 198 P C -0.630 176.747 177.300 0.127 0.000 1.216 198 P CA -0.123 62.782 63.100 -0.325 0.000 0.776 198 P CB 1.541 33.217 31.700 -0.040 0.000 0.881 199 R N 0.843 121.400 120.500 0.095 0.000 2.476 199 R HA 0.222 4.561 4.340 -0.002 0.000 0.276 199 R C 0.394 176.867 176.300 0.288 0.000 0.941 199 R CA 0.129 56.340 56.100 0.185 0.000 1.088 199 R CB 0.597 30.875 30.300 -0.038 0.000 1.216 199 R HN 0.443 nan 8.270 nan 0.000 0.533 200 K N -0.247 120.282 120.400 0.216 0.000 2.422 200 K HA 0.187 4.506 4.320 -0.002 0.000 0.251 200 K C 0.190 176.618 176.600 -0.287 0.000 0.933 200 K CA -0.441 55.899 56.287 0.089 0.000 0.798 200 K CB 2.861 35.368 32.500 0.013 0.000 1.238 200 K HN -0.236 nan 8.250 nan 0.000 0.428 201 V N 1.903 121.604 119.914 -0.354 0.000 2.490 201 V HA -0.241 3.878 4.120 -0.002 0.000 0.250 201 V C 1.955 177.625 176.094 -0.706 0.000 1.061 201 V CA 2.761 64.619 62.300 -0.737 0.000 1.064 201 V CB -0.283 31.320 31.823 -0.367 0.000 0.670 201 V HN 0.967 nan 8.190 nan 0.000 0.461 202 S N -0.761 114.626 115.700 -0.522 0.000 2.419 202 S HA -0.205 4.264 4.470 -0.002 0.000 0.233 202 S C 1.643 176.155 174.600 -0.147 0.000 1.016 202 S CA 1.502 59.529 58.200 -0.287 0.000 0.974 202 S CB -0.595 62.570 63.200 -0.059 0.000 0.786 202 S HN 0.785 nan 8.310 nan 0.000 0.492 203 E N 0.880 120.992 120.200 -0.146 0.000 2.516 203 E HA 0.123 4.472 4.350 -0.002 0.000 0.199 203 E C 1.294 177.898 176.600 0.006 0.000 1.069 203 E CA 0.227 56.632 56.400 0.007 0.000 0.876 203 E CB -0.336 29.448 29.700 0.141 0.000 0.843 203 E HN 0.582 nan 8.360 nan 0.000 0.530 204 L N 0.693 121.824 121.223 -0.154 0.000 2.552 204 L HA -0.092 4.247 4.340 -0.002 0.000 0.227 204 L C 1.205 178.052 176.870 -0.039 0.000 1.146 204 L CA 0.251 55.030 54.840 -0.102 0.000 0.858 204 L CB -0.058 41.896 42.059 -0.175 0.000 0.969 204 L HN 0.029 nan 8.230 nan 0.000 0.451 205 D N 0.633 121.013 120.400 -0.033 0.000 2.264 205 D HA -0.130 4.509 4.640 -0.002 0.000 0.208 205 D C 1.845 178.012 176.300 -0.222 0.000 0.966 205 D CA 1.095 55.079 54.000 -0.026 0.000 0.864 205 D CB 0.131 40.936 40.800 0.008 0.000 0.933 205 D HN 0.296 nan 8.370 nan 0.000 0.499 206 K N -0.554 119.687 120.400 -0.265 0.000 2.393 206 K HA 0.134 4.453 4.320 -0.002 0.000 0.193 206 K C 0.239 176.503 176.600 -0.559 0.000 1.026 206 K CA 0.060 56.054 56.287 -0.488 0.000 1.064 206 K CB 0.660 32.976 32.500 -0.307 0.000 0.833 206 K HN 0.045 nan 8.250 nan 0.000 0.521 207 C N 2.714 121.851 119.300 -0.272 0.000 2.478 207 C HA 0.240 4.699 4.460 -0.002 0.000 0.471 207 C C 0.243 175.195 174.990 -0.065 0.000 1.146 207 C CA -0.795 58.189 59.018 -0.057 0.000 1.532 207 C CB -1.656 26.166 27.740 0.137 0.000 1.622 207 C HN 0.478 nan 8.230 nan 0.000 0.568 208 H N -2.780 116.165 119.070 -0.207 0.000 2.649 208 H HA 0.255 4.810 4.556 -0.002 0.000 0.258 208 H C -0.299 174.958 175.328 -0.119 0.000 1.165 208 H CA -0.791 55.196 56.048 -0.101 0.000 1.006 208 H CB -1.576 28.163 29.762 -0.038 0.000 1.743 208 H HN 0.555 nan 8.280 nan 0.000 0.609 209 H N 1.189 120.501 119.070 0.403 0.000 2.878 209 H HA 0.358 4.913 4.556 -0.002 0.000 0.290 209 H C -0.028 175.421 175.328 0.201 0.000 1.065 209 H CA -0.212 55.993 56.048 0.261 0.000 1.477 209 H CB 0.858 30.754 29.762 0.224 0.000 1.484 209 H HN 0.188 nan 8.280 nan 0.000 0.504 210 L N 3.562 124.937 121.223 0.253 0.000 2.360 210 L HA 0.359 4.698 4.340 -0.002 0.000 0.271 210 L C 0.203 177.177 176.870 0.174 0.000 1.057 210 L CA -1.267 53.693 54.840 0.200 0.000 0.803 210 L CB 1.291 43.462 42.059 0.187 0.000 1.207 210 L HN 0.449 nan 8.230 nan 0.000 0.445 211 V N -1.089 118.917 119.914 0.153 0.000 2.743 211 V HA 0.536 4.655 4.120 -0.002 0.000 0.301 211 V C -0.016 176.155 176.094 0.128 0.000 1.057 211 V CA -0.238 62.142 62.300 0.133 0.000 1.006 211 V CB 1.455 33.352 31.823 0.124 0.000 1.024 211 V HN 0.779 nan 8.190 nan 0.000 0.473 212 T N 4.655 119.278 114.554 0.114 0.000 2.963 212 T HA 0.532 4.881 4.350 -0.002 0.000 0.343 212 T C -0.430 174.341 174.700 0.118 0.000 1.146 212 T CA -0.362 61.803 62.100 0.108 0.000 1.016 212 T CB 0.169 69.088 68.868 0.085 0.000 1.046 212 T HN 0.969 nan 8.240 nan 0.000 0.496 213 K N 2.590 123.082 120.400 0.154 0.000 2.553 213 K HA 0.452 4.771 4.320 -0.002 0.000 0.250 213 K C -0.786 175.997 176.600 0.305 0.000 0.953 213 K CA -0.968 55.437 56.287 0.196 0.000 0.800 213 K CB 1.147 33.753 32.500 0.176 0.000 1.243 213 K HN 0.290 nan 8.250 nan 0.000 0.435 214 F N 2.330 122.359 119.950 0.132 0.000 2.891 214 F HA -0.245 4.281 4.527 -0.001 0.000 0.272 214 F C -0.952 175.005 175.800 0.262 0.000 1.004 214 F CA 1.194 59.311 58.000 0.194 0.000 0.938 214 F CB -0.704 38.402 39.000 0.176 0.000 0.939 214 F HN 0.790 nan 8.300 nan 0.000 0.833 215 D N 2.749 123.196 120.400 0.078 0.000 2.225 215 D HA 0.368 5.007 4.640 -0.002 0.000 0.248 215 D C -1.555 174.619 176.300 -0.210 0.000 1.096 215 D CA -1.927 52.051 54.000 -0.037 0.000 0.863 215 D CB 1.387 42.196 40.800 0.014 0.000 1.156 215 D HN -0.002 nan 8.370 nan 0.000 0.450 216 P HA -0.026 nan 4.420 nan 0.000 0.225 216 P C -0.112 177.100 177.300 -0.146 0.000 1.148 216 P CA 0.880 63.633 63.100 -0.578 0.000 0.779 216 P CB 0.366 31.691 31.700 -0.625 0.000 0.780 217 D N -1.569 118.785 120.400 -0.075 0.000 2.259 217 D HA 0.037 4.676 4.640 -0.002 0.000 0.216 217 D C 1.797 178.208 176.300 0.185 0.000 0.961 217 D CA 0.743 54.742 54.000 -0.001 0.000 0.878 217 D CB -0.290 40.490 40.800 -0.035 0.000 1.009 217 D HN 0.087 nan 8.370 nan 0.000 0.490 218 L N -0.097 121.197 121.223 0.119 0.000 2.168 218 L HA 0.099 4.438 4.340 -0.002 0.000 0.203 218 L C 0.586 177.491 176.870 0.057 0.000 1.078 218 L CA 0.425 55.324 54.840 0.099 0.000 0.780 218 L CB 0.125 42.217 42.059 0.055 0.000 0.939 218 L HN -0.026 nan 8.230 nan 0.000 0.451 219 D N 0.842 121.260 120.400 0.029 0.000 2.339 219 D HA 0.097 4.736 4.640 -0.002 0.000 0.241 219 D C 0.623 176.778 176.300 -0.242 0.000 1.183 219 D CA -0.162 53.801 54.000 -0.062 0.000 0.859 219 D CB 1.977 42.765 40.800 -0.020 0.000 1.067 219 D HN -0.070 nan 8.370 nan 0.000 0.484 220 L N 3.577 124.467 121.223 -0.555 0.000 2.478 220 L HA 0.097 4.436 4.340 -0.002 0.000 0.223 220 L C 0.918 177.533 176.870 -0.425 0.000 1.140 220 L CA 1.306 55.498 54.840 -1.079 0.000 0.842 220 L CB 0.125 41.631 42.059 -0.922 0.000 0.953 220 L HN 0.221 nan 8.230 nan 0.000 0.452 221 D N -1.497 118.800 120.400 -0.172 0.000 2.339 221 D HA -0.039 4.600 4.640 -0.002 0.000 0.217 221 D C 0.337 176.669 176.300 0.054 0.000 1.050 221 D CA 0.172 54.165 54.000 -0.011 0.000 0.856 221 D CB -0.181 40.664 40.800 0.074 0.000 0.922 221 D HN 0.414 nan 8.370 nan 0.000 0.518 222 H N 1.568 120.513 119.070 -0.208 0.000 2.886 222 H HA 0.017 4.572 4.556 -0.001 0.000 0.329 222 H C -1.542 173.687 175.328 -0.164 0.000 1.044 222 H CA -0.992 54.781 56.048 -0.458 0.000 1.456 222 H CB 1.741 31.153 29.762 -0.584 0.000 1.464 222 H HN -0.161 nan 8.280 nan 0.000 0.573 223 P HA -0.068 nan 4.420 nan 0.000 0.219 223 P C 1.165 178.147 177.300 -0.530 0.000 1.146 223 P CA 1.532 64.480 63.100 -0.252 0.000 0.808 223 P CB 0.116 31.686 31.700 -0.215 0.000 0.779 224 G N -2.127 106.524 108.800 -0.247 0.000 3.042 224 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.212 224 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.212 224 G C 1.103 176.013 174.900 0.016 0.000 1.166 224 G CA -0.323 44.600 45.100 -0.296 0.000 0.767 224 G HN 0.123 nan 8.290 nan 0.000 0.546 225 F N 2.554 122.477 119.950 -0.044 0.000 2.087 225 F HA -0.190 4.336 4.527 -0.002 0.000 0.299 225 F C 2.382 178.158 175.800 -0.040 0.000 1.100 225 F CA 2.083 60.042 58.000 -0.068 0.000 1.226 225 F CB 0.057 39.023 39.000 -0.057 0.000 0.983 225 F HN 0.141 nan 8.300 nan 0.000 0.479 226 S N -1.164 114.566 115.700 0.051 0.000 2.593 226 S HA -0.023 4.446 4.470 -0.002 0.000 0.217 226 S C 0.119 174.708 174.600 -0.019 0.000 0.966 226 S CA 0.098 58.301 58.200 0.005 0.000 0.914 226 S CB -0.331 62.932 63.200 0.105 0.000 0.776 226 S HN 0.304 nan 8.310 nan 0.000 0.523 227 D N 1.442 121.839 120.400 -0.005 0.000 2.443 227 D HA 0.242 4.882 4.640 -0.002 0.000 0.221 227 D C 0.768 177.107 176.300 0.065 0.000 1.097 227 D CA -0.210 53.843 54.000 0.088 0.000 0.865 227 D CB 1.108 42.048 40.800 0.234 0.000 1.034 227 D HN -0.115 nan 8.370 nan 0.000 0.511 228 Q N 2.364 122.175 119.800 0.018 0.000 2.224 228 Q HA -0.045 4.294 4.340 -0.002 0.000 0.203 228 Q C 1.681 177.692 176.000 0.018 0.000 0.970 228 Q CA 0.917 56.712 55.803 -0.014 0.000 0.865 228 Q CB 0.082 28.802 28.738 -0.030 0.000 0.922 228 Q HN 0.416 nan 8.270 nan 0.000 0.445 229 V N -0.206 119.746 119.914 0.063 0.000 2.307 229 V HA -0.242 3.877 4.120 -0.002 0.000 0.245 229 V C 1.858 178.010 176.094 0.096 0.000 1.045 229 V CA 1.911 64.253 62.300 0.069 0.000 1.024 229 V CB -0.754 31.118 31.823 0.082 0.000 0.651 229 V HN 0.402 nan 8.190 nan 0.000 0.449 230 Y N 1.231 121.567 120.300 0.061 0.000 2.128 230 Y HA -0.240 4.309 4.550 -0.001 0.000 0.284 230 Y C 2.721 178.637 175.900 0.027 0.000 1.154 230 Y CA 1.855 60.013 58.100 0.096 0.000 1.149 230 Y CB -0.230 38.377 38.460 0.245 0.000 0.976 230 Y HN 0.070 nan 8.280 nan 0.000 0.505 231 R N -0.605 119.898 120.500 0.005 0.000 2.120 231 R HA -0.196 4.143 4.340 -0.002 0.000 0.234 231 R C 2.239 178.449 176.300 -0.151 0.000 1.123 231 R CA 1.511 57.535 56.100 -0.127 0.000 0.975 231 R CB -0.225 30.008 30.300 -0.111 0.000 0.866 231 R HN 0.301 nan 8.270 nan 0.000 0.446 232 Q N 0.172 119.913 119.800 -0.099 0.000 2.083 232 Q HA -0.111 4.228 4.340 -0.002 0.000 0.198 232 Q C 1.927 177.866 176.000 -0.102 0.000 0.969 232 Q CA 1.487 57.241 55.803 -0.082 0.000 0.838 232 Q CB -0.065 28.645 28.738 -0.047 0.000 0.900 232 Q HN 0.021 nan 8.270 nan 0.000 0.436 233 R N -0.188 120.238 120.500 -0.123 0.000 2.081 233 R HA -0.032 4.307 4.340 -0.002 0.000 0.235 233 R C 1.975 178.164 176.300 -0.186 0.000 1.131 233 R CA 1.324 57.346 56.100 -0.131 0.000 0.960 233 R CB -0.051 30.182 30.300 -0.113 0.000 0.856 233 R HN 0.040 nan 8.270 nan 0.000 0.436 234 R N 0.732 121.042 120.500 -0.316 0.000 2.081 234 R HA -0.140 4.199 4.340 -0.002 0.000 0.235 234 R C 2.152 178.329 176.300 -0.205 0.000 1.131 234 R CA 1.734 57.631 56.100 -0.339 0.000 0.960 234 R CB -0.559 29.438 30.300 -0.504 0.000 0.856 234 R HN 0.345 nan 8.270 nan 0.000 0.436 235 K N 0.766 121.075 120.400 -0.152 0.000 2.032 235 K HA -0.158 4.162 4.320 -0.002 0.000 0.209 235 K C 2.205 178.777 176.600 -0.046 0.000 1.048 235 K CA 1.225 57.468 56.287 -0.074 0.000 0.927 235 K CB -0.233 32.232 32.500 -0.058 0.000 0.712 235 K HN 0.032 nan 8.250 nan 0.000 0.441 236 L N 1.256 122.442 121.223 -0.062 0.000 1.994 236 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 236 L C 2.165 179.003 176.870 -0.053 0.000 1.071 236 L CA 1.538 56.350 54.840 -0.047 0.000 0.745 236 L CB -0.187 41.838 42.059 -0.056 0.000 0.892 236 L HN 0.237 nan 8.230 nan 0.000 0.431 237 I N -0.564 119.963 120.570 -0.071 0.000 2.394 237 I HA -0.252 3.917 4.170 -0.002 0.000 0.251 237 I C 2.579 178.641 176.117 -0.091 0.000 1.136 237 I CA 0.987 62.250 61.300 -0.061 0.000 1.425 237 I CB -0.563 37.432 38.000 -0.010 0.000 1.079 237 I HN 0.346 nan 8.210 nan 0.000 0.425 238 A N 0.338 123.078 122.820 -0.133 0.000 1.933 238 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 238 A C 2.232 179.603 177.584 -0.354 0.000 1.175 238 A CA 1.390 53.243 52.037 -0.307 0.000 0.628 238 A CB -0.355 18.508 19.000 -0.229 0.000 0.814 238 A HN 0.307 nan 8.150 nan 0.000 0.444 239 E N 0.042 120.226 120.200 -0.028 0.000 2.153 239 E HA -0.136 4.213 4.350 -0.002 0.000 0.194 239 E C 1.937 178.579 176.600 0.069 0.000 0.988 239 E CA 0.882 57.363 56.400 0.135 0.000 0.811 239 E CB -0.386 29.379 29.700 0.108 0.000 0.746 239 E HN 0.748 nan 8.360 nan 0.000 0.466 240 I N 0.997 121.563 120.570 -0.007 0.000 2.163 240 I HA -0.287 3.882 4.170 -0.002 0.000 0.243 240 I C 2.472 178.601 176.117 0.020 0.000 1.085 240 I CA 1.254 62.557 61.300 0.005 0.000 1.347 240 I CB -0.358 37.624 38.000 -0.029 0.000 1.044 240 I HN 0.009 nan 8.210 nan 0.000 0.408 241 A N 0.615 123.385 122.820 -0.084 0.000 1.898 241 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 241 A C 2.025 179.614 177.584 0.008 0.000 1.181 241 A CA 1.413 53.388 52.037 -0.104 0.000 0.620 241 A CB -0.830 18.009 19.000 -0.267 0.000 0.819 241 A HN 0.322 nan 8.150 nan 0.000 0.442 242 F N 0.116 120.109 119.950 0.071 0.000 2.234 242 F HA -0.107 4.419 4.527 -0.002 0.000 0.299 242 F C 2.587 178.431 175.800 0.073 0.000 1.087 242 F CA 1.318 59.353 58.000 0.058 0.000 1.340 242 F CB -0.712 38.297 39.000 0.015 0.000 1.031 242 F HN 0.305 nan 8.300 nan 0.000 0.500 243 Q N -1.403 118.545 119.800 0.245 0.000 2.230 243 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 243 Q C 0.207 176.293 176.000 0.144 0.000 0.963 243 Q CA 0.359 56.257 55.803 0.157 0.000 0.866 243 Q CB -0.248 28.559 28.738 0.114 0.000 0.931 243 Q HN 0.373 nan 8.270 nan 0.000 0.452 244 Y N 1.929 122.271 120.300 0.070 0.000 2.620 244 Y HA -0.048 4.502 4.550 -0.001 0.000 0.330 244 Y C -0.253 175.688 175.900 0.069 0.000 1.186 244 Y CA 0.408 58.540 58.100 0.054 0.000 1.467 244 Y CB 0.353 38.840 38.460 0.044 0.000 1.262 244 Y HN -0.128 nan 8.280 nan 0.000 0.550 245 R N 4.277 124.436 120.500 -0.568 0.000 2.628 245 R HA 0.140 4.479 4.340 -0.002 0.000 0.288 245 R C -1.201 174.745 176.300 -0.590 0.000 0.980 245 R CA -1.339 54.548 56.100 -0.355 0.000 0.891 245 R CB 0.918 31.111 30.300 -0.177 0.000 1.188 245 R HN 0.849 nan 8.270 nan 0.000 0.450 246 H N 0.277 119.184 119.070 -0.272 0.000 3.115 246 H HA 0.096 4.651 4.556 -0.002 0.000 0.324 246 H C 1.342 176.569 175.328 -0.168 0.000 1.007 246 H CA 2.621 58.584 56.048 -0.142 0.000 1.385 246 H CB 0.329 30.078 29.762 -0.023 0.000 1.351 246 H HN 0.904 nan 8.280 nan 0.000 0.592 247 G N 3.643 111.947 108.800 -0.826 0.000 2.254 247 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.225 247 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.225 247 G C -0.016 174.706 174.900 -0.295 0.000 1.003 247 G CA 0.071 44.860 45.100 -0.518 0.000 0.622 247 G HN 0.714 nan 8.290 nan 0.000 0.507 248 D N 3.049 123.226 120.400 -0.372 0.000 2.382 248 D HA 0.461 5.100 4.640 -0.002 0.000 0.240 248 D C -1.604 174.696 176.300 -0.000 0.000 1.146 248 D CA -0.643 53.212 54.000 -0.242 0.000 0.897 248 D CB 0.860 41.395 40.800 -0.442 0.000 1.197 248 D HN 0.272 nan 8.370 nan 0.000 0.432 249 P HA 0.156 nan 4.420 nan 0.000 0.271 249 P C -0.114 177.319 177.300 0.223 0.000 1.216 249 P CA -0.284 62.883 63.100 0.112 0.000 0.776 249 P CB 0.535 32.270 31.700 0.057 0.000 0.881 250 I N 4.742 125.425 120.570 0.188 0.000 2.587 250 I HA 0.074 4.243 4.170 -0.002 0.000 0.284 250 I C -1.698 174.463 176.117 0.073 0.000 1.134 250 I CA -1.611 59.756 61.300 0.111 0.000 1.410 250 I CB -0.379 37.622 38.000 0.002 0.000 1.392 250 I HN 0.217 nan 8.210 nan 0.000 0.545 251 P HA 0.165 nan 4.420 nan 0.000 0.269 251 P C -0.749 176.548 177.300 -0.005 0.000 1.209 251 P CA -0.269 62.852 63.100 0.036 0.000 0.776 251 P CB 0.489 32.213 31.700 0.039 0.000 0.876 252 R N 0.974 121.462 120.500 -0.019 0.000 2.457 252 R HA 0.548 4.887 4.340 -0.002 0.000 0.284 252 R C -0.719 175.515 176.300 -0.109 0.000 1.024 252 R CA -0.980 55.093 56.100 -0.045 0.000 1.025 252 R CB 0.959 31.241 30.300 -0.031 0.000 1.063 252 R HN 0.243 nan 8.270 nan 0.000 0.493 253 V N 1.832 121.627 119.914 -0.198 0.000 2.448 253 V HA 0.142 4.261 4.120 -0.002 0.000 0.295 253 V C 0.065 175.873 176.094 -0.476 0.000 1.025 253 V CA -0.689 61.362 62.300 -0.414 0.000 0.859 253 V CB 1.576 32.990 31.823 -0.682 0.000 0.988 253 V HN 0.731 nan 8.190 nan 0.000 0.431 254 E N 4.168 124.168 120.200 -0.334 0.000 1.996 254 E HA 0.249 4.598 4.350 -0.002 0.000 0.280 254 E C -1.283 175.172 176.600 -0.243 0.000 1.092 254 E CA -0.418 55.858 56.400 -0.207 0.000 0.862 254 E CB 0.356 29.990 29.700 -0.109 0.000 1.066 254 E HN 0.614 nan 8.360 nan 0.000 0.396 255 Y N 2.109 122.376 120.300 -0.054 0.000 2.346 255 Y HA 0.037 4.586 4.550 -0.001 0.000 0.330 255 Y C 1.421 177.304 175.900 -0.028 0.000 1.178 255 Y CA -0.278 57.796 58.100 -0.044 0.000 1.331 255 Y CB 0.947 39.361 38.460 -0.076 0.000 1.253 255 Y HN 0.418 nan 8.280 nan 0.000 0.529 256 T N -1.256 113.387 114.554 0.149 0.000 2.828 256 T HA 0.386 4.735 4.350 -0.002 0.000 0.290 256 T C 1.289 176.041 174.700 0.086 0.000 1.019 256 T CA -0.327 61.826 62.100 0.089 0.000 1.031 256 T CB 1.228 70.142 68.868 0.076 0.000 1.001 256 T HN 0.779 nan 8.240 nan 0.000 0.531 257 A N 0.232 123.085 122.820 0.055 0.000 1.940 257 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 257 A C 2.305 179.920 177.584 0.051 0.000 1.176 257 A CA 1.956 54.019 52.037 0.044 0.000 0.631 257 A CB -1.170 17.848 19.000 0.031 0.000 0.814 257 A HN 1.053 nan 8.150 nan 0.000 0.446 258 E N -0.147 120.086 120.200 0.055 0.000 2.077 258 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 258 E C 1.887 178.532 176.600 0.074 0.000 0.989 258 E CA 1.448 57.879 56.400 0.052 0.000 0.800 258 E CB -0.147 29.579 29.700 0.045 0.000 0.746 258 E HN 0.756 nan 8.360 nan 0.000 0.452 259 E N 0.168 120.433 120.200 0.107 0.000 2.072 259 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 259 E C 2.173 178.830 176.600 0.096 0.000 0.985 259 E CA 1.197 57.679 56.400 0.137 0.000 0.801 259 E CB -0.048 29.784 29.700 0.220 0.000 0.750 259 E HN 0.387 nan 8.360 nan 0.000 0.452 260 I N 0.950 121.560 120.570 0.067 0.000 2.394 260 I HA -0.215 3.954 4.170 -0.002 0.000 0.251 260 I C 2.461 178.648 176.117 0.117 0.000 1.136 260 I CA 0.717 62.047 61.300 0.050 0.000 1.425 260 I CB -0.213 37.791 38.000 0.006 0.000 1.079 260 I HN 0.076 nan 8.210 nan 0.000 0.425 261 A N 0.555 123.426 122.820 0.084 0.000 1.930 261 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 261 A C 2.391 180.021 177.584 0.076 0.000 1.175 261 A CA 2.262 54.341 52.037 0.069 0.000 0.627 261 A CB -1.002 18.023 19.000 0.043 0.000 0.815 261 A HN 0.368 nan 8.150 nan 0.000 0.443 262 T N -0.964 113.645 114.554 0.091 0.000 2.708 262 T HA -0.197 4.152 4.350 -0.002 0.000 0.266 262 T C 1.650 176.423 174.700 0.120 0.000 1.037 262 T CA 1.182 63.336 62.100 0.091 0.000 1.146 262 T CB -0.428 68.502 68.868 0.104 0.000 0.865 262 T HN 0.716 nan 8.240 nan 0.000 0.435 263 W N 2.726 124.011 121.300 -0.025 0.000 2.317 263 W HA -0.195 4.464 4.660 -0.001 0.000 0.318 263 W C 2.178 178.707 176.519 0.017 0.000 1.227 263 W CA 1.663 58.988 57.345 -0.034 0.000 1.269 263 W CB -0.437 28.944 29.460 -0.132 0.000 1.155 263 W HN 0.220 nan 8.180 nan 0.000 0.484 264 K N 0.406 120.863 120.400 0.096 0.000 2.044 264 K HA -0.306 4.013 4.320 -0.002 0.000 0.210 264 K C 2.038 178.616 176.600 -0.036 0.000 1.049 264 K CA 2.272 58.569 56.287 0.017 0.000 0.927 264 K CB -0.387 32.155 32.500 0.071 0.000 0.713 264 K HN -0.017 nan 8.250 nan 0.000 0.443 265 E N 0.263 120.444 120.200 -0.031 0.000 2.038 265 E HA -0.156 4.193 4.350 -0.002 0.000 0.195 265 E C 1.809 178.347 176.600 -0.102 0.000 1.000 265 E CA 1.712 58.078 56.400 -0.056 0.000 0.803 265 E CB -0.190 29.488 29.700 -0.037 0.000 0.750 265 E HN 0.154 nan 8.360 nan 0.000 0.448 266 V N 0.283 120.124 119.914 -0.122 0.000 2.261 266 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 266 V C 2.169 178.119 176.094 -0.240 0.000 1.047 266 V CA 2.182 64.386 62.300 -0.161 0.000 1.015 266 V CB -0.869 30.866 31.823 -0.146 0.000 0.642 266 V HN 0.377 nan 8.190 nan 0.000 0.446 267 Y N 1.516 121.509 120.300 -0.512 0.000 2.070 267 Y HA -0.316 4.234 4.550 -0.001 0.000 0.280 267 Y C 2.772 178.506 175.900 -0.277 0.000 1.148 267 Y CA 2.592 60.391 58.100 -0.501 0.000 1.125 267 Y CB -0.697 37.321 38.460 -0.737 0.000 0.975 267 Y HN 0.223 nan 8.280 nan 0.000 0.492 268 T N -0.507 114.046 114.554 -0.003 0.000 2.652 268 T HA -0.257 4.092 4.350 -0.002 0.000 0.267 268 T C 1.863 176.470 174.700 -0.154 0.000 1.039 268 T CA 2.732 64.816 62.100 -0.028 0.000 1.153 268 T CB -0.961 67.911 68.868 0.006 0.000 0.863 268 T HN 0.691 nan 8.240 nan 0.000 0.428 269 T N 1.494 115.945 114.554 -0.171 0.000 2.708 269 T HA -0.017 4.332 4.350 -0.002 0.000 0.266 269 T C 2.070 176.708 174.700 -0.102 0.000 1.037 269 T CA 1.006 63.004 62.100 -0.171 0.000 1.146 269 T CB -0.827 67.870 68.868 -0.286 0.000 0.865 269 T HN 0.243 nan 8.240 nan 0.000 0.435 270 L N 0.694 121.751 121.223 -0.277 0.000 2.056 270 L HA 0.004 4.343 4.340 -0.002 0.000 0.207 270 L C 3.107 179.286 176.870 -1.153 0.000 1.078 270 L CA 1.474 55.950 54.840 -0.607 0.000 0.749 270 L CB -0.492 41.189 42.059 -0.630 0.000 0.901 270 L HN 0.257 nan 8.230 nan 0.000 0.433 271 K N 0.037 119.835 120.400 -1.004 0.000 2.113 271 K HA -0.196 4.123 4.320 -0.002 0.000 0.208 271 K C 1.964 178.283 176.600 -0.469 0.000 1.047 271 K CA 1.459 57.235 56.287 -0.852 0.000 0.928 271 K CB -0.296 31.894 32.500 -0.516 0.000 0.716 271 K HN 0.414 nan 8.250 nan 0.000 0.446 272 G N 0.652 109.261 108.800 -0.318 0.000 2.422 272 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.218 272 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.218 272 G C 1.294 176.102 174.900 -0.153 0.000 1.140 272 G CA 0.309 45.313 45.100 -0.159 0.000 0.775 272 G HN 0.186 nan 8.290 nan 0.000 0.545 273 L N -0.597 120.466 121.223 -0.267 0.000 2.341 273 L HA 0.254 4.593 4.340 -0.002 0.000 0.214 273 L C 2.380 179.190 176.870 -0.099 0.000 1.115 273 L CA 0.495 55.165 54.840 -0.282 0.000 0.820 273 L CB -0.435 41.293 42.059 -0.551 0.000 0.944 273 L HN 0.181 nan 8.230 nan 0.000 0.452 274 Y N -0.368 119.806 120.300 -0.209 0.000 2.181 274 Y HA -0.190 4.359 4.550 -0.002 0.000 0.288 274 Y C 2.567 178.399 175.900 -0.114 0.000 1.146 274 Y CA 0.595 58.571 58.100 -0.206 0.000 1.164 274 Y CB -1.460 36.821 38.460 -0.300 0.000 0.982 274 Y HN 0.210 nan 8.280 nan 0.000 0.515 275 A N -0.099 122.763 122.820 0.071 0.000 1.917 275 A HA -0.252 4.067 4.320 -0.002 0.000 0.219 275 A C 2.330 179.918 177.584 0.007 0.000 1.182 275 A CA 2.966 55.019 52.037 0.027 0.000 0.633 275 A CB -1.210 17.796 19.000 0.009 0.000 0.819 275 A HN 0.538 nan 8.150 nan 0.000 0.448 276 T N -4.764 109.808 114.554 0.029 0.000 3.031 276 T HA 0.077 4.426 4.350 -0.002 0.000 0.254 276 T C 1.572 176.179 174.700 -0.155 0.000 1.060 276 T CA 1.406 63.480 62.100 -0.043 0.000 1.135 276 T CB -0.287 68.575 68.868 -0.011 0.000 0.896 276 T HN 0.572 nan 8.240 nan 0.000 0.472 277 H N 1.281 120.284 119.070 -0.111 0.000 2.681 277 H HA 0.697 5.252 4.556 -0.002 0.000 0.268 277 H C 1.177 176.406 175.328 -0.165 0.000 0.967 277 H CA 0.001 55.961 56.048 -0.147 0.000 1.233 277 H CB 0.067 29.720 29.762 -0.182 0.000 1.445 277 H HN 0.535 nan 8.280 nan 0.000 0.494 278 A N 1.164 123.959 122.820 -0.042 0.000 2.371 278 A HA 0.366 4.685 4.320 -0.002 0.000 0.257 278 A C 0.625 178.136 177.584 -0.121 0.000 1.089 278 A CA -0.285 51.640 52.037 -0.187 0.000 0.794 278 A CB -0.153 18.654 19.000 -0.323 0.000 1.029 278 A HN 0.612 nan 8.150 nan 0.000 0.488 279 C N 1.347 120.578 119.300 -0.116 0.000 2.657 279 C HA 0.593 5.052 4.460 -0.002 0.000 0.404 279 C C 1.816 176.791 174.990 -0.025 0.000 1.291 279 C CA -0.104 58.887 59.018 -0.046 0.000 2.218 279 C CB -0.216 27.537 27.740 0.021 0.000 2.687 279 C HN 1.132 nan 8.230 nan 0.000 0.634 280 G N 1.000 109.791 108.800 -0.016 0.000 2.505 280 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.220 280 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.220 280 G C 1.266 176.157 174.900 -0.016 0.000 1.145 280 G CA 1.423 46.515 45.100 -0.014 0.000 0.761 280 G HN 0.911 nan 8.290 nan 0.000 0.571 281 E N -0.768 119.424 120.200 -0.014 0.000 2.150 281 E HA -0.052 4.297 4.350 -0.002 0.000 0.193 281 E C 2.018 178.560 176.600 -0.097 0.000 0.985 281 E CA 1.214 57.576 56.400 -0.064 0.000 0.814 281 E CB -0.261 29.361 29.700 -0.129 0.000 0.752 281 E HN 0.778 nan 8.360 nan 0.000 0.466 282 H N -0.011 118.939 119.070 -0.200 0.000 2.333 282 H HA 0.051 4.606 4.556 -0.002 0.000 0.302 282 H C 1.830 177.050 175.328 -0.180 0.000 1.075 282 H CA 1.261 57.158 56.048 -0.251 0.000 1.348 282 H CB -0.085 29.452 29.762 -0.375 0.000 1.393 282 H HN 0.057 nan 8.280 nan 0.000 0.509 283 L N 0.404 121.567 121.223 -0.099 0.000 2.012 283 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 283 L C 2.674 179.514 176.870 -0.049 0.000 1.073 283 L CA 1.974 56.768 54.840 -0.078 0.000 0.748 283 L CB -0.521 41.525 42.059 -0.021 0.000 0.891 283 L HN 0.520 nan 8.230 nan 0.000 0.431 284 E N 0.170 120.343 120.200 -0.044 0.000 2.077 284 E HA -0.249 4.100 4.350 -0.002 0.000 0.193 284 E C 2.174 178.766 176.600 -0.013 0.000 0.989 284 E CA 1.292 57.682 56.400 -0.016 0.000 0.800 284 E CB 0.028 29.721 29.700 -0.011 0.000 0.746 284 E HN 0.474 nan 8.360 nan 0.000 0.452 285 A N 0.370 123.154 122.820 -0.060 0.000 1.897 285 A HA -0.118 4.202 4.320 -0.002 0.000 0.215 285 A C 1.957 179.427 177.584 -0.190 0.000 1.181 285 A CA 0.872 52.878 52.037 -0.052 0.000 0.620 285 A CB -0.828 18.118 19.000 -0.090 0.000 0.821 285 A HN 0.443 nan 8.150 nan 0.000 0.443 286 F N 1.026 120.718 119.950 -0.431 0.000 2.095 286 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 286 F C 2.592 178.224 175.800 -0.280 0.000 1.104 286 F CA 1.386 59.108 58.000 -0.464 0.000 1.232 286 F CB -0.304 38.387 39.000 -0.514 0.000 0.987 286 F HN 0.255 nan 8.300 nan 0.000 0.475 287 A N -0.042 122.768 122.820 -0.016 0.000 1.933 287 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 287 A C 2.236 179.752 177.584 -0.115 0.000 1.175 287 A CA 1.721 53.743 52.037 -0.026 0.000 0.628 287 A CB -1.064 17.949 19.000 0.021 0.000 0.814 287 A HN 0.478 nan 8.150 nan 0.000 0.444 288 L N -1.034 120.147 121.223 -0.070 0.000 2.156 288 L HA -0.069 4.270 4.340 -0.002 0.000 0.208 288 L C 2.373 179.172 176.870 -0.119 0.000 1.095 288 L CA 0.558 55.444 54.840 0.077 0.000 0.770 288 L CB -0.322 41.985 42.059 0.414 0.000 0.914 288 L HN 0.347 nan 8.230 nan 0.000 0.439 289 L N -0.773 120.120 121.223 -0.551 0.000 2.109 289 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 289 L C 2.451 179.027 176.870 -0.490 0.000 1.086 289 L CA 1.048 55.351 54.840 -0.895 0.000 0.760 289 L CB -0.392 40.714 42.059 -1.588 0.000 0.910 289 L HN 0.198 nan 8.230 nan 0.000 0.437 290 E N 0.007 119.956 120.200 -0.418 0.000 2.118 290 E HA -0.276 4.073 4.350 -0.002 0.000 0.195 290 E C 2.248 178.754 176.600 -0.158 0.000 0.992 290 E CA 1.265 57.562 56.400 -0.172 0.000 0.804 290 E CB -0.062 29.574 29.700 -0.105 0.000 0.741 290 E HN 0.365 nan 8.360 nan 0.000 0.458 291 R N -0.514 119.816 120.500 -0.284 0.000 2.210 291 R HA -0.021 4.318 4.340 -0.002 0.000 0.203 291 R C 1.104 177.090 176.300 -0.523 0.000 1.010 291 R CA 0.804 56.634 56.100 -0.450 0.000 1.008 291 R CB 0.242 30.160 30.300 -0.637 0.000 0.923 291 R HN 0.087 nan 8.270 nan 0.000 0.469 292 F N -0.997 118.941 119.950 -0.020 0.000 2.747 292 F HA 0.350 4.876 4.527 -0.002 0.000 0.305 292 F C 1.410 177.219 175.800 0.015 0.000 1.065 292 F CA -0.151 57.874 58.000 0.042 0.000 1.230 292 F CB 0.795 39.906 39.000 0.185 0.000 1.027 292 F HN -0.131 nan 8.300 nan 0.000 0.607 293 S N -0.511 115.228 115.700 0.066 0.000 2.568 293 S HA 0.388 4.857 4.470 -0.002 0.000 0.232 293 S C 1.406 176.073 174.600 0.111 0.000 0.975 293 S CA 0.353 58.595 58.200 0.071 0.000 0.949 293 S CB 0.157 63.331 63.200 -0.043 0.000 0.829 293 S HN 0.500 nan 8.310 nan 0.000 0.479 294 G N 1.391 110.232 108.800 0.069 0.000 2.198 294 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.257 294 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.257 294 G C -0.345 174.555 174.900 -0.001 0.000 1.042 294 G CA -0.359 44.748 45.100 0.013 0.000 0.791 294 G HN 0.499 nan 8.290 nan 0.000 0.502 295 Y N 1.186 121.408 120.300 -0.130 0.000 2.539 295 Y HA 0.519 5.068 4.550 -0.002 0.000 0.352 295 Y C 1.268 177.128 175.900 -0.067 0.000 1.004 295 Y CA 0.060 58.124 58.100 -0.059 0.000 1.278 295 Y CB 0.488 38.858 38.460 -0.150 0.000 1.136 295 Y HN 0.614 nan 8.280 nan 0.000 0.528 296 R N 1.071 121.497 120.500 -0.124 0.000 2.692 296 R HA 0.305 4.644 4.340 -0.002 0.000 0.269 296 R C 0.365 176.381 176.300 -0.473 0.000 1.030 296 R CA -0.948 55.002 56.100 -0.249 0.000 0.882 296 R CB 0.942 31.191 30.300 -0.085 0.000 1.250 296 R HN 0.530 nan 8.270 nan 0.000 0.465 297 E N 0.933 120.859 120.200 -0.456 0.000 2.160 297 E HA -0.238 4.111 4.350 -0.002 0.000 0.195 297 E C -0.068 176.534 176.600 0.004 0.000 0.991 297 E CA 2.061 58.305 56.400 -0.260 0.000 0.810 297 E CB -0.247 29.442 29.700 -0.018 0.000 0.742 297 E HN 0.794 nan 8.360 nan 0.000 0.466 298 D N -0.291 120.091 120.400 -0.029 0.000 2.358 298 D HA 0.108 4.747 4.640 -0.002 0.000 0.224 298 D C -0.351 175.902 176.300 -0.079 0.000 1.123 298 D CA -0.338 53.652 54.000 -0.016 0.000 0.833 298 D CB 0.127 40.915 40.800 -0.020 0.000 0.946 298 D HN 0.052 nan 8.370 nan 0.000 0.505 299 N N 0.008 118.604 118.700 -0.173 0.000 2.406 299 N HA 0.274 5.013 4.740 -0.002 0.000 0.283 299 N C -1.744 173.287 175.510 -0.798 0.000 1.074 299 N CA -0.570 52.277 53.050 -0.338 0.000 0.916 299 N CB 1.554 39.902 38.487 -0.232 0.000 1.639 299 N HN -0.035 nan 8.380 nan 0.000 0.485 300 I N 3.709 123.697 120.570 -0.970 0.000 2.352 300 I HA 0.329 4.498 4.170 -0.002 0.000 0.290 300 I C -1.860 173.704 176.117 -0.921 0.000 1.036 300 I CA -1.736 58.660 61.300 -1.507 0.000 1.336 300 I CB 0.979 38.068 38.000 -1.519 0.000 1.407 300 I HN 0.396 nan 8.210 nan 0.000 0.497 301 P HA 0.080 nan 4.420 nan 0.000 0.272 301 P C -0.997 176.145 177.300 -0.264 0.000 1.223 301 P CA -0.430 62.376 63.100 -0.491 0.000 0.784 301 P CB 0.467 31.834 31.700 -0.554 0.000 0.923 302 Q N 1.552 121.292 119.800 -0.100 0.000 2.243 302 Q HA 0.223 4.562 4.340 -0.002 0.000 0.252 302 Q C 1.267 177.279 176.000 0.021 0.000 0.909 302 Q CA -0.423 55.375 55.803 -0.008 0.000 0.922 302 Q CB 1.151 29.895 28.738 0.009 0.000 1.215 302 Q HN 0.460 nan 8.270 nan 0.000 0.427 303 L N 1.035 122.280 121.223 0.037 0.000 2.187 303 L HA -0.225 4.114 4.340 -0.002 0.000 0.213 303 L C 1.889 178.804 176.870 0.074 0.000 1.100 303 L CA 1.022 55.899 54.840 0.061 0.000 0.765 303 L CB -0.172 41.909 42.059 0.038 0.000 0.904 303 L HN 0.610 nan 8.230 nan 0.000 0.437 304 E N 0.696 120.931 120.200 0.058 0.000 2.077 304 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 304 E C 1.727 178.380 176.600 0.089 0.000 0.989 304 E CA 1.381 57.822 56.400 0.069 0.000 0.800 304 E CB 0.005 29.737 29.700 0.054 0.000 0.746 304 E HN 0.372 nan 8.360 nan 0.000 0.452 305 D N -0.763 119.689 120.400 0.088 0.000 2.123 305 D HA -0.085 4.554 4.640 -0.002 0.000 0.200 305 D C 1.993 178.389 176.300 0.159 0.000 0.976 305 D CA 1.059 55.125 54.000 0.110 0.000 0.831 305 D CB -0.066 40.785 40.800 0.086 0.000 0.974 305 D HN 0.120 nan 8.370 nan 0.000 0.469 306 V N 0.742 120.749 119.914 0.156 0.000 2.358 306 V HA -0.178 3.941 4.120 -0.002 0.000 0.246 306 V C 2.590 178.832 176.094 0.247 0.000 1.047 306 V CA 1.622 64.041 62.300 0.200 0.000 1.035 306 V CB -0.515 31.427 31.823 0.199 0.000 0.658 306 V HN 0.157 nan 8.190 nan 0.000 0.452 307 S N -0.400 115.419 115.700 0.199 0.000 2.382 307 S HA -0.189 4.280 4.470 -0.002 0.000 0.228 307 S C 2.195 176.905 174.600 0.183 0.000 1.027 307 S CA 1.450 59.768 58.200 0.197 0.000 0.991 307 S CB -0.224 63.070 63.200 0.156 0.000 0.823 307 S HN 0.543 nan 8.310 nan 0.000 0.469 308 R N -0.751 119.847 120.500 0.163 0.000 2.092 308 R HA -0.038 4.301 4.340 -0.002 0.000 0.231 308 R C 2.091 178.470 176.300 0.132 0.000 1.119 308 R CA 1.555 57.730 56.100 0.126 0.000 0.970 308 R CB -0.533 29.830 30.300 0.104 0.000 0.864 308 R HN 0.539 nan 8.270 nan 0.000 0.440 309 F N 1.560 121.537 119.950 0.045 0.000 2.075 309 F HA -0.180 4.346 4.527 -0.002 0.000 0.297 309 F C 1.957 177.774 175.800 0.028 0.000 1.113 309 F CA 1.497 59.510 58.000 0.022 0.000 1.218 309 F CB -0.208 38.816 39.000 0.041 0.000 0.984 309 F HN -0.113 nan 8.300 nan 0.000 0.472 310 L N 0.022 121.390 121.223 0.242 0.000 2.093 310 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 310 L C 2.612 179.538 176.870 0.092 0.000 1.085 310 L CA 1.057 55.998 54.840 0.169 0.000 0.755 310 L CB -0.738 41.489 42.059 0.281 0.000 0.904 310 L HN 0.072 nan 8.230 nan 0.000 0.435 311 K N 0.701 121.158 120.400 0.095 0.000 2.009 311 K HA -0.207 4.112 4.320 -0.002 0.000 0.210 311 K C 1.902 178.496 176.600 -0.011 0.000 1.049 311 K CA 1.631 57.956 56.287 0.063 0.000 0.929 311 K CB -0.163 32.377 32.500 0.068 0.000 0.714 311 K HN 0.373 nan 8.250 nan 0.000 0.440 312 E N -0.365 119.789 120.200 -0.076 0.000 2.204 312 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 312 E C 2.171 178.667 176.600 -0.173 0.000 0.990 312 E CA 0.982 57.300 56.400 -0.135 0.000 0.821 312 E CB 0.117 29.698 29.700 -0.198 0.000 0.750 312 E HN 0.105 nan 8.360 nan 0.000 0.477 313 R N -0.627 119.742 120.500 -0.218 0.000 2.055 313 R HA 0.005 4.344 4.340 -0.002 0.000 0.221 313 R C 2.090 178.344 176.300 -0.078 0.000 1.154 313 R CA 1.795 57.767 56.100 -0.213 0.000 0.975 313 R CB 0.137 30.227 30.300 -0.349 0.000 0.869 313 R HN 0.159 nan 8.270 nan 0.000 0.437 314 T N -4.871 109.684 114.554 0.001 0.000 3.058 314 T HA 0.311 4.660 4.350 -0.002 0.000 0.278 314 T C 1.096 175.864 174.700 0.113 0.000 0.974 314 T CA 0.192 62.340 62.100 0.080 0.000 0.893 314 T CB 1.239 70.199 68.868 0.154 0.000 1.138 314 T HN 0.355 nan 8.240 nan 0.000 0.529 315 G N 1.063 109.912 108.800 0.082 0.000 2.179 315 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.260 315 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.260 315 G C -0.114 174.815 174.900 0.049 0.000 0.977 315 G CA -0.186 44.947 45.100 0.056 0.000 0.641 315 G HN 0.553 nan 8.290 nan 0.000 0.533 316 F N 1.675 121.652 119.950 0.045 0.000 2.418 316 F HA 0.558 5.084 4.527 -0.001 0.000 0.341 316 F C 1.025 176.892 175.800 0.110 0.000 1.120 316 F CA 0.835 58.880 58.000 0.075 0.000 1.232 316 F CB 0.956 40.005 39.000 0.082 0.000 1.175 316 F HN 0.491 nan 8.300 nan 0.000 0.569 317 Q N 2.650 122.632 119.800 0.303 0.000 2.501 317 Q HA 0.783 5.122 4.340 -0.002 0.000 0.288 317 Q C -1.980 174.195 176.000 0.292 0.000 1.051 317 Q CA -1.126 54.830 55.803 0.255 0.000 0.788 317 Q CB 2.401 31.248 28.738 0.180 0.000 1.469 317 Q HN 0.565 nan 8.270 nan 0.000 0.416 318 L N 0.164 121.521 121.223 0.224 0.000 2.322 318 L HA 0.739 5.078 4.340 -0.002 0.000 0.269 318 L C -0.267 176.629 176.870 0.044 0.000 1.012 318 L CA -1.087 53.858 54.840 0.175 0.000 0.815 318 L CB 1.916 44.084 42.059 0.182 0.000 1.295 318 L HN 0.568 nan 8.230 nan 0.000 0.438 319 R N 1.261 121.725 120.500 -0.059 0.000 2.575 319 R HA 0.435 4.774 4.340 -0.002 0.000 0.293 319 R C -2.682 173.440 176.300 -0.295 0.000 0.983 319 R CA -1.739 54.210 56.100 -0.251 0.000 0.887 319 R CB 2.604 32.846 30.300 -0.096 0.000 1.184 319 R HN 0.313 nan 8.270 nan 0.000 0.445 320 P HA 0.077 nan 4.420 nan 0.000 0.276 320 P C -0.909 176.287 177.300 -0.174 0.000 1.230 320 P CA -0.146 62.795 63.100 -0.266 0.000 0.776 320 P CB 1.336 32.875 31.700 -0.268 0.000 0.888 321 V N 2.889 122.736 119.914 -0.111 0.000 2.709 321 V HA 0.473 4.592 4.120 -0.002 0.000 0.308 321 V C 1.260 177.309 176.094 -0.075 0.000 1.062 321 V CA -0.339 61.920 62.300 -0.068 0.000 0.901 321 V CB 1.753 33.562 31.823 -0.023 0.000 1.003 321 V HN 0.624 nan 8.190 nan 0.000 0.425 322 A N 4.286 126.999 122.820 -0.178 0.000 1.933 322 A HA 0.425 4.744 4.320 -0.002 0.000 0.218 322 A C 1.162 178.750 177.584 0.007 0.000 1.175 322 A CA 1.800 53.678 52.037 -0.265 0.000 0.628 322 A CB -0.520 18.067 19.000 -0.688 0.000 0.814 322 A HN 1.650 nan 8.150 nan 0.000 0.444 323 G N -2.460 106.389 108.800 0.083 0.000 2.578 323 G HA2 0.439 4.398 3.960 -0.002 0.000 0.302 323 G HA3 0.439 4.398 3.960 -0.002 0.000 0.302 323 G C -1.364 173.626 174.900 0.151 0.000 1.243 323 G CA -0.322 44.892 45.100 0.190 0.000 0.843 323 G HN 0.483 nan 8.290 nan 0.000 0.486 324 L N 1.187 122.505 121.223 0.158 0.000 2.418 324 L HA 0.494 4.834 4.340 -0.002 0.000 0.274 324 L C 0.239 177.180 176.870 0.118 0.000 1.135 324 L CA -0.145 54.759 54.840 0.107 0.000 0.870 324 L CB 0.034 42.160 42.059 0.113 0.000 1.154 324 L HN 0.358 nan 8.230 nan 0.000 0.462 325 L N 4.076 125.369 121.223 0.116 0.000 2.418 325 L HA 0.325 4.664 4.340 -0.002 0.000 0.265 325 L C 0.818 177.793 176.870 0.175 0.000 1.143 325 L CA -0.528 54.422 54.840 0.183 0.000 0.809 325 L CB 1.211 43.426 42.059 0.259 0.000 1.124 325 L HN 0.850 nan 8.230 nan 0.000 0.456 326 S N 1.503 117.332 115.700 0.214 0.000 2.563 326 S HA 0.051 4.520 4.470 -0.002 0.000 0.284 326 S C 1.196 175.922 174.600 0.210 0.000 1.331 326 S CA -0.101 58.217 58.200 0.197 0.000 1.047 326 S CB 1.260 64.591 63.200 0.218 0.000 0.859 326 S HN 0.734 nan 8.310 nan 0.000 0.514 327 A N 3.413 126.336 122.820 0.172 0.000 1.903 327 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 327 A C 2.335 180.042 177.584 0.204 0.000 1.191 327 A CA 1.996 54.141 52.037 0.180 0.000 0.638 327 A CB -0.949 18.140 19.000 0.147 0.000 0.823 327 A HN 0.984 nan 8.150 nan 0.000 0.451 328 R N -0.624 119.989 120.500 0.187 0.000 2.080 328 R HA -0.178 4.161 4.340 -0.002 0.000 0.236 328 R C 1.575 178.000 176.300 0.208 0.000 1.137 328 R CA 1.973 58.182 56.100 0.182 0.000 0.943 328 R CB -0.361 30.049 30.300 0.183 0.000 0.846 328 R HN 0.482 nan 8.270 nan 0.000 0.431 329 D N -0.361 120.194 120.400 0.259 0.000 2.144 329 D HA -0.164 4.475 4.640 -0.002 0.000 0.200 329 D C 1.527 177.957 176.300 0.217 0.000 0.978 329 D CA 0.942 55.098 54.000 0.260 0.000 0.833 329 D CB -0.270 40.712 40.800 0.303 0.000 0.961 329 D HN 0.201 nan 8.370 nan 0.000 0.470 330 F N 1.176 121.183 119.950 0.095 0.000 2.113 330 F HA -0.057 4.469 4.527 -0.002 0.000 0.297 330 F C 2.063 177.890 175.800 0.045 0.000 1.103 330 F CA 1.056 59.085 58.000 0.049 0.000 1.248 330 F CB -0.232 38.770 39.000 0.004 0.000 0.999 330 F HN -0.131 nan 8.300 nan 0.000 0.475 331 L N -0.163 121.084 121.223 0.039 0.000 2.093 331 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 331 L C 2.762 179.611 176.870 -0.036 0.000 1.085 331 L CA 1.013 55.829 54.840 -0.041 0.000 0.755 331 L CB -1.217 40.871 42.059 0.050 0.000 0.904 331 L HN 0.242 nan 8.230 nan 0.000 0.435 332 A N -0.400 122.446 122.820 0.043 0.000 1.933 332 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 332 A C 2.513 180.200 177.584 0.173 0.000 1.175 332 A CA 2.074 54.176 52.037 0.109 0.000 0.628 332 A CB -0.496 18.604 19.000 0.167 0.000 0.814 332 A HN 0.391 nan 8.150 nan 0.000 0.444 333 S N 0.056 115.795 115.700 0.065 0.000 2.355 333 S HA -0.067 4.402 4.470 -0.002 0.000 0.222 333 S C 1.791 176.408 174.600 0.028 0.000 1.031 333 S CA 1.334 59.564 58.200 0.050 0.000 0.993 333 S CB -0.476 62.679 63.200 -0.075 0.000 0.859 333 S HN 0.524 nan 8.310 nan 0.000 0.453 334 L N 1.317 122.477 121.223 -0.105 0.000 2.127 334 L HA -0.167 4.172 4.340 -0.002 0.000 0.211 334 L C 2.742 179.521 176.870 -0.151 0.000 1.089 334 L CA 1.140 55.941 54.840 -0.066 0.000 0.757 334 L CB -0.807 41.205 42.059 -0.079 0.000 0.899 334 L HN 0.341 nan 8.230 nan 0.000 0.434 335 A N -0.365 122.358 122.820 -0.161 0.000 2.019 335 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 335 A C 1.705 178.883 177.584 -0.677 0.000 1.164 335 A CA 1.380 53.203 52.037 -0.356 0.000 0.644 335 A CB -0.577 18.234 19.000 -0.315 0.000 0.805 335 A HN 0.400 nan 8.150 nan 0.000 0.449 336 F N -1.264 118.481 119.950 -0.342 0.000 2.693 336 F HA 0.295 4.821 4.527 -0.002 0.000 0.303 336 F C 0.913 176.381 175.800 -0.553 0.000 1.097 336 F CA -0.007 57.794 58.000 -0.332 0.000 1.330 336 F CB 0.123 39.105 39.000 -0.031 0.000 1.067 336 F HN 0.090 nan 8.300 nan 0.000 0.565 337 R N 0.169 120.272 120.500 -0.661 0.000 3.423 337 R HA -0.129 4.210 4.340 -0.002 0.000 0.271 337 R C -1.192 174.650 176.300 -0.763 0.000 1.093 337 R CA 0.124 55.475 56.100 -1.249 0.000 0.730 337 R CB -2.275 27.312 30.300 -1.188 0.000 1.190 337 R HN 0.054 nan 8.270 nan 0.000 0.437 338 V N 1.498 121.301 119.914 -0.184 0.000 2.417 338 V HA 0.442 4.561 4.120 -0.002 0.000 0.291 338 V C -0.200 176.074 176.094 0.300 0.000 1.024 338 V CA -0.629 61.736 62.300 0.109 0.000 0.861 338 V CB 1.605 33.479 31.823 0.085 0.000 0.985 338 V HN 0.185 nan 8.190 nan 0.000 0.436 339 F N 4.520 124.626 119.950 0.260 0.000 2.388 339 F HA 0.467 4.993 4.527 -0.002 0.000 0.358 339 F C 0.387 176.274 175.800 0.146 0.000 1.122 339 F CA -0.553 57.571 58.000 0.206 0.000 1.056 339 F CB 1.305 40.449 39.000 0.239 0.000 1.155 339 F HN 0.468 nan 8.300 nan 0.000 0.461 340 Q N 6.076 125.584 119.800 -0.487 0.000 2.307 340 Q HA 0.230 4.569 4.340 -0.002 0.000 0.259 340 Q C -0.836 174.784 176.000 -0.634 0.000 0.998 340 Q CA -0.092 55.499 55.803 -0.353 0.000 0.923 340 Q CB 1.523 30.208 28.738 -0.087 0.000 1.196 340 Q HN 0.672 nan 8.270 nan 0.000 0.416 341 C N 3.380 122.453 119.300 -0.378 0.000 2.369 341 C HA 0.490 4.949 4.460 -0.002 0.000 0.322 341 C C 0.565 175.493 174.990 -0.103 0.000 1.258 341 C CA -0.327 58.538 59.018 -0.256 0.000 1.487 341 C CB 0.892 28.589 27.740 -0.073 0.000 2.165 341 C HN 0.913 nan 8.230 nan 0.000 0.483 342 T N 2.851 117.367 114.554 -0.063 0.000 2.904 342 T HA 0.326 4.675 4.350 -0.002 0.000 0.290 342 T C 0.391 175.061 174.700 -0.050 0.000 1.018 342 T CA -0.183 61.882 62.100 -0.058 0.000 1.075 342 T CB 1.173 69.938 68.868 -0.171 0.000 0.986 342 T HN 0.825 nan 8.240 nan 0.000 0.523 343 Q N -0.189 119.616 119.800 0.007 0.000 2.280 343 Q HA 0.176 4.515 4.340 -0.002 0.000 0.228 343 Q C -0.243 175.872 176.000 0.192 0.000 0.857 343 Q CA -0.376 55.483 55.803 0.093 0.000 0.939 343 Q CB 0.380 29.164 28.738 0.077 0.000 1.114 343 Q HN 0.886 nan 8.270 nan 0.000 0.514 344 Y N -0.211 120.174 120.300 0.143 0.000 2.299 344 Y HA 0.508 5.058 4.550 -0.002 0.000 0.335 344 Y C -0.261 175.773 175.900 0.223 0.000 1.287 344 Y CA -1.377 56.821 58.100 0.164 0.000 1.424 344 Y CB 0.526 39.034 38.460 0.080 0.000 1.326 344 Y HN -0.064 nan 8.280 nan 0.000 0.567 345 I N 2.532 123.373 120.570 0.452 0.000 2.608 345 I HA 0.417 4.586 4.170 -0.002 0.000 0.295 345 I C -0.333 176.121 176.117 0.561 0.000 1.049 345 I CA -1.421 60.099 61.300 0.365 0.000 1.063 345 I CB 1.510 39.669 38.000 0.264 0.000 1.248 345 I HN 0.941 nan 8.210 nan 0.000 0.424 346 R N 5.637 126.406 120.500 0.447 0.000 2.758 346 R HA 0.017 4.356 4.340 -0.002 0.000 0.263 346 R C -0.097 176.401 176.300 0.330 0.000 1.010 346 R CA -0.226 56.128 56.100 0.424 0.000 1.114 346 R CB 0.083 30.533 30.300 0.249 0.000 0.985 346 R HN 0.693 nan 8.270 nan 0.000 0.439 347 H N 0.883 119.948 119.070 -0.009 0.000 2.972 347 H HA -0.028 4.527 4.556 -0.002 0.000 0.343 347 H C 0.810 176.098 175.328 -0.066 0.000 1.054 347 H CA 0.804 56.653 56.048 -0.332 0.000 1.412 347 H CB 1.133 30.563 29.762 -0.555 0.000 1.385 347 H HN 0.783 nan 8.280 nan 0.000 0.600 348 A N 3.534 126.104 122.820 -0.417 0.000 2.125 348 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 348 A C 2.421 179.951 177.584 -0.092 0.000 1.156 348 A CA 1.452 53.376 52.037 -0.189 0.000 0.671 348 A CB -0.508 18.376 19.000 -0.192 0.000 0.794 348 A HN 0.792 nan 8.150 nan 0.000 0.459 349 S N -1.357 114.331 115.700 -0.020 0.000 2.387 349 S HA 0.019 4.488 4.470 -0.002 0.000 0.226 349 S C 1.167 175.830 174.600 0.105 0.000 1.026 349 S CA 1.114 59.388 58.200 0.124 0.000 0.972 349 S CB -0.331 63.042 63.200 0.287 0.000 0.814 349 S HN 0.420 nan 8.310 nan 0.000 0.477 350 S N 2.447 118.218 115.700 0.118 0.000 2.150 350 S HA 0.526 4.995 4.470 -0.002 0.000 0.171 350 S C -2.228 172.420 174.600 0.081 0.000 1.620 350 S CA -1.498 56.761 58.200 0.099 0.000 1.190 350 S CB 0.951 64.220 63.200 0.115 0.000 1.102 350 S HN 0.272 nan 8.310 nan 0.000 0.464 351 P HA 0.120 nan 4.420 nan 0.000 0.222 351 P C 1.171 178.498 177.300 0.045 0.000 1.157 351 P CA 0.335 63.463 63.100 0.047 0.000 0.816 351 P CB 0.111 31.824 31.700 0.022 0.000 0.813 352 M N -1.688 117.943 119.600 0.052 0.000 2.562 352 M HA 0.073 4.552 4.480 -0.002 0.000 0.257 352 M C 0.167 176.561 176.300 0.158 0.000 1.099 352 M CA 0.742 56.081 55.300 0.065 0.000 1.099 352 M CB -1.008 31.608 32.600 0.027 0.000 1.427 352 M HN -0.069 nan 8.290 nan 0.000 0.489 353 H N -1.544 117.555 119.070 0.049 0.000 2.759 353 H HA 0.634 5.189 4.556 -0.001 0.000 0.354 353 H C -1.554 173.799 175.328 0.042 0.000 1.074 353 H CA -1.020 55.059 56.048 0.051 0.000 1.226 353 H CB 1.498 31.282 29.762 0.037 0.000 1.648 353 H HN -0.081 nan 8.280 nan 0.000 0.529 354 S N 5.207 120.541 115.700 -0.610 0.000 2.720 354 S HA 0.313 4.782 4.470 -0.002 0.000 0.278 354 S C -2.402 171.881 174.600 -0.528 0.000 1.172 354 S CA -1.143 56.782 58.200 -0.458 0.000 1.019 354 S CB 1.146 64.301 63.200 -0.075 0.000 1.049 354 S HN 0.635 nan 8.310 nan 0.000 0.483 355 P HA 0.105 nan 4.420 nan 0.000 0.236 355 P C -0.107 177.090 177.300 -0.172 0.000 1.177 355 P CA 0.342 63.191 63.100 -0.418 0.000 0.773 355 P CB -0.042 31.253 31.700 -0.675 0.000 0.878 356 E N 1.158 121.341 120.200 -0.028 0.000 2.242 356 E HA 0.396 4.745 4.350 -0.002 0.000 0.275 356 E C -2.495 174.176 176.600 0.118 0.000 1.002 356 E CA -2.881 53.635 56.400 0.194 0.000 0.841 356 E CB 0.711 30.706 29.700 0.491 0.000 1.109 356 E HN -0.050 nan 8.360 nan 0.000 0.394 357 P HA 0.077 nan 4.420 nan 0.000 0.251 357 P C -0.985 176.332 177.300 0.028 0.000 1.718 357 P CA -0.185 62.952 63.100 0.062 0.000 1.119 357 P CB 0.335 32.117 31.700 0.136 0.000 1.762 358 D N 1.380 121.769 120.400 -0.018 0.000 2.469 358 D HA 0.004 4.643 4.640 -0.002 0.000 0.278 358 D C 1.120 177.370 176.300 -0.083 0.000 1.231 358 D CA -0.656 53.142 54.000 -0.338 0.000 1.075 358 D CB -0.131 40.631 40.800 -0.064 0.000 1.121 358 D HN 0.131 nan 8.370 nan 0.000 0.571 359 C N -0.730 118.526 119.300 -0.073 0.000 2.425 359 C HA -0.100 4.359 4.460 -0.002 0.000 0.277 359 C C 2.954 178.092 174.990 0.246 0.000 1.280 359 C CA 0.545 59.604 59.018 0.068 0.000 1.744 359 C CB -1.128 26.619 27.740 0.011 0.000 1.989 359 C HN 0.655 nan 8.230 nan 0.000 0.491 360 C N -1.142 118.331 119.300 0.288 0.000 2.446 360 C HA -0.114 4.345 4.460 -0.002 0.000 0.277 360 C C 2.505 177.637 174.990 0.236 0.000 1.275 360 C CA 1.542 60.740 59.018 0.300 0.000 1.727 360 C CB -1.919 25.926 27.740 0.175 0.000 2.010 360 C HN 0.801 nan 8.230 nan 0.000 0.486 361 H N 1.484 120.641 119.070 0.147 0.000 2.321 361 H HA -0.102 4.453 4.556 -0.002 0.000 0.300 361 H C 2.205 177.685 175.328 0.254 0.000 1.087 361 H CA 2.003 58.142 56.048 0.151 0.000 1.319 361 H CB -0.136 29.707 29.762 0.135 0.000 1.379 361 H HN 0.412 nan 8.280 nan 0.000 0.501 362 E N 0.368 120.697 120.200 0.215 0.000 2.028 362 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 362 E C 2.599 179.365 176.600 0.276 0.000 0.988 362 E CA 1.183 57.767 56.400 0.307 0.000 0.799 362 E CB -0.318 29.603 29.700 0.367 0.000 0.755 362 E HN 0.515 nan 8.360 nan 0.000 0.447 363 L N 0.266 121.665 121.223 0.294 0.000 2.131 363 L HA -0.074 4.265 4.340 -0.002 0.000 0.206 363 L C 2.519 179.662 176.870 0.455 0.000 1.087 363 L CA 0.607 55.670 54.840 0.373 0.000 0.767 363 L CB -0.225 42.024 42.059 0.317 0.000 0.917 363 L HN 0.044 nan 8.230 nan 0.000 0.441 364 L N -1.287 120.154 121.223 0.363 0.000 2.202 364 L HA 0.099 4.438 4.340 -0.002 0.000 0.205 364 L C 2.484 179.477 176.870 0.205 0.000 1.083 364 L CA 0.910 55.984 54.840 0.389 0.000 0.790 364 L CB -0.663 41.557 42.059 0.270 0.000 0.942 364 L HN 0.209 nan 8.230 nan 0.000 0.452 365 G N -1.655 107.134 108.800 -0.018 0.000 2.447 365 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.211 365 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.211 365 G C 1.440 176.116 174.900 -0.373 0.000 1.184 365 G CA 0.068 44.999 45.100 -0.281 0.000 0.813 365 G HN 0.246 nan 8.290 nan 0.000 0.540 366 H N -0.400 118.519 119.070 -0.251 0.000 2.399 366 H HA 0.139 4.694 4.556 -0.001 0.000 0.300 366 H C 2.836 177.982 175.328 -0.303 0.000 1.048 366 H CA 0.881 56.736 56.048 -0.322 0.000 1.370 366 H CB 0.166 29.646 29.762 -0.470 0.000 1.428 366 H HN 0.128 nan 8.280 nan 0.000 0.534 367 V N 1.563 121.458 119.914 -0.031 0.000 2.307 367 V HA -0.140 3.979 4.120 -0.002 0.000 0.245 367 V C -0.602 175.446 176.094 -0.077 0.000 1.045 367 V CA 1.719 64.006 62.300 -0.023 0.000 1.024 367 V CB -1.110 30.793 31.823 0.134 0.000 0.651 367 V HN 0.306 nan 8.190 nan 0.000 0.449 368 P HA -0.155 nan 4.420 nan 0.000 0.216 368 P C 1.917 179.101 177.300 -0.192 0.000 1.150 368 P CA 1.418 64.408 63.100 -0.184 0.000 0.837 368 P CB -0.117 31.388 31.700 -0.325 0.000 0.786 369 M N -1.568 117.866 119.600 -0.277 0.000 2.229 369 M HA -0.048 4.431 4.480 -0.002 0.000 0.264 369 M C 1.937 178.083 176.300 -0.257 0.000 1.063 369 M CA 1.334 56.326 55.300 -0.513 0.000 1.114 369 M CB -1.508 30.443 32.600 -1.082 0.000 1.387 369 M HN 0.017 nan 8.290 nan 0.000 0.420 370 L N -0.571 120.564 121.223 -0.145 0.000 2.456 370 L HA -0.077 4.262 4.340 -0.002 0.000 0.224 370 L C 2.197 179.023 176.870 -0.073 0.000 1.148 370 L CA 0.337 55.075 54.840 -0.169 0.000 0.825 370 L CB -0.693 41.107 42.059 -0.431 0.000 0.937 370 L HN 0.204 nan 8.230 nan 0.000 0.450 371 A N -1.059 121.749 122.820 -0.021 0.000 2.208 371 A HA -0.087 4.232 4.320 -0.002 0.000 0.209 371 A C 0.586 178.158 177.584 -0.020 0.000 1.161 371 A CA 0.160 52.214 52.037 0.027 0.000 0.782 371 A CB -0.367 18.722 19.000 0.149 0.000 0.816 371 A HN 0.319 nan 8.150 nan 0.000 0.477 372 D N -1.436 118.937 120.400 -0.044 0.000 2.249 372 D HA 0.406 5.045 4.640 -0.002 0.000 0.246 372 D C 1.191 177.489 176.300 -0.003 0.000 1.114 372 D CA -0.417 53.551 54.000 -0.053 0.000 0.854 372 D CB 0.973 41.686 40.800 -0.145 0.000 1.132 372 D HN -0.017 nan 8.370 nan 0.000 0.461 373 R N 1.766 122.267 120.500 0.002 0.000 2.091 373 R HA -0.104 4.235 4.340 -0.002 0.000 0.238 373 R C 1.690 178.010 176.300 0.034 0.000 1.136 373 R CA 1.975 58.091 56.100 0.026 0.000 0.959 373 R CB -0.688 29.622 30.300 0.016 0.000 0.856 373 R HN 0.562 nan 8.270 nan 0.000 0.437 374 T N 0.021 114.587 114.554 0.019 0.000 2.737 374 T HA -0.115 4.234 4.350 -0.002 0.000 0.265 374 T C 1.524 176.228 174.700 0.006 0.000 1.038 374 T CA 1.404 63.523 62.100 0.032 0.000 1.144 374 T CB -0.482 68.420 68.868 0.056 0.000 0.866 374 T HN 0.214 nan 8.240 nan 0.000 0.434 375 F N 2.195 121.990 119.950 -0.259 0.000 2.171 375 F HA 0.040 4.567 4.527 -0.002 0.000 0.300 375 F C 2.444 178.197 175.800 -0.078 0.000 1.090 375 F CA 0.797 58.596 58.000 -0.336 0.000 1.293 375 F CB -0.522 38.081 39.000 -0.662 0.000 1.013 375 F HN 0.141 nan 8.300 nan 0.000 0.486 376 A N -0.462 122.356 122.820 -0.003 0.000 1.933 376 A HA -0.234 4.086 4.320 -0.002 0.000 0.218 376 A C 2.064 179.741 177.584 0.155 0.000 1.175 376 A CA 1.725 53.825 52.037 0.104 0.000 0.628 376 A CB -0.802 18.345 19.000 0.245 0.000 0.814 376 A HN 0.484 nan 8.150 nan 0.000 0.444 377 Q N -1.220 118.620 119.800 0.067 0.000 2.083 377 Q HA -0.079 4.260 4.340 -0.002 0.000 0.198 377 Q C 1.671 177.686 176.000 0.026 0.000 0.969 377 Q CA 1.720 57.549 55.803 0.044 0.000 0.838 377 Q CB -0.568 28.202 28.738 0.052 0.000 0.900 377 Q HN 0.612 nan 8.270 nan 0.000 0.436 378 F N 0.064 119.918 119.950 -0.161 0.000 2.102 378 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 378 F C 2.102 177.779 175.800 -0.204 0.000 1.105 378 F CA 1.832 59.717 58.000 -0.191 0.000 1.239 378 F CB -0.422 38.403 39.000 -0.293 0.000 0.991 378 F HN 0.012 nan 8.300 nan 0.000 0.474 379 S N -0.280 115.285 115.700 -0.224 0.000 2.382 379 S HA -0.265 4.204 4.470 -0.002 0.000 0.228 379 S C 1.959 176.542 174.600 -0.028 0.000 1.027 379 S CA 1.363 59.478 58.200 -0.141 0.000 0.991 379 S CB -0.489 62.644 63.200 -0.112 0.000 0.823 379 S HN 0.582 nan 8.310 nan 0.000 0.469 380 Q N 0.789 120.584 119.800 -0.009 0.000 2.079 380 Q HA -0.166 4.173 4.340 -0.002 0.000 0.200 380 Q C 1.178 177.086 176.000 -0.152 0.000 0.974 380 Q CA 1.406 57.143 55.803 -0.110 0.000 0.840 380 Q CB -0.091 28.529 28.738 -0.197 0.000 0.898 380 Q HN 0.347 nan 8.270 nan 0.000 0.430 381 D N 0.537 120.848 120.400 -0.148 0.000 2.123 381 D HA -0.165 4.474 4.640 -0.002 0.000 0.196 381 D C 1.827 178.032 176.300 -0.159 0.000 0.992 381 D CA 1.167 55.080 54.000 -0.145 0.000 0.833 381 D CB -0.178 40.541 40.800 -0.134 0.000 0.954 381 D HN 0.360 nan 8.370 nan 0.000 0.455 382 I N 0.619 121.061 120.570 -0.214 0.000 2.226 382 I HA -0.166 4.003 4.170 -0.002 0.000 0.245 382 I C 2.518 178.598 176.117 -0.062 0.000 1.100 382 I CA 1.342 62.563 61.300 -0.131 0.000 1.374 382 I CB -0.483 37.458 38.000 -0.099 0.000 1.057 382 I HN 0.025 nan 8.210 nan 0.000 0.413 383 G N 1.025 109.779 108.800 -0.077 0.000 2.418 383 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.217 383 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.217 383 G C 1.715 176.544 174.900 -0.119 0.000 1.158 383 G CA 0.437 45.486 45.100 -0.086 0.000 0.771 383 G HN 0.259 nan 8.290 nan 0.000 0.545 384 L N 0.708 121.842 121.223 -0.148 0.000 2.141 384 L HA 0.006 4.345 4.340 -0.002 0.000 0.209 384 L C 3.331 180.114 176.870 -0.145 0.000 1.094 384 L CA 0.851 55.594 54.840 -0.162 0.000 0.763 384 L CB -0.263 41.709 42.059 -0.145 0.000 0.908 384 L HN 0.295 nan 8.230 nan 0.000 0.437 385 A N -0.168 122.589 122.820 -0.105 0.000 2.015 385 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 385 A C 2.524 180.050 177.584 -0.096 0.000 1.163 385 A CA 1.806 53.792 52.037 -0.085 0.000 0.646 385 A CB -0.522 18.470 19.000 -0.012 0.000 0.806 385 A HN 0.512 nan 8.150 nan 0.000 0.448 386 S N -0.283 115.369 115.700 -0.080 0.000 2.414 386 S HA 0.119 4.588 4.470 -0.002 0.000 0.227 386 S C 0.761 175.284 174.600 -0.128 0.000 1.022 386 S CA -0.102 58.062 58.200 -0.059 0.000 0.958 386 S CB -0.806 62.390 63.200 -0.007 0.000 0.797 386 S HN 0.376 nan 8.310 nan 0.000 0.493 387 L N 2.731 123.814 121.223 -0.234 0.000 2.737 387 L HA 0.196 4.535 4.340 -0.002 0.000 0.275 387 L C 1.569 178.088 176.870 -0.586 0.000 1.179 387 L CA 0.754 55.304 54.840 -0.484 0.000 0.970 387 L CB -0.716 40.911 42.059 -0.719 0.000 1.268 387 L HN 0.636 nan 8.230 nan 0.000 0.485 388 G N 2.345 110.962 108.800 -0.305 0.000 2.153 388 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.252 388 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.252 388 G C 0.405 175.358 174.900 0.089 0.000 0.994 388 G CA 0.131 45.293 45.100 0.103 0.000 0.698 388 G HN 0.957 nan 8.290 nan 0.000 0.521 389 A N -0.045 122.767 122.820 -0.013 0.000 2.287 389 A HA 0.840 5.160 4.320 -0.002 0.000 0.273 389 A C 1.149 178.758 177.584 0.042 0.000 1.091 389 A CA 0.824 52.851 52.037 -0.018 0.000 0.817 389 A CB 0.454 19.430 19.000 -0.041 0.000 1.069 389 A HN 1.967 nan 8.150 nan 0.000 0.492 390 S N -0.051 115.670 115.700 0.035 0.000 2.596 390 S HA 0.104 4.573 4.470 -0.002 0.000 0.260 390 S C 0.169 174.805 174.600 0.060 0.000 1.336 390 S CA 0.226 58.457 58.200 0.052 0.000 0.993 390 S CB 0.419 63.641 63.200 0.037 0.000 0.923 390 S HN 0.579 nan 8.310 nan 0.000 0.567 391 D N 0.530 120.969 120.400 0.065 0.000 2.144 391 D HA -0.083 4.556 4.640 -0.002 0.000 0.200 391 D C 1.752 178.092 176.300 0.067 0.000 0.978 391 D CA 1.456 55.497 54.000 0.069 0.000 0.833 391 D CB -0.416 40.422 40.800 0.063 0.000 0.961 391 D HN 0.858 nan 8.370 nan 0.000 0.470 392 E N 0.499 120.733 120.200 0.057 0.000 2.077 392 E HA -0.188 4.162 4.350 -0.002 0.000 0.193 392 E C 1.744 178.388 176.600 0.073 0.000 0.989 392 E CA 0.912 57.347 56.400 0.058 0.000 0.800 392 E CB 0.238 29.964 29.700 0.044 0.000 0.746 392 E HN 0.055 nan 8.360 nan 0.000 0.452 393 E N 0.332 120.571 120.200 0.065 0.000 2.150 393 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 393 E C 2.084 178.748 176.600 0.106 0.000 0.985 393 E CA 0.536 56.983 56.400 0.079 0.000 0.814 393 E CB -0.014 29.708 29.700 0.037 0.000 0.752 393 E HN 0.393 nan 8.360 nan 0.000 0.466 394 I N 0.844 121.470 120.570 0.094 0.000 2.315 394 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 394 I C 2.352 178.546 176.117 0.127 0.000 1.117 394 I CA 0.997 62.361 61.300 0.107 0.000 1.404 394 I CB -0.911 37.149 38.000 0.101 0.000 1.071 394 I HN 0.184 nan 8.210 nan 0.000 0.419 395 E N 1.255 121.527 120.200 0.119 0.000 2.077 395 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 395 E C 2.167 178.866 176.600 0.164 0.000 0.989 395 E CA 1.152 57.629 56.400 0.128 0.000 0.800 395 E CB 0.184 29.942 29.700 0.097 0.000 0.746 395 E HN 0.409 nan 8.360 nan 0.000 0.452 396 K N 0.158 120.657 120.400 0.166 0.000 2.026 396 K HA -0.127 4.192 4.320 -0.002 0.000 0.208 396 K C 2.255 178.973 176.600 0.197 0.000 1.048 396 K CA 1.120 57.526 56.287 0.198 0.000 0.929 396 K CB -0.128 32.515 32.500 0.239 0.000 0.713 396 K HN 0.170 nan 8.250 nan 0.000 0.439 397 L N 0.449 121.786 121.223 0.191 0.000 2.201 397 L HA -0.144 4.195 4.340 -0.002 0.000 0.212 397 L C 2.575 179.577 176.870 0.220 0.000 1.105 397 L CA 0.696 55.638 54.840 0.170 0.000 0.775 397 L CB -0.317 41.832 42.059 0.151 0.000 0.913 397 L HN 0.158 nan 8.230 nan 0.000 0.440 398 S N -0.831 115.005 115.700 0.226 0.000 2.368 398 S HA -0.155 4.314 4.470 -0.002 0.000 0.224 398 S C 1.998 176.800 174.600 0.336 0.000 1.029 398 S CA 1.869 60.226 58.200 0.262 0.000 0.988 398 S CB -0.097 63.230 63.200 0.212 0.000 0.838 398 S HN 0.435 nan 8.310 nan 0.000 0.462 399 T N 2.452 117.194 114.554 0.314 0.000 2.857 399 T HA 0.018 4.367 4.350 -0.002 0.000 0.266 399 T C 1.672 176.603 174.700 0.385 0.000 1.048 399 T CA 1.059 63.367 62.100 0.345 0.000 1.139 399 T CB -0.380 68.738 68.868 0.418 0.000 0.874 399 T HN 0.259 nan 8.240 nan 0.000 0.455 400 L N 0.596 122.002 121.223 0.306 0.000 2.046 400 L HA -0.043 4.296 4.340 -0.002 0.000 0.208 400 L C 2.114 179.189 176.870 0.341 0.000 1.077 400 L CA 1.686 56.685 54.840 0.264 0.000 0.747 400 L CB -0.936 41.162 42.059 0.065 0.000 0.896 400 L HN 0.305 nan 8.230 nan 0.000 0.432 401 Y N -1.161 119.275 120.300 0.226 0.000 2.165 401 Y HA -0.323 4.226 4.550 -0.001 0.000 0.286 401 Y C 2.431 178.481 175.900 0.250 0.000 1.155 401 Y CA 2.299 60.550 58.100 0.252 0.000 1.164 401 Y CB -0.555 38.070 38.460 0.276 0.000 0.978 401 Y HN 0.429 nan 8.280 nan 0.000 0.513 402 W N 0.075 121.442 121.300 0.112 0.000 2.358 402 W HA -0.278 4.381 4.660 -0.002 0.000 0.303 402 W C 0.995 177.352 176.519 -0.270 0.000 1.208 402 W CA 1.781 59.018 57.345 -0.180 0.000 1.274 402 W CB -0.706 28.344 29.460 -0.683 0.000 1.138 402 W HN 0.169 nan 8.180 nan 0.000 0.515 403 F N 0.767 120.893 119.950 0.294 0.000 2.811 403 F HA -0.047 4.479 4.527 -0.002 0.000 0.301 403 F C 2.299 178.189 175.800 0.150 0.000 1.151 403 F CA 1.636 59.793 58.000 0.262 0.000 1.412 403 F CB -0.551 38.603 39.000 0.257 0.000 1.113 403 F HN -0.184 nan 8.300 nan 0.000 0.579 404 T N -4.653 110.004 114.554 0.172 0.000 3.518 404 T HA 0.067 4.416 4.350 -0.002 0.000 0.211 404 T C 1.807 176.463 174.700 -0.073 0.000 0.940 404 T CA 0.675 62.847 62.100 0.119 0.000 1.307 404 T CB -0.787 68.287 68.868 0.344 0.000 1.392 404 T HN -0.156 nan 8.240 nan 0.000 0.382 405 V N 2.092 121.968 119.914 -0.064 0.000 2.490 405 V HA -0.049 4.070 4.120 -0.002 0.000 0.250 405 V C 2.741 178.561 176.094 -0.456 0.000 1.061 405 V CA 2.273 64.473 62.300 -0.166 0.000 1.064 405 V CB -0.849 30.626 31.823 -0.580 0.000 0.670 405 V HN 0.476 nan 8.190 nan 0.000 0.461 406 E N -0.785 119.083 120.200 -0.554 0.000 2.099 406 E HA 0.100 4.449 4.350 -0.002 0.000 0.191 406 E C 0.940 176.862 176.600 -1.130 0.000 0.962 406 E CA 0.795 56.726 56.400 -0.782 0.000 0.826 406 E CB 0.191 29.463 29.700 -0.713 0.000 0.788 406 E HN 0.588 nan 8.360 nan 0.000 0.461 407 F N -0.587 119.054 119.950 -0.514 0.000 2.810 407 F HA 0.431 4.957 4.527 -0.002 0.000 0.353 407 F C 0.556 176.254 175.800 -0.170 0.000 1.227 407 F CA -0.412 57.397 58.000 -0.319 0.000 1.210 407 F CB 1.040 39.861 39.000 -0.299 0.000 1.039 407 F HN -0.062 nan 8.300 nan 0.000 0.509 408 G N 1.109 109.666 108.800 -0.405 0.000 2.476 408 G HA2 0.601 4.560 3.960 -0.002 0.000 0.269 408 G HA3 0.601 4.560 3.960 -0.002 0.000 0.269 408 G C -0.676 173.877 174.900 -0.579 0.000 1.195 408 G CA -0.242 44.538 45.100 -0.532 0.000 0.843 408 G HN 0.141 nan 8.290 nan 0.000 0.545 409 L N -0.225 120.926 121.223 -0.119 0.000 2.333 409 L HA 0.647 4.986 4.340 -0.002 0.000 0.263 409 L C -0.030 176.928 176.870 0.147 0.000 1.014 409 L CA -0.986 53.848 54.840 -0.010 0.000 0.820 409 L CB 2.330 44.349 42.059 -0.066 0.000 1.352 409 L HN 0.785 nan 8.230 nan 0.000 0.421 410 C N -1.482 117.841 119.300 0.039 0.000 2.994 410 C HA 0.638 5.097 4.460 -0.002 0.000 0.305 410 C C -0.405 174.493 174.990 -0.153 0.000 1.251 410 C CA -1.072 57.858 59.018 -0.147 0.000 1.478 410 C CB 1.682 29.149 27.740 -0.455 0.000 1.922 410 C HN 0.652 nan 8.230 nan 0.000 0.472 411 K N 1.682 121.979 120.400 -0.171 0.000 2.285 411 K HA 0.475 4.794 4.320 -0.002 0.000 0.286 411 K C -0.529 175.983 176.600 -0.146 0.000 1.072 411 K CA -0.008 56.202 56.287 -0.129 0.000 0.913 411 K CB 0.876 33.319 32.500 -0.094 0.000 1.067 411 K HN 0.855 nan 8.250 nan 0.000 0.479 412 Q N 2.388 122.116 119.800 -0.120 0.000 2.363 412 Q HA 0.297 4.636 4.340 -0.002 0.000 0.265 412 Q C -0.679 175.274 176.000 -0.080 0.000 1.032 412 Q CA -0.635 55.106 55.803 -0.103 0.000 0.746 412 Q CB 1.236 29.917 28.738 -0.096 0.000 1.237 412 Q HN 0.716 nan 8.270 nan 0.000 0.475 413 N N 1.742 120.401 118.700 -0.068 0.000 2.696 413 N HA -0.238 4.501 4.740 -0.002 0.000 0.256 413 N C 0.689 176.165 175.510 -0.056 0.000 1.031 413 N CA 1.167 54.184 53.050 -0.055 0.000 0.730 413 N CB -1.112 37.347 38.487 -0.048 0.000 0.894 413 N HN 1.157 nan 8.380 nan 0.000 0.544 414 G N -0.831 107.935 108.800 -0.057 0.000 2.196 414 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.268 414 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.268 414 G C -0.040 174.822 174.900 -0.064 0.000 0.975 414 G CA 1.155 46.222 45.100 -0.055 0.000 0.648 414 G HN 0.638 nan 8.290 nan 0.000 0.538 415 E N -0.696 119.459 120.200 -0.075 0.000 2.212 415 E HA 0.569 4.918 4.350 -0.002 0.000 0.270 415 E C -0.357 176.184 176.600 -0.098 0.000 0.956 415 E CA -0.939 55.407 56.400 -0.089 0.000 0.825 415 E CB 2.468 32.111 29.700 -0.095 0.000 1.167 415 E HN 0.059 nan 8.360 nan 0.000 0.400 416 V N 3.615 123.464 119.914 -0.109 0.000 2.383 416 V HA 0.233 4.352 4.120 -0.002 0.000 0.275 416 V C 0.050 176.063 176.094 -0.136 0.000 1.036 416 V CA -0.430 61.802 62.300 -0.114 0.000 0.889 416 V CB 0.734 32.491 31.823 -0.109 0.000 0.985 416 V HN 0.501 nan 8.190 nan 0.000 0.459 417 K N 2.891 123.218 120.400 -0.121 0.000 2.295 417 K HA 0.827 5.146 4.320 -0.002 0.000 0.239 417 K C -0.336 176.197 176.600 -0.110 0.000 0.991 417 K CA -0.665 55.549 56.287 -0.121 0.000 0.845 417 K CB 2.607 35.047 32.500 -0.100 0.000 1.197 417 K HN 0.649 nan 8.250 nan 0.000 0.441 418 A N 1.203 123.939 122.820 -0.141 0.000 2.301 418 A HA 0.452 4.771 4.320 -0.002 0.000 0.312 418 A C -0.174 177.315 177.584 -0.157 0.000 1.182 418 A CA -0.309 51.613 52.037 -0.193 0.000 0.826 418 A CB -0.013 18.835 19.000 -0.254 0.000 1.134 418 A HN 0.866 nan 8.150 nan 0.000 0.501 419 Y N 1.090 121.248 120.300 -0.238 0.000 2.448 419 Y HA 0.471 5.020 4.550 -0.002 0.000 0.257 419 Y C 0.891 176.556 175.900 -0.391 0.000 1.089 419 Y CA -0.316 57.612 58.100 -0.286 0.000 1.245 419 Y CB -0.447 37.967 38.460 -0.076 0.000 1.282 419 Y HN 0.634 nan 8.280 nan 0.000 0.529 420 G N 1.295 109.643 108.800 -0.753 0.000 2.380 420 G HA2 0.326 4.285 3.960 -0.002 0.000 0.242 420 G HA3 0.326 4.285 3.960 -0.002 0.000 0.242 420 G C 0.857 175.361 174.900 -0.660 0.000 1.298 420 G CA 0.116 44.775 45.100 -0.736 0.000 0.878 420 G HN 0.646 nan 8.290 nan 0.000 0.542 421 A N 2.161 124.544 122.820 -0.729 0.000 2.015 421 A HA 0.112 4.431 4.320 -0.002 0.000 0.219 421 A C 2.507 179.735 177.584 -0.594 0.000 1.163 421 A CA 1.884 53.450 52.037 -0.786 0.000 0.646 421 A CB -0.372 17.784 19.000 -1.406 0.000 0.806 421 A HN 0.959 nan 8.150 nan 0.000 0.448 422 G N -0.736 107.611 108.800 -0.755 0.000 2.534 422 G HA2 0.064 4.023 3.960 -0.002 0.000 0.217 422 G HA3 0.064 4.023 3.960 -0.002 0.000 0.217 422 G C 1.414 176.042 174.900 -0.453 0.000 1.128 422 G CA 0.797 45.462 45.100 -0.724 0.000 0.784 422 G HN 0.431 nan 8.290 nan 0.000 0.542 423 L N -0.568 120.372 121.223 -0.472 0.000 2.189 423 L HA 0.259 4.598 4.340 -0.002 0.000 0.199 423 L C 2.529 179.248 176.870 -0.251 0.000 1.074 423 L CA 0.203 54.880 54.840 -0.271 0.000 0.783 423 L CB -0.306 41.580 42.059 -0.288 0.000 0.955 423 L HN 0.073 nan 8.230 nan 0.000 0.460 424 L N -0.037 120.989 121.223 -0.328 0.000 2.456 424 L HA -0.093 4.246 4.340 -0.002 0.000 0.224 424 L C 2.083 178.898 176.870 -0.091 0.000 1.148 424 L CA 0.945 55.611 54.840 -0.291 0.000 0.825 424 L CB -0.368 41.323 42.059 -0.613 0.000 0.937 424 L HN 0.351 nan 8.230 nan 0.000 0.450 425 S N -3.420 112.222 115.700 -0.098 0.000 2.539 425 S HA 0.114 4.583 4.470 -0.002 0.000 0.221 425 S C 0.608 175.233 174.600 0.042 0.000 0.987 425 S CA -0.434 57.774 58.200 0.013 0.000 0.929 425 S CB 0.466 63.720 63.200 0.090 0.000 0.832 425 S HN 0.155 nan 8.310 nan 0.000 0.492 426 S N 0.267 115.965 115.700 -0.003 0.000 2.707 426 S HA 0.446 4.915 4.470 -0.002 0.000 0.303 426 S C 0.076 174.657 174.600 -0.032 0.000 1.132 426 S CA -0.725 57.496 58.200 0.034 0.000 1.046 426 S CB 0.774 64.022 63.200 0.080 0.000 1.004 426 S HN 0.337 nan 8.310 nan 0.000 0.483 427 Y N 4.892 125.127 120.300 -0.109 0.000 2.128 427 Y HA -0.023 4.526 4.550 -0.002 0.000 0.284 427 Y C 2.115 177.909 175.900 -0.177 0.000 1.154 427 Y CA 2.602 60.603 58.100 -0.165 0.000 1.149 427 Y CB -0.622 37.757 38.460 -0.136 0.000 0.976 427 Y HN 0.789 nan 8.280 nan 0.000 0.505 428 G N -0.696 108.134 108.800 0.051 0.000 2.446 428 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.217 428 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.217 428 G C 1.535 176.070 174.900 -0.608 0.000 1.168 428 G CA 1.063 46.108 45.100 -0.092 0.000 0.771 428 G HN 0.501 nan 8.290 nan 0.000 0.551 429 E N -0.691 119.112 120.200 -0.661 0.000 2.299 429 E HA 0.049 4.398 4.350 -0.002 0.000 0.193 429 E C 2.307 178.727 176.600 -0.299 0.000 0.998 429 E CA -0.103 55.924 56.400 -0.621 0.000 0.851 429 E CB -0.047 29.511 29.700 -0.236 0.000 0.795 429 E HN 0.296 nan 8.360 nan 0.000 0.492 430 L N 0.648 121.677 121.223 -0.323 0.000 2.093 430 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 430 L C 1.832 178.471 176.870 -0.385 0.000 1.085 430 L CA 1.451 56.084 54.840 -0.345 0.000 0.755 430 L CB -0.209 41.608 42.059 -0.404 0.000 0.904 430 L HN 0.195 nan 8.230 nan 0.000 0.435 431 L N -1.499 119.447 121.223 -0.461 0.000 2.044 431 L HA -0.222 4.117 4.340 -0.002 0.000 0.205 431 L C 2.601 179.395 176.870 -0.127 0.000 1.075 431 L CA 1.441 56.078 54.840 -0.337 0.000 0.747 431 L CB -0.673 41.187 42.059 -0.331 0.000 0.903 431 L HN 0.411 nan 8.230 nan 0.000 0.435 432 H N 0.198 119.130 119.070 -0.230 0.000 2.319 432 H HA -0.244 4.311 4.556 -0.002 0.000 0.299 432 H C 2.489 177.769 175.328 -0.079 0.000 1.092 432 H CA 2.206 58.182 56.048 -0.121 0.000 1.302 432 H CB -0.337 29.314 29.762 -0.184 0.000 1.373 432 H HN 0.586 nan 8.280 nan 0.000 0.497 433 C N 0.002 119.142 119.300 -0.267 0.000 2.422 433 C HA -0.004 4.455 4.460 -0.002 0.000 0.279 433 C C 2.319 177.056 174.990 -0.421 0.000 1.305 433 C CA 0.673 59.346 59.018 -0.575 0.000 1.757 433 C CB -1.263 25.958 27.740 -0.866 0.000 1.962 433 C HN 0.580 nan 8.230 nan 0.000 0.499 434 L N 2.143 123.221 121.223 -0.242 0.000 2.640 434 L HA 0.164 4.503 4.340 -0.002 0.000 0.230 434 L C 1.574 178.355 176.870 -0.148 0.000 1.123 434 L CA 0.272 55.000 54.840 -0.186 0.000 0.900 434 L CB -0.406 41.552 42.059 -0.168 0.000 1.146 434 L HN 0.548 nan 8.230 nan 0.000 0.484 435 S N -0.552 115.057 115.700 -0.150 0.000 2.661 435 S HA 0.268 4.737 4.470 -0.002 0.000 0.265 435 S C 1.128 175.661 174.600 -0.111 0.000 1.225 435 S CA 0.249 58.385 58.200 -0.108 0.000 0.986 435 S CB 1.246 64.399 63.200 -0.078 0.000 1.008 435 S HN 0.207 nan 8.310 nan 0.000 0.565 436 E N -0.744 119.415 120.200 -0.068 0.000 2.481 436 E HA 0.160 4.509 4.350 -0.002 0.000 0.195 436 E C 1.981 178.558 176.600 -0.039 0.000 1.047 436 E CA 1.139 57.509 56.400 -0.051 0.000 0.867 436 E CB -1.688 27.993 29.700 -0.031 0.000 0.858 436 E HN 0.921 nan 8.360 nan 0.000 0.513 437 E N 1.676 121.850 120.200 -0.043 0.000 2.051 437 E HA -0.009 4.340 4.350 -0.002 0.000 0.192 437 E C -0.011 176.591 176.600 0.003 0.000 0.991 437 E CA 1.062 57.467 56.400 0.008 0.000 0.799 437 E CB -1.652 28.105 29.700 0.095 0.000 0.748 437 E HN 0.643 nan 8.360 nan 0.000 0.449 438 P HA 0.256 nan 4.420 nan 0.000 0.276 438 P C -0.765 176.552 177.300 0.029 0.000 1.252 438 P CA -0.366 62.753 63.100 0.033 0.000 0.802 438 P CB 1.089 32.875 31.700 0.144 0.000 1.035 439 E N 1.220 121.431 120.200 0.017 0.000 2.046 439 E HA 0.271 4.620 4.350 -0.002 0.000 0.279 439 E C -0.744 175.826 176.600 -0.051 0.000 0.989 439 E CA -0.669 55.712 56.400 -0.030 0.000 0.798 439 E CB 0.178 29.843 29.700 -0.059 0.000 1.086 439 E HN 0.301 nan 8.360 nan 0.000 0.399 440 I N 4.961 125.508 120.570 -0.038 0.000 2.325 440 I HA 0.222 4.391 4.170 -0.002 0.000 0.291 440 I C 0.430 176.481 176.117 -0.111 0.000 1.019 440 I CA -0.065 61.207 61.300 -0.046 0.000 1.302 440 I CB 0.923 38.916 38.000 -0.011 0.000 1.401 440 I HN 0.276 nan 8.210 nan 0.000 0.485 441 R N 4.398 124.766 120.500 -0.219 0.000 2.732 441 R HA 0.815 5.154 4.340 -0.002 0.000 0.278 441 R C -0.464 175.825 176.300 -0.019 0.000 0.976 441 R CA -1.125 54.854 56.100 -0.202 0.000 0.963 441 R CB 1.541 31.573 30.300 -0.446 0.000 1.150 441 R HN 0.658 nan 8.270 nan 0.000 0.478 442 A N 1.954 124.819 122.820 0.075 0.000 2.462 442 A HA 0.119 4.438 4.320 -0.002 0.000 0.243 442 A C -0.469 177.323 177.584 0.346 0.000 1.076 442 A CA -0.137 52.001 52.037 0.167 0.000 0.773 442 A CB 0.002 19.063 19.000 0.101 0.000 1.010 442 A HN 0.617 nan 8.150 nan 0.000 0.493 443 F N 1.785 121.871 119.950 0.227 0.000 2.504 443 F HA 0.418 4.944 4.527 -0.002 0.000 0.369 443 F C -0.060 175.833 175.800 0.155 0.000 1.082 443 F CA -0.242 57.912 58.000 0.256 0.000 1.216 443 F CB 0.468 39.582 39.000 0.189 0.000 1.108 443 F HN 0.606 nan 8.300 nan 0.000 0.554 444 D N 7.774 127.825 120.400 -0.583 0.000 2.686 444 D HA 0.393 5.032 4.640 -0.002 0.000 0.249 444 D C -2.256 173.582 176.300 -0.770 0.000 1.260 444 D CA -1.907 51.726 54.000 -0.611 0.000 0.910 444 D CB 2.197 42.882 40.800 -0.192 0.000 1.323 444 D HN 0.172 nan 8.370 nan 0.000 0.561 445 P HA -0.146 nan 4.420 nan 0.000 0.216 445 P C 0.980 178.080 177.300 -0.333 0.000 1.150 445 P CA 0.778 63.566 63.100 -0.520 0.000 0.837 445 P CB 0.371 31.857 31.700 -0.356 0.000 0.786 446 E N -0.141 120.021 120.200 -0.063 0.000 2.072 446 E HA -0.120 4.229 4.350 -0.002 0.000 0.191 446 E C 1.986 178.580 176.600 -0.010 0.000 0.985 446 E CA 1.478 57.941 56.400 0.105 0.000 0.801 446 E CB -1.104 28.674 29.700 0.130 0.000 0.750 446 E HN 0.058 nan 8.360 nan 0.000 0.452 447 A N 0.672 123.437 122.820 -0.092 0.000 1.873 447 A HA -0.018 4.301 4.320 -0.002 0.000 0.215 447 A C 2.425 179.872 177.584 -0.229 0.000 1.186 447 A CA 2.053 54.047 52.037 -0.072 0.000 0.616 447 A CB -0.989 18.028 19.000 0.028 0.000 0.823 447 A HN 0.350 nan 8.150 nan 0.000 0.442 448 A N -0.140 122.339 122.820 -0.567 0.000 1.902 448 A HA 0.182 4.501 4.320 -0.002 0.000 0.217 448 A C 2.473 179.972 177.584 -0.142 0.000 1.181 448 A CA 2.001 53.569 52.037 -0.782 0.000 0.623 448 A CB -0.992 17.609 19.000 -0.665 0.000 0.818 448 A HN 1.086 nan 8.150 nan 0.000 0.443 449 A N -0.286 122.500 122.820 -0.058 0.000 2.019 449 A HA 0.055 4.374 4.320 -0.002 0.000 0.219 449 A C 1.978 179.651 177.584 0.148 0.000 1.164 449 A CA 1.937 54.022 52.037 0.080 0.000 0.644 449 A CB -0.759 18.269 19.000 0.047 0.000 0.805 449 A HN 1.207 nan 8.150 nan 0.000 0.449 450 V N -3.018 116.957 119.914 0.101 0.000 3.578 450 V HA 0.236 4.355 4.120 -0.002 0.000 0.290 450 V C 0.517 176.682 176.094 0.119 0.000 1.376 450 V CA 0.280 62.646 62.300 0.110 0.000 1.083 450 V CB -0.680 31.192 31.823 0.083 0.000 0.911 450 V HN 0.387 nan 8.190 nan 0.000 0.433 451 Q N 2.988 122.864 119.800 0.127 0.000 2.286 451 Q HA 0.404 4.743 4.340 -0.002 0.000 0.267 451 Q C -2.653 173.535 176.000 0.313 0.000 1.028 451 Q CA -1.599 54.286 55.803 0.136 0.000 0.901 451 Q CB 0.902 29.585 28.738 -0.093 0.000 1.183 451 Q HN 0.373 nan 8.270 nan 0.000 0.392 452 P HA 0.185 nan 4.420 nan 0.000 0.274 452 P C -1.573 175.920 177.300 0.322 0.000 1.231 452 P CA -0.044 63.161 63.100 0.175 0.000 0.790 452 P CB 0.299 32.037 31.700 0.063 0.000 0.951 453 Y N -1.045 119.286 120.300 0.051 0.000 2.670 453 Y HA 0.746 5.295 4.550 -0.002 0.000 0.334 453 Y C -1.247 174.572 175.900 -0.135 0.000 1.185 453 Y CA -1.370 56.726 58.100 -0.007 0.000 1.053 453 Y CB 1.031 39.404 38.460 -0.146 0.000 1.298 453 Y HN 0.404 nan 8.280 nan 0.000 0.459 454 Q N -0.391 119.453 119.800 0.074 0.000 2.495 454 Q HA 0.484 4.823 4.340 -0.002 0.000 0.287 454 Q C -1.509 174.593 176.000 0.170 0.000 1.078 454 Q CA -0.658 55.146 55.803 0.001 0.000 0.793 454 Q CB 2.189 30.924 28.738 -0.004 0.000 1.459 454 Q HN 0.650 nan 8.270 nan 0.000 0.422 455 D N -0.703 119.784 120.400 0.144 0.000 2.501 455 D HA 0.092 4.732 4.640 -0.002 0.000 0.224 455 D C 0.320 176.723 176.300 0.172 0.000 1.202 455 D CA -0.111 54.064 54.000 0.291 0.000 0.829 455 D CB 0.413 41.400 40.800 0.311 0.000 1.023 455 D HN 0.384 nan 8.370 nan 0.000 0.499 456 Q N 0.494 120.343 119.800 0.082 0.000 2.252 456 Q HA 0.118 4.457 4.340 -0.002 0.000 0.195 456 Q C 1.182 177.156 176.000 -0.044 0.000 0.974 456 Q CA 1.314 57.128 55.803 0.017 0.000 0.846 456 Q CB -0.419 28.308 28.738 -0.017 0.000 0.943 456 Q HN 0.479 nan 8.270 nan 0.000 0.516 457 T N -1.587 112.916 114.554 -0.085 0.000 2.880 457 T HA 0.399 4.748 4.350 -0.002 0.000 0.279 457 T C 0.090 174.722 174.700 -0.113 0.000 0.990 457 T CA -0.728 61.238 62.100 -0.223 0.000 0.938 457 T CB 0.286 69.015 68.868 -0.233 0.000 1.206 457 T HN -0.070 nan 8.240 nan 0.000 0.573 458 Y N 0.866 121.077 120.300 -0.148 0.000 2.480 458 Y HA 0.287 4.836 4.550 -0.002 0.000 0.338 458 Y C 1.238 177.046 175.900 -0.153 0.000 1.220 458 Y CA -1.015 56.977 58.100 -0.179 0.000 1.430 458 Y CB -0.013 38.164 38.460 -0.472 0.000 1.311 458 Y HN 0.465 nan 8.280 nan 0.000 0.575 459 Q N 0.988 120.785 119.800 -0.004 0.000 2.330 459 Q HA 0.039 4.378 4.340 -0.002 0.000 0.279 459 Q C 1.079 177.012 176.000 -0.113 0.000 1.024 459 Q CA 0.438 56.118 55.803 -0.205 0.000 0.900 459 Q CB 0.845 29.205 28.738 -0.629 0.000 1.221 459 Q HN 0.859 nan 8.270 nan 0.000 0.396 460 S N 0.754 116.422 115.700 -0.052 0.000 2.478 460 S HA 0.107 4.576 4.470 -0.002 0.000 0.222 460 S C 0.770 175.319 174.600 -0.084 0.000 1.008 460 S CA -0.120 58.094 58.200 0.022 0.000 0.928 460 S CB 0.517 63.739 63.200 0.037 0.000 0.781 460 S HN 0.288 nan 8.310 nan 0.000 0.518 461 V N 1.761 121.557 119.914 -0.197 0.000 2.540 461 V HA 0.572 4.691 4.120 -0.002 0.000 0.302 461 V C -1.497 174.399 176.094 -0.330 0.000 1.035 461 V CA -0.874 61.290 62.300 -0.226 0.000 0.873 461 V CB 1.282 32.988 31.823 -0.196 0.000 0.992 461 V HN 0.377 nan 8.190 nan 0.000 0.428 462 Y N 3.117 123.381 120.300 -0.059 0.000 2.499 462 Y HA 0.698 5.247 4.550 -0.002 0.000 0.347 462 Y C -0.584 175.229 175.900 -0.143 0.000 0.987 462 Y CA -1.016 57.120 58.100 0.059 0.000 1.044 462 Y CB 2.022 40.512 38.460 0.051 0.000 1.245 462 Y HN 0.498 nan 8.280 nan 0.000 0.461 463 F N 1.675 121.821 119.950 0.327 0.000 2.444 463 F HA 0.566 5.093 4.527 -0.001 0.000 0.342 463 F C -0.265 175.666 175.800 0.219 0.000 1.121 463 F CA -0.999 57.154 58.000 0.256 0.000 0.997 463 F CB 1.562 40.763 39.000 0.335 0.000 1.130 463 F HN 0.161 nan 8.300 nan 0.000 0.454 464 V N 4.164 124.260 119.914 0.303 0.000 2.435 464 V HA 0.632 4.751 4.120 -0.002 0.000 0.290 464 V C -0.489 175.726 176.094 0.201 0.000 1.030 464 V CA -0.380 62.028 62.300 0.179 0.000 0.881 464 V CB 1.587 33.453 31.823 0.071 0.000 0.983 464 V HN 0.815 nan 8.190 nan 0.000 0.445 465 S N 4.734 120.487 115.700 0.087 0.000 2.565 465 S HA 0.508 4.977 4.470 -0.002 0.000 0.290 465 S C 0.602 175.152 174.600 -0.083 0.000 1.150 465 S CA -0.724 57.497 58.200 0.035 0.000 1.058 465 S CB 1.769 64.871 63.200 -0.163 0.000 1.032 465 S HN 0.721 nan 8.310 nan 0.000 0.510 466 E N 1.431 121.609 120.200 -0.037 0.000 2.077 466 E HA -0.031 4.318 4.350 -0.002 0.000 0.193 466 E C 0.917 177.419 176.600 -0.163 0.000 0.989 466 E CA 1.456 57.813 56.400 -0.071 0.000 0.800 466 E CB -0.224 29.464 29.700 -0.020 0.000 0.746 466 E HN 0.871 nan 8.360 nan 0.000 0.452 467 S N -2.226 113.340 115.700 -0.223 0.000 2.643 467 S HA 0.330 4.799 4.470 -0.002 0.000 0.270 467 S C 0.265 174.614 174.600 -0.419 0.000 1.166 467 S CA -0.745 57.256 58.200 -0.331 0.000 0.815 467 S CB -0.047 63.060 63.200 -0.154 0.000 1.139 467 S HN -0.094 nan 8.310 nan 0.000 0.472 468 F N 1.083 120.906 119.950 -0.212 0.000 2.206 468 F HA 0.141 4.667 4.527 -0.001 0.000 0.298 468 F C 3.018 178.725 175.800 -0.155 0.000 1.090 468 F CA 1.358 59.181 58.000 -0.294 0.000 1.323 468 F CB -0.729 38.099 39.000 -0.288 0.000 1.028 468 F HN 0.634 nan 8.300 nan 0.000 0.492 469 S N -0.214 115.532 115.700 0.077 0.000 2.370 469 S HA -0.279 4.190 4.470 -0.002 0.000 0.226 469 S C 1.872 176.519 174.600 0.077 0.000 1.033 469 S CA 1.936 60.182 58.200 0.076 0.000 1.011 469 S CB -0.481 62.750 63.200 0.051 0.000 0.852 469 S HN 0.501 nan 8.310 nan 0.000 0.457 470 D N 0.294 120.722 120.400 0.047 0.000 2.117 470 D HA 0.034 4.673 4.640 -0.002 0.000 0.198 470 D C 1.985 178.382 176.300 0.162 0.000 0.982 470 D CA 1.154 55.201 54.000 0.079 0.000 0.828 470 D CB -0.295 40.532 40.800 0.045 0.000 0.967 470 D HN 0.371 nan 8.370 nan 0.000 0.464 471 A N 0.368 123.276 122.820 0.147 0.000 1.933 471 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 471 A C 2.138 180.008 177.584 0.477 0.000 1.175 471 A CA 1.448 53.665 52.037 0.300 0.000 0.628 471 A CB -0.576 18.288 19.000 -0.227 0.000 0.814 471 A HN 0.194 nan 8.150 nan 0.000 0.444 472 K N -0.663 119.951 120.400 0.357 0.000 2.097 472 K HA -0.154 4.165 4.320 -0.002 0.000 0.205 472 K C 1.199 177.960 176.600 0.268 0.000 1.050 472 K CA 1.436 57.974 56.287 0.418 0.000 0.938 472 K CB -0.122 32.557 32.500 0.298 0.000 0.718 472 K HN 0.369 nan 8.250 nan 0.000 0.442 473 D N 0.650 121.173 120.400 0.204 0.000 2.117 473 D HA -0.114 4.525 4.640 -0.002 0.000 0.198 473 D C 1.687 178.081 176.300 0.157 0.000 0.982 473 D CA 1.113 55.202 54.000 0.147 0.000 0.828 473 D CB 0.097 40.963 40.800 0.109 0.000 0.967 473 D HN 0.175 nan 8.370 nan 0.000 0.464 474 K N 0.080 120.603 120.400 0.205 0.000 2.026 474 K HA -0.111 4.208 4.320 -0.002 0.000 0.208 474 K C 2.073 178.793 176.600 0.201 0.000 1.048 474 K CA 0.454 56.844 56.287 0.172 0.000 0.929 474 K CB -0.206 32.394 32.500 0.168 0.000 0.713 474 K HN 0.034 nan 8.250 nan 0.000 0.439 475 L N 1.613 123.018 121.223 0.303 0.000 2.046 475 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 475 L C 2.359 179.343 176.870 0.189 0.000 1.077 475 L CA 1.578 56.567 54.840 0.249 0.000 0.747 475 L CB -0.368 41.815 42.059 0.207 0.000 0.896 475 L HN 0.055 nan 8.230 nan 0.000 0.432 476 R N -0.968 119.621 120.500 0.148 0.000 2.091 476 R HA -0.158 4.181 4.340 -0.002 0.000 0.238 476 R C 2.185 178.536 176.300 0.085 0.000 1.136 476 R CA 1.821 57.979 56.100 0.096 0.000 0.959 476 R CB -0.296 30.052 30.300 0.081 0.000 0.856 476 R HN 0.465 nan 8.270 nan 0.000 0.437 477 S N -0.183 115.576 115.700 0.098 0.000 2.368 477 S HA -0.168 4.301 4.470 -0.002 0.000 0.224 477 S C 1.477 176.118 174.600 0.069 0.000 1.029 477 S CA 1.254 59.494 58.200 0.068 0.000 0.988 477 S CB -0.453 62.786 63.200 0.065 0.000 0.838 477 S HN 0.487 nan 8.310 nan 0.000 0.462 478 Y N 2.334 122.634 120.300 0.000 0.000 2.145 478 Y HA -0.122 4.427 4.550 -0.002 0.000 0.286 478 Y C 2.379 178.269 175.900 -0.017 0.000 1.145 478 Y CA 1.189 59.284 58.100 -0.009 0.000 1.148 478 Y CB -0.717 37.744 38.460 0.002 0.000 0.981 478 Y HN 0.210 nan 8.280 nan 0.000 0.507 479 A N -0.397 122.505 122.820 0.136 0.000 2.015 479 A HA -0.164 4.156 4.320 -0.002 0.000 0.219 479 A C 2.397 179.935 177.584 -0.077 0.000 1.163 479 A CA 1.832 53.888 52.037 0.031 0.000 0.646 479 A CB -1.258 17.781 19.000 0.067 0.000 0.806 479 A HN 0.615 nan 8.150 nan 0.000 0.448 480 S N 0.657 116.322 115.700 -0.059 0.000 2.428 480 S HA -0.152 4.317 4.470 -0.002 0.000 0.230 480 S C 1.562 176.096 174.600 -0.111 0.000 1.014 480 S CA 0.903 59.061 58.200 -0.071 0.000 0.957 480 S CB -0.369 62.809 63.200 -0.036 0.000 0.784 480 S HN 0.757 nan 8.310 nan 0.000 0.499 481 R N 0.610 121.012 120.500 -0.165 0.000 2.586 481 R HA 0.477 4.816 4.340 -0.002 0.000 0.306 481 R C -0.385 175.767 176.300 -0.246 0.000 1.079 481 R CA -0.311 55.678 56.100 -0.185 0.000 1.083 481 R CB -0.497 29.700 30.300 -0.171 0.000 1.306 481 R HN 0.358 nan 8.270 nan 0.000 0.567 482 I N 2.255 122.681 120.570 -0.240 0.000 2.342 482 I HA 0.048 4.217 4.170 -0.002 0.000 0.291 482 I C 0.509 176.522 176.117 -0.174 0.000 1.010 482 I CA -0.566 60.602 61.300 -0.220 0.000 1.308 482 I CB 1.554 39.439 38.000 -0.192 0.000 1.400 482 I HN 0.121 nan 8.210 nan 0.000 0.488 483 Q N 7.475 127.191 119.800 -0.140 0.000 2.465 483 Q HA 0.163 4.502 4.340 -0.002 0.000 0.237 483 Q C -0.533 175.381 176.000 -0.143 0.000 1.288 483 Q CA 0.505 56.239 55.803 -0.114 0.000 0.888 483 Q CB 0.063 28.758 28.738 -0.072 0.000 1.570 483 Q HN 0.469 nan 8.270 nan 0.000 0.532 484 R N 2.622 122.997 120.500 -0.209 0.000 2.533 484 R HA 0.260 4.599 4.340 -0.002 0.000 0.288 484 R C -2.030 174.084 176.300 -0.311 0.000 1.039 484 R CA -1.499 54.382 56.100 -0.365 0.000 0.909 484 R CB 1.662 31.580 30.300 -0.637 0.000 1.195 484 R HN 0.214 nan 8.270 nan 0.000 0.438 485 P HA 0.094 nan 4.420 nan 0.000 0.255 485 P C -0.980 176.423 177.300 0.171 0.000 1.427 485 P CA 0.285 63.412 63.100 0.045 0.000 0.863 485 P CB -0.159 31.630 31.700 0.148 0.000 1.444 486 F N -3.962 115.989 119.950 0.002 0.000 2.817 486 F HA 0.726 5.252 4.527 -0.001 0.000 0.317 486 F C -1.041 174.749 175.800 -0.018 0.000 1.168 486 F CA -1.304 56.699 58.000 0.005 0.000 0.911 486 F CB 0.433 39.453 39.000 0.033 0.000 1.337 486 F HN -0.292 nan 8.300 nan 0.000 0.464 487 S N -0.163 115.635 115.700 0.164 0.000 2.745 487 S HA 0.930 5.399 4.470 -0.002 0.000 0.306 487 S C -1.507 173.216 174.600 0.204 0.000 1.137 487 S CA -0.116 58.114 58.200 0.050 0.000 0.900 487 S CB 1.821 65.020 63.200 -0.001 0.000 1.176 487 S HN 1.588 nan 8.310 nan 0.000 0.520 488 V N 0.385 120.349 119.914 0.084 0.000 2.841 488 V HA 0.802 4.921 4.120 -0.002 0.000 0.310 488 V C -1.063 175.054 176.094 0.038 0.000 1.090 488 V CA -0.801 61.548 62.300 0.082 0.000 0.930 488 V CB 1.473 33.312 31.823 0.027 0.000 1.014 488 V HN 0.883 nan 8.190 nan 0.000 0.425 489 K N 3.243 123.673 120.400 0.050 0.000 2.471 489 K HA 0.567 4.886 4.320 -0.002 0.000 0.252 489 K C -1.627 175.016 176.600 0.071 0.000 0.938 489 K CA -0.705 55.615 56.287 0.054 0.000 0.796 489 K CB 2.103 34.629 32.500 0.044 0.000 1.161 489 K HN 0.737 nan 8.250 nan 0.000 0.425 490 F N 3.166 123.063 119.950 -0.088 0.000 2.443 490 F HA 0.180 4.706 4.527 -0.001 0.000 0.353 490 F C 0.087 175.863 175.800 -0.039 0.000 1.101 490 F CA -0.163 57.767 58.000 -0.115 0.000 1.226 490 F CB 0.822 39.728 39.000 -0.157 0.000 1.140 490 F HN 0.480 nan 8.300 nan 0.000 0.557 491 D N 8.397 128.402 120.400 -0.658 0.000 2.467 491 D HA 0.268 4.907 4.640 -0.002 0.000 0.220 491 D C -1.888 173.930 176.300 -0.804 0.000 1.103 491 D CA -2.427 51.298 54.000 -0.459 0.000 0.886 491 D CB 1.430 42.097 40.800 -0.222 0.000 1.025 491 D HN 0.254 nan 8.370 nan 0.000 0.514 492 P HA -0.111 nan 4.420 nan 0.000 0.226 492 P C 0.926 178.060 177.300 -0.277 0.000 1.153 492 P CA 0.654 63.506 63.100 -0.413 0.000 0.777 492 P CB 0.199 31.826 31.700 -0.122 0.000 0.794 493 Y N 1.229 121.426 120.300 -0.172 0.000 2.184 493 Y HA -0.105 4.444 4.550 -0.002 0.000 0.290 493 Y C 2.629 178.479 175.900 -0.082 0.000 1.129 493 Y CA 2.212 60.258 58.100 -0.090 0.000 1.144 493 Y CB -1.309 37.108 38.460 -0.073 0.000 0.995 493 Y HN 0.074 nan 8.280 nan 0.000 0.513 494 T N -3.563 111.013 114.554 0.036 0.000 3.040 494 T HA 0.201 4.550 4.350 -0.002 0.000 0.250 494 T C 0.454 175.144 174.700 -0.017 0.000 1.058 494 T CA -0.079 62.029 62.100 0.013 0.000 0.988 494 T CB -0.311 68.562 68.868 0.008 0.000 0.993 494 T HN 0.108 nan 8.240 nan 0.000 0.519 495 L N 0.411 121.552 121.223 -0.137 0.000 3.601 495 L HA -0.079 4.260 4.340 -0.002 0.000 0.469 495 L C 0.401 177.363 176.870 0.152 0.000 1.294 495 L CA 0.665 55.480 54.840 -0.042 0.000 0.829 495 L CB -2.237 39.948 42.059 0.210 0.000 1.628 495 L HN 0.693 nan 8.230 nan 0.000 0.868 496 A N -0.293 122.468 122.820 -0.099 0.000 2.386 496 A HA 0.940 5.260 4.320 -0.002 0.000 0.308 496 A C -0.309 177.250 177.584 -0.042 0.000 1.128 496 A CA -0.653 51.432 52.037 0.079 0.000 0.789 496 A CB 1.582 20.592 19.000 0.017 0.000 1.325 496 A HN 0.115 nan 8.150 nan 0.000 0.437 497 I N 1.926 122.533 120.570 0.062 0.000 2.339 497 I HA 0.279 4.448 4.170 -0.002 0.000 0.290 497 I C -0.946 175.198 176.117 0.045 0.000 0.994 497 I CA -0.497 60.817 61.300 0.023 0.000 1.191 497 I CB 1.209 39.237 38.000 0.046 0.000 1.343 497 I HN 0.485 nan 8.210 nan 0.000 0.458 498 D N 6.356 126.773 120.400 0.028 0.000 2.317 498 D HA 0.223 4.862 4.640 -0.002 0.000 0.234 498 D C -0.124 176.215 176.300 0.065 0.000 1.112 498 D CA -0.238 53.779 54.000 0.029 0.000 0.840 498 D CB 2.313 43.118 40.800 0.008 0.000 1.078 498 D HN 0.067 nan 8.370 nan 0.000 0.486 499 V N 3.919 123.871 119.914 0.064 0.000 2.389 499 V HA 0.113 4.232 4.120 -0.002 0.000 0.264 499 V C 0.639 176.777 176.094 0.073 0.000 1.049 499 V CA -0.471 61.882 62.300 0.088 0.000 0.932 499 V CB 0.445 32.266 31.823 -0.003 0.000 1.011 499 V HN 0.338 nan 8.190 nan 0.000 0.475 500 L N 6.106 127.405 121.223 0.127 0.000 2.358 500 L HA 0.387 4.727 4.340 -0.002 0.000 0.274 500 L C 0.525 177.481 176.870 0.142 0.000 1.136 500 L CA -0.223 54.678 54.840 0.102 0.000 0.970 500 L CB 0.227 42.337 42.059 0.085 0.000 1.314 500 L HN 0.747 nan 8.230 nan 0.000 0.427 501 D N -0.487 119.972 120.400 0.100 0.000 2.500 501 D HA 0.063 4.702 4.640 -0.002 0.000 0.217 501 D C 0.267 176.608 176.300 0.069 0.000 1.159 501 D CA -0.012 54.057 54.000 0.114 0.000 0.828 501 D CB 0.601 41.431 40.800 0.051 0.000 1.039 501 D HN 0.360 nan 8.370 nan 0.000 0.512 502 S N -1.277 114.453 115.700 0.049 0.000 2.570 502 S HA 0.542 5.011 4.470 -0.002 0.000 0.270 502 S C -2.523 172.094 174.600 0.028 0.000 1.149 502 S CA -1.040 57.180 58.200 0.033 0.000 0.837 502 S CB 2.194 65.407 63.200 0.020 0.000 1.124 502 S HN -0.306 nan 8.310 nan 0.000 0.465 503 P HA -0.155 nan 4.420 nan 0.000 0.216 503 P C 1.588 178.896 177.300 0.014 0.000 1.150 503 P CA 1.321 64.432 63.100 0.017 0.000 0.837 503 P CB -0.042 31.666 31.700 0.014 0.000 0.786 504 Q N -0.246 119.561 119.800 0.011 0.000 2.124 504 Q HA -0.101 4.238 4.340 -0.002 0.000 0.202 504 Q C 2.095 178.099 176.000 0.007 0.000 0.977 504 Q CA 1.939 57.746 55.803 0.006 0.000 0.850 504 Q CB -1.462 27.278 28.738 0.003 0.000 0.901 504 Q HN 0.182 nan 8.270 nan 0.000 0.429 505 A N 1.429 124.255 122.820 0.011 0.000 1.898 505 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 505 A C 2.480 180.074 177.584 0.016 0.000 1.181 505 A CA 1.537 53.582 52.037 0.013 0.000 0.620 505 A CB -0.683 18.329 19.000 0.020 0.000 0.819 505 A HN 0.198 nan 8.150 nan 0.000 0.442 506 V N 1.149 121.075 119.914 0.020 0.000 2.358 506 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 506 V C 2.700 178.802 176.094 0.013 0.000 1.047 506 V CA 2.256 64.568 62.300 0.020 0.000 1.035 506 V CB -0.954 30.882 31.823 0.022 0.000 0.658 506 V HN 0.838 nan 8.190 nan 0.000 0.452 507 R N 0.439 120.945 120.500 0.009 0.000 2.148 507 R HA -0.119 4.220 4.340 -0.002 0.000 0.227 507 R C 2.269 178.570 176.300 0.001 0.000 1.103 507 R CA 1.411 57.514 56.100 0.005 0.000 0.983 507 R CB -0.457 29.845 30.300 0.004 0.000 0.874 507 R HN 0.340 nan 8.270 nan 0.000 0.451 508 R N 0.532 121.032 120.500 -0.000 0.000 2.073 508 R HA -0.022 4.317 4.340 -0.002 0.000 0.234 508 R C 2.315 178.611 176.300 -0.007 0.000 1.134 508 R CA 2.070 58.166 56.100 -0.006 0.000 0.952 508 R CB -0.173 30.122 30.300 -0.008 0.000 0.850 508 R HN 0.225 nan 8.270 nan 0.000 0.433 509 S N 0.660 116.361 115.700 0.001 0.000 2.406 509 S HA -0.076 4.393 4.470 -0.002 0.000 0.228 509 S C 1.650 176.255 174.600 0.008 0.000 1.020 509 S CA 0.591 58.794 58.200 0.005 0.000 0.965 509 S CB -0.113 63.095 63.200 0.014 0.000 0.798 509 S HN 0.161 nan 8.310 nan 0.000 0.488 510 L N 2.277 123.505 121.223 0.008 0.000 2.131 510 L HA -0.038 4.301 4.340 -0.002 0.000 0.210 510 L C 1.910 178.783 176.870 0.005 0.000 1.092 510 L CA 1.702 56.547 54.840 0.009 0.000 0.759 510 L CB -0.631 41.433 42.059 0.008 0.000 0.903 510 L HN 0.256 nan 8.230 nan 0.000 0.435 511 E N -0.613 119.587 120.200 -0.001 0.000 2.097 511 E HA -0.214 4.135 4.350 -0.002 0.000 0.196 511 E C 2.060 178.657 176.600 -0.005 0.000 1.000 511 E CA 1.112 57.509 56.400 -0.005 0.000 0.804 511 E CB -0.483 29.209 29.700 -0.014 0.000 0.740 511 E HN 0.699 nan 8.360 nan 0.000 0.454 512 G N 0.615 109.411 108.800 -0.006 0.000 2.402 512 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.216 512 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.216 512 G C 1.734 176.645 174.900 0.018 0.000 1.162 512 G CA 0.626 45.725 45.100 -0.001 0.000 0.777 512 G HN 0.124 nan 8.290 nan 0.000 0.539 513 V N 0.633 120.559 119.914 0.021 0.000 2.332 513 V HA -0.262 3.857 4.120 -0.002 0.000 0.248 513 V C 2.904 179.010 176.094 0.020 0.000 1.055 513 V CA 2.173 64.488 62.300 0.025 0.000 1.038 513 V CB -0.607 31.229 31.823 0.022 0.000 0.651 513 V HN 0.421 nan 8.190 nan 0.000 0.450 514 Q N -0.522 119.286 119.800 0.013 0.000 2.084 514 Q HA -0.241 4.099 4.340 -0.002 0.000 0.202 514 Q C 2.050 178.059 176.000 0.014 0.000 0.978 514 Q CA 1.792 57.601 55.803 0.010 0.000 0.844 514 Q CB -0.245 28.497 28.738 0.006 0.000 0.898 514 Q HN 0.639 nan 8.270 nan 0.000 0.426 515 D N 0.526 120.937 120.400 0.017 0.000 2.144 515 D HA -0.121 4.518 4.640 -0.002 0.000 0.200 515 D C 1.569 177.893 176.300 0.039 0.000 0.978 515 D CA 0.951 54.967 54.000 0.026 0.000 0.833 515 D CB -0.061 40.747 40.800 0.014 0.000 0.961 515 D HN 0.298 nan 8.370 nan 0.000 0.470 516 E N 0.171 120.394 120.200 0.038 0.000 2.077 516 E HA -0.090 4.259 4.350 -0.002 0.000 0.193 516 E C 2.262 178.885 176.600 0.038 0.000 0.989 516 E CA 0.404 56.832 56.400 0.046 0.000 0.800 516 E CB -0.040 29.689 29.700 0.048 0.000 0.746 516 E HN 0.264 nan 8.360 nan 0.000 0.452 517 L N 1.111 122.348 121.223 0.024 0.000 2.141 517 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 517 L C 1.996 178.864 176.870 -0.004 0.000 1.094 517 L CA 0.744 55.590 54.840 0.009 0.000 0.763 517 L CB -0.257 41.803 42.059 0.001 0.000 0.908 517 L HN 0.105 nan 8.230 nan 0.000 0.437 518 D N -0.505 119.900 120.400 0.009 0.000 2.117 518 D HA -0.147 4.492 4.640 -0.002 0.000 0.197 518 D C 2.094 178.442 176.300 0.080 0.000 0.987 518 D CA 1.644 55.645 54.000 0.003 0.000 0.829 518 D CB -0.005 40.833 40.800 0.062 0.000 0.961 518 D HN 0.259 nan 8.370 nan 0.000 0.460 519 T N 1.501 116.127 114.554 0.121 0.000 2.652 519 T HA -0.099 4.250 4.350 -0.002 0.000 0.267 519 T C 2.233 176.995 174.700 0.104 0.000 1.039 519 T CA 0.653 62.840 62.100 0.145 0.000 1.153 519 T CB -0.300 68.622 68.868 0.090 0.000 0.863 519 T HN 0.136 nan 8.240 nan 0.000 0.428 520 L N 0.705 121.958 121.223 0.051 0.000 2.083 520 L HA -0.074 4.265 4.340 -0.002 0.000 0.209 520 L C 3.088 179.961 176.870 0.005 0.000 1.083 520 L CA 1.197 56.054 54.840 0.028 0.000 0.752 520 L CB -0.800 41.269 42.059 0.017 0.000 0.899 520 L HN 0.259 nan 8.230 nan 0.000 0.433 521 A N -0.325 122.469 122.820 -0.044 0.000 1.902 521 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 521 A C 1.955 179.471 177.584 -0.113 0.000 1.181 521 A CA 1.671 53.642 52.037 -0.109 0.000 0.623 521 A CB -0.843 18.041 19.000 -0.194 0.000 0.818 521 A HN 0.452 nan 8.150 nan 0.000 0.443 522 H N -0.577 118.497 119.070 0.007 0.000 2.389 522 H HA 0.070 4.625 4.556 -0.002 0.000 0.299 522 H C 2.475 177.807 175.328 0.006 0.000 1.081 522 H CA 1.236 57.288 56.048 0.006 0.000 1.345 522 H CB -0.051 29.715 29.762 0.006 0.000 1.393 522 H HN 0.541 nan 8.280 nan 0.000 0.520 523 A N 0.931 123.822 122.820 0.120 0.000 1.883 523 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 523 A C 2.282 179.893 177.584 0.044 0.000 1.186 523 A CA 1.533 53.611 52.037 0.068 0.000 0.624 523 A CB -0.877 18.154 19.000 0.051 0.000 0.822 523 A HN 0.333 nan 8.150 nan 0.000 0.444 524 L N 0.446 121.686 121.223 0.028 0.000 2.083 524 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 524 L C 2.990 179.870 176.870 0.018 0.000 1.083 524 L CA 1.629 56.478 54.840 0.015 0.000 0.752 524 L CB -0.459 41.601 42.059 0.001 0.000 0.899 524 L HN 0.636 nan 8.230 nan 0.000 0.433 525 S N -0.266 115.450 115.700 0.026 0.000 2.406 525 S HA -0.047 4.422 4.470 -0.002 0.000 0.228 525 S C 2.088 176.712 174.600 0.038 0.000 1.020 525 S CA 0.589 58.808 58.200 0.032 0.000 0.965 525 S CB -0.265 62.961 63.200 0.043 0.000 0.798 525 S HN 0.312 nan 8.310 nan 0.000 0.488 526 A N 1.851 124.700 122.820 0.047 0.000 2.066 526 A HA 0.355 4.674 4.320 -0.002 0.000 0.218 526 A C 1.277 178.876 177.584 0.025 0.000 1.157 526 A CA 0.684 52.743 52.037 0.037 0.000 0.670 526 A CB -0.741 18.284 19.000 0.041 0.000 0.804 526 A HN 0.842 nan 8.150 nan 0.000 0.453 527 I N 0.000 120.583 120.570 0.022 0.000 2.984 527 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 527 I CA 0.000 61.310 61.300 0.016 0.000 1.566 527 I CB 0.000 38.009 38.000 0.015 0.000 1.214 527 I HN 0.000 nan 8.210 nan 0.000 0.494