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 1za5_1_B DATA FIRST_RESID 201 DATA SEQUENCE SFELPALPYA KDALAPHISA ETIEYHYGKH HQTYVTNLNN LIKGTAFEGK DATA SEQUENCE SLEEIIRSSE GGVFNNAAHV WNHTFYWNCL APNAGGEPTG KVAEAIAASF DATA SEQUENCE GSFADFKAQF TDAAIKNFGS GWTWLVKNSD GKLAIVSTSN AGTPLTTDAT DATA SEQUENCE PLLTVDVWEH AYYIDYRNAR PGYLEHFWAL VNWEFVAKNL AA 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 201 S HA 0.000 nan 4.470 nan 0.000 0.327 201 S C 0.000 174.466 174.600 -0.224 0.000 1.055 201 S CA 0.000 58.108 58.200 -0.153 0.000 1.107 201 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 202 F N 2.794 122.767 119.950 0.039 0.000 2.382 202 F HA 0.562 5.089 4.527 -0.001 0.000 0.331 202 F C 1.163 176.973 175.800 0.018 0.000 1.121 202 F CA -0.060 57.965 58.000 0.040 0.000 1.183 202 F CB 0.954 39.988 39.000 0.057 0.000 1.207 202 F HN 0.518 nan 8.300 nan 0.000 0.555 203 E N 1.336 121.660 120.200 0.208 0.000 2.343 203 E HA 0.347 4.697 4.350 -0.001 0.000 0.270 203 E C -1.594 175.037 176.600 0.051 0.000 0.895 203 E CA -1.351 55.102 56.400 0.087 0.000 0.767 203 E CB 2.743 32.467 29.700 0.041 0.000 1.248 203 E HN 0.315 nan 8.360 nan 0.000 0.440 204 L N 3.487 124.680 121.223 -0.050 0.000 2.385 204 L HA 0.260 4.600 4.340 -0.001 0.000 0.281 204 L C -2.402 174.422 176.870 -0.076 0.000 1.106 204 L CA -1.207 53.531 54.840 -0.170 0.000 0.856 204 L CB -0.176 41.677 42.059 -0.344 0.000 1.186 204 L HN 0.281 nan 8.230 nan 0.000 0.453 205 P HA 0.183 nan 4.420 nan 0.000 0.266 205 P C -0.767 176.573 177.300 0.066 0.000 1.195 205 P CA -0.163 62.961 63.100 0.039 0.000 0.768 205 P CB 0.561 32.306 31.700 0.075 0.000 0.838 206 A N 3.121 125.946 122.820 0.009 0.000 2.483 206 A HA 0.140 4.460 4.320 -0.001 0.000 0.238 206 A C 0.135 177.588 177.584 -0.218 0.000 1.070 206 A CA -0.212 51.796 52.037 -0.048 0.000 0.770 206 A CB -0.331 18.617 19.000 -0.086 0.000 1.008 206 A HN 0.583 nan 8.150 nan 0.000 0.497 207 L N 2.975 123.885 121.223 -0.523 0.000 2.483 207 L HA 0.253 4.592 4.340 -0.001 0.000 0.276 207 L C -1.449 174.991 176.870 -0.716 0.000 1.213 207 L CA -0.843 53.457 54.840 -0.900 0.000 0.843 207 L CB 0.258 41.564 42.059 -1.255 0.000 1.107 207 L HN 0.496 nan 8.230 nan 0.000 0.487 208 P HA 0.045 nan 4.420 nan 0.000 0.242 208 P C -1.637 175.362 177.300 -0.500 0.000 1.197 208 P CA 0.793 63.520 63.100 -0.623 0.000 0.765 208 P CB 0.002 31.402 31.700 -0.499 0.000 0.936 209 Y N -4.217 115.962 120.300 -0.202 0.000 2.744 209 Y HA 0.729 5.279 4.550 -0.001 0.000 0.330 209 Y C -0.321 175.466 175.900 -0.188 0.000 1.263 209 Y CA -2.488 55.514 58.100 -0.163 0.000 1.065 209 Y CB 0.140 38.519 38.460 -0.136 0.000 1.306 209 Y HN -0.312 nan 8.280 nan 0.000 0.459 210 A N 1.127 124.005 122.820 0.097 0.000 2.425 210 A HA 0.236 4.555 4.320 -0.001 0.000 0.242 210 A C 1.247 178.848 177.584 0.029 0.000 1.077 210 A CA -0.018 52.024 52.037 0.008 0.000 0.781 210 A CB 0.278 19.281 19.000 0.004 0.000 1.020 210 A HN 0.938 nan 8.150 nan 0.000 0.494 211 K N 0.560 120.929 120.400 -0.052 0.000 2.160 211 K HA -0.202 4.118 4.320 -0.001 0.000 0.206 211 K C 0.272 176.868 176.600 -0.007 0.000 1.047 211 K CA 1.976 58.227 56.287 -0.061 0.000 0.930 211 K CB -0.167 32.290 32.500 -0.072 0.000 0.720 211 K HN 0.695 nan 8.250 nan 0.000 0.450 212 D N 0.147 120.545 120.400 -0.004 0.000 2.363 212 D HA 0.141 4.781 4.640 -0.001 0.000 0.214 212 D C 1.496 177.787 176.300 -0.016 0.000 1.093 212 D CA 0.279 54.276 54.000 -0.004 0.000 0.837 212 D CB 0.500 41.295 40.800 -0.009 0.000 0.948 212 D HN 0.284 nan 8.370 nan 0.000 0.507 213 A N 0.617 123.426 122.820 -0.018 0.000 2.015 213 A HA 0.009 4.329 4.320 -0.001 0.000 0.219 213 A C 2.068 179.576 177.584 -0.126 0.000 1.163 213 A CA 0.675 52.671 52.037 -0.068 0.000 0.646 213 A CB -0.582 18.380 19.000 -0.063 0.000 0.806 213 A HN 0.346 nan 8.150 nan 0.000 0.448 214 L N -0.494 120.652 121.223 -0.129 0.000 2.591 214 L HA 0.211 4.551 4.340 -0.001 0.000 0.228 214 L C 1.288 178.175 176.870 0.028 0.000 1.133 214 L CA -0.147 54.648 54.840 -0.075 0.000 0.880 214 L CB -0.634 41.384 42.059 -0.068 0.000 1.033 214 L HN 0.350 nan 8.230 nan 0.000 0.450 215 A N 1.637 124.446 122.820 -0.018 0.000 2.483 215 A HA 0.237 4.556 4.320 -0.001 0.000 0.238 215 A C -1.161 176.315 177.584 -0.179 0.000 1.070 215 A CA -0.687 51.314 52.037 -0.060 0.000 0.770 215 A CB -0.198 18.773 19.000 -0.048 0.000 1.008 215 A HN 0.074 nan 8.150 nan 0.000 0.497 216 P HA 0.005 nan 4.420 nan 0.000 0.261 216 P C 0.505 177.699 177.300 -0.177 0.000 1.268 216 P CA 0.508 63.472 63.100 -0.226 0.000 0.833 216 P CB 0.066 31.642 31.700 -0.208 0.000 1.231 217 H N 0.787 119.940 119.070 0.138 0.000 2.321 217 H HA 0.079 4.635 4.556 -0.001 0.000 0.300 217 H C 1.055 176.559 175.328 0.295 0.000 1.087 217 H CA 0.977 57.173 56.048 0.246 0.000 1.319 217 H CB -0.005 29.907 29.762 0.250 0.000 1.379 217 H HN 0.228 nan 8.280 nan 0.000 0.501 218 I N 1.648 122.410 120.570 0.319 0.000 2.500 218 I HA 0.070 4.239 4.170 -0.001 0.000 0.286 218 I C 0.066 176.296 176.117 0.189 0.000 1.063 218 I CA -0.613 60.885 61.300 0.329 0.000 1.062 218 I CB 1.968 40.206 38.000 0.397 0.000 1.223 218 I HN 0.064 nan 8.210 nan 0.000 0.435 219 S N 4.448 120.237 115.700 0.149 0.000 2.600 219 S HA 0.363 4.833 4.470 -0.001 0.000 0.265 219 S C 1.279 175.947 174.600 0.112 0.000 1.325 219 S CA 0.058 58.310 58.200 0.088 0.000 1.002 219 S CB 1.722 64.951 63.200 0.050 0.000 0.921 219 S HN 0.726 nan 8.310 nan 0.000 0.554 220 A N 0.552 123.415 122.820 0.071 0.000 1.972 220 A HA -0.076 4.244 4.320 -0.001 0.000 0.219 220 A C 2.129 179.774 177.584 0.102 0.000 1.169 220 A CA 1.585 53.661 52.037 0.064 0.000 0.635 220 A CB -1.057 17.961 19.000 0.030 0.000 0.810 220 A HN 1.009 nan 8.150 nan 0.000 0.446 221 E N -0.715 119.560 120.200 0.125 0.000 2.072 221 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 221 E C 1.885 178.673 176.600 0.312 0.000 0.985 221 E CA 1.563 58.084 56.400 0.203 0.000 0.801 221 E CB -0.106 29.699 29.700 0.176 0.000 0.750 221 E HN 0.540 nan 8.360 nan 0.000 0.452 222 T N 1.499 116.214 114.554 0.268 0.000 2.746 222 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 222 T C 1.792 176.743 174.700 0.419 0.000 1.039 222 T CA 0.879 63.190 62.100 0.351 0.000 1.142 222 T CB -0.036 69.038 68.868 0.344 0.000 0.866 222 T HN 0.154 nan 8.240 nan 0.000 0.444 223 I N 1.543 122.292 120.570 0.297 0.000 2.179 223 I HA -0.134 4.035 4.170 -0.001 0.000 0.242 223 I C 2.592 178.818 176.117 0.182 0.000 1.088 223 I CA 1.375 62.789 61.300 0.189 0.000 1.357 223 I CB -1.236 36.772 38.000 0.014 0.000 1.051 223 I HN 0.444 nan 8.210 nan 0.000 0.409 224 E N 0.434 120.711 120.200 0.127 0.000 2.097 224 E HA -0.269 4.080 4.350 -0.001 0.000 0.196 224 E C 2.299 178.857 176.600 -0.071 0.000 1.000 224 E CA 1.809 58.206 56.400 -0.006 0.000 0.804 224 E CB -0.162 29.482 29.700 -0.093 0.000 0.740 224 E HN 0.495 nan 8.360 nan 0.000 0.454 225 Y N -0.812 119.581 120.300 0.156 0.000 2.201 225 Y HA -0.039 4.511 4.550 -0.000 0.000 0.292 225 Y C 2.479 178.567 175.900 0.314 0.000 1.119 225 Y CA 1.620 59.816 58.100 0.161 0.000 1.127 225 Y CB -0.585 37.968 38.460 0.155 0.000 1.019 225 Y HN 0.212 nan 8.280 nan 0.000 0.514 226 H N -1.747 117.600 119.070 0.461 0.000 2.321 226 H HA -0.257 4.299 4.556 -0.000 0.000 0.300 226 H C 1.988 177.627 175.328 0.519 0.000 1.087 226 H CA 1.796 58.123 56.048 0.465 0.000 1.319 226 H CB -0.115 30.026 29.762 0.632 0.000 1.379 226 H HN 0.415 nan 8.280 nan 0.000 0.501 227 Y N 0.048 120.587 120.300 0.399 0.000 2.230 227 Y HA 0.081 4.631 4.550 -0.001 0.000 0.294 227 Y C 2.616 178.533 175.900 0.028 0.000 1.120 227 Y CA 1.227 59.430 58.100 0.172 0.000 1.129 227 Y CB -0.503 37.721 38.460 -0.393 0.000 1.040 227 Y HN 0.162 nan 8.280 nan 0.000 0.519 228 G N 0.236 109.041 108.800 0.009 0.000 2.448 228 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.219 228 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.219 228 G C 1.450 176.217 174.900 -0.222 0.000 1.127 228 G CA 1.046 46.051 45.100 -0.159 0.000 0.766 228 G HN 0.389 nan 8.290 nan 0.000 0.552 229 K N -1.406 118.890 120.400 -0.174 0.000 2.309 229 K HA 0.187 4.507 4.320 -0.001 0.000 0.210 229 K C 2.105 178.491 176.600 -0.357 0.000 1.114 229 K CA -0.165 55.970 56.287 -0.254 0.000 0.912 229 K CB -0.202 32.148 32.500 -0.249 0.000 1.198 229 K HN 0.116 nan 8.250 nan 0.000 0.471 230 H N 0.855 119.731 119.070 -0.323 0.000 2.253 230 H HA -0.165 4.391 4.556 -0.001 0.000 0.296 230 H C 2.189 176.869 175.328 -1.080 0.000 1.074 230 H CA 1.961 57.591 56.048 -0.697 0.000 1.263 230 H CB -0.393 29.021 29.762 -0.580 0.000 1.363 230 H HN 0.364 nan 8.280 nan 0.000 0.489 231 H N 0.236 118.992 119.070 -0.523 0.000 2.319 231 H HA -0.182 4.373 4.556 -0.000 0.000 0.299 231 H C 2.589 177.703 175.328 -0.358 0.000 1.092 231 H CA 1.377 57.196 56.048 -0.383 0.000 1.302 231 H CB 0.365 30.091 29.762 -0.059 0.000 1.373 231 H HN 0.192 nan 8.280 nan 0.000 0.497 232 Q N 0.191 119.805 119.800 -0.309 0.000 2.096 232 Q HA -0.126 4.214 4.340 -0.001 0.000 0.204 232 Q C 2.207 178.073 176.000 -0.223 0.000 0.982 232 Q CA 2.436 58.054 55.803 -0.307 0.000 0.850 232 Q CB -0.435 28.112 28.738 -0.319 0.000 0.901 232 Q HN 0.363 nan 8.270 nan 0.000 0.422 233 T N 0.009 114.375 114.554 -0.313 0.000 2.788 233 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 233 T C 1.094 175.729 174.700 -0.108 0.000 1.044 233 T CA 1.379 63.333 62.100 -0.245 0.000 1.139 233 T CB -0.395 68.277 68.868 -0.327 0.000 0.867 233 T HN 0.341 nan 8.240 nan 0.000 0.454 234 Y N 1.084 121.369 120.300 -0.025 0.000 2.224 234 Y HA -0.046 4.503 4.550 -0.001 0.000 0.289 234 Y C 2.548 178.456 175.900 0.014 0.000 1.146 234 Y CA -0.450 57.656 58.100 0.010 0.000 1.182 234 Y CB -1.387 37.077 38.460 0.007 0.000 0.983 234 Y HN 0.033 nan 8.280 nan 0.000 0.524 235 V N -0.563 119.438 119.914 0.145 0.000 2.295 235 V HA -0.297 3.822 4.120 -0.001 0.000 0.246 235 V C 2.226 178.368 176.094 0.080 0.000 1.049 235 V CA 2.458 64.813 62.300 0.091 0.000 1.024 235 V CB -1.163 30.678 31.823 0.029 0.000 0.648 235 V HN 0.418 nan 8.190 nan 0.000 0.447 236 T N -0.060 114.516 114.554 0.037 0.000 2.746 236 T HA -0.202 4.147 4.350 -0.001 0.000 0.267 236 T C 1.701 176.436 174.700 0.058 0.000 1.039 236 T CA 1.948 64.069 62.100 0.035 0.000 1.142 236 T CB -0.537 68.328 68.868 -0.006 0.000 0.866 236 T HN 0.585 nan 8.240 nan 0.000 0.444 237 N N 0.793 119.535 118.700 0.069 0.000 2.036 237 N HA -0.119 4.620 4.740 -0.001 0.000 0.195 237 N C 1.803 177.360 175.510 0.079 0.000 1.037 237 N CA 1.045 54.145 53.050 0.083 0.000 0.855 237 N CB -0.294 38.269 38.487 0.126 0.000 1.033 237 N HN 0.123 nan 8.380 nan 0.000 0.423 238 L N 1.734 123.002 121.223 0.076 0.000 1.989 238 L HA -0.201 4.139 4.340 -0.001 0.000 0.211 238 L C 1.449 178.388 176.870 0.114 0.000 1.071 238 L CA 1.790 56.659 54.840 0.049 0.000 0.749 238 L CB -0.786 41.256 42.059 -0.028 0.000 0.890 238 L HN 0.188 nan 8.230 nan 0.000 0.431 239 N N -0.605 118.187 118.700 0.155 0.000 2.069 239 N HA -0.230 4.510 4.740 -0.001 0.000 0.191 239 N C 1.575 177.157 175.510 0.120 0.000 1.031 239 N CA 1.714 54.868 53.050 0.173 0.000 0.852 239 N CB -0.306 38.268 38.487 0.145 0.000 1.018 239 N HN 0.535 nan 8.380 nan 0.000 0.423 240 N N 0.676 119.431 118.700 0.091 0.000 2.069 240 N HA -0.117 4.623 4.740 -0.001 0.000 0.191 240 N C 1.633 177.193 175.510 0.084 0.000 1.031 240 N CA 0.841 53.936 53.050 0.075 0.000 0.852 240 N CB -0.092 38.431 38.487 0.060 0.000 1.018 240 N HN 0.152 nan 8.380 nan 0.000 0.423 241 L N 0.930 122.204 121.223 0.086 0.000 2.141 241 L HA -0.067 4.273 4.340 -0.001 0.000 0.209 241 L C 2.145 179.092 176.870 0.128 0.000 1.094 241 L CA 0.791 55.686 54.840 0.091 0.000 0.763 241 L CB -0.427 41.672 42.059 0.067 0.000 0.908 241 L HN 0.369 nan 8.230 nan 0.000 0.437 242 I N -3.036 117.624 120.570 0.150 0.000 3.728 242 I HA 0.050 4.219 4.170 -0.001 0.000 0.307 242 I C 1.125 177.356 176.117 0.189 0.000 1.276 242 I CA -0.223 61.214 61.300 0.228 0.000 1.285 242 I CB -0.158 38.006 38.000 0.273 0.000 1.038 242 I HN -0.005 nan 8.210 nan 0.000 0.445 243 K N 2.689 123.170 120.400 0.135 0.000 2.472 243 K HA 0.128 4.447 4.320 -0.001 0.000 0.280 243 K C 1.193 177.846 176.600 0.088 0.000 1.028 243 K CA 1.192 57.538 56.287 0.099 0.000 1.045 243 K CB 0.081 32.627 32.500 0.076 0.000 0.902 243 K HN 0.544 nan 8.250 nan 0.000 0.478 244 G N 2.615 111.457 108.800 0.071 0.000 2.155 244 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.257 244 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.257 244 G C 0.170 175.103 174.900 0.054 0.000 0.983 244 G CA 0.843 45.975 45.100 0.053 0.000 0.676 244 G HN 0.857 nan 8.290 nan 0.000 0.528 245 T N -3.839 110.764 114.554 0.082 0.000 2.889 245 T HA 0.785 5.135 4.350 -0.001 0.000 0.278 245 T C 1.466 176.166 174.700 -0.000 0.000 0.995 245 T CA 0.353 62.487 62.100 0.058 0.000 0.966 245 T CB 1.718 70.685 68.868 0.165 0.000 1.237 245 T HN 1.286 nan 8.240 nan 0.000 0.591 246 A N -0.644 122.088 122.820 -0.146 0.000 2.235 246 A HA 0.294 4.613 4.320 -0.001 0.000 0.208 246 A C 1.393 178.870 177.584 -0.178 0.000 1.172 246 A CA 0.128 52.047 52.037 -0.196 0.000 0.786 246 A CB -1.095 17.728 19.000 -0.294 0.000 0.804 246 A HN 0.695 nan 8.150 nan 0.000 0.479 247 F N 0.344 120.334 119.950 0.067 0.000 2.512 247 F HA 0.046 4.573 4.527 -0.001 0.000 0.296 247 F C 2.020 177.887 175.800 0.112 0.000 1.110 247 F CA 0.609 58.667 58.000 0.096 0.000 1.446 247 F CB -0.373 38.695 39.000 0.113 0.000 1.092 247 F HN 0.320 nan 8.300 nan 0.000 0.554 248 E N 0.188 120.534 120.200 0.245 0.000 2.095 248 E HA -0.267 4.082 4.350 -0.001 0.000 0.212 248 E C 2.342 178.988 176.600 0.077 0.000 1.044 248 E CA 1.495 57.982 56.400 0.145 0.000 0.857 248 E CB -0.856 28.892 29.700 0.080 0.000 0.764 248 E HN 0.449 nan 8.360 nan 0.000 0.462 249 G N 0.806 109.644 108.800 0.064 0.000 3.026 249 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.208 249 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.208 249 G C 0.394 175.335 174.900 0.068 0.000 1.169 249 G CA -0.164 44.955 45.100 0.031 0.000 0.788 249 G HN -0.088 nan 8.290 nan 0.000 0.533 250 K N 1.280 121.770 120.400 0.150 0.000 2.118 250 K HA 0.310 4.630 4.320 -0.001 0.000 0.264 250 K C 0.776 177.540 176.600 0.272 0.000 1.000 250 K CA -0.306 56.102 56.287 0.201 0.000 0.929 250 K CB 1.515 34.177 32.500 0.271 0.000 1.021 250 K HN 0.219 nan 8.250 nan 0.000 0.463 251 S N 0.971 116.813 115.700 0.237 0.000 2.608 251 S HA 0.064 4.534 4.470 -0.001 0.000 0.261 251 S C 1.318 176.119 174.600 0.334 0.000 1.314 251 S CA -0.569 57.808 58.200 0.295 0.000 0.992 251 S CB 0.477 63.796 63.200 0.199 0.000 0.935 251 S HN 0.459 nan 8.310 nan 0.000 0.564 252 L N 1.150 122.573 121.223 0.333 0.000 2.017 252 L HA -0.002 4.338 4.340 -0.001 0.000 0.208 252 L C 2.461 179.333 176.870 0.005 0.000 1.073 252 L CA 2.002 56.896 54.840 0.090 0.000 0.745 252 L CB -1.472 40.669 42.059 0.138 0.000 0.894 252 L HN 0.843 nan 8.230 nan 0.000 0.432 253 E N -0.368 119.843 120.200 0.019 0.000 2.085 253 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 253 E C 2.127 178.693 176.600 -0.056 0.000 0.994 253 E CA 1.497 57.824 56.400 -0.121 0.000 0.801 253 E CB -0.199 29.446 29.700 -0.092 0.000 0.743 253 E HN 0.543 nan 8.360 nan 0.000 0.453 254 E N 0.068 120.290 120.200 0.038 0.000 2.110 254 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 254 E C 2.035 178.698 176.600 0.104 0.000 0.988 254 E CA 0.885 57.331 56.400 0.076 0.000 0.804 254 E CB -0.109 29.664 29.700 0.120 0.000 0.745 254 E HN 0.288 nan 8.360 nan 0.000 0.458 255 I N 0.813 121.437 120.570 0.090 0.000 2.252 255 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 255 I C 2.306 178.394 176.117 -0.049 0.000 1.102 255 I CA 0.891 62.205 61.300 0.023 0.000 1.385 255 I CB -0.210 37.726 38.000 -0.108 0.000 1.064 255 I HN 0.119 nan 8.210 nan 0.000 0.414 256 I N 0.620 121.131 120.570 -0.098 0.000 2.264 256 I HA -0.285 3.885 4.170 -0.001 0.000 0.248 256 I C 2.368 178.543 176.117 0.097 0.000 1.111 256 I CA 1.493 62.734 61.300 -0.099 0.000 1.382 256 I CB -0.355 37.478 38.000 -0.278 0.000 1.060 256 I HN 0.198 nan 8.210 nan 0.000 0.418 257 R N 0.130 120.649 120.500 0.031 0.000 2.299 257 R HA 0.029 4.369 4.340 -0.001 0.000 0.197 257 R C 1.360 177.705 176.300 0.076 0.000 0.971 257 R CA 1.007 57.131 56.100 0.039 0.000 1.030 257 R CB 0.059 30.355 30.300 -0.006 0.000 0.932 257 R HN 0.394 nan 8.270 nan 0.000 0.477 258 S N -1.304 114.478 115.700 0.137 0.000 2.900 258 S HA 0.126 4.596 4.470 -0.001 0.000 0.253 258 S C 0.196 174.965 174.600 0.282 0.000 1.029 258 S CA -0.660 57.657 58.200 0.194 0.000 1.096 258 S CB 0.551 63.898 63.200 0.245 0.000 1.067 258 S HN 0.115 nan 8.310 nan 0.000 0.610 259 S N 0.927 116.740 115.700 0.189 0.000 2.709 259 S HA 0.853 5.322 4.470 -0.001 0.000 0.302 259 S C -0.777 173.889 174.600 0.112 0.000 1.127 259 S CA -0.682 57.601 58.200 0.139 0.000 0.905 259 S CB 1.989 65.074 63.200 -0.191 0.000 1.151 259 S HN 0.621 nan 8.310 nan 0.000 0.510 260 E N -0.602 119.653 120.200 0.092 0.000 2.442 260 E HA 0.657 5.006 4.350 -0.001 0.000 0.271 260 E C 0.519 177.171 176.600 0.086 0.000 1.002 260 E CA -1.008 55.404 56.400 0.020 0.000 0.864 260 E CB 0.353 30.034 29.700 -0.032 0.000 1.573 260 E HN 1.403 nan 8.360 nan 0.000 0.456 261 G N -0.179 108.655 108.800 0.057 0.000 2.594 261 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.297 261 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.297 261 G C 0.906 175.873 174.900 0.112 0.000 1.273 261 G CA 0.830 45.977 45.100 0.078 0.000 0.974 261 G HN 1.110 nan 8.290 nan 0.000 0.552 262 G N -1.070 107.779 108.800 0.082 0.000 2.442 262 G HA2 0.052 4.012 3.960 -0.001 0.000 0.219 262 G HA3 0.052 4.012 3.960 -0.001 0.000 0.219 262 G C 1.895 176.815 174.900 0.034 0.000 1.141 262 G CA 2.473 47.614 45.100 0.070 0.000 0.763 262 G HN 1.271 nan 8.290 nan 0.000 0.554 263 V N 0.329 120.247 119.914 0.007 0.000 2.295 263 V HA -0.150 3.969 4.120 -0.001 0.000 0.246 263 V C 2.308 178.326 176.094 -0.127 0.000 1.049 263 V CA 1.929 64.168 62.300 -0.103 0.000 1.024 263 V CB -0.648 31.034 31.823 -0.235 0.000 0.648 263 V HN 0.411 nan 8.190 nan 0.000 0.447 264 F N 1.694 121.545 119.950 -0.165 0.000 2.113 264 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 264 F C 2.354 178.078 175.800 -0.127 0.000 1.103 264 F CA 1.915 59.823 58.000 -0.154 0.000 1.248 264 F CB -0.381 38.551 39.000 -0.114 0.000 0.999 264 F HN 0.154 nan 8.300 nan 0.000 0.475 265 N N 0.961 119.662 118.700 0.001 0.000 2.104 265 N HA -0.218 4.522 4.740 -0.001 0.000 0.190 265 N C 1.398 176.757 175.510 -0.251 0.000 1.024 265 N CA 1.959 54.939 53.050 -0.117 0.000 0.853 265 N CB -0.840 37.663 38.487 0.028 0.000 1.008 265 N HN 0.461 nan 8.380 nan 0.000 0.424 266 N N 0.354 118.969 118.700 -0.142 0.000 2.250 266 N HA 0.047 4.787 4.740 -0.001 0.000 0.181 266 N C 1.732 177.150 175.510 -0.153 0.000 1.017 266 N CA 1.046 54.045 53.050 -0.085 0.000 0.866 266 N CB -0.107 38.389 38.487 0.014 0.000 0.985 266 N HN 0.205 nan 8.380 nan 0.000 0.429 267 A N 0.998 123.660 122.820 -0.264 0.000 1.877 267 A HA -0.005 4.315 4.320 -0.001 0.000 0.216 267 A C 2.280 179.683 177.584 -0.301 0.000 1.186 267 A CA 1.767 53.614 52.037 -0.316 0.000 0.620 267 A CB -1.043 17.733 19.000 -0.372 0.000 0.822 267 A HN 0.323 nan 8.150 nan 0.000 0.443 268 A N -1.358 121.151 122.820 -0.519 0.000 1.902 268 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 268 A C 2.010 179.485 177.584 -0.181 0.000 1.181 268 A CA 1.725 53.467 52.037 -0.492 0.000 0.623 268 A CB -0.970 17.480 19.000 -0.917 0.000 0.818 268 A HN 0.763 nan 8.150 nan 0.000 0.443 269 H N -1.286 117.610 119.070 -0.291 0.000 2.387 269 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 269 H C 2.104 177.415 175.328 -0.029 0.000 1.090 269 H CA 1.067 56.969 56.048 -0.244 0.000 1.332 269 H CB 0.206 29.539 29.762 -0.715 0.000 1.386 269 H HN 0.307 nan 8.280 nan 0.000 0.516 270 V N -0.172 119.813 119.914 0.117 0.000 2.307 270 V HA -0.271 3.848 4.120 -0.001 0.000 0.245 270 V C 2.050 178.291 176.094 0.246 0.000 1.045 270 V CA 1.894 64.336 62.300 0.235 0.000 1.024 270 V CB -0.571 31.336 31.823 0.141 0.000 0.651 270 V HN 0.553 nan 8.190 nan 0.000 0.449 271 W N 1.343 122.638 121.300 -0.008 0.000 2.354 271 W HA -0.172 4.488 4.660 -0.000 0.000 0.315 271 W C 2.423 178.950 176.519 0.013 0.000 1.206 271 W CA 1.935 59.289 57.345 0.014 0.000 1.290 271 W CB -0.325 29.085 29.460 -0.083 0.000 1.152 271 W HN 0.237 nan 8.180 nan 0.000 0.489 272 N N -0.571 118.235 118.700 0.177 0.000 2.094 272 N HA -0.232 4.508 4.740 -0.001 0.000 0.191 272 N C 1.316 176.590 175.510 -0.392 0.000 1.023 272 N CA 2.192 55.091 53.050 -0.252 0.000 0.857 272 N CB -1.045 36.819 38.487 -1.039 0.000 1.013 272 N HN 0.333 nan 8.380 nan 0.000 0.426 273 H N -0.615 118.271 119.070 -0.308 0.000 2.357 273 H HA 0.055 4.611 4.556 -0.001 0.000 0.301 273 H C 1.941 177.100 175.328 -0.282 0.000 1.082 273 H CA 1.674 57.465 56.048 -0.428 0.000 1.342 273 H CB -0.390 28.807 29.762 -0.942 0.000 1.389 273 H HN 0.143 nan 8.280 nan 0.000 0.511 274 T N 0.384 115.023 114.554 0.141 0.000 2.788 274 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 274 T C 1.721 176.439 174.700 0.030 0.000 1.044 274 T CA 1.303 63.581 62.100 0.297 0.000 1.139 274 T CB -0.430 68.558 68.868 0.201 0.000 0.867 274 T HN 0.261 nan 8.240 nan 0.000 0.454 275 F N 0.608 120.375 119.950 -0.305 0.000 2.146 275 F HA -0.080 4.446 4.527 -0.000 0.000 0.298 275 F C 2.146 177.919 175.800 -0.046 0.000 1.096 275 F CA 0.939 58.790 58.000 -0.248 0.000 1.275 275 F CB -0.372 38.330 39.000 -0.497 0.000 1.008 275 F HN 0.168 nan 8.300 nan 0.000 0.480 276 Y N -0.383 119.873 120.300 -0.073 0.000 2.128 276 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 276 Y C 1.944 177.740 175.900 -0.173 0.000 1.154 276 Y CA 1.879 59.894 58.100 -0.142 0.000 1.149 276 Y CB -1.126 37.181 38.460 -0.255 0.000 0.976 276 Y HN 0.176 nan 8.280 nan 0.000 0.505 277 W N 0.463 121.755 121.300 -0.014 0.000 2.374 277 W HA -0.174 4.486 4.660 -0.000 0.000 0.288 277 W C 1.990 178.365 176.519 -0.241 0.000 1.218 277 W CA 1.038 58.310 57.345 -0.123 0.000 1.245 277 W CB -0.483 28.950 29.460 -0.046 0.000 1.126 277 W HN 0.110 nan 8.180 nan 0.000 0.545 278 N N -1.061 117.464 118.700 -0.292 0.000 2.457 278 N HA -0.068 4.672 4.740 -0.001 0.000 0.180 278 N C 1.121 176.166 175.510 -0.776 0.000 1.050 278 N CA 0.816 53.399 53.050 -0.777 0.000 0.906 278 N CB -0.260 37.238 38.487 -1.649 0.000 0.968 278 N HN 0.024 nan 8.380 nan 0.000 0.445 279 C N 0.546 119.563 119.300 -0.472 0.000 2.522 279 C HA 0.205 4.665 4.460 -0.001 0.000 0.271 279 C C 0.611 175.434 174.990 -0.278 0.000 1.425 279 C CA -0.127 58.757 59.018 -0.223 0.000 1.751 279 C CB -1.462 26.220 27.740 -0.096 0.000 1.775 279 C HN 0.283 nan 8.230 nan 0.000 0.557 280 L N 0.239 121.315 121.223 -0.243 0.000 2.319 280 L HA 0.825 5.164 4.340 -0.001 0.000 0.267 280 L C -0.153 176.580 176.870 -0.229 0.000 1.011 280 L CA -0.231 54.447 54.840 -0.270 0.000 0.818 280 L CB 1.339 43.262 42.059 -0.226 0.000 1.316 280 L HN 0.044 nan 8.230 nan 0.000 0.432 281 A N 1.807 124.421 122.820 -0.343 0.000 2.590 281 A HA 0.750 5.070 4.320 -0.001 0.000 0.294 281 A C -3.013 174.395 177.584 -0.293 0.000 1.046 281 A CA -0.963 50.877 52.037 -0.330 0.000 0.684 281 A CB 1.441 20.357 19.000 -0.140 0.000 1.279 281 A HN 0.383 nan 8.150 nan 0.000 0.415 282 P HA 0.418 nan 4.420 nan 0.000 0.276 282 P C -0.275 176.978 177.300 -0.078 0.000 1.252 282 P CA -0.057 62.956 63.100 -0.145 0.000 0.802 282 P CB 0.145 31.773 31.700 -0.121 0.000 1.035 283 N N -1.644 117.035 118.700 -0.036 0.000 2.727 283 N HA -0.178 4.561 4.740 -0.001 0.000 0.249 283 N C 0.011 175.510 175.510 -0.019 0.000 1.048 283 N CA 0.352 53.393 53.050 -0.015 0.000 0.714 283 N CB -1.100 37.382 38.487 -0.009 0.000 0.959 283 N HN 0.489 nan 8.380 nan 0.000 0.544 284 A N -0.305 122.489 122.820 -0.044 0.000 3.891 284 A HA 0.967 5.286 4.320 -0.001 0.000 0.173 284 A C 1.107 178.671 177.584 -0.033 0.000 0.735 284 A CA 0.316 52.329 52.037 -0.040 0.000 0.892 284 A CB 0.115 19.049 19.000 -0.110 0.000 1.601 284 A HN 0.999 nan 8.150 nan 0.000 0.796 285 G N -1.748 107.000 108.800 -0.085 0.000 2.601 285 G HA2 0.435 4.394 3.960 -0.001 0.000 0.252 285 G HA3 0.435 4.394 3.960 -0.001 0.000 0.252 285 G C 1.519 176.559 174.900 0.232 0.000 1.294 285 G CA 0.826 45.913 45.100 -0.022 0.000 0.912 285 G HN 3.009 nan 8.290 nan 0.000 0.574 286 G N -1.071 107.849 108.800 0.200 0.000 2.698 286 G HA2 0.174 4.133 3.960 -0.001 0.000 0.233 286 G HA3 0.174 4.133 3.960 -0.001 0.000 0.233 286 G C -0.005 174.960 174.900 0.109 0.000 1.352 286 G CA 1.201 46.382 45.100 0.135 0.000 0.879 286 G HN 1.721 nan 8.290 nan 0.000 0.567 287 E N 1.259 121.316 120.200 -0.237 0.000 2.227 287 E HA 0.497 4.847 4.350 -0.001 0.000 0.282 287 E C -1.565 174.503 176.600 -0.887 0.000 1.015 287 E CA -1.627 54.283 56.400 -0.816 0.000 0.823 287 E CB 1.025 30.330 29.700 -0.658 0.000 1.081 287 E HN 0.420 nan 8.360 nan 0.000 0.396 288 P HA 0.084 nan 4.420 nan 0.000 0.274 288 P C -0.625 176.277 177.300 -0.662 0.000 1.246 288 P CA -0.231 62.132 63.100 -1.227 0.000 0.795 288 P CB 1.278 31.927 31.700 -1.752 0.000 1.006 289 T N -3.800 110.501 114.554 -0.422 0.000 2.693 289 T HA 0.660 5.010 4.350 -0.001 0.000 0.278 289 T C 0.553 175.141 174.700 -0.187 0.000 0.994 289 T CA 0.009 61.954 62.100 -0.258 0.000 1.033 289 T CB 0.864 69.626 68.868 -0.177 0.000 1.342 289 T HN 0.765 nan 8.240 nan 0.000 0.538 290 G N 0.800 109.526 108.800 -0.122 0.000 2.575 290 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.267 290 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.267 290 G C 0.605 175.460 174.900 -0.076 0.000 1.264 290 G CA 0.616 45.667 45.100 -0.081 0.000 0.935 290 G HN 0.965 nan 8.290 nan 0.000 0.568 291 K N -0.535 119.836 120.400 -0.048 0.000 2.103 291 K HA -0.007 4.312 4.320 -0.001 0.000 0.207 291 K C 2.683 179.257 176.600 -0.043 0.000 1.048 291 K CA 1.650 57.917 56.287 -0.033 0.000 0.930 291 K CB -0.372 32.121 32.500 -0.011 0.000 0.716 291 K HN 0.309 nan 8.250 nan 0.000 0.444 292 V N 1.347 121.225 119.914 -0.060 0.000 2.295 292 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 292 V C 2.375 178.383 176.094 -0.143 0.000 1.049 292 V CA 2.064 64.318 62.300 -0.077 0.000 1.024 292 V CB -0.730 31.046 31.823 -0.079 0.000 0.648 292 V HN 0.384 nan 8.190 nan 0.000 0.447 293 A N -0.290 122.405 122.820 -0.208 0.000 1.883 293 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 293 A C 2.165 179.693 177.584 -0.094 0.000 1.186 293 A CA 2.094 54.006 52.037 -0.209 0.000 0.624 293 A CB -0.512 18.345 19.000 -0.238 0.000 0.822 293 A HN 0.656 nan 8.150 nan 0.000 0.444 294 E N -0.309 119.849 120.200 -0.070 0.000 2.051 294 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 294 E C 2.373 178.967 176.600 -0.011 0.000 0.991 294 E CA 0.970 57.350 56.400 -0.033 0.000 0.799 294 E CB -0.336 29.346 29.700 -0.029 0.000 0.748 294 E HN 0.621 nan 8.360 nan 0.000 0.449 295 A N 1.457 124.270 122.820 -0.010 0.000 1.902 295 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 295 A C 2.209 179.820 177.584 0.045 0.000 1.181 295 A CA 1.140 53.184 52.037 0.011 0.000 0.623 295 A CB -0.624 18.387 19.000 0.019 0.000 0.818 295 A HN 0.136 nan 8.150 nan 0.000 0.443 296 I N -0.399 120.200 120.570 0.049 0.000 2.226 296 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 296 I C 2.958 179.213 176.117 0.230 0.000 1.100 296 I CA 1.051 62.444 61.300 0.155 0.000 1.374 296 I CB -0.333 37.654 38.000 -0.022 0.000 1.057 296 I HN 0.374 nan 8.210 nan 0.000 0.413 297 A N 0.661 123.552 122.820 0.118 0.000 1.933 297 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 297 A C 2.516 180.145 177.584 0.075 0.000 1.175 297 A CA 1.708 53.811 52.037 0.109 0.000 0.628 297 A CB -0.681 18.352 19.000 0.055 0.000 0.814 297 A HN 0.435 nan 8.150 nan 0.000 0.444 298 A N -0.924 121.918 122.820 0.036 0.000 1.930 298 A HA -0.009 4.311 4.320 -0.001 0.000 0.217 298 A C 2.368 179.923 177.584 -0.049 0.000 1.175 298 A CA 2.018 54.054 52.037 -0.003 0.000 0.627 298 A CB -0.513 18.480 19.000 -0.012 0.000 0.815 298 A HN 0.434 nan 8.150 nan 0.000 0.443 299 S N -1.782 113.856 115.700 -0.104 0.000 2.456 299 S HA 0.186 4.656 4.470 -0.001 0.000 0.224 299 S C 0.929 175.223 174.600 -0.511 0.000 1.035 299 S CA 0.554 58.544 58.200 -0.351 0.000 0.940 299 S CB -0.187 62.683 63.200 -0.550 0.000 0.799 299 S HN 0.550 nan 8.310 nan 0.000 0.508 300 F N 0.425 120.427 119.950 0.087 0.000 2.682 300 F HA 0.407 4.934 4.527 -0.001 0.000 0.308 300 F C 1.846 177.696 175.800 0.083 0.000 1.093 300 F CA 0.243 58.313 58.000 0.116 0.000 1.244 300 F CB 0.336 39.456 39.000 0.201 0.000 1.052 300 F HN 0.288 nan 8.300 nan 0.000 0.573 301 G N 0.503 109.412 108.800 0.182 0.000 2.729 301 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.216 301 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.216 301 G C 0.341 175.317 174.900 0.128 0.000 1.252 301 G CA 0.177 45.351 45.100 0.123 0.000 0.751 301 G HN 0.746 nan 8.290 nan 0.000 0.527 302 S N -1.166 114.636 115.700 0.171 0.000 2.625 302 S HA 0.661 5.131 4.470 -0.001 0.000 0.271 302 S C 0.301 175.019 174.600 0.197 0.000 1.161 302 S CA 0.377 58.667 58.200 0.150 0.000 0.820 302 S CB 1.389 64.648 63.200 0.098 0.000 1.137 302 S HN 1.298 nan 8.310 nan 0.000 0.470 303 F N 1.874 121.846 119.950 0.037 0.000 2.186 303 F HA 0.166 4.692 4.527 -0.000 0.000 0.299 303 F C 2.429 178.246 175.800 0.028 0.000 1.090 303 F CA 1.830 59.853 58.000 0.038 0.000 1.307 303 F CB -0.864 38.092 39.000 -0.072 0.000 1.019 303 F HN 0.835 nan 8.300 nan 0.000 0.489 304 A N 0.247 123.026 122.820 -0.067 0.000 1.883 304 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 304 A C 1.992 179.440 177.584 -0.226 0.000 1.186 304 A CA 2.170 54.091 52.037 -0.193 0.000 0.624 304 A CB -1.081 17.886 19.000 -0.054 0.000 0.822 304 A HN 0.437 nan 8.150 nan 0.000 0.444 305 D N -1.103 119.246 120.400 -0.084 0.000 2.097 305 D HA -0.125 4.514 4.640 -0.001 0.000 0.195 305 D C 1.629 177.867 176.300 -0.105 0.000 0.989 305 D CA 1.422 55.402 54.000 -0.035 0.000 0.827 305 D CB -0.566 40.287 40.800 0.089 0.000 0.966 305 D HN 0.478 nan 8.370 nan 0.000 0.456 306 F N 2.062 121.847 119.950 -0.276 0.000 2.069 306 F HA -0.213 4.314 4.527 -0.001 0.000 0.298 306 F C 2.133 177.662 175.800 -0.452 0.000 1.113 306 F CA 1.720 59.385 58.000 -0.560 0.000 1.214 306 F CB -0.257 38.347 39.000 -0.659 0.000 0.978 306 F HN -0.193 nan 8.300 nan 0.000 0.474 307 K N 0.380 120.152 120.400 -1.047 0.000 2.009 307 K HA -0.204 4.115 4.320 -0.001 0.000 0.210 307 K C 2.284 178.543 176.600 -0.568 0.000 1.049 307 K CA 1.544 57.123 56.287 -1.181 0.000 0.929 307 K CB -0.637 31.020 32.500 -1.405 0.000 0.714 307 K HN 0.376 nan 8.250 nan 0.000 0.440 308 A N 1.050 123.630 122.820 -0.400 0.000 1.883 308 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 308 A C 2.070 179.579 177.584 -0.125 0.000 1.186 308 A CA 1.824 53.744 52.037 -0.194 0.000 0.624 308 A CB -0.686 18.229 19.000 -0.141 0.000 0.822 308 A HN 0.525 nan 8.150 nan 0.000 0.444 309 Q N -1.940 117.770 119.800 -0.151 0.000 2.096 309 Q HA -0.170 4.170 4.340 -0.001 0.000 0.204 309 Q C 1.932 177.888 176.000 -0.072 0.000 0.982 309 Q CA 1.698 57.455 55.803 -0.077 0.000 0.850 309 Q CB -0.311 28.415 28.738 -0.020 0.000 0.901 309 Q HN 0.746 nan 8.270 nan 0.000 0.422 310 F N 1.062 120.813 119.950 -0.332 0.000 2.102 310 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 310 F C 2.234 177.995 175.800 -0.065 0.000 1.105 310 F CA 1.706 59.576 58.000 -0.217 0.000 1.239 310 F CB -0.282 38.494 39.000 -0.373 0.000 0.991 310 F HN -0.048 nan 8.300 nan 0.000 0.474 311 T N -0.471 114.241 114.554 0.264 0.000 2.684 311 T HA -0.272 4.078 4.350 -0.001 0.000 0.267 311 T C 1.468 176.160 174.700 -0.013 0.000 1.036 311 T CA 1.844 64.057 62.100 0.189 0.000 1.148 311 T CB -0.611 68.415 68.868 0.263 0.000 0.863 311 T HN 0.420 nan 8.240 nan 0.000 0.436 312 D N 1.032 121.417 120.400 -0.026 0.000 2.104 312 D HA -0.086 4.554 4.640 -0.001 0.000 0.194 312 D C 2.221 178.476 176.300 -0.075 0.000 0.994 312 D CA 1.277 55.252 54.000 -0.043 0.000 0.830 312 D CB -0.272 40.510 40.800 -0.029 0.000 0.959 312 D HN 0.355 nan 8.370 nan 0.000 0.452 313 A N 0.312 123.063 122.820 -0.116 0.000 1.902 313 A HA 0.058 4.378 4.320 -0.001 0.000 0.217 313 A C 2.357 179.826 177.584 -0.191 0.000 1.181 313 A CA 2.007 53.963 52.037 -0.136 0.000 0.623 313 A CB -1.037 17.869 19.000 -0.157 0.000 0.818 313 A HN 0.349 nan 8.150 nan 0.000 0.443 314 A N -0.054 122.583 122.820 -0.306 0.000 1.898 314 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 314 A C 2.087 179.558 177.584 -0.189 0.000 1.181 314 A CA 1.499 53.343 52.037 -0.322 0.000 0.620 314 A CB -0.563 18.168 19.000 -0.447 0.000 0.819 314 A HN 0.494 nan 8.150 nan 0.000 0.442 315 I N -0.820 119.666 120.570 -0.140 0.000 2.439 315 I HA -0.191 3.979 4.170 -0.001 0.000 0.251 315 I C 2.103 178.193 176.117 -0.045 0.000 1.139 315 I CA 1.221 62.467 61.300 -0.090 0.000 1.438 315 I CB -0.182 37.780 38.000 -0.062 0.000 1.085 315 I HN 0.260 nan 8.210 nan 0.000 0.427 316 K N 0.294 120.671 120.400 -0.039 0.000 2.418 316 K HA -0.014 4.306 4.320 -0.001 0.000 0.195 316 K C 0.673 177.294 176.600 0.034 0.000 1.035 316 K CA -0.038 56.252 56.287 0.005 0.000 1.003 316 K CB -0.169 32.328 32.500 -0.006 0.000 0.793 316 K HN 0.119 nan 8.250 nan 0.000 0.494 317 N N 1.740 120.434 118.700 -0.010 0.000 2.412 317 N HA -0.095 4.645 4.740 -0.001 0.000 0.279 317 N C -1.077 174.454 175.510 0.036 0.000 1.287 317 N CA 0.215 53.266 53.050 0.003 0.000 0.948 317 N CB -0.176 38.274 38.487 -0.061 0.000 1.255 317 N HN -0.055 nan 8.380 nan 0.000 0.485 318 F N 3.682 123.588 119.950 -0.073 0.000 2.504 318 F HA 0.382 4.909 4.527 -0.000 0.000 0.369 318 F C 1.368 177.098 175.800 -0.117 0.000 1.082 318 F CA 1.168 59.120 58.000 -0.080 0.000 1.216 318 F CB -0.024 38.938 39.000 -0.062 0.000 1.108 318 F HN 0.709 nan 8.300 nan 0.000 0.554 319 G N 3.542 111.894 108.800 -0.746 0.000 2.512 319 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.240 319 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.240 319 G C -0.666 173.922 174.900 -0.521 0.000 1.246 319 G CA -0.372 44.336 45.100 -0.652 0.000 0.919 319 G HN 0.834 nan 8.290 nan 0.000 0.577 320 S N 0.566 115.875 115.700 -0.652 0.000 2.585 320 S HA 0.799 5.268 4.470 -0.001 0.000 0.277 320 S C 0.694 174.879 174.600 -0.691 0.000 1.241 320 S CA 0.827 58.411 58.200 -1.026 0.000 1.041 320 S CB 1.182 63.182 63.200 -2.000 0.000 0.987 320 S HN 2.227 nan 8.310 nan 0.000 0.512 321 G N 0.745 109.229 108.800 -0.527 0.000 2.323 321 G HA2 0.455 4.414 3.960 -0.001 0.000 0.291 321 G HA3 0.455 4.414 3.960 -0.001 0.000 0.291 321 G C -2.642 172.150 174.900 -0.180 0.000 1.278 321 G CA -0.900 44.172 45.100 -0.046 0.000 0.860 321 G HN 0.555 nan 8.290 nan 0.000 0.504 322 W N -0.600 120.734 121.300 0.056 0.000 3.032 322 W HA 0.695 5.354 4.660 -0.001 0.000 0.335 322 W C -0.340 176.041 176.519 -0.231 0.000 1.154 322 W CA -0.633 56.604 57.345 -0.180 0.000 1.204 322 W CB 2.412 31.718 29.460 -0.258 0.000 1.416 322 W HN 0.492 nan 8.180 nan 0.000 0.521 323 T N 1.762 116.157 114.554 -0.264 0.000 2.824 323 T HA 0.522 4.872 4.350 -0.001 0.000 0.282 323 T C -1.366 173.174 174.700 -0.266 0.000 0.993 323 T CA -0.406 61.538 62.100 -0.259 0.000 0.967 323 T CB 0.690 69.234 68.868 -0.539 0.000 0.960 323 T HN 0.255 nan 8.240 nan 0.000 0.441 324 W N 2.300 123.681 121.300 0.134 0.000 2.882 324 W HA 0.734 5.394 4.660 -0.001 0.000 0.345 324 W C -0.926 175.916 176.519 0.538 0.000 1.125 324 W CA -1.146 56.434 57.345 0.391 0.000 1.167 324 W CB 0.845 30.474 29.460 0.282 0.000 1.431 324 W HN 0.391 nan 8.180 nan 0.000 0.543 325 L N 3.877 125.653 121.223 0.922 0.000 2.305 325 L HA 0.812 5.152 4.340 -0.001 0.000 0.284 325 L C -0.580 176.638 176.870 0.581 0.000 1.013 325 L CA -0.949 54.356 54.840 0.776 0.000 0.819 325 L CB 0.577 43.071 42.059 0.725 0.000 1.227 325 L HN 0.375 nan 8.230 nan 0.000 0.417 326 V N 2.071 122.255 119.914 0.450 0.000 3.074 326 V HA 0.675 4.795 4.120 -0.001 0.000 0.314 326 V C -0.800 175.430 176.094 0.227 0.000 1.117 326 V CA -1.004 61.471 62.300 0.291 0.000 1.014 326 V CB 1.843 33.768 31.823 0.169 0.000 1.057 326 V HN 0.855 nan 8.190 nan 0.000 0.438 327 K N 2.523 123.013 120.400 0.150 0.000 2.367 327 K HA 0.432 4.752 4.320 -0.001 0.000 0.263 327 K C -0.492 176.145 176.600 0.061 0.000 1.000 327 K CA -0.568 55.782 56.287 0.105 0.000 0.891 327 K CB 0.781 33.337 32.500 0.093 0.000 1.117 327 K HN 0.891 nan 8.250 nan 0.000 0.443 328 N N 1.118 119.847 118.700 0.048 0.000 2.399 328 N HA -0.070 4.670 4.740 -0.001 0.000 0.250 328 N C 1.136 176.653 175.510 0.011 0.000 1.272 328 N CA 0.217 53.280 53.050 0.022 0.000 0.928 328 N CB 1.147 39.645 38.487 0.018 0.000 1.158 328 N HN 0.711 nan 8.380 nan 0.000 0.463 329 S N -0.384 115.316 115.700 0.000 0.000 2.440 329 S HA -0.201 4.269 4.470 -0.001 0.000 0.238 329 S C 0.860 175.460 174.600 0.000 0.000 1.010 329 S CA 1.305 59.503 58.200 -0.002 0.000 0.972 329 S CB -0.281 62.914 63.200 -0.009 0.000 0.774 329 S HN 0.719 nan 8.310 nan 0.000 0.501 330 D N 0.362 120.762 120.400 -0.001 0.000 2.328 330 D HA 0.267 4.907 4.640 -0.001 0.000 0.226 330 D C 1.413 177.712 176.300 -0.002 0.000 1.066 330 D CA 0.546 54.544 54.000 -0.003 0.000 0.861 330 D CB -0.623 40.173 40.800 -0.006 0.000 0.912 330 D HN 0.547 nan 8.370 nan 0.000 0.521 331 G N -0.138 108.664 108.800 0.004 0.000 2.225 331 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.254 331 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.254 331 G C 0.306 175.208 174.900 0.003 0.000 0.988 331 G CA 0.206 45.310 45.100 0.007 0.000 0.625 331 G HN 0.375 nan 8.290 nan 0.000 0.527 332 K N 0.514 120.909 120.400 -0.008 0.000 2.126 332 K HA 0.644 4.964 4.320 -0.001 0.000 0.257 332 K C 0.838 177.431 176.600 -0.011 0.000 1.007 332 K CA -0.414 55.854 56.287 -0.031 0.000 0.928 332 K CB 1.094 33.562 32.500 -0.053 0.000 1.013 332 K HN 0.338 nan 8.250 nan 0.000 0.473 333 L N 0.778 121.974 121.223 -0.044 0.000 2.375 333 L HA 0.660 5.000 4.340 -0.001 0.000 0.268 333 L C 0.138 177.033 176.870 0.043 0.000 1.058 333 L CA -0.807 54.069 54.840 0.060 0.000 0.803 333 L CB 1.525 43.684 42.059 0.166 0.000 1.212 333 L HN 0.707 nan 8.230 nan 0.000 0.451 334 A N 2.288 125.294 122.820 0.311 0.000 2.612 334 A HA 0.739 5.058 4.320 -0.001 0.000 0.293 334 A C -1.304 176.618 177.584 0.563 0.000 1.075 334 A CA -0.503 51.768 52.037 0.389 0.000 0.680 334 A CB 1.387 20.505 19.000 0.197 0.000 1.279 334 A HN 0.570 nan 8.150 nan 0.000 0.411 335 I N 1.523 122.419 120.570 0.543 0.000 2.354 335 I HA 0.558 4.728 4.170 -0.001 0.000 0.292 335 I C -0.403 175.892 176.117 0.297 0.000 0.989 335 I CA -0.841 60.735 61.300 0.460 0.000 1.188 335 I CB 1.714 39.950 38.000 0.393 0.000 1.342 335 I HN 0.622 nan 8.210 nan 0.000 0.457 336 V N 1.809 121.902 119.914 0.298 0.000 3.007 336 V HA 0.703 4.823 4.120 -0.001 0.000 0.311 336 V C -0.447 175.827 176.094 0.300 0.000 1.120 336 V CA -0.431 62.006 62.300 0.228 0.000 0.980 336 V CB 1.951 33.873 31.823 0.166 0.000 1.033 336 V HN 0.625 nan 8.190 nan 0.000 0.429 337 S N 1.406 117.244 115.700 0.230 0.000 2.536 337 S HA 0.895 5.365 4.470 -0.001 0.000 0.298 337 S C -0.131 174.639 174.600 0.283 0.000 1.083 337 S CA -0.298 58.061 58.200 0.266 0.000 0.995 337 S CB 1.988 65.254 63.200 0.110 0.000 1.058 337 S HN 1.305 nan 8.310 nan 0.000 0.488 338 T N -1.113 113.683 114.554 0.403 0.000 2.924 338 T HA 0.722 5.072 4.350 -0.001 0.000 0.291 338 T C -0.310 174.577 174.700 0.312 0.000 1.045 338 T CA -0.805 61.502 62.100 0.346 0.000 1.015 338 T CB 1.691 70.823 68.868 0.440 0.000 1.103 338 T HN 0.384 nan 8.240 nan 0.000 0.496 339 S N 0.981 116.815 115.700 0.224 0.000 2.525 339 S HA 0.483 4.953 4.470 -0.001 0.000 0.290 339 S C 0.771 175.500 174.600 0.215 0.000 1.152 339 S CA -0.122 58.167 58.200 0.149 0.000 1.072 339 S CB -0.487 62.755 63.200 0.071 0.000 1.027 339 S HN 1.050 nan 8.310 nan 0.000 0.500 340 N N 1.688 120.468 118.700 0.134 0.000 1.629 340 N HA -0.334 4.405 4.740 -0.001 0.000 0.153 340 N C 0.711 176.662 175.510 0.735 0.000 0.652 340 N CA 1.420 54.642 53.050 0.286 0.000 1.156 340 N CB -1.450 37.130 38.487 0.155 0.000 1.324 340 N HN 0.781 nan 8.380 nan 0.000 0.449 341 A N 1.073 124.129 122.820 0.393 0.000 2.345 341 A HA 0.453 4.773 4.320 -0.001 0.000 0.225 341 A C 0.923 178.608 177.584 0.169 0.000 1.243 341 A CA 0.631 52.750 52.037 0.137 0.000 0.875 341 A CB -0.355 18.468 19.000 -0.294 0.000 0.929 341 A HN 0.664 nan 8.150 nan 0.000 0.502 342 G N -0.526 108.459 108.800 0.309 0.000 2.474 342 G HA2 0.383 4.342 3.960 -0.001 0.000 0.233 342 G HA3 0.383 4.342 3.960 -0.001 0.000 0.233 342 G C -0.047 174.934 174.900 0.136 0.000 1.278 342 G CA 1.006 46.263 45.100 0.261 0.000 0.861 342 G HN 0.427 nan 8.290 nan 0.000 0.567 343 T N 1.543 116.085 114.554 -0.019 0.000 2.956 343 T HA 0.521 4.871 4.350 -0.001 0.000 0.312 343 T C -2.091 172.303 174.700 -0.509 0.000 1.151 343 T CA -1.151 60.737 62.100 -0.353 0.000 1.024 343 T CB 2.091 70.717 68.868 -0.403 0.000 1.140 343 T HN 0.149 nan 8.240 nan 0.000 0.473 344 P HA 0.097 nan 4.420 nan 0.000 0.228 344 P C 1.552 178.562 177.300 -0.483 0.000 1.151 344 P CA 0.566 63.284 63.100 -0.636 0.000 0.770 344 P CB 0.062 31.292 31.700 -0.784 0.000 0.786 345 L N -0.948 119.928 121.223 -0.579 0.000 2.265 345 L HA -0.106 4.234 4.340 -0.001 0.000 0.215 345 L C 1.844 178.536 176.870 -0.297 0.000 1.117 345 L CA 1.877 56.416 54.840 -0.501 0.000 0.782 345 L CB -1.349 40.272 42.059 -0.730 0.000 0.914 345 L HN 0.177 nan 8.230 nan 0.000 0.441 346 T N -4.497 109.925 114.554 -0.220 0.000 3.169 346 T HA 0.034 4.384 4.350 -0.001 0.000 0.250 346 T C 0.807 175.432 174.700 -0.125 0.000 1.111 346 T CA 0.322 62.348 62.100 -0.123 0.000 1.010 346 T CB -0.439 68.392 68.868 -0.063 0.000 0.984 346 T HN 0.402 nan 8.240 nan 0.000 0.537 347 T N -2.048 112.413 114.554 -0.154 0.000 2.718 347 T HA 0.441 4.790 4.350 -0.001 0.000 0.267 347 T C -0.206 174.425 174.700 -0.115 0.000 0.957 347 T CA -0.708 61.320 62.100 -0.121 0.000 1.025 347 T CB 1.438 70.233 68.868 -0.122 0.000 1.355 347 T HN -0.130 nan 8.240 nan 0.000 0.572 348 D N 0.389 120.737 120.400 -0.086 0.000 2.349 348 D HA 0.338 4.977 4.640 -0.001 0.000 0.214 348 D C 0.737 176.997 176.300 -0.067 0.000 1.063 348 D CA 0.035 53.994 54.000 -0.069 0.000 0.847 348 D CB 0.219 40.992 40.800 -0.045 0.000 0.933 348 D HN 0.758 nan 8.370 nan 0.000 0.513 349 A N 0.543 123.313 122.820 -0.084 0.000 2.354 349 A HA 0.410 4.730 4.320 -0.001 0.000 0.269 349 A C 0.374 177.905 177.584 -0.089 0.000 1.109 349 A CA -0.090 51.908 52.037 -0.065 0.000 0.800 349 A CB 0.527 19.492 19.000 -0.059 0.000 1.045 349 A HN -0.074 nan 8.150 nan 0.000 0.489 350 T N 4.937 119.475 114.554 -0.027 0.000 2.733 350 T HA 0.448 4.797 4.350 -0.001 0.000 0.294 350 T C -2.602 172.127 174.700 0.049 0.000 0.956 350 T CA -0.737 61.361 62.100 -0.004 0.000 0.987 350 T CB 0.806 69.700 68.868 0.043 0.000 0.920 350 T HN 0.403 nan 8.240 nan 0.000 0.470 351 P HA 0.230 nan 4.420 nan 0.000 0.271 351 P C 0.156 177.698 177.300 0.404 0.000 1.220 351 P CA -0.080 63.095 63.100 0.125 0.000 0.768 351 P CB 0.679 32.265 31.700 -0.191 0.000 0.848 352 L N 2.094 123.647 121.223 0.550 0.000 2.653 352 L HA 0.372 4.711 4.340 -0.001 0.000 0.230 352 L C 0.318 177.545 176.870 0.594 0.000 1.055 352 L CA 0.198 55.337 54.840 0.499 0.000 0.880 352 L CB 0.188 42.450 42.059 0.338 0.000 1.195 352 L HN 0.273 nan 8.230 nan 0.000 0.492 353 L N -1.080 120.590 121.223 0.745 0.000 2.556 353 L HA 0.658 4.998 4.340 -0.001 0.000 0.257 353 L C -1.034 176.300 176.870 0.773 0.000 0.955 353 L CA 0.122 55.345 54.840 0.639 0.000 0.850 353 L CB 2.419 44.711 42.059 0.388 0.000 1.398 353 L HN -0.154 nan 8.230 nan 0.000 0.412 354 T N 2.205 117.126 114.554 0.612 0.000 2.868 354 T HA 0.721 5.071 4.350 -0.001 0.000 0.306 354 T C -2.136 172.707 174.700 0.237 0.000 1.224 354 T CA -0.290 61.972 62.100 0.270 0.000 1.012 354 T CB 1.611 70.305 68.868 -0.289 0.000 1.221 354 T HN 0.775 nan 8.240 nan 0.000 0.499 355 V N 3.055 122.932 119.914 -0.062 0.000 2.577 355 V HA 0.554 4.673 4.120 -0.001 0.000 0.303 355 V C -1.172 174.714 176.094 -0.346 0.000 1.042 355 V CA -0.758 61.367 62.300 -0.291 0.000 0.872 355 V CB 1.840 33.089 31.823 -0.958 0.000 0.998 355 V HN 0.987 nan 8.190 nan 0.000 0.423 356 D N 4.477 124.533 120.400 -0.574 0.000 2.317 356 D HA 0.233 4.872 4.640 -0.001 0.000 0.252 356 D C 0.644 176.606 176.300 -0.563 0.000 1.174 356 D CA 0.207 53.471 54.000 -1.226 0.000 0.866 356 D CB 1.774 41.489 40.800 -1.808 0.000 1.127 356 D HN 0.546 nan 8.370 nan 0.000 0.467 357 V N 1.449 121.063 119.914 -0.501 0.000 3.214 357 V HA 0.382 4.502 4.120 -0.001 0.000 0.330 357 V C 0.226 176.216 176.094 -0.172 0.000 1.403 357 V CA -1.000 61.202 62.300 -0.163 0.000 1.143 357 V CB -1.147 30.590 31.823 -0.143 0.000 1.098 357 V HN 0.277 nan 8.190 nan 0.000 0.463 358 W N 1.724 122.606 121.300 -0.696 0.000 2.181 358 W HA 0.330 4.990 4.660 -0.000 0.000 0.335 358 W C 1.559 177.578 176.519 -0.833 0.000 1.310 358 W CA 0.066 56.957 57.345 -0.756 0.000 1.226 358 W CB 0.439 29.227 29.460 -1.120 0.000 1.155 358 W HN 0.261 nan 8.180 nan 0.000 0.565 359 E N 0.689 120.555 120.200 -0.555 0.000 2.209 359 E HA -0.290 4.059 4.350 -0.001 0.000 0.196 359 E C 1.919 178.040 176.600 -0.798 0.000 0.993 359 E CA 1.566 57.440 56.400 -0.878 0.000 0.819 359 E CB -0.242 29.102 29.700 -0.593 0.000 0.745 359 E HN 0.658 nan 8.360 nan 0.000 0.477 360 H N -0.717 118.075 119.070 -0.463 0.000 2.521 360 H HA 0.129 4.685 4.556 -0.001 0.000 0.286 360 H C 1.866 176.846 175.328 -0.581 0.000 1.034 360 H CA 0.736 56.505 56.048 -0.466 0.000 1.278 360 H CB 0.001 29.419 29.762 -0.573 0.000 1.386 360 H HN 0.119 nan 8.280 nan 0.000 0.567 361 A N 1.158 123.622 122.820 -0.593 0.000 2.066 361 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 361 A C 1.562 179.020 177.584 -0.209 0.000 1.157 361 A CA 1.123 52.933 52.037 -0.379 0.000 0.670 361 A CB -0.634 18.156 19.000 -0.350 0.000 0.804 361 A HN 0.781 nan 8.150 nan 0.000 0.453 362 Y N -7.471 112.603 120.300 -0.376 0.000 2.590 362 Y HA 0.395 4.945 4.550 -0.001 0.000 0.263 362 Y C 1.468 177.374 175.900 0.009 0.000 1.069 362 Y CA -0.644 57.293 58.100 -0.272 0.000 1.242 362 Y CB -0.208 37.744 38.460 -0.846 0.000 1.357 362 Y HN 0.010 nan 8.280 nan 0.000 0.556 363 Y N 1.677 121.763 120.300 -0.358 0.000 2.274 363 Y HA -0.149 4.400 4.550 -0.001 0.000 0.290 363 Y C 2.044 177.908 175.900 -0.059 0.000 1.145 363 Y CA 1.903 59.897 58.100 -0.177 0.000 1.203 363 Y CB -0.121 38.174 38.460 -0.274 0.000 0.984 363 Y HN 0.234 nan 8.280 nan 0.000 0.533 364 I N -0.490 120.102 120.570 0.037 0.000 2.315 364 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 364 I C 1.418 177.485 176.117 -0.083 0.000 1.117 364 I CA 1.563 62.854 61.300 -0.014 0.000 1.404 364 I CB -0.223 37.785 38.000 0.013 0.000 1.071 364 I HN 0.153 nan 8.210 nan 0.000 0.419 365 D N -0.856 119.494 120.400 -0.084 0.000 2.355 365 D HA -0.020 4.619 4.640 -0.001 0.000 0.206 365 D C 1.080 176.945 176.300 -0.725 0.000 1.010 365 D CA 1.099 54.884 54.000 -0.359 0.000 0.875 365 D CB 0.343 40.951 40.800 -0.319 0.000 0.966 365 D HN 0.385 nan 8.370 nan 0.000 0.512 366 Y N -0.254 120.034 120.300 -0.019 0.000 2.610 366 Y HA 0.224 4.773 4.550 -0.001 0.000 0.254 366 Y C 1.022 176.830 175.900 -0.153 0.000 1.110 366 Y CA -0.542 57.543 58.100 -0.025 0.000 1.238 366 Y CB 0.737 39.245 38.460 0.080 0.000 1.322 366 Y HN -0.331 nan 8.280 nan 0.000 0.547 367 R N 0.538 120.839 120.500 -0.331 0.000 3.910 367 R HA -0.349 3.991 4.340 -0.001 0.000 0.415 367 R C 1.032 176.950 176.300 -0.635 0.000 0.241 367 R CA 1.771 57.264 56.100 -1.012 0.000 1.327 367 R CB -1.607 28.370 30.300 -0.538 0.000 1.012 367 R HN 0.658 nan 8.270 nan 0.000 0.557 368 N N 0.873 119.416 118.700 -0.262 0.000 2.515 368 N HA 0.139 4.879 4.740 -0.001 0.000 0.185 368 N C 0.635 176.224 175.510 0.131 0.000 1.109 368 N CA 0.851 53.985 53.050 0.140 0.000 0.903 368 N CB 0.132 38.704 38.487 0.142 0.000 0.969 368 N HN 0.601 nan 8.380 nan 0.000 0.450 369 A N 1.169 124.040 122.820 0.085 0.000 3.048 369 A HA 0.121 4.441 4.320 -0.001 0.000 0.264 369 A C 1.558 179.102 177.584 -0.066 0.000 1.796 369 A CA -0.505 51.567 52.037 0.058 0.000 1.445 369 A CB -0.718 18.354 19.000 0.121 0.000 1.074 369 A HN 0.406 nan 8.150 nan 0.000 0.621 370 R N 0.907 121.279 120.500 -0.212 0.000 2.105 370 R HA -0.132 4.208 4.340 -0.001 0.000 0.239 370 R C -1.072 175.069 176.300 -0.265 0.000 1.135 370 R CA 1.999 57.784 56.100 -0.525 0.000 0.967 370 R CB -0.722 29.310 30.300 -0.446 0.000 0.861 370 R HN 0.446 nan 8.270 nan 0.000 0.442 371 P HA -0.054 nan 4.420 nan 0.000 0.217 371 P C 0.981 178.251 177.300 -0.049 0.000 1.150 371 P CA 1.704 64.763 63.100 -0.068 0.000 0.832 371 P CB -0.230 31.460 31.700 -0.018 0.000 0.787 372 G N -1.046 107.740 108.800 -0.023 0.000 2.402 372 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.216 372 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.216 372 G C 1.562 176.337 174.900 -0.207 0.000 1.162 372 G CA 0.522 45.658 45.100 0.060 0.000 0.777 372 G HN 0.209 nan 8.290 nan 0.000 0.539 373 Y N 1.000 120.841 120.300 -0.765 0.000 2.128 373 Y HA -0.080 4.469 4.550 -0.001 0.000 0.284 373 Y C 2.469 178.142 175.900 -0.378 0.000 1.154 373 Y CA 0.970 58.463 58.100 -1.011 0.000 1.149 373 Y CB -0.392 37.558 38.460 -0.850 0.000 0.976 373 Y HN 0.053 nan 8.280 nan 0.000 0.505 374 L N 0.927 121.871 121.223 -0.466 0.000 2.042 374 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 374 L C 2.502 179.298 176.870 -0.123 0.000 1.076 374 L CA 2.368 56.961 54.840 -0.412 0.000 0.749 374 L CB -1.327 40.610 42.059 -0.203 0.000 0.893 374 L HN 0.464 nan 8.230 nan 0.000 0.432 375 E N -0.947 119.262 120.200 0.016 0.000 2.058 375 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 375 E C 2.050 178.646 176.600 -0.007 0.000 0.997 375 E CA 1.252 57.718 56.400 0.110 0.000 0.801 375 E CB 0.021 29.738 29.700 0.029 0.000 0.746 375 E HN 0.564 nan 8.360 nan 0.000 0.450 376 H N -1.169 117.902 119.070 0.002 0.000 2.502 376 H HA -0.080 4.475 4.556 -0.001 0.000 0.283 376 H C 1.927 177.174 175.328 -0.135 0.000 1.015 376 H CA 1.008 57.075 56.048 0.031 0.000 1.298 376 H CB -0.101 29.819 29.762 0.264 0.000 1.411 376 H HN 0.293 nan 8.280 nan 0.000 0.556 377 F N 0.576 120.340 119.950 -0.311 0.000 2.134 377 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 377 F C 1.824 177.365 175.800 -0.433 0.000 1.097 377 F CA 1.218 58.925 58.000 -0.488 0.000 1.264 377 F CB -0.628 37.876 39.000 -0.827 0.000 1.001 377 F HN 0.008 nan 8.300 nan 0.000 0.479 378 W N 0.410 121.525 121.300 -0.307 0.000 2.374 378 W HA -0.093 4.566 4.660 -0.001 0.000 0.288 378 W C 2.524 178.823 176.519 -0.367 0.000 1.218 378 W CA 1.121 58.259 57.345 -0.344 0.000 1.245 378 W CB -0.674 28.743 29.460 -0.071 0.000 1.126 378 W HN 0.110 nan 8.180 nan 0.000 0.545 379 A N -0.443 122.254 122.820 -0.205 0.000 2.168 379 A HA 0.006 4.326 4.320 -0.001 0.000 0.215 379 A C 1.718 179.047 177.584 -0.426 0.000 1.152 379 A CA 0.882 52.712 52.037 -0.345 0.000 0.716 379 A CB -0.506 18.100 19.000 -0.656 0.000 0.794 379 A HN 0.373 nan 8.150 nan 0.000 0.465 380 L N -0.659 120.274 121.223 -0.484 0.000 2.638 380 L HA 0.138 4.478 4.340 -0.001 0.000 0.232 380 L C 0.032 176.578 176.870 -0.540 0.000 1.099 380 L CA -0.278 54.298 54.840 -0.440 0.000 0.883 380 L CB 0.430 42.270 42.059 -0.366 0.000 1.136 380 L HN 0.001 nan 8.230 nan 0.000 0.492 381 V N 1.778 121.244 119.914 -0.747 0.000 2.539 381 V HA -0.193 3.927 4.120 -0.001 0.000 0.300 381 V C 0.687 176.315 176.094 -0.777 0.000 1.019 381 V CA 0.577 62.309 62.300 -0.947 0.000 1.160 381 V CB 0.054 31.079 31.823 -1.330 0.000 0.901 381 V HN 0.399 nan 8.190 nan 0.000 0.481 382 N N 4.173 122.544 118.700 -0.548 0.000 2.719 382 N HA 0.116 4.856 4.740 -0.001 0.000 0.243 382 N C 0.628 176.041 175.510 -0.162 0.000 1.104 382 N CA -0.500 52.390 53.050 -0.266 0.000 0.981 382 N CB 0.219 38.624 38.487 -0.136 0.000 1.290 382 N HN 0.762 nan 8.380 nan 0.000 0.513 383 W N 1.485 122.787 121.300 0.004 0.000 2.468 383 W HA -0.103 4.557 4.660 -0.001 0.000 0.262 383 W C 2.129 178.665 176.519 0.030 0.000 1.241 383 W CA -0.029 57.324 57.345 0.012 0.000 1.232 383 W CB 0.181 29.624 29.460 -0.029 0.000 1.124 383 W HN 0.628 nan 8.180 nan 0.000 0.597 384 E N 0.321 120.659 120.200 0.229 0.000 2.072 384 E HA -0.257 4.093 4.350 -0.001 0.000 0.191 384 E C 1.986 178.700 176.600 0.190 0.000 0.985 384 E CA 1.312 57.816 56.400 0.173 0.000 0.801 384 E CB -0.461 29.317 29.700 0.131 0.000 0.750 384 E HN 0.231 nan 8.360 nan 0.000 0.452 385 F N 0.911 120.872 119.950 0.019 0.000 2.134 385 F HA -0.155 4.372 4.527 -0.001 0.000 0.299 385 F C 2.001 177.821 175.800 0.035 0.000 1.097 385 F CA 1.112 59.104 58.000 -0.014 0.000 1.264 385 F CB -0.445 38.488 39.000 -0.111 0.000 1.001 385 F HN -0.095 nan 8.300 nan 0.000 0.479 386 V N 0.540 120.492 119.914 0.063 0.000 2.332 386 V HA -0.326 3.793 4.120 -0.001 0.000 0.248 386 V C 2.757 178.891 176.094 0.066 0.000 1.055 386 V CA 1.826 64.168 62.300 0.069 0.000 1.038 386 V CB -1.673 30.341 31.823 0.319 0.000 0.651 386 V HN 0.467 nan 8.190 nan 0.000 0.450 387 A N -0.272 122.611 122.820 0.106 0.000 1.902 387 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 387 A C 2.360 179.960 177.584 0.027 0.000 1.181 387 A CA 2.174 54.254 52.037 0.072 0.000 0.623 387 A CB -0.503 18.545 19.000 0.080 0.000 0.818 387 A HN 0.528 nan 8.150 nan 0.000 0.443 388 K N -0.064 120.336 120.400 -0.000 0.000 2.057 388 K HA -0.191 4.128 4.320 -0.001 0.000 0.207 388 K C 1.757 178.326 176.600 -0.052 0.000 1.049 388 K CA 1.796 58.074 56.287 -0.015 0.000 0.931 388 K CB -0.327 32.173 32.500 0.001 0.000 0.714 388 K HN 0.672 nan 8.250 nan 0.000 0.440 389 N N 0.464 119.075 118.700 -0.147 0.000 2.120 389 N HA -0.171 4.568 4.740 -0.001 0.000 0.188 389 N C 1.737 177.263 175.510 0.027 0.000 1.024 389 N CA 0.897 53.900 53.050 -0.078 0.000 0.852 389 N CB -0.070 38.355 38.487 -0.103 0.000 1.003 389 N HN 0.081 nan 8.380 nan 0.000 0.424 390 L N 0.944 122.188 121.223 0.036 0.000 2.056 390 L HA 0.054 4.393 4.340 -0.001 0.000 0.207 390 L C 1.996 178.892 176.870 0.043 0.000 1.078 390 L CA 1.319 56.193 54.840 0.058 0.000 0.749 390 L CB -0.508 41.589 42.059 0.064 0.000 0.901 390 L HN 0.071 nan 8.230 nan 0.000 0.433 391 A N -0.408 122.432 122.820 0.034 0.000 2.119 391 A HA 0.406 4.726 4.320 -0.001 0.000 0.216 391 A C 1.579 179.183 177.584 0.034 0.000 1.152 391 A CA 0.565 52.620 52.037 0.031 0.000 0.708 391 A CB -0.986 18.031 19.000 0.029 0.000 0.805 391 A HN 0.510 nan 8.150 nan 0.000 0.460 392 A N 0.000 122.843 122.820 0.039 0.000 2.254 392 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 392 A CA 0.000 52.065 52.037 0.047 0.000 0.836 392 A CB 0.000 19.035 19.000 0.059 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486