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 1w2f_1_A DATA FIRST_RESID 187 DATA SEQUENCE SWVQLAGHTG SFKAAGTSGL ILKRCSEPER YCLARLXADA LRGCVPAFHG DATA SEQUENCE VVERDGESYL QLQDLLDGFD GPCVLDCKXG VRTYLEEELT KARERPKLRK DATA SEQUENCE DXYKKXLAVD PEAPTEEEHA QRAVTKPRYX QWREGISSST TLGFRIEGIK DATA SEQUENCE KADGSCSTDF KTTRSREQVL RVFEEFVQGD EEVLRRYLNR LQQIRDTLEV DATA SEQUENCE SEFFRRHEVI GSSLLFVHDH CHRAGVWLID FGKTTPLPDG QILDHRRPWE DATA SEQUENCE EGNREDGYLL GLDNLIGILA SLAER 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 187 S HA 0.000 nan 4.470 nan 0.000 0.327 187 S C 0.000 174.514 174.600 -0.143 0.000 1.055 187 S CA 0.000 58.103 58.200 -0.161 0.000 1.107 187 S CB 0.000 63.060 63.200 -0.233 0.000 0.593 188 W N 0.596 121.839 121.300 -0.096 0.000 2.402 188 W HA -0.002 4.658 4.660 -0.000 0.000 0.286 188 W C 0.770 177.273 176.519 -0.026 0.000 1.221 188 W CA 1.118 58.422 57.345 -0.069 0.000 1.257 188 W CB -1.199 28.220 29.460 -0.069 0.000 1.120 188 W HN 0.360 nan 8.180 nan 0.000 0.551 189 V N 2.494 121.972 119.914 -0.726 0.000 2.295 189 V HA -0.345 3.775 4.120 -0.000 0.000 0.246 189 V C 2.793 178.813 176.094 -0.123 0.000 1.049 189 V CA 2.625 64.608 62.300 -0.529 0.000 1.024 189 V CB -1.190 30.290 31.823 -0.572 0.000 0.648 189 V HN 0.183 nan 8.190 nan 0.000 0.447 190 Q N -0.347 119.180 119.800 -0.454 0.000 2.152 190 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 190 Q C 2.229 178.108 176.000 -0.203 0.000 0.985 190 Q CA 1.724 57.124 55.803 -0.672 0.000 0.863 190 Q CB -0.308 27.784 28.738 -1.076 0.000 0.904 190 Q HN 0.560 nan 8.270 nan 0.000 0.422 191 L N -0.329 120.837 121.223 -0.095 0.000 2.179 191 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 191 L C 2.232 179.130 176.870 0.047 0.000 1.096 191 L CA 0.482 55.324 54.840 0.002 0.000 0.779 191 L CB -0.362 41.728 42.059 0.053 0.000 0.922 191 L HN 0.148 nan 8.230 nan 0.000 0.443 192 A N 0.106 123.000 122.820 0.123 0.000 2.248 192 A HA 0.165 4.485 4.320 -0.000 0.000 0.210 192 A C 1.597 179.078 177.584 -0.173 0.000 1.174 192 A CA 0.803 52.888 52.037 0.080 0.000 0.750 192 A CB -0.808 18.394 19.000 0.336 0.000 0.780 192 A HN 0.530 nan 8.150 nan 0.000 0.478 193 G N -1.499 107.258 108.800 -0.072 0.000 2.248 193 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.263 193 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.263 193 G C 0.132 174.977 174.900 -0.092 0.000 1.082 193 G CA 0.766 45.827 45.100 -0.065 0.000 0.863 193 G HN 0.740 nan 8.290 nan 0.000 0.495 194 H N -0.536 118.624 119.070 0.150 0.000 2.899 194 H HA 0.371 4.927 4.556 -0.000 0.000 0.311 194 H C 2.692 178.099 175.328 0.131 0.000 1.365 194 H CA 1.901 58.031 56.048 0.137 0.000 2.013 194 H CB 0.110 29.947 29.762 0.125 0.000 1.581 194 H HN 0.378 nan 8.280 nan 0.000 0.653 195 T N -3.789 110.932 114.554 0.278 0.000 3.044 195 T HA 0.272 4.622 4.350 -0.000 0.000 0.237 195 T C 1.717 176.325 174.700 -0.153 0.000 1.001 195 T CA 0.550 62.667 62.100 0.029 0.000 1.160 195 T CB 0.140 68.981 68.868 -0.045 0.000 0.889 195 T HN 0.717 nan 8.240 nan 0.000 0.442 196 G N 0.187 108.625 108.800 -0.604 0.000 2.179 196 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 196 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 196 G C 0.994 175.304 174.900 -0.984 0.000 0.990 196 G CA 0.663 45.214 45.100 -0.916 0.000 0.646 196 G HN 0.606 nan 8.290 nan 0.000 0.517 197 S N -0.231 114.976 115.700 -0.822 0.000 2.475 197 S HA 0.389 4.859 4.470 -0.000 0.000 0.224 197 S C 1.156 175.627 174.600 -0.215 0.000 1.042 197 S CA 0.415 58.417 58.200 -0.330 0.000 0.935 197 S CB -0.246 62.903 63.200 -0.084 0.000 0.801 197 S HN 1.071 nan 8.310 nan 0.000 0.509 198 F N 2.690 122.686 119.950 0.077 0.000 2.484 198 F HA 0.227 4.754 4.527 0.000 0.000 0.387 198 F C -0.013 175.741 175.800 -0.076 0.000 0.994 198 F CA -0.153 57.834 58.000 -0.021 0.000 1.223 198 F CB -0.187 38.758 39.000 -0.092 0.000 0.917 198 F HN -0.025 nan 8.300 nan 0.000 0.572 199 K N 1.565 122.009 120.400 0.074 0.000 2.587 199 K HA 0.687 5.007 4.320 -0.000 0.000 0.276 199 K C -1.239 175.310 176.600 -0.085 0.000 0.956 199 K CA -0.743 55.522 56.287 -0.036 0.000 0.857 199 K CB 1.995 34.371 32.500 -0.206 0.000 1.431 199 K HN 1.005 nan 8.250 nan 0.000 0.420 200 A N 1.567 124.350 122.820 -0.062 0.000 2.462 200 A HA 0.552 4.872 4.320 -0.000 0.000 0.243 200 A C 0.013 177.541 177.584 -0.092 0.000 1.076 200 A CA 0.377 52.378 52.037 -0.061 0.000 0.773 200 A CB 0.325 19.302 19.000 -0.038 0.000 1.010 200 A HN 0.742 nan 8.150 nan 0.000 0.493 201 A N 1.707 124.482 122.820 -0.076 0.000 2.240 201 A HA 0.599 4.919 4.320 -0.000 0.000 0.292 201 A C 1.526 179.074 177.584 -0.060 0.000 1.121 201 A CA 0.092 52.082 52.037 -0.078 0.000 0.851 201 A CB -0.203 18.759 19.000 -0.062 0.000 1.167 201 A HN 1.503 nan 8.150 nan 0.000 0.503 202 G N -1.076 107.691 108.800 -0.055 0.000 2.421 202 G HA2 0.152 4.112 3.960 -0.000 0.000 0.217 202 G HA3 0.152 4.112 3.960 -0.000 0.000 0.217 202 G C 0.609 175.483 174.900 -0.043 0.000 1.143 202 G CA 1.279 46.352 45.100 -0.044 0.000 0.784 202 G HN 0.879 nan 8.290 nan 0.000 0.541 203 T N 0.371 114.892 114.554 -0.054 0.000 2.780 203 T HA 0.480 4.830 4.350 -0.000 0.000 0.294 203 T C 0.415 175.084 174.700 -0.052 0.000 0.949 203 T CA -0.398 61.665 62.100 -0.062 0.000 1.074 203 T CB 1.843 70.653 68.868 -0.096 0.000 0.910 203 T HN 0.139 nan 8.240 nan 0.000 0.501 204 S N 2.391 118.068 115.700 -0.038 0.000 2.566 204 S HA 0.378 4.848 4.470 -0.000 0.000 0.280 204 S C 1.732 176.319 174.600 -0.022 0.000 1.343 204 S CA 0.589 58.776 58.200 -0.022 0.000 1.036 204 S CB -0.597 62.595 63.200 -0.013 0.000 0.866 204 S HN 1.893 nan 8.310 nan 0.000 0.526 205 G N 2.379 111.181 108.800 0.003 0.000 2.155 205 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.257 205 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.257 205 G C -0.074 174.842 174.900 0.028 0.000 0.983 205 G CA 0.673 45.787 45.100 0.022 0.000 0.676 205 G HN 0.727 nan 8.290 nan 0.000 0.528 206 L N -0.518 120.710 121.223 0.007 0.000 2.286 206 L HA 0.848 5.188 4.340 -0.000 0.000 0.265 206 L C 0.036 176.927 176.870 0.035 0.000 1.012 206 L CA -1.343 53.510 54.840 0.021 0.000 0.818 206 L CB 1.952 43.980 42.059 -0.051 0.000 1.337 206 L HN 0.026 nan 8.230 nan 0.000 0.438 207 I N 1.980 122.583 120.570 0.056 0.000 2.680 207 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 207 I C -1.044 175.076 176.117 0.005 0.000 1.244 207 I CA -0.265 61.035 61.300 -0.000 0.000 1.042 207 I CB 2.536 40.519 38.000 -0.029 0.000 1.277 207 I HN 0.412 nan 8.210 nan 0.000 0.423 208 L N 6.228 127.430 121.223 -0.036 0.000 2.275 208 L HA 0.473 4.813 4.340 -0.000 0.000 0.288 208 L C -0.032 176.897 176.870 0.099 0.000 1.046 208 L CA -0.529 54.323 54.840 0.020 0.000 0.805 208 L CB 1.450 43.384 42.059 -0.207 0.000 1.193 208 L HN 0.444 nan 8.230 nan 0.000 0.426 209 K N 4.224 124.731 120.400 0.178 0.000 2.292 209 K HA 0.320 4.640 4.320 -0.000 0.000 0.257 209 K C -0.116 176.592 176.600 0.179 0.000 0.940 209 K CA -0.880 55.471 56.287 0.106 0.000 0.811 209 K CB 1.518 33.974 32.500 -0.073 0.000 1.120 209 K HN 0.535 nan 8.250 nan 0.000 0.428 210 R N 3.918 124.460 120.500 0.070 0.000 2.486 210 R HA -0.089 4.251 4.340 -0.000 0.000 0.304 210 R C -0.535 175.665 176.300 -0.167 0.000 0.913 210 R CA -0.021 55.941 56.100 -0.230 0.000 1.124 210 R CB -0.241 29.948 30.300 -0.184 0.000 0.891 210 R HN 0.644 nan 8.270 nan 0.000 0.410 211 C N 4.795 123.971 119.300 -0.208 0.000 2.653 211 C HA 0.315 4.775 4.460 -0.000 0.000 0.421 211 C C 0.460 175.405 174.990 -0.076 0.000 1.334 211 C CA 0.333 59.299 59.018 -0.087 0.000 1.885 211 C CB -0.226 27.483 27.740 -0.051 0.000 2.645 211 C HN 0.894 nan 8.230 nan 0.000 0.601 212 S N 4.755 120.436 115.700 -0.033 0.000 2.542 212 S HA 0.411 4.881 4.470 -0.000 0.000 0.293 212 S C 0.509 175.124 174.600 0.024 0.000 1.089 212 S CA -0.527 57.669 58.200 -0.007 0.000 0.961 212 S CB 1.518 64.722 63.200 0.006 0.000 1.062 212 S HN 0.796 nan 8.310 nan 0.000 0.483 213 E N 1.504 121.726 120.200 0.036 0.000 2.077 213 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 213 E C -0.915 175.747 176.600 0.104 0.000 0.989 213 E CA 1.443 57.879 56.400 0.061 0.000 0.800 213 E CB -1.542 28.185 29.700 0.044 0.000 0.746 213 E HN 0.581 nan 8.360 nan 0.000 0.452 214 P HA -0.147 nan 4.420 nan 0.000 0.215 214 P C 1.413 178.847 177.300 0.224 0.000 1.153 214 P CA 1.467 64.671 63.100 0.174 0.000 0.853 214 P CB 0.002 31.790 31.700 0.145 0.000 0.788 215 E N -0.286 119.996 120.200 0.137 0.000 2.046 215 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 215 E C 2.327 178.888 176.600 -0.066 0.000 0.982 215 E CA 0.695 57.155 56.400 0.100 0.000 0.800 215 E CB -0.283 29.457 29.700 0.068 0.000 0.756 215 E HN -0.109 nan 8.360 nan 0.000 0.449 216 R N -0.319 120.139 120.500 -0.069 0.000 2.091 216 R HA -0.225 4.115 4.340 -0.000 0.000 0.238 216 R C 2.377 178.605 176.300 -0.120 0.000 1.136 216 R CA 1.806 57.804 56.100 -0.170 0.000 0.959 216 R CB -0.513 29.808 30.300 0.035 0.000 0.856 216 R HN 0.385 nan 8.270 nan 0.000 0.437 217 Y N 0.373 120.633 120.300 -0.067 0.000 2.145 217 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 217 Y C 2.374 178.231 175.900 -0.071 0.000 1.145 217 Y CA 1.631 59.723 58.100 -0.013 0.000 1.148 217 Y CB -0.759 37.729 38.460 0.047 0.000 0.981 217 Y HN 0.074 nan 8.280 nan 0.000 0.507 218 C N 0.778 119.899 119.300 -0.299 0.000 2.432 218 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 218 C C 2.841 177.350 174.990 -0.802 0.000 1.249 218 C CA 1.311 59.997 59.018 -0.553 0.000 1.725 218 C CB -1.479 26.109 27.740 -0.253 0.000 2.028 218 C HN 0.666 nan 8.230 nan 0.000 0.477 219 L N 0.983 121.802 121.223 -0.673 0.000 2.017 219 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 219 L C 2.912 179.516 176.870 -0.443 0.000 1.073 219 L CA 1.599 56.007 54.840 -0.720 0.000 0.745 219 L CB -0.830 40.548 42.059 -1.135 0.000 0.894 219 L HN 0.347 nan 8.230 nan 0.000 0.432 220 A N -0.080 122.558 122.820 -0.303 0.000 1.892 220 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 220 A C 2.370 179.850 177.584 -0.174 0.000 1.188 220 A CA 1.614 53.643 52.037 -0.013 0.000 0.631 220 A CB -0.462 18.577 19.000 0.064 0.000 0.822 220 A HN 0.261 nan 8.150 nan 0.000 0.447 221 R N -0.427 119.850 120.500 -0.372 0.000 2.081 221 R HA 0.052 4.392 4.340 -0.000 0.000 0.235 221 R C 1.165 177.240 176.300 -0.375 0.000 1.131 221 R CA 0.406 56.310 56.100 -0.327 0.000 0.960 221 R CB -1.288 28.791 30.300 -0.369 0.000 0.856 221 R HN 0.536 nan 8.270 nan 0.000 0.436 225 D N -1.214 119.143 120.400 -0.070 0.000 2.414 225 D HA 0.729 5.369 4.640 -0.000 0.000 0.241 225 D C 1.416 177.693 176.300 -0.038 0.000 1.008 225 D CA 0.337 54.313 54.000 -0.040 0.000 1.001 225 D CB 1.782 42.532 40.800 -0.083 0.000 1.277 225 D HN 0.217 nan 8.370 nan 0.000 0.538 226 A N 0.872 123.688 122.820 -0.007 0.000 1.978 226 A HA -0.098 4.221 4.320 -0.000 0.000 0.220 226 A C 1.943 179.501 177.584 -0.043 0.000 1.170 226 A CA 1.159 53.188 52.037 -0.013 0.000 0.636 226 A CB -0.756 18.250 19.000 0.009 0.000 0.810 226 A HN 0.615 nan 8.150 nan 0.000 0.448 227 L N -0.027 121.154 121.223 -0.070 0.000 2.599 227 L HA -0.055 4.285 4.340 -0.000 0.000 0.230 227 L C 2.502 179.303 176.870 -0.115 0.000 1.141 227 L CA 0.478 55.253 54.840 -0.109 0.000 0.877 227 L CB -0.360 41.603 42.059 -0.161 0.000 1.009 227 L HN 0.561 nan 8.230 nan 0.000 0.447 228 R N 0.219 120.658 120.500 -0.102 0.000 2.103 228 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 228 R C 1.972 178.259 176.300 -0.023 0.000 1.142 228 R CA 1.713 57.763 56.100 -0.084 0.000 0.960 228 R CB -1.158 29.102 30.300 -0.066 0.000 0.858 228 R HN 0.238 nan 8.270 nan 0.000 0.439 229 G N 0.256 109.050 108.800 -0.010 0.000 2.534 229 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 229 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 229 G C 0.992 175.928 174.900 0.060 0.000 1.128 229 G CA 0.530 45.649 45.100 0.032 0.000 0.784 229 G HN 0.447 nan 8.290 nan 0.000 0.542 230 C N 0.389 119.701 119.300 0.020 0.000 2.791 230 C HA 0.470 4.930 4.460 -0.000 0.000 0.270 230 C C 0.927 176.022 174.990 0.176 0.000 1.257 230 C CA -0.334 58.683 59.018 -0.003 0.000 1.699 230 C CB -1.415 26.280 27.740 -0.075 0.000 1.904 230 C HN 0.292 nan 8.230 nan 0.000 0.603 231 V N -3.006 117.054 119.914 0.243 0.000 3.040 231 V HA 0.693 4.813 4.120 -0.000 0.000 0.312 231 V C -3.009 173.185 176.094 0.167 0.000 1.115 231 V CA -2.579 59.867 62.300 0.243 0.000 0.998 231 V CB 1.498 33.364 31.823 0.072 0.000 1.042 231 V HN -0.191 nan 8.190 nan 0.000 0.433 232 P HA 0.226 nan 4.420 nan 0.000 0.268 232 P C 0.022 177.336 177.300 0.023 0.000 1.205 232 P CA 0.479 63.482 63.100 -0.162 0.000 0.771 232 P CB 0.519 32.129 31.700 -0.151 0.000 0.858 233 A N 3.515 126.345 122.820 0.016 0.000 2.540 233 A HA 0.208 4.528 4.320 -0.000 0.000 0.239 233 A C -0.385 177.218 177.584 0.031 0.000 1.061 233 A CA 0.270 52.286 52.037 -0.035 0.000 0.758 233 A CB -0.767 18.177 19.000 -0.094 0.000 0.991 233 A HN 0.525 nan 8.150 nan 0.000 0.502 234 F N 2.068 121.866 119.950 -0.252 0.000 2.449 234 F HA 0.558 5.085 4.527 -0.000 0.000 0.342 234 F C 0.239 175.865 175.800 -0.291 0.000 1.127 234 F CA -0.908 56.999 58.000 -0.155 0.000 0.975 234 F CB 1.450 40.392 39.000 -0.096 0.000 1.146 234 F HN 0.671 nan 8.300 nan 0.000 0.444 235 H N 3.915 122.701 119.070 -0.473 0.000 2.549 235 H HA 0.526 5.082 4.556 -0.000 0.000 0.279 235 H C 0.953 175.901 175.328 -0.634 0.000 1.018 235 H CA 0.429 56.220 56.048 -0.429 0.000 1.175 235 H CB 0.142 29.799 29.762 -0.174 0.000 1.485 235 H HN 0.949 nan 8.280 nan 0.000 0.543 236 G N -0.269 107.742 108.800 -1.315 0.000 2.500 236 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.209 236 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.209 236 G C -1.239 173.528 174.900 -0.222 0.000 1.283 236 G CA -0.474 44.106 45.100 -0.866 0.000 0.960 236 G HN 0.143 nan 8.290 nan 0.000 0.528 237 V N 0.299 120.223 119.914 0.016 0.000 2.667 237 V HA 0.790 4.910 4.120 -0.000 0.000 0.308 237 V C 0.720 176.867 176.094 0.089 0.000 1.048 237 V CA 0.063 62.449 62.300 0.142 0.000 0.928 237 V CB 1.363 33.289 31.823 0.173 0.000 1.004 237 V HN 1.794 nan 8.190 nan 0.000 0.444 238 V N 0.574 120.564 119.914 0.127 0.000 3.001 238 V HA 0.718 4.838 4.120 -0.000 0.000 0.314 238 V C -0.685 175.501 176.094 0.153 0.000 1.099 238 V CA -0.780 61.584 62.300 0.107 0.000 0.989 238 V CB 2.278 34.150 31.823 0.082 0.000 1.040 238 V HN 0.773 nan 8.190 nan 0.000 0.434 239 E N 2.623 122.892 120.200 0.116 0.000 2.175 239 E HA 0.572 4.922 4.350 -0.000 0.000 0.278 239 E C -1.020 175.661 176.600 0.135 0.000 0.969 239 E CA -0.587 55.893 56.400 0.132 0.000 0.796 239 E CB 1.935 31.681 29.700 0.075 0.000 1.104 239 E HN 0.634 nan 8.360 nan 0.000 0.395 240 R N 2.114 122.737 120.500 0.206 0.000 2.538 240 R HA 0.219 4.559 4.340 -0.000 0.000 0.292 240 R C -0.849 175.548 176.300 0.162 0.000 1.008 240 R CA -0.782 55.390 56.100 0.120 0.000 0.896 240 R CB 1.150 31.450 30.300 0.001 0.000 1.187 240 R HN 0.466 nan 8.270 nan 0.000 0.440 241 D N 1.386 121.837 120.400 0.086 0.000 2.723 241 D HA -0.158 4.482 4.640 -0.000 0.000 0.236 241 D C 0.938 177.280 176.300 0.070 0.000 1.138 241 D CA 1.798 55.841 54.000 0.072 0.000 0.676 241 D CB -0.778 40.069 40.800 0.077 0.000 1.069 241 D HN 1.085 nan 8.370 nan 0.000 0.430 242 G N -0.967 107.867 108.800 0.057 0.000 2.180 242 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.263 242 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.263 242 G C 0.156 175.065 174.900 0.016 0.000 0.989 242 G CA 0.768 45.888 45.100 0.033 0.000 0.692 242 G HN 0.461 nan 8.290 nan 0.000 0.526 243 E N -0.016 120.204 120.200 0.034 0.000 2.256 243 E HA 0.627 4.977 4.350 -0.000 0.000 0.267 243 E C -0.569 175.955 176.600 -0.126 0.000 0.892 243 E CA -0.466 55.881 56.400 -0.087 0.000 0.775 243 E CB 1.717 31.324 29.700 -0.154 0.000 1.207 243 E HN 0.047 nan 8.360 nan 0.000 0.420 244 S N 2.120 117.673 115.700 -0.244 0.000 2.525 244 S HA 0.483 4.953 4.470 -0.000 0.000 0.278 244 S C -1.042 173.336 174.600 -0.370 0.000 1.234 244 S CA -0.335 57.776 58.200 -0.148 0.000 1.058 244 S CB 0.196 63.361 63.200 -0.058 0.000 0.983 244 S HN 0.260 nan 8.310 nan 0.000 0.495 245 Y N 1.797 122.120 120.300 0.040 0.000 2.409 245 Y HA 0.436 4.986 4.550 -0.000 0.000 0.343 245 Y C -0.026 175.938 175.900 0.106 0.000 0.973 245 Y CA -1.003 57.126 58.100 0.047 0.000 1.064 245 Y CB 0.903 39.379 38.460 0.026 0.000 1.207 245 Y HN 0.424 nan 8.280 nan 0.000 0.452 246 L N 3.797 125.186 121.223 0.277 0.000 2.462 246 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 246 L C -0.029 177.046 176.870 0.342 0.000 1.166 246 L CA 0.086 55.154 54.840 0.380 0.000 0.880 246 L CB 0.238 42.455 42.059 0.264 0.000 1.142 246 L HN 0.525 nan 8.230 nan 0.000 0.473 247 Q N 5.119 125.115 119.800 0.326 0.000 2.406 247 Q HA 0.435 4.775 4.340 -0.000 0.000 0.242 247 Q C -0.905 175.307 176.000 0.354 0.000 1.036 247 Q CA -0.143 55.797 55.803 0.229 0.000 0.904 247 Q CB 0.981 29.793 28.738 0.123 0.000 1.244 247 Q HN 0.531 nan 8.270 nan 0.000 0.478 248 L N 1.522 122.945 121.223 0.334 0.000 2.330 248 L HA 0.361 4.701 4.340 -0.000 0.000 0.271 248 L C 0.291 177.379 176.870 0.364 0.000 1.013 248 L CA -0.950 54.137 54.840 0.410 0.000 0.816 248 L CB 1.519 43.855 42.059 0.462 0.000 1.287 248 L HN 0.523 nan 8.230 nan 0.000 0.435 249 Q N 1.649 121.658 119.800 0.348 0.000 2.283 249 Q HA -0.109 4.231 4.340 -0.000 0.000 0.301 249 Q C -0.537 175.640 176.000 0.295 0.000 1.063 249 Q CA -0.036 55.910 55.803 0.238 0.000 0.952 249 Q CB 0.595 29.389 28.738 0.094 0.000 1.166 249 Q HN 0.447 nan 8.270 nan 0.000 0.381 250 D N 4.677 125.221 120.400 0.241 0.000 2.359 250 D HA 0.016 4.656 4.640 -0.000 0.000 0.250 250 D C 0.823 177.197 176.300 0.124 0.000 1.264 250 D CA 0.151 54.348 54.000 0.328 0.000 0.911 250 D CB 0.336 41.253 40.800 0.195 0.000 1.056 250 D HN 0.668 nan 8.370 nan 0.000 0.499 251 L N 3.237 124.367 121.223 -0.155 0.000 2.187 251 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 251 L C 2.016 178.797 176.870 -0.149 0.000 1.100 251 L CA 0.677 55.128 54.840 -0.649 0.000 0.765 251 L CB -0.174 41.007 42.059 -1.462 0.000 0.904 251 L HN 0.535 nan 8.230 nan 0.000 0.437 252 L N -0.813 120.461 121.223 0.085 0.000 2.492 252 L HA -0.112 4.228 4.340 -0.000 0.000 0.223 252 L C 1.941 179.009 176.870 0.331 0.000 1.132 252 L CA 0.512 55.471 54.840 0.200 0.000 0.850 252 L CB -0.475 41.681 42.059 0.161 0.000 0.966 252 L HN 0.257 nan 8.230 nan 0.000 0.454 253 D N 0.911 121.448 120.400 0.229 0.000 2.144 253 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 253 D C 2.100 178.484 176.300 0.141 0.000 0.984 253 D CA 1.393 55.488 54.000 0.158 0.000 0.834 253 D CB 0.083 40.945 40.800 0.103 0.000 0.955 253 D HN 0.188 nan 8.370 nan 0.000 0.465 254 G N -1.761 107.115 108.800 0.126 0.000 2.848 254 G HA2 0.050 4.010 3.960 -0.000 0.000 0.208 254 G HA3 0.050 4.010 3.960 -0.000 0.000 0.208 254 G C 0.041 174.845 174.900 -0.160 0.000 1.152 254 G CA -0.196 44.872 45.100 -0.054 0.000 0.789 254 G HN 0.163 nan 8.290 nan 0.000 0.531 255 F N -0.264 119.735 119.950 0.082 0.000 2.425 255 F HA 0.418 4.945 4.527 -0.000 0.000 0.331 255 F C -0.256 175.596 175.800 0.086 0.000 1.085 255 F CA -1.286 56.768 58.000 0.091 0.000 1.028 255 F CB 1.891 40.956 39.000 0.108 0.000 1.177 255 F HN -0.187 nan 8.300 nan 0.000 0.487 256 D N 1.638 122.213 120.400 0.292 0.000 2.472 256 D HA 0.379 5.019 4.640 -0.000 0.000 0.234 256 D C 0.229 176.680 176.300 0.251 0.000 1.088 256 D CA -0.057 54.088 54.000 0.242 0.000 0.882 256 D CB 0.483 41.445 40.800 0.270 0.000 1.037 256 D HN 0.808 nan 8.370 nan 0.000 0.520 257 G N 4.443 113.330 108.800 0.145 0.000 2.473 257 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.289 257 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.289 257 G C -2.474 172.471 174.900 0.075 0.000 1.084 257 G CA -0.590 44.548 45.100 0.063 0.000 1.215 257 G HN 0.442 nan 8.290 nan 0.000 0.527 258 P HA 0.382 nan 4.420 nan 0.000 0.271 258 P C 0.375 177.615 177.300 -0.100 0.000 1.216 258 P CA -0.195 62.885 63.100 -0.034 0.000 0.771 258 P CB 1.041 32.692 31.700 -0.083 0.000 0.864 259 C N 3.389 122.532 119.300 -0.262 0.000 2.330 259 C HA 0.554 5.014 4.460 -0.000 0.000 0.344 259 C C 0.407 175.384 174.990 -0.022 0.000 1.273 259 C CA -0.291 58.579 59.018 -0.247 0.000 1.879 259 C CB 0.638 27.886 27.740 -0.820 0.000 2.376 259 C HN 0.337 nan 8.230 nan 0.000 0.534 260 V N 4.598 124.656 119.914 0.240 0.000 2.709 260 V HA 0.609 4.729 4.120 -0.000 0.000 0.308 260 V C -0.544 175.552 176.094 0.003 0.000 1.062 260 V CA -0.505 61.910 62.300 0.191 0.000 0.901 260 V CB 1.804 33.666 31.823 0.065 0.000 1.003 260 V HN 0.794 nan 8.190 nan 0.000 0.425 261 L N 3.344 124.426 121.223 -0.236 0.000 2.410 261 L HA 0.736 5.076 4.340 -0.000 0.000 0.270 261 L C -1.438 175.286 176.870 -0.242 0.000 0.983 261 L CA -0.280 54.148 54.840 -0.686 0.000 0.822 261 L CB 2.075 43.111 42.059 -1.706 0.000 1.285 261 L HN 0.766 nan 8.230 nan 0.000 0.409 262 D N 4.269 124.533 120.400 -0.225 0.000 2.303 262 D HA 0.241 4.881 4.640 -0.000 0.000 0.236 262 D C -1.381 174.860 176.300 -0.098 0.000 1.068 262 D CA -0.111 53.846 54.000 -0.072 0.000 0.830 262 D CB 1.649 42.426 40.800 -0.038 0.000 1.109 262 D HN 0.567 nan 8.370 nan 0.000 0.496 263 C N 6.292 125.604 119.300 0.020 0.000 2.291 263 C HA 0.490 4.950 4.460 -0.000 0.000 0.322 263 C C 0.315 175.340 174.990 0.059 0.000 1.205 263 C CA -0.808 58.245 59.018 0.059 0.000 1.495 263 C CB -0.709 27.157 27.740 0.210 0.000 2.127 263 C HN 0.727 nan 8.230 nan 0.000 0.452 267 V N -1.622 118.278 119.914 -0.024 0.000 3.041 267 V HA 0.350 4.470 4.120 -0.000 0.000 0.260 267 V C 0.937 176.959 176.094 -0.119 0.000 1.105 267 V CA 1.527 63.806 62.300 -0.035 0.000 1.125 267 V CB -0.541 31.308 31.823 0.044 0.000 0.730 267 V HN 0.709 nan 8.190 nan 0.000 0.479 268 R N 0.351 120.711 120.500 -0.232 0.000 2.686 268 R HA 0.541 4.881 4.340 -0.000 0.000 0.283 268 R C 0.260 176.314 176.300 -0.411 0.000 0.978 268 R CA 0.392 56.190 56.100 -0.502 0.000 0.897 268 R CB 2.083 31.809 30.300 -0.957 0.000 1.192 268 R HN 0.344 nan 8.270 nan 0.000 0.457 269 T N -0.456 113.861 114.554 -0.395 0.000 3.170 269 T HA 0.246 4.596 4.350 -0.000 0.000 0.288 269 T C -0.557 174.119 174.700 -0.039 0.000 0.992 269 T CA -0.329 61.691 62.100 -0.133 0.000 0.909 269 T CB -0.294 68.577 68.868 0.005 0.000 1.133 269 T HN 0.506 nan 8.240 nan 0.000 0.530 270 Y N -0.379 119.857 120.300 -0.106 0.000 2.553 270 Y HA 0.778 5.328 4.550 -0.000 0.000 0.347 270 Y C -0.883 174.957 175.900 -0.099 0.000 1.019 270 Y CA -2.208 55.852 58.100 -0.066 0.000 1.032 270 Y CB 0.946 39.376 38.460 -0.050 0.000 1.284 270 Y HN -0.096 nan 8.280 nan 0.000 0.466 271 L N 2.727 123.977 121.223 0.044 0.000 2.452 271 L HA 0.208 4.548 4.340 -0.000 0.000 0.267 271 L C 1.294 178.229 176.870 0.108 0.000 1.188 271 L CA -0.102 54.743 54.840 0.009 0.000 0.821 271 L CB 0.781 42.880 42.059 0.066 0.000 1.102 271 L HN 0.861 nan 8.230 nan 0.000 0.470 272 E N 1.168 121.414 120.200 0.076 0.000 2.160 272 E HA -0.252 4.097 4.350 -0.000 0.000 0.195 272 E C 1.696 178.412 176.600 0.194 0.000 0.991 272 E CA 1.596 58.123 56.400 0.213 0.000 0.810 272 E CB 0.077 29.927 29.700 0.250 0.000 0.742 272 E HN 0.747 nan 8.360 nan 0.000 0.466 273 E N 1.219 121.499 120.200 0.133 0.000 2.153 273 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 273 E C 1.530 178.196 176.600 0.110 0.000 0.988 273 E CA 1.082 57.546 56.400 0.106 0.000 0.811 273 E CB -0.151 29.594 29.700 0.075 0.000 0.746 273 E HN 0.323 nan 8.360 nan 0.000 0.466 274 E N 0.505 120.787 120.200 0.137 0.000 2.107 274 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 274 E C 2.045 178.707 176.600 0.105 0.000 0.982 274 E CA 0.650 57.122 56.400 0.121 0.000 0.809 274 E CB -0.042 29.747 29.700 0.149 0.000 0.756 274 E HN 0.178 nan 8.360 nan 0.000 0.459 275 L N 0.970 122.292 121.223 0.165 0.000 2.056 275 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 275 L C 2.169 179.098 176.870 0.099 0.000 1.078 275 L CA 1.815 56.721 54.840 0.109 0.000 0.749 275 L CB -0.581 41.633 42.059 0.259 0.000 0.901 275 L HN 0.022 nan 8.230 nan 0.000 0.433 276 T N -0.650 113.976 114.554 0.120 0.000 2.674 276 T HA -0.186 4.164 4.350 -0.000 0.000 0.265 276 T C 1.906 176.642 174.700 0.060 0.000 1.039 276 T CA 1.626 63.780 62.100 0.089 0.000 1.150 276 T CB -0.147 68.775 68.868 0.089 0.000 0.864 276 T HN 0.107 nan 8.240 nan 0.000 0.427 277 K N 1.576 122.010 120.400 0.057 0.000 2.152 277 K HA 0.124 4.444 4.320 -0.000 0.000 0.206 277 K C 2.271 178.887 176.600 0.027 0.000 1.048 277 K CA 1.121 57.431 56.287 0.039 0.000 0.933 277 K CB -0.772 31.752 32.500 0.040 0.000 0.721 277 K HN 0.349 nan 8.250 nan 0.000 0.447 278 A N 0.555 123.390 122.820 0.024 0.000 1.969 278 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 278 A C 2.011 179.600 177.584 0.008 0.000 1.169 278 A CA 1.347 53.388 52.037 0.007 0.000 0.635 278 A CB -0.232 18.759 19.000 -0.015 0.000 0.810 278 A HN 0.205 nan 8.150 nan 0.000 0.445 279 R N -0.932 119.580 120.500 0.020 0.000 2.057 279 R HA -0.007 4.332 4.340 -0.000 0.000 0.224 279 R C 2.265 178.574 176.300 0.016 0.000 1.136 279 R CA 1.110 57.222 56.100 0.020 0.000 0.968 279 R CB -0.348 29.971 30.300 0.032 0.000 0.863 279 R HN 0.660 nan 8.270 nan 0.000 0.433 280 E N 1.112 121.324 120.200 0.020 0.000 2.033 280 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 280 E C 0.219 176.825 176.600 0.010 0.000 1.011 280 E CA 1.372 57.782 56.400 0.016 0.000 0.815 280 E CB 0.213 29.926 29.700 0.021 0.000 0.755 280 E HN 0.237 nan 8.360 nan 0.000 0.451 281 R N 0.176 120.682 120.500 0.010 0.000 2.687 281 R HA 0.346 4.686 4.340 -0.000 0.000 0.264 281 R C -2.822 173.480 176.300 0.003 0.000 1.715 281 R CA -1.582 54.521 56.100 0.005 0.000 1.633 281 R CB 0.814 31.118 30.300 0.007 0.000 1.353 281 R HN -0.096 nan 8.270 nan 0.000 0.653 282 P HA -0.014 nan 4.420 nan 0.000 0.263 282 P C -0.719 176.576 177.300 -0.009 0.000 1.195 282 P CA 0.024 63.120 63.100 -0.006 0.000 0.762 282 P CB 0.726 32.419 31.700 -0.012 0.000 0.799 283 K N 4.005 124.400 120.400 -0.008 0.000 2.266 283 K HA 0.327 4.647 4.320 -0.000 0.000 0.274 283 K C 0.176 176.765 176.600 -0.019 0.000 1.090 283 K CA -0.534 55.745 56.287 -0.012 0.000 0.925 283 K CB 0.242 32.738 32.500 -0.007 0.000 1.225 283 K HN 0.521 nan 8.250 nan 0.000 0.458 284 L N 4.134 125.341 121.223 -0.026 0.000 2.410 284 L HA 0.165 4.505 4.340 -0.000 0.000 0.273 284 L C 0.717 177.564 176.870 -0.038 0.000 1.144 284 L CA -0.048 54.771 54.840 -0.035 0.000 0.863 284 L CB 0.379 42.409 42.059 -0.047 0.000 1.140 284 L HN 0.168 nan 8.230 nan 0.000 0.463 285 R N 3.885 124.360 120.500 -0.041 0.000 2.288 285 R HA 0.220 4.560 4.340 -0.000 0.000 0.326 285 R C 0.438 176.717 176.300 -0.035 0.000 0.959 285 R CA -0.464 55.603 56.100 -0.054 0.000 0.834 285 R CB 1.482 31.727 30.300 -0.092 0.000 1.157 285 R HN 0.582 nan 8.270 nan 0.000 0.470 286 K N 0.717 121.103 120.400 -0.024 0.000 2.025 286 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 286 K C 0.700 177.324 176.600 0.040 0.000 1.049 286 K CA 1.342 57.640 56.287 0.019 0.000 0.933 286 K CB 0.017 32.518 32.500 0.001 0.000 0.714 286 K HN 0.649 nan 8.250 nan 0.000 0.438 290 K N 2.221 122.545 120.400 -0.127 0.000 2.148 290 K HA 0.000 4.320 4.320 -0.000 0.000 0.204 290 K C 0.473 176.957 176.600 -0.193 0.000 1.050 290 K CA 0.986 57.164 56.287 -0.181 0.000 0.942 290 K CB -0.209 32.297 32.500 0.009 0.000 0.724 290 K HN 0.394 nan 8.250 nan 0.000 0.446 294 A N -0.152 122.587 122.820 -0.135 0.000 1.897 294 A HA 0.080 4.400 4.320 -0.000 0.000 0.215 294 A C 1.899 179.490 177.584 0.011 0.000 1.181 294 A CA 2.153 54.164 52.037 -0.044 0.000 0.620 294 A CB -0.635 18.351 19.000 -0.023 0.000 0.821 294 A HN 0.224 nan 8.150 nan 0.000 0.443 295 V N 0.050 120.001 119.914 0.062 0.000 2.283 295 V HA -0.052 4.068 4.120 -0.000 0.000 0.243 295 V C 0.691 176.879 176.094 0.157 0.000 1.039 295 V CA 1.970 64.367 62.300 0.160 0.000 1.016 295 V CB -0.343 31.716 31.823 0.393 0.000 0.650 295 V HN 0.634 nan 8.190 nan 0.000 0.449 296 D N -1.219 119.274 120.400 0.154 0.000 2.330 296 D HA 0.264 4.904 4.640 -0.000 0.000 0.249 296 D C -2.183 174.133 176.300 0.027 0.000 1.306 296 D CA -1.970 52.109 54.000 0.132 0.000 0.956 296 D CB 1.851 42.817 40.800 0.276 0.000 1.261 296 D HN 0.043 nan 8.370 nan 0.000 0.544 297 P HA -0.085 nan 4.420 nan 0.000 0.221 297 P C 0.899 178.285 177.300 0.142 0.000 1.145 297 P CA 0.758 63.886 63.100 0.047 0.000 0.795 297 P CB 0.521 32.233 31.700 0.019 0.000 0.775 298 E N -1.099 119.163 120.200 0.105 0.000 2.478 298 E HA 0.120 4.470 4.350 -0.000 0.000 0.194 298 E C 1.859 178.495 176.600 0.061 0.000 1.045 298 E CA 0.283 56.758 56.400 0.125 0.000 0.868 298 E CB -0.343 29.411 29.700 0.090 0.000 0.885 298 E HN 0.138 nan 8.360 nan 0.000 0.505 299 A N 1.910 124.730 122.820 0.000 0.000 1.873 299 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 299 A C -1.233 176.231 177.584 -0.200 0.000 1.186 299 A CA 0.472 52.465 52.037 -0.073 0.000 0.616 299 A CB -1.442 17.458 19.000 -0.167 0.000 0.823 299 A HN 0.136 nan 8.150 nan 0.000 0.442 300 P HA 0.218 nan 4.420 nan 0.000 0.271 300 P C 0.336 177.376 177.300 -0.433 0.000 1.216 300 P CA 0.192 63.054 63.100 -0.396 0.000 0.776 300 P CB 0.590 32.032 31.700 -0.430 0.000 0.881 301 T N -0.658 113.742 114.554 -0.256 0.000 2.701 301 T HA 0.068 4.418 4.350 -0.000 0.000 0.303 301 T C 1.195 175.796 174.700 -0.164 0.000 1.030 301 T CA -0.325 61.685 62.100 -0.149 0.000 1.010 301 T CB 0.406 69.228 68.868 -0.077 0.000 1.007 301 T HN 0.272 nan 8.240 nan 0.000 0.532 302 E N 0.574 120.772 120.200 -0.004 0.000 2.153 302 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 302 E C 2.041 178.667 176.600 0.043 0.000 0.988 302 E CA 1.207 57.664 56.400 0.095 0.000 0.811 302 E CB -0.263 29.489 29.700 0.086 0.000 0.746 302 E HN 0.752 nan 8.360 nan 0.000 0.466 303 E N 0.611 120.801 120.200 -0.016 0.000 2.107 303 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 303 E C 1.945 178.500 176.600 -0.075 0.000 0.982 303 E CA 0.832 57.212 56.400 -0.035 0.000 0.809 303 E CB -0.071 29.608 29.700 -0.034 0.000 0.756 303 E HN 0.328 nan 8.360 nan 0.000 0.459 304 E N -0.350 119.785 120.200 -0.107 0.000 2.106 304 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 304 E C 1.874 178.329 176.600 -0.242 0.000 0.984 304 E CA 0.814 57.126 56.400 -0.147 0.000 0.806 304 E CB -0.057 29.588 29.700 -0.091 0.000 0.750 304 E HN 0.330 nan 8.360 nan 0.000 0.458 305 H N 0.139 119.178 119.070 -0.051 0.000 2.352 305 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 305 H C 2.067 177.269 175.328 -0.210 0.000 1.097 305 H CA 1.475 57.485 56.048 -0.064 0.000 1.311 305 H CB -0.389 29.409 29.762 0.059 0.000 1.377 305 H HN 0.217 nan 8.280 nan 0.000 0.504 306 A N 0.801 123.611 122.820 -0.017 0.000 1.930 306 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 306 A C 2.316 179.814 177.584 -0.144 0.000 1.175 306 A CA 1.441 53.440 52.037 -0.063 0.000 0.627 306 A CB -0.370 18.609 19.000 -0.035 0.000 0.815 306 A HN 0.447 nan 8.150 nan 0.000 0.443 307 Q N -1.759 117.921 119.800 -0.201 0.000 2.311 307 Q HA 0.058 4.398 4.340 -0.000 0.000 0.203 307 Q C 0.306 176.095 176.000 -0.351 0.000 0.954 307 Q CA 0.363 56.033 55.803 -0.222 0.000 0.885 307 Q CB 0.054 28.679 28.738 -0.188 0.000 0.963 307 Q HN 0.546 nan 8.270 nan 0.000 0.471 308 R N -0.627 119.474 120.500 -0.665 0.000 3.502 308 R HA -0.223 4.117 4.340 -0.000 0.000 0.266 308 R C -1.122 174.721 176.300 -0.761 0.000 1.077 308 R CA 0.480 55.906 56.100 -1.125 0.000 0.718 308 R CB -1.485 28.567 30.300 -0.413 0.000 1.120 308 R HN 0.310 nan 8.270 nan 0.000 0.457 309 A N -1.090 121.390 122.820 -0.567 0.000 2.594 309 A HA 0.648 4.968 4.320 -0.000 0.000 0.296 309 A C -0.558 176.991 177.584 -0.058 0.000 1.061 309 A CA -0.217 51.734 52.037 -0.142 0.000 0.689 309 A CB 1.548 20.477 19.000 -0.119 0.000 1.280 309 A HN 0.443 nan 8.150 nan 0.000 0.406 310 V N -1.002 118.926 119.914 0.022 0.000 3.126 310 V HA 0.956 5.076 4.120 -0.000 0.000 0.314 310 V C 0.215 176.310 176.094 0.002 0.000 1.138 310 V CA -0.136 62.174 62.300 0.017 0.000 1.034 310 V CB 1.351 33.207 31.823 0.055 0.000 1.075 310 V HN 1.666 nan 8.190 nan 0.000 0.442 311 T N -1.248 113.308 114.554 0.004 0.000 2.904 311 T HA 0.316 4.666 4.350 -0.000 0.000 0.290 311 T C 0.854 175.571 174.700 0.029 0.000 1.018 311 T CA 0.358 62.458 62.100 -0.001 0.000 1.075 311 T CB 1.282 70.141 68.868 -0.015 0.000 0.986 311 T HN 1.058 nan 8.240 nan 0.000 0.523 312 K N 1.480 121.893 120.400 0.022 0.000 2.032 312 K HA -0.049 4.271 4.320 -0.000 0.000 0.209 312 K C -0.853 175.786 176.600 0.064 0.000 1.048 312 K CA 1.283 57.614 56.287 0.072 0.000 0.927 312 K CB -1.223 31.310 32.500 0.055 0.000 0.712 312 K HN 0.447 nan 8.250 nan 0.000 0.441 313 P HA -0.180 nan 4.420 nan 0.000 0.218 313 P C 0.971 178.084 177.300 -0.311 0.000 1.148 313 P CA 1.025 63.895 63.100 -0.383 0.000 0.822 313 P CB 0.004 31.439 31.700 -0.442 0.000 0.784 314 R N -0.897 119.543 120.500 -0.100 0.000 2.073 314 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 314 R C 1.155 177.514 176.300 0.099 0.000 1.120 314 R CA 0.700 56.790 56.100 -0.017 0.000 0.967 314 R CB -1.143 29.161 30.300 0.007 0.000 0.862 314 R HN 0.195 nan 8.270 nan 0.000 0.436 318 W N 2.897 124.132 121.300 -0.107 0.000 2.358 318 W HA -0.030 4.630 4.660 0.000 0.000 0.303 318 W C 1.709 178.120 176.519 -0.179 0.000 1.208 318 W CA 1.614 58.883 57.345 -0.127 0.000 1.274 318 W CB 0.138 29.516 29.460 -0.137 0.000 1.138 318 W HN -0.065 nan 8.180 nan 0.000 0.515 319 R N 0.749 121.055 120.500 -0.323 0.000 2.096 319 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 319 R C 1.923 177.995 176.300 -0.380 0.000 1.127 319 R CA 1.987 57.761 56.100 -0.544 0.000 0.968 319 R CB -0.907 29.147 30.300 -0.410 0.000 0.861 319 R HN 0.444 nan 8.270 nan 0.000 0.440 320 E N -0.900 119.174 120.200 -0.209 0.000 2.110 320 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 320 E C 1.912 178.405 176.600 -0.178 0.000 0.988 320 E CA 1.171 57.482 56.400 -0.149 0.000 0.804 320 E CB -0.146 29.526 29.700 -0.047 0.000 0.745 320 E HN 0.453 nan 8.360 nan 0.000 0.458 321 G N 1.247 109.927 108.800 -0.200 0.000 2.494 321 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 321 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 321 G C 1.635 176.383 174.900 -0.252 0.000 1.140 321 G CA 0.453 45.450 45.100 -0.171 0.000 0.801 321 G HN 0.339 nan 8.290 nan 0.000 0.536 322 I N -0.207 120.104 120.570 -0.432 0.000 3.427 322 I HA 0.270 4.439 4.170 -0.000 0.000 0.288 322 I C 1.343 177.264 176.117 -0.326 0.000 1.249 322 I CA 0.217 61.258 61.300 -0.432 0.000 1.421 322 I CB 0.091 37.660 38.000 -0.719 0.000 1.086 322 I HN 0.132 nan 8.210 nan 0.000 0.448 323 S N 1.063 116.576 115.700 -0.312 0.000 2.677 323 S HA 0.351 4.821 4.470 -0.000 0.000 0.290 323 S C 1.065 175.530 174.600 -0.226 0.000 1.124 323 S CA 0.021 58.080 58.200 -0.236 0.000 1.017 323 S CB 1.052 64.119 63.200 -0.222 0.000 1.215 323 S HN 0.350 nan 8.310 nan 0.000 0.524 324 S N -0.181 115.361 115.700 -0.263 0.000 2.593 324 S HA 0.094 4.564 4.470 -0.000 0.000 0.217 324 S C 1.554 175.939 174.600 -0.358 0.000 0.966 324 S CA 0.268 58.265 58.200 -0.338 0.000 0.914 324 S CB -0.669 62.223 63.200 -0.512 0.000 0.776 324 S HN 0.533 nan 8.310 nan 0.000 0.523 325 S N 2.567 118.101 115.700 -0.277 0.000 2.359 325 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 325 S C 2.041 176.556 174.600 -0.142 0.000 1.039 325 S CA 2.054 60.129 58.200 -0.208 0.000 1.042 325 S CB -0.957 62.157 63.200 -0.143 0.000 0.915 325 S HN 0.704 nan 8.310 nan 0.000 0.439 326 T N 1.947 116.435 114.554 -0.109 0.000 2.708 326 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 326 T C 2.330 177.007 174.700 -0.038 0.000 1.037 326 T CA 1.905 63.979 62.100 -0.043 0.000 1.146 326 T CB -0.718 68.135 68.868 -0.027 0.000 0.865 326 T HN 0.758 nan 8.240 nan 0.000 0.435 327 T N 0.184 114.692 114.554 -0.077 0.000 2.937 327 T HA 0.214 4.564 4.350 -0.000 0.000 0.260 327 T C 1.855 176.518 174.700 -0.061 0.000 1.051 327 T CA 0.539 62.605 62.100 -0.057 0.000 1.141 327 T CB -0.221 68.606 68.868 -0.069 0.000 0.879 327 T HN 0.282 nan 8.240 nan 0.000 0.459 328 L N -0.138 121.002 121.223 -0.140 0.000 2.642 328 L HA 0.480 4.820 4.340 -0.000 0.000 0.233 328 L C 1.926 178.775 176.870 -0.035 0.000 1.077 328 L CA 0.352 55.117 54.840 -0.125 0.000 0.879 328 L CB 0.069 41.926 42.059 -0.337 0.000 1.151 328 L HN 0.544 nan 8.230 nan 0.000 0.495 329 G N 1.328 110.070 108.800 -0.097 0.000 2.132 329 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.234 329 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.234 329 G C -0.032 174.924 174.900 0.092 0.000 0.989 329 G CA 0.296 45.407 45.100 0.018 0.000 0.676 329 G HN 0.369 nan 8.290 nan 0.000 0.522 330 F N -1.644 118.262 119.950 -0.073 0.000 2.773 330 F HA 0.890 5.417 4.527 -0.000 0.000 0.314 330 F C -0.683 175.077 175.800 -0.067 0.000 1.160 330 F CA -1.275 56.672 58.000 -0.088 0.000 0.920 330 F CB 0.766 39.714 39.000 -0.088 0.000 1.323 330 F HN 0.486 nan 8.300 nan 0.000 0.457 331 R N 1.057 121.590 120.500 0.055 0.000 2.680 331 R HA 0.738 5.078 4.340 -0.000 0.000 0.269 331 R C -2.104 174.236 176.300 0.067 0.000 1.026 331 R CA -1.006 55.063 56.100 -0.052 0.000 0.889 331 R CB 1.816 32.034 30.300 -0.136 0.000 1.241 331 R HN 0.757 nan 8.270 nan 0.000 0.463 332 I N 2.339 122.886 120.570 -0.038 0.000 2.496 332 I HA 0.045 4.215 4.170 -0.000 0.000 0.285 332 I C 0.986 176.996 176.117 -0.178 0.000 1.080 332 I CA -0.014 61.136 61.300 -0.250 0.000 1.404 332 I CB 1.115 38.766 38.000 -0.583 0.000 1.403 332 I HN 0.716 nan 8.210 nan 0.000 0.539 333 E N 4.111 124.210 120.200 -0.168 0.000 2.162 333 E HA 0.246 4.596 4.350 -0.000 0.000 0.193 333 E C 0.695 177.317 176.600 0.036 0.000 0.953 333 E CA 0.189 56.567 56.400 -0.037 0.000 0.849 333 E CB 0.760 30.437 29.700 -0.038 0.000 0.810 333 E HN 0.811 nan 8.360 nan 0.000 0.470 334 G N 0.550 109.268 108.800 -0.137 0.000 2.616 334 G HA2 0.552 4.512 3.960 -0.000 0.000 0.294 334 G HA3 0.552 4.512 3.960 -0.000 0.000 0.294 334 G C -1.432 173.353 174.900 -0.190 0.000 1.489 334 G CA -0.689 44.402 45.100 -0.015 0.000 0.836 334 G HN -0.036 nan 8.290 nan 0.000 0.527 335 I N 0.495 121.048 120.570 -0.028 0.000 2.582 335 I HA 0.470 4.640 4.170 -0.000 0.000 0.292 335 I C -0.352 175.790 176.117 0.043 0.000 1.066 335 I CA -0.917 60.329 61.300 -0.090 0.000 1.053 335 I CB 2.749 40.694 38.000 -0.092 0.000 1.241 335 I HN 0.542 nan 8.210 nan 0.000 0.421 336 K N 6.238 126.668 120.400 0.051 0.000 2.244 336 K HA 0.562 4.882 4.320 -0.000 0.000 0.260 336 K C -1.146 175.512 176.600 0.098 0.000 0.951 336 K CA -0.669 55.656 56.287 0.064 0.000 0.826 336 K CB 1.614 34.135 32.500 0.034 0.000 1.108 336 K HN 0.461 nan 8.250 nan 0.000 0.433 337 K N 1.998 122.444 120.400 0.077 0.000 2.123 337 K HA 0.362 4.682 4.320 -0.000 0.000 0.248 337 K C 0.742 177.352 176.600 0.016 0.000 0.969 337 K CA -0.281 56.043 56.287 0.062 0.000 0.882 337 K CB 1.532 34.075 32.500 0.071 0.000 1.080 337 K HN 0.745 nan 8.250 nan 0.000 0.441 338 A N 1.361 124.175 122.820 -0.010 0.000 2.076 338 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 338 A C 1.274 178.846 177.584 -0.021 0.000 1.160 338 A CA 2.057 54.081 52.037 -0.023 0.000 0.653 338 A CB -0.610 18.367 19.000 -0.038 0.000 0.801 338 A HN 0.877 nan 8.150 nan 0.000 0.455 339 D N -2.070 118.325 120.400 -0.008 0.000 2.363 339 D HA 0.242 4.882 4.640 -0.000 0.000 0.226 339 D C 1.191 177.490 176.300 -0.002 0.000 1.020 339 D CA 1.043 55.039 54.000 -0.008 0.000 0.892 339 D CB -0.586 40.214 40.800 0.000 0.000 0.900 339 D HN 0.755 nan 8.370 nan 0.000 0.531 340 G N -0.070 108.731 108.800 0.001 0.000 2.213 340 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.236 340 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.236 340 G C 0.438 175.343 174.900 0.009 0.000 0.991 340 G CA 0.359 45.460 45.100 0.002 0.000 0.629 340 G HN 0.867 nan 8.290 nan 0.000 0.517 341 S N -0.775 114.936 115.700 0.018 0.000 2.603 341 S HA 0.650 5.120 4.470 -0.000 0.000 0.268 341 S C 0.192 174.813 174.600 0.036 0.000 1.317 341 S CA 0.179 58.394 58.200 0.024 0.000 1.012 341 S CB 2.022 65.240 63.200 0.029 0.000 0.926 341 S HN 1.015 nan 8.310 nan 0.000 0.539 342 C N 1.454 120.776 119.300 0.035 0.000 2.797 342 C HA 0.884 5.344 4.460 -0.000 0.000 0.306 342 C C -0.051 174.971 174.990 0.054 0.000 1.207 342 C CA -0.575 58.471 59.018 0.047 0.000 1.507 342 C CB 1.750 29.506 27.740 0.028 0.000 2.028 342 C HN 0.977 nan 8.230 nan 0.000 0.475 343 S N -0.010 115.750 115.700 0.100 0.000 2.548 343 S HA 0.672 5.142 4.470 -0.000 0.000 0.276 343 S C 0.199 174.914 174.600 0.191 0.000 1.129 343 S CA -0.103 58.149 58.200 0.086 0.000 0.931 343 S CB 1.292 64.523 63.200 0.052 0.000 1.068 343 S HN 0.937 nan 8.310 nan 0.000 0.480 344 T N -0.100 114.492 114.554 0.062 0.000 3.182 344 T HA 0.258 4.608 4.350 -0.000 0.000 0.277 344 T C -0.048 174.619 174.700 -0.054 0.000 1.013 344 T CA -0.263 61.922 62.100 0.141 0.000 0.900 344 T CB -0.092 68.826 68.868 0.083 0.000 1.098 344 T HN 0.448 nan 8.240 nan 0.000 0.543 345 D N 1.047 121.144 120.400 -0.505 0.000 2.688 345 D HA 0.231 4.871 4.640 -0.000 0.000 0.228 345 D C -0.599 175.106 176.300 -0.992 0.000 1.116 345 D CA -0.950 52.695 54.000 -0.591 0.000 1.023 345 D CB -0.787 39.731 40.800 -0.470 0.000 1.100 345 D HN 0.400 nan 8.370 nan 0.000 0.487 346 F N 0.470 120.379 119.950 -0.068 0.000 2.817 346 F HA 0.270 4.797 4.527 -0.000 0.000 0.319 346 F C 1.672 177.407 175.800 -0.109 0.000 1.136 346 F CA -0.530 57.415 58.000 -0.091 0.000 1.177 346 F CB 0.501 39.435 39.000 -0.110 0.000 1.088 346 F HN -0.068 nan 8.300 nan 0.000 0.520 347 K N 0.336 120.719 120.400 -0.028 0.000 2.147 347 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 347 K C 1.692 178.194 176.600 -0.163 0.000 1.049 347 K CA 1.668 57.901 56.287 -0.090 0.000 0.936 347 K CB -0.654 31.790 32.500 -0.093 0.000 0.722 347 K HN 0.289 nan 8.250 nan 0.000 0.446 348 T N -2.944 111.535 114.554 -0.125 0.000 3.215 348 T HA 0.166 4.516 4.350 -0.000 0.000 0.271 348 T C 0.113 174.758 174.700 -0.091 0.000 1.012 348 T CA -0.569 61.445 62.100 -0.144 0.000 0.899 348 T CB -0.044 68.752 68.868 -0.120 0.000 1.089 348 T HN -0.202 nan 8.240 nan 0.000 0.552 349 T N 2.710 117.236 114.554 -0.047 0.000 2.743 349 T HA 0.346 4.696 4.350 -0.000 0.000 0.290 349 T C 0.846 175.499 174.700 -0.078 0.000 0.908 349 T CA -0.327 61.766 62.100 -0.012 0.000 1.092 349 T CB 1.255 70.177 68.868 0.090 0.000 0.882 349 T HN 0.459 nan 8.240 nan 0.000 0.531 350 R N 2.504 122.953 120.500 -0.084 0.000 2.622 350 R HA 0.148 4.488 4.340 -0.000 0.000 0.180 350 R C 1.156 177.393 176.300 -0.106 0.000 0.813 350 R CA 0.107 56.132 56.100 -0.124 0.000 1.049 350 R CB 0.202 30.430 30.300 -0.120 0.000 1.438 350 R HN 0.606 nan 8.270 nan 0.000 0.636 351 S N 0.155 115.819 115.700 -0.060 0.000 2.593 351 S HA 0.073 4.543 4.470 -0.000 0.000 0.269 351 S C 0.932 175.521 174.600 -0.019 0.000 1.334 351 S CA -0.509 57.668 58.200 -0.038 0.000 1.015 351 S CB 1.572 64.761 63.200 -0.017 0.000 0.912 351 S HN 0.430 nan 8.310 nan 0.000 0.541 352 R N 0.575 121.074 120.500 -0.002 0.000 2.091 352 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 352 R C 1.761 178.096 176.300 0.058 0.000 1.136 352 R CA 1.635 57.757 56.100 0.037 0.000 0.959 352 R CB -0.275 30.047 30.300 0.037 0.000 0.856 352 R HN 0.763 nan 8.270 nan 0.000 0.437 353 E N 0.617 120.841 120.200 0.040 0.000 2.072 353 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 353 E C 2.021 178.656 176.600 0.057 0.000 0.985 353 E CA 1.193 57.621 56.400 0.047 0.000 0.801 353 E CB -0.126 29.593 29.700 0.032 0.000 0.750 353 E HN 0.514 nan 8.360 nan 0.000 0.452 354 Q N 0.184 120.010 119.800 0.043 0.000 2.084 354 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 354 Q C 2.343 178.388 176.000 0.075 0.000 0.978 354 Q CA 1.325 57.157 55.803 0.048 0.000 0.844 354 Q CB -0.013 28.740 28.738 0.024 0.000 0.898 354 Q HN 0.104 nan 8.270 nan 0.000 0.426 355 V N 1.162 121.129 119.914 0.088 0.000 2.307 355 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 355 V C 2.214 178.454 176.094 0.244 0.000 1.045 355 V CA 1.567 63.965 62.300 0.165 0.000 1.024 355 V CB -0.545 31.426 31.823 0.248 0.000 0.651 355 V HN 0.378 nan 8.190 nan 0.000 0.449 356 L N -0.110 121.229 121.223 0.194 0.000 2.043 356 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 356 L C 2.754 179.727 176.870 0.171 0.000 1.075 356 L CA 1.933 56.879 54.840 0.177 0.000 0.752 356 L CB -0.320 41.800 42.059 0.101 0.000 0.891 356 L HN 0.196 nan 8.230 nan 0.000 0.432 357 R N -1.132 119.441 120.500 0.121 0.000 2.115 357 R HA -0.097 4.243 4.340 -0.000 0.000 0.230 357 R C 2.118 178.478 176.300 0.100 0.000 1.111 357 R CA 1.360 57.521 56.100 0.101 0.000 0.976 357 R CB -0.356 29.991 30.300 0.077 0.000 0.870 357 R HN 0.322 nan 8.270 nan 0.000 0.445 358 V N 0.398 120.354 119.914 0.070 0.000 2.343 358 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 358 V C 1.884 177.924 176.094 -0.091 0.000 1.051 358 V CA 1.707 63.986 62.300 -0.034 0.000 1.036 358 V CB -0.480 31.220 31.823 -0.205 0.000 0.654 358 V HN 0.146 nan 8.190 nan 0.000 0.451 359 F N 0.482 120.421 119.950 -0.019 0.000 2.186 359 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 359 F C 2.497 178.360 175.800 0.104 0.000 1.090 359 F CA 1.883 59.889 58.000 0.010 0.000 1.307 359 F CB -0.319 38.630 39.000 -0.086 0.000 1.019 359 F HN 0.201 nan 8.300 nan 0.000 0.489 360 E N 0.322 120.673 120.200 0.252 0.000 2.058 360 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 360 E C 2.187 178.873 176.600 0.143 0.000 0.997 360 E CA 1.554 58.053 56.400 0.164 0.000 0.801 360 E CB -0.231 29.540 29.700 0.118 0.000 0.746 360 E HN 0.520 nan 8.360 nan 0.000 0.450 361 E N -0.698 119.586 120.200 0.141 0.000 2.150 361 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 361 E C 1.856 178.565 176.600 0.182 0.000 0.985 361 E CA 0.754 57.234 56.400 0.133 0.000 0.814 361 E CB -0.177 29.600 29.700 0.127 0.000 0.752 361 E HN 0.292 nan 8.360 nan 0.000 0.466 362 F N 1.050 121.021 119.950 0.035 0.000 2.113 362 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 362 F C 2.066 178.007 175.800 0.236 0.000 1.103 362 F CA 1.621 59.667 58.000 0.076 0.000 1.248 362 F CB -0.440 38.517 39.000 -0.072 0.000 0.999 362 F HN 0.003 nan 8.300 nan 0.000 0.475 363 V N -1.457 118.476 119.914 0.032 0.000 3.406 363 V HA 0.039 4.159 4.120 -0.000 0.000 0.263 363 V C 0.765 176.779 176.094 -0.132 0.000 1.172 363 V CA 0.777 62.949 62.300 -0.212 0.000 1.140 363 V CB -0.998 30.784 31.823 -0.068 0.000 0.784 363 V HN 0.541 nan 8.190 nan 0.000 0.467 364 Q N 0.676 120.470 119.800 -0.010 0.000 2.451 364 Q HA -0.241 4.099 4.340 -0.000 0.000 0.305 364 Q C 1.187 177.186 176.000 -0.002 0.000 1.345 364 Q CA 0.641 56.450 55.803 0.010 0.000 0.854 364 Q CB -2.231 26.517 28.738 0.017 0.000 1.162 364 Q HN 1.451 nan 8.270 nan 0.000 0.440 365 G N 0.240 109.040 108.800 -0.000 0.000 2.168 365 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.263 365 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.263 365 G C -0.153 174.738 174.900 -0.015 0.000 0.977 365 G CA 0.289 45.389 45.100 0.000 0.000 0.659 365 G HN 0.556 nan 8.290 nan 0.000 0.533 366 D N 0.649 121.021 120.400 -0.047 0.000 2.383 366 D HA 0.366 5.006 4.640 -0.000 0.000 0.245 366 D C 1.470 177.728 176.300 -0.069 0.000 1.263 366 D CA -0.159 53.817 54.000 -0.040 0.000 0.936 366 D CB 0.422 41.170 40.800 -0.086 0.000 1.053 366 D HN 0.456 nan 8.370 nan 0.000 0.507 367 E N 2.133 122.302 120.200 -0.053 0.000 2.150 367 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 367 E C 1.554 178.103 176.600 -0.085 0.000 0.985 367 E CA 0.725 57.089 56.400 -0.061 0.000 0.814 367 E CB 0.160 29.827 29.700 -0.054 0.000 0.752 367 E HN 0.639 nan 8.360 nan 0.000 0.466 368 E N 0.472 120.605 120.200 -0.111 0.000 2.047 368 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 368 E C 1.924 178.441 176.600 -0.138 0.000 0.987 368 E CA 1.129 57.448 56.400 -0.134 0.000 0.799 368 E CB 0.085 29.654 29.700 -0.219 0.000 0.752 368 E HN 0.070 nan 8.360 nan 0.000 0.449 369 V N 1.214 121.025 119.914 -0.171 0.000 2.287 369 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 369 V C 2.455 178.313 176.094 -0.393 0.000 1.053 369 V CA 1.682 63.754 62.300 -0.379 0.000 1.027 369 V CB -0.516 30.964 31.823 -0.571 0.000 0.646 369 V HN 0.371 nan 8.190 nan 0.000 0.447 370 L N 0.229 121.349 121.223 -0.172 0.000 2.046 370 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 370 L C 2.553 179.438 176.870 0.026 0.000 1.077 370 L CA 2.118 56.966 54.840 0.013 0.000 0.747 370 L CB -0.801 41.270 42.059 0.019 0.000 0.896 370 L HN 0.238 nan 8.230 nan 0.000 0.432 371 R N -0.754 119.725 120.500 -0.036 0.000 2.081 371 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 371 R C 2.428 178.718 176.300 -0.018 0.000 1.131 371 R CA 1.459 57.543 56.100 -0.027 0.000 0.960 371 R CB -0.161 30.109 30.300 -0.050 0.000 0.856 371 R HN 0.321 nan 8.270 nan 0.000 0.436 372 R N -0.864 119.602 120.500 -0.057 0.000 2.081 372 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 372 R C 2.191 178.520 176.300 0.047 0.000 1.131 372 R CA 1.616 57.686 56.100 -0.049 0.000 0.960 372 R CB -0.408 29.827 30.300 -0.108 0.000 0.856 372 R HN 0.266 nan 8.270 nan 0.000 0.436 373 Y N 0.998 121.314 120.300 0.026 0.000 2.128 373 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 373 Y C 2.201 178.104 175.900 0.004 0.000 1.154 373 Y CA 0.883 59.024 58.100 0.069 0.000 1.149 373 Y CB -0.671 37.919 38.460 0.216 0.000 0.976 373 Y HN 0.009 nan 8.280 nan 0.000 0.505 374 L N -0.324 120.993 121.223 0.156 0.000 2.046 374 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 374 L C 2.109 178.980 176.870 0.003 0.000 1.077 374 L CA 1.212 56.078 54.840 0.043 0.000 0.747 374 L CB -0.474 41.592 42.059 0.011 0.000 0.896 374 L HN 0.197 nan 8.230 nan 0.000 0.432 375 N N -0.170 118.530 118.700 -0.001 0.000 2.120 375 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 375 N C 1.924 177.405 175.510 -0.049 0.000 1.024 375 N CA 0.991 54.024 53.050 -0.029 0.000 0.852 375 N CB -0.269 38.197 38.487 -0.034 0.000 1.003 375 N HN 0.151 nan 8.380 nan 0.000 0.424 376 R N 1.229 121.699 120.500 -0.049 0.000 2.075 376 R HA 0.106 4.446 4.340 -0.000 0.000 0.232 376 R C 2.068 178.291 176.300 -0.129 0.000 1.126 376 R CA 0.987 57.022 56.100 -0.108 0.000 0.963 376 R CB -0.740 29.479 30.300 -0.136 0.000 0.858 376 R HN 0.212 nan 8.270 nan 0.000 0.435 377 L N 0.248 121.409 121.223 -0.102 0.000 2.093 377 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 377 L C 2.463 179.279 176.870 -0.090 0.000 1.085 377 L CA 1.097 55.865 54.840 -0.120 0.000 0.755 377 L CB -0.478 41.522 42.059 -0.099 0.000 0.904 377 L HN 0.276 nan 8.230 nan 0.000 0.435 378 Q N -0.233 119.527 119.800 -0.067 0.000 2.079 378 Q HA -0.243 4.097 4.340 -0.000 0.000 0.200 378 Q C 2.129 178.094 176.000 -0.058 0.000 0.974 378 Q CA 1.399 57.171 55.803 -0.052 0.000 0.840 378 Q CB -0.273 28.441 28.738 -0.040 0.000 0.898 378 Q HN 0.520 nan 8.270 nan 0.000 0.430 379 Q N 0.612 120.370 119.800 -0.071 0.000 2.079 379 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 379 Q C 2.119 178.063 176.000 -0.092 0.000 0.974 379 Q CA 0.835 56.593 55.803 -0.075 0.000 0.840 379 Q CB -0.083 28.606 28.738 -0.081 0.000 0.898 379 Q HN 0.397 nan 8.270 nan 0.000 0.430 380 I N 0.473 120.972 120.570 -0.119 0.000 2.179 380 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 380 I C 2.846 178.882 176.117 -0.134 0.000 1.088 380 I CA 1.388 62.603 61.300 -0.141 0.000 1.357 380 I CB -0.338 37.563 38.000 -0.165 0.000 1.051 380 I HN 0.206 nan 8.210 nan 0.000 0.409 381 R N 1.114 121.555 120.500 -0.097 0.000 2.083 381 R HA -0.217 4.123 4.340 -0.000 0.000 0.237 381 R C 1.899 178.165 176.300 -0.056 0.000 1.137 381 R CA 2.187 58.245 56.100 -0.070 0.000 0.951 381 R CB -0.236 30.047 30.300 -0.028 0.000 0.851 381 R HN 0.284 nan 8.270 nan 0.000 0.434 382 D N -0.498 119.876 120.400 -0.044 0.000 2.149 382 D HA -0.138 4.501 4.640 -0.000 0.000 0.198 382 D C 1.732 178.014 176.300 -0.031 0.000 0.990 382 D CA 1.873 55.858 54.000 -0.025 0.000 0.839 382 D CB -0.358 40.427 40.800 -0.026 0.000 0.948 382 D HN 0.335 nan 8.370 nan 0.000 0.460 383 T N 0.803 115.319 114.554 -0.063 0.000 2.857 383 T HA 0.020 4.370 4.350 -0.000 0.000 0.266 383 T C 2.248 176.899 174.700 -0.082 0.000 1.048 383 T CA 0.246 62.307 62.100 -0.064 0.000 1.139 383 T CB -0.129 68.687 68.868 -0.087 0.000 0.874 383 T HN 0.103 nan 8.240 nan 0.000 0.455 384 L N 0.811 121.923 121.223 -0.186 0.000 2.046 384 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 384 L C 2.582 179.450 176.870 -0.004 0.000 1.077 384 L CA 1.424 56.038 54.840 -0.376 0.000 0.747 384 L CB -0.473 41.101 42.059 -0.809 0.000 0.896 384 L HN 0.313 nan 8.230 nan 0.000 0.432 385 E N -0.676 119.552 120.200 0.047 0.000 2.418 385 E HA -0.123 4.227 4.350 -0.000 0.000 0.197 385 E C 1.745 178.423 176.600 0.131 0.000 1.026 385 E CA 1.058 57.545 56.400 0.145 0.000 0.862 385 E CB 0.272 30.030 29.700 0.096 0.000 0.799 385 E HN 0.514 nan 8.360 nan 0.000 0.518 386 V N -2.779 117.192 119.914 0.095 0.000 3.605 386 V HA 0.173 4.293 4.120 -0.000 0.000 0.284 386 V C 0.770 176.930 176.094 0.109 0.000 1.386 386 V CA -0.428 61.923 62.300 0.086 0.000 1.053 386 V CB 0.878 32.731 31.823 0.049 0.000 0.857 386 V HN -0.010 nan 8.190 nan 0.000 0.436 387 S N 1.488 117.273 115.700 0.141 0.000 2.525 387 S HA 0.079 4.549 4.470 -0.000 0.000 0.285 387 S C 1.218 175.953 174.600 0.226 0.000 1.283 387 S CA -0.071 58.235 58.200 0.176 0.000 1.072 387 S CB 0.542 63.870 63.200 0.214 0.000 0.867 387 S HN 0.562 nan 8.310 nan 0.000 0.492 388 E N 4.058 124.367 120.200 0.181 0.000 2.077 388 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 388 E C 1.421 178.163 176.600 0.236 0.000 0.989 388 E CA 1.142 57.640 56.400 0.164 0.000 0.800 388 E CB -0.354 29.421 29.700 0.126 0.000 0.746 388 E HN 0.913 nan 8.360 nan 0.000 0.452 389 F N 0.694 120.742 119.950 0.164 0.000 2.095 389 F HA -0.243 4.283 4.527 -0.000 0.000 0.298 389 F C 2.210 178.268 175.800 0.430 0.000 1.104 389 F CA 1.284 59.447 58.000 0.272 0.000 1.232 389 F CB -0.331 38.699 39.000 0.051 0.000 0.987 389 F HN -0.035 nan 8.300 nan 0.000 0.475 390 F N 2.262 122.381 119.950 0.282 0.000 2.186 390 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 390 F C 2.707 178.652 175.800 0.242 0.000 1.090 390 F CA 1.907 60.019 58.000 0.187 0.000 1.307 390 F CB -0.648 38.432 39.000 0.133 0.000 1.019 390 F HN 0.059 nan 8.300 nan 0.000 0.489 391 R N 0.148 120.743 120.500 0.159 0.000 2.148 391 R HA -0.045 4.295 4.340 -0.000 0.000 0.223 391 R C 1.701 177.906 176.300 -0.158 0.000 1.088 391 R CA 1.353 57.431 56.100 -0.036 0.000 0.985 391 R CB -0.586 29.724 30.300 0.017 0.000 0.880 391 R HN 0.219 nan 8.270 nan 0.000 0.451 392 R N -0.244 120.152 120.500 -0.173 0.000 2.334 392 R HA 0.173 4.513 4.340 -0.000 0.000 0.216 392 R C -0.492 175.416 176.300 -0.654 0.000 0.905 392 R CA 0.100 55.976 56.100 -0.373 0.000 1.064 392 R CB 0.299 30.351 30.300 -0.413 0.000 1.046 392 R HN 0.335 nan 8.270 nan 0.000 0.508 393 H N -0.507 118.373 119.070 -0.316 0.000 2.717 393 H HA 0.172 4.728 4.556 -0.000 0.000 0.366 393 H C -1.094 174.154 175.328 -0.134 0.000 1.132 393 H CA -0.800 55.063 56.048 -0.308 0.000 1.180 393 H CB 1.759 31.117 29.762 -0.674 0.000 1.678 393 H HN -0.059 nan 8.280 nan 0.000 0.537 394 E N 2.644 122.886 120.200 0.069 0.000 2.152 394 E HA 0.258 4.608 4.350 -0.000 0.000 0.285 394 E C -0.969 175.705 176.600 0.123 0.000 1.043 394 E CA -0.508 55.951 56.400 0.099 0.000 0.839 394 E CB 0.611 30.352 29.700 0.068 0.000 1.069 394 E HN 0.318 nan 8.360 nan 0.000 0.399 395 V N 7.387 127.364 119.914 0.106 0.000 2.277 395 V HA 0.284 4.404 4.120 -0.000 0.000 0.269 395 V C -0.050 176.172 176.094 0.213 0.000 1.036 395 V CA -0.532 61.887 62.300 0.198 0.000 0.821 395 V CB 0.301 32.226 31.823 0.171 0.000 1.052 395 V HN 0.632 nan 8.190 nan 0.000 0.462 396 I N 3.040 123.700 120.570 0.150 0.000 2.569 396 I HA 0.581 4.751 4.170 -0.000 0.000 0.296 396 I C 1.178 177.343 176.117 0.081 0.000 1.028 396 I CA 0.046 61.387 61.300 0.068 0.000 1.082 396 I CB 1.451 39.440 38.000 -0.018 0.000 1.264 396 I HN 0.728 nan 8.210 nan 0.000 0.429 397 G N 4.312 113.141 108.800 0.049 0.000 2.162 397 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 397 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 397 G C 0.342 175.267 174.900 0.042 0.000 0.976 397 G CA 0.598 45.727 45.100 0.048 0.000 0.655 397 G HN 0.839 nan 8.290 nan 0.000 0.533 398 S N -0.909 114.821 115.700 0.051 0.000 2.669 398 S HA 0.827 5.297 4.470 -0.000 0.000 0.270 398 S C 0.154 174.755 174.600 0.002 0.000 1.225 398 S CA 0.463 58.639 58.200 -0.040 0.000 0.991 398 S CB 2.232 65.400 63.200 -0.053 0.000 0.987 398 S HN 0.767 nan 8.310 nan 0.000 0.552 399 S N 0.171 115.844 115.700 -0.045 0.000 2.599 399 S HA 0.556 5.026 4.470 -0.000 0.000 0.294 399 S C -0.887 173.704 174.600 -0.015 0.000 1.094 399 S CA -0.814 57.382 58.200 -0.008 0.000 0.931 399 S CB 0.942 64.150 63.200 0.012 0.000 1.093 399 S HN 0.665 nan 8.310 nan 0.000 0.488 400 L N 2.431 123.643 121.223 -0.018 0.000 2.264 400 L HA 0.488 4.827 4.340 -0.000 0.000 0.289 400 L C -0.889 175.940 176.870 -0.068 0.000 1.044 400 L CA -0.611 54.160 54.840 -0.114 0.000 0.807 400 L CB 0.945 42.863 42.059 -0.235 0.000 1.192 400 L HN 0.415 nan 8.230 nan 0.000 0.425 401 L N 4.490 125.661 121.223 -0.087 0.000 2.265 401 L HA 0.451 4.791 4.340 -0.000 0.000 0.289 401 L C -0.866 175.998 176.870 -0.011 0.000 1.033 401 L CA 0.270 55.121 54.840 0.018 0.000 0.814 401 L CB 0.525 42.584 42.059 -0.000 0.000 1.203 401 L HN 0.213 nan 8.230 nan 0.000 0.423 402 F N 4.768 124.707 119.950 -0.017 0.000 2.410 402 F HA 0.567 5.093 4.527 -0.000 0.000 0.349 402 F C -0.007 175.956 175.800 0.272 0.000 1.117 402 F CA -0.514 57.496 58.000 0.017 0.000 1.104 402 F CB 1.452 40.327 39.000 -0.208 0.000 1.122 402 F HN 0.097 nan 8.300 nan 0.000 0.483 403 V N 3.238 123.461 119.914 0.515 0.000 2.588 403 V HA 0.512 4.632 4.120 -0.000 0.000 0.304 403 V C -0.795 175.424 176.094 0.209 0.000 1.042 403 V CA -0.792 61.577 62.300 0.116 0.000 0.877 403 V CB 1.750 33.315 31.823 -0.431 0.000 0.996 403 V HN 0.891 nan 8.190 nan 0.000 0.425 404 H N 1.284 120.398 119.070 0.072 0.000 2.990 404 H HA 0.931 5.487 4.556 0.000 0.000 0.343 404 H C -1.395 174.029 175.328 0.160 0.000 1.270 404 H CA -0.930 55.205 56.048 0.145 0.000 1.118 404 H CB 1.979 31.720 29.762 -0.036 0.000 1.861 404 H HN 0.609 nan 8.280 nan 0.000 0.544 405 D N -1.511 119.151 120.400 0.436 0.000 2.614 405 D HA 0.069 4.709 4.640 -0.000 0.000 0.264 405 D C 0.957 177.370 176.300 0.189 0.000 1.092 405 D CA -0.679 53.509 54.000 0.314 0.000 1.071 405 D CB 0.139 41.186 40.800 0.412 0.000 1.443 405 D HN 0.874 nan 8.370 nan 0.000 0.528 406 H N -0.926 118.136 119.070 -0.014 0.000 2.521 406 H HA 0.010 4.566 4.556 -0.000 0.000 0.286 406 H C 0.770 175.855 175.328 -0.406 0.000 1.034 406 H CA 0.648 56.597 56.048 -0.165 0.000 1.278 406 H CB -0.848 28.860 29.762 -0.091 0.000 1.386 406 H HN 0.319 nan 8.280 nan 0.000 0.567 407 C N 1.739 120.555 119.300 -0.806 0.000 2.576 407 C HA 0.059 4.519 4.460 -0.000 0.000 0.267 407 C C 0.555 175.379 174.990 -0.276 0.000 1.364 407 C CA 0.340 59.010 59.018 -0.579 0.000 1.723 407 C CB -1.648 25.879 27.740 -0.356 0.000 1.778 407 C HN 0.784 nan 8.230 nan 0.000 0.572 408 H N -1.361 117.666 119.070 -0.072 0.000 3.428 408 H HA -0.137 4.419 4.556 -0.000 0.000 0.204 408 H C 0.353 175.659 175.328 -0.036 0.000 1.078 408 H CA 0.781 56.791 56.048 -0.062 0.000 1.183 408 H CB -1.683 28.021 29.762 -0.096 0.000 1.132 408 H HN 0.623 nan 8.280 nan 0.000 0.323 409 R N 1.180 121.732 120.500 0.086 0.000 2.570 409 R HA 0.510 4.850 4.340 -0.000 0.000 0.277 409 R C 0.471 176.952 176.300 0.301 0.000 1.039 409 R CA 0.870 57.014 56.100 0.074 0.000 1.065 409 R CB 0.749 30.939 30.300 -0.183 0.000 0.964 409 R HN 0.326 nan 8.270 nan 0.000 0.428 410 A N 1.496 124.448 122.820 0.220 0.000 2.455 410 A HA 0.755 5.075 4.320 -0.000 0.000 0.300 410 A C -0.626 177.122 177.584 0.275 0.000 1.040 410 A CA -0.464 51.706 52.037 0.223 0.000 0.697 410 A CB 2.249 21.055 19.000 -0.323 0.000 1.265 410 A HN 0.756 nan 8.150 nan 0.000 0.407 411 G N -0.382 108.661 108.800 0.404 0.000 2.660 411 G HA2 0.663 4.623 3.960 -0.000 0.000 0.294 411 G HA3 0.663 4.623 3.960 -0.000 0.000 0.294 411 G C -1.621 173.112 174.900 -0.278 0.000 1.369 411 G CA -0.606 44.366 45.100 -0.214 0.000 0.912 411 G HN 1.245 nan 8.290 nan 0.000 0.479 412 V N 0.548 119.972 119.914 -0.818 0.000 2.686 412 V HA 0.680 4.800 4.120 -0.000 0.000 0.306 412 V C -1.087 174.525 176.094 -0.802 0.000 1.065 412 V CA -0.739 61.169 62.300 -0.652 0.000 0.894 412 V CB 1.977 33.359 31.823 -0.734 0.000 1.004 412 V HN 0.759 nan 8.190 nan 0.000 0.424 413 W N 3.278 124.425 121.300 -0.256 0.000 3.032 413 W HA 0.616 5.276 4.660 -0.000 0.000 0.335 413 W C -1.194 175.209 176.519 -0.193 0.000 1.154 413 W CA -0.934 56.290 57.345 -0.200 0.000 1.204 413 W CB 2.232 31.556 29.460 -0.226 0.000 1.416 413 W HN 0.373 nan 8.180 nan 0.000 0.521 414 L N 3.854 125.167 121.223 0.150 0.000 2.410 414 L HA 0.308 4.647 4.340 -0.000 0.000 0.273 414 L C 0.432 177.364 176.870 0.105 0.000 1.152 414 L CA 0.313 55.236 54.840 0.138 0.000 0.855 414 L CB 0.047 42.285 42.059 0.299 0.000 1.129 414 L HN 0.232 nan 8.230 nan 0.000 0.463 415 I N -1.503 118.957 120.570 -0.183 0.000 3.191 415 I HA 0.667 4.837 4.170 -0.000 0.000 0.313 415 I C -0.991 174.762 176.117 -0.606 0.000 1.193 415 I CA -1.113 60.036 61.300 -0.252 0.000 0.968 415 I CB 2.126 40.111 38.000 -0.025 0.000 1.262 415 I HN 0.433 nan 8.210 nan 0.000 0.456 416 D N 1.703 121.882 120.400 -0.369 0.000 3.830 416 D HA -0.198 4.442 4.640 -0.000 0.000 0.247 416 D C -0.972 175.076 176.300 -0.420 0.000 1.073 416 D CA 0.703 54.602 54.000 -0.168 0.000 1.116 416 D CB -0.790 40.091 40.800 0.135 0.000 0.909 416 D HN 0.575 nan 8.370 nan 0.000 0.418 417 F N 0.290 120.308 119.950 0.114 0.000 2.668 417 F HA 0.387 4.914 4.527 -0.000 0.000 0.297 417 F C 2.272 178.138 175.800 0.111 0.000 1.124 417 F CA 0.099 58.164 58.000 0.108 0.000 1.353 417 F CB 0.576 39.602 39.000 0.044 0.000 0.992 417 F HN 0.350 nan 8.300 nan 0.000 0.524 418 G N 0.157 109.065 108.800 0.180 0.000 2.498 418 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 418 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 418 G C 1.445 176.436 174.900 0.153 0.000 1.119 418 G CA 0.535 45.726 45.100 0.151 0.000 0.766 418 G HN 0.286 nan 8.290 nan 0.000 0.552 419 K N 0.113 120.610 120.400 0.162 0.000 2.592 419 K HA 0.140 4.460 4.320 -0.000 0.000 0.203 419 K C -0.439 176.265 176.600 0.172 0.000 1.070 419 K CA -0.098 56.274 56.287 0.142 0.000 1.062 419 K CB 1.100 33.665 32.500 0.107 0.000 0.814 419 K HN 0.004 nan 8.250 nan 0.000 0.502 420 T N 2.178 116.886 114.554 0.255 0.000 2.744 420 T HA 0.191 4.541 4.350 -0.000 0.000 0.291 420 T C 0.021 174.903 174.700 0.302 0.000 0.957 420 T CA -0.180 62.106 62.100 0.311 0.000 1.002 420 T CB 1.170 70.339 68.868 0.502 0.000 0.919 420 T HN 0.254 nan 8.240 nan 0.000 0.468 421 T N 1.857 116.560 114.554 0.248 0.000 2.909 421 T HA 0.651 5.001 4.350 -0.000 0.000 0.299 421 T C -3.219 171.613 174.700 0.220 0.000 1.073 421 T CA -2.560 59.670 62.100 0.217 0.000 0.999 421 T CB 2.009 70.938 68.868 0.102 0.000 1.098 421 T HN 0.119 nan 8.240 nan 0.000 0.477 422 P HA 0.224 nan 4.420 nan 0.000 0.271 422 P C 0.050 177.255 177.300 -0.158 0.000 1.216 422 P CA -0.637 62.350 63.100 -0.188 0.000 0.776 422 P CB 0.503 32.093 31.700 -0.183 0.000 0.881 423 L N 4.201 125.286 121.223 -0.231 0.000 2.452 423 L HA 0.189 4.529 4.340 -0.000 0.000 0.267 423 L C -1.682 175.110 176.870 -0.130 0.000 1.188 423 L CA -1.348 53.404 54.840 -0.147 0.000 0.821 423 L CB -0.468 41.494 42.059 -0.161 0.000 1.102 423 L HN 0.229 nan 8.230 nan 0.000 0.470 424 P HA -0.081 nan 4.420 nan 0.000 0.267 424 P C -0.597 176.660 177.300 -0.071 0.000 1.195 424 P CA -0.175 62.886 63.100 -0.065 0.000 0.773 424 P CB 0.270 31.943 31.700 -0.045 0.000 0.837 425 D N 1.098 121.465 120.400 -0.055 0.000 2.658 425 D HA 0.037 4.677 4.640 -0.000 0.000 0.230 425 D C 1.585 177.853 176.300 -0.053 0.000 1.118 425 D CA 2.238 56.208 54.000 -0.050 0.000 0.848 425 D CB -0.314 40.467 40.800 -0.032 0.000 1.160 425 D HN 0.635 nan 8.370 nan 0.000 0.497 426 G N 3.386 112.150 108.800 -0.060 0.000 2.435 426 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.245 426 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.245 426 G C 0.517 175.375 174.900 -0.070 0.000 1.073 426 G CA 0.583 45.650 45.100 -0.055 0.000 0.638 426 G HN 0.730 nan 8.290 nan 0.000 0.521 427 Q N 0.990 120.744 119.800 -0.077 0.000 2.315 427 Q HA 0.405 4.745 4.340 -0.000 0.000 0.289 427 Q C 0.410 176.339 176.000 -0.117 0.000 1.044 427 Q CA 0.608 56.361 55.803 -0.084 0.000 0.920 427 Q CB 0.250 28.943 28.738 -0.075 0.000 1.214 427 Q HN 0.921 nan 8.270 nan 0.000 0.392 428 I N 0.561 121.057 120.570 -0.123 0.000 3.002 428 I HA 0.540 4.709 4.170 -0.000 0.000 0.310 428 I C -1.436 174.550 176.117 -0.219 0.000 1.087 428 I CA -0.959 60.238 61.300 -0.171 0.000 1.017 428 I CB 1.466 39.383 38.000 -0.137 0.000 1.226 428 I HN 0.438 nan 8.210 nan 0.000 0.443 429 L N 2.408 123.404 121.223 -0.377 0.000 2.334 429 L HA 0.470 4.810 4.340 -0.000 0.000 0.276 429 L C 0.200 176.708 176.870 -0.604 0.000 1.014 429 L CA -0.623 53.907 54.840 -0.516 0.000 0.815 429 L CB 1.752 43.342 42.059 -0.780 0.000 1.268 429 L HN 0.850 nan 8.230 nan 0.000 0.428 430 D N -0.262 119.934 120.400 -0.341 0.000 2.348 430 D HA -0.139 4.501 4.640 -0.000 0.000 0.211 430 D C 0.733 176.992 176.300 -0.069 0.000 0.998 430 D CA 0.244 54.139 54.000 -0.175 0.000 0.873 430 D CB 0.035 40.807 40.800 -0.047 0.000 0.925 430 D HN 0.594 nan 8.370 nan 0.000 0.524 431 H N -0.665 118.414 119.070 0.014 0.000 3.080 431 H HA -0.144 4.412 4.556 -0.000 0.000 0.254 431 H C 0.861 176.286 175.328 0.163 0.000 1.179 431 H CA 1.238 57.336 56.048 0.083 0.000 1.144 431 H CB -1.388 28.439 29.762 0.108 0.000 1.261 431 H HN 0.417 nan 8.280 nan 0.000 0.333 432 R N 0.064 120.680 120.500 0.193 0.000 2.350 432 R HA 0.097 4.437 4.340 -0.000 0.000 0.199 432 R C 1.069 177.441 176.300 0.119 0.000 0.876 432 R CA 0.232 56.429 56.100 0.162 0.000 1.062 432 R CB 0.816 31.195 30.300 0.131 0.000 1.263 432 R HN 0.271 nan 8.270 nan 0.000 0.641 433 R N 2.707 123.260 120.500 0.088 0.000 2.694 433 R HA 0.211 4.551 4.340 -0.000 0.000 0.268 433 R C -2.560 173.796 176.300 0.093 0.000 1.061 433 R CA -1.407 54.734 56.100 0.067 0.000 1.133 433 R CB -0.512 29.808 30.300 0.034 0.000 1.020 433 R HN -0.221 nan 8.270 nan 0.000 0.475 434 P HA -0.087 nan 4.420 nan 0.000 0.269 434 P C -1.260 176.122 177.300 0.138 0.000 1.209 434 P CA -0.240 62.924 63.100 0.108 0.000 0.776 434 P CB 0.313 32.049 31.700 0.060 0.000 0.876 435 W N 3.647 124.958 121.300 0.018 0.000 2.303 435 W HA 0.245 4.905 4.660 -0.000 0.000 0.318 435 W C -0.230 176.300 176.519 0.019 0.000 1.362 435 W CA -0.024 57.329 57.345 0.013 0.000 1.234 435 W CB 0.293 29.754 29.460 0.002 0.000 1.248 435 W HN 0.356 nan 8.180 nan 0.000 0.546 436 E N 5.125 124.823 120.200 -0.837 0.000 2.255 436 E HA 0.090 4.440 4.350 -0.000 0.000 0.256 436 E C -0.760 175.206 176.600 -1.058 0.000 0.887 436 E CA -0.696 55.176 56.400 -0.881 0.000 0.782 436 E CB 0.827 30.297 29.700 -0.383 0.000 1.214 436 E HN 0.542 nan 8.360 nan 0.000 0.417 437 E N 2.889 122.259 120.200 -1.384 0.000 3.056 437 E HA -0.127 4.222 4.350 -0.000 0.000 0.264 437 E C 0.722 177.189 176.600 -0.220 0.000 0.899 437 E CA 1.914 57.966 56.400 -0.580 0.000 0.966 437 E CB 0.070 29.621 29.700 -0.248 0.000 0.913 437 E HN 0.864 nan 8.360 nan 0.000 0.522 438 G N 4.036 112.832 108.800 -0.006 0.000 2.376 438 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.208 438 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.208 438 G C 0.717 175.628 174.900 0.019 0.000 1.032 438 G CA 0.323 45.425 45.100 0.003 0.000 0.641 438 G HN 0.678 nan 8.290 nan 0.000 0.503 439 N N 1.029 119.722 118.700 -0.012 0.000 2.398 439 N HA 0.147 4.887 4.740 -0.000 0.000 0.188 439 N C 1.192 176.762 175.510 0.099 0.000 1.122 439 N CA 0.843 53.901 53.050 0.013 0.000 0.866 439 N CB -0.302 38.166 38.487 -0.032 0.000 0.970 439 N HN 0.679 nan 8.380 nan 0.000 0.462 440 R N -0.848 119.789 120.500 0.228 0.000 3.946 440 R HA -0.133 4.207 4.340 -0.000 0.000 0.329 440 R C -0.951 175.480 176.300 0.218 0.000 1.209 440 R CA 0.884 57.122 56.100 0.230 0.000 0.909 440 R CB -1.528 28.832 30.300 0.101 0.000 1.355 440 R HN 0.405 nan 8.270 nan 0.000 0.539 441 E N 1.075 121.470 120.200 0.325 0.000 2.338 441 E HA -0.002 4.348 4.350 -0.000 0.000 0.272 441 E C 0.708 177.457 176.600 0.249 0.000 1.029 441 E CA 0.322 56.865 56.400 0.239 0.000 0.872 441 E CB 0.831 30.648 29.700 0.195 0.000 1.015 441 E HN 0.222 nan 8.360 nan 0.000 0.417 442 D N 0.715 121.240 120.400 0.209 0.000 2.407 442 D HA 0.104 4.744 4.640 -0.000 0.000 0.208 442 D C 1.131 177.528 176.300 0.161 0.000 1.083 442 D CA 0.269 54.347 54.000 0.130 0.000 0.844 442 D CB 0.192 41.094 40.800 0.170 0.000 0.967 442 D HN 0.599 nan 8.370 nan 0.000 0.506 443 G N 0.448 109.384 108.800 0.227 0.000 2.258 443 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.274 443 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.274 443 G C 0.547 175.588 174.900 0.234 0.000 1.021 443 G CA 0.762 45.988 45.100 0.209 0.000 0.798 443 G HN 0.464 nan 8.290 nan 0.000 0.507 444 Y N -0.104 120.310 120.300 0.191 0.000 2.128 444 Y HA -0.020 4.530 4.550 -0.000 0.000 0.284 444 Y C 2.637 178.666 175.900 0.215 0.000 1.154 444 Y CA 2.240 60.453 58.100 0.188 0.000 1.149 444 Y CB -0.098 38.480 38.460 0.196 0.000 0.976 444 Y HN 0.316 nan 8.280 nan 0.000 0.505 445 L N -0.611 120.952 121.223 0.566 0.000 2.240 445 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 445 L C 2.318 179.326 176.870 0.230 0.000 1.106 445 L CA 0.630 55.717 54.840 0.412 0.000 0.793 445 L CB -0.393 41.927 42.059 0.434 0.000 0.927 445 L HN 0.342 nan 8.230 nan 0.000 0.446 446 L N -0.057 121.291 121.223 0.207 0.000 2.046 446 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 446 L C 2.339 179.293 176.870 0.140 0.000 1.077 446 L CA 1.917 56.845 54.840 0.148 0.000 0.747 446 L CB -0.636 41.503 42.059 0.133 0.000 0.896 446 L HN 0.144 nan 8.230 nan 0.000 0.432 447 G N -0.396 108.483 108.800 0.132 0.000 2.421 447 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.216 447 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.216 447 G C 1.603 176.535 174.900 0.054 0.000 1.171 447 G CA 0.957 46.167 45.100 0.184 0.000 0.775 447 G HN 0.394 nan 8.290 nan 0.000 0.543 448 L N 0.108 121.316 121.223 -0.025 0.000 2.109 448 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 448 L C 2.379 179.225 176.870 -0.041 0.000 1.086 448 L CA 1.284 56.078 54.840 -0.076 0.000 0.760 448 L CB -0.296 41.781 42.059 0.030 0.000 0.910 448 L HN 0.118 nan 8.230 nan 0.000 0.437 449 D N 0.157 120.576 120.400 0.032 0.000 2.116 449 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 449 D C 1.815 178.126 176.300 0.019 0.000 0.998 449 D CA 1.571 55.590 54.000 0.033 0.000 0.836 449 D CB -0.279 40.560 40.800 0.065 0.000 0.951 449 D HN 0.461 nan 8.370 nan 0.000 0.449 450 N N -0.386 118.352 118.700 0.064 0.000 2.171 450 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 450 N C 1.704 177.224 175.510 0.015 0.000 1.021 450 N CA 0.063 53.179 53.050 0.111 0.000 0.854 450 N CB 0.041 38.689 38.487 0.269 0.000 0.994 450 N HN -0.011 nan 8.380 nan 0.000 0.426 451 L N 1.547 122.641 121.223 -0.215 0.000 2.012 451 L HA -0.080 4.259 4.340 -0.000 0.000 0.210 451 L C 1.796 178.456 176.870 -0.350 0.000 1.073 451 L CA 1.435 55.930 54.840 -0.575 0.000 0.748 451 L CB -0.424 41.141 42.059 -0.824 0.000 0.891 451 L HN 0.207 nan 8.230 nan 0.000 0.431 452 I N -0.763 119.682 120.570 -0.208 0.000 2.226 452 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 452 I C 2.450 178.501 176.117 -0.110 0.000 1.100 452 I CA 1.361 62.577 61.300 -0.141 0.000 1.374 452 I CB -1.032 36.918 38.000 -0.083 0.000 1.057 452 I HN 0.432 nan 8.210 nan 0.000 0.413 453 G N 0.966 109.723 108.800 -0.071 0.000 2.440 453 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 453 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 453 G C 1.689 176.559 174.900 -0.050 0.000 1.154 453 G CA 0.749 45.827 45.100 -0.038 0.000 0.767 453 G HN 0.325 nan 8.290 nan 0.000 0.552 454 I N -0.256 120.270 120.570 -0.075 0.000 2.286 454 I HA -0.056 4.114 4.170 -0.000 0.000 0.245 454 I C 2.520 178.554 176.117 -0.139 0.000 1.104 454 I CA 0.323 61.580 61.300 -0.072 0.000 1.397 454 I CB -0.077 37.902 38.000 -0.035 0.000 1.072 454 I HN 0.071 nan 8.210 nan 0.000 0.417 455 L N 0.592 121.665 121.223 -0.250 0.000 2.046 455 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 455 L C 2.634 179.440 176.870 -0.107 0.000 1.077 455 L CA 2.044 56.744 54.840 -0.234 0.000 0.747 455 L CB -1.079 40.805 42.059 -0.291 0.000 0.896 455 L HN 0.192 nan 8.230 nan 0.000 0.432 456 A N -1.697 121.071 122.820 -0.085 0.000 1.898 456 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 456 A C 2.512 180.076 177.584 -0.033 0.000 1.181 456 A CA 1.947 53.955 52.037 -0.048 0.000 0.620 456 A CB -0.709 18.268 19.000 -0.039 0.000 0.819 456 A HN 0.400 nan 8.150 nan 0.000 0.442 457 S N -0.573 115.108 115.700 -0.031 0.000 2.368 457 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 457 S C 1.865 176.460 174.600 -0.009 0.000 1.029 457 S CA 1.390 59.582 58.200 -0.013 0.000 0.988 457 S CB -0.396 62.801 63.200 -0.004 0.000 0.838 457 S HN 0.518 nan 8.310 nan 0.000 0.462 458 L N 2.003 123.217 121.223 -0.016 0.000 2.083 458 L HA 0.025 4.365 4.340 -0.000 0.000 0.209 458 L C 2.269 179.139 176.870 0.000 0.000 1.083 458 L CA 1.838 56.678 54.840 0.001 0.000 0.752 458 L CB -0.929 41.131 42.059 0.002 0.000 0.899 458 L HN 0.238 nan 8.230 nan 0.000 0.433 459 A N -1.168 121.645 122.820 -0.012 0.000 1.972 459 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 459 A C 1.958 179.536 177.584 -0.009 0.000 1.169 459 A CA 1.503 53.534 52.037 -0.011 0.000 0.635 459 A CB -0.444 18.546 19.000 -0.017 0.000 0.810 459 A HN 0.514 nan 8.150 nan 0.000 0.446 460 E N -0.385 119.810 120.200 -0.008 0.000 2.437 460 E HA 0.123 4.473 4.350 -0.000 0.000 0.189 460 E C 0.449 177.049 176.600 -0.001 0.000 1.054 460 E CA -0.024 56.373 56.400 -0.006 0.000 0.874 460 E CB 0.084 29.780 29.700 -0.007 0.000 1.011 460 E HN 0.501 nan 8.360 nan 0.000 0.474 461 R N 0.000 120.502 120.500 0.003 0.000 2.786 461 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 461 R CA 0.000 56.105 56.100 0.008 0.000 0.921 461 R CB 0.000 30.309 30.300 0.015 0.000 0.687 461 R HN 0.000 nan 8.270 nan 0.000 0.535