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 3gr1_1_G DATA FIRST_RESID 169 DATA SEQUENCE MAAELDSLLX XXXXRFQVLP GRDKMLYVAA QNERDTLWAR QVLARGDYDK DATA SEQUENCE NARVINENEE NKRISIWLDT YYPQLAYYRI HFDEPRKPVF WLSRQRNTMS DATA SEQUENCE KKELEVLSQK LRALMPYADS VNITLMDDVT AAGQAEAGLK QQALPYSRRN DATA SEQUENCE HKGGVTFVIQ GALDDVEILR ARQFVDSYYR TWGGRYVQFA IELK 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 169 M HA 0.000 nan 4.480 nan 0.000 0.227 169 M C 0.000 176.303 176.300 0.004 0.000 1.140 169 M CA 0.000 55.303 55.300 0.005 0.000 0.988 169 M CB 0.000 32.603 32.600 0.005 0.000 1.302 170 A N 1.239 124.061 122.820 0.004 0.000 1.986 170 A HA 0.289 4.609 4.320 -0.001 0.000 0.220 170 A C 2.609 180.194 177.584 0.002 0.000 1.171 170 A CA 3.640 55.679 52.037 0.003 0.000 0.640 170 A CB -1.484 17.518 19.000 0.003 0.000 0.811 170 A HN 2.451 nan 8.150 nan 0.000 0.451 171 A N -0.436 122.385 122.820 0.002 0.000 1.873 171 A HA -0.315 4.005 4.320 -0.001 0.000 0.219 171 A C 2.067 179.652 177.584 0.001 0.000 1.269 171 A CA 2.226 54.263 52.037 0.001 0.000 0.671 171 A CB -0.639 18.363 19.000 0.002 0.000 0.842 171 A HN 0.473 nan 8.150 nan 0.000 0.460 172 E N -0.554 119.647 120.200 0.002 0.000 2.158 172 E HA -0.024 4.325 4.350 -0.001 0.000 0.191 172 E C 2.110 178.710 176.600 0.000 0.000 0.982 172 E CA 0.495 56.896 56.400 0.001 0.000 0.823 172 E CB -0.245 29.457 29.700 0.003 0.000 0.766 172 E HN 0.648 nan 8.360 nan 0.000 0.468 173 L N 0.907 122.130 121.223 0.001 0.000 1.961 173 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 173 L C 2.243 179.111 176.870 -0.003 0.000 1.072 173 L CA 1.482 56.322 54.840 0.000 0.000 0.749 173 L CB -0.590 41.470 42.059 0.002 0.000 0.889 173 L HN 0.067 nan 8.230 nan 0.000 0.432 174 D N -0.552 119.846 120.400 -0.002 0.000 2.248 174 D HA -0.273 4.366 4.640 -0.001 0.000 0.191 174 D C 2.257 178.553 176.300 -0.006 0.000 1.013 174 D CA 2.050 56.048 54.000 -0.004 0.000 0.883 174 D CB 0.003 40.801 40.800 -0.002 0.000 0.915 174 D HN 0.221 nan 8.370 nan 0.000 0.448 175 S N -0.610 115.087 115.700 -0.005 0.000 2.338 175 S HA -0.059 4.411 4.470 -0.001 0.000 0.218 175 S C 1.971 176.565 174.600 -0.010 0.000 1.032 175 S CA 0.267 58.463 58.200 -0.006 0.000 0.999 175 S CB -0.246 62.951 63.200 -0.004 0.000 0.905 175 S HN 0.178 nan 8.310 nan 0.000 0.439 176 L N 1.637 122.855 121.223 -0.010 0.000 2.127 176 L HA -0.006 4.333 4.340 -0.001 0.000 0.211 176 L C 0.899 177.758 176.870 -0.020 0.000 1.089 176 L CA 1.068 55.899 54.840 -0.015 0.000 0.757 176 L CB -1.002 41.049 42.059 -0.013 0.000 0.899 176 L HN 0.303 nan 8.230 nan 0.000 0.434 184 F N 1.567 121.515 119.950 -0.003 0.000 2.556 184 F HA 0.554 5.080 4.527 -0.001 0.000 0.314 184 F C -0.256 175.541 175.800 -0.006 0.000 1.106 184 F CA -0.531 57.471 58.000 0.004 0.000 0.911 184 F CB 2.371 41.394 39.000 0.038 0.000 1.190 184 F HN -0.074 nan 8.300 nan 0.000 0.448 185 Q N 2.671 122.578 119.800 0.179 0.000 2.330 185 Q HA 0.580 4.919 4.340 -0.001 0.000 0.269 185 Q C -1.711 174.338 176.000 0.081 0.000 1.022 185 Q CA -0.738 55.121 55.803 0.094 0.000 0.796 185 Q CB 2.586 31.352 28.738 0.045 0.000 1.271 185 Q HN 0.590 nan 8.270 nan 0.000 0.450 186 V N 6.321 126.270 119.914 0.058 0.000 2.439 186 V HA 0.627 4.746 4.120 -0.001 0.000 0.282 186 V C -1.262 174.862 176.094 0.050 0.000 1.039 186 V CA -0.285 62.036 62.300 0.036 0.000 0.913 186 V CB 0.857 32.682 31.823 0.003 0.000 0.983 186 V HN 0.715 nan 8.190 nan 0.000 0.460 187 L N 7.566 128.833 121.223 0.074 0.000 2.482 187 L HA 0.636 4.975 4.340 -0.001 0.000 0.263 187 L C -2.763 174.202 176.870 0.158 0.000 0.957 187 L CA -1.813 53.095 54.840 0.114 0.000 0.836 187 L CB 2.388 44.533 42.059 0.144 0.000 1.324 187 L HN 0.400 nan 8.230 nan 0.000 0.406 188 P HA 0.334 nan 4.420 nan 0.000 0.282 188 P C -0.484 176.938 177.300 0.203 0.000 1.249 188 P CA -0.186 62.989 63.100 0.126 0.000 0.806 188 P CB 1.656 33.400 31.700 0.074 0.000 0.984 189 G N 1.666 110.591 108.800 0.209 0.000 2.461 189 G HA2 0.286 4.245 3.960 -0.001 0.000 0.323 189 G HA3 0.286 4.245 3.960 -0.001 0.000 0.323 189 G C 0.340 175.324 174.900 0.140 0.000 1.229 189 G CA -0.864 44.400 45.100 0.273 0.000 0.941 189 G HN 0.285 nan 8.290 nan 0.000 0.477 190 R N 0.879 121.435 120.500 0.093 0.000 2.479 190 R HA -0.035 4.305 4.340 -0.001 0.000 0.212 190 R C 0.327 176.655 176.300 0.045 0.000 1.367 190 R CA 0.995 57.122 56.100 0.044 0.000 1.290 190 R CB 0.065 30.369 30.300 0.007 0.000 0.876 190 R HN 0.634 nan 8.270 nan 0.000 0.486 191 D N -1.735 118.709 120.400 0.073 0.000 2.563 191 D HA 0.037 4.677 4.640 -0.001 0.000 0.256 191 D C 0.318 176.636 176.300 0.030 0.000 1.400 191 D CA -0.469 53.564 54.000 0.055 0.000 0.800 191 D CB 0.306 41.158 40.800 0.086 0.000 1.145 191 D HN -0.176 nan 8.370 nan 0.000 0.501 192 K N -0.740 119.675 120.400 0.024 0.000 3.596 192 K HA -0.152 4.167 4.320 -0.001 0.000 0.295 192 K C 0.294 176.868 176.600 -0.044 0.000 1.230 192 K CA 0.818 57.103 56.287 -0.003 0.000 1.029 192 K CB -1.322 31.174 32.500 -0.007 0.000 1.303 192 K HN 0.343 nan 8.250 nan 0.000 0.442 193 M N 1.168 120.717 119.600 -0.084 0.000 2.248 193 M HA 0.149 4.628 4.480 -0.001 0.000 0.337 193 M C 0.880 176.989 176.300 -0.318 0.000 1.121 193 M CA 0.366 55.517 55.300 -0.249 0.000 1.155 193 M CB 0.106 32.452 32.600 -0.423 0.000 1.514 193 M HN 0.064 nan 8.290 nan 0.000 0.452 194 L N 2.676 123.700 121.223 -0.333 0.000 2.379 194 L HA 0.358 4.697 4.340 -0.001 0.000 0.269 194 L C -1.206 175.384 176.870 -0.468 0.000 1.084 194 L CA -0.554 54.127 54.840 -0.264 0.000 0.802 194 L CB 0.934 42.920 42.059 -0.122 0.000 1.175 194 L HN 0.488 nan 8.230 nan 0.000 0.448 195 Y N 1.183 121.467 120.300 -0.027 0.000 2.361 195 Y HA 0.414 4.963 4.550 -0.001 0.000 0.337 195 Y C -0.220 175.617 175.900 -0.105 0.000 0.965 195 Y CA -0.717 57.328 58.100 -0.091 0.000 1.091 195 Y CB 2.150 40.515 38.460 -0.159 0.000 1.182 195 Y HN 0.150 nan 8.280 nan 0.000 0.450 196 V N 3.878 123.820 119.914 0.047 0.000 2.357 196 V HA 0.868 4.987 4.120 -0.001 0.000 0.284 196 V C -0.430 175.687 176.094 0.038 0.000 1.018 196 V CA -0.552 61.772 62.300 0.042 0.000 0.841 196 V CB 0.527 32.355 31.823 0.008 0.000 0.991 196 V HN 0.872 nan 8.190 nan 0.000 0.437 197 A N 6.245 129.072 122.820 0.012 0.000 2.362 197 A HA 0.879 5.199 4.320 -0.001 0.000 0.276 197 A C 0.406 177.995 177.584 0.008 0.000 1.153 197 A CA 0.247 52.249 52.037 -0.059 0.000 0.813 197 A CB 0.692 19.636 19.000 -0.094 0.000 1.081 197 A HN 1.841 nan 8.150 nan 0.000 0.507 198 A N 1.750 124.546 122.820 -0.042 0.000 2.322 198 A HA 0.622 4.942 4.320 -0.001 0.000 0.327 198 A C 0.460 177.938 177.584 -0.177 0.000 1.134 198 A CA -0.543 51.410 52.037 -0.141 0.000 0.831 198 A CB 0.926 19.926 19.000 -0.001 0.000 1.288 198 A HN 0.838 nan 8.150 nan 0.000 0.472 199 Q N -0.563 119.097 119.800 -0.234 0.000 2.402 199 Q HA 0.093 4.433 4.340 -0.001 0.000 0.206 199 Q C -0.542 175.382 176.000 -0.127 0.000 0.919 199 Q CA 0.872 56.572 55.803 -0.171 0.000 0.923 199 Q CB 0.113 28.740 28.738 -0.185 0.000 1.048 199 Q HN 0.860 nan 8.270 nan 0.000 0.515 200 N N -2.521 116.111 118.700 -0.114 0.000 2.927 200 N HA 0.058 4.798 4.740 -0.001 0.000 0.248 200 N C -0.252 175.239 175.510 -0.031 0.000 1.443 200 N CA -0.645 52.364 53.050 -0.070 0.000 0.870 200 N CB 0.578 39.023 38.487 -0.070 0.000 1.444 200 N HN -0.284 nan 8.380 nan 0.000 0.519 201 E N 0.004 120.195 120.200 -0.014 0.000 2.153 201 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 201 E C 1.242 177.864 176.600 0.036 0.000 0.988 201 E CA 0.877 57.283 56.400 0.010 0.000 0.811 201 E CB 0.043 29.748 29.700 0.008 0.000 0.746 201 E HN 0.592 nan 8.360 nan 0.000 0.466 202 R N 1.064 121.580 120.500 0.028 0.000 2.075 202 R HA -0.158 4.182 4.340 -0.001 0.000 0.230 202 R C 1.870 178.241 176.300 0.117 0.000 1.140 202 R CA 1.913 58.045 56.100 0.053 0.000 0.928 202 R CB -0.128 30.181 30.300 0.015 0.000 0.834 202 R HN -0.017 nan 8.270 nan 0.000 0.429 203 D N -0.264 120.189 120.400 0.087 0.000 2.154 203 D HA -0.200 4.439 4.640 -0.001 0.000 0.190 203 D C 1.805 178.341 176.300 0.393 0.000 1.003 203 D CA 2.148 56.280 54.000 0.220 0.000 0.849 203 D CB -0.649 40.116 40.800 -0.058 0.000 0.942 203 D HN 0.311 nan 8.370 nan 0.000 0.446 204 T N 0.751 115.433 114.554 0.214 0.000 2.624 204 T HA -0.181 4.169 4.350 -0.001 0.000 0.268 204 T C 1.815 176.617 174.700 0.169 0.000 1.041 204 T CA 0.729 62.936 62.100 0.180 0.000 1.159 204 T CB -0.330 68.584 68.868 0.077 0.000 0.863 204 T HN 0.018 nan 8.240 nan 0.000 0.434 205 L N -0.543 120.773 121.223 0.156 0.000 2.083 205 L HA 0.008 4.348 4.340 -0.001 0.000 0.209 205 L C 2.010 178.975 176.870 0.160 0.000 1.083 205 L CA 1.359 56.276 54.840 0.127 0.000 0.752 205 L CB -1.200 40.926 42.059 0.113 0.000 0.899 205 L HN 0.485 nan 8.230 nan 0.000 0.433 206 W N 0.117 121.445 121.300 0.047 0.000 2.378 206 W HA -0.160 4.500 4.660 -0.001 0.000 0.313 206 W C 2.463 178.961 176.519 -0.035 0.000 1.197 206 W CA 2.251 59.612 57.345 0.027 0.000 1.304 206 W CB -0.333 29.174 29.460 0.079 0.000 1.148 206 W HN 0.141 nan 8.180 nan 0.000 0.494 207 A N 0.471 123.338 122.820 0.077 0.000 1.902 207 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 207 A C 1.950 179.379 177.584 -0.257 0.000 1.181 207 A CA 1.919 53.782 52.037 -0.290 0.000 0.623 207 A CB -0.849 18.034 19.000 -0.195 0.000 0.818 207 A HN 0.297 nan 8.150 nan 0.000 0.443 208 R N -0.603 119.838 120.500 -0.098 0.000 2.200 208 R HA -0.183 4.157 4.340 -0.001 0.000 0.234 208 R C 2.260 178.486 176.300 -0.123 0.000 1.127 208 R CA 1.769 57.819 56.100 -0.083 0.000 0.989 208 R CB -0.218 30.071 30.300 -0.019 0.000 0.869 208 R HN 0.787 nan 8.270 nan 0.000 0.459 209 Q N -1.147 118.542 119.800 -0.184 0.000 2.297 209 Q HA 0.028 4.368 4.340 -0.001 0.000 0.203 209 Q C 1.559 177.392 176.000 -0.280 0.000 0.931 209 Q CA 0.918 56.605 55.803 -0.193 0.000 0.885 209 Q CB 0.154 28.785 28.738 -0.178 0.000 0.991 209 Q HN 0.113 nan 8.270 nan 0.000 0.498 210 V N 1.231 120.868 119.914 -0.461 0.000 2.307 210 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 210 V C 2.356 178.294 176.094 -0.260 0.000 1.045 210 V CA 1.717 63.736 62.300 -0.468 0.000 1.024 210 V CB -0.670 30.706 31.823 -0.745 0.000 0.651 210 V HN 0.422 nan 8.190 nan 0.000 0.449 211 L N 0.409 121.485 121.223 -0.246 0.000 2.021 211 L HA -0.247 4.092 4.340 -0.001 0.000 0.215 211 L C 2.653 179.534 176.870 0.017 0.000 1.074 211 L CA 1.973 56.759 54.840 -0.090 0.000 0.760 211 L CB -0.962 41.035 42.059 -0.102 0.000 0.889 211 L HN 0.406 nan 8.230 nan 0.000 0.433 212 A N -0.558 122.230 122.820 -0.054 0.000 2.121 212 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 212 A C 2.376 179.939 177.584 -0.034 0.000 1.154 212 A CA 1.014 53.028 52.037 -0.037 0.000 0.679 212 A CB -0.362 18.607 19.000 -0.052 0.000 0.795 212 A HN 0.339 nan 8.150 nan 0.000 0.458 213 R N -1.191 119.283 120.500 -0.043 0.000 2.100 213 R HA -0.005 4.335 4.340 -0.001 0.000 0.220 213 R C 1.618 177.905 176.300 -0.022 0.000 1.091 213 R CA 0.896 56.970 56.100 -0.044 0.000 0.986 213 R CB -0.092 30.162 30.300 -0.076 0.000 0.888 213 R HN 0.450 nan 8.270 nan 0.000 0.444 214 G N 0.022 108.843 108.800 0.036 0.000 3.820 214 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.293 214 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.293 214 G C -0.337 174.430 174.900 -0.221 0.000 1.152 214 G CA -0.277 44.816 45.100 -0.012 0.000 0.921 214 G HN 0.205 nan 8.290 nan 0.000 0.544 215 D N -1.245 119.075 120.400 -0.134 0.000 2.870 215 D HA -0.191 4.449 4.640 -0.001 0.000 0.228 215 D C 0.313 176.462 176.300 -0.253 0.000 1.147 215 D CA 0.724 54.612 54.000 -0.187 0.000 0.757 215 D CB -0.956 39.717 40.800 -0.212 0.000 1.091 215 D HN 0.549 nan 8.370 nan 0.000 0.429 216 Y N -0.001 120.247 120.300 -0.087 0.000 2.503 216 Y HA -0.024 4.525 4.550 -0.001 0.000 0.278 216 Y C 2.075 177.920 175.900 -0.093 0.000 1.111 216 Y CA 0.757 58.802 58.100 -0.093 0.000 1.270 216 Y CB 0.098 38.493 38.460 -0.109 0.000 1.063 216 Y HN 0.058 nan 8.280 nan 0.000 0.548 217 D N 0.796 121.232 120.400 0.060 0.000 2.332 217 D HA -0.224 4.415 4.640 -0.001 0.000 0.209 217 D C 0.781 177.071 176.300 -0.017 0.000 0.988 217 D CA 1.253 55.257 54.000 0.006 0.000 0.912 217 D CB -0.426 40.369 40.800 -0.009 0.000 0.899 217 D HN 0.351 nan 8.370 nan 0.000 0.477 218 K N -0.365 120.020 120.400 -0.025 0.000 2.397 218 K HA 0.201 4.521 4.320 -0.001 0.000 0.202 218 K C 0.003 176.577 176.600 -0.043 0.000 1.022 218 K CA -0.086 56.180 56.287 -0.036 0.000 1.141 218 K CB 0.180 32.656 32.500 -0.040 0.000 0.857 218 K HN 0.142 nan 8.250 nan 0.000 0.514 219 N N 0.397 119.074 118.700 -0.038 0.000 2.067 219 N HA 0.125 4.864 4.740 -0.001 0.000 0.227 219 N C -0.713 174.740 175.510 -0.096 0.000 1.348 219 N CA -0.083 52.936 53.050 -0.051 0.000 0.879 219 N CB 1.637 40.117 38.487 -0.010 0.000 1.109 219 N HN 0.174 nan 8.380 nan 0.000 0.501 220 A N 0.677 123.438 122.820 -0.098 0.000 2.488 220 A HA 0.759 5.078 4.320 -0.001 0.000 0.298 220 A C -1.109 176.383 177.584 -0.153 0.000 1.044 220 A CA -0.657 51.282 52.037 -0.162 0.000 0.693 220 A CB 1.542 20.480 19.000 -0.104 0.000 1.272 220 A HN 0.051 nan 8.150 nan 0.000 0.402 221 R N 0.881 121.256 120.500 -0.207 0.000 2.740 221 R HA 0.650 4.989 4.340 -0.001 0.000 0.282 221 R C -1.190 175.122 176.300 0.019 0.000 0.969 221 R CA -0.822 55.246 56.100 -0.054 0.000 0.918 221 R CB 2.372 32.702 30.300 0.049 0.000 1.175 221 R HN 0.465 nan 8.270 nan 0.000 0.464 222 V N 4.386 124.311 119.914 0.019 0.000 2.509 222 V HA 0.456 4.576 4.120 -0.001 0.000 0.284 222 V C 0.224 176.318 176.094 -0.001 0.000 1.047 222 V CA -0.526 61.786 62.300 0.019 0.000 0.952 222 V CB 1.200 33.038 31.823 0.025 0.000 0.988 222 V HN 0.632 nan 8.190 nan 0.000 0.469 223 I N 2.343 122.874 120.570 -0.066 0.000 2.828 223 I HA 0.880 5.049 4.170 -0.001 0.000 0.302 223 I C -0.764 175.224 176.117 -0.215 0.000 1.101 223 I CA -0.698 60.489 61.300 -0.187 0.000 1.031 223 I CB 2.550 40.314 38.000 -0.393 0.000 1.231 223 I HN 0.693 nan 8.210 nan 0.000 0.427 224 N N 1.259 119.802 118.700 -0.261 0.000 2.732 224 N HA 0.265 5.005 4.740 -0.001 0.000 0.259 224 N C 0.068 175.342 175.510 -0.393 0.000 1.402 224 N CA -0.906 51.980 53.050 -0.274 0.000 0.829 224 N CB 1.193 39.593 38.487 -0.146 0.000 1.495 224 N HN 0.805 nan 8.380 nan 0.000 0.511 225 E N 0.298 120.294 120.200 -0.340 0.000 2.038 225 E HA -0.288 4.061 4.350 -0.001 0.000 0.195 225 E C 0.644 177.160 176.600 -0.139 0.000 1.000 225 E CA 1.794 58.016 56.400 -0.295 0.000 0.803 225 E CB -0.161 29.537 29.700 -0.004 0.000 0.750 225 E HN 0.613 nan 8.360 nan 0.000 0.448 226 N N 0.374 119.028 118.700 -0.076 0.000 2.043 226 N HA -0.195 4.544 4.740 -0.001 0.000 0.193 226 N C 1.714 177.207 175.510 -0.027 0.000 1.037 226 N CA 1.684 54.721 53.050 -0.022 0.000 0.851 226 N CB -0.092 38.385 38.487 -0.017 0.000 1.027 226 N HN 0.199 nan 8.380 nan 0.000 0.422 227 E N -0.097 120.063 120.200 -0.067 0.000 2.150 227 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 227 E C 1.320 177.883 176.600 -0.063 0.000 0.985 227 E CA 0.687 57.057 56.400 -0.050 0.000 0.814 227 E CB 0.205 29.868 29.700 -0.061 0.000 0.752 227 E HN 0.278 nan 8.360 nan 0.000 0.466 228 E N 0.462 120.574 120.200 -0.147 0.000 2.072 228 E HA -0.103 4.247 4.350 -0.001 0.000 0.190 228 E C 1.784 178.388 176.600 0.006 0.000 0.982 228 E CA 0.405 56.722 56.400 -0.140 0.000 0.803 228 E CB -0.229 29.211 29.700 -0.433 0.000 0.755 228 E HN 0.279 nan 8.360 nan 0.000 0.453 229 N N 1.181 119.917 118.700 0.059 0.000 2.043 229 N HA -0.165 4.574 4.740 -0.001 0.000 0.193 229 N C 1.692 177.267 175.510 0.107 0.000 1.037 229 N CA 1.127 54.252 53.050 0.125 0.000 0.851 229 N CB -0.119 38.466 38.487 0.164 0.000 1.027 229 N HN 0.182 nan 8.380 nan 0.000 0.422 230 K N 0.828 121.278 120.400 0.082 0.000 2.113 230 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 230 K C 2.168 178.822 176.600 0.091 0.000 1.047 230 K CA 1.038 57.376 56.287 0.086 0.000 0.928 230 K CB -0.081 32.454 32.500 0.059 0.000 0.716 230 K HN 0.193 nan 8.250 nan 0.000 0.446 231 R N 1.022 121.562 120.500 0.066 0.000 2.056 231 R HA -0.091 4.249 4.340 -0.001 0.000 0.227 231 R C 2.228 178.586 176.300 0.097 0.000 1.149 231 R CA 1.178 57.320 56.100 0.070 0.000 0.937 231 R CB -0.145 30.173 30.300 0.031 0.000 0.835 231 R HN -0.008 nan 8.270 nan 0.000 0.430 232 I N 1.319 121.916 120.570 0.044 0.000 2.121 232 I HA -0.355 3.815 4.170 -0.001 0.000 0.243 232 I C 2.266 178.463 176.117 0.134 0.000 1.047 232 I CA 1.734 63.045 61.300 0.019 0.000 1.308 232 I CB -1.557 36.367 38.000 -0.128 0.000 1.015 232 I HN 0.246 nan 8.210 nan 0.000 0.410 233 S N 0.852 116.637 115.700 0.142 0.000 2.370 233 S HA -0.112 4.357 4.470 -0.001 0.000 0.226 233 S C 2.041 176.776 174.600 0.225 0.000 1.033 233 S CA 1.071 59.406 58.200 0.225 0.000 1.011 233 S CB -0.224 63.145 63.200 0.281 0.000 0.852 233 S HN 0.309 nan 8.310 nan 0.000 0.457 234 I N -0.138 120.552 120.570 0.200 0.000 2.264 234 I HA -0.179 3.990 4.170 -0.001 0.000 0.248 234 I C 2.069 178.339 176.117 0.255 0.000 1.111 234 I CA 1.113 62.527 61.300 0.191 0.000 1.382 234 I CB -1.204 36.893 38.000 0.161 0.000 1.060 234 I HN 0.465 nan 8.210 nan 0.000 0.418 235 W N 1.700 123.070 121.300 0.116 0.000 2.408 235 W HA -0.123 4.537 4.660 -0.001 0.000 0.311 235 W C 2.523 179.208 176.519 0.277 0.000 1.190 235 W CA 1.217 58.680 57.345 0.198 0.000 1.321 235 W CB -0.494 29.021 29.460 0.091 0.000 1.143 235 W HN -0.057 nan 8.180 nan 0.000 0.501 236 L N 0.469 121.907 121.223 0.357 0.000 1.990 236 L HA -0.329 4.010 4.340 -0.001 0.000 0.213 236 L C 2.270 179.225 176.870 0.142 0.000 1.072 236 L CA 1.951 56.914 54.840 0.205 0.000 0.755 236 L CB -1.171 40.971 42.059 0.138 0.000 0.889 236 L HN -0.053 nan 8.230 nan 0.000 0.432 237 D N -0.653 119.838 120.400 0.151 0.000 2.286 237 D HA -0.222 4.418 4.640 -0.001 0.000 0.195 237 D C 1.997 178.285 176.300 -0.019 0.000 1.012 237 D CA 2.082 56.137 54.000 0.092 0.000 0.901 237 D CB -0.128 40.726 40.800 0.090 0.000 0.903 237 D HN 0.405 nan 8.370 nan 0.000 0.451 238 T N -1.256 113.219 114.554 -0.131 0.000 2.925 238 T HA -0.021 4.328 4.350 -0.001 0.000 0.245 238 T C 1.672 176.089 174.700 -0.472 0.000 1.025 238 T CA 0.360 62.243 62.100 -0.362 0.000 1.149 238 T CB -0.283 68.223 68.868 -0.603 0.000 0.866 238 T HN 0.181 nan 8.240 nan 0.000 0.437 239 Y N -0.516 119.579 120.300 -0.342 0.000 2.523 239 Y HA 0.253 4.802 4.550 -0.001 0.000 0.279 239 Y C 0.064 175.832 175.900 -0.220 0.000 1.139 239 Y CA 0.150 58.026 58.100 -0.374 0.000 1.296 239 Y CB 0.229 38.193 38.460 -0.826 0.000 1.045 239 Y HN 0.230 nan 8.280 nan 0.000 0.538 240 Y N -1.051 119.202 120.300 -0.077 0.000 2.803 240 Y HA 0.176 4.726 4.550 -0.001 0.000 0.265 240 Y C -2.161 173.766 175.900 0.044 0.000 0.992 240 Y CA -1.619 56.486 58.100 0.008 0.000 1.174 240 Y CB 0.729 39.222 38.460 0.055 0.000 1.154 240 Y HN -0.091 nan 8.280 nan 0.000 0.582 241 P HA -0.088 nan 4.420 nan 0.000 0.224 241 P C 0.848 178.218 177.300 0.116 0.000 1.157 241 P CA 1.254 64.411 63.100 0.095 0.000 0.799 241 P CB 0.568 32.278 31.700 0.016 0.000 0.809 242 Q N -0.454 119.402 119.800 0.093 0.000 2.365 242 Q HA 0.117 4.456 4.340 -0.001 0.000 0.203 242 Q C 0.550 176.623 176.000 0.122 0.000 0.929 242 Q CA -0.326 55.527 55.803 0.082 0.000 0.948 242 Q CB -0.230 28.534 28.738 0.042 0.000 1.043 242 Q HN 0.253 nan 8.270 nan 0.000 0.505 243 L N 1.399 122.748 121.223 0.210 0.000 2.410 243 L HA 0.208 4.548 4.340 -0.001 0.000 0.273 243 L C -0.376 176.637 176.870 0.238 0.000 1.144 243 L CA -0.037 54.959 54.840 0.261 0.000 0.863 243 L CB 0.708 42.991 42.059 0.373 0.000 1.140 243 L HN 0.006 nan 8.230 nan 0.000 0.463 244 A N 6.545 129.429 122.820 0.107 0.000 2.294 244 A HA 0.539 4.859 4.320 -0.001 0.000 0.316 244 A C -0.977 176.556 177.584 -0.085 0.000 1.359 244 A CA -0.382 51.627 52.037 -0.047 0.000 0.956 244 A CB -0.495 18.436 19.000 -0.115 0.000 1.155 244 A HN 0.792 nan 8.150 nan 0.000 0.544 245 Y N 0.083 120.255 120.300 -0.214 0.000 2.665 245 Y HA 0.767 5.317 4.550 -0.001 0.000 0.336 245 Y C -0.229 175.507 175.900 -0.273 0.000 1.085 245 Y CA -1.165 56.775 58.100 -0.267 0.000 1.096 245 Y CB 0.758 39.126 38.460 -0.154 0.000 1.301 245 Y HN 0.350 nan 8.280 nan 0.000 0.493 246 Y N 0.211 120.677 120.300 0.276 0.000 2.488 246 Y HA 0.520 5.070 4.550 -0.001 0.000 0.262 246 Y C 0.602 176.739 175.900 0.395 0.000 1.108 246 Y CA 0.148 58.443 58.100 0.325 0.000 1.299 246 Y CB 0.455 39.204 38.460 0.481 0.000 1.231 246 Y HN 0.618 nan 8.280 nan 0.000 0.507 247 R N -0.393 120.461 120.500 0.591 0.000 2.687 247 R HA 0.442 4.781 4.340 -0.001 0.000 0.265 247 R C -2.234 174.134 176.300 0.113 0.000 1.048 247 R CA -0.524 55.785 56.100 0.348 0.000 0.884 247 R CB 1.051 31.473 30.300 0.204 0.000 1.258 247 R HN 0.130 nan 8.270 nan 0.000 0.469 248 I N 3.200 123.797 120.570 0.044 0.000 2.385 248 I HA 0.348 4.518 4.170 -0.001 0.000 0.294 248 I C -0.291 175.672 176.117 -0.256 0.000 0.988 248 I CA -0.807 60.358 61.300 -0.225 0.000 1.265 248 I CB 1.212 39.030 38.000 -0.304 0.000 1.388 248 I HN 0.421 nan 8.210 nan 0.000 0.480 249 H N 5.830 124.646 119.070 -0.423 0.000 2.457 249 H HA 0.373 4.928 4.556 -0.001 0.000 0.335 249 H C -0.780 174.303 175.328 -0.408 0.000 1.115 249 H CA -1.088 54.758 56.048 -0.336 0.000 1.219 249 H CB 1.230 30.745 29.762 -0.413 0.000 1.471 249 H HN 0.423 nan 8.280 nan 0.000 0.491 250 F N 0.765 120.719 119.950 0.008 0.000 2.879 250 F HA 0.178 4.704 4.527 -0.001 0.000 0.354 250 F C 1.154 176.933 175.800 -0.034 0.000 1.291 250 F CA -0.522 57.470 58.000 -0.012 0.000 1.238 250 F CB 0.488 39.476 39.000 -0.020 0.000 1.005 250 F HN 0.464 nan 8.300 nan 0.000 0.508 251 D N 0.527 120.965 120.400 0.063 0.000 2.310 251 D HA -0.130 4.509 4.640 -0.001 0.000 0.212 251 D C 0.514 176.829 176.300 0.024 0.000 0.965 251 D CA 1.098 55.105 54.000 0.012 0.000 0.879 251 D CB 0.438 41.215 40.800 -0.039 0.000 0.921 251 D HN 0.421 nan 8.370 nan 0.000 0.510 252 E N 0.132 120.355 120.200 0.037 0.000 2.518 252 E HA 0.135 4.485 4.350 -0.001 0.000 0.240 252 E C -2.072 174.579 176.600 0.085 0.000 0.996 252 E CA -1.894 54.531 56.400 0.043 0.000 0.768 252 E CB 1.894 31.604 29.700 0.017 0.000 1.329 252 E HN -0.182 nan 8.360 nan 0.000 0.408 253 P HA -0.191 nan 4.420 nan 0.000 0.219 253 P C 0.780 178.244 177.300 0.274 0.000 1.146 253 P CA 0.960 64.225 63.100 0.275 0.000 0.808 253 P CB 0.073 31.873 31.700 0.166 0.000 0.779 254 R N -0.332 120.262 120.500 0.157 0.000 2.307 254 R HA 0.104 4.444 4.340 -0.001 0.000 0.199 254 R C 0.910 177.233 176.300 0.037 0.000 1.000 254 R CA 0.642 56.810 56.100 0.113 0.000 1.023 254 R CB -0.333 30.016 30.300 0.081 0.000 0.908 254 R HN 0.115 nan 8.270 nan 0.000 0.473 255 K N 1.702 122.111 120.400 0.016 0.000 3.050 255 K HA 0.261 4.580 4.320 -0.001 0.000 0.185 255 K C -2.662 173.880 176.600 -0.098 0.000 1.147 255 K CA -1.824 54.439 56.287 -0.040 0.000 0.916 255 K CB 1.625 34.112 32.500 -0.023 0.000 1.119 255 K HN -0.066 nan 8.250 nan 0.000 0.605 256 P HA 0.042 nan 4.420 nan 0.000 0.271 256 P C -0.260 176.853 177.300 -0.312 0.000 1.220 256 P CA -0.283 62.560 63.100 -0.429 0.000 0.768 256 P CB 1.294 32.528 31.700 -0.777 0.000 0.848 257 V N 5.166 124.911 119.914 -0.281 0.000 2.407 257 V HA 0.221 4.341 4.120 -0.001 0.000 0.278 257 V C 0.107 176.115 176.094 -0.142 0.000 1.037 257 V CA -0.337 61.882 62.300 -0.136 0.000 0.900 257 V CB 0.435 32.220 31.823 -0.063 0.000 0.983 257 V HN 0.410 nan 8.190 nan 0.000 0.459 258 F N 5.464 125.317 119.950 -0.162 0.000 2.361 258 F HA 0.538 5.065 4.527 -0.001 0.000 0.364 258 F C -0.670 175.224 175.800 0.155 0.000 1.117 258 F CA -2.185 55.756 58.000 -0.099 0.000 1.071 258 F CB 0.901 39.837 39.000 -0.107 0.000 1.188 258 F HN 0.483 nan 8.300 nan 0.000 0.464 259 W N 7.890 129.133 121.300 -0.096 0.000 2.437 259 W HA 0.391 5.051 4.660 -0.001 0.000 0.312 259 W C -0.837 175.582 176.519 -0.168 0.000 1.242 259 W CA -0.704 56.566 57.345 -0.125 0.000 1.340 259 W CB 0.363 29.779 29.460 -0.073 0.000 1.327 259 W HN 0.192 nan 8.180 nan 0.000 0.476 260 L N 2.129 123.331 121.223 -0.034 0.000 2.304 260 L HA 0.421 4.761 4.340 -0.001 0.000 0.268 260 L C 0.441 177.348 176.870 0.062 0.000 1.010 260 L CA -1.069 53.711 54.840 -0.100 0.000 0.813 260 L CB 1.534 43.464 42.059 -0.215 0.000 1.315 260 L HN 0.221 nan 8.230 nan 0.000 0.445 261 S N 0.743 116.420 115.700 -0.038 0.000 2.439 261 S HA 0.233 4.702 4.470 -0.001 0.000 0.282 261 S C 1.247 175.828 174.600 -0.032 0.000 1.170 261 S CA -0.270 57.922 58.200 -0.013 0.000 1.054 261 S CB 0.200 63.294 63.200 -0.177 0.000 0.956 261 S HN 0.612 nan 8.310 nan 0.000 0.490 262 R N 3.243 123.731 120.500 -0.020 0.000 2.080 262 R HA -0.146 4.193 4.340 -0.001 0.000 0.236 262 R C 1.848 178.128 176.300 -0.033 0.000 1.137 262 R CA 2.157 58.237 56.100 -0.033 0.000 0.943 262 R CB -0.325 29.952 30.300 -0.038 0.000 0.846 262 R HN 0.713 nan 8.270 nan 0.000 0.431 263 Q N -0.389 119.388 119.800 -0.038 0.000 2.135 263 Q HA -0.126 4.213 4.340 -0.001 0.000 0.204 263 Q C 1.849 177.825 176.000 -0.040 0.000 0.981 263 Q CA 1.732 57.512 55.803 -0.037 0.000 0.856 263 Q CB 0.056 28.769 28.738 -0.042 0.000 0.902 263 Q HN 0.214 nan 8.270 nan 0.000 0.425 264 R N -0.240 120.224 120.500 -0.061 0.000 2.334 264 R HA 0.130 4.469 4.340 -0.001 0.000 0.212 264 R C -0.098 176.183 176.300 -0.031 0.000 0.897 264 R CA -0.185 55.884 56.100 -0.053 0.000 1.056 264 R CB 0.237 30.484 30.300 -0.088 0.000 1.046 264 R HN 0.134 nan 8.270 nan 0.000 0.513 265 N N 1.039 119.721 118.700 -0.030 0.000 2.458 265 N HA -0.064 4.675 4.740 -0.001 0.000 0.258 265 N C -0.499 175.013 175.510 0.004 0.000 1.219 265 N CA 0.674 53.719 53.050 -0.009 0.000 0.902 265 N CB 0.826 39.304 38.487 -0.014 0.000 1.076 265 N HN 0.040 nan 8.380 nan 0.000 0.455 266 T N 0.938 115.504 114.554 0.020 0.000 3.732 266 T HA 0.437 4.787 4.350 -0.001 0.000 0.234 266 T C -0.301 174.417 174.700 0.030 0.000 1.146 266 T CA -0.691 61.421 62.100 0.020 0.000 1.454 266 T CB -0.862 68.016 68.868 0.017 0.000 0.910 266 T HN 0.434 nan 8.240 nan 0.000 0.640 267 M N 1.332 120.952 119.600 0.033 0.000 2.421 267 M HA 0.548 5.028 4.480 -0.001 0.000 0.287 267 M C -0.128 176.191 176.300 0.030 0.000 1.183 267 M CA -0.862 54.464 55.300 0.042 0.000 0.916 267 M CB 2.773 35.417 32.600 0.073 0.000 1.701 267 M HN 0.303 nan 8.290 nan 0.000 0.470 268 S N 0.342 116.059 115.700 0.029 0.000 2.634 268 S HA 0.301 4.771 4.470 -0.001 0.000 0.261 268 S C 0.845 175.460 174.600 0.025 0.000 1.271 268 S CA -0.680 57.532 58.200 0.022 0.000 0.985 268 S CB 1.219 64.430 63.200 0.019 0.000 0.968 268 S HN 0.871 nan 8.310 nan 0.000 0.568 269 K N 0.770 121.181 120.400 0.018 0.000 2.113 269 K HA -0.204 4.116 4.320 -0.001 0.000 0.208 269 K C 2.079 178.694 176.600 0.025 0.000 1.047 269 K CA 1.733 58.031 56.287 0.018 0.000 0.928 269 K CB -0.281 32.226 32.500 0.012 0.000 0.716 269 K HN 0.627 nan 8.250 nan 0.000 0.446 270 K N 0.993 121.409 120.400 0.026 0.000 1.987 270 K HA -0.184 4.136 4.320 -0.001 0.000 0.216 270 K C 1.749 178.375 176.600 0.044 0.000 1.051 270 K CA 2.243 58.548 56.287 0.030 0.000 0.942 270 K CB -0.040 32.475 32.500 0.026 0.000 0.722 270 K HN 0.240 nan 8.250 nan 0.000 0.444 271 E N 0.174 120.406 120.200 0.052 0.000 2.204 271 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 271 E C 2.030 178.695 176.600 0.108 0.000 0.990 271 E CA 1.053 57.501 56.400 0.080 0.000 0.821 271 E CB -0.057 29.688 29.700 0.076 0.000 0.750 271 E HN 0.331 nan 8.360 nan 0.000 0.477 272 L N 1.029 122.299 121.223 0.079 0.000 2.034 272 L HA -0.136 4.204 4.340 -0.001 0.000 0.203 272 L C 2.754 179.660 176.870 0.060 0.000 1.074 272 L CA 1.184 56.068 54.840 0.073 0.000 0.748 272 L CB -0.687 41.398 42.059 0.043 0.000 0.905 272 L HN 0.117 nan 8.230 nan 0.000 0.439 273 E N 0.602 120.828 120.200 0.042 0.000 2.273 273 E HA -0.196 4.154 4.350 -0.001 0.000 0.198 273 E C 1.966 178.587 176.600 0.035 0.000 1.002 273 E CA 1.556 57.974 56.400 0.029 0.000 0.828 273 E CB -0.397 29.315 29.700 0.020 0.000 0.747 273 E HN 0.320 nan 8.360 nan 0.000 0.491 274 V N 1.704 121.653 119.914 0.058 0.000 2.223 274 V HA -0.281 3.839 4.120 -0.001 0.000 0.244 274 V C 2.567 178.715 176.094 0.090 0.000 1.045 274 V CA 1.866 64.212 62.300 0.077 0.000 1.000 274 V CB -0.756 31.131 31.823 0.106 0.000 0.635 274 V HN 0.311 nan 8.190 nan 0.000 0.445 275 L N 0.489 121.786 121.223 0.124 0.000 2.013 275 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 275 L C 2.643 179.512 176.870 -0.002 0.000 1.073 275 L CA 2.628 57.512 54.840 0.072 0.000 0.753 275 L CB -0.803 41.257 42.059 0.000 0.000 0.890 275 L HN 0.376 nan 8.230 nan 0.000 0.432 276 S N -1.243 114.462 115.700 0.008 0.000 2.392 276 S HA -0.339 4.130 4.470 -0.001 0.000 0.232 276 S C 2.077 176.639 174.600 -0.064 0.000 1.041 276 S CA 1.927 60.115 58.200 -0.020 0.000 1.026 276 S CB -0.372 62.825 63.200 -0.004 0.000 0.845 276 S HN 0.711 nan 8.310 nan 0.000 0.465 277 Q N 0.557 120.332 119.800 -0.042 0.000 2.187 277 Q HA 0.166 4.505 4.340 -0.001 0.000 0.199 277 Q C 2.146 178.089 176.000 -0.094 0.000 0.957 277 Q CA 1.242 57.009 55.803 -0.060 0.000 0.857 277 Q CB -0.079 28.644 28.738 -0.025 0.000 0.929 277 Q HN 0.492 nan 8.270 nan 0.000 0.453 278 K N -0.240 120.119 120.400 -0.067 0.000 2.097 278 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 278 K C 1.827 178.220 176.600 -0.346 0.000 1.050 278 K CA 1.004 57.224 56.287 -0.112 0.000 0.938 278 K CB -0.050 32.512 32.500 0.104 0.000 0.718 278 K HN 0.279 nan 8.250 nan 0.000 0.442 279 L N 0.202 121.228 121.223 -0.327 0.000 2.217 279 L HA -0.073 4.266 4.340 -0.001 0.000 0.211 279 L C 2.614 179.255 176.870 -0.382 0.000 1.107 279 L CA 0.609 55.186 54.840 -0.439 0.000 0.783 279 L CB -0.346 41.489 42.059 -0.374 0.000 0.919 279 L HN 0.168 nan 8.230 nan 0.000 0.442 280 R N 0.712 121.044 120.500 -0.281 0.000 2.083 280 R HA -0.186 4.154 4.340 -0.001 0.000 0.237 280 R C 2.355 178.485 176.300 -0.283 0.000 1.137 280 R CA 1.583 57.529 56.100 -0.256 0.000 0.951 280 R CB -0.215 29.982 30.300 -0.172 0.000 0.851 280 R HN 0.337 nan 8.270 nan 0.000 0.434 281 A N 0.792 123.452 122.820 -0.266 0.000 1.972 281 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 281 A C 2.092 179.483 177.584 -0.322 0.000 1.169 281 A CA 0.999 52.886 52.037 -0.250 0.000 0.635 281 A CB -0.400 18.471 19.000 -0.214 0.000 0.810 281 A HN 0.343 nan 8.150 nan 0.000 0.446 282 L N -1.593 119.358 121.223 -0.453 0.000 2.478 282 L HA 0.121 4.460 4.340 -0.001 0.000 0.223 282 L C 0.802 177.418 176.870 -0.424 0.000 1.140 282 L CA 0.513 55.055 54.840 -0.496 0.000 0.842 282 L CB -0.106 41.529 42.059 -0.706 0.000 0.953 282 L HN 0.405 nan 8.230 nan 0.000 0.452 283 M N -0.404 118.907 119.600 -0.481 0.000 2.488 283 M HA 0.212 4.692 4.480 -0.001 0.000 0.204 283 M C -1.740 174.083 176.300 -0.795 0.000 0.969 283 M CA -1.502 53.337 55.300 -0.769 0.000 0.720 283 M CB 1.305 33.416 32.600 -0.814 0.000 1.427 283 M HN -0.244 nan 8.290 nan 0.000 0.427 284 P HA -0.217 nan 4.420 nan 0.000 0.219 284 P C 0.355 177.591 177.300 -0.107 0.000 1.147 284 P CA 1.747 64.746 63.100 -0.169 0.000 0.821 284 P CB -0.198 31.585 31.700 0.138 0.000 0.771 285 Y N -3.772 116.431 120.300 -0.163 0.000 2.458 285 Y HA 0.636 5.185 4.550 -0.001 0.000 0.256 285 Y C 0.655 176.527 175.900 -0.046 0.000 1.159 285 Y CA -0.926 57.137 58.100 -0.062 0.000 1.261 285 Y CB -0.555 37.819 38.460 -0.144 0.000 1.119 285 Y HN -0.218 nan 8.280 nan 0.000 0.524 286 A N 1.028 123.643 122.820 -0.341 0.000 2.304 286 A HA 0.394 4.714 4.320 -0.001 0.000 0.323 286 A C 0.078 177.579 177.584 -0.137 0.000 1.195 286 A CA -0.554 51.362 52.037 -0.202 0.000 0.826 286 A CB 0.595 19.394 19.000 -0.334 0.000 1.184 286 A HN 0.300 nan 8.150 nan 0.000 0.496 287 D N 1.119 121.479 120.400 -0.066 0.000 2.106 287 D HA -0.008 4.631 4.640 -0.001 0.000 0.203 287 D C 0.870 177.129 176.300 -0.067 0.000 0.977 287 D CA 1.985 55.954 54.000 -0.052 0.000 0.844 287 D CB -0.090 40.697 40.800 -0.021 0.000 1.002 287 D HN 0.601 nan 8.370 nan 0.000 0.461 288 S N -0.085 115.576 115.700 -0.066 0.000 2.526 288 S HA 0.565 5.034 4.470 -0.001 0.000 0.293 288 S C -0.539 174.005 174.600 -0.094 0.000 1.092 288 S CA -0.922 57.236 58.200 -0.070 0.000 0.980 288 S CB 2.673 65.847 63.200 -0.043 0.000 1.048 288 S HN -0.112 nan 8.310 nan 0.000 0.483 289 V N 3.451 123.302 119.914 -0.104 0.000 2.277 289 V HA 0.352 4.471 4.120 -0.001 0.000 0.269 289 V C 0.248 176.307 176.094 -0.058 0.000 1.036 289 V CA -0.800 61.428 62.300 -0.120 0.000 0.821 289 V CB 0.356 32.077 31.823 -0.169 0.000 1.052 289 V HN 0.951 nan 8.190 nan 0.000 0.462 290 N N 4.096 122.771 118.700 -0.041 0.000 2.492 290 N HA 0.233 4.972 4.740 -0.001 0.000 0.262 290 N C -0.809 174.733 175.510 0.053 0.000 1.202 290 N CA 0.131 53.183 53.050 0.002 0.000 0.926 290 N CB 0.940 39.430 38.487 0.004 0.000 1.078 290 N HN 0.534 nan 8.380 nan 0.000 0.454 291 I N 1.846 122.449 120.570 0.054 0.000 2.378 291 I HA 0.226 4.396 4.170 -0.001 0.000 0.291 291 I C -0.195 175.943 176.117 0.035 0.000 0.992 291 I CA -0.160 61.178 61.300 0.063 0.000 1.154 291 I CB 1.728 39.748 38.000 0.033 0.000 1.315 291 I HN 0.378 nan 8.210 nan 0.000 0.448 292 T N 7.049 121.631 114.554 0.046 0.000 2.812 292 T HA 0.514 4.864 4.350 -0.001 0.000 0.282 292 T C -0.188 174.456 174.700 -0.094 0.000 0.990 292 T CA -0.572 61.518 62.100 -0.016 0.000 0.960 292 T CB 0.863 69.731 68.868 0.000 0.000 0.948 292 T HN 0.233 nan 8.240 nan 0.000 0.438 293 L N 4.238 125.401 121.223 -0.100 0.000 2.410 293 L HA 0.407 4.747 4.340 -0.001 0.000 0.273 293 L C 0.236 177.003 176.870 -0.172 0.000 1.152 293 L CA -0.341 54.438 54.840 -0.102 0.000 0.855 293 L CB 0.320 42.339 42.059 -0.067 0.000 1.129 293 L HN 0.360 nan 8.230 nan 0.000 0.463 294 M N 1.997 121.511 119.600 -0.142 0.000 2.598 294 M HA 0.262 4.741 4.480 -0.001 0.000 0.317 294 M C -0.636 175.625 176.300 -0.066 0.000 1.179 294 M CA -0.868 54.306 55.300 -0.210 0.000 0.936 294 M CB 1.569 33.947 32.600 -0.370 0.000 1.713 294 M HN 0.325 nan 8.290 nan 0.000 0.460 295 D N 1.706 122.056 120.400 -0.083 0.000 2.374 295 D HA 0.125 4.765 4.640 -0.001 0.000 0.240 295 D C 0.429 176.703 176.300 -0.042 0.000 1.229 295 D CA 0.150 54.122 54.000 -0.046 0.000 0.895 295 D CB 0.543 41.316 40.800 -0.044 0.000 1.046 295 D HN 0.353 nan 8.370 nan 0.000 0.498 296 D N 2.797 123.181 120.400 -0.028 0.000 2.269 296 D HA -0.236 4.404 4.640 -0.001 0.000 0.191 296 D C 2.151 178.451 176.300 0.000 0.000 1.007 296 D CA 1.606 55.574 54.000 -0.053 0.000 0.855 296 D CB -0.449 40.267 40.800 -0.141 0.000 0.979 296 D HN 0.311 nan 8.370 nan 0.000 0.452 297 V N 0.685 120.612 119.914 0.022 0.000 2.285 297 V HA -0.384 3.736 4.120 -0.001 0.000 0.260 297 V C 2.435 178.524 176.094 -0.008 0.000 1.089 297 V CA 2.685 65.002 62.300 0.028 0.000 1.082 297 V CB -1.311 30.523 31.823 0.019 0.000 0.681 297 V HN 0.296 nan 8.190 nan 0.000 0.452 298 T N -0.401 114.125 114.554 -0.046 0.000 2.867 298 T HA -0.021 4.328 4.350 -0.001 0.000 0.268 298 T C 2.032 176.582 174.700 -0.251 0.000 1.057 298 T CA 1.282 63.342 62.100 -0.067 0.000 1.136 298 T CB -0.446 68.419 68.868 -0.005 0.000 0.874 298 T HN 0.656 nan 8.240 nan 0.000 0.466 299 A N 2.160 124.692 122.820 -0.480 0.000 1.852 299 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 299 A C 2.690 180.020 177.584 -0.423 0.000 1.215 299 A CA 2.405 53.858 52.037 -0.972 0.000 0.641 299 A CB -1.494 17.228 19.000 -0.464 0.000 0.838 299 A HN 0.531 nan 8.150 nan 0.000 0.450 300 A N -0.987 121.791 122.820 -0.070 0.000 1.851 300 A HA 0.069 4.388 4.320 -0.001 0.000 0.216 300 A C 2.571 180.162 177.584 0.012 0.000 1.195 300 A CA 2.391 54.465 52.037 0.062 0.000 0.622 300 A CB -1.680 17.422 19.000 0.169 0.000 0.831 300 A HN 1.063 nan 8.150 nan 0.000 0.444 301 G N -1.251 107.557 108.800 0.013 0.000 2.469 301 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.220 301 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.220 301 G C 1.608 176.513 174.900 0.009 0.000 1.136 301 G CA 1.086 46.203 45.100 0.028 0.000 0.759 301 G HN 0.628 nan 8.290 nan 0.000 0.562 302 Q N -0.208 119.588 119.800 -0.006 0.000 2.224 302 Q HA 0.023 4.362 4.340 -0.001 0.000 0.203 302 Q C 2.930 179.007 176.000 0.129 0.000 0.970 302 Q CA 0.966 56.826 55.803 0.095 0.000 0.865 302 Q CB -0.132 28.698 28.738 0.153 0.000 0.922 302 Q HN 0.534 nan 8.270 nan 0.000 0.445 303 A N 1.109 123.892 122.820 -0.061 0.000 1.874 303 A HA -0.158 4.162 4.320 -0.001 0.000 0.214 303 A C 1.803 179.129 177.584 -0.430 0.000 1.189 303 A CA 0.909 52.733 52.037 -0.354 0.000 0.615 303 A CB -0.260 18.048 19.000 -1.154 0.000 0.830 303 A HN 0.302 nan 8.150 nan 0.000 0.443 304 E N 0.422 120.384 120.200 -0.397 0.000 2.033 304 E HA -0.252 4.097 4.350 -0.001 0.000 0.199 304 E C 2.340 178.862 176.600 -0.130 0.000 1.011 304 E CA 1.211 57.464 56.400 -0.244 0.000 0.815 304 E CB -0.580 29.171 29.700 0.084 0.000 0.755 304 E HN 0.544 nan 8.360 nan 0.000 0.451 305 A N 1.740 124.544 122.820 -0.027 0.000 1.870 305 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 305 A C 2.592 180.150 177.584 -0.044 0.000 1.224 305 A CA 2.609 54.649 52.037 0.005 0.000 0.650 305 A CB -1.704 17.326 19.000 0.051 0.000 0.836 305 A HN 0.412 nan 8.150 nan 0.000 0.454 306 G N -1.142 107.661 108.800 0.005 0.000 2.432 306 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.219 306 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.219 306 G C 1.367 175.846 174.900 -0.701 0.000 1.135 306 G CA 1.142 46.202 45.100 -0.067 0.000 0.767 306 G HN 0.334 nan 8.290 nan 0.000 0.550 307 L N 0.665 121.539 121.223 -0.583 0.000 1.961 307 L HA 0.009 4.348 4.340 -0.001 0.000 0.210 307 L C 2.805 179.488 176.870 -0.312 0.000 1.072 307 L CA 1.831 56.324 54.840 -0.579 0.000 0.749 307 L CB -1.144 40.618 42.059 -0.495 0.000 0.889 307 L HN 0.179 nan 8.230 nan 0.000 0.432 308 K N -0.802 119.521 120.400 -0.128 0.000 2.052 308 K HA -0.275 4.045 4.320 -0.001 0.000 0.215 308 K C 2.014 178.561 176.600 -0.088 0.000 1.053 308 K CA 2.089 58.355 56.287 -0.035 0.000 0.934 308 K CB -0.268 32.246 32.500 0.024 0.000 0.717 308 K HN 0.457 nan 8.250 nan 0.000 0.450 309 Q N 0.245 119.971 119.800 -0.123 0.000 2.045 309 Q HA -0.272 4.067 4.340 -0.001 0.000 0.206 309 Q C 2.182 178.101 176.000 -0.135 0.000 0.991 309 Q CA 1.719 57.460 55.803 -0.103 0.000 0.851 309 Q CB -0.179 28.507 28.738 -0.086 0.000 0.911 309 Q HN 0.267 nan 8.270 nan 0.000 0.418 310 Q N -0.388 119.258 119.800 -0.255 0.000 2.482 310 Q HA 0.156 4.496 4.340 -0.001 0.000 0.209 310 Q C -0.551 175.357 176.000 -0.154 0.000 0.961 310 Q CA 0.573 56.236 55.803 -0.234 0.000 0.945 310 Q CB 0.234 28.734 28.738 -0.397 0.000 1.012 310 Q HN 0.413 nan 8.270 nan 0.000 0.515 311 A N -0.070 122.676 122.820 -0.124 0.000 2.238 311 A HA -0.146 4.173 4.320 -0.001 0.000 0.273 311 A C -0.969 176.596 177.584 -0.033 0.000 1.399 311 A CA 0.551 52.556 52.037 -0.054 0.000 0.723 311 A CB -1.913 17.066 19.000 -0.036 0.000 1.170 311 A HN 0.278 nan 8.150 nan 0.000 0.336 312 L N 2.728 123.949 121.223 -0.003 0.000 2.528 312 L HA 0.542 4.881 4.340 -0.001 0.000 0.267 312 L C -2.143 174.828 176.870 0.168 0.000 0.961 312 L CA -1.823 53.044 54.840 0.046 0.000 0.866 312 L CB 2.425 44.486 42.059 0.002 0.000 1.248 312 L HN 0.418 nan 8.230 nan 0.000 0.404 313 P HA 0.309 nan 4.420 nan 0.000 0.274 313 P C -1.502 175.924 177.300 0.210 0.000 1.246 313 P CA 0.003 63.165 63.100 0.104 0.000 0.795 313 P CB 0.943 32.652 31.700 0.015 0.000 1.006 314 Y N -2.818 117.510 120.300 0.047 0.000 2.895 314 Y HA 0.650 5.199 4.550 -0.001 0.000 0.339 314 Y C -1.445 174.484 175.900 0.049 0.000 1.363 314 Y CA -1.119 57.026 58.100 0.076 0.000 1.085 314 Y CB 0.367 38.917 38.460 0.149 0.000 1.500 314 Y HN 0.566 nan 8.280 nan 0.000 0.442 315 S N 1.373 117.155 115.700 0.136 0.000 2.537 315 S HA 0.593 5.063 4.470 -0.001 0.000 0.270 315 S C -2.020 172.615 174.600 0.059 0.000 1.142 315 S CA -0.961 57.221 58.200 -0.031 0.000 0.870 315 S CB 2.186 65.351 63.200 -0.059 0.000 1.112 315 S HN 1.075 nan 8.310 nan 0.000 0.466 316 R N 2.441 122.900 120.500 -0.070 0.000 2.343 316 R HA 0.467 4.806 4.340 -0.001 0.000 0.320 316 R C -1.033 175.117 176.300 -0.250 0.000 0.956 316 R CA -0.626 55.301 56.100 -0.289 0.000 0.836 316 R CB 0.704 30.811 30.300 -0.322 0.000 1.151 316 R HN 0.664 nan 8.270 nan 0.000 0.450 317 R N 4.027 124.359 120.500 -0.279 0.000 2.396 317 R HA 0.246 4.585 4.340 -0.001 0.000 0.292 317 R C -0.512 175.718 176.300 -0.117 0.000 1.240 317 R CA -0.592 55.419 56.100 -0.149 0.000 1.270 317 R CB 0.697 30.944 30.300 -0.089 0.000 1.108 317 R HN 0.633 nan 8.270 nan 0.000 0.573 318 N N 2.719 121.336 118.700 -0.137 0.000 2.395 318 N HA -0.025 4.714 4.740 -0.001 0.000 0.246 318 N C -0.133 175.365 175.510 -0.019 0.000 1.246 318 N CA 0.711 53.679 53.050 -0.136 0.000 0.879 318 N CB 0.590 39.004 38.487 -0.122 0.000 1.098 318 N HN 0.560 nan 8.380 nan 0.000 0.444 319 H N -2.203 116.795 119.070 -0.119 0.000 3.046 319 H HA 0.196 4.751 4.556 -0.001 0.000 0.363 319 H C -0.909 174.386 175.328 -0.055 0.000 1.203 319 H CA -1.235 54.765 56.048 -0.079 0.000 1.169 319 H CB 0.764 30.478 29.762 -0.080 0.000 1.851 319 H HN 0.217 nan 8.280 nan 0.000 0.546 320 K N 1.881 122.302 120.400 0.036 0.000 2.163 320 K HA 0.299 4.618 4.320 -0.001 0.000 0.267 320 K C 0.570 177.209 176.600 0.064 0.000 1.098 320 K CA 0.595 56.893 56.287 0.019 0.000 1.062 320 K CB -0.597 31.929 32.500 0.044 0.000 1.033 320 K HN 1.210 nan 8.250 nan 0.000 0.396 321 G N 0.575 109.336 108.800 -0.064 0.000 2.902 321 G HA2 0.148 4.107 3.960 -0.001 0.000 0.215 321 G HA3 0.148 4.107 3.960 -0.001 0.000 0.215 321 G C 0.418 175.167 174.900 -0.253 0.000 0.976 321 G CA 0.058 45.160 45.100 0.002 0.000 0.794 321 G HN 1.217 nan 8.290 nan 0.000 0.557 322 G N -1.480 106.897 108.800 -0.705 0.000 2.217 322 G HA2 0.431 4.390 3.960 -0.001 0.000 0.173 322 G HA3 0.431 4.390 3.960 -0.001 0.000 0.173 322 G C -1.363 172.817 174.900 -1.199 0.000 1.324 322 G CA 0.534 44.982 45.100 -1.086 0.000 1.225 322 G HN 1.417 nan 8.290 nan 0.000 0.494 323 V N 0.960 120.360 119.914 -0.858 0.000 2.653 323 V HA 0.602 4.722 4.120 -0.001 0.000 0.298 323 V C -0.337 175.623 176.094 -0.223 0.000 1.097 323 V CA -0.184 61.831 62.300 -0.475 0.000 0.908 323 V CB 1.599 33.142 31.823 -0.466 0.000 1.024 323 V HN 1.053 nan 8.190 nan 0.000 0.435 324 T N 5.065 119.530 114.554 -0.149 0.000 2.867 324 T HA 0.688 5.037 4.350 -0.001 0.000 0.282 324 T C -0.759 173.724 174.700 -0.362 0.000 1.000 324 T CA -0.153 61.873 62.100 -0.124 0.000 1.042 324 T CB 0.960 69.801 68.868 -0.045 0.000 0.973 324 T HN 0.294 nan 8.240 nan 0.000 0.465 325 F N 1.955 121.764 119.950 -0.235 0.000 2.366 325 F HA 0.402 4.929 4.527 -0.001 0.000 0.366 325 F C -0.039 175.756 175.800 -0.008 0.000 1.096 325 F CA -1.036 56.862 58.000 -0.171 0.000 1.060 325 F CB 1.058 39.788 39.000 -0.450 0.000 1.282 325 F HN 0.218 nan 8.300 nan 0.000 0.450 326 V N 5.237 125.246 119.914 0.157 0.000 2.408 326 V HA 0.196 4.315 4.120 -0.001 0.000 0.267 326 V C 0.562 176.788 176.094 0.219 0.000 1.047 326 V CA -0.544 61.846 62.300 0.150 0.000 0.937 326 V CB 0.712 32.578 31.823 0.072 0.000 0.999 326 V HN 0.498 nan 8.190 nan 0.000 0.472 327 I N 5.646 126.348 120.570 0.219 0.000 2.329 327 I HA 0.173 4.343 4.170 -0.001 0.000 0.295 327 I C 0.795 176.999 176.117 0.146 0.000 1.109 327 I CA 0.171 61.603 61.300 0.220 0.000 1.297 327 I CB 0.391 38.508 38.000 0.195 0.000 1.433 327 I HN 0.761 nan 8.210 nan 0.000 0.509 328 Q N 3.968 123.847 119.800 0.131 0.000 2.315 328 Q HA 0.562 4.901 4.340 -0.001 0.000 0.166 328 Q C 0.691 176.724 176.000 0.055 0.000 1.056 328 Q CA -0.113 55.732 55.803 0.071 0.000 1.061 328 Q CB 0.481 29.241 28.738 0.036 0.000 1.981 328 Q HN 0.786 nan 8.270 nan 0.000 0.530 329 G N -0.503 108.315 108.800 0.031 0.000 2.916 329 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.533 329 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.533 329 G C -0.819 174.096 174.900 0.025 0.000 1.516 329 G CA -0.401 44.712 45.100 0.023 0.000 0.944 329 G HN 0.733 nan 8.290 nan 0.000 0.555 330 A N 0.526 123.357 122.820 0.018 0.000 2.303 330 A HA 0.830 5.150 4.320 -0.001 0.000 0.317 330 A C -0.284 177.311 177.584 0.019 0.000 1.149 330 A CA -0.519 51.530 52.037 0.019 0.000 0.822 330 A CB 1.051 20.060 19.000 0.014 0.000 1.131 330 A HN 1.292 nan 8.150 nan 0.000 0.493 331 L N 1.892 123.127 121.223 0.021 0.000 2.408 331 L HA 0.467 4.806 4.340 -0.001 0.000 0.268 331 L C -0.186 176.694 176.870 0.017 0.000 0.986 331 L CA -0.493 54.359 54.840 0.020 0.000 0.820 331 L CB 1.462 43.537 42.059 0.026 0.000 1.303 331 L HN 1.031 nan 8.230 nan 0.000 0.411 332 D N -0.728 119.680 120.400 0.014 0.000 2.569 332 D HA 0.257 4.896 4.640 -0.001 0.000 0.266 332 D C 0.416 176.723 176.300 0.012 0.000 1.164 332 D CA -0.455 53.552 54.000 0.012 0.000 1.071 332 D CB 1.106 41.912 40.800 0.009 0.000 1.183 332 D HN 0.414 nan 8.370 nan 0.000 0.613 333 D N -0.922 119.484 120.400 0.011 0.000 2.170 333 D HA -0.189 4.451 4.640 -0.001 0.000 0.193 333 D C 1.891 178.197 176.300 0.009 0.000 1.004 333 D CA 1.142 55.148 54.000 0.010 0.000 0.860 333 D CB -0.172 40.633 40.800 0.009 0.000 0.931 333 D HN 0.243 nan 8.370 nan 0.000 0.448 334 V N 0.161 120.079 119.914 0.007 0.000 2.283 334 V HA -0.170 3.949 4.120 -0.001 0.000 0.243 334 V C 2.206 178.303 176.094 0.006 0.000 1.039 334 V CA 1.643 63.946 62.300 0.006 0.000 1.016 334 V CB -0.364 31.461 31.823 0.003 0.000 0.650 334 V HN 0.200 nan 8.190 nan 0.000 0.449 335 E N -0.175 120.029 120.200 0.007 0.000 2.118 335 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 335 E C 2.193 178.801 176.600 0.012 0.000 0.992 335 E CA 1.445 57.850 56.400 0.007 0.000 0.804 335 E CB -0.113 29.593 29.700 0.009 0.000 0.741 335 E HN 0.424 nan 8.360 nan 0.000 0.458 336 I N 0.653 121.233 120.570 0.016 0.000 2.090 336 I HA -0.245 3.924 4.170 -0.001 0.000 0.236 336 I C 2.515 178.644 176.117 0.019 0.000 1.064 336 I CA 0.905 62.218 61.300 0.021 0.000 1.324 336 I CB -0.987 37.027 38.000 0.022 0.000 1.044 336 I HN 0.206 nan 8.210 nan 0.000 0.399 337 L N 1.820 123.052 121.223 0.016 0.000 1.990 337 L HA -0.256 4.084 4.340 -0.001 0.000 0.213 337 L C 3.000 179.879 176.870 0.016 0.000 1.072 337 L CA 2.179 57.028 54.840 0.015 0.000 0.755 337 L CB -0.855 41.211 42.059 0.012 0.000 0.889 337 L HN 0.316 nan 8.230 nan 0.000 0.432 338 R N -0.077 120.431 120.500 0.013 0.000 2.094 338 R HA -0.207 4.133 4.340 -0.001 0.000 0.239 338 R C 2.032 178.350 176.300 0.030 0.000 1.137 338 R CA 1.948 58.057 56.100 0.015 0.000 0.943 338 R CB -1.308 28.992 30.300 0.000 0.000 0.850 338 R HN 0.388 nan 8.270 nan 0.000 0.433 339 A N 1.669 124.500 122.820 0.020 0.000 1.917 339 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 339 A C 2.308 179.904 177.584 0.020 0.000 1.182 339 A CA 1.548 53.603 52.037 0.030 0.000 0.633 339 A CB -0.432 18.580 19.000 0.021 0.000 0.819 339 A HN 0.335 nan 8.150 nan 0.000 0.448 340 R N -0.479 120.027 120.500 0.010 0.000 2.081 340 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 340 R C 2.241 178.529 176.300 -0.021 0.000 1.131 340 R CA 1.691 57.787 56.100 -0.007 0.000 0.960 340 R CB -0.795 29.514 30.300 0.015 0.000 0.856 340 R HN 0.761 nan 8.270 nan 0.000 0.436 341 Q N -0.404 119.400 119.800 0.007 0.000 2.084 341 Q HA -0.136 4.204 4.340 -0.001 0.000 0.202 341 Q C 1.881 177.879 176.000 -0.004 0.000 0.978 341 Q CA 1.675 57.483 55.803 0.008 0.000 0.844 341 Q CB -0.246 28.508 28.738 0.026 0.000 0.898 341 Q HN 0.283 nan 8.270 nan 0.000 0.426 342 F N 0.142 120.013 119.950 -0.132 0.000 2.075 342 F HA -0.236 4.291 4.527 -0.001 0.000 0.297 342 F C 1.958 177.582 175.800 -0.293 0.000 1.113 342 F CA 1.097 58.989 58.000 -0.179 0.000 1.218 342 F CB -0.170 38.706 39.000 -0.207 0.000 0.984 342 F HN -0.178 nan 8.300 nan 0.000 0.472 343 V N 0.661 120.236 119.914 -0.565 0.000 2.324 343 V HA -0.348 3.772 4.120 -0.001 0.000 0.250 343 V C 2.221 177.979 176.094 -0.559 0.000 1.060 343 V CA 2.359 64.096 62.300 -0.938 0.000 1.042 343 V CB -0.724 30.685 31.823 -0.689 0.000 0.650 343 V HN 0.460 nan 8.190 nan 0.000 0.450 344 D N -0.771 119.492 120.400 -0.229 0.000 2.117 344 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 344 D C 2.396 178.656 176.300 -0.066 0.000 0.987 344 D CA 1.658 55.636 54.000 -0.036 0.000 0.829 344 D CB 0.208 41.006 40.800 -0.004 0.000 0.961 344 D HN 0.426 nan 8.370 nan 0.000 0.460 345 S N -0.650 114.942 115.700 -0.180 0.000 2.344 345 S HA -0.212 4.257 4.470 -0.001 0.000 0.217 345 S C 1.986 176.486 174.600 -0.166 0.000 1.033 345 S CA 1.061 59.165 58.200 -0.159 0.000 1.017 345 S CB -0.676 62.429 63.200 -0.159 0.000 0.941 345 S HN 0.378 nan 8.310 nan 0.000 0.430 346 Y N 0.765 120.760 120.300 -0.509 0.000 2.062 346 Y HA -0.333 4.216 4.550 -0.001 0.000 0.276 346 Y C 2.029 177.986 175.900 0.095 0.000 1.189 346 Y CA 2.395 60.326 58.100 -0.281 0.000 1.130 346 Y CB -0.750 37.341 38.460 -0.614 0.000 0.959 346 Y HN 0.468 nan 8.280 nan 0.000 0.499 347 Y N -0.473 119.944 120.300 0.196 0.000 2.274 347 Y HA -0.263 4.286 4.550 -0.001 0.000 0.290 347 Y C 2.724 178.666 175.900 0.071 0.000 1.145 347 Y CA 0.936 59.163 58.100 0.212 0.000 1.203 347 Y CB -0.252 38.318 38.460 0.184 0.000 0.984 347 Y HN 0.076 nan 8.280 nan 0.000 0.533 348 R N -0.494 120.083 120.500 0.129 0.000 2.105 348 R HA -0.149 4.191 4.340 -0.001 0.000 0.239 348 R C 2.147 178.392 176.300 -0.092 0.000 1.135 348 R CA 1.959 58.066 56.100 0.011 0.000 0.967 348 R CB -0.423 29.847 30.300 -0.050 0.000 0.861 348 R HN 0.250 nan 8.270 nan 0.000 0.442 349 T N -1.095 113.345 114.554 -0.190 0.000 2.770 349 T HA -0.108 4.242 4.350 -0.001 0.000 0.258 349 T C 1.012 175.481 174.700 -0.384 0.000 1.039 349 T CA 1.189 63.018 62.100 -0.452 0.000 1.143 349 T CB -0.135 68.381 68.868 -0.587 0.000 0.866 349 T HN 0.410 nan 8.240 nan 0.000 0.428 350 W N 1.193 122.444 121.300 -0.082 0.000 3.114 350 W HA 0.488 5.148 4.660 -0.001 0.000 0.279 350 W C 1.492 178.203 176.519 0.322 0.000 1.277 350 W CA 0.104 57.502 57.345 0.088 0.000 1.630 350 W CB -0.370 28.999 29.460 -0.152 0.000 1.087 350 W HN 0.542 nan 8.180 nan 0.000 0.637 351 G N 0.862 109.943 108.800 0.468 0.000 2.692 351 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.248 351 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.248 351 G C 0.608 175.822 174.900 0.523 0.000 1.340 351 G CA -0.124 45.214 45.100 0.396 0.000 0.896 351 G HN 0.562 nan 8.290 nan 0.000 0.570 352 G N -1.204 107.733 108.800 0.228 0.000 3.863 352 G HA2 0.437 4.397 3.960 -0.001 0.000 0.290 352 G HA3 0.437 4.397 3.960 -0.001 0.000 0.290 352 G C 1.104 176.145 174.900 0.234 0.000 1.018 352 G CA 0.719 45.949 45.100 0.217 0.000 0.824 352 G HN 0.650 nan 8.290 nan 0.000 0.507 353 R N -0.982 119.665 120.500 0.244 0.000 2.193 353 R HA 0.086 4.425 4.340 -0.001 0.000 0.213 353 R C 1.455 177.878 176.300 0.205 0.000 1.055 353 R CA 0.814 56.989 56.100 0.124 0.000 0.995 353 R CB 0.080 30.332 30.300 -0.080 0.000 0.893 353 R HN 0.479 nan 8.270 nan 0.000 0.459 354 Y N -0.324 120.088 120.300 0.186 0.000 2.736 354 Y HA 0.245 4.795 4.550 -0.001 0.000 0.272 354 Y C 0.241 176.248 175.900 0.179 0.000 1.118 354 Y CA -0.121 58.069 58.100 0.150 0.000 1.248 354 Y CB 0.806 39.375 38.460 0.181 0.000 1.437 354 Y HN -0.356 nan 8.280 nan 0.000 0.481 355 V N 4.775 124.810 119.914 0.201 0.000 2.481 355 V HA 0.313 4.433 4.120 -0.001 0.000 0.286 355 V C -0.750 175.454 176.094 0.183 0.000 1.042 355 V CA -0.628 61.703 62.300 0.051 0.000 0.928 355 V CB 1.288 33.119 31.823 0.014 0.000 0.986 355 V HN 0.221 nan 8.190 nan 0.000 0.462 356 Q N 3.371 123.222 119.800 0.085 0.000 2.433 356 Q HA 0.636 4.976 4.340 -0.001 0.000 0.279 356 Q C -1.477 174.509 176.000 -0.023 0.000 1.105 356 Q CA -0.619 55.321 55.803 0.228 0.000 0.815 356 Q CB 2.470 31.349 28.738 0.234 0.000 1.403 356 Q HN 0.481 nan 8.270 nan 0.000 0.435 357 F N 0.034 120.085 119.950 0.168 0.000 2.509 357 F HA 0.835 5.362 4.527 -0.001 0.000 0.334 357 F C -0.068 175.807 175.800 0.125 0.000 1.060 357 F CA -0.652 57.405 58.000 0.096 0.000 0.997 357 F CB 2.046 41.012 39.000 -0.057 0.000 1.271 357 F HN 0.748 nan 8.300 nan 0.000 0.488 358 A N 1.314 124.313 122.820 0.297 0.000 2.583 358 A HA 0.607 4.926 4.320 -0.001 0.000 0.298 358 A C -1.743 175.939 177.584 0.162 0.000 1.055 358 A CA -0.719 51.431 52.037 0.188 0.000 0.714 358 A CB 0.793 19.868 19.000 0.125 0.000 1.277 358 A HN 0.491 nan 8.150 nan 0.000 0.406 359 I N 1.276 121.920 120.570 0.124 0.000 2.365 359 I HA 0.340 4.510 4.170 -0.001 0.000 0.291 359 I C 0.773 176.935 176.117 0.074 0.000 1.004 359 I CA -0.213 61.147 61.300 0.100 0.000 1.311 359 I CB 1.087 39.136 38.000 0.081 0.000 1.401 359 I HN 0.872 nan 8.210 nan 0.000 0.491 360 E N 4.845 125.085 120.200 0.067 0.000 2.398 360 E HA 0.258 4.608 4.350 -0.001 0.000 0.263 360 E C -1.062 175.560 176.600 0.038 0.000 1.046 360 E CA -0.358 56.069 56.400 0.046 0.000 0.908 360 E CB 0.923 30.646 29.700 0.039 0.000 0.963 360 E HN 0.405 nan 8.360 nan 0.000 0.431 361 L N 4.676 125.916 121.223 0.028 0.000 2.272 361 L HA 0.321 4.661 4.340 -0.001 0.000 0.289 361 L C 0.350 177.231 176.870 0.018 0.000 1.032 361 L CA -0.696 54.157 54.840 0.023 0.000 0.810 361 L CB 0.952 43.023 42.059 0.021 0.000 1.205 361 L HN 0.318 nan 8.230 nan 0.000 0.422 362 K N 0.000 120.410 120.400 0.016 0.000 2.780 362 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 362 K CA 0.000 56.294 56.287 0.012 0.000 0.838 362 K CB 0.000 32.507 32.500 0.012 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543