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 3g81_1_B DATA FIRST_RESID 205 DATA SEQUENCE ASLRQQVEAL QGQVQHLQAA FSQYKKVELF PNGQSVGEKI FKTAGFVKPF DATA SEQUENCE TEAQLLcTQA GGQLASPRSA AENAALQQLV VAKNEAAFLS MTDSKTEGKF DATA SEQUENCE TYPTGESLVY SNWAPGEPND DGGSEDcVEI FTNGKWNDRA cGEKRLVVcE DATA SEQUENCE F 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 205 A HA 0.000 nan 4.320 nan 0.000 0.244 205 A C 0.000 177.583 177.584 -0.001 0.000 1.274 205 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 205 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 206 S N 0.989 116.688 115.700 -0.002 0.000 2.368 206 S HA -0.047 4.424 4.470 0.001 0.000 0.225 206 S C 1.816 176.415 174.600 -0.002 0.000 1.030 206 S CA 1.404 59.603 58.200 -0.002 0.000 0.999 206 S CB -0.765 62.433 63.200 -0.002 0.000 0.844 206 S HN 0.432 nan 8.310 nan 0.000 0.459 207 L N 1.480 122.702 121.223 -0.002 0.000 2.083 207 L HA -0.101 4.239 4.340 0.001 0.000 0.209 207 L C 3.140 180.010 176.870 -0.001 0.000 1.083 207 L CA 1.656 56.495 54.840 -0.002 0.000 0.752 207 L CB -0.466 41.592 42.059 -0.001 0.000 0.899 207 L HN 0.425 nan 8.230 nan 0.000 0.433 208 R N 0.193 120.693 120.500 -0.001 0.000 2.073 208 R HA -0.233 4.108 4.340 0.001 0.000 0.234 208 R C 2.230 178.530 176.300 -0.000 0.000 1.134 208 R CA 1.848 57.948 56.100 -0.000 0.000 0.952 208 R CB -0.296 30.004 30.300 0.000 0.000 0.850 208 R HN 0.367 nan 8.270 nan 0.000 0.433 209 Q N 0.147 119.947 119.800 -0.001 0.000 2.170 209 Q HA -0.197 4.144 4.340 0.001 0.000 0.203 209 Q C 2.138 178.137 176.000 -0.001 0.000 0.976 209 Q CA 1.772 57.574 55.803 -0.001 0.000 0.858 209 Q CB 0.140 28.877 28.738 -0.002 0.000 0.907 209 Q HN 0.543 nan 8.270 nan 0.000 0.433 210 Q N -0.836 118.963 119.800 -0.002 0.000 2.079 210 Q HA -0.138 4.202 4.340 0.001 0.000 0.200 210 Q C 2.157 178.156 176.000 -0.001 0.000 0.974 210 Q CA 1.625 57.426 55.803 -0.002 0.000 0.840 210 Q CB 0.061 28.797 28.738 -0.003 0.000 0.898 210 Q HN 0.240 nan 8.270 nan 0.000 0.430 211 V N 1.453 121.368 119.914 0.000 0.000 2.343 211 V HA -0.277 3.844 4.120 0.001 0.000 0.247 211 V C 1.911 178.007 176.094 0.003 0.000 1.051 211 V CA 2.032 64.332 62.300 0.002 0.000 1.036 211 V CB -0.518 31.306 31.823 0.002 0.000 0.654 211 V HN 0.368 nan 8.190 nan 0.000 0.451 212 E N 0.240 120.442 120.200 0.003 0.000 2.077 212 E HA -0.188 4.163 4.350 0.001 0.000 0.193 212 E C 2.335 178.938 176.600 0.005 0.000 0.989 212 E CA 1.294 57.697 56.400 0.004 0.000 0.800 212 E CB -0.358 29.344 29.700 0.003 0.000 0.746 212 E HN 0.611 nan 8.360 nan 0.000 0.452 213 A N 1.277 124.098 122.820 0.002 0.000 1.877 213 A HA -0.170 4.150 4.320 0.001 0.000 0.216 213 A C 2.216 179.803 177.584 0.004 0.000 1.186 213 A CA 1.095 53.133 52.037 0.001 0.000 0.620 213 A CB -0.728 18.270 19.000 -0.003 0.000 0.822 213 A HN 0.131 nan 8.150 nan 0.000 0.443 214 L N -0.742 120.483 121.223 0.004 0.000 2.042 214 L HA -0.307 4.033 4.340 0.001 0.000 0.210 214 L C 2.934 179.812 176.870 0.014 0.000 1.076 214 L CA 1.827 56.671 54.840 0.007 0.000 0.749 214 L CB -0.648 41.413 42.059 0.004 0.000 0.893 214 L HN 0.502 nan 8.230 nan 0.000 0.432 215 Q N -0.473 119.335 119.800 0.013 0.000 2.096 215 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 215 Q C 2.297 178.313 176.000 0.027 0.000 0.982 215 Q CA 1.621 57.435 55.803 0.018 0.000 0.850 215 Q CB -0.476 28.271 28.738 0.014 0.000 0.901 215 Q HN 0.646 nan 8.270 nan 0.000 0.422 216 G N 0.412 109.227 108.800 0.025 0.000 2.408 216 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 216 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 216 G C 1.226 176.160 174.900 0.057 0.000 1.150 216 G CA 0.450 45.571 45.100 0.035 0.000 0.776 216 G HN 0.286 nan 8.290 nan 0.000 0.542 217 Q N -0.277 119.550 119.800 0.044 0.000 2.119 217 Q HA -0.024 4.317 4.340 0.001 0.000 0.201 217 Q C 2.830 178.884 176.000 0.090 0.000 0.972 217 Q CA 1.115 56.954 55.803 0.061 0.000 0.847 217 Q CB -0.126 28.629 28.738 0.028 0.000 0.903 217 Q HN 0.399 nan 8.270 nan 0.000 0.433 218 V N 0.925 120.873 119.914 0.057 0.000 2.379 218 V HA -0.275 3.846 4.120 0.001 0.000 0.245 218 V C 2.308 178.436 176.094 0.056 0.000 1.044 218 V CA 1.948 64.276 62.300 0.047 0.000 1.036 218 V CB -0.571 31.269 31.823 0.028 0.000 0.664 218 V HN 0.404 nan 8.190 nan 0.000 0.453 219 Q N -0.064 119.774 119.800 0.062 0.000 2.096 219 Q HA -0.318 4.023 4.340 0.001 0.000 0.204 219 Q C 2.244 178.288 176.000 0.075 0.000 0.982 219 Q CA 2.495 58.334 55.803 0.060 0.000 0.850 219 Q CB -0.267 28.505 28.738 0.057 0.000 0.901 219 Q HN 0.864 nan 8.270 nan 0.000 0.422 220 H N -0.149 118.937 119.070 0.026 0.000 2.353 220 H HA -0.076 4.481 4.556 0.001 0.000 0.300 220 H C 1.826 177.182 175.328 0.046 0.000 1.090 220 H CA 1.830 57.897 56.048 0.032 0.000 1.327 220 H CB -0.156 29.619 29.762 0.021 0.000 1.383 220 H HN 0.266 nan 8.280 nan 0.000 0.508 221 L N 0.054 121.261 121.223 -0.026 0.000 2.046 221 L HA -0.187 4.154 4.340 0.001 0.000 0.208 221 L C 2.681 179.547 176.870 -0.008 0.000 1.077 221 L CA 1.516 56.321 54.840 -0.060 0.000 0.747 221 L CB -0.416 41.645 42.059 0.003 0.000 0.896 221 L HN 0.432 nan 8.230 nan 0.000 0.432 222 Q N -0.494 119.322 119.800 0.028 0.000 2.084 222 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 222 Q C 2.416 178.448 176.000 0.052 0.000 0.978 222 Q CA 1.676 57.525 55.803 0.078 0.000 0.844 222 Q CB -0.263 28.508 28.738 0.055 0.000 0.898 222 Q HN 0.579 nan 8.270 nan 0.000 0.426 223 A N 0.904 123.717 122.820 -0.012 0.000 1.898 223 A HA -0.050 4.271 4.320 0.001 0.000 0.216 223 A C 2.270 179.838 177.584 -0.027 0.000 1.181 223 A CA 1.455 53.477 52.037 -0.025 0.000 0.620 223 A CB -0.723 18.258 19.000 -0.033 0.000 0.819 223 A HN 0.386 nan 8.150 nan 0.000 0.442 224 A N -1.347 121.413 122.820 -0.099 0.000 1.930 224 A HA 0.003 4.324 4.320 0.001 0.000 0.217 224 A C 2.006 179.709 177.584 0.199 0.000 1.175 224 A CA 1.581 53.609 52.037 -0.015 0.000 0.627 224 A CB -0.648 18.230 19.000 -0.203 0.000 0.815 224 A HN 0.610 nan 8.150 nan 0.000 0.443 225 F N 0.934 120.878 119.950 -0.011 0.000 2.259 225 F HA -0.055 4.472 4.527 0.001 0.000 0.298 225 F C 2.619 178.457 175.800 0.064 0.000 1.088 225 F CA 1.204 59.225 58.000 0.035 0.000 1.358 225 F CB -0.633 38.356 39.000 -0.018 0.000 1.040 225 F HN 0.252 nan 8.300 nan 0.000 0.505 226 S N -0.352 115.318 115.700 -0.049 0.000 2.382 226 S HA -0.281 4.190 4.470 0.001 0.000 0.228 226 S C 2.183 176.703 174.600 -0.134 0.000 1.027 226 S CA 1.686 59.787 58.200 -0.165 0.000 0.991 226 S CB -0.580 62.574 63.200 -0.078 0.000 0.823 226 S HN 0.694 nan 8.310 nan 0.000 0.469 227 Q N -1.147 118.623 119.800 -0.049 0.000 2.046 227 Q HA -0.127 4.214 4.340 0.001 0.000 0.200 227 Q C 1.727 177.651 176.000 -0.127 0.000 0.975 227 Q CA 1.631 57.383 55.803 -0.086 0.000 0.836 227 Q CB -0.302 28.389 28.738 -0.078 0.000 0.896 227 Q HN 0.751 nan 8.270 nan 0.000 0.428 228 Y N 0.870 121.133 120.300 -0.062 0.000 2.333 228 Y HA -0.151 4.400 4.550 0.002 0.000 0.290 228 Y C 2.182 178.028 175.900 -0.091 0.000 1.144 228 Y CA 1.290 59.377 58.100 -0.023 0.000 1.228 228 Y CB 0.146 38.661 38.460 0.092 0.000 0.985 228 Y HN 0.084 nan 8.280 nan 0.000 0.542 229 K N 0.214 120.532 120.400 -0.137 0.000 2.026 229 K HA -0.203 4.118 4.320 0.001 0.000 0.208 229 K C 1.982 178.526 176.600 -0.095 0.000 1.048 229 K CA 1.650 57.809 56.287 -0.212 0.000 0.929 229 K CB -0.145 32.125 32.500 -0.385 0.000 0.713 229 K HN 0.273 nan 8.250 nan 0.000 0.439 230 K N 0.498 120.838 120.400 -0.099 0.000 2.057 230 K HA -0.109 4.212 4.320 0.001 0.000 0.207 230 K C 2.112 178.702 176.600 -0.017 0.000 1.049 230 K CA 1.268 57.520 56.287 -0.060 0.000 0.931 230 K CB -0.131 32.317 32.500 -0.086 0.000 0.714 230 K HN -0.054 nan 8.250 nan 0.000 0.440 231 V N 1.663 121.543 119.914 -0.056 0.000 2.295 231 V HA -0.255 3.866 4.120 0.001 0.000 0.246 231 V C 2.354 178.494 176.094 0.078 0.000 1.049 231 V CA 1.965 64.250 62.300 -0.025 0.000 1.024 231 V CB -0.445 31.276 31.823 -0.170 0.000 0.648 231 V HN 0.415 nan 8.190 nan 0.000 0.447 232 E N 0.139 120.382 120.200 0.071 0.000 2.085 232 E HA -0.212 4.139 4.350 0.001 0.000 0.194 232 E C 2.062 178.701 176.600 0.066 0.000 0.994 232 E CA 1.348 57.799 56.400 0.084 0.000 0.801 232 E CB -0.124 29.628 29.700 0.087 0.000 0.743 232 E HN 0.574 nan 8.360 nan 0.000 0.453 233 L N 0.388 121.650 121.223 0.065 0.000 2.552 233 L HA 0.066 4.407 4.340 0.001 0.000 0.227 233 L C 0.679 177.609 176.870 0.100 0.000 1.146 233 L CA -0.274 54.604 54.840 0.063 0.000 0.858 233 L CB -0.053 42.037 42.059 0.051 0.000 0.969 233 L HN 0.143 nan 8.230 nan 0.000 0.451 234 F N 3.317 123.260 119.950 -0.011 0.000 2.411 234 F HA 0.332 4.860 4.527 0.002 0.000 0.350 234 F C -1.621 174.177 175.800 -0.003 0.000 1.114 234 F CA -2.212 55.782 58.000 -0.010 0.000 1.135 234 F CB 0.933 39.920 39.000 -0.022 0.000 1.120 234 F HN -0.174 nan 8.300 nan 0.000 0.495 235 P HA 0.185 nan 4.420 nan 0.000 0.282 235 P C -0.436 176.716 177.300 -0.247 0.000 1.373 235 P CA 0.271 62.956 63.100 -0.692 0.000 1.001 235 P CB 0.497 31.621 31.700 -0.960 0.000 1.489 236 N N 0.164 118.770 118.700 -0.157 0.000 2.203 236 N HA 0.177 4.918 4.740 0.001 0.000 0.207 236 N C 0.794 176.299 175.510 -0.008 0.000 1.130 236 N CA 0.301 53.304 53.050 -0.079 0.000 0.861 236 N CB 1.112 39.551 38.487 -0.079 0.000 1.005 236 N HN 0.161 nan 8.380 nan 0.000 0.507 237 G N -0.057 108.753 108.800 0.018 0.000 2.537 237 G HA2 0.546 4.507 3.960 0.001 0.000 0.308 237 G HA3 0.546 4.507 3.960 0.001 0.000 0.308 237 G C -1.264 173.690 174.900 0.091 0.000 1.237 237 G CA -0.135 45.007 45.100 0.070 0.000 0.968 237 G HN -0.018 nan 8.290 nan 0.000 0.481 238 Q N -0.257 119.623 119.800 0.133 0.000 2.263 238 Q HA 0.525 4.866 4.340 0.001 0.000 0.262 238 Q C -0.792 175.278 176.000 0.117 0.000 0.984 238 Q CA -0.535 55.351 55.803 0.139 0.000 0.813 238 Q CB 1.914 30.769 28.738 0.194 0.000 1.299 238 Q HN 0.708 nan 8.270 nan 0.000 0.428 239 S N 2.675 118.409 115.700 0.057 0.000 2.541 239 S HA 0.839 5.310 4.470 0.001 0.000 0.283 239 S C -1.271 173.332 174.600 0.005 0.000 1.196 239 S CA -0.384 57.819 58.200 0.004 0.000 1.062 239 S CB 1.166 64.359 63.200 -0.012 0.000 1.009 239 S HN 0.709 nan 8.310 nan 0.000 0.502 240 V N 5.821 125.710 119.914 -0.042 0.000 2.653 240 V HA 0.639 4.760 4.120 0.001 0.000 0.298 240 V C 0.582 176.640 176.094 -0.060 0.000 1.097 240 V CA 0.723 63.008 62.300 -0.025 0.000 0.908 240 V CB 0.517 32.358 31.823 0.030 0.000 1.024 240 V HN 1.602 nan 8.190 nan 0.000 0.435 241 G N 6.306 115.081 108.800 -0.041 0.000 2.622 241 G HA2 -0.252 3.708 3.960 0.001 0.000 0.307 241 G HA3 -0.252 3.708 3.960 0.001 0.000 0.307 241 G C 0.403 175.271 174.900 -0.053 0.000 1.226 241 G CA 0.687 45.760 45.100 -0.045 0.000 0.997 241 G HN 0.897 nan 8.290 nan 0.000 0.551 242 E N 1.298 121.461 120.200 -0.061 0.000 2.463 242 E HA 0.130 4.481 4.350 0.001 0.000 0.193 242 E C 1.017 177.567 176.600 -0.084 0.000 1.041 242 E CA 0.239 56.605 56.400 -0.057 0.000 0.879 242 E CB 0.479 30.152 29.700 -0.044 0.000 0.997 242 E HN 0.498 nan 8.360 nan 0.000 0.478 243 K N 1.166 121.483 120.400 -0.139 0.000 2.156 243 K HA 0.471 4.792 4.320 0.001 0.000 0.254 243 K C -0.742 175.704 176.600 -0.257 0.000 0.950 243 K CA -0.446 55.701 56.287 -0.233 0.000 0.849 243 K CB 1.062 33.338 32.500 -0.374 0.000 1.100 243 K HN -0.140 nan 8.250 nan 0.000 0.434 244 I N 4.065 124.495 120.570 -0.233 0.000 2.466 244 I HA 0.291 4.462 4.170 0.001 0.000 0.289 244 I C -1.003 175.028 176.117 -0.143 0.000 1.026 244 I CA -0.893 60.327 61.300 -0.133 0.000 1.078 244 I CB 1.226 39.243 38.000 0.029 0.000 1.249 244 I HN 0.477 nan 8.210 nan 0.000 0.429 245 F N 4.788 124.784 119.950 0.077 0.000 2.385 245 F HA 0.563 5.091 4.527 0.001 0.000 0.336 245 F C 0.246 176.104 175.800 0.097 0.000 1.100 245 F CA -0.616 57.422 58.000 0.064 0.000 1.116 245 F CB 1.248 40.257 39.000 0.015 0.000 1.166 245 F HN 0.280 nan 8.300 nan 0.000 0.511 246 K N 0.957 121.550 120.400 0.323 0.000 2.581 246 K HA 0.353 4.673 4.320 0.001 0.000 0.249 246 K C -0.905 175.769 176.600 0.123 0.000 0.966 246 K CA -0.403 56.010 56.287 0.209 0.000 0.811 246 K CB 1.780 34.430 32.500 0.249 0.000 1.223 246 K HN 0.619 nan 8.250 nan 0.000 0.438 247 T N 2.452 117.023 114.554 0.028 0.000 2.882 247 T HA 0.550 4.901 4.350 0.001 0.000 0.287 247 T C 0.902 175.525 174.700 -0.129 0.000 0.992 247 T CA 0.030 62.093 62.100 -0.062 0.000 1.076 247 T CB 1.137 69.954 68.868 -0.086 0.000 0.961 247 T HN 0.643 nan 8.240 nan 0.000 0.490 248 A N 2.657 125.307 122.820 -0.282 0.000 2.119 248 A HA 0.404 4.725 4.320 0.001 0.000 0.216 248 A C 1.885 179.168 177.584 -0.501 0.000 1.152 248 A CA 1.045 52.782 52.037 -0.499 0.000 0.708 248 A CB -0.950 17.431 19.000 -1.032 0.000 0.805 248 A HN 1.865 nan 8.150 nan 0.000 0.460 249 G N -2.076 106.513 108.800 -0.352 0.000 2.159 249 G HA2 -0.245 3.716 3.960 0.001 0.000 0.256 249 G HA3 -0.245 3.716 3.960 0.001 0.000 0.256 249 G C 0.068 174.944 174.900 -0.041 0.000 0.977 249 G CA 0.585 45.596 45.100 -0.148 0.000 0.652 249 G HN 1.352 nan 8.290 nan 0.000 0.531 250 F N -1.055 118.900 119.950 0.008 0.000 2.675 250 F HA 0.865 5.392 4.527 0.000 0.000 0.324 250 F C 0.023 175.833 175.800 0.016 0.000 1.106 250 F CA -1.700 56.306 58.000 0.010 0.000 0.970 250 F CB 1.028 40.036 39.000 0.013 0.000 1.385 250 F HN 0.586 nan 8.300 nan 0.000 0.489 251 V N -0.384 119.743 119.914 0.356 0.000 2.612 251 V HA 0.856 4.977 4.120 0.001 0.000 0.301 251 V C -0.823 175.448 176.094 0.295 0.000 1.046 251 V CA -0.723 61.714 62.300 0.227 0.000 0.946 251 V CB 1.545 33.436 31.823 0.114 0.000 1.003 251 V HN 0.862 nan 8.190 nan 0.000 0.459 252 K N 2.663 123.219 120.400 0.259 0.000 2.556 252 K HA 0.598 4.919 4.320 0.001 0.000 0.274 252 K C -3.112 173.672 176.600 0.306 0.000 0.966 252 K CA -1.818 54.616 56.287 0.246 0.000 0.865 252 K CB 2.442 35.091 32.500 0.248 0.000 1.444 252 K HN 0.444 nan 8.250 nan 0.000 0.433 253 P HA 0.137 nan 4.420 nan 0.000 0.272 253 P C 0.648 178.069 177.300 0.201 0.000 1.240 253 P CA -0.371 62.916 63.100 0.312 0.000 0.791 253 P CB 0.339 32.147 31.700 0.180 0.000 0.978 254 F N 1.455 121.289 119.950 -0.193 0.000 2.065 254 F HA -0.273 4.255 4.527 0.001 0.000 0.298 254 F C 2.049 177.702 175.800 -0.245 0.000 1.112 254 F CA 2.384 60.023 58.000 -0.601 0.000 1.212 254 F CB -1.153 37.304 39.000 -0.904 0.000 0.975 254 F HN 0.195 nan 8.300 nan 0.000 0.476 255 T N -0.114 114.387 114.554 -0.087 0.000 2.788 255 T HA -0.193 4.158 4.350 0.001 0.000 0.268 255 T C 1.619 176.212 174.700 -0.179 0.000 1.044 255 T CA 1.811 63.828 62.100 -0.138 0.000 1.139 255 T CB -0.265 68.619 68.868 0.026 0.000 0.867 255 T HN 0.263 nan 8.240 nan 0.000 0.454 256 E N 1.067 121.215 120.200 -0.086 0.000 2.072 256 E HA 0.101 4.452 4.350 0.001 0.000 0.190 256 E C 2.387 178.951 176.600 -0.060 0.000 0.982 256 E CA 0.992 57.369 56.400 -0.038 0.000 0.803 256 E CB -0.433 29.285 29.700 0.031 0.000 0.755 256 E HN 0.456 nan 8.360 nan 0.000 0.453 257 A N 0.760 123.525 122.820 -0.093 0.000 1.902 257 A HA -0.294 4.027 4.320 0.001 0.000 0.217 257 A C 2.180 179.638 177.584 -0.210 0.000 1.181 257 A CA 1.856 53.841 52.037 -0.088 0.000 0.623 257 A CB -0.592 18.397 19.000 -0.019 0.000 0.818 257 A HN 0.294 nan 8.150 nan 0.000 0.443 258 Q N -1.020 118.518 119.800 -0.437 0.000 2.084 258 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 258 Q C 1.976 177.841 176.000 -0.225 0.000 0.978 258 Q CA 1.604 57.143 55.803 -0.440 0.000 0.844 258 Q CB -0.216 28.078 28.738 -0.740 0.000 0.898 258 Q HN 0.507 nan 8.270 nan 0.000 0.426 259 L N 0.647 121.767 121.223 -0.172 0.000 2.046 259 L HA -0.145 4.196 4.340 0.001 0.000 0.208 259 L C 2.078 178.923 176.870 -0.042 0.000 1.077 259 L CA 1.504 56.293 54.840 -0.085 0.000 0.747 259 L CB -0.554 41.470 42.059 -0.057 0.000 0.896 259 L HN 0.314 nan 8.230 nan 0.000 0.432 260 L N -1.566 119.643 121.223 -0.024 0.000 2.013 260 L HA -0.343 3.998 4.340 0.001 0.000 0.212 260 L C 2.614 179.495 176.870 0.018 0.000 1.073 260 L CA 1.779 56.635 54.840 0.026 0.000 0.753 260 L CB -0.729 41.372 42.059 0.069 0.000 0.890 260 L HN 0.398 nan 8.230 nan 0.000 0.432 261 c N -0.766 117.813 118.600 -0.036 0.000 2.432 261 c HA -0.158 4.413 4.570 0.001 0.000 0.277 261 c C 3.085 177.142 174.090 -0.056 0.000 1.249 261 c CA 1.471 57.759 56.329 -0.069 0.000 1.725 261 c CB -1.102 41.319 42.510 -0.148 0.000 2.028 261 c HN 0.690 nan 8.230 nan 0.000 0.477 262 T N -1.043 113.476 114.554 -0.058 0.000 2.857 262 T HA -0.176 4.175 4.350 0.001 0.000 0.266 262 T C 1.602 176.304 174.700 0.003 0.000 1.048 262 T CA 1.232 63.309 62.100 -0.039 0.000 1.139 262 T CB -0.489 68.352 68.868 -0.046 0.000 0.874 262 T HN 0.634 nan 8.240 nan 0.000 0.455 263 Q N 0.871 120.678 119.800 0.012 0.000 2.291 263 Q HA 0.177 4.518 4.340 0.001 0.000 0.205 263 Q C 2.335 178.373 176.000 0.063 0.000 0.970 263 Q CA 1.132 56.954 55.803 0.032 0.000 0.876 263 Q CB -0.263 28.491 28.738 0.027 0.000 0.935 263 Q HN 0.749 nan 8.270 nan 0.000 0.455 264 A N -0.211 122.670 122.820 0.102 0.000 2.251 264 A HA 0.333 4.653 4.320 0.001 0.000 0.209 264 A C 1.356 179.094 177.584 0.256 0.000 1.187 264 A CA 0.666 52.812 52.037 0.180 0.000 0.823 264 A CB -0.111 19.055 19.000 0.277 0.000 0.846 264 A HN 0.414 nan 8.150 nan 0.000 0.486 265 G N -2.251 106.646 108.800 0.162 0.000 2.141 265 G HA2 -0.007 3.954 3.960 0.001 0.000 0.242 265 G HA3 -0.007 3.954 3.960 0.001 0.000 0.242 265 G C 0.678 175.666 174.900 0.146 0.000 0.982 265 G CA 0.413 45.604 45.100 0.151 0.000 0.662 265 G HN 1.376 nan 8.290 nan 0.000 0.527 266 G N -0.992 107.811 108.800 0.005 0.000 3.212 266 G HA2 0.892 4.852 3.960 0.001 0.000 0.188 266 G HA3 0.892 4.852 3.960 0.001 0.000 0.188 266 G C -0.315 174.432 174.900 -0.256 0.000 1.254 266 G CA 0.414 45.305 45.100 -0.348 0.000 0.957 266 G HN 1.295 nan 8.290 nan 0.000 0.596 267 Q N -1.583 118.020 119.800 -0.328 0.000 2.590 267 Q HA 0.561 4.902 4.340 0.001 0.000 0.295 267 Q C -1.344 174.548 176.000 -0.180 0.000 0.973 267 Q CA -0.920 54.770 55.803 -0.188 0.000 0.768 267 Q CB 1.315 29.988 28.738 -0.108 0.000 1.479 267 Q HN 0.394 nan 8.270 nan 0.000 0.419 268 L N 1.541 122.699 121.223 -0.109 0.000 2.483 268 L HA 0.361 4.702 4.340 0.001 0.000 0.275 268 L C 0.460 177.330 176.870 -0.000 0.000 1.220 268 L CA -0.008 54.794 54.840 -0.064 0.000 0.833 268 L CB 0.540 42.573 42.059 -0.044 0.000 1.102 268 L HN 0.882 nan 8.230 nan 0.000 0.490 269 A N 2.313 125.154 122.820 0.035 0.000 2.580 269 A HA 0.152 4.473 4.320 0.001 0.000 0.244 269 A C 0.256 177.903 177.584 0.104 0.000 1.045 269 A CA 0.287 52.405 52.037 0.135 0.000 0.761 269 A CB -0.171 18.798 19.000 -0.052 0.000 0.962 269 A HN 0.634 nan 8.150 nan 0.000 0.512 270 S N 4.990 120.818 115.700 0.213 0.000 2.158 270 S HA 0.386 4.857 4.470 0.001 0.000 0.160 270 S C -2.912 171.836 174.600 0.247 0.000 1.693 270 S CA -0.805 57.511 58.200 0.192 0.000 1.251 270 S CB 0.817 64.102 63.200 0.141 0.000 1.153 270 S HN 0.602 nan 8.310 nan 0.000 0.439 271 P HA 0.268 nan 4.420 nan 0.000 0.271 271 P C 0.093 177.570 177.300 0.294 0.000 1.226 271 P CA -0.164 63.117 63.100 0.302 0.000 0.765 271 P CB 0.494 32.374 31.700 0.301 0.000 0.835 272 R N 1.070 121.641 120.500 0.118 0.000 2.509 272 R HA 0.256 4.597 4.340 0.001 0.000 0.300 272 R C 0.255 176.522 176.300 -0.055 0.000 0.985 272 R CA 0.017 56.187 56.100 0.117 0.000 1.092 272 R CB 0.294 30.613 30.300 0.031 0.000 1.237 272 R HN 0.595 nan 8.270 nan 0.000 0.546 273 S N -2.484 112.970 115.700 -0.411 0.000 2.587 273 S HA 0.454 4.925 4.470 0.001 0.000 0.269 273 S C 0.528 174.506 174.600 -1.037 0.000 1.154 273 S CA -0.466 57.373 58.200 -0.602 0.000 0.824 273 S CB 1.423 64.490 63.200 -0.220 0.000 1.118 273 S HN -0.034 nan 8.310 nan 0.000 0.462 274 A N 1.228 123.602 122.820 -0.744 0.000 1.940 274 A HA 0.192 4.513 4.320 0.001 0.000 0.219 274 A C 2.292 179.767 177.584 -0.183 0.000 1.176 274 A CA 2.327 54.155 52.037 -0.348 0.000 0.631 274 A CB -1.605 17.384 19.000 -0.019 0.000 0.814 274 A HN 1.645 nan 8.150 nan 0.000 0.446 275 A N -0.325 122.411 122.820 -0.139 0.000 1.898 275 A HA -0.161 4.160 4.320 0.001 0.000 0.216 275 A C 1.940 179.517 177.584 -0.012 0.000 1.181 275 A CA 1.574 53.580 52.037 -0.052 0.000 0.620 275 A CB -0.513 18.464 19.000 -0.038 0.000 0.819 275 A HN 0.633 nan 8.150 nan 0.000 0.442 276 E N -0.605 119.579 120.200 -0.027 0.000 2.077 276 E HA -0.217 4.134 4.350 0.001 0.000 0.193 276 E C 1.949 178.633 176.600 0.140 0.000 0.989 276 E CA 1.257 57.740 56.400 0.138 0.000 0.800 276 E CB -0.231 29.554 29.700 0.141 0.000 0.746 276 E HN 0.688 nan 8.360 nan 0.000 0.452 277 N N 0.571 119.266 118.700 -0.008 0.000 2.188 277 N HA -0.133 4.608 4.740 0.001 0.000 0.184 277 N C 1.639 177.170 175.510 0.036 0.000 1.018 277 N CA 1.338 54.423 53.050 0.058 0.000 0.858 277 N CB -0.029 38.550 38.487 0.153 0.000 0.989 277 N HN 0.132 nan 8.380 nan 0.000 0.426 278 A N 0.121 122.957 122.820 0.027 0.000 1.930 278 A HA 0.093 4.414 4.320 0.001 0.000 0.217 278 A C 2.282 179.884 177.584 0.029 0.000 1.175 278 A CA 1.648 53.703 52.037 0.029 0.000 0.627 278 A CB -1.057 17.959 19.000 0.026 0.000 0.815 278 A HN 0.412 nan 8.150 nan 0.000 0.443 279 A N -0.394 122.465 122.820 0.065 0.000 1.898 279 A HA -0.009 4.311 4.320 0.001 0.000 0.216 279 A C 2.114 179.710 177.584 0.020 0.000 1.181 279 A CA 1.681 53.783 52.037 0.109 0.000 0.620 279 A CB -0.624 18.523 19.000 0.246 0.000 0.819 279 A HN 0.674 nan 8.150 nan 0.000 0.442 280 L N 0.000 121.113 121.223 -0.183 0.000 2.017 280 L HA -0.216 4.125 4.340 0.001 0.000 0.208 280 L C 2.504 179.241 176.870 -0.222 0.000 1.073 280 L CA 2.697 57.231 54.840 -0.510 0.000 0.745 280 L CB -0.851 40.728 42.059 -0.800 0.000 0.894 280 L HN 0.615 nan 8.230 nan 0.000 0.432 281 Q N -0.952 118.783 119.800 -0.108 0.000 2.152 281 Q HA -0.288 4.053 4.340 0.001 0.000 0.206 281 Q C 2.110 178.094 176.000 -0.027 0.000 0.985 281 Q CA 2.156 57.935 55.803 -0.040 0.000 0.863 281 Q CB -0.129 28.616 28.738 0.012 0.000 0.904 281 Q HN 0.710 nan 8.270 nan 0.000 0.422 282 Q N -0.051 119.739 119.800 -0.017 0.000 2.135 282 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 282 Q C 2.234 178.229 176.000 -0.010 0.000 0.981 282 Q CA 1.322 57.125 55.803 0.001 0.000 0.856 282 Q CB -0.093 28.658 28.738 0.021 0.000 0.902 282 Q HN 0.442 nan 8.270 nan 0.000 0.425 283 L N -0.150 121.054 121.223 -0.031 0.000 2.056 283 L HA -0.157 4.184 4.340 0.001 0.000 0.207 283 L C 2.384 179.225 176.870 -0.048 0.000 1.078 283 L CA 0.651 55.468 54.840 -0.039 0.000 0.749 283 L CB -0.414 41.611 42.059 -0.056 0.000 0.901 283 L HN 0.076 nan 8.230 nan 0.000 0.433 284 V N -0.610 119.267 119.914 -0.062 0.000 2.332 284 V HA -0.266 3.855 4.120 0.001 0.000 0.248 284 V C 2.428 178.510 176.094 -0.019 0.000 1.055 284 V CA 1.561 63.832 62.300 -0.049 0.000 1.038 284 V CB -0.234 31.558 31.823 -0.053 0.000 0.651 284 V HN 0.189 nan 8.190 nan 0.000 0.450 285 V N 0.162 120.071 119.914 -0.008 0.000 2.295 285 V HA -0.272 3.849 4.120 0.001 0.000 0.246 285 V C 2.712 178.805 176.094 -0.001 0.000 1.049 285 V CA 2.107 64.409 62.300 0.003 0.000 1.024 285 V CB -1.126 30.703 31.823 0.009 0.000 0.648 285 V HN 0.570 nan 8.190 nan 0.000 0.447 286 A N -0.382 122.435 122.820 -0.005 0.000 1.908 286 A HA -0.210 4.111 4.320 0.001 0.000 0.218 286 A C 2.140 179.715 177.584 -0.015 0.000 1.181 286 A CA 1.735 53.767 52.037 -0.007 0.000 0.627 286 A CB -0.352 18.641 19.000 -0.011 0.000 0.818 286 A HN 0.435 nan 8.150 nan 0.000 0.445 287 K N -0.952 119.435 120.400 -0.022 0.000 2.400 287 K HA -0.001 4.320 4.320 0.001 0.000 0.194 287 K C 0.466 177.058 176.600 -0.012 0.000 1.033 287 K CA 0.509 56.782 56.287 -0.023 0.000 1.021 287 K CB -0.547 31.932 32.500 -0.035 0.000 0.808 287 K HN 0.539 nan 8.250 nan 0.000 0.505 288 N N 2.168 120.864 118.700 -0.008 0.000 2.716 288 N HA -0.182 4.559 4.740 0.001 0.000 0.250 288 N C -1.410 174.100 175.510 -0.000 0.000 1.033 288 N CA 0.640 53.690 53.050 -0.001 0.000 0.727 288 N CB -0.571 37.916 38.487 0.000 0.000 0.950 288 N HN 0.149 nan 8.380 nan 0.000 0.541 289 E N -0.630 119.567 120.200 -0.006 0.000 2.287 289 E HA 0.472 4.823 4.350 0.001 0.000 0.274 289 E C -0.388 176.199 176.600 -0.021 0.000 0.896 289 E CA -0.420 55.974 56.400 -0.011 0.000 0.788 289 E CB 1.350 31.039 29.700 -0.018 0.000 1.244 289 E HN 0.386 nan 8.360 nan 0.000 0.408 290 A N 2.162 124.981 122.820 -0.002 0.000 2.520 290 A HA 0.503 4.824 4.320 0.001 0.000 0.235 290 A C 0.036 177.539 177.584 -0.136 0.000 1.065 290 A CA 0.494 52.516 52.037 -0.025 0.000 0.764 290 A CB 0.330 19.366 19.000 0.060 0.000 1.002 290 A HN 0.575 nan 8.150 nan 0.000 0.502 291 A N 1.109 123.820 122.820 -0.182 0.000 2.380 291 A HA 0.739 5.060 4.320 0.001 0.000 0.315 291 A C -0.670 176.775 177.584 -0.230 0.000 1.101 291 A CA -0.595 51.324 52.037 -0.198 0.000 0.771 291 A CB 0.529 19.443 19.000 -0.144 0.000 1.287 291 A HN 0.644 nan 8.150 nan 0.000 0.436 292 F N 0.901 120.811 119.950 -0.067 0.000 2.471 292 F HA 0.412 4.941 4.527 0.003 0.000 0.353 292 F C 0.689 176.424 175.800 -0.108 0.000 1.113 292 F CA 0.086 58.061 58.000 -0.042 0.000 1.262 292 F CB 0.568 39.633 39.000 0.107 0.000 1.146 292 F HN 0.365 nan 8.300 nan 0.000 0.578 293 L N 1.461 122.738 121.223 0.090 0.000 2.440 293 L HA 0.317 4.658 4.340 0.001 0.000 0.262 293 L C 1.342 178.280 176.870 0.113 0.000 1.072 293 L CA -0.419 54.382 54.840 -0.066 0.000 0.798 293 L CB 1.023 42.838 42.059 -0.407 0.000 1.307 293 L HN 0.685 nan 8.230 nan 0.000 0.475 294 S N -0.813 114.942 115.700 0.092 0.000 2.489 294 S HA 0.065 4.536 4.470 0.001 0.000 0.228 294 S C 0.577 175.318 174.600 0.235 0.000 0.995 294 S CA 0.078 58.397 58.200 0.198 0.000 0.934 294 S CB -0.146 63.148 63.200 0.158 0.000 0.771 294 S HN 0.417 nan 8.310 nan 0.000 0.522 295 M N 2.811 122.478 119.600 0.111 0.000 2.249 295 M HA 0.483 4.964 4.480 0.001 0.000 0.351 295 M C 0.251 176.642 176.300 0.152 0.000 1.180 295 M CA 0.166 55.528 55.300 0.103 0.000 1.127 295 M CB 1.489 34.093 32.600 0.006 0.000 1.546 295 M HN 0.351 nan 8.290 nan 0.000 0.461 296 T N -2.699 111.930 114.554 0.125 0.000 2.864 296 T HA 0.597 4.948 4.350 0.001 0.000 0.299 296 T C -0.662 173.852 174.700 -0.310 0.000 1.166 296 T CA -0.934 61.151 62.100 -0.024 0.000 1.007 296 T CB 1.551 70.279 68.868 -0.234 0.000 1.219 296 T HN 0.750 nan 8.240 nan 0.000 0.506 297 D N 0.169 120.128 120.400 -0.734 0.000 2.670 297 D HA 0.211 4.852 4.640 0.001 0.000 0.255 297 D C 1.008 177.066 176.300 -0.403 0.000 1.286 297 D CA -0.476 53.056 54.000 -0.780 0.000 0.830 297 D CB 0.002 40.005 40.800 -1.328 0.000 1.065 297 D HN 0.360 nan 8.370 nan 0.000 0.486 298 S N 0.626 116.159 115.700 -0.278 0.000 2.383 298 S HA -0.184 4.287 4.470 0.001 0.000 0.229 298 S C 1.687 176.205 174.600 -0.136 0.000 1.030 298 S CA 1.167 59.258 58.200 -0.181 0.000 1.002 298 S CB 0.083 63.198 63.200 -0.142 0.000 0.829 298 S HN 0.451 nan 8.310 nan 0.000 0.467 299 K N 0.653 120.977 120.400 -0.126 0.000 1.991 299 K HA -0.014 4.307 4.320 0.001 0.000 0.207 299 K C -0.220 176.323 176.600 -0.094 0.000 1.045 299 K CA 1.088 57.322 56.287 -0.088 0.000 0.937 299 K CB 0.076 32.538 32.500 -0.064 0.000 0.720 299 K HN 0.169 nan 8.250 nan 0.000 0.438 300 T N 1.719 116.200 114.554 -0.122 0.000 2.892 300 T HA 0.106 4.457 4.350 0.001 0.000 0.311 300 T C -1.425 173.178 174.700 -0.162 0.000 1.033 300 T CA -0.609 61.423 62.100 -0.113 0.000 0.991 300 T CB 1.508 70.327 68.868 -0.082 0.000 0.981 300 T HN 0.162 nan 8.240 nan 0.000 0.457 301 E N 2.011 122.124 120.200 -0.145 0.000 2.708 301 E HA 0.252 4.602 4.350 0.001 0.000 0.260 301 E C 1.428 177.937 176.600 -0.152 0.000 0.937 301 E CA 1.777 58.079 56.400 -0.163 0.000 0.953 301 E CB -0.321 29.315 29.700 -0.106 0.000 0.915 301 E HN 0.908 nan 8.360 nan 0.000 0.487 302 G N 4.336 113.021 108.800 -0.193 0.000 2.225 302 G HA2 -0.315 3.646 3.960 0.001 0.000 0.254 302 G HA3 -0.315 3.646 3.960 0.001 0.000 0.254 302 G C -0.020 174.847 174.900 -0.054 0.000 0.988 302 G CA 0.437 45.482 45.100 -0.091 0.000 0.625 302 G HN 0.498 nan 8.290 nan 0.000 0.527 303 K N 0.614 120.921 120.400 -0.155 0.000 2.414 303 K HA 0.516 4.837 4.320 0.001 0.000 0.251 303 K C -0.718 175.793 176.600 -0.149 0.000 1.037 303 K CA -0.625 55.621 56.287 -0.069 0.000 0.980 303 K CB 0.518 32.983 32.500 -0.057 0.000 1.280 303 K HN 0.118 nan 8.250 nan 0.000 0.451 304 F N 1.776 121.747 119.950 0.035 0.000 2.456 304 F HA 0.102 4.630 4.527 0.002 0.000 0.358 304 F C 1.337 177.103 175.800 -0.057 0.000 1.095 304 F CA 0.202 58.220 58.000 0.030 0.000 1.216 304 F CB 1.057 40.157 39.000 0.167 0.000 1.125 304 F HN 0.371 nan 8.300 nan 0.000 0.549 305 T N 0.294 114.865 114.554 0.027 0.000 2.906 305 T HA 0.555 4.906 4.350 0.001 0.000 0.295 305 T C -0.743 173.897 174.700 -0.100 0.000 1.075 305 T CA -0.900 61.159 62.100 -0.069 0.000 1.005 305 T CB 0.942 69.808 68.868 -0.003 0.000 1.136 305 T HN 0.241 nan 8.240 nan 0.000 0.498 306 Y N 1.347 121.716 120.300 0.114 0.000 2.296 306 Y HA 0.294 4.845 4.550 0.000 0.000 0.343 306 Y C -1.282 174.662 175.900 0.072 0.000 1.292 306 Y CA -1.731 56.423 58.100 0.091 0.000 1.490 306 Y CB -0.227 38.279 38.460 0.077 0.000 1.359 306 Y HN 0.455 nan 8.280 nan 0.000 0.599 307 P HA -0.143 nan 4.420 nan 0.000 0.223 307 P C 1.181 178.548 177.300 0.112 0.000 1.144 307 P CA 2.000 65.185 63.100 0.143 0.000 0.783 307 P CB -0.123 31.642 31.700 0.108 0.000 0.771 308 T N -5.600 109.035 114.554 0.135 0.000 3.113 308 T HA 0.243 4.593 4.350 0.001 0.000 0.256 308 T C 1.632 176.392 174.700 0.100 0.000 1.131 308 T CA 0.770 62.929 62.100 0.098 0.000 1.074 308 T CB -0.781 68.139 68.868 0.087 0.000 0.944 308 T HN 0.226 nan 8.240 nan 0.000 0.516 309 G N 1.081 109.953 108.800 0.120 0.000 2.195 309 G HA2 -0.261 3.700 3.960 0.001 0.000 0.246 309 G HA3 -0.261 3.700 3.960 0.001 0.000 0.246 309 G C -0.128 174.838 174.900 0.109 0.000 0.984 309 G CA 0.151 45.304 45.100 0.089 0.000 0.633 309 G HN 0.866 nan 8.290 nan 0.000 0.525 310 E N 1.376 121.684 120.200 0.180 0.000 2.413 310 E HA 0.444 4.795 4.350 0.001 0.000 0.263 310 E C 0.569 177.290 176.600 0.200 0.000 1.015 310 E CA 0.177 56.711 56.400 0.223 0.000 0.916 310 E CB 0.274 30.159 29.700 0.309 0.000 0.947 310 E HN 0.252 nan 8.360 nan 0.000 0.440 311 S N 3.162 118.946 115.700 0.140 0.000 2.593 311 S HA 0.163 4.634 4.470 0.001 0.000 0.269 311 S C 0.218 174.871 174.600 0.088 0.000 1.334 311 S CA -0.663 57.583 58.200 0.076 0.000 1.015 311 S CB 0.434 63.685 63.200 0.085 0.000 0.912 311 S HN 0.418 nan 8.310 nan 0.000 0.541 312 L N 2.204 123.421 121.223 -0.011 0.000 2.453 312 L HA 0.095 4.436 4.340 0.001 0.000 0.272 312 L C 1.327 178.332 176.870 0.224 0.000 1.182 312 L CA -0.344 54.505 54.840 0.016 0.000 0.858 312 L CB 0.224 42.306 42.059 0.038 0.000 1.120 312 L HN 0.643 nan 8.230 nan 0.000 0.474 313 V N 0.752 120.897 119.914 0.385 0.000 3.660 313 V HA 0.185 4.305 4.120 0.001 0.000 0.276 313 V C -0.141 176.126 176.094 0.288 0.000 1.317 313 V CA 0.056 62.526 62.300 0.284 0.000 1.097 313 V CB -0.556 31.420 31.823 0.255 0.000 0.863 313 V HN 0.699 nan 8.190 nan 0.000 0.438 314 Y N 0.778 121.172 120.300 0.156 0.000 2.519 314 Y HA 0.684 5.235 4.550 0.001 0.000 0.336 314 Y C -0.739 175.096 175.900 -0.108 0.000 1.089 314 Y CA -0.097 58.022 58.100 0.031 0.000 1.025 314 Y CB 1.940 40.439 38.460 0.066 0.000 1.318 314 Y HN 0.228 nan 8.280 nan 0.000 0.452 315 S N 3.208 118.177 115.700 -1.218 0.000 2.579 315 S HA 0.489 4.960 4.470 0.001 0.000 0.272 315 S C -1.605 171.729 174.600 -2.110 0.000 1.141 315 S CA -0.920 56.239 58.200 -1.737 0.000 0.843 315 S CB 1.883 64.470 63.200 -1.020 0.000 1.122 315 S HN 0.681 nan 8.310 nan 0.000 0.468 316 N N 0.457 117.613 118.700 -2.574 0.000 2.646 316 N HA 0.318 5.058 4.740 0.001 0.000 0.303 316 N C -1.736 173.185 175.510 -0.981 0.000 1.921 316 N CA -0.556 51.603 53.050 -1.485 0.000 0.872 316 N CB 0.068 37.896 38.487 -1.099 0.000 1.327 316 N HN 0.725 nan 8.380 nan 0.000 0.492 317 W N 1.725 122.677 121.300 -0.581 0.000 2.264 317 W HA 0.378 5.039 4.660 0.001 0.000 0.331 317 W C 1.146 177.585 176.519 -0.132 0.000 1.364 317 W CA -0.762 56.439 57.345 -0.240 0.000 1.253 317 W CB 0.501 29.850 29.460 -0.185 0.000 1.215 317 W HN 0.196 nan 8.180 nan 0.000 0.561 318 A N 5.501 128.472 122.820 0.253 0.000 2.448 318 A HA 0.261 4.582 4.320 0.001 0.000 0.239 318 A C -2.133 175.538 177.584 0.145 0.000 1.080 318 A CA -1.135 51.019 52.037 0.195 0.000 0.779 318 A CB -0.504 18.670 19.000 0.289 0.000 1.026 318 A HN 0.410 nan 8.150 nan 0.000 0.499 319 P HA 0.244 nan 4.420 nan 0.000 0.264 319 P C 0.998 178.321 177.300 0.038 0.000 1.193 319 P CA 1.947 65.077 63.100 0.049 0.000 0.763 319 P CB 0.565 32.285 31.700 0.034 0.000 0.810 320 G N 1.358 110.158 108.800 0.000 0.000 2.205 320 G HA2 -0.196 3.765 3.960 0.001 0.000 0.261 320 G HA3 -0.196 3.765 3.960 0.001 0.000 0.261 320 G C 0.110 174.972 174.900 -0.064 0.000 0.980 320 G CA -0.211 44.873 45.100 -0.027 0.000 0.632 320 G HN 0.526 nan 8.290 nan 0.000 0.533 321 E N 1.303 121.465 120.200 -0.064 0.000 2.248 321 E HA 0.485 4.836 4.350 0.001 0.000 0.272 321 E C -2.353 173.881 176.600 -0.610 0.000 1.008 321 E CA -1.886 54.407 56.400 -0.178 0.000 0.856 321 E CB 1.517 31.254 29.700 0.061 0.000 1.120 321 E HN 0.248 nan 8.360 nan 0.000 0.397 322 P HA 0.109 nan 4.420 nan 0.000 0.278 322 P C 0.016 177.153 177.300 -0.272 0.000 1.238 322 P CA -0.223 62.492 63.100 -0.642 0.000 0.794 322 P CB 0.567 31.800 31.700 -0.779 0.000 0.955 323 N N 0.369 118.998 118.700 -0.118 0.000 2.177 323 N HA -0.006 4.735 4.740 0.001 0.000 0.218 323 N C 0.007 175.503 175.510 -0.022 0.000 1.182 323 N CA -0.232 52.781 53.050 -0.062 0.000 0.882 323 N CB -0.760 37.707 38.487 -0.033 0.000 1.052 323 N HN 0.241 nan 8.380 nan 0.000 0.519 324 D N 1.026 121.426 120.400 0.000 0.000 2.720 324 D HA -0.257 4.384 4.640 0.001 0.000 0.229 324 D C -0.898 175.411 176.300 0.014 0.000 1.198 324 D CA 0.804 54.815 54.000 0.018 0.000 0.639 324 D CB -1.295 39.504 40.800 -0.003 0.000 1.003 324 D HN 0.559 nan 8.370 nan 0.000 0.411 325 D N -0.686 119.729 120.400 0.025 0.000 2.533 325 D HA 0.342 4.983 4.640 0.001 0.000 0.236 325 D C 1.703 178.017 176.300 0.022 0.000 1.137 325 D CA 1.749 55.764 54.000 0.024 0.000 0.867 325 D CB 0.184 41.006 40.800 0.037 0.000 1.170 325 D HN 0.460 nan 8.370 nan 0.000 0.474 326 G N 2.467 111.275 108.800 0.014 0.000 2.175 326 G HA2 -0.229 3.731 3.960 0.001 0.000 0.265 326 G HA3 -0.229 3.731 3.960 0.001 0.000 0.265 326 G C 1.098 176.001 174.900 0.006 0.000 0.979 326 G CA 0.594 45.702 45.100 0.012 0.000 0.663 326 G HN 1.696 nan 8.290 nan 0.000 0.533 327 G N -1.393 107.409 108.800 0.003 0.000 2.148 327 G HA2 0.088 4.049 3.960 0.001 0.000 0.254 327 G HA3 0.088 4.049 3.960 0.001 0.000 0.254 327 G C 0.704 175.600 174.900 -0.007 0.000 0.981 327 G CA 1.590 46.686 45.100 -0.006 0.000 0.670 327 G HN 2.449 nan 8.290 nan 0.000 0.528 328 S N -1.201 114.501 115.700 0.004 0.000 2.828 328 S HA 0.498 4.969 4.470 0.001 0.000 0.240 328 S C -0.434 174.177 174.600 0.018 0.000 0.912 328 S CA -0.310 57.892 58.200 0.003 0.000 1.100 328 S CB 0.550 63.755 63.200 0.007 0.000 1.271 328 S HN 0.405 nan 8.310 nan 0.000 0.476 329 E N 1.172 121.390 120.200 0.030 0.000 2.149 329 E HA 0.337 4.688 4.350 0.001 0.000 0.255 329 E C -0.908 175.742 176.600 0.084 0.000 0.888 329 E CA -0.491 55.950 56.400 0.068 0.000 0.742 329 E CB 1.123 30.879 29.700 0.094 0.000 1.164 329 E HN 0.239 nan 8.360 nan 0.000 0.422 330 D N 1.145 121.564 120.400 0.031 0.000 2.500 330 D HA 0.107 4.748 4.640 0.001 0.000 0.217 330 D C 0.084 176.384 176.300 0.001 0.000 1.159 330 D CA 0.044 54.026 54.000 -0.030 0.000 0.828 330 D CB 0.407 41.115 40.800 -0.153 0.000 1.039 330 D HN 0.250 nan 8.370 nan 0.000 0.512 331 c N 0.235 118.838 118.600 0.005 0.000 2.423 331 c HA 0.740 5.311 4.570 0.001 0.000 0.378 331 c C 0.188 174.386 174.090 0.180 0.000 1.244 331 c CA -0.614 55.673 56.329 -0.069 0.000 1.978 331 c CB 2.139 44.446 42.510 -0.338 0.000 2.252 331 c HN -0.081 nan 8.230 nan 0.000 0.526 332 V N 1.521 121.519 119.914 0.141 0.000 2.588 332 V HA 0.466 4.587 4.120 0.001 0.000 0.304 332 V C -0.432 175.658 176.094 -0.007 0.000 1.042 332 V CA -0.431 61.880 62.300 0.018 0.000 0.877 332 V CB 1.604 33.272 31.823 -0.259 0.000 0.996 332 V HN 0.996 nan 8.190 nan 0.000 0.425 333 E N 4.597 124.701 120.200 -0.160 0.000 2.207 333 E HA 0.748 5.099 4.350 0.001 0.000 0.270 333 E C -1.027 175.270 176.600 -0.504 0.000 0.927 333 E CA -0.831 55.376 56.400 -0.321 0.000 0.799 333 E CB 3.132 32.622 29.700 -0.351 0.000 1.172 333 E HN 0.630 nan 8.360 nan 0.000 0.404 334 I N 2.935 123.239 120.570 -0.443 0.000 2.354 334 I HA 0.336 4.507 4.170 0.001 0.000 0.292 334 I C -1.141 174.848 176.117 -0.214 0.000 0.989 334 I CA -0.929 60.158 61.300 -0.354 0.000 1.188 334 I CB 0.428 38.268 38.000 -0.266 0.000 1.342 334 I HN 0.507 nan 8.210 nan 0.000 0.457 335 F N 3.828 123.792 119.950 0.023 0.000 2.368 335 F HA 0.209 4.737 4.527 0.002 0.000 0.308 335 F C 2.127 177.928 175.800 0.002 0.000 1.198 335 F CA -0.436 57.568 58.000 0.006 0.000 1.130 335 F CB 0.335 39.352 39.000 0.029 0.000 1.300 335 F HN 0.580 nan 8.300 nan 0.000 0.537 336 T N -2.359 112.327 114.554 0.220 0.000 2.929 336 T HA -0.183 4.167 4.350 0.001 0.000 0.271 336 T C 1.094 175.855 174.700 0.101 0.000 1.085 336 T CA 1.230 63.393 62.100 0.105 0.000 1.125 336 T CB -0.680 68.222 68.868 0.056 0.000 0.874 336 T HN 0.562 nan 8.240 nan 0.000 0.494 337 N N 1.404 120.190 118.700 0.143 0.000 2.398 337 N HA 0.222 4.963 4.740 0.001 0.000 0.188 337 N C 1.542 177.130 175.510 0.130 0.000 1.122 337 N CA 0.623 53.741 53.050 0.114 0.000 0.866 337 N CB -0.485 38.061 38.487 0.097 0.000 0.970 337 N HN 0.620 nan 8.380 nan 0.000 0.462 338 G N -0.593 108.300 108.800 0.155 0.000 2.199 338 G HA2 -0.277 3.684 3.960 0.001 0.000 0.254 338 G HA3 -0.277 3.684 3.960 0.001 0.000 0.254 338 G C -0.039 174.980 174.900 0.197 0.000 0.982 338 G CA 0.236 45.424 45.100 0.148 0.000 0.632 338 G HN 0.378 nan 8.290 nan 0.000 0.529 339 K N -0.348 120.182 120.400 0.218 0.000 2.126 339 K HA 0.468 4.789 4.320 0.001 0.000 0.257 339 K C -0.119 176.608 176.600 0.211 0.000 1.007 339 K CA -0.418 55.978 56.287 0.181 0.000 0.928 339 K CB 0.646 33.293 32.500 0.245 0.000 1.013 339 K HN 0.193 nan 8.250 nan 0.000 0.473 340 W N 0.611 121.782 121.300 -0.216 0.000 2.570 340 W HA 0.343 5.004 4.660 0.003 0.000 0.337 340 W C 0.329 176.757 176.519 -0.153 0.000 1.067 340 W CA -0.770 56.355 57.345 -0.368 0.000 1.229 340 W CB 0.253 29.328 29.460 -0.642 0.000 1.355 340 W HN 0.517 nan 8.180 nan 0.000 0.555 341 N N 1.573 120.259 118.700 -0.023 0.000 2.287 341 N HA 0.177 4.918 4.740 0.001 0.000 0.289 341 N C -1.445 174.169 175.510 0.173 0.000 1.066 341 N CA -0.523 52.605 53.050 0.130 0.000 0.841 341 N CB 1.313 39.796 38.487 -0.007 0.000 1.599 341 N HN 0.337 nan 8.380 nan 0.000 0.476 342 D N 1.484 122.027 120.400 0.238 0.000 2.350 342 D HA 0.366 5.007 4.640 0.001 0.000 0.249 342 D C -0.306 176.085 176.300 0.152 0.000 1.119 342 D CA 0.041 54.159 54.000 0.196 0.000 0.886 342 D CB 1.190 42.103 40.800 0.188 0.000 1.195 342 D HN 0.442 nan 8.370 nan 0.000 0.437 343 R N 0.455 121.054 120.500 0.166 0.000 2.707 343 R HA 0.644 4.984 4.340 0.001 0.000 0.272 343 R C -1.268 175.134 176.300 0.169 0.000 1.011 343 R CA -0.736 55.457 56.100 0.156 0.000 0.893 343 R CB 1.853 32.238 30.300 0.141 0.000 1.233 343 R HN 0.576 nan 8.270 nan 0.000 0.464 344 A N 1.706 124.611 122.820 0.142 0.000 2.520 344 A HA 0.101 4.422 4.320 0.001 0.000 0.245 344 A C 0.889 178.581 177.584 0.180 0.000 1.072 344 A CA -0.089 52.019 52.037 0.119 0.000 0.761 344 A CB -0.224 18.834 19.000 0.096 0.000 1.004 344 A HN 0.978 nan 8.150 nan 0.000 0.499 345 c N 2.314 120.957 118.600 0.072 0.000 2.432 345 c HA -0.003 4.567 4.570 0.001 0.000 0.282 345 c C 2.589 176.768 174.090 0.147 0.000 1.388 345 c CA 0.907 57.237 56.329 0.002 0.000 1.777 345 c CB -1.394 41.006 42.510 -0.184 0.000 1.882 345 c HN 1.002 nan 8.230 nan 0.000 0.520 346 G N 0.289 109.175 108.800 0.143 0.000 2.534 346 G HA2 -0.041 3.920 3.960 0.001 0.000 0.217 346 G HA3 -0.041 3.920 3.960 0.001 0.000 0.217 346 G C 0.647 175.664 174.900 0.195 0.000 1.128 346 G CA 0.289 45.476 45.100 0.145 0.000 0.784 346 G HN 0.486 nan 8.290 nan 0.000 0.542 347 E N 0.630 120.981 120.200 0.251 0.000 2.408 347 E HA 0.203 4.554 4.350 0.001 0.000 0.259 347 E C -0.159 176.611 176.600 0.284 0.000 1.110 347 E CA 0.200 56.730 56.400 0.217 0.000 0.929 347 E CB 0.759 30.558 29.700 0.165 0.000 0.971 347 E HN 0.217 nan 8.360 nan 0.000 0.438 348 K N 2.421 122.913 120.400 0.153 0.000 2.240 348 K HA 0.381 4.702 4.320 0.001 0.000 0.271 348 K C 0.132 176.725 176.600 -0.012 0.000 1.018 348 K CA -0.635 55.740 56.287 0.147 0.000 0.874 348 K CB 1.241 33.810 32.500 0.115 0.000 1.098 348 K HN 0.111 nan 8.250 nan 0.000 0.458 349 R N 1.612 122.060 120.500 -0.087 0.000 2.867 349 R HA 0.344 4.685 4.340 0.001 0.000 0.268 349 R C -0.714 175.536 176.300 -0.083 0.000 1.014 349 R CA -1.400 54.526 56.100 -0.290 0.000 0.946 349 R CB 0.951 30.675 30.300 -0.960 0.000 1.208 349 R HN 0.432 nan 8.270 nan 0.000 0.477 350 L N 1.400 122.565 121.223 -0.098 0.000 2.578 350 L HA 0.009 4.350 4.340 0.001 0.000 0.279 350 L C -0.525 176.320 176.870 -0.041 0.000 1.227 350 L CA 0.481 55.286 54.840 -0.059 0.000 0.900 350 L CB 0.471 42.481 42.059 -0.080 0.000 1.144 350 L HN 0.263 nan 8.230 nan 0.000 0.496 351 V N 6.546 126.412 119.914 -0.079 0.000 2.408 351 V HA 0.342 4.463 4.120 0.001 0.000 0.267 351 V C -0.140 175.884 176.094 -0.117 0.000 1.047 351 V CA -0.395 61.856 62.300 -0.081 0.000 0.937 351 V CB 1.112 32.840 31.823 -0.158 0.000 0.999 351 V HN 0.540 nan 8.190 nan 0.000 0.472 352 V N 4.828 124.706 119.914 -0.060 0.000 2.525 352 V HA 0.396 4.517 4.120 0.001 0.000 0.299 352 V C -0.112 175.976 176.094 -0.009 0.000 1.034 352 V CA -0.516 61.759 62.300 -0.041 0.000 0.863 352 V CB 1.677 33.454 31.823 -0.077 0.000 0.999 352 V HN 0.941 nan 8.190 nan 0.000 0.423 353 c N 3.724 122.330 118.600 0.010 0.000 2.349 353 c HA 0.771 5.342 4.570 0.001 0.000 0.361 353 c C 0.280 174.315 174.090 -0.091 0.000 1.189 353 c CA -0.648 55.610 56.329 -0.118 0.000 2.155 353 c CB 1.140 43.493 42.510 -0.263 0.000 2.336 353 c HN 1.019 nan 8.230 nan 0.000 0.540 354 E N 0.481 120.491 120.200 -0.317 0.000 2.238 354 E HA 0.774 5.125 4.350 0.001 0.000 0.267 354 E C -1.664 174.546 176.600 -0.650 0.000 0.887 354 E CA -0.333 55.888 56.400 -0.297 0.000 0.769 354 E CB 1.293 30.888 29.700 -0.175 0.000 1.187 354 E HN 0.518 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.890 119.950 -0.100 0.000 2.286 355 F HA 0.000 4.527 4.527 0.000 0.000 0.279 355 F CA 0.000 57.956 58.000 -0.074 0.000 1.383 355 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574