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 1iod_1_B DATA FIRST_RESID 201 DATA SEQUENCE DcPSDWSSYE GHcYKPFNEP KNWADAENFc TQQHTGSHLV SFQSTEEADF DATA SEQUENCE VVKLAFQTFD YGIFWMGLSK IWNQCNWQWS NAAMLKYTDW AEESYcVYFK DATA SEQUENCE STNNKWRSIT cRMIANFVcE FQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 201 D HA 0.000 nan 4.640 nan 0.000 0.175 201 D C 0.000 176.318 176.300 0.030 0.000 2.045 201 D CA 0.000 54.011 54.000 0.018 0.000 0.868 201 D CB 0.000 40.812 40.800 0.020 0.000 0.688 202 c N 2.435 121.054 118.600 0.032 0.000 2.401 202 c HA 0.649 5.219 4.570 -0.000 0.000 0.365 202 c C -1.929 172.216 174.090 0.091 0.000 1.250 202 c CA -1.069 55.284 56.329 0.040 0.000 2.131 202 c CB 0.483 43.019 42.510 0.043 0.000 2.445 202 c HN 0.474 nan 8.230 nan 0.000 0.550 203 P HA 0.136 nan 4.420 nan 0.000 0.267 203 P C 0.884 178.325 177.300 0.234 0.000 1.328 203 P CA 0.646 63.835 63.100 0.148 0.000 0.990 203 P CB 0.563 32.341 31.700 0.130 0.000 1.168 204 S N 3.870 119.670 115.700 0.166 0.000 2.705 204 S HA -0.343 4.127 4.470 -0.000 0.000 0.359 204 S C 1.705 176.409 174.600 0.174 0.000 1.373 204 S CA 2.413 60.702 58.200 0.149 0.000 1.179 204 S CB -0.933 62.332 63.200 0.108 0.000 1.312 204 S HN 0.751 nan 8.310 nan 0.000 0.458 205 D N -0.724 119.800 120.400 0.207 0.000 2.315 205 D HA -0.112 4.528 4.640 -0.000 0.000 0.211 205 D C 0.497 176.844 176.300 0.079 0.000 0.977 205 D CA 0.858 54.941 54.000 0.139 0.000 0.894 205 D CB -0.521 40.365 40.800 0.143 0.000 0.910 205 D HN 0.576 nan 8.370 nan 0.000 0.490 206 W N 0.468 121.781 121.300 0.021 0.000 2.298 206 W HA 0.552 5.212 4.660 -0.000 0.000 0.358 206 W C 0.656 177.187 176.519 0.019 0.000 1.241 206 W CA -0.721 56.621 57.345 -0.006 0.000 1.385 206 W CB 0.950 30.383 29.460 -0.044 0.000 1.225 206 W HN -0.345 nan 8.180 nan 0.000 0.654 207 S N 0.359 116.227 115.700 0.280 0.000 2.621 207 S HA 0.632 5.102 4.470 -0.000 0.000 0.302 207 S C -0.818 174.023 174.600 0.402 0.000 1.093 207 S CA -0.560 57.824 58.200 0.306 0.000 1.017 207 S CB 1.407 64.781 63.200 0.289 0.000 1.077 207 S HN 0.313 nan 8.310 nan 0.000 0.517 208 S N 1.734 117.654 115.700 0.367 0.000 2.513 208 S HA 0.753 5.223 4.470 -0.000 0.000 0.299 208 S C -1.866 172.843 174.600 0.182 0.000 1.087 208 S CA -0.442 57.916 58.200 0.263 0.000 1.012 208 S CB 0.988 64.263 63.200 0.125 0.000 1.044 208 S HN 0.657 nan 8.310 nan 0.000 0.485 209 Y N 2.595 122.878 120.300 -0.028 0.000 2.390 209 Y HA 0.291 4.841 4.550 -0.000 0.000 0.324 209 Y C -0.241 175.630 175.900 -0.047 0.000 1.151 209 Y CA -0.578 57.333 58.100 -0.314 0.000 1.053 209 Y CB 0.970 38.730 38.460 -1.166 0.000 1.277 209 Y HN 0.797 nan 8.280 nan 0.000 0.432 210 E N 4.120 123.885 120.200 -0.724 0.000 2.325 210 E HA -0.264 4.086 4.350 -0.000 0.000 0.232 210 E C 1.034 177.620 176.600 -0.023 0.000 1.276 210 E CA 1.737 57.854 56.400 -0.472 0.000 0.717 210 E CB -1.485 27.799 29.700 -0.694 0.000 1.192 210 E HN 1.506 nan 8.360 nan 0.000 0.380 211 G N -0.050 108.759 108.800 0.016 0.000 2.136 211 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 211 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 211 G C -0.155 174.749 174.900 0.006 0.000 0.989 211 G CA 0.608 45.735 45.100 0.045 0.000 0.682 211 G HN 0.492 nan 8.290 nan 0.000 0.522 212 H N -1.267 117.768 119.070 -0.058 0.000 2.690 212 H HA 0.681 5.237 4.556 -0.000 0.000 0.368 212 H C -0.095 174.998 175.328 -0.392 0.000 1.150 212 H CA -0.418 55.498 56.048 -0.219 0.000 1.174 212 H CB 1.507 31.159 29.762 -0.183 0.000 1.684 212 H HN 0.306 nan 8.280 nan 0.000 0.538 213 c N 2.948 121.162 118.600 -0.644 0.000 2.329 213 c HA 0.543 5.113 4.570 -0.000 0.000 0.329 213 c C -0.768 173.064 174.090 -0.430 0.000 1.275 213 c CA -0.846 55.141 56.329 -0.570 0.000 1.726 213 c CB -1.344 40.451 42.510 -1.192 0.000 2.291 213 c HN 0.625 nan 8.230 nan 0.000 0.514 214 Y N 0.961 121.455 120.300 0.322 0.000 2.499 214 Y HA 0.682 5.232 4.550 -0.000 0.000 0.347 214 Y C 0.084 175.921 175.900 -0.104 0.000 0.987 214 Y CA -0.864 57.377 58.100 0.234 0.000 1.044 214 Y CB 1.414 40.023 38.460 0.249 0.000 1.245 214 Y HN 0.576 nan 8.280 nan 0.000 0.461 215 K N 3.371 123.577 120.400 -0.325 0.000 2.588 215 K HA 0.469 4.789 4.320 -0.000 0.000 0.250 215 K C -3.407 172.754 176.600 -0.733 0.000 0.972 215 K CA -1.861 53.955 56.287 -0.786 0.000 0.821 215 K CB 2.190 33.675 32.500 -1.693 0.000 1.249 215 K HN 0.243 nan 8.250 nan 0.000 0.442 216 P HA 0.351 nan 4.420 nan 0.000 0.284 216 P C -1.220 175.860 177.300 -0.367 0.000 1.253 216 P CA -0.289 62.664 63.100 -0.244 0.000 0.800 216 P CB 0.490 32.161 31.700 -0.048 0.000 0.961 217 F N 1.119 120.981 119.950 -0.148 0.000 2.561 217 F HA 0.426 4.953 4.527 0.000 0.000 0.321 217 F C 1.079 176.551 175.800 -0.547 0.000 1.065 217 F CA -0.503 57.271 58.000 -0.377 0.000 0.934 217 F CB 1.412 39.872 39.000 -0.900 0.000 1.215 217 F HN 0.244 nan 8.300 nan 0.000 0.471 218 N N -0.244 118.115 118.700 -0.567 0.000 2.416 218 N HA 0.110 4.850 4.740 -0.000 0.000 0.267 218 N C -1.053 174.214 175.510 -0.406 0.000 1.294 218 N CA -0.318 52.297 53.050 -0.725 0.000 0.891 218 N CB -0.053 37.613 38.487 -1.368 0.000 1.238 218 N HN 0.605 nan 8.380 nan 0.000 0.508 219 E N 1.483 121.536 120.200 -0.244 0.000 2.028 219 E HA 0.317 4.667 4.350 -0.000 0.000 0.266 219 E C -2.499 174.059 176.600 -0.070 0.000 0.962 219 E CA -1.920 54.387 56.400 -0.155 0.000 0.784 219 E CB 1.018 30.626 29.700 -0.153 0.000 1.114 219 E HN 0.194 nan 8.360 nan 0.000 0.414 220 P HA -0.112 nan 4.420 nan 0.000 0.256 220 P C -0.885 176.376 177.300 -0.065 0.000 1.173 220 P CA 0.660 63.703 63.100 -0.095 0.000 0.768 220 P CB 0.405 32.021 31.700 -0.140 0.000 0.758 221 K N 2.340 122.722 120.400 -0.030 0.000 2.443 221 K HA 0.341 4.661 4.320 -0.000 0.000 0.251 221 K C 0.225 176.865 176.600 0.066 0.000 0.972 221 K CA -1.029 55.198 56.287 -0.100 0.000 0.833 221 K CB 1.530 33.824 32.500 -0.344 0.000 1.317 221 K HN 0.315 nan 8.250 nan 0.000 0.441 222 N N -0.562 118.151 118.700 0.021 0.000 2.322 222 N HA -0.016 4.724 4.740 -0.000 0.000 0.270 222 N C 0.675 176.080 175.510 -0.175 0.000 1.286 222 N CA -0.233 52.895 53.050 0.131 0.000 0.948 222 N CB 0.115 38.617 38.487 0.025 0.000 1.164 222 N HN 0.715 nan 8.380 nan 0.000 0.551 223 W N -0.193 120.642 121.300 -0.776 0.000 2.353 223 W HA -0.002 4.658 4.660 -0.000 0.000 0.319 223 W C 2.375 178.523 176.519 -0.619 0.000 1.207 223 W CA 2.797 59.421 57.345 -1.203 0.000 1.291 223 W CB -0.806 27.822 29.460 -1.387 0.000 1.159 223 W HN 0.670 nan 8.180 nan 0.000 0.478 224 A N 0.245 123.003 122.820 -0.104 0.000 1.917 224 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 224 A C 1.637 179.027 177.584 -0.322 0.000 1.182 224 A CA 2.463 54.426 52.037 -0.123 0.000 0.633 224 A CB -1.132 17.870 19.000 0.003 0.000 0.819 224 A HN 0.369 nan 8.150 nan 0.000 0.448 225 D N -0.322 119.895 120.400 -0.304 0.000 2.144 225 D HA 0.045 4.685 4.640 -0.000 0.000 0.200 225 D C 2.251 178.278 176.300 -0.455 0.000 0.978 225 D CA 1.406 55.228 54.000 -0.295 0.000 0.833 225 D CB -0.425 40.237 40.800 -0.230 0.000 0.961 225 D HN 0.432 nan 8.370 nan 0.000 0.470 226 A N 0.956 123.347 122.820 -0.715 0.000 1.845 226 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 226 A C 2.158 179.271 177.584 -0.784 0.000 1.195 226 A CA 2.021 53.368 52.037 -1.149 0.000 0.616 226 A CB -0.767 17.488 19.000 -1.242 0.000 0.832 226 A HN 0.199 nan 8.150 nan 0.000 0.443 227 E N 0.803 120.470 120.200 -0.889 0.000 2.070 227 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 227 E C 1.801 178.187 176.600 -0.357 0.000 1.004 227 E CA 2.154 58.136 56.400 -0.697 0.000 0.805 227 E CB -0.452 28.544 29.700 -1.174 0.000 0.744 227 E HN 0.618 nan 8.360 nan 0.000 0.451 228 N N -0.524 117.980 118.700 -0.326 0.000 2.058 228 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 228 N C 1.717 177.163 175.510 -0.108 0.000 1.037 228 N CA 1.700 54.642 53.050 -0.181 0.000 0.848 228 N CB -0.744 37.653 38.487 -0.150 0.000 1.021 228 N HN 0.334 nan 8.380 nan 0.000 0.422 229 F N 0.639 120.423 119.950 -0.276 0.000 2.202 229 F HA -0.171 4.355 4.527 -0.000 0.000 0.301 229 F C 2.256 177.982 175.800 -0.124 0.000 1.082 229 F CA 1.136 59.011 58.000 -0.209 0.000 1.313 229 F CB -0.621 38.213 39.000 -0.277 0.000 1.024 229 F HN 0.161 nan 8.300 nan 0.000 0.495 230 c N 0.399 119.041 118.600 0.070 0.000 2.436 230 c HA -0.209 4.361 4.570 -0.000 0.000 0.277 230 c C 2.941 177.038 174.090 0.011 0.000 1.241 230 c CA 2.010 58.421 56.329 0.136 0.000 1.721 230 c CB -1.496 41.135 42.510 0.201 0.000 2.043 230 c HN 0.687 nan 8.230 nan 0.000 0.472 231 T N -1.252 113.231 114.554 -0.117 0.000 3.052 231 T HA -0.224 4.126 4.350 -0.000 0.000 0.270 231 T C 1.289 175.897 174.700 -0.153 0.000 1.147 231 T CA 1.651 63.636 62.100 -0.192 0.000 1.089 231 T CB -0.434 68.278 68.868 -0.260 0.000 0.875 231 T HN 0.706 nan 8.240 nan 0.000 0.541 232 Q N -0.695 119.000 119.800 -0.175 0.000 2.392 232 Q HA 0.167 4.507 4.340 -0.000 0.000 0.219 232 Q C 2.359 178.261 176.000 -0.163 0.000 0.895 232 Q CA -0.010 55.676 55.803 -0.195 0.000 0.929 232 Q CB 0.248 28.836 28.738 -0.250 0.000 1.077 232 Q HN 0.373 nan 8.270 nan 0.000 0.532 233 Q N -0.150 119.585 119.800 -0.108 0.000 2.226 233 Q HA -0.057 4.283 4.340 -0.000 0.000 0.204 233 Q C 0.396 176.523 176.000 0.212 0.000 0.975 233 Q CA 1.287 57.163 55.803 0.122 0.000 0.866 233 Q CB 0.177 29.200 28.738 0.476 0.000 0.915 233 Q HN 0.313 nan 8.270 nan 0.000 0.440 234 H N -1.717 117.304 119.070 -0.081 0.000 3.057 234 H HA 0.085 4.641 4.556 -0.000 0.000 0.308 234 H C -1.103 173.999 175.328 -0.378 0.000 1.276 234 H CA -0.182 55.670 56.048 -0.326 0.000 1.325 234 H CB 0.617 29.974 29.762 -0.675 0.000 1.963 234 H HN -0.086 nan 8.280 nan 0.000 0.524 235 T N 1.717 115.860 114.554 -0.684 0.000 2.905 235 T HA 0.285 4.635 4.350 -0.000 0.000 0.299 235 T C 1.425 176.022 174.700 -0.172 0.000 1.024 235 T CA 1.388 63.238 62.100 -0.418 0.000 1.151 235 T CB 0.005 68.569 68.868 -0.508 0.000 0.987 235 T HN 0.956 nan 8.240 nan 0.000 0.535 236 G N 2.218 110.966 108.800 -0.086 0.000 2.155 236 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 236 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 236 G C 0.344 175.346 174.900 0.170 0.000 0.983 236 G CA 0.318 45.449 45.100 0.051 0.000 0.676 236 G HN 0.983 nan 8.290 nan 0.000 0.528 237 S N -0.163 115.587 115.700 0.084 0.000 2.610 237 S HA 0.731 5.201 4.470 -0.000 0.000 0.273 237 S C 0.198 174.794 174.600 -0.008 0.000 1.274 237 S CA -0.251 58.098 58.200 0.248 0.000 1.023 237 S CB 0.718 64.140 63.200 0.370 0.000 0.962 237 S HN 0.433 nan 8.310 nan 0.000 0.523 238 H N 0.566 119.790 119.070 0.257 0.000 2.905 238 H HA 0.333 4.889 4.556 -0.000 0.000 0.280 238 H C -1.215 174.238 175.328 0.208 0.000 1.445 238 H CA -0.736 55.411 56.048 0.165 0.000 1.165 238 H CB 0.478 30.318 29.762 0.130 0.000 1.857 238 H HN 0.383 nan 8.280 nan 0.000 0.567 239 L N 1.473 122.857 121.223 0.268 0.000 2.439 239 L HA 0.053 4.393 4.340 -0.000 0.000 0.269 239 L C 0.565 177.581 176.870 0.243 0.000 1.179 239 L CA 0.281 55.259 54.840 0.229 0.000 0.828 239 L CB 0.600 42.692 42.059 0.056 0.000 1.106 239 L HN 0.362 nan 8.230 nan 0.000 0.467 240 V N 4.183 124.241 119.914 0.241 0.000 2.694 240 V HA 0.186 4.306 4.120 -0.000 0.000 0.306 240 V C 0.261 176.299 176.094 -0.094 0.000 1.054 240 V CA 0.160 62.543 62.300 0.138 0.000 1.161 240 V CB 0.895 32.796 31.823 0.130 0.000 0.916 240 V HN 1.002 nan 8.190 nan 0.000 0.490 241 S N 7.124 122.799 115.700 -0.041 0.000 2.472 241 S HA 0.710 5.180 4.470 -0.000 0.000 0.303 241 S C -0.994 173.609 174.600 0.006 0.000 1.099 241 S CA -0.683 57.473 58.200 -0.072 0.000 1.077 241 S CB 1.473 64.706 63.200 0.054 0.000 1.031 241 S HN 0.462 nan 8.310 nan 0.000 0.487 242 F N 1.636 121.671 119.950 0.142 0.000 2.404 242 F HA 0.510 5.037 4.527 0.000 0.000 0.354 242 F C 1.107 177.024 175.800 0.195 0.000 1.122 242 F CA -0.963 57.143 58.000 0.177 0.000 1.080 242 F CB 1.876 41.035 39.000 0.264 0.000 1.131 242 F HN 0.612 nan 8.300 nan 0.000 0.471 243 Q N 0.840 120.849 119.800 0.349 0.000 2.280 243 Q HA 0.196 4.536 4.340 -0.000 0.000 0.228 243 Q C -0.055 176.036 176.000 0.152 0.000 0.857 243 Q CA 0.043 55.976 55.803 0.217 0.000 0.939 243 Q CB 0.880 29.708 28.738 0.151 0.000 1.114 243 Q HN 0.630 nan 8.270 nan 0.000 0.514 244 S N -3.159 112.618 115.700 0.127 0.000 2.625 244 S HA 0.371 4.841 4.470 -0.000 0.000 0.271 244 S C 0.433 175.005 174.600 -0.046 0.000 1.161 244 S CA -0.432 57.795 58.200 0.045 0.000 0.820 244 S CB 1.128 64.363 63.200 0.058 0.000 1.137 244 S HN -0.068 nan 8.310 nan 0.000 0.470 245 T N 1.083 115.590 114.554 -0.078 0.000 2.777 245 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 245 T C 1.600 176.194 174.700 -0.176 0.000 1.040 245 T CA 1.940 63.951 62.100 -0.148 0.000 1.141 245 T CB -0.541 68.260 68.868 -0.112 0.000 0.868 245 T HN 0.759 nan 8.240 nan 0.000 0.444 246 E N 1.530 121.672 120.200 -0.097 0.000 2.110 246 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 246 E C 2.100 178.545 176.600 -0.258 0.000 0.988 246 E CA 1.330 57.670 56.400 -0.100 0.000 0.804 246 E CB -0.256 29.467 29.700 0.037 0.000 0.745 246 E HN 0.628 nan 8.360 nan 0.000 0.458 247 E N -0.472 119.587 120.200 -0.234 0.000 2.077 247 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 247 E C 1.923 178.279 176.600 -0.407 0.000 0.989 247 E CA 1.096 57.261 56.400 -0.390 0.000 0.800 247 E CB -0.233 29.463 29.700 -0.007 0.000 0.746 247 E HN 0.315 nan 8.360 nan 0.000 0.452 248 A N 1.477 123.952 122.820 -0.576 0.000 1.883 248 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 248 A C 1.873 179.056 177.584 -0.669 0.000 1.186 248 A CA 1.928 53.285 52.037 -1.133 0.000 0.624 248 A CB -0.575 17.778 19.000 -1.079 0.000 0.822 248 A HN 0.299 nan 8.150 nan 0.000 0.444 249 D N -1.245 118.906 120.400 -0.416 0.000 2.178 249 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 249 D C 1.603 177.744 176.300 -0.265 0.000 0.980 249 D CA 1.165 54.998 54.000 -0.279 0.000 0.842 249 D CB -0.386 40.309 40.800 -0.175 0.000 0.948 249 D HN 0.489 nan 8.370 nan 0.000 0.472 250 F N 1.608 121.283 119.950 -0.459 0.000 2.102 250 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 250 F C 2.093 177.644 175.800 -0.415 0.000 1.105 250 F CA 1.087 58.794 58.000 -0.487 0.000 1.239 250 F CB -0.238 38.240 39.000 -0.869 0.000 0.991 250 F HN -0.218 nan 8.300 nan 0.000 0.474 251 V N -0.565 119.030 119.914 -0.532 0.000 2.453 251 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 251 V C 2.368 178.238 176.094 -0.374 0.000 1.048 251 V CA 1.321 63.341 62.300 -0.466 0.000 1.049 251 V CB -0.686 31.066 31.823 -0.118 0.000 0.672 251 V HN 0.270 nan 8.190 nan 0.000 0.457 252 V N -0.080 119.609 119.914 -0.376 0.000 2.261 252 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 252 V C 2.482 178.505 176.094 -0.117 0.000 1.047 252 V CA 2.105 64.273 62.300 -0.219 0.000 1.015 252 V CB -0.680 31.015 31.823 -0.214 0.000 0.642 252 V HN 0.483 nan 8.190 nan 0.000 0.446 253 K N -0.412 119.888 120.400 -0.168 0.000 2.020 253 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 253 K C 2.188 178.669 176.600 -0.198 0.000 1.050 253 K CA 1.861 58.074 56.287 -0.125 0.000 0.929 253 K CB -0.458 31.920 32.500 -0.203 0.000 0.714 253 K HN 0.320 nan 8.250 nan 0.000 0.443 254 L N 0.439 121.417 121.223 -0.407 0.000 1.956 254 L HA -0.290 4.050 4.340 -0.000 0.000 0.216 254 L C 2.424 179.105 176.870 -0.316 0.000 1.073 254 L CA 1.744 56.314 54.840 -0.450 0.000 0.762 254 L CB -0.472 41.182 42.059 -0.675 0.000 0.889 254 L HN 0.265 nan 8.230 nan 0.000 0.433 255 A N -0.836 121.793 122.820 -0.320 0.000 1.940 255 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 255 A C 2.125 179.641 177.584 -0.112 0.000 1.176 255 A CA 1.707 53.520 52.037 -0.373 0.000 0.631 255 A CB -0.885 17.557 19.000 -0.930 0.000 0.814 255 A HN 0.543 nan 8.150 nan 0.000 0.446 256 F N 1.372 121.199 119.950 -0.205 0.000 2.060 256 F HA -0.196 4.331 4.527 -0.000 0.000 0.295 256 F C 2.671 178.414 175.800 -0.095 0.000 1.120 256 F CA 1.712 59.667 58.000 -0.076 0.000 1.205 256 F CB -1.229 37.739 39.000 -0.053 0.000 0.986 256 F HN 0.554 nan 8.300 nan 0.000 0.470 257 Q N -0.903 118.875 119.800 -0.037 0.000 2.297 257 Q HA -0.146 4.194 4.340 -0.000 0.000 0.208 257 Q C 1.514 177.411 176.000 -0.172 0.000 0.981 257 Q CA 2.242 57.936 55.803 -0.182 0.000 0.876 257 Q CB -0.959 27.655 28.738 -0.207 0.000 0.921 257 Q HN 0.337 nan 8.270 nan 0.000 0.446 258 T N -0.141 114.273 114.554 -0.233 0.000 2.815 258 T HA 0.076 4.426 4.350 -0.000 0.000 0.244 258 T C 0.436 174.885 174.700 -0.419 0.000 1.040 258 T CA 0.901 62.710 62.100 -0.484 0.000 1.176 258 T CB -0.114 68.245 68.868 -0.849 0.000 0.880 258 T HN 0.298 nan 8.240 nan 0.000 0.414 259 F N 1.409 121.419 119.950 0.100 0.000 2.647 259 F HA 0.363 4.890 4.527 0.000 0.000 0.300 259 F C 1.011 176.925 175.800 0.189 0.000 1.106 259 F CA -1.131 56.945 58.000 0.125 0.000 1.313 259 F CB -0.867 38.211 39.000 0.130 0.000 1.007 259 F HN 0.134 nan 8.300 nan 0.000 0.536 260 D N 0.067 120.706 120.400 0.399 0.000 3.254 260 D HA -0.348 4.291 4.640 -0.000 0.000 0.216 260 D C -0.063 176.450 176.300 0.356 0.000 1.556 260 D CA 0.830 55.156 54.000 0.542 0.000 1.105 260 D CB -0.727 40.308 40.800 0.392 0.000 0.682 260 D HN 0.210 nan 8.370 nan 0.000 0.810 261 Y N 1.102 121.491 120.300 0.149 0.000 2.610 261 Y HA 0.392 4.942 4.550 -0.000 0.000 0.332 261 Y C 0.822 176.736 175.900 0.022 0.000 1.201 261 Y CA 1.658 59.756 58.100 -0.003 0.000 1.465 261 Y CB 0.383 38.826 38.460 -0.028 0.000 1.283 261 Y HN 0.495 nan 8.280 nan 0.000 0.563 262 G N 5.046 113.170 108.800 -1.127 0.000 2.356 262 G HA2 0.393 4.353 3.960 -0.000 0.000 0.294 262 G HA3 0.393 4.353 3.960 -0.000 0.000 0.294 262 G C -1.966 172.322 174.900 -1.020 0.000 1.423 262 G CA -0.602 43.896 45.100 -1.003 0.000 0.806 262 G HN 0.991 nan 8.290 nan 0.000 0.527 263 I N -2.093 117.904 120.570 -0.955 0.000 2.378 263 I HA 0.823 4.993 4.170 -0.000 0.000 0.291 263 I C -1.380 174.163 176.117 -0.955 0.000 0.992 263 I CA -1.001 59.859 61.300 -0.732 0.000 1.154 263 I CB 1.506 39.056 38.000 -0.750 0.000 1.315 263 I HN 0.180 nan 8.210 nan 0.000 0.448 264 F N 4.380 123.894 119.950 -0.726 0.000 2.482 264 F HA 0.507 5.034 4.527 0.000 0.000 0.331 264 F C -0.152 175.454 175.800 -0.324 0.000 1.115 264 F CA -0.511 57.096 58.000 -0.656 0.000 0.955 264 F CB 1.140 39.545 39.000 -0.992 0.000 1.136 264 F HN 0.532 nan 8.300 nan 0.000 0.452 265 W N 4.689 126.084 121.300 0.159 0.000 2.126 265 W HA 0.524 5.184 4.660 -0.000 0.000 0.346 265 W C 0.274 176.982 176.519 0.315 0.000 1.279 265 W CA -0.795 56.706 57.345 0.261 0.000 1.259 265 W CB 0.741 30.318 29.460 0.196 0.000 1.133 265 W HN 0.413 nan 8.180 nan 0.000 0.592 266 M N 0.548 120.516 119.600 0.612 0.000 2.658 266 M HA 0.660 5.140 4.480 -0.000 0.000 0.295 266 M C 0.546 177.066 176.300 0.367 0.000 1.248 266 M CA -0.873 54.605 55.300 0.296 0.000 0.843 266 M CB 1.539 34.136 32.600 -0.005 0.000 1.749 266 M HN 0.494 nan 8.290 nan 0.000 0.464 267 G N 2.077 110.998 108.800 0.201 0.000 3.266 267 G HA2 0.392 4.352 3.960 -0.000 0.000 0.238 267 G HA3 0.392 4.352 3.960 -0.000 0.000 0.238 267 G C -0.526 174.510 174.900 0.228 0.000 1.076 267 G CA -0.061 45.240 45.100 0.334 0.000 1.804 267 G HN 0.503 nan 8.290 nan 0.000 0.600 268 L N 1.145 122.410 121.223 0.071 0.000 2.406 268 L HA 0.548 4.888 4.340 -0.000 0.000 0.272 268 L C -0.203 176.238 176.870 -0.715 0.000 0.980 268 L CA -0.632 54.053 54.840 -0.259 0.000 0.831 268 L CB 2.305 44.217 42.059 -0.245 0.000 1.253 268 L HN 0.235 nan 8.230 nan 0.000 0.406 269 S N 0.855 116.007 115.700 -0.914 0.000 2.627 269 S HA 0.544 5.014 4.470 -0.000 0.000 0.283 269 S C -0.572 173.631 174.600 -0.661 0.000 1.127 269 S CA -1.062 56.431 58.200 -1.178 0.000 0.863 269 S CB 2.047 64.016 63.200 -2.052 0.000 1.121 269 S HN 0.595 nan 8.310 nan 0.000 0.479 270 K N 0.915 120.989 120.400 -0.544 0.000 3.311 270 K HA -0.173 4.147 4.320 -0.000 0.000 0.270 270 K C 1.063 177.481 176.600 -0.303 0.000 0.927 270 K CA 0.883 56.964 56.287 -0.342 0.000 0.706 270 K CB -1.821 30.519 32.500 -0.267 0.000 1.418 270 K HN 0.776 nan 8.250 nan 0.000 0.459 271 I N -3.520 116.789 120.570 -0.433 0.000 2.614 271 I HA -0.137 4.033 4.170 -0.000 0.000 0.258 271 I C 1.005 176.903 176.117 -0.365 0.000 1.189 271 I CA 1.015 62.019 61.300 -0.495 0.000 1.462 271 I CB -0.154 37.394 38.000 -0.755 0.000 1.092 271 I HN 0.240 nan 8.210 nan 0.000 0.442 272 W N 1.141 122.464 121.300 0.038 0.000 2.534 272 W HA 0.284 4.944 4.660 -0.000 0.000 0.339 272 W C 1.470 178.101 176.519 0.187 0.000 0.961 272 W CA -0.625 56.781 57.345 0.102 0.000 1.545 272 W CB -1.186 28.406 29.460 0.220 0.000 1.104 272 W HN 0.170 nan 8.180 nan 0.000 0.538 273 N N 1.158 119.975 118.700 0.195 0.000 2.272 273 N HA -0.186 4.554 4.740 -0.000 0.000 0.185 273 N C 1.338 176.938 175.510 0.149 0.000 1.014 273 N CA 1.486 54.589 53.050 0.089 0.000 0.870 273 N CB -0.149 38.300 38.487 -0.063 0.000 0.975 273 N HN 0.233 nan 8.380 nan 0.000 0.433 274 Q N -0.563 119.311 119.800 0.123 0.000 2.204 274 Q HA 0.228 4.568 4.340 -0.000 0.000 0.209 274 Q C -0.330 175.713 176.000 0.071 0.000 0.861 274 Q CA -0.309 55.548 55.803 0.090 0.000 0.971 274 Q CB 0.542 29.302 28.738 0.036 0.000 1.095 274 Q HN 0.329 nan 8.270 nan 0.000 0.486 275 C N 1.219 120.560 119.300 0.068 0.000 2.553 275 C HA 0.159 4.619 4.460 -0.000 0.000 0.345 275 C C 0.966 175.817 174.990 -0.232 0.000 1.369 275 C CA -0.603 58.314 59.018 -0.169 0.000 2.447 275 C CB 0.038 27.522 27.740 -0.426 0.000 2.358 275 C HN 0.404 nan 8.230 nan 0.000 0.676 276 N N 0.160 118.674 118.700 -0.310 0.000 2.645 276 N HA 0.257 4.997 4.740 -0.000 0.000 0.233 276 N C -1.378 173.990 175.510 -0.236 0.000 1.058 276 N CA -0.280 52.669 53.050 -0.169 0.000 0.942 276 N CB 0.028 38.454 38.487 -0.101 0.000 1.210 276 N HN 0.563 nan 8.380 nan 0.000 0.512 277 W N 2.851 124.149 121.300 -0.003 0.000 2.287 277 W HA 0.339 4.999 4.660 0.000 0.000 0.313 277 W C 0.340 176.798 176.519 -0.102 0.000 1.267 277 W CA -0.463 56.855 57.345 -0.045 0.000 1.201 277 W CB 0.684 30.164 29.460 0.034 0.000 1.196 277 W HN 0.365 nan 8.180 nan 0.000 0.536 278 Q N 1.792 121.619 119.800 0.044 0.000 2.472 278 Q HA 0.362 4.702 4.340 -0.000 0.000 0.281 278 Q C -1.435 174.503 176.000 -0.104 0.000 0.997 278 Q CA -1.150 54.634 55.803 -0.031 0.000 0.828 278 Q CB 1.195 29.962 28.738 0.048 0.000 1.443 278 Q HN 0.499 nan 8.270 nan 0.000 0.390 279 W N 1.312 122.665 121.300 0.089 0.000 2.150 279 W HA 0.191 4.851 4.660 -0.000 0.000 0.341 279 W C 1.619 178.164 176.519 0.044 0.000 1.276 279 W CA 0.474 57.855 57.345 0.059 0.000 1.238 279 W CB 1.055 30.540 29.460 0.043 0.000 1.128 279 W HN 0.902 nan 8.180 nan 0.000 0.581 280 S N 0.288 116.164 115.700 0.294 0.000 2.447 280 S HA -0.247 4.223 4.470 -0.000 0.000 0.233 280 S C 1.202 175.888 174.600 0.145 0.000 1.006 280 S CA 1.265 59.565 58.200 0.166 0.000 0.957 280 S CB -0.407 62.870 63.200 0.127 0.000 0.773 280 S HN 0.662 nan 8.310 nan 0.000 0.507 281 N N 1.576 120.381 118.700 0.175 0.000 2.322 281 N HA 0.313 5.053 4.740 -0.000 0.000 0.194 281 N C 0.809 176.384 175.510 0.109 0.000 1.126 281 N CA 0.500 53.611 53.050 0.103 0.000 0.845 281 N CB -0.110 38.407 38.487 0.050 0.000 0.976 281 N HN 0.616 nan 8.380 nan 0.000 0.475 282 A N -1.745 121.173 122.820 0.164 0.000 2.979 282 A HA -0.138 4.182 4.320 -0.000 0.000 0.260 282 A C 0.937 178.620 177.584 0.166 0.000 1.282 282 A CA 0.817 52.945 52.037 0.151 0.000 0.971 282 A CB -2.307 16.748 19.000 0.092 0.000 1.124 282 A HN 1.012 nan 8.150 nan 0.000 0.826 283 A N -1.323 121.607 122.820 0.184 0.000 2.409 283 A HA 0.550 4.870 4.320 -0.000 0.000 0.246 283 A C 0.451 178.190 177.584 0.259 0.000 1.099 283 A CA 1.001 53.107 52.037 0.114 0.000 0.789 283 A CB 0.025 18.962 19.000 -0.106 0.000 1.053 283 A HN 1.611 nan 8.150 nan 0.000 0.503 284 M N 0.415 120.126 119.600 0.184 0.000 2.180 284 M HA 0.371 4.851 4.480 -0.000 0.000 0.358 284 M C -0.593 175.917 176.300 0.349 0.000 1.233 284 M CA -0.808 54.628 55.300 0.226 0.000 1.114 284 M CB 0.669 33.352 32.600 0.138 0.000 1.594 284 M HN 0.514 nan 8.290 nan 0.000 0.467 285 L N 7.043 128.478 121.223 0.354 0.000 2.334 285 L HA 0.318 4.658 4.340 -0.000 0.000 0.286 285 L C 0.063 177.083 176.870 0.250 0.000 1.108 285 L CA 0.681 55.743 54.840 0.370 0.000 0.875 285 L CB -0.584 41.591 42.059 0.193 0.000 1.246 285 L HN 0.723 nan 8.230 nan 0.000 0.439 286 K N 3.549 124.104 120.400 0.258 0.000 2.401 286 K HA 0.106 4.426 4.320 -0.000 0.000 0.230 286 K C -0.297 176.419 176.600 0.193 0.000 1.183 286 K CA 0.107 56.508 56.287 0.189 0.000 0.798 286 K CB -0.343 32.255 32.500 0.164 0.000 1.455 286 K HN 0.376 nan 8.250 nan 0.000 0.430 287 Y N 3.844 124.210 120.300 0.110 0.000 2.632 287 Y HA 0.030 4.580 4.550 -0.000 0.000 0.329 287 Y C 0.021 175.973 175.900 0.087 0.000 1.174 287 Y CA 0.155 58.303 58.100 0.080 0.000 1.469 287 Y CB 0.260 38.748 38.460 0.047 0.000 1.242 287 Y HN 0.226 nan 8.280 nan 0.000 0.540 288 T N 2.095 116.302 114.554 -0.578 0.000 2.896 288 T HA 0.422 4.772 4.350 -0.000 0.000 0.297 288 T C -1.194 173.069 174.700 -0.729 0.000 1.108 288 T CA -0.933 60.842 62.100 -0.541 0.000 1.004 288 T CB 1.927 70.686 68.868 -0.181 0.000 1.159 288 T HN 0.525 nan 8.240 nan 0.000 0.499 289 D N 0.716 120.745 120.400 -0.619 0.000 3.285 289 D HA 0.241 4.880 4.640 -0.000 0.000 0.273 289 D C -1.377 174.764 176.300 -0.264 0.000 1.295 289 D CA -0.442 53.339 54.000 -0.365 0.000 0.762 289 D CB -0.083 40.549 40.800 -0.282 0.000 1.379 289 D HN 0.581 nan 8.370 nan 0.000 0.612 290 W N 1.334 122.548 121.300 -0.143 0.000 2.210 290 W HA 0.434 5.094 4.660 -0.000 0.000 0.330 290 W C 1.595 178.083 176.519 -0.051 0.000 1.334 290 W CA -0.439 56.840 57.345 -0.110 0.000 1.227 290 W CB 0.805 30.189 29.460 -0.126 0.000 1.178 290 W HN 0.274 nan 8.180 nan 0.000 0.560 291 A N 1.857 124.809 122.820 0.220 0.000 1.872 291 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 291 A C 0.668 178.344 177.584 0.153 0.000 1.187 291 A CA 1.088 53.214 52.037 0.149 0.000 0.614 291 A CB -0.142 18.941 19.000 0.138 0.000 0.826 291 A HN 0.543 nan 8.150 nan 0.000 0.442 292 E N -0.987 119.340 120.200 0.211 0.000 2.212 292 E HA 0.266 4.616 4.350 -0.000 0.000 0.268 292 E C 0.116 176.767 176.600 0.086 0.000 0.902 292 E CA -0.450 56.022 56.400 0.119 0.000 0.779 292 E CB 1.759 31.508 29.700 0.081 0.000 1.172 292 E HN 0.473 nan 8.360 nan 0.000 0.409 293 E N 1.091 121.276 120.200 -0.026 0.000 2.076 293 E HA 0.005 4.354 4.350 -0.000 0.000 0.190 293 E C -0.299 176.192 176.600 -0.182 0.000 0.979 293 E CA 0.716 57.037 56.400 -0.132 0.000 0.807 293 E CB 0.453 30.087 29.700 -0.110 0.000 0.761 293 E HN 0.284 nan 8.360 nan 0.000 0.454 294 S N -1.330 114.293 115.700 -0.127 0.000 2.564 294 S HA 0.462 4.932 4.470 -0.000 0.000 0.274 294 S C -1.502 173.024 174.600 -0.124 0.000 1.124 294 S CA -0.680 57.446 58.200 -0.124 0.000 0.869 294 S CB 1.255 64.334 63.200 -0.201 0.000 1.105 294 S HN 0.126 nan 8.310 nan 0.000 0.472 295 Y N 0.203 120.364 120.300 -0.231 0.000 2.429 295 Y HA 0.615 5.165 4.550 0.000 0.000 0.342 295 Y C 0.159 175.813 175.900 -0.410 0.000 1.004 295 Y CA -0.495 57.451 58.100 -0.257 0.000 1.075 295 Y CB 1.432 39.667 38.460 -0.374 0.000 1.214 295 Y HN 0.718 nan 8.280 nan 0.000 0.455 296 c N 1.857 120.360 118.600 -0.161 0.000 2.913 296 c HA 0.796 5.366 4.570 -0.000 0.000 0.322 296 c C -0.518 173.636 174.090 0.105 0.000 1.292 296 c CA -0.951 55.216 56.329 -0.270 0.000 1.649 296 c CB 1.781 43.932 42.510 -0.598 0.000 2.139 296 c HN 0.544 nan 8.230 nan 0.000 0.475 297 V N 1.666 121.632 119.914 0.085 0.000 2.630 297 V HA 0.662 4.782 4.120 -0.000 0.000 0.305 297 V C -0.653 175.732 176.094 0.485 0.000 1.046 297 V CA -0.262 62.154 62.300 0.194 0.000 0.934 297 V CB 1.153 32.935 31.823 -0.068 0.000 1.003 297 V HN 0.942 nan 8.190 nan 0.000 0.451 298 Y N 3.024 123.492 120.300 0.281 0.000 2.744 298 Y HA 0.880 5.430 4.550 0.000 0.000 0.330 298 Y C -1.338 174.744 175.900 0.303 0.000 1.263 298 Y CA -2.100 56.145 58.100 0.242 0.000 1.065 298 Y CB 1.684 40.104 38.460 -0.068 0.000 1.306 298 Y HN 0.591 nan 8.280 nan 0.000 0.459 299 F N -0.910 119.232 119.950 0.321 0.000 2.645 299 F HA 0.771 5.298 4.527 0.000 0.000 0.310 299 F C -1.650 174.354 175.800 0.339 0.000 1.102 299 F CA -1.675 56.450 58.000 0.208 0.000 0.952 299 F CB 1.872 41.019 39.000 0.245 0.000 1.326 299 F HN 0.466 nan 8.300 nan 0.000 0.456 300 K N 0.890 121.506 120.400 0.360 0.000 2.143 300 K HA 0.329 4.649 4.320 -0.000 0.000 0.272 300 K C 0.705 177.443 176.600 0.230 0.000 1.001 300 K CA -0.084 56.310 56.287 0.178 0.000 0.915 300 K CB 1.681 34.313 32.500 0.219 0.000 1.047 300 K HN 0.832 nan 8.250 nan 0.000 0.458 301 S N -0.208 115.507 115.700 0.025 0.000 2.595 301 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 301 S C 1.438 175.792 174.600 -0.410 0.000 0.974 301 S CA 1.291 59.434 58.200 -0.095 0.000 0.942 301 S CB -0.561 62.540 63.200 -0.165 0.000 0.766 301 S HN 0.768 nan 8.310 nan 0.000 0.536 302 T N -0.872 113.528 114.554 -0.258 0.000 3.057 302 T HA 0.239 4.589 4.350 -0.000 0.000 0.254 302 T C 0.256 174.964 174.700 0.014 0.000 1.094 302 T CA 0.119 62.088 62.100 -0.218 0.000 1.088 302 T CB -0.663 68.162 68.868 -0.071 0.000 0.934 302 T HN 0.756 nan 8.240 nan 0.000 0.497 303 N N 0.646 119.385 118.700 0.065 0.000 2.598 303 N HA 0.265 5.005 4.740 -0.000 0.000 0.263 303 N C -0.550 175.008 175.510 0.081 0.000 1.254 303 N CA -0.848 52.243 53.050 0.067 0.000 0.863 303 N CB 0.491 39.019 38.487 0.069 0.000 1.586 303 N HN -0.041 nan 8.380 nan 0.000 0.491 304 N N 0.012 118.715 118.700 0.006 0.000 2.314 304 N HA 0.020 4.760 4.740 -0.000 0.000 0.200 304 N C -0.731 174.820 175.510 0.068 0.000 1.135 304 N CA -0.007 53.016 53.050 -0.046 0.000 0.835 304 N CB 0.111 38.479 38.487 -0.199 0.000 0.989 304 N HN 0.435 nan 8.380 nan 0.000 0.478 305 K N 0.475 120.942 120.400 0.112 0.000 2.202 305 K HA 0.079 4.399 4.320 -0.000 0.000 0.264 305 K C -0.144 176.663 176.600 0.345 0.000 1.010 305 K CA -0.298 56.068 56.287 0.133 0.000 0.940 305 K CB 0.588 33.130 32.500 0.069 0.000 0.983 305 K HN 0.141 nan 8.250 nan 0.000 0.475 306 W N 2.203 123.530 121.300 0.044 0.000 2.315 306 W HA 0.300 4.960 4.660 0.000 0.000 0.316 306 W C 0.632 177.130 176.519 -0.036 0.000 1.211 306 W CA -0.474 56.902 57.345 0.051 0.000 1.201 306 W CB 0.081 29.597 29.460 0.094 0.000 1.184 306 W HN 0.387 nan 8.180 nan 0.000 0.544 307 R N 1.199 121.699 120.500 0.001 0.000 2.867 307 R HA 0.681 5.021 4.340 -0.000 0.000 0.268 307 R C -0.488 175.750 176.300 -0.103 0.000 1.014 307 R CA -0.947 55.037 56.100 -0.193 0.000 0.946 307 R CB 2.079 31.977 30.300 -0.671 0.000 1.208 307 R HN 0.411 nan 8.270 nan 0.000 0.477 308 S N 0.590 116.393 115.700 0.173 0.000 2.536 308 S HA 0.798 5.268 4.470 -0.000 0.000 0.298 308 S C -0.544 174.436 174.600 0.634 0.000 1.083 308 S CA -0.739 57.705 58.200 0.406 0.000 0.995 308 S CB 1.533 64.986 63.200 0.421 0.000 1.058 308 S HN 0.605 nan 8.310 nan 0.000 0.488 309 I N 0.767 121.687 120.570 0.583 0.000 2.882 309 I HA 0.360 4.530 4.170 -0.000 0.000 0.298 309 I C -0.254 175.779 176.117 -0.140 0.000 1.462 309 I CA -0.355 61.113 61.300 0.280 0.000 1.000 309 I CB 2.303 40.420 38.000 0.196 0.000 1.340 309 I HN 0.894 nan 8.210 nan 0.000 0.462 310 T N 3.588 117.823 114.554 -0.532 0.000 2.933 310 T HA -0.019 4.331 4.350 -0.000 0.000 0.306 310 T C 1.192 175.824 174.700 -0.113 0.000 1.045 310 T CA 0.180 61.948 62.100 -0.553 0.000 1.143 310 T CB 0.173 68.822 68.868 -0.366 0.000 1.003 310 T HN 0.729 nan 8.240 nan 0.000 0.540 311 c N 4.472 122.962 118.600 -0.184 0.000 2.422 311 c HA -0.035 4.535 4.570 -0.000 0.000 0.286 311 c C 2.474 176.535 174.090 -0.049 0.000 1.412 311 c CA 0.875 57.089 56.329 -0.192 0.000 1.786 311 c CB -1.510 40.816 42.510 -0.307 0.000 1.835 311 c HN 0.974 nan 8.230 nan 0.000 0.533 312 R N -0.100 120.390 120.500 -0.017 0.000 2.276 312 R HA 0.094 4.434 4.340 -0.000 0.000 0.203 312 R C 0.881 177.234 176.300 0.087 0.000 1.017 312 R CA 0.193 56.301 56.100 0.014 0.000 1.010 312 R CB -0.306 29.980 30.300 -0.024 0.000 0.900 312 R HN 0.307 nan 8.270 nan 0.000 0.469 313 M N 1.575 121.276 119.600 0.168 0.000 2.252 313 M HA 0.117 4.597 4.480 -0.000 0.000 0.333 313 M C -0.506 175.900 176.300 0.177 0.000 1.111 313 M CA -0.889 54.477 55.300 0.112 0.000 1.140 313 M CB 0.547 33.148 32.600 0.002 0.000 1.538 313 M HN 0.071 nan 8.290 nan 0.000 0.448 314 I N 4.371 124.933 120.570 -0.012 0.000 2.371 314 I HA 0.594 4.764 4.170 -0.000 0.000 0.290 314 I C -0.304 175.674 176.117 -0.231 0.000 1.028 314 I CA 0.432 61.707 61.300 -0.041 0.000 1.345 314 I CB 0.401 38.354 38.000 -0.079 0.000 1.407 314 I HN 0.801 nan 8.210 nan 0.000 0.501 315 A N 5.526 128.200 122.820 -0.244 0.000 2.609 315 A HA 0.695 5.015 4.320 -0.000 0.000 0.291 315 A C -0.589 176.799 177.584 -0.327 0.000 1.096 315 A CA -0.847 50.833 52.037 -0.595 0.000 0.684 315 A CB 0.946 19.087 19.000 -1.432 0.000 1.282 315 A HN 0.538 nan 8.150 nan 0.000 0.412 316 N N -0.613 117.784 118.700 -0.505 0.000 2.322 316 N HA 0.790 5.530 4.740 -0.000 0.000 0.270 316 N C -0.540 175.052 175.510 0.135 0.000 1.286 316 N CA 0.478 53.330 53.050 -0.329 0.000 0.948 316 N CB 0.051 37.926 38.487 -1.020 0.000 1.164 316 N HN 0.692 nan 8.380 nan 0.000 0.551 317 F N -3.770 116.262 119.950 0.138 0.000 2.817 317 F HA 0.651 5.178 4.527 -0.000 0.000 0.317 317 F C -1.508 174.616 175.800 0.540 0.000 1.168 317 F CA -1.162 57.060 58.000 0.370 0.000 0.911 317 F CB 0.629 39.797 39.000 0.280 0.000 1.337 317 F HN 0.058 nan 8.300 nan 0.000 0.464 318 V N 1.068 121.339 119.914 0.594 0.000 2.623 318 V HA 0.523 4.643 4.120 -0.000 0.000 0.304 318 V C -0.747 175.655 176.094 0.513 0.000 1.054 318 V CA -0.724 61.831 62.300 0.425 0.000 0.882 318 V CB 1.618 33.649 31.823 0.346 0.000 1.002 318 V HN 1.122 nan 8.190 nan 0.000 0.424 319 c N 3.676 122.593 118.600 0.528 0.000 2.365 319 c HA 0.786 5.356 4.570 -0.000 0.000 0.349 319 c C 0.113 174.524 174.090 0.535 0.000 1.191 319 c CA -0.432 56.250 56.329 0.588 0.000 2.114 319 c CB 1.030 44.014 42.510 0.791 0.000 2.367 319 c HN 0.980 nan 8.230 nan 0.000 0.530 320 E N 0.954 121.454 120.200 0.500 0.000 2.356 320 E HA 0.719 5.069 4.350 -0.000 0.000 0.275 320 E C -1.698 175.069 176.600 0.278 0.000 0.904 320 E CA -0.393 56.160 56.400 0.256 0.000 0.757 320 E CB 1.814 31.625 29.700 0.185 0.000 1.232 320 E HN 0.618 nan 8.360 nan 0.000 0.442 321 F N 0.581 120.538 119.950 0.011 0.000 2.686 321 F HA 0.458 4.985 4.527 -0.000 0.000 0.311 321 F C -1.276 174.402 175.800 -0.202 0.000 1.128 321 F CA -1.010 56.945 58.000 -0.074 0.000 0.946 321 F CB 1.109 39.989 39.000 -0.200 0.000 1.336 321 F HN 0.440 nan 8.300 nan 0.000 0.457 322 Q N 2.529 122.426 119.800 0.162 0.000 2.205 322 Q HA 0.701 5.041 4.340 -0.000 0.000 0.249 322 Q C 0.027 176.028 176.000 0.002 0.000 0.948 322 Q CA 0.061 55.753 55.803 -0.186 0.000 0.895 322 Q CB 1.786 30.382 28.738 -0.237 0.000 1.249 322 Q HN 2.100 nan 8.270 nan 0.000 0.458 323 A N 0.000 122.739 122.820 -0.134 0.000 2.254 323 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 323 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 323 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486