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 1vdp_1_B DATA FIRST_RESID 201 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 201 K C 0.000 176.610 176.600 0.017 0.000 0.988 201 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 201 K CB 0.000 32.392 32.500 -0.181 0.000 1.064 202 V N 4.905 124.814 119.914 -0.007 0.000 2.357 202 V HA 0.550 nan 4.120 nan 0.000 0.284 202 V C -0.760 175.359 176.094 0.040 0.000 1.018 202 V CA -0.891 61.468 62.300 0.099 0.000 0.841 202 V CB 0.074 31.950 31.823 0.089 0.000 0.991 202 V HN 0.276 8.430 8.190 -0.059 0.000 0.437 203 F N 7.101 127.072 119.950 0.035 0.000 2.382 203 F HA 0.130 nan 4.527 nan 0.000 0.331 203 F C 0.695 176.390 175.800 -0.174 0.000 1.121 203 F CA -0.004 57.946 58.000 -0.083 0.000 1.183 203 F CB 1.649 40.551 39.000 -0.164 0.000 1.207 203 F HN 0.460 9.058 8.300 0.496 0.000 0.555 204 G N 0.842 109.639 108.800 -0.005 0.000 2.476 204 G HA2 0.212 nan 3.960 nan 0.000 0.286 204 G HA3 0.212 nan 3.960 nan 0.000 0.286 204 G C -1.136 173.570 174.900 -0.323 0.000 1.177 204 G CA -1.029 44.009 45.100 -0.104 0.000 0.870 204 G HN 0.088 8.676 8.290 0.021 -0.284 0.528 205 R N 1.398 121.690 120.500 -0.345 0.000 2.094 205 R HA -0.309 nan 4.340 nan 0.000 0.239 205 R C 2.136 178.335 176.300 -0.167 0.000 1.137 205 R CA 3.761 59.638 56.100 -0.371 0.000 0.943 205 R CB 0.196 30.515 30.300 0.031 0.000 0.850 205 R HN 0.551 8.730 8.270 -0.151 0.000 0.433 206 c N -2.046 116.521 118.600 -0.055 0.000 2.468 206 c HA 0.036 nan 4.570 nan 0.000 0.277 206 c C 2.275 176.361 174.090 -0.007 0.000 1.400 206 c CA 1.043 57.364 56.329 -0.012 0.000 1.770 206 c CB -1.745 40.770 42.510 0.008 0.000 1.905 206 c HN 0.265 8.471 8.230 -0.041 0.000 0.519 207 E N 1.743 121.946 120.200 0.004 0.000 2.047 207 E HA -0.258 nan 4.350 nan 0.000 0.191 207 E C 1.865 178.546 176.600 0.135 0.000 0.987 207 E CA 3.061 59.516 56.400 0.092 0.000 0.799 207 E CB -0.290 29.487 29.700 0.128 0.000 0.752 207 E HN -0.092 8.230 8.360 -0.022 0.025 0.449 208 L N -0.454 120.779 121.223 0.016 0.000 2.046 208 L HA -0.318 nan 4.340 nan 0.000 0.208 208 L C 1.549 178.302 176.870 -0.194 0.000 1.077 208 L CA 3.072 57.719 54.840 -0.320 0.000 0.747 208 L CB -0.482 41.247 42.059 -0.550 0.000 0.896 208 L HN 0.035 8.247 8.230 -0.030 0.000 0.432 209 A N -1.781 120.981 122.820 -0.096 0.000 1.908 209 A HA -0.408 nan 4.320 nan 0.000 0.218 209 A C 1.900 179.475 177.584 -0.014 0.000 1.181 209 A CA 3.195 55.218 52.037 -0.024 0.000 0.627 209 A CB -1.162 17.855 19.000 0.028 0.000 0.818 209 A HN -0.088 8.002 8.150 -0.099 0.000 0.445 210 A N -2.042 120.776 122.820 -0.004 0.000 1.877 210 A HA -0.296 nan 4.320 nan 0.000 0.216 210 A C 1.878 179.466 177.584 0.006 0.000 1.186 210 A CA 2.870 54.912 52.037 0.008 0.000 0.620 210 A CB -0.682 18.331 19.000 0.022 0.000 0.822 210 A HN -0.233 7.905 8.150 -0.002 0.011 0.443 211 A N -1.611 121.220 122.820 0.019 0.000 1.902 211 A HA -0.309 nan 4.320 nan 0.000 0.217 211 A C 2.309 179.934 177.584 0.068 0.000 1.181 211 A CA 2.936 55.009 52.037 0.060 0.000 0.623 211 A CB -0.712 18.332 19.000 0.073 0.000 0.818 211 A HN -0.340 7.821 8.150 0.017 0.000 0.443 212 M N -1.755 117.813 119.600 -0.053 0.000 2.159 212 M HA -0.449 nan 4.480 nan 0.000 0.263 212 M C 1.940 178.197 176.300 -0.072 0.000 1.063 212 M CA 3.984 59.224 55.300 -0.100 0.000 1.110 212 M CB -0.068 32.441 32.600 -0.152 0.000 1.374 212 M HN 0.052 8.282 8.290 -0.101 0.000 0.411 213 K N -0.238 120.138 120.400 -0.040 0.000 2.026 213 K HA -0.374 nan 4.320 nan 0.000 0.208 213 K C 2.393 178.963 176.600 -0.051 0.000 1.048 213 K CA 3.870 60.138 56.287 -0.031 0.000 0.929 213 K CB 0.002 32.498 32.500 -0.007 0.000 0.713 213 K HN -0.069 8.163 8.250 -0.029 0.000 0.439 214 R N -2.123 118.336 120.500 -0.068 0.000 2.148 214 R HA -0.107 nan 4.340 nan 0.000 0.227 214 R C 1.730 177.880 176.300 -0.250 0.000 1.103 214 R CA 1.941 57.952 56.100 -0.148 0.000 0.983 214 R CB -1.656 28.545 30.300 -0.165 0.000 0.874 214 R HN -0.327 7.918 8.270 -0.043 0.000 0.451 215 H N -0.921 118.078 119.070 -0.118 0.000 2.547 215 H HA 0.132 nan 4.556 nan 0.000 0.274 215 H C -0.214 174.995 175.328 -0.199 0.000 1.024 215 H CA 0.187 56.140 56.048 -0.157 0.000 1.155 215 H CB -0.415 29.232 29.762 -0.193 0.000 1.344 215 H HN -0.480 7.697 8.280 -0.002 0.102 0.598 216 G N -1.380 107.367 108.800 -0.088 0.000 2.160 216 G HA2 -0.414 nan 3.960 nan 0.000 0.251 216 G HA3 -0.414 nan 3.960 nan 0.000 0.251 216 G C -0.287 174.529 174.900 -0.140 0.000 1.008 216 G CA 0.903 45.950 45.100 -0.088 0.000 0.724 216 G HN -0.093 7.961 8.290 -0.081 0.187 0.514 217 L N -1.119 119.966 121.223 -0.230 0.000 2.341 217 L HA 0.001 nan 4.340 nan 0.000 0.214 217 L C -0.345 176.459 176.870 -0.110 0.000 1.115 217 L CA 1.001 55.599 54.840 -0.403 0.000 0.820 217 L CB 0.435 42.045 42.059 -0.749 0.000 0.944 217 L HN -0.473 7.641 8.230 -0.194 0.000 0.452 218 D N -1.991 118.418 120.400 0.016 0.000 2.382 218 D HA -0.165 nan 4.640 nan 0.000 0.259 218 D C -0.163 176.243 176.300 0.177 0.000 1.224 218 D CA 1.744 55.829 54.000 0.141 0.000 0.894 218 D CB -0.178 40.682 40.800 0.099 0.000 1.127 218 D HN -0.205 8.151 8.370 -0.024 0.000 0.487 219 N N 1.462 120.316 118.700 0.255 0.000 2.850 219 N HA -0.464 nan 4.740 nan 0.000 0.249 219 N C -0.792 174.842 175.510 0.207 0.000 1.060 219 N CA 1.535 54.709 53.050 0.206 0.000 0.825 219 N CB -0.667 37.888 38.487 0.113 0.000 1.132 219 N HN 0.041 8.623 8.380 0.337 0.000 0.564 220 Y N 1.751 122.169 120.300 0.196 0.000 2.465 220 Y HA -0.222 nan 4.550 nan 0.000 0.331 220 Y C 0.165 176.223 175.900 0.263 0.000 1.102 220 Y CA 1.682 59.873 58.100 0.152 0.000 1.358 220 Y CB 0.395 38.878 38.460 0.038 0.000 1.213 220 Y HN -0.221 8.297 8.280 0.460 0.038 0.525 221 R N 5.592 125.822 120.500 -0.449 0.000 3.741 221 R HA -0.445 nan 4.340 nan 0.000 0.292 221 R C -0.321 175.915 176.300 -0.107 0.000 1.176 221 R CA 0.808 56.778 56.100 -0.218 0.000 0.794 221 R CB -2.658 27.595 30.300 -0.078 0.000 1.213 221 R HN 0.938 8.813 8.270 -0.658 0.000 0.494 222 G N -4.684 104.055 108.800 -0.102 0.000 2.159 222 G HA2 -0.454 nan 3.960 nan 0.000 0.256 222 G HA3 -0.454 nan 3.960 nan 0.000 0.256 222 G C -0.732 173.993 174.900 -0.290 0.000 0.977 222 G CA 0.227 45.209 45.100 -0.197 0.000 0.652 222 G HN -0.064 8.076 8.290 -0.055 0.118 0.531 223 Y N 1.826 122.209 120.300 0.137 0.000 2.367 223 Y HA 0.063 nan 4.550 nan 0.000 0.342 223 Y C -0.703 175.335 175.900 0.229 0.000 0.979 223 Y CA -1.683 56.484 58.100 0.112 0.000 1.161 223 Y CB 0.342 38.767 38.460 -0.058 0.000 1.155 223 Y HN -0.554 7.869 8.280 0.312 0.044 0.503 224 S N 3.812 119.675 115.700 0.272 0.000 2.589 224 S HA -0.080 nan 4.470 nan 0.000 0.265 224 S C 1.137 175.955 174.600 0.363 0.000 1.342 224 S CA 0.113 58.473 58.200 0.267 0.000 1.005 224 S CB 0.913 64.225 63.200 0.186 0.000 0.909 224 S HN 0.445 8.876 8.310 0.200 0.000 0.555 225 L N 2.804 124.229 121.223 0.338 0.000 2.081 225 L HA -0.279 nan 4.340 nan 0.000 0.212 225 L C 1.258 178.317 176.870 0.315 0.000 1.080 225 L CA 2.866 57.924 54.840 0.363 0.000 0.754 225 L CB -0.342 41.843 42.059 0.212 0.000 0.893 225 L HN 0.086 8.728 8.230 0.257 -0.257 0.433 226 G N -3.926 105.030 108.800 0.260 0.000 2.462 226 G HA2 -0.486 nan 3.960 nan 0.000 0.220 226 G HA3 -0.486 nan 3.960 nan 0.000 0.220 226 G C 1.197 176.230 174.900 0.222 0.000 1.121 226 G CA 2.105 47.376 45.100 0.285 0.000 0.758 226 G HN 0.453 8.874 8.290 0.239 0.012 0.559 227 N N 2.099 120.892 118.700 0.156 0.000 2.120 227 N HA -0.229 nan 4.740 nan 0.000 0.188 227 N C 1.943 177.319 175.510 -0.224 0.000 1.024 227 N CA 3.509 56.579 53.050 0.034 0.000 0.852 227 N CB -0.120 38.303 38.487 -0.107 0.000 1.003 227 N HN -0.304 8.067 8.380 0.187 0.121 0.424 228 W N -0.723 120.540 121.300 -0.062 0.000 2.409 228 W HA -0.191 nan 4.660 nan 0.000 0.299 228 W C 2.146 178.556 176.519 -0.181 0.000 1.203 228 W CA 3.857 61.073 57.345 -0.214 0.000 1.298 228 W CB -0.130 29.215 29.460 -0.192 0.000 1.127 228 W HN -0.523 7.593 8.180 0.047 0.093 0.528 229 V N -0.300 119.677 119.914 0.106 0.000 2.358 229 V HA -0.516 nan 4.120 nan 0.000 0.246 229 V C 1.747 177.720 176.094 -0.201 0.000 1.047 229 V CA 4.576 66.918 62.300 0.070 0.000 1.035 229 V CB -1.110 30.829 31.823 0.193 0.000 0.658 229 V HN -0.264 8.031 8.190 0.176 0.000 0.452 230 c N -0.042 118.311 118.600 -0.412 0.000 2.413 230 c HA -0.461 nan 4.570 nan 0.000 0.276 230 c C 1.611 175.487 174.090 -0.356 0.000 1.236 230 c CA 4.177 60.026 56.329 -0.799 0.000 1.735 230 c CB -2.388 39.850 42.510 -0.453 0.000 2.031 230 c HN 0.175 8.294 8.230 -0.184 0.000 0.474 231 A N -0.566 122.169 122.820 -0.142 0.000 1.892 231 A HA -0.421 nan 4.320 nan 0.000 0.218 231 A C 1.681 179.137 177.584 -0.213 0.000 1.188 231 A CA 3.394 55.349 52.037 -0.137 0.000 0.631 231 A CB -0.851 17.898 19.000 -0.419 0.000 0.822 231 A HN 0.171 8.252 8.150 -0.116 0.000 0.447 232 A N -2.452 120.230 122.820 -0.230 0.000 1.930 232 A HA -0.280 nan 4.320 nan 0.000 0.217 232 A C 1.964 179.301 177.584 -0.412 0.000 1.175 232 A CA 2.795 54.722 52.037 -0.185 0.000 0.627 232 A CB -0.708 18.287 19.000 -0.008 0.000 0.815 232 A HN -0.162 7.873 8.150 -0.193 0.000 0.443 233 K N -0.007 119.924 120.400 -0.782 0.000 2.009 233 K HA -0.300 nan 4.320 nan 0.000 0.210 233 K C 2.473 178.467 176.600 -1.010 0.000 1.049 233 K CA 2.541 57.971 56.287 -1.429 0.000 0.929 233 K CB -0.235 31.191 32.500 -1.790 0.000 0.714 233 K HN -0.108 7.784 8.250 -0.597 0.000 0.440 234 F N -4.011 115.701 119.950 -0.396 0.000 2.569 234 F HA -0.061 nan 4.527 nan 0.000 0.295 234 F C 1.452 177.168 175.800 -0.141 0.000 1.115 234 F CA 2.302 60.165 58.000 -0.229 0.000 1.450 234 F CB 0.063 38.956 39.000 -0.178 0.000 1.107 234 F HN -0.380 7.630 8.300 -0.483 0.000 0.563 235 E N -2.306 117.896 120.200 0.005 0.000 2.072 235 E HA -0.135 nan 4.350 nan 0.000 0.191 235 E C 0.919 177.514 176.600 -0.008 0.000 0.985 235 E CA 2.079 58.499 56.400 0.034 0.000 0.801 235 E CB 0.782 30.512 29.700 0.051 0.000 0.750 235 E HN 0.091 8.416 8.360 -0.058 0.000 0.452 236 S N -6.019 109.631 115.700 -0.083 0.000 2.817 236 S HA 0.099 nan 4.470 nan 0.000 0.262 236 S C 0.062 174.603 174.600 -0.099 0.000 1.051 236 S CA -0.441 57.727 58.200 -0.054 0.000 1.185 236 S CB 2.330 65.528 63.200 -0.003 0.000 1.152 236 S HN -0.375 7.835 8.310 -0.166 0.000 0.653 237 N N 3.123 121.665 118.700 -0.263 0.000 2.740 237 N HA -0.292 nan 4.740 nan 0.000 0.248 237 N C -0.900 174.490 175.510 -0.200 0.000 1.062 237 N CA 1.104 53.928 53.050 -0.377 0.000 0.704 237 N CB -1.371 37.014 38.487 -0.171 0.000 0.968 237 N HN -0.248 7.852 8.380 -0.328 0.083 0.547 238 F N -10.134 109.786 119.950 -0.049 0.000 2.953 238 F HA -0.532 nan 4.527 nan 0.000 0.292 238 F C -1.685 174.178 175.800 0.105 0.000 0.747 238 F CA 1.041 59.052 58.000 0.019 0.000 1.222 238 F CB -2.758 36.279 39.000 0.063 0.000 1.457 238 F HN -0.308 7.770 8.300 -0.345 0.015 0.383 239 N N -0.024 118.796 118.700 0.200 0.000 2.437 239 N HA 0.322 nan 4.740 nan 0.000 0.259 239 N C 1.140 176.743 175.510 0.156 0.000 0.983 239 N CA -1.029 52.124 53.050 0.173 0.000 0.937 239 N CB 2.185 40.734 38.487 0.103 0.000 1.122 239 N HN -0.778 7.512 8.380 0.107 0.154 0.499 240 T N 4.375 119.043 114.554 0.189 0.000 2.929 240 T HA -0.227 nan 4.350 nan 0.000 0.271 240 T C 1.139 175.912 174.700 0.121 0.000 1.085 240 T CA 2.799 64.996 62.100 0.163 0.000 1.125 240 T CB -0.315 68.667 68.868 0.190 0.000 0.874 240 T HN 0.932 9.304 8.240 0.220 0.000 0.494 241 Q N -1.278 118.583 119.800 0.102 0.000 2.360 241 Q HA 0.035 nan 4.340 nan 0.000 0.202 241 Q C -0.157 175.889 176.000 0.076 0.000 0.915 241 Q CA -0.276 55.580 55.803 0.089 0.000 0.943 241 Q CB -0.037 28.742 28.738 0.069 0.000 1.064 241 Q HN 0.112 8.392 8.270 0.100 0.051 0.511 242 A N 1.377 124.237 122.820 0.067 0.000 2.546 242 A HA -0.058 nan 4.320 nan 0.000 0.243 242 A C -1.521 176.070 177.584 0.011 0.000 1.063 242 A CA 1.511 53.570 52.037 0.037 0.000 0.757 242 A CB 0.902 19.923 19.000 0.035 0.000 0.991 242 A HN -0.677 7.466 8.150 0.079 0.055 0.503 243 T N -1.966 112.563 114.554 -0.043 0.000 2.909 243 T HA 0.402 nan 4.350 nan 0.000 0.299 243 T C -1.775 172.839 174.700 -0.143 0.000 1.073 243 T CA -1.889 60.114 62.100 -0.161 0.000 0.999 243 T CB 2.648 71.376 68.868 -0.233 0.000 1.098 243 T HN -0.238 7.984 8.240 -0.030 0.000 0.477 244 N N 2.114 120.706 118.700 -0.179 0.000 2.410 244 N HA 0.170 nan 4.740 nan 0.000 0.287 244 N C -1.544 173.892 175.510 -0.122 0.000 1.044 244 N CA -0.125 52.862 53.050 -0.105 0.000 0.881 244 N CB 2.943 41.401 38.487 -0.050 0.000 1.405 244 N HN 0.426 8.546 8.380 -0.260 0.103 0.490 245 R N 3.767 124.213 120.500 -0.091 0.000 2.340 245 R HA 0.380 nan 4.340 nan 0.000 0.300 245 R C -0.925 175.354 176.300 -0.035 0.000 1.069 245 R CA -0.702 55.357 56.100 -0.069 0.000 0.984 245 R CB 0.072 30.343 30.300 -0.049 0.000 1.003 245 R HN 0.505 8.730 8.270 -0.074 0.000 0.459 246 N N 3.894 122.580 118.700 -0.022 0.000 2.483 246 N HA 0.385 nan 4.740 nan 0.000 0.285 246 N C 1.011 176.518 175.510 -0.004 0.000 1.210 246 N CA -0.774 52.272 53.050 -0.006 0.000 0.931 246 N CB 1.852 40.343 38.487 0.007 0.000 1.220 246 N HN 0.386 8.751 8.380 -0.025 0.000 0.542 247 T N -4.248 110.306 114.554 0.000 0.000 2.788 247 T HA -0.255 nan 4.350 nan 0.000 0.268 247 T C 0.308 175.006 174.700 -0.004 0.000 1.044 247 T CA 2.354 64.454 62.100 -0.001 0.000 1.139 247 T CB -0.689 68.181 68.868 0.002 0.000 0.867 247 T HN 0.348 8.591 8.240 0.004 0.000 0.454 248 D N 0.796 121.195 120.400 -0.003 0.000 2.371 248 D HA -0.085 nan 4.640 nan 0.000 0.234 248 D C 1.090 177.377 176.300 -0.021 0.000 1.049 248 D CA -0.726 53.267 54.000 -0.011 0.000 0.907 248 D CB -1.386 39.410 40.800 -0.007 0.000 0.891 248 D HN -0.153 8.218 8.370 0.002 0.000 0.531 249 G N -0.938 107.853 108.800 -0.015 0.000 2.176 249 G HA2 -0.287 nan 3.960 nan 0.000 0.253 249 G HA3 -0.287 nan 3.960 nan 0.000 0.253 249 G C -0.447 174.448 174.900 -0.008 0.000 0.979 249 G CA 0.013 45.105 45.100 -0.015 0.000 0.641 249 G HN -0.382 7.803 8.290 -0.010 0.099 0.530 250 S N 0.011 115.708 115.700 -0.004 0.000 2.745 250 S HA 0.700 nan 4.470 nan 0.000 0.292 250 S C -1.452 173.159 174.600 0.019 0.000 1.133 250 S CA -1.354 56.858 58.200 0.020 0.000 0.998 250 S CB 2.664 65.876 63.200 0.020 0.000 1.087 250 S HN -0.633 7.862 8.310 -0.006 -0.189 0.551 251 T N 0.460 115.040 114.554 0.043 0.000 2.900 251 T HA 0.480 nan 4.350 nan 0.000 0.303 251 T C -2.206 172.435 174.700 -0.100 0.000 1.142 251 T CA 0.134 62.166 62.100 -0.112 0.000 1.007 251 T CB 3.384 72.089 68.868 -0.272 0.000 1.156 251 T HN 0.657 8.976 8.240 0.131 0.000 0.490 252 D N 2.769 123.049 120.400 -0.201 0.000 2.168 252 D HA 0.705 nan 4.640 nan 0.000 0.246 252 D C -1.091 175.082 176.300 -0.212 0.000 1.050 252 D CA -1.196 52.774 54.000 -0.050 0.000 0.857 252 D CB 2.598 43.406 40.800 0.013 0.000 1.169 252 D HN 0.472 8.592 8.370 -0.232 0.111 0.453 253 Y N 0.427 120.781 120.300 0.090 0.000 2.425 253 Y HA 0.443 nan 4.550 nan 0.000 0.344 253 Y C -0.213 175.732 175.900 0.076 0.000 0.969 253 Y CA -1.039 57.106 58.100 0.075 0.000 1.052 253 Y CB 3.365 41.867 38.460 0.071 0.000 1.215 253 Y HN 0.606 9.034 8.280 0.325 0.047 0.451 254 G N 3.736 112.659 108.800 0.206 0.000 2.681 254 G HA2 -0.420 nan 3.960 nan 0.000 0.220 254 G HA3 -0.420 nan 3.960 nan 0.000 0.220 254 G C -0.144 174.820 174.900 0.107 0.000 1.353 254 G CA -0.053 45.138 45.100 0.152 0.000 0.872 254 G HN 0.745 9.136 8.290 0.168 0.000 0.557 255 I N 0.723 121.341 120.570 0.081 0.000 2.361 255 I HA -0.305 nan 4.170 nan 0.000 0.251 255 I C -0.278 175.848 176.117 0.014 0.000 1.133 255 I CA 2.356 63.683 61.300 0.045 0.000 1.413 255 I CB 0.316 38.322 38.000 0.009 0.000 1.073 255 I HN 0.412 8.670 8.210 0.080 0.000 0.424 256 L N -3.804 117.444 121.223 0.042 0.000 2.818 256 L HA 0.104 nan 4.340 nan 0.000 0.243 256 L C -1.213 175.820 176.870 0.272 0.000 1.185 256 L CA -1.478 53.403 54.840 0.068 0.000 0.988 256 L CB -0.207 41.857 42.059 0.009 0.000 1.292 256 L HN -0.348 7.905 8.230 0.062 0.014 0.519 257 Q N -3.496 116.422 119.800 0.196 0.000 2.437 257 Q HA -0.484 nan 4.340 nan 0.000 0.354 257 Q C -0.703 175.432 176.000 0.225 0.000 1.402 257 Q CA 1.292 57.209 55.803 0.191 0.000 1.020 257 Q CB -2.801 26.034 28.738 0.162 0.000 1.220 257 Q HN -0.377 7.797 8.270 0.142 0.182 0.368 258 I N -0.203 120.514 120.570 0.244 0.000 2.371 258 I HA -0.078 nan 4.170 nan 0.000 0.290 258 I C -0.680 175.631 176.117 0.323 0.000 1.028 258 I CA -0.240 61.196 61.300 0.228 0.000 1.345 258 I CB 0.918 39.031 38.000 0.188 0.000 1.407 258 I HN -0.256 8.101 8.210 0.245 0.000 0.501 259 N N 7.722 126.629 118.700 0.345 0.000 2.520 259 N HA 0.087 nan 4.740 nan 0.000 0.273 259 N C 1.065 176.807 175.510 0.387 0.000 1.155 259 N CA 0.535 53.804 53.050 0.365 0.000 0.967 259 N CB 1.104 39.792 38.487 0.335 0.000 1.092 259 N HN 0.393 8.958 8.380 0.309 0.000 0.457 260 S N 6.946 122.826 115.700 0.300 0.000 2.555 260 S HA -0.141 nan 4.470 nan 0.000 0.230 260 S C 1.029 175.639 174.600 0.017 0.000 0.978 260 S CA 2.668 60.985 58.200 0.195 0.000 0.934 260 S CB -0.132 63.230 63.200 0.269 0.000 0.766 260 S HN 0.796 9.286 8.310 0.300 0.000 0.533 261 R N 1.038 121.497 120.500 -0.069 0.000 2.093 261 R HA -0.111 nan 4.340 nan 0.000 0.224 261 R C 0.739 176.645 176.300 -0.657 0.000 1.101 261 R CA 2.426 58.291 56.100 -0.391 0.000 0.979 261 R CB 0.252 30.275 30.300 -0.460 0.000 0.877 261 R HN -0.207 8.378 8.270 0.035 -0.294 0.441 262 W N -3.912 117.220 121.300 -0.279 0.000 2.792 262 W HA 0.126 nan 4.660 nan 0.000 0.262 262 W C 2.228 178.341 176.519 -0.677 0.000 1.212 262 W CA 1.503 58.455 57.345 -0.654 0.000 1.433 262 W CB 1.776 30.542 29.460 -1.157 0.000 1.004 262 W HN -0.759 7.387 8.180 -0.057 0.000 0.608 263 W N -3.737 117.679 121.300 0.193 0.000 2.842 263 W HA 0.180 nan 4.660 nan 0.000 0.267 263 W C -0.762 175.797 176.519 0.065 0.000 1.219 263 W CA 1.739 59.161 57.345 0.129 0.000 1.458 263 W CB 2.366 31.896 29.460 0.117 0.000 1.006 263 W HN -0.293 7.984 8.180 0.160 0.000 0.603 264 c N -5.926 112.793 118.600 0.198 0.000 3.080 264 c HA 0.653 nan 4.570 nan 0.000 0.307 264 c C -1.889 172.202 174.090 0.001 0.000 1.311 264 c CA -3.255 53.121 56.329 0.078 0.000 1.533 264 c CB 3.360 45.892 42.510 0.038 0.000 1.970 264 c HN -0.758 7.589 8.230 0.195 0.000 0.467 265 N N 1.154 119.830 118.700 -0.039 0.000 2.437 265 N HA 0.143 nan 4.740 nan 0.000 0.259 265 N C -0.198 175.259 175.510 -0.089 0.000 0.983 265 N CA -0.861 52.157 53.050 -0.054 0.000 0.937 265 N CB 1.716 40.178 38.487 -0.042 0.000 1.122 265 N HN 0.288 8.646 8.380 -0.037 0.000 0.499 266 D N 6.427 126.783 120.400 -0.074 0.000 2.398 266 D HA 0.078 nan 4.640 nan 0.000 0.210 266 D C 0.970 177.260 176.300 -0.017 0.000 1.094 266 D CA -1.365 52.595 54.000 -0.066 0.000 0.839 266 D CB -0.417 40.384 40.800 0.003 0.000 0.963 266 D HN 0.389 8.732 8.370 -0.044 0.000 0.506 267 G N 0.536 109.322 108.800 -0.024 0.000 2.328 267 G HA2 -0.421 nan 3.960 nan 0.000 0.256 267 G HA3 -0.421 nan 3.960 nan 0.000 0.256 267 G C 0.409 175.302 174.900 -0.011 0.000 1.014 267 G CA 1.095 46.185 45.100 -0.018 0.000 0.620 267 G HN -0.014 8.456 8.290 -0.034 -0.200 0.530 268 R N -2.429 118.073 120.500 0.002 0.000 2.508 268 R HA 0.294 nan 4.340 nan 0.000 0.300 268 R C 0.127 176.422 176.300 -0.009 0.000 0.970 268 R CA -0.756 55.345 56.100 0.002 0.000 1.102 268 R CB 0.154 30.465 30.300 0.020 0.000 1.246 268 R HN -0.285 8.130 8.270 0.015 -0.136 0.539 269 T N 6.178 120.719 114.554 -0.022 0.000 2.744 269 T HA 0.474 nan 4.350 nan 0.000 0.291 269 T C -2.341 172.307 174.700 -0.087 0.000 0.957 269 T CA -2.182 59.890 62.100 -0.047 0.000 1.002 269 T CB 0.282 69.122 68.868 -0.047 0.000 0.919 269 T HN -0.257 8.026 8.240 -0.022 -0.056 0.468 270 P HA -0.070 nan 4.420 nan 0.000 0.263 270 P C 0.056 177.251 177.300 -0.175 0.000 1.195 270 P CA 0.397 63.431 63.100 -0.110 0.000 0.762 270 P CB 0.361 32.008 31.700 -0.089 0.000 0.799 271 G N 2.554 111.254 108.800 -0.167 0.000 2.221 271 G HA2 -0.321 nan 3.960 nan 0.000 0.265 271 G HA3 -0.321 nan 3.960 nan 0.000 0.265 271 G C 0.193 174.913 174.900 -0.301 0.000 1.041 271 G CA 0.000 44.968 45.100 -0.221 0.000 0.807 271 G HN 0.268 8.483 8.290 -0.125 0.000 0.502 272 S N -0.604 114.959 115.700 -0.230 0.000 2.555 272 S HA -0.194 nan 4.470 nan 0.000 0.293 272 S C 0.407 174.884 174.600 -0.205 0.000 1.248 272 S CA 1.338 59.401 58.200 -0.227 0.000 1.096 272 S CB 0.204 63.326 63.200 -0.130 0.000 0.881 272 S HN -0.639 7.549 8.310 -0.171 0.020 0.498 273 R N 7.745 128.093 120.500 -0.252 0.000 2.173 273 R HA -0.016 nan 4.340 nan 0.000 0.208 273 R C 0.186 176.444 176.300 -0.069 0.000 1.035 273 R CA -0.990 55.029 56.100 -0.134 0.000 1.004 273 R CB 0.079 30.343 30.300 -0.059 0.000 0.917 273 R HN 0.417 8.467 8.270 -0.367 0.000 0.462 274 N N -0.242 118.418 118.700 -0.066 0.000 2.705 274 N HA -0.308 nan 4.740 nan 0.000 0.255 274 N C 0.813 176.340 175.510 0.029 0.000 1.008 274 N CA 0.225 53.270 53.050 -0.007 0.000 0.742 274 N CB -0.772 37.709 38.487 -0.010 0.000 0.906 274 N HN -0.088 8.230 8.380 -0.102 0.000 0.541 275 L N -2.737 118.501 121.223 0.024 0.000 2.275 275 L HA -0.312 nan 4.340 nan 0.000 0.215 275 L C 0.193 177.185 176.870 0.204 0.000 1.119 275 L CA 2.413 57.298 54.840 0.074 0.000 0.790 275 L CB -0.197 41.807 42.059 -0.092 0.000 0.919 275 L HN 0.565 8.656 8.230 -0.043 0.113 0.443 276 c N -5.124 113.628 118.600 0.253 0.000 2.673 276 c HA -0.018 nan 4.570 nan 0.000 0.264 276 c C -0.048 174.107 174.090 0.108 0.000 1.304 276 c CA -0.442 56.008 56.329 0.202 0.000 1.727 276 c CB -0.925 41.717 42.510 0.220 0.000 1.932 276 c HN 0.341 8.590 8.230 0.267 0.142 0.563 277 N N -0.408 118.341 118.700 0.082 0.000 2.746 277 N HA -0.370 nan 4.740 nan 0.000 0.250 277 N C -1.826 173.701 175.510 0.029 0.000 1.055 277 N CA 0.797 53.873 53.050 0.044 0.000 0.699 277 N CB -1.339 37.172 38.487 0.040 0.000 0.919 277 N HN -0.335 7.944 8.380 0.092 0.156 0.548 278 I N -8.617 111.968 120.570 0.025 0.000 2.894 278 I HA 0.588 nan 4.170 nan 0.000 0.302 278 I C -2.582 173.522 176.117 -0.021 0.000 1.188 278 I CA -3.554 57.748 61.300 0.003 0.000 1.014 278 I CB 3.407 41.411 38.000 0.007 0.000 1.242 278 I HN -0.481 7.750 8.210 0.036 0.000 0.430 279 P HA 0.117 nan 4.420 nan 0.000 0.271 279 P C 0.389 177.607 177.300 -0.137 0.000 1.218 279 P CA -0.535 62.517 63.100 -0.079 0.000 0.780 279 P CB 0.409 32.069 31.700 -0.066 0.000 0.901 280 c N 1.941 120.389 118.600 -0.253 0.000 2.432 280 c HA -0.230 nan 4.570 nan 0.000 0.282 280 c C 2.368 176.189 174.090 -0.449 0.000 1.388 280 c CA 3.065 59.098 56.329 -0.492 0.000 1.777 280 c CB -1.251 40.604 42.510 -1.093 0.000 1.882 280 c HN 0.569 8.546 8.230 -0.234 0.113 0.520 281 S N 1.105 116.642 115.700 -0.271 0.000 2.419 281 S HA -0.306 nan 4.470 nan 0.000 0.233 281 S C 1.515 176.080 174.600 -0.059 0.000 1.016 281 S CA 3.339 61.466 58.200 -0.121 0.000 0.974 281 S CB -0.942 62.218 63.200 -0.066 0.000 0.786 281 S HN 0.254 8.396 8.310 -0.236 0.026 0.492 282 A N 1.941 124.723 122.820 -0.064 0.000 2.070 282 A HA -0.141 nan 4.320 nan 0.000 0.220 282 A C 1.694 179.271 177.584 -0.011 0.000 1.159 282 A CA 2.408 54.427 52.037 -0.030 0.000 0.656 282 A CB -0.594 18.387 19.000 -0.031 0.000 0.800 282 A HN -0.353 7.612 8.150 -0.089 0.131 0.453 283 L N -4.379 116.837 121.223 -0.012 0.000 2.591 283 L HA -0.110 nan 4.340 nan 0.000 0.228 283 L C 0.260 177.180 176.870 0.083 0.000 1.133 283 L CA 0.688 55.551 54.840 0.038 0.000 0.880 283 L CB -0.190 41.910 42.059 0.068 0.000 1.033 283 L HN -0.427 7.606 8.230 -0.058 0.163 0.450 284 L N -3.300 117.968 121.223 0.075 0.000 2.728 284 L HA 0.039 nan 4.340 nan 0.000 0.238 284 L C -0.476 176.440 176.870 0.076 0.000 1.143 284 L CA -1.038 53.864 54.840 0.103 0.000 0.937 284 L CB -0.340 41.793 42.059 0.122 0.000 1.225 284 L HN -0.581 7.477 8.230 0.038 0.194 0.507 285 S N -0.090 115.645 115.700 0.058 0.000 2.681 285 S HA 0.097 nan 4.470 nan 0.000 0.270 285 S C 0.015 174.660 174.600 0.075 0.000 1.209 285 S CA -0.803 57.428 58.200 0.052 0.000 0.988 285 S CB 1.062 64.282 63.200 0.033 0.000 1.006 285 S HN -0.770 7.515 8.310 0.047 0.054 0.558 286 S N -2.203 113.534 115.700 0.062 0.000 2.489 286 S HA -0.100 nan 4.470 nan 0.000 0.228 286 S C -0.698 173.984 174.600 0.137 0.000 0.995 286 S CA 1.554 59.801 58.200 0.079 0.000 0.934 286 S CB 0.144 63.346 63.200 0.003 0.000 0.771 286 S HN 0.154 8.488 8.310 0.041 0.000 0.522 287 D N 0.759 121.214 120.400 0.092 0.000 2.316 287 D HA 0.063 nan 4.640 nan 0.000 0.245 287 D C 0.084 176.408 176.300 0.040 0.000 1.171 287 D CA -0.720 53.330 54.000 0.083 0.000 0.856 287 D CB 0.377 41.206 40.800 0.049 0.000 1.090 287 D HN -0.433 7.928 8.370 0.063 0.047 0.476 288 I N 0.719 121.289 120.570 -0.001 0.000 3.810 288 I HA 0.301 nan 4.170 nan 0.000 0.322 288 I C 0.512 176.433 176.117 -0.326 0.000 1.288 288 I CA -0.160 61.054 61.300 -0.144 0.000 1.143 288 I CB -0.648 37.221 38.000 -0.217 0.000 1.012 288 I HN 0.277 8.523 8.210 0.060 0.000 0.423 289 T N 4.172 118.535 114.554 -0.317 0.000 2.684 289 T HA -0.401 nan 4.350 nan 0.000 0.267 289 T C 1.169 175.745 174.700 -0.207 0.000 1.036 289 T CA 5.594 67.489 62.100 -0.342 0.000 1.148 289 T CB -0.746 68.080 68.868 -0.070 0.000 0.863 289 T HN -0.329 7.971 8.240 -0.167 -0.160 0.436 290 A N -0.183 122.567 122.820 -0.116 0.000 1.873 290 A HA -0.268 nan 4.320 nan 0.000 0.215 290 A C 1.778 179.313 177.584 -0.082 0.000 1.186 290 A CA 3.209 55.202 52.037 -0.072 0.000 0.616 290 A CB -0.835 18.144 19.000 -0.035 0.000 0.823 290 A HN 0.226 8.320 8.150 -0.093 0.000 0.442 291 S N -0.971 114.674 115.700 -0.092 0.000 2.368 291 S HA -0.380 nan 4.470 nan 0.000 0.225 291 S C 2.223 176.729 174.600 -0.157 0.000 1.030 291 S CA 3.488 61.638 58.200 -0.084 0.000 0.999 291 S CB -0.119 63.039 63.200 -0.070 0.000 0.844 291 S HN -0.197 8.059 8.310 -0.090 0.000 0.459 292 V N 1.989 121.743 119.914 -0.268 0.000 2.307 292 V HA -0.440 nan 4.120 nan 0.000 0.245 292 V C 1.418 177.325 176.094 -0.312 0.000 1.045 292 V CA 4.528 66.612 62.300 -0.361 0.000 1.024 292 V CB -0.603 30.941 31.823 -0.465 0.000 0.651 292 V HN 0.232 8.241 8.190 -0.302 0.000 0.449 293 N N -1.398 117.165 118.700 -0.228 0.000 2.120 293 N HA -0.345 nan 4.740 nan 0.000 0.188 293 N C 1.836 177.278 175.510 -0.112 0.000 1.024 293 N CA 3.456 56.407 53.050 -0.165 0.000 0.852 293 N CB 0.129 38.556 38.487 -0.101 0.000 1.003 293 N HN -0.109 8.137 8.380 -0.223 0.000 0.424 294 c N -0.271 118.284 118.600 -0.075 0.000 2.466 294 c HA -0.171 nan 4.570 nan 0.000 0.278 294 c C 1.452 175.495 174.090 -0.079 0.000 1.288 294 c CA 2.554 58.866 56.329 -0.028 0.000 1.722 294 c CB -1.950 40.573 42.510 0.021 0.000 2.017 294 c HN 0.115 8.295 8.230 -0.083 0.000 0.488 295 A N 0.414 123.197 122.820 -0.062 0.000 1.986 295 A HA -0.422 nan 4.320 nan 0.000 0.220 295 A C 1.750 179.360 177.584 0.043 0.000 1.171 295 A CA 3.377 55.456 52.037 0.071 0.000 0.640 295 A CB -0.946 18.031 19.000 -0.039 0.000 0.811 295 A HN 0.113 8.212 8.150 -0.086 0.000 0.451 296 K N -3.024 117.291 120.400 -0.142 0.000 2.148 296 K HA -0.336 nan 4.320 nan 0.000 0.204 296 K C 2.114 178.778 176.600 0.107 0.000 1.050 296 K CA 3.319 59.540 56.287 -0.109 0.000 0.942 296 K CB -0.221 32.023 32.500 -0.426 0.000 0.724 296 K HN -0.237 7.770 8.250 -0.216 0.112 0.446 297 K N -1.143 119.272 120.400 0.025 0.000 2.031 297 K HA -0.233 nan 4.320 nan 0.000 0.205 297 K C 2.494 179.065 176.600 -0.049 0.000 1.049 297 K CA 2.755 59.080 56.287 0.063 0.000 0.939 297 K CB -0.128 32.452 32.500 0.132 0.000 0.717 297 K HN -0.577 7.537 8.250 -0.029 0.119 0.438 298 I N -1.119 119.240 120.570 -0.351 0.000 2.163 298 I HA -0.353 nan 4.170 nan 0.000 0.243 298 I C 1.945 177.914 176.117 -0.246 0.000 1.085 298 I CA 3.484 64.383 61.300 -0.668 0.000 1.347 298 I CB 0.207 37.639 38.000 -0.947 0.000 1.044 298 I HN -0.276 7.748 8.210 -0.310 0.000 0.408 299 V N -0.407 119.544 119.914 0.062 0.000 2.809 299 V HA -0.291 nan 4.120 nan 0.000 0.256 299 V C 0.824 177.003 176.094 0.141 0.000 1.080 299 V CA 3.519 65.917 62.300 0.164 0.000 1.102 299 V CB -0.632 31.485 31.823 0.489 0.000 0.705 299 V HN -0.046 8.258 8.190 0.191 0.000 0.475 300 S N -1.483 114.305 115.700 0.147 0.000 2.593 300 S HA -0.009 nan 4.470 nan 0.000 0.217 300 S C 0.143 174.793 174.600 0.082 0.000 0.966 300 S CA 2.353 60.625 58.200 0.120 0.000 0.914 300 S CB -0.308 62.980 63.200 0.146 0.000 0.776 300 S HN -0.317 8.054 8.310 0.154 0.032 0.523 301 D N -0.059 120.380 120.400 0.065 0.000 2.328 301 D HA 0.065 nan 4.640 nan 0.000 0.226 301 D C 0.461 176.777 176.300 0.026 0.000 1.066 301 D CA -0.518 53.526 54.000 0.075 0.000 0.861 301 D CB 0.105 41.007 40.800 0.170 0.000 0.912 301 D HN -0.501 7.714 8.370 0.034 0.175 0.521 302 G N -2.762 106.048 108.800 0.017 0.000 2.229 302 G HA2 -0.328 nan 3.960 nan 0.000 0.189 302 G HA3 -0.328 nan 3.960 nan 0.000 0.189 302 G C -0.087 174.814 174.900 0.001 0.000 1.000 302 G CA 0.065 45.169 45.100 0.007 0.000 0.663 302 G HN -0.036 8.216 8.290 0.028 0.055 0.493 303 N N 1.942 120.633 118.700 -0.015 0.000 2.170 303 N HA 0.254 nan 4.740 nan 0.000 0.222 303 N C 0.154 175.649 175.510 -0.026 0.000 1.218 303 N CA -1.112 51.926 53.050 -0.021 0.000 0.889 303 N CB 0.731 39.185 38.487 -0.055 0.000 1.083 303 N HN 0.022 8.385 8.380 -0.028 0.000 0.520 304 G N 0.082 108.882 108.800 -0.000 0.000 2.627 304 G HA2 -0.504 nan 3.960 nan 0.000 0.312 304 G HA3 -0.504 nan 3.960 nan 0.000 0.312 304 G C 0.387 175.129 174.900 -0.263 0.000 1.299 304 G CA 1.081 46.180 45.100 -0.001 0.000 0.989 304 G HN -0.289 8.014 8.290 0.021 0.000 0.547 305 M N 3.227 122.427 119.600 -0.667 0.000 2.618 305 M HA -0.101 nan 4.480 nan 0.000 0.240 305 M C 1.536 177.535 176.300 -0.502 0.000 1.123 305 M CA 1.251 56.007 55.300 -0.905 0.000 1.060 305 M CB -0.298 30.924 32.600 -2.297 0.000 1.535 305 M HN -0.373 7.509 8.290 -0.680 0.000 0.507 306 N N 1.240 119.844 118.700 -0.161 0.000 2.550 306 N HA -0.180 nan 4.740 nan 0.000 0.186 306 N C 0.745 176.247 175.510 -0.012 0.000 1.110 306 N CA 2.951 56.071 53.050 0.117 0.000 0.912 306 N CB -0.515 38.055 38.487 0.138 0.000 0.968 306 N HN -0.205 8.026 8.380 -0.155 0.056 0.448 307 A N -0.296 122.390 122.820 -0.223 0.000 2.125 307 A HA -0.140 nan 4.320 nan 0.000 0.219 307 A C -0.031 177.252 177.584 -0.502 0.000 1.156 307 A CA 1.476 53.244 52.037 -0.447 0.000 0.671 307 A CB -0.033 18.458 19.000 -0.848 0.000 0.794 307 A HN -0.678 7.263 8.150 -0.267 0.049 0.459 308 W N -1.416 119.836 121.300 -0.080 0.000 2.291 308 W HA 0.118 nan 4.660 nan 0.000 0.312 308 W C 0.101 176.670 176.519 0.083 0.000 1.061 308 W CA 0.113 57.447 57.345 -0.018 0.000 1.296 308 W CB 0.436 29.843 29.460 -0.088 0.000 1.223 308 W HN -0.303 7.781 8.180 0.105 0.159 0.421 309 V N 6.952 126.986 119.914 0.200 0.000 2.358 309 V HA -0.488 nan 4.120 nan 0.000 0.246 309 V C 1.263 177.444 176.094 0.144 0.000 1.047 309 V CA 4.455 66.841 62.300 0.143 0.000 1.035 309 V CB -0.397 31.477 31.823 0.086 0.000 0.658 309 V HN 0.783 9.066 8.190 0.154 0.000 0.452 310 A N -1.094 121.825 122.820 0.164 0.000 1.940 310 A HA -0.254 nan 4.320 nan 0.000 0.219 310 A C 1.369 179.025 177.584 0.119 0.000 1.176 310 A CA 2.958 55.066 52.037 0.118 0.000 0.631 310 A CB -0.640 18.459 19.000 0.164 0.000 0.814 310 A HN -0.580 7.868 8.150 0.193 -0.182 0.446 311 W N -1.224 120.087 121.300 0.018 0.000 2.378 311 W HA -0.419 nan 4.660 nan 0.000 0.313 311 W C 1.851 178.343 176.519 -0.045 0.000 1.197 311 W CA 4.119 61.441 57.345 -0.038 0.000 1.304 311 W CB 0.006 29.430 29.460 -0.060 0.000 1.148 311 W HN -0.516 7.905 8.180 0.403 0.000 0.494 312 R N -3.565 117.075 120.500 0.232 0.000 2.133 312 R HA -0.482 nan 4.340 nan 0.000 0.247 312 R C 1.788 177.975 176.300 -0.188 0.000 1.151 312 R CA 3.371 59.469 56.100 -0.004 0.000 0.971 312 R CB -0.517 29.855 30.300 0.121 0.000 0.866 312 R HN -0.279 8.274 8.270 0.472 0.000 0.447 313 N N -4.410 114.202 118.700 -0.147 0.000 2.402 313 N HA -0.025 nan 4.740 nan 0.000 0.174 313 N C 1.257 176.595 175.510 -0.286 0.000 1.027 313 N CA 1.644 54.584 53.050 -0.183 0.000 0.891 313 N CB 0.783 39.189 38.487 -0.135 0.000 1.016 313 N HN -0.408 7.904 8.380 -0.071 0.025 0.439 314 R N -3.285 116.987 120.500 -0.381 0.000 2.419 314 R HA 0.303 nan 4.340 nan 0.000 0.235 314 R C 0.165 176.213 176.300 -0.421 0.000 0.899 314 R CA 0.243 56.009 56.100 -0.557 0.000 1.048 314 R CB 1.235 30.818 30.300 -1.195 0.000 1.182 314 R HN -0.193 7.882 8.270 -0.324 0.000 0.544 315 c N -1.770 116.562 118.600 -0.447 0.000 2.735 315 c HA 0.198 nan 4.570 nan 0.000 0.444 315 c C -0.835 172.871 174.090 -0.640 0.000 1.331 315 c CA 0.097 56.161 56.329 -0.442 0.000 2.225 315 c CB 1.743 43.956 42.510 -0.494 0.000 2.917 315 c HN 0.269 8.079 8.230 -0.530 0.102 0.567 316 K N 2.054 121.842 120.400 -1.020 0.000 2.451 316 K HA -0.227 nan 4.320 nan 0.000 0.280 316 K C 0.519 176.870 176.600 -0.414 0.000 1.020 316 K CA 2.375 58.087 56.287 -0.959 0.000 1.008 316 K CB 0.139 32.030 32.500 -1.015 0.000 0.917 316 K HN -0.052 7.573 8.250 -1.041 0.000 0.478 317 G N 3.578 112.228 108.800 -0.250 0.000 2.199 317 G HA2 -0.326 nan 3.960 nan 0.000 0.254 317 G HA3 -0.326 nan 3.960 nan 0.000 0.254 317 G C -0.402 174.450 174.900 -0.079 0.000 0.982 317 G CA -0.157 44.867 45.100 -0.126 0.000 0.632 317 G HN 0.316 8.468 8.290 -0.230 0.000 0.529 318 T N -1.680 112.829 114.554 -0.076 0.000 2.910 318 T HA 0.205 nan 4.350 nan 0.000 0.279 318 T C -1.380 173.341 174.700 0.034 0.000 0.989 318 T CA -1.604 60.488 62.100 -0.013 0.000 0.968 318 T CB 2.322 71.197 68.868 0.012 0.000 1.135 318 T HN -0.362 7.740 8.240 -0.126 0.062 0.562 319 D N 0.905 121.335 120.400 0.050 0.000 2.483 319 D HA 0.109 nan 4.640 nan 0.000 0.220 319 D C 1.113 177.486 176.300 0.122 0.000 1.173 319 D CA -0.970 53.069 54.000 0.064 0.000 0.964 319 D CB -0.794 40.023 40.800 0.029 0.000 1.046 319 D HN 0.140 8.532 8.370 0.036 0.000 0.517 320 V N 1.338 121.362 119.914 0.183 0.000 2.970 320 V HA -0.085 nan 4.120 nan 0.000 0.260 320 V C 1.336 177.614 176.094 0.307 0.000 1.100 320 V CA 1.689 64.191 62.300 0.336 0.000 1.122 320 V CB -0.553 31.452 31.823 0.303 0.000 0.721 320 V HN -0.217 8.062 8.190 0.147 0.000 0.483 321 Q N -0.141 119.765 119.800 0.176 0.000 2.364 321 Q HA -0.210 nan 4.340 nan 0.000 0.209 321 Q C 2.275 178.325 176.000 0.084 0.000 0.977 321 Q CA 2.028 57.914 55.803 0.139 0.000 0.885 321 Q CB -1.881 26.911 28.738 0.090 0.000 0.941 321 Q HN 0.316 8.644 8.270 0.141 0.026 0.464 322 A N 0.058 122.884 122.820 0.010 0.000 2.024 322 A HA -0.200 nan 4.320 nan 0.000 0.220 322 A C 2.001 179.426 177.584 -0.264 0.000 1.164 322 A CA 2.511 54.456 52.037 -0.153 0.000 0.643 322 A CB -0.933 17.912 19.000 -0.259 0.000 0.806 322 A HN -0.310 7.828 8.150 0.039 0.035 0.451 323 W N -3.454 117.896 121.300 0.083 0.000 2.595 323 W HA -0.201 nan 4.660 nan 0.000 0.257 323 W C 1.057 177.623 176.519 0.078 0.000 1.267 323 W CA 2.743 60.146 57.345 0.097 0.000 1.300 323 W CB 0.236 29.771 29.460 0.124 0.000 1.120 323 W HN -0.383 7.739 8.180 0.139 0.141 0.618 324 I N -3.523 117.165 120.570 0.198 0.000 4.018 324 I HA 0.113 nan 4.170 nan 0.000 0.337 324 I C -0.715 175.439 176.117 0.063 0.000 1.327 324 I CA -1.897 59.484 61.300 0.135 0.000 1.100 324 I CB -0.670 37.416 38.000 0.144 0.000 1.025 324 I HN -0.372 7.766 8.210 0.169 0.174 0.396 325 R N 2.316 122.827 120.500 0.018 0.000 2.522 325 R HA -0.207 nan 4.340 nan 0.000 0.284 325 R C 0.774 177.071 176.300 -0.005 0.000 1.032 325 R CA 1.948 58.042 56.100 -0.009 0.000 1.049 325 R CB 0.222 30.490 30.300 -0.053 0.000 0.956 325 R HN -0.544 7.533 8.270 -0.002 0.191 0.422 326 G N 4.566 113.367 108.800 0.001 0.000 2.199 326 G HA2 -0.423 nan 3.960 nan 0.000 0.254 326 G HA3 -0.423 nan 3.960 nan 0.000 0.254 326 G C 0.509 175.415 174.900 0.011 0.000 0.982 326 G CA 0.891 45.992 45.100 0.002 0.000 0.632 326 G HN 0.603 8.895 8.290 0.004 0.000 0.529 327 c N -0.888 117.724 118.600 0.021 0.000 2.475 327 c HA -0.075 nan 4.570 nan 0.000 0.279 327 c C 1.115 175.217 174.090 0.019 0.000 1.322 327 c CA 0.285 56.627 56.329 0.023 0.000 1.734 327 c CB 0.055 42.586 42.510 0.035 0.000 2.005 327 c HN -0.410 7.769 8.230 0.026 0.066 0.495 328 R N -3.531 116.982 120.500 0.021 0.000 3.502 328 R HA -0.469 nan 4.340 nan 0.000 0.266 328 R C -1.199 175.111 176.300 0.017 0.000 1.077 328 R CA 0.656 56.766 56.100 0.018 0.000 0.718 328 R CB -2.728 27.579 30.300 0.012 0.000 1.120 328 R HN 0.286 8.570 8.270 0.024 0.000 0.457 329 L N 0.000 121.235 121.223 0.020 0.000 2.949 329 L HA 0.000 nan 4.340 nan 0.000 0.249 329 L CA 0.000 54.851 54.840 0.018 0.000 0.813 329 L CB 0.000 42.070 42.059 0.019 0.000 0.961 329 L HN 0.000 8.200 8.230 0.025 0.045 0.502