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 1wka_1_A DATA FIRST_RESID 195 DATA SEQUENCE GKLYTLRYEV EGGGFIEIAT VRPETVFADQ AIAVHPEDER YRHLLGKRAR DATA SEQUENCE IPLTEVWIPI LADPAVEKDF GTGALKVTPA HDPLDYEIGE RHGLKPVSVI DATA SEQUENCE NLEGRMEGER VPEALRGLDR FEARRKAVEL FREAGHLVKE EDY 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 195 G HA2 0.000 nan 3.960 nan 0.000 0.244 195 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 195 G C 0.000 175.055 174.900 0.259 0.000 0.946 195 G CA 0.000 45.191 45.100 0.152 0.000 0.502 196 K N -0.056 120.449 120.400 0.174 0.000 2.477 196 K HA 0.666 4.986 4.320 -0.000 0.000 0.255 196 K C -1.941 174.533 176.600 -0.209 0.000 0.952 196 K CA -0.922 55.315 56.287 -0.084 0.000 0.826 196 K CB 3.037 35.301 32.500 -0.393 0.000 1.331 196 K HN 0.066 nan 8.250 nan 0.000 0.437 197 L N 2.392 123.389 121.223 -0.377 0.000 2.305 197 L HA 0.410 4.750 4.340 -0.000 0.000 0.284 197 L C -1.666 174.945 176.870 -0.431 0.000 1.013 197 L CA -0.286 54.388 54.840 -0.277 0.000 0.819 197 L CB 0.415 42.322 42.059 -0.254 0.000 1.227 197 L HN 0.419 nan 8.230 nan 0.000 0.417 198 Y N 2.537 122.846 120.300 0.015 0.000 2.360 198 Y HA 0.594 5.144 4.550 -0.000 0.000 0.337 198 Y C 0.484 176.366 175.900 -0.030 0.000 1.039 198 Y CA -0.697 57.405 58.100 0.003 0.000 1.109 198 Y CB 1.862 40.347 38.460 0.041 0.000 1.201 198 Y HN 0.484 nan 8.280 nan 0.000 0.458 199 T N 5.324 119.939 114.554 0.100 0.000 2.758 199 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 199 T C -0.449 174.269 174.700 0.031 0.000 0.981 199 T CA -0.619 61.499 62.100 0.029 0.000 0.965 199 T CB 0.216 69.078 68.868 -0.010 0.000 0.927 199 T HN 0.366 nan 8.240 nan 0.000 0.448 200 L N 3.591 124.819 121.223 0.009 0.000 2.342 200 L HA 0.669 5.009 4.340 -0.000 0.000 0.271 200 L C 0.356 177.277 176.870 0.085 0.000 1.008 200 L CA -1.296 53.543 54.840 -0.002 0.000 0.818 200 L CB 1.818 43.819 42.059 -0.095 0.000 1.296 200 L HN 0.577 nan 8.230 nan 0.000 0.427 201 R N 1.412 121.974 120.500 0.102 0.000 2.295 201 R HA 0.507 4.847 4.340 -0.000 0.000 0.324 201 R C -1.629 174.962 176.300 0.486 0.000 0.968 201 R CA -0.580 55.625 56.100 0.175 0.000 0.837 201 R CB 0.678 30.864 30.300 -0.191 0.000 1.133 201 R HN 0.471 nan 8.270 nan 0.000 0.450 202 Y N 1.754 122.180 120.300 0.210 0.000 2.341 202 Y HA 0.183 4.733 4.550 -0.000 0.000 0.337 202 Y C 0.361 176.423 175.900 0.271 0.000 1.014 202 Y CA -1.216 56.983 58.100 0.165 0.000 1.111 202 Y CB 1.866 40.313 38.460 -0.022 0.000 1.194 202 Y HN 0.491 nan 8.280 nan 0.000 0.462 203 E N 2.495 122.873 120.200 0.295 0.000 2.414 203 E HA 0.131 4.481 4.350 -0.000 0.000 0.263 203 E C -0.826 175.784 176.600 0.016 0.000 1.000 203 E CA -0.157 56.193 56.400 -0.083 0.000 0.914 203 E CB 1.268 30.891 29.700 -0.128 0.000 0.948 203 E HN 0.246 nan 8.360 nan 0.000 0.444 204 V N 2.643 122.549 119.914 -0.013 0.000 2.547 204 V HA 0.056 4.176 4.120 -0.000 0.000 0.299 204 V C 0.405 176.626 176.094 0.212 0.000 1.040 204 V CA -0.658 61.728 62.300 0.143 0.000 0.913 204 V CB 1.589 33.456 31.823 0.074 0.000 0.992 204 V HN 0.689 nan 8.190 nan 0.000 0.449 205 E N 2.515 122.884 120.200 0.281 0.000 2.480 205 E HA 0.239 4.589 4.350 -0.000 0.000 0.258 205 E C 1.156 177.758 176.600 0.004 0.000 0.984 205 E CA 1.053 57.485 56.400 0.053 0.000 0.930 205 E CB 0.185 29.828 29.700 -0.095 0.000 0.936 205 E HN 1.071 nan 8.360 nan 0.000 0.466 206 G N 2.664 111.449 108.800 -0.025 0.000 2.176 206 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.253 206 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.253 206 G C 0.461 175.358 174.900 -0.006 0.000 0.979 206 G CA -0.098 44.991 45.100 -0.019 0.000 0.641 206 G HN 1.429 nan 8.290 nan 0.000 0.530 207 G N -1.814 106.977 108.800 -0.015 0.000 2.576 207 G HA2 0.581 4.541 3.960 -0.000 0.000 0.686 207 G HA3 0.581 4.541 3.960 -0.000 0.000 0.686 207 G C 0.967 175.810 174.900 -0.095 0.000 1.242 207 G CA 0.962 46.026 45.100 -0.061 0.000 0.819 207 G HN 2.623 nan 8.290 nan 0.000 0.655 208 G N -0.824 107.850 108.800 -0.210 0.000 2.685 208 G HA2 0.433 4.393 3.960 -0.000 0.000 0.387 208 G HA3 0.433 4.393 3.960 -0.000 0.000 0.387 208 G C -0.516 174.132 174.900 -0.420 0.000 1.324 208 G CA 0.164 45.176 45.100 -0.146 0.000 0.878 208 G HN 1.814 nan 8.290 nan 0.000 0.527 209 F N -1.021 118.993 119.950 0.107 0.000 2.629 209 F HA 0.804 5.331 4.527 -0.000 0.000 0.316 209 F C 0.366 176.231 175.800 0.108 0.000 1.081 209 F CA -0.743 57.322 58.000 0.109 0.000 0.954 209 F CB 2.271 41.326 39.000 0.092 0.000 1.337 209 F HN 0.606 nan 8.300 nan 0.000 0.474 210 I N 1.163 121.913 120.570 0.300 0.000 2.498 210 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 210 I C -1.224 174.939 176.117 0.077 0.000 1.032 210 I CA -0.281 61.109 61.300 0.150 0.000 1.073 210 I CB 1.654 39.655 38.000 0.003 0.000 1.251 210 I HN 0.633 nan 8.210 nan 0.000 0.426 211 E N 6.831 127.063 120.200 0.053 0.000 2.216 211 E HA 0.508 4.858 4.350 -0.000 0.000 0.279 211 E C -1.264 175.257 176.600 -0.131 0.000 0.997 211 E CA -0.640 55.756 56.400 -0.008 0.000 0.817 211 E CB 2.483 32.206 29.700 0.038 0.000 1.096 211 E HN 0.389 nan 8.360 nan 0.000 0.393 212 I N 1.745 122.211 120.570 -0.174 0.000 2.647 212 I HA 0.404 4.574 4.170 -0.000 0.000 0.295 212 I C -0.810 175.237 176.117 -0.117 0.000 1.078 212 I CA -0.417 60.746 61.300 -0.229 0.000 1.048 212 I CB 2.086 39.807 38.000 -0.465 0.000 1.239 212 I HN 0.552 nan 8.210 nan 0.000 0.421 213 A N 3.337 126.092 122.820 -0.108 0.000 2.337 213 A HA 0.910 5.230 4.320 -0.000 0.000 0.329 213 A C -0.465 177.093 177.584 -0.043 0.000 1.146 213 A CA -0.434 51.560 52.037 -0.072 0.000 0.800 213 A CB 1.482 20.407 19.000 -0.124 0.000 1.220 213 A HN 0.624 nan 8.150 nan 0.000 0.472 214 T N -0.011 114.561 114.554 0.030 0.000 2.889 214 T HA 0.412 4.762 4.350 -0.000 0.000 0.315 214 T C 0.149 174.947 174.700 0.163 0.000 1.291 214 T CA 0.272 62.416 62.100 0.074 0.000 1.028 214 T CB 1.325 70.232 68.868 0.064 0.000 1.235 214 T HN 1.571 nan 8.240 nan 0.000 0.491 215 V N 1.555 121.560 119.914 0.151 0.000 3.621 215 V HA 0.582 4.702 4.120 -0.000 0.000 0.285 215 V C 0.706 176.915 176.094 0.191 0.000 1.346 215 V CA 0.080 62.498 62.300 0.197 0.000 1.104 215 V CB -0.278 31.625 31.823 0.132 0.000 0.913 215 V HN 0.665 nan 8.190 nan 0.000 0.432 216 R N 1.603 122.183 120.500 0.133 0.000 2.748 216 R HA 0.335 4.675 4.340 -0.000 0.000 0.283 216 R C -1.990 174.331 176.300 0.035 0.000 1.507 216 R CA -1.383 54.752 56.100 0.058 0.000 1.666 216 R CB 1.011 31.318 30.300 0.011 0.000 1.237 216 R HN 0.354 nan 8.270 nan 0.000 0.633 217 P HA -0.217 nan 4.420 nan 0.000 0.219 217 P C 1.056 178.363 177.300 0.012 0.000 1.146 217 P CA 1.291 64.431 63.100 0.066 0.000 0.808 217 P CB 0.342 32.063 31.700 0.036 0.000 0.779 218 E N 0.827 121.010 120.200 -0.028 0.000 2.268 218 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 218 E C 1.393 177.964 176.600 -0.048 0.000 0.995 218 E CA 1.854 58.251 56.400 -0.004 0.000 0.836 218 E CB -1.662 28.008 29.700 -0.049 0.000 0.763 218 E HN 0.339 nan 8.360 nan 0.000 0.491 219 T N -1.796 112.690 114.554 -0.114 0.000 3.129 219 T HA 0.150 4.500 4.350 -0.000 0.000 0.251 219 T C 1.915 176.535 174.700 -0.133 0.000 1.117 219 T CA 0.376 62.412 62.100 -0.107 0.000 1.034 219 T CB -0.063 68.752 68.868 -0.087 0.000 0.968 219 T HN -0.027 nan 8.240 nan 0.000 0.526 220 V N 1.201 120.920 119.914 -0.325 0.000 2.380 220 V HA -0.165 3.955 4.120 -0.000 0.000 0.251 220 V C 2.124 177.961 176.094 -0.428 0.000 1.063 220 V CA 1.886 63.941 62.300 -0.408 0.000 1.055 220 V CB -0.992 30.477 31.823 -0.590 0.000 0.657 220 V HN 0.611 nan 8.190 nan 0.000 0.455 221 F N 0.392 120.374 119.950 0.052 0.000 2.451 221 F HA 0.021 4.548 4.527 -0.000 0.000 0.299 221 F C 2.140 177.967 175.800 0.045 0.000 1.101 221 F CA 0.838 58.850 58.000 0.021 0.000 1.436 221 F CB -0.495 38.505 39.000 0.001 0.000 1.074 221 F HN 0.137 nan 8.300 nan 0.000 0.553 222 A N -1.097 121.817 122.820 0.157 0.000 2.275 222 A HA 0.068 4.388 4.320 -0.000 0.000 0.212 222 A C 0.222 177.870 177.584 0.107 0.000 1.201 222 A CA -0.216 51.920 52.037 0.166 0.000 0.843 222 A CB -0.527 18.647 19.000 0.290 0.000 0.873 222 A HN -0.004 nan 8.150 nan 0.000 0.492 223 D N 0.675 121.118 120.400 0.071 0.000 2.488 223 D HA 0.115 4.755 4.640 -0.000 0.000 0.238 223 D C 0.765 177.098 176.300 0.055 0.000 1.138 223 D CA 0.422 54.459 54.000 0.062 0.000 0.873 223 D CB 0.726 41.576 40.800 0.083 0.000 1.183 223 D HN 0.206 nan 8.370 nan 0.000 0.458 224 Q N -0.006 119.815 119.800 0.036 0.000 2.214 224 Q HA 0.397 4.737 4.340 -0.000 0.000 0.229 224 Q C -0.233 175.773 176.000 0.011 0.000 0.835 224 Q CA 0.068 55.887 55.803 0.028 0.000 0.953 224 Q CB 1.320 30.069 28.738 0.018 0.000 1.131 224 Q HN 0.526 nan 8.270 nan 0.000 0.501 225 A N 0.234 123.049 122.820 -0.008 0.000 2.567 225 A HA 0.632 4.952 4.320 -0.000 0.000 0.291 225 A C -1.634 175.903 177.584 -0.078 0.000 1.048 225 A CA -0.644 51.367 52.037 -0.043 0.000 0.661 225 A CB 0.621 19.568 19.000 -0.088 0.000 1.288 225 A HN 0.093 nan 8.150 nan 0.000 0.424 226 I N 1.007 121.507 120.570 -0.116 0.000 2.406 226 I HA 0.593 4.763 4.170 -0.000 0.000 0.290 226 I C 0.437 176.444 176.117 -0.183 0.000 0.999 226 I CA -0.482 60.709 61.300 -0.182 0.000 1.124 226 I CB 1.857 39.709 38.000 -0.247 0.000 1.289 226 I HN 0.861 nan 8.210 nan 0.000 0.441 227 A N 6.709 129.424 122.820 -0.176 0.000 2.324 227 A HA 0.860 5.180 4.320 -0.000 0.000 0.330 227 A C -0.598 176.902 177.584 -0.140 0.000 1.165 227 A CA -0.486 51.454 52.037 -0.161 0.000 0.813 227 A CB 1.422 20.341 19.000 -0.134 0.000 1.197 227 A HN 0.574 nan 8.150 nan 0.000 0.484 228 V N 0.011 119.865 119.914 -0.101 0.000 3.007 228 V HA 0.594 4.714 4.120 -0.000 0.000 0.311 228 V C -0.277 175.849 176.094 0.052 0.000 1.120 228 V CA -0.868 61.420 62.300 -0.020 0.000 0.980 228 V CB 1.145 32.965 31.823 -0.006 0.000 1.033 228 V HN 1.027 nan 8.190 nan 0.000 0.429 229 H N 5.147 124.255 119.070 0.063 0.000 2.848 229 H HA 0.346 4.902 4.556 -0.000 0.000 0.341 229 H C -1.535 173.833 175.328 0.067 0.000 1.060 229 H CA -0.564 55.522 56.048 0.063 0.000 1.444 229 H CB 1.793 31.598 29.762 0.071 0.000 1.446 229 H HN 0.575 nan 8.280 nan 0.000 0.583 230 P HA -0.189 nan 4.420 nan 0.000 0.221 230 P C 0.088 177.458 177.300 0.116 0.000 1.145 230 P CA 1.432 64.501 63.100 -0.051 0.000 0.795 230 P CB 0.334 31.960 31.700 -0.124 0.000 0.775 231 E N -0.737 119.675 120.200 0.353 0.000 2.479 231 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 231 E C 0.354 177.068 176.600 0.189 0.000 1.049 231 E CA -0.227 56.334 56.400 0.269 0.000 0.870 231 E CB -0.122 29.744 29.700 0.276 0.000 0.944 231 E HN 0.164 nan 8.360 nan 0.000 0.492 232 D N 1.462 121.993 120.400 0.219 0.000 2.344 232 D HA -0.007 4.633 4.640 -0.000 0.000 0.253 232 D C 0.456 176.794 176.300 0.064 0.000 1.255 232 D CA 0.122 54.202 54.000 0.135 0.000 0.894 232 D CB 0.886 41.826 40.800 0.232 0.000 1.067 232 D HN -0.054 nan 8.370 nan 0.000 0.492 233 E N 2.446 122.652 120.200 0.010 0.000 2.209 233 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 233 E C 1.773 178.336 176.600 -0.061 0.000 0.993 233 E CA 1.059 57.455 56.400 -0.006 0.000 0.819 233 E CB 0.140 29.827 29.700 -0.022 0.000 0.745 233 E HN 0.458 nan 8.360 nan 0.000 0.477 234 R N -0.872 119.479 120.500 -0.247 0.000 2.115 234 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 234 R C 1.049 177.060 176.300 -0.481 0.000 1.111 234 R CA 1.254 57.051 56.100 -0.505 0.000 0.976 234 R CB -0.013 29.691 30.300 -0.994 0.000 0.870 234 R HN 0.367 nan 8.270 nan 0.000 0.445 235 Y N -1.646 118.708 120.300 0.091 0.000 2.471 235 Y HA 0.291 4.841 4.550 -0.000 0.000 0.249 235 Y C 1.799 177.645 175.900 -0.090 0.000 1.116 235 Y CA -0.684 57.395 58.100 -0.035 0.000 1.240 235 Y CB 0.348 38.784 38.460 -0.040 0.000 1.251 235 Y HN -0.194 nan 8.280 nan 0.000 0.527 236 R N 0.749 121.336 120.500 0.145 0.000 2.119 236 R HA -0.203 4.137 4.340 -0.000 0.000 0.246 236 R C 1.949 178.293 176.300 0.073 0.000 1.146 236 R CA 1.992 58.157 56.100 0.109 0.000 0.962 236 R CB -0.576 29.795 30.300 0.119 0.000 0.863 236 R HN 0.568 nan 8.270 nan 0.000 0.442 237 H N -0.136 118.966 119.070 0.054 0.000 2.546 237 H HA -0.013 4.543 4.556 -0.000 0.000 0.277 237 H C 1.562 176.921 175.328 0.052 0.000 1.004 237 H CA 0.779 56.852 56.048 0.042 0.000 1.231 237 H CB -0.163 29.618 29.762 0.031 0.000 1.382 237 H HN 0.256 nan 8.280 nan 0.000 0.580 238 L N 0.798 121.758 121.223 -0.439 0.000 2.529 238 L HA 0.191 4.531 4.340 -0.000 0.000 0.223 238 L C 0.770 177.581 176.870 -0.099 0.000 1.113 238 L CA -0.159 54.522 54.840 -0.264 0.000 0.861 238 L CB 0.113 42.007 42.059 -0.274 0.000 1.012 238 L HN 0.054 nan 8.230 nan 0.000 0.461 239 L N 0.914 122.100 121.223 -0.062 0.000 2.559 239 L HA 0.047 4.387 4.340 -0.000 0.000 0.274 239 L C 1.395 178.253 176.870 -0.021 0.000 1.205 239 L CA 0.962 55.783 54.840 -0.031 0.000 0.907 239 L CB 0.190 42.243 42.059 -0.009 0.000 1.153 239 L HN 0.389 nan 8.230 nan 0.000 0.490 240 G N 2.208 110.996 108.800 -0.021 0.000 2.241 240 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 240 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 240 G C 0.472 175.366 174.900 -0.011 0.000 0.998 240 G CA -0.082 45.011 45.100 -0.012 0.000 0.621 240 G HN 0.538 nan 8.290 nan 0.000 0.519 241 K N -0.012 120.381 120.400 -0.011 0.000 2.179 241 K HA 0.717 5.037 4.320 -0.000 0.000 0.238 241 K C 0.621 177.241 176.600 0.033 0.000 1.033 241 K CA -0.543 55.743 56.287 -0.000 0.000 0.926 241 K CB 0.640 33.141 32.500 0.002 0.000 1.151 241 K HN 0.226 nan 8.250 nan 0.000 0.492 242 R N -0.461 120.090 120.500 0.084 0.000 2.854 242 R HA 0.591 4.931 4.340 -0.000 0.000 0.271 242 R C -1.202 175.326 176.300 0.379 0.000 0.996 242 R CA -0.814 55.415 56.100 0.215 0.000 0.961 242 R CB 2.033 32.482 30.300 0.247 0.000 1.182 242 R HN 0.618 nan 8.270 nan 0.000 0.479 243 A N 1.436 124.469 122.820 0.355 0.000 2.374 243 A HA 0.560 4.880 4.320 -0.000 0.000 0.317 243 A C -0.963 176.632 177.584 0.017 0.000 1.094 243 A CA -0.734 51.451 52.037 0.246 0.000 0.765 243 A CB 1.383 20.475 19.000 0.153 0.000 1.268 243 A HN 0.700 nan 8.150 nan 0.000 0.438 244 R N 2.313 122.542 120.500 -0.452 0.000 2.265 244 R HA 0.517 4.857 4.340 -0.000 0.000 0.319 244 R C -0.922 175.083 176.300 -0.492 0.000 1.006 244 R CA -0.523 55.016 56.100 -0.936 0.000 0.880 244 R CB 0.420 29.788 30.300 -1.554 0.000 1.077 244 R HN 0.708 nan 8.270 nan 0.000 0.454 245 I N 7.295 127.609 120.570 -0.426 0.000 2.587 245 I HA 0.079 4.249 4.170 -0.000 0.000 0.284 245 I C -1.846 173.957 176.117 -0.523 0.000 1.134 245 I CA -1.795 59.218 61.300 -0.479 0.000 1.410 245 I CB 0.880 38.749 38.000 -0.218 0.000 1.392 245 I HN 0.420 nan 8.210 nan 0.000 0.545 246 P HA -0.003 nan 4.420 nan 0.000 0.264 246 P C 0.285 177.472 177.300 -0.189 0.000 1.183 246 P CA 0.275 62.891 63.100 -0.807 0.000 0.763 246 P CB 0.298 31.204 31.700 -1.323 0.000 0.807 247 L N -0.823 120.345 121.223 -0.093 0.000 4.759 247 L HA -0.240 4.100 4.340 -0.000 0.000 0.419 247 L C 0.592 177.467 176.870 0.008 0.000 1.093 247 L CA 1.082 55.952 54.840 0.050 0.000 1.037 247 L CB -2.882 39.263 42.059 0.142 0.000 2.095 247 L HN 0.553 nan 8.230 nan 0.000 0.739 248 T N -4.805 109.727 114.554 -0.037 0.000 2.831 248 T HA 0.600 4.950 4.350 -0.000 0.000 0.287 248 T C 0.111 174.757 174.700 -0.089 0.000 1.070 248 T CA -0.293 61.781 62.100 -0.044 0.000 1.010 248 T CB 2.640 71.498 68.868 -0.017 0.000 1.264 248 T HN 0.071 nan 8.240 nan 0.000 0.532 249 E N 0.160 120.328 120.200 -0.054 0.000 2.585 249 E HA 0.395 4.745 4.350 -0.000 0.000 0.206 249 E C -0.765 175.817 176.600 -0.029 0.000 1.007 249 E CA -0.364 56.016 56.400 -0.033 0.000 1.028 249 E CB -0.219 29.517 29.700 0.059 0.000 1.087 249 E HN 0.553 nan 8.360 nan 0.000 0.455 250 V N 1.561 121.408 119.914 -0.113 0.000 2.432 250 V HA 0.342 4.462 4.120 -0.000 0.000 0.275 250 V C -0.459 175.533 176.094 -0.170 0.000 1.043 250 V CA -0.468 61.809 62.300 -0.038 0.000 0.925 250 V CB 0.552 32.374 31.823 -0.002 0.000 0.985 250 V HN 0.246 nan 8.190 nan 0.000 0.466 251 W N 5.673 126.991 121.300 0.029 0.000 2.573 251 W HA 0.781 5.441 4.660 -0.000 0.000 0.326 251 W C -0.048 176.488 176.519 0.028 0.000 1.049 251 W CA -0.512 56.850 57.345 0.029 0.000 1.220 251 W CB 1.464 30.935 29.460 0.018 0.000 1.373 251 W HN 0.523 nan 8.180 nan 0.000 0.507 252 I N 1.555 122.268 120.570 0.238 0.000 2.785 252 I HA 0.684 4.854 4.170 -0.000 0.000 0.302 252 I C -2.432 173.758 176.117 0.122 0.000 1.069 252 I CA -3.158 58.227 61.300 0.142 0.000 1.045 252 I CB 2.245 40.297 38.000 0.086 0.000 1.236 252 I HN 0.057 nan 8.210 nan 0.000 0.429 253 P HA 0.295 nan 4.420 nan 0.000 0.275 253 P C -0.756 176.533 177.300 -0.018 0.000 1.228 253 P CA 0.046 63.162 63.100 0.025 0.000 0.786 253 P CB 1.355 33.055 31.700 -0.000 0.000 0.927 254 I N 3.726 124.280 120.570 -0.027 0.000 2.307 254 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 254 I C 0.412 176.477 176.117 -0.087 0.000 1.021 254 I CA -0.707 60.550 61.300 -0.072 0.000 1.224 254 I CB 0.656 38.617 38.000 -0.064 0.000 1.376 254 I HN 0.235 nan 8.210 nan 0.000 0.470 255 L N 4.862 126.003 121.223 -0.137 0.000 2.283 255 L HA 1.012 5.352 4.340 -0.000 0.000 0.259 255 L C -0.383 176.389 176.870 -0.165 0.000 1.027 255 L CA -0.842 53.900 54.840 -0.163 0.000 0.828 255 L CB 1.375 43.269 42.059 -0.276 0.000 1.380 255 L HN 0.450 nan 8.230 nan 0.000 0.425 256 A N 0.052 122.801 122.820 -0.119 0.000 2.305 256 A HA 0.729 5.049 4.320 -0.000 0.000 0.322 256 A C -1.030 176.526 177.584 -0.046 0.000 1.187 256 A CA -0.242 51.749 52.037 -0.077 0.000 0.825 256 A CB 0.438 19.414 19.000 -0.039 0.000 1.164 256 A HN 0.814 nan 8.150 nan 0.000 0.498 257 D N 2.709 123.073 120.400 -0.060 0.000 2.966 257 D HA 0.334 4.974 4.640 -0.000 0.000 0.222 257 D C -2.462 173.794 176.300 -0.073 0.000 1.292 257 D CA -1.187 52.822 54.000 0.016 0.000 0.907 257 D CB 2.506 43.356 40.800 0.083 0.000 1.621 257 D HN 0.123 nan 8.370 nan 0.000 0.557 258 P HA 0.019 nan 4.420 nan 0.000 0.225 258 P C 0.859 178.212 177.300 0.088 0.000 1.148 258 P CA 0.530 63.565 63.100 -0.109 0.000 0.779 258 P CB 0.275 31.942 31.700 -0.055 0.000 0.780 259 A N -0.812 122.047 122.820 0.065 0.000 2.206 259 A HA 0.044 4.364 4.320 -0.000 0.000 0.211 259 A C 0.960 178.598 177.584 0.090 0.000 1.158 259 A CA 0.329 52.409 52.037 0.072 0.000 0.761 259 A CB -0.856 18.173 19.000 0.048 0.000 0.801 259 A HN 0.028 nan 8.150 nan 0.000 0.473 260 V N 1.697 121.684 119.914 0.122 0.000 2.572 260 V HA 0.101 4.221 4.120 -0.000 0.000 0.291 260 V C 0.176 176.376 176.094 0.176 0.000 1.039 260 V CA -0.232 62.149 62.300 0.135 0.000 1.055 260 V CB 1.066 32.963 31.823 0.123 0.000 0.969 260 V HN 0.345 nan 8.190 nan 0.000 0.482 261 E N 4.141 124.421 120.200 0.134 0.000 2.081 261 E HA 0.229 4.579 4.350 -0.000 0.000 0.281 261 E C 0.754 177.441 176.600 0.146 0.000 0.986 261 E CA -0.311 56.158 56.400 0.115 0.000 0.796 261 E CB 1.377 31.133 29.700 0.092 0.000 1.085 261 E HN 0.539 nan 8.360 nan 0.000 0.398 262 K N 1.713 122.171 120.400 0.097 0.000 2.211 262 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 262 K C 0.642 177.311 176.600 0.115 0.000 1.047 262 K CA 1.132 57.485 56.287 0.111 0.000 0.935 262 K CB 0.304 32.832 32.500 0.047 0.000 0.728 262 K HN 0.298 nan 8.250 nan 0.000 0.452 263 D N -0.368 120.099 120.400 0.112 0.000 2.349 263 D HA -0.020 4.620 4.640 -0.000 0.000 0.215 263 D C -0.360 176.047 176.300 0.178 0.000 1.016 263 D CA 0.288 54.356 54.000 0.114 0.000 0.870 263 D CB 0.097 40.951 40.800 0.090 0.000 0.917 263 D HN 0.003 nan 8.370 nan 0.000 0.524 264 F N 1.411 121.379 119.950 0.029 0.000 2.411 264 F HA 0.431 4.958 4.527 -0.000 0.000 0.355 264 F C 1.381 177.197 175.800 0.027 0.000 1.117 264 F CA 0.085 58.102 58.000 0.029 0.000 1.139 264 F CB 0.587 39.604 39.000 0.029 0.000 1.120 264 F HN 0.170 nan 8.300 nan 0.000 0.493 265 G N 4.064 112.586 108.800 -0.463 0.000 2.550 265 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.277 265 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.277 265 G C 0.819 175.653 174.900 -0.110 0.000 1.190 265 G CA 0.462 45.369 45.100 -0.321 0.000 0.971 265 G HN 1.228 nan 8.290 nan 0.000 0.559 266 T N -1.619 112.901 114.554 -0.058 0.000 3.107 266 T HA 0.455 4.805 4.350 -0.000 0.000 0.249 266 T C 2.423 177.206 174.700 0.139 0.000 1.096 266 T CA 1.594 63.717 62.100 0.037 0.000 1.012 266 T CB 0.266 69.154 68.868 0.034 0.000 0.977 266 T HN 2.790 nan 8.240 nan 0.000 0.527 267 G N 1.009 109.862 108.800 0.089 0.000 2.195 267 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.246 267 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.246 267 G C 0.214 175.126 174.900 0.021 0.000 0.984 267 G CA -0.218 44.978 45.100 0.160 0.000 0.633 267 G HN 1.286 nan 8.290 nan 0.000 0.525 268 A N 0.037 122.738 122.820 -0.198 0.000 2.258 268 A HA 0.801 5.121 4.320 -0.000 0.000 0.316 268 A C -0.401 177.034 177.584 -0.249 0.000 1.279 268 A CA -0.381 51.394 52.037 -0.437 0.000 0.876 268 A CB 1.271 19.801 19.000 -0.783 0.000 1.170 268 A HN 1.443 nan 8.150 nan 0.000 0.520 269 L N 3.682 124.798 121.223 -0.179 0.000 2.272 269 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 269 L C 0.459 177.244 176.870 -0.141 0.000 1.032 269 L CA -0.416 54.360 54.840 -0.106 0.000 0.810 269 L CB 0.937 42.987 42.059 -0.016 0.000 1.205 269 L HN 0.690 nan 8.230 nan 0.000 0.422 270 K N 4.333 124.646 120.400 -0.145 0.000 2.350 270 K HA 0.432 4.752 4.320 -0.000 0.000 0.279 270 K C -1.187 175.385 176.600 -0.046 0.000 1.027 270 K CA -0.639 55.570 56.287 -0.130 0.000 0.969 270 K CB 0.982 33.418 32.500 -0.107 0.000 0.954 270 K HN 0.416 nan 8.250 nan 0.000 0.474 271 V N 3.133 123.026 119.914 -0.035 0.000 2.357 271 V HA 0.231 4.351 4.120 -0.000 0.000 0.284 271 V C -0.235 175.872 176.094 0.022 0.000 1.018 271 V CA -0.722 61.574 62.300 -0.006 0.000 0.841 271 V CB 1.209 33.014 31.823 -0.031 0.000 0.991 271 V HN 1.005 nan 8.190 nan 0.000 0.437 272 T N 2.453 117.038 114.554 0.051 0.000 3.150 272 T HA 0.371 4.721 4.350 -0.000 0.000 0.383 272 T C -2.111 172.629 174.700 0.068 0.000 1.313 272 T CA -1.865 60.280 62.100 0.076 0.000 1.235 272 T CB 1.573 70.526 68.868 0.141 0.000 1.088 272 T HN 0.334 nan 8.240 nan 0.000 0.556 273 P HA -0.074 nan 4.420 nan 0.000 0.217 273 P C 1.634 178.994 177.300 0.101 0.000 1.148 273 P CA 1.141 64.290 63.100 0.081 0.000 0.828 273 P CB 0.013 31.722 31.700 0.015 0.000 0.783 274 A N -1.621 121.158 122.820 -0.068 0.000 2.119 274 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 274 A C 1.396 178.742 177.584 -0.397 0.000 1.153 274 A CA 1.227 53.108 52.037 -0.261 0.000 0.692 274 A CB -0.955 17.766 19.000 -0.464 0.000 0.799 274 A HN 0.255 nan 8.150 nan 0.000 0.458 275 H N -1.444 117.665 119.070 0.065 0.000 2.923 275 H HA 0.232 4.788 4.556 -0.000 0.000 0.268 275 H C -0.838 174.513 175.328 0.038 0.000 1.148 275 H CA -0.007 56.064 56.048 0.039 0.000 1.146 275 H CB 0.740 30.519 29.762 0.028 0.000 1.607 275 H HN 0.530 nan 8.280 nan 0.000 0.566 276 D N 0.790 121.270 120.400 0.135 0.000 2.977 276 D HA 0.075 4.715 4.640 -0.000 0.000 0.220 276 D C -2.243 174.118 176.300 0.102 0.000 1.267 276 D CA -1.505 52.559 54.000 0.106 0.000 0.884 276 D CB 3.484 44.349 40.800 0.107 0.000 1.667 276 D HN -0.121 nan 8.370 nan 0.000 0.536 277 P HA -0.092 nan 4.420 nan 0.000 0.218 277 P C 1.654 179.025 177.300 0.118 0.000 1.149 277 P CA 0.354 63.497 63.100 0.071 0.000 0.817 277 P CB 0.581 32.293 31.700 0.019 0.000 0.785 278 L N 0.661 121.936 121.223 0.087 0.000 2.072 278 L HA -0.056 4.284 4.340 -0.000 0.000 0.205 278 L C 1.647 178.573 176.870 0.093 0.000 1.079 278 L CA 2.113 56.998 54.840 0.076 0.000 0.752 278 L CB -1.508 40.579 42.059 0.046 0.000 0.906 278 L HN -0.248 nan 8.230 nan 0.000 0.436 279 D N -1.269 119.190 120.400 0.099 0.000 2.178 279 D HA -0.245 4.395 4.640 -0.000 0.000 0.201 279 D C 1.961 178.320 176.300 0.099 0.000 0.980 279 D CA 1.554 55.606 54.000 0.085 0.000 0.842 279 D CB -0.335 40.515 40.800 0.083 0.000 0.948 279 D HN 0.526 nan 8.370 nan 0.000 0.472 280 Y N 1.800 122.109 120.300 0.015 0.000 2.181 280 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 280 Y C 2.027 177.937 175.900 0.016 0.000 1.146 280 Y CA 1.616 59.721 58.100 0.009 0.000 1.164 280 Y CB 0.068 38.528 38.460 0.001 0.000 0.982 280 Y HN -0.030 nan 8.280 nan 0.000 0.515 281 E N 0.036 120.314 120.200 0.129 0.000 2.110 281 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 281 E C 2.215 178.805 176.600 -0.016 0.000 0.988 281 E CA 1.604 58.032 56.400 0.046 0.000 0.804 281 E CB -0.222 29.530 29.700 0.088 0.000 0.745 281 E HN 0.571 nan 8.360 nan 0.000 0.458 282 I N 0.858 121.441 120.570 0.023 0.000 2.252 282 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 282 I C 2.586 178.749 176.117 0.077 0.000 1.102 282 I CA 1.083 62.431 61.300 0.079 0.000 1.385 282 I CB -0.551 37.490 38.000 0.068 0.000 1.064 282 I HN 0.133 nan 8.210 nan 0.000 0.414 283 G N 0.455 109.228 108.800 -0.044 0.000 2.422 283 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 283 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 283 G C 1.526 176.332 174.900 -0.157 0.000 1.146 283 G CA 0.577 45.619 45.100 -0.097 0.000 0.769 283 G HN 0.412 nan 8.290 nan 0.000 0.547 284 E N 0.092 120.131 120.200 -0.267 0.000 2.072 284 E HA -0.068 4.281 4.350 -0.000 0.000 0.191 284 E C 2.762 179.270 176.600 -0.154 0.000 0.985 284 E CA 0.462 56.720 56.400 -0.237 0.000 0.801 284 E CB -0.099 29.460 29.700 -0.235 0.000 0.750 284 E HN 0.328 nan 8.360 nan 0.000 0.452 285 R N 0.007 120.417 120.500 -0.150 0.000 2.120 285 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 285 R C 1.490 177.524 176.300 -0.443 0.000 1.123 285 R CA 0.949 56.884 56.100 -0.275 0.000 0.975 285 R CB -0.085 30.027 30.300 -0.313 0.000 0.866 285 R HN 0.340 nan 8.270 nan 0.000 0.446 286 H N -1.153 117.875 119.070 -0.070 0.000 2.594 286 H HA 0.162 4.718 4.556 -0.000 0.000 0.279 286 H C 0.888 176.183 175.328 -0.055 0.000 1.042 286 H CA 0.566 56.581 56.048 -0.055 0.000 1.177 286 H CB 1.059 30.791 29.762 -0.050 0.000 1.524 286 H HN 0.398 nan 8.280 nan 0.000 0.537 287 G N 1.887 110.679 108.800 -0.014 0.000 2.249 287 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 287 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 287 G C 0.253 175.147 174.900 -0.010 0.000 1.036 287 G CA 0.100 45.185 45.100 -0.024 0.000 0.824 287 G HN 0.285 nan 8.290 nan 0.000 0.504 288 L N -0.699 120.518 121.223 -0.011 0.000 2.439 288 L HA 0.332 4.672 4.340 -0.000 0.000 0.269 288 L C 0.959 177.811 176.870 -0.031 0.000 1.179 288 L CA -0.117 54.716 54.840 -0.011 0.000 0.828 288 L CB 0.620 42.673 42.059 -0.011 0.000 1.106 288 L HN 0.093 nan 8.230 nan 0.000 0.467 289 K N 3.752 124.146 120.400 -0.011 0.000 2.248 289 K HA 0.314 4.634 4.320 -0.000 0.000 0.281 289 K C -2.309 174.289 176.600 -0.002 0.000 1.054 289 K CA -1.681 54.602 56.287 -0.006 0.000 0.903 289 K CB 0.790 33.294 32.500 0.007 0.000 1.077 289 K HN 0.312 nan 8.250 nan 0.000 0.474 290 P HA 0.045 nan 4.420 nan 0.000 0.271 290 P C -0.669 176.628 177.300 -0.006 0.000 1.216 290 P CA -0.254 62.847 63.100 0.002 0.000 0.771 290 P CB 0.886 32.611 31.700 0.041 0.000 0.864 291 V N 2.524 122.428 119.914 -0.018 0.000 2.531 291 V HA 0.310 4.430 4.120 -0.000 0.000 0.301 291 V C 0.307 176.385 176.094 -0.026 0.000 1.034 291 V CA -0.464 61.837 62.300 0.003 0.000 0.865 291 V CB 1.809 33.655 31.823 0.039 0.000 0.995 291 V HN 0.625 nan 8.190 nan 0.000 0.424 292 S N 3.020 118.714 115.700 -0.011 0.000 2.489 292 S HA 0.541 5.011 4.470 -0.000 0.000 0.291 292 S C 0.448 175.173 174.600 0.209 0.000 1.151 292 S CA -0.171 58.047 58.200 0.031 0.000 1.082 292 S CB 1.631 64.832 63.200 0.002 0.000 1.019 292 S HN 1.016 nan 8.310 nan 0.000 0.492 293 V N 3.002 123.164 119.914 0.412 0.000 3.380 293 V HA 0.575 4.695 4.120 -0.000 0.000 0.307 293 V C -0.192 175.973 176.094 0.119 0.000 1.434 293 V CA -0.066 62.360 62.300 0.211 0.000 1.075 293 V CB -0.601 31.348 31.823 0.209 0.000 0.954 293 V HN 0.707 nan 8.190 nan 0.000 0.444 294 I N 3.219 123.881 120.570 0.153 0.000 2.447 294 I HA 0.454 4.624 4.170 -0.000 0.000 0.287 294 I C -0.339 175.838 176.117 0.100 0.000 1.023 294 I CA -0.619 60.712 61.300 0.052 0.000 1.083 294 I CB 1.949 39.900 38.000 -0.081 0.000 1.245 294 I HN 0.359 nan 8.210 nan 0.000 0.434 295 N N 6.553 125.287 118.700 0.055 0.000 2.364 295 N HA 0.270 5.010 4.740 -0.000 0.000 0.264 295 N C 0.642 176.180 175.510 0.047 0.000 1.263 295 N CA -0.588 52.494 53.050 0.052 0.000 0.959 295 N CB 0.673 39.180 38.487 0.034 0.000 1.204 295 N HN 0.555 nan 8.380 nan 0.000 0.550 296 L N -1.306 119.941 121.223 0.040 0.000 2.187 296 L HA -0.100 4.240 4.340 -0.000 0.000 0.213 296 L C 1.183 178.073 176.870 0.033 0.000 1.100 296 L CA 1.438 56.300 54.840 0.035 0.000 0.765 296 L CB -0.456 41.620 42.059 0.027 0.000 0.904 296 L HN 0.589 nan 8.230 nan 0.000 0.437 297 E N -0.140 120.078 120.200 0.030 0.000 2.502 297 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 297 E C 1.368 177.990 176.600 0.036 0.000 1.062 297 E CA 0.636 57.054 56.400 0.030 0.000 0.867 297 E CB 0.154 29.868 29.700 0.024 0.000 0.888 297 E HN 0.410 nan 8.360 nan 0.000 0.510 298 G N 0.922 109.741 108.800 0.033 0.000 2.132 298 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.234 298 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.234 298 G C 0.104 175.009 174.900 0.009 0.000 0.989 298 G CA -0.058 45.058 45.100 0.027 0.000 0.676 298 G HN 0.177 nan 8.290 nan 0.000 0.522 299 R N -0.320 120.185 120.500 0.009 0.000 2.540 299 R HA 0.614 4.954 4.340 -0.000 0.000 0.287 299 R C 0.736 177.030 176.300 -0.010 0.000 0.980 299 R CA -1.043 55.056 56.100 -0.002 0.000 0.966 299 R CB 0.634 30.937 30.300 0.004 0.000 1.106 299 R HN 0.156 nan 8.270 nan 0.000 0.480 300 M N 1.913 121.498 119.600 -0.024 0.000 2.245 300 M HA 0.133 4.613 4.480 -0.000 0.000 0.344 300 M C 0.090 176.379 176.300 -0.019 0.000 1.170 300 M CA 0.849 56.134 55.300 -0.024 0.000 1.135 300 M CB 0.126 32.700 32.600 -0.044 0.000 1.574 300 M HN 0.608 nan 8.290 nan 0.000 0.452 301 E N 0.579 120.777 120.200 -0.004 0.000 2.363 301 E HA 0.631 4.981 4.350 -0.000 0.000 0.281 301 E C -1.055 175.548 176.600 0.004 0.000 0.953 301 E CA -0.391 56.006 56.400 -0.005 0.000 0.778 301 E CB 2.194 31.900 29.700 0.009 0.000 1.220 301 E HN 0.921 nan 8.360 nan 0.000 0.431 302 G N 2.678 111.470 108.800 -0.013 0.000 2.453 302 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.665 302 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.665 302 G C 0.139 175.021 174.900 -0.030 0.000 1.411 302 G CA -0.114 44.983 45.100 -0.005 0.000 0.889 302 G HN 0.655 nan 8.290 nan 0.000 0.651 303 E N 0.014 120.204 120.200 -0.017 0.000 2.160 303 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 303 E C 2.352 178.928 176.600 -0.040 0.000 0.991 303 E CA 1.408 57.792 56.400 -0.027 0.000 0.810 303 E CB -0.010 29.685 29.700 -0.008 0.000 0.742 303 E HN 0.536 nan 8.360 nan 0.000 0.466 304 R N -0.145 120.346 120.500 -0.014 0.000 2.235 304 R HA 0.037 4.377 4.340 -0.000 0.000 0.213 304 R C 0.272 176.512 176.300 -0.101 0.000 1.059 304 R CA 0.159 56.260 56.100 0.001 0.000 0.997 304 R CB 0.264 30.613 30.300 0.083 0.000 0.884 304 R HN 0.002 nan 8.270 nan 0.000 0.462 305 V N 3.216 123.023 119.914 -0.180 0.000 2.488 305 V HA 0.127 4.247 4.120 -0.000 0.000 0.277 305 V C -2.054 173.746 176.094 -0.491 0.000 1.046 305 V CA -1.931 60.093 62.300 -0.460 0.000 0.986 305 V CB 1.191 32.866 31.823 -0.247 0.000 0.989 305 V HN -0.026 nan 8.190 nan 0.000 0.475 306 P HA -0.009 nan 4.420 nan 0.000 0.265 306 P C 0.954 178.076 177.300 -0.297 0.000 1.187 306 P CA 0.249 63.076 63.100 -0.455 0.000 0.766 306 P CB 0.612 31.999 31.700 -0.521 0.000 0.820 307 E N 3.106 123.188 120.200 -0.196 0.000 2.086 307 E HA -0.303 4.047 4.350 -0.000 0.000 0.200 307 E C 1.698 178.219 176.600 -0.133 0.000 1.012 307 E CA 1.739 58.056 56.400 -0.139 0.000 0.812 307 E CB -0.381 29.259 29.700 -0.100 0.000 0.743 307 E HN 0.509 nan 8.360 nan 0.000 0.453 308 A N 0.242 122.978 122.820 -0.140 0.000 2.125 308 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 308 A C 1.973 179.478 177.584 -0.131 0.000 1.156 308 A CA 0.924 52.888 52.037 -0.121 0.000 0.671 308 A CB -0.277 18.653 19.000 -0.117 0.000 0.794 308 A HN 0.309 nan 8.150 nan 0.000 0.459 309 L N -1.355 119.762 121.223 -0.177 0.000 2.463 309 L HA 0.118 4.458 4.340 -0.000 0.000 0.219 309 L C 0.646 177.440 176.870 -0.126 0.000 1.088 309 L CA -0.279 54.463 54.840 -0.163 0.000 0.849 309 L CB -0.127 41.794 42.059 -0.230 0.000 1.012 309 L HN 0.217 nan 8.230 nan 0.000 0.468 310 R N 0.796 121.220 120.500 -0.127 0.000 2.538 310 R HA 0.196 4.536 4.340 -0.000 0.000 0.282 310 R C 1.185 177.449 176.300 -0.060 0.000 1.009 310 R CA 0.846 56.892 56.100 -0.089 0.000 1.063 310 R CB 0.075 30.325 30.300 -0.084 0.000 0.945 310 R HN 0.311 nan 8.270 nan 0.000 0.414 311 G N 2.099 110.873 108.800 -0.043 0.000 2.241 311 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 311 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 311 G C 0.243 175.130 174.900 -0.022 0.000 0.998 311 G CA -0.349 44.734 45.100 -0.028 0.000 0.621 311 G HN 0.428 nan 8.290 nan 0.000 0.519 312 L N 1.999 123.203 121.223 -0.031 0.000 2.439 312 L HA 0.441 4.781 4.340 -0.000 0.000 0.269 312 L C 0.918 177.783 176.870 -0.008 0.000 1.179 312 L CA -0.160 54.668 54.840 -0.020 0.000 0.828 312 L CB 0.429 42.469 42.059 -0.031 0.000 1.106 312 L HN 0.530 nan 8.230 nan 0.000 0.467 313 D N 1.041 121.451 120.400 0.017 0.000 2.362 313 D HA -0.002 4.638 4.640 -0.000 0.000 0.242 313 D C 1.087 177.392 176.300 0.008 0.000 1.132 313 D CA -0.563 53.460 54.000 0.039 0.000 0.907 313 D CB 0.771 41.627 40.800 0.094 0.000 1.195 313 D HN 0.333 nan 8.370 nan 0.000 0.429 314 R N 1.512 121.979 120.500 -0.054 0.000 2.119 314 R HA -0.194 4.146 4.340 -0.000 0.000 0.246 314 R C 1.671 177.796 176.300 -0.293 0.000 1.146 314 R CA 1.574 57.539 56.100 -0.224 0.000 0.962 314 R CB -0.715 29.354 30.300 -0.386 0.000 0.863 314 R HN 0.687 nan 8.270 nan 0.000 0.442 315 F N 0.717 120.666 119.950 -0.002 0.000 2.186 315 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 315 F C 2.618 178.419 175.800 0.001 0.000 1.090 315 F CA 1.524 59.527 58.000 0.005 0.000 1.307 315 F CB -0.454 38.551 39.000 0.008 0.000 1.019 315 F HN 0.210 nan 8.300 nan 0.000 0.489 316 E N 0.473 120.759 120.200 0.143 0.000 2.106 316 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 316 E C 2.339 178.946 176.600 0.010 0.000 0.984 316 E CA 0.900 57.341 56.400 0.069 0.000 0.806 316 E CB -0.153 29.577 29.700 0.050 0.000 0.750 316 E HN 0.303 nan 8.360 nan 0.000 0.458 317 A N 1.549 124.358 122.820 -0.019 0.000 1.933 317 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 317 A C 2.160 179.708 177.584 -0.060 0.000 1.175 317 A CA 1.563 53.570 52.037 -0.051 0.000 0.628 317 A CB -0.573 18.393 19.000 -0.056 0.000 0.814 317 A HN 0.246 nan 8.150 nan 0.000 0.444 318 R N -0.324 120.141 120.500 -0.058 0.000 2.083 318 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 318 R C 2.392 178.656 176.300 -0.060 0.000 1.137 318 R CA 1.771 57.838 56.100 -0.056 0.000 0.951 318 R CB -0.295 29.986 30.300 -0.031 0.000 0.851 318 R HN 0.534 nan 8.270 nan 0.000 0.434 319 R N 0.363 120.856 120.500 -0.011 0.000 2.080 319 R HA -0.113 4.227 4.340 -0.000 0.000 0.236 319 R C 2.432 178.694 176.300 -0.063 0.000 1.137 319 R CA 1.949 58.044 56.100 -0.009 0.000 0.943 319 R CB -0.225 30.094 30.300 0.030 0.000 0.846 319 R HN 0.258 nan 8.270 nan 0.000 0.431 320 K N 0.296 120.653 120.400 -0.072 0.000 2.097 320 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 320 K C 2.187 178.675 176.600 -0.187 0.000 1.050 320 K CA 1.173 57.398 56.287 -0.104 0.000 0.938 320 K CB -0.123 32.322 32.500 -0.092 0.000 0.718 320 K HN 0.151 nan 8.250 nan 0.000 0.442 321 A N 1.280 123.962 122.820 -0.230 0.000 1.908 321 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 321 A C 2.394 179.624 177.584 -0.590 0.000 1.181 321 A CA 1.419 53.187 52.037 -0.449 0.000 0.627 321 A CB -0.690 18.122 19.000 -0.313 0.000 0.818 321 A HN 0.064 nan 8.150 nan 0.000 0.445 322 V N 0.342 120.069 119.914 -0.311 0.000 2.332 322 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 322 V C 2.573 178.611 176.094 -0.094 0.000 1.055 322 V CA 2.212 64.389 62.300 -0.206 0.000 1.038 322 V CB -0.705 30.917 31.823 -0.336 0.000 0.651 322 V HN 0.521 nan 8.190 nan 0.000 0.450 323 E N 0.013 120.149 120.200 -0.108 0.000 2.106 323 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 323 E C 2.196 178.762 176.600 -0.057 0.000 0.984 323 E CA 0.969 57.338 56.400 -0.052 0.000 0.806 323 E CB -0.359 29.313 29.700 -0.047 0.000 0.750 323 E HN 0.522 nan 8.360 nan 0.000 0.458 324 L N -0.196 120.935 121.223 -0.153 0.000 2.056 324 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 324 L C 2.355 179.219 176.870 -0.009 0.000 1.078 324 L CA 0.869 55.625 54.840 -0.140 0.000 0.749 324 L CB -0.408 41.490 42.059 -0.268 0.000 0.901 324 L HN 0.040 nan 8.230 nan 0.000 0.433 325 F N -0.044 119.915 119.950 0.016 0.000 2.146 325 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 325 F C 2.776 178.612 175.800 0.060 0.000 1.096 325 F CA 1.066 59.096 58.000 0.050 0.000 1.275 325 F CB -0.818 38.175 39.000 -0.012 0.000 1.008 325 F HN -0.015 nan 8.300 nan 0.000 0.480 326 R N 0.807 121.431 120.500 0.208 0.000 2.070 326 R HA -0.183 4.157 4.340 -0.000 0.000 0.233 326 R C 1.982 178.331 176.300 0.081 0.000 1.137 326 R CA 2.004 58.174 56.100 0.117 0.000 0.945 326 R CB -0.322 30.024 30.300 0.077 0.000 0.845 326 R HN 0.308 nan 8.270 nan 0.000 0.430 327 E N -0.489 119.751 120.200 0.067 0.000 2.204 327 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 327 E C 1.478 178.112 176.600 0.055 0.000 0.989 327 E CA 1.000 57.427 56.400 0.045 0.000 0.824 327 E CB 0.046 29.761 29.700 0.025 0.000 0.756 327 E HN 0.432 nan 8.360 nan 0.000 0.477 328 A N 0.042 122.927 122.820 0.108 0.000 2.275 328 A HA 0.328 4.648 4.320 -0.000 0.000 0.212 328 A C 1.659 179.244 177.584 0.002 0.000 1.201 328 A CA 0.655 52.764 52.037 0.120 0.000 0.843 328 A CB -0.059 19.111 19.000 0.283 0.000 0.873 328 A HN 0.300 nan 8.150 nan 0.000 0.492 329 G N -1.489 107.297 108.800 -0.022 0.000 2.141 329 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 329 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 329 G C 0.578 175.311 174.900 -0.278 0.000 0.982 329 G CA 0.466 45.477 45.100 -0.149 0.000 0.662 329 G HN 0.626 nan 8.290 nan 0.000 0.527 330 H N -1.274 117.783 119.070 -0.021 0.000 2.563 330 H HA 0.229 4.785 4.556 -0.000 0.000 0.264 330 H C 1.076 176.343 175.328 -0.103 0.000 0.957 330 H CA 0.414 56.406 56.048 -0.094 0.000 1.173 330 H CB 0.617 30.305 29.762 -0.124 0.000 1.420 330 H HN 0.371 nan 8.280 nan 0.000 0.551 331 L N 2.072 123.334 121.223 0.064 0.000 2.295 331 L HA 0.086 4.426 4.340 -0.000 0.000 0.288 331 L C 0.877 177.754 176.870 0.012 0.000 1.079 331 L CA 0.146 55.021 54.840 0.060 0.000 0.830 331 L CB 0.582 42.712 42.059 0.118 0.000 1.200 331 L HN -0.192 nan 8.230 nan 0.000 0.438 332 V N 4.214 124.124 119.914 -0.006 0.000 2.407 332 V HA 0.028 4.148 4.120 -0.000 0.000 0.245 332 V C 0.701 176.793 176.094 -0.003 0.000 1.041 332 V CA 1.581 63.864 62.300 -0.029 0.000 1.040 332 V CB -0.849 30.950 31.823 -0.039 0.000 0.671 332 V HN 0.912 nan 8.190 nan 0.000 0.455 333 K N -0.265 120.150 120.400 0.024 0.000 2.607 333 K HA 0.576 4.896 4.320 -0.000 0.000 0.287 333 K C -1.786 174.840 176.600 0.044 0.000 0.996 333 K CA -0.848 55.451 56.287 0.019 0.000 0.876 333 K CB 1.635 34.125 32.500 -0.018 0.000 1.496 333 K HN 0.141 nan 8.250 nan 0.000 0.415 334 E N 1.001 121.206 120.200 0.007 0.000 2.256 334 E HA 0.325 4.675 4.350 -0.000 0.000 0.268 334 E C -1.426 175.091 176.600 -0.139 0.000 0.877 334 E CA -0.987 55.375 56.400 -0.063 0.000 0.757 334 E CB 2.529 32.251 29.700 0.037 0.000 1.183 334 E HN 0.531 nan 8.360 nan 0.000 0.418 335 E N 1.949 122.001 120.200 -0.247 0.000 2.266 335 E HA 0.285 4.635 4.350 -0.000 0.000 0.268 335 E C -1.124 175.296 176.600 -0.300 0.000 0.879 335 E CA -0.885 55.367 56.400 -0.245 0.000 0.762 335 E CB 1.964 31.498 29.700 -0.276 0.000 1.199 335 E HN 0.351 nan 8.360 nan 0.000 0.422 336 D N 1.131 121.396 120.400 -0.225 0.000 2.253 336 D HA 0.210 4.850 4.640 -0.000 0.000 0.249 336 D C -0.534 175.614 176.300 -0.253 0.000 1.049 336 D CA 0.012 53.911 54.000 -0.168 0.000 0.929 336 D CB 0.982 41.740 40.800 -0.070 0.000 1.176 336 D HN 0.301 nan 8.370 nan 0.000 0.437 337 Y N 0.000 120.269 120.300 -0.052 0.000 2.660 337 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 337 Y CA 0.000 58.081 58.100 -0.032 0.000 1.940 337 Y CB 0.000 38.447 38.460 -0.021 0.000 1.050 337 Y HN 0.000 nan 8.280 nan 0.000 0.758