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 1llm_1_D DATA FIRST_RESID 201 DATA SEQUENCE MKPFQCRICM RNFSRSDHLT THIRTHTGEK PFACDICGRK FARSDERKRH DATA SEQUENCE RDIQHILPIL EDKVEELLSK NYHLENEVAR LKKLV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.337 176.300 0.062 0.000 1.140 201 M CA 0.000 55.322 55.300 0.036 0.000 0.988 201 M CB 0.000 32.621 32.600 0.035 0.000 1.302 202 K N 2.842 123.268 120.400 0.044 0.000 2.682 202 K HA 0.446 4.766 4.320 -0.000 0.000 0.189 202 K C -2.194 174.438 176.600 0.054 0.000 1.062 202 K CA -1.369 54.965 56.287 0.079 0.000 0.997 202 K CB 1.351 33.862 32.500 0.018 0.000 1.405 202 K HN 0.118 nan 8.250 nan 0.000 0.588 203 P HA -0.025 nan 4.420 nan 0.000 0.249 203 P C -0.375 176.734 177.300 -0.319 0.000 1.229 203 P CA 0.207 63.191 63.100 -0.192 0.000 0.788 203 P CB 0.176 31.686 31.700 -0.317 0.000 1.072 204 F N 0.477 120.494 119.950 0.111 0.000 2.422 204 F HA 0.504 5.031 4.527 -0.000 0.000 0.333 204 F C 0.908 176.833 175.800 0.209 0.000 1.095 204 F CA -0.544 57.545 58.000 0.150 0.000 1.038 204 F CB 1.547 40.649 39.000 0.170 0.000 1.156 204 F HN -0.238 nan 8.300 nan 0.000 0.483 205 Q N 2.345 122.345 119.800 0.334 0.000 2.337 205 Q HA 0.394 4.733 4.340 -0.000 0.000 0.270 205 Q C -1.368 174.813 176.000 0.301 0.000 1.043 205 Q CA -0.813 55.160 55.803 0.284 0.000 0.794 205 Q CB 2.080 30.907 28.738 0.147 0.000 1.281 205 Q HN 0.897 nan 8.270 nan 0.000 0.446 206 C N 4.625 124.152 119.300 0.379 0.000 2.566 206 C HA 0.349 4.809 4.460 -0.000 0.000 0.393 206 C C 1.211 176.337 174.990 0.227 0.000 1.309 206 C CA -0.385 58.847 59.018 0.356 0.000 1.801 206 C CB -0.240 27.841 27.740 0.569 0.000 2.493 206 C HN 0.910 nan 8.230 nan 0.000 0.575 207 R N 4.148 124.742 120.500 0.158 0.000 2.313 207 R HA 0.111 4.450 4.340 -0.000 0.000 0.199 207 R C 1.298 177.624 176.300 0.044 0.000 0.958 207 R CA 0.705 56.860 56.100 0.091 0.000 1.047 207 R CB -0.168 30.174 30.300 0.070 0.000 0.955 207 R HN 0.806 nan 8.270 nan 0.000 0.481 208 I N -0.520 120.065 120.570 0.025 0.000 2.512 208 I HA -0.170 3.999 4.170 -0.000 0.000 0.247 208 I C 1.987 178.041 176.117 -0.103 0.000 1.094 208 I CA 0.927 62.149 61.300 -0.130 0.000 1.427 208 I CB 0.007 37.748 38.000 -0.431 0.000 1.149 208 I HN 0.136 nan 8.210 nan 0.000 0.438 209 C N -0.631 118.684 119.300 0.025 0.000 3.038 209 C HA 0.361 4.820 4.460 -0.000 0.000 0.279 209 C C 1.365 176.426 174.990 0.119 0.000 1.276 209 C CA -0.547 58.535 59.018 0.106 0.000 1.697 209 C CB 0.692 28.596 27.740 0.273 0.000 2.032 209 C HN 0.594 nan 8.230 nan 0.000 0.636 210 M N -0.608 119.067 119.600 0.125 0.000 2.939 210 M HA -0.161 4.319 4.480 -0.000 0.000 0.194 210 M C 0.349 176.688 176.300 0.065 0.000 0.617 210 M CA 1.148 56.502 55.300 0.090 0.000 0.734 210 M CB -2.458 30.170 32.600 0.048 0.000 2.637 210 M HN 0.811 nan 8.290 nan 0.000 0.316 211 R N 1.887 122.435 120.500 0.079 0.000 2.590 211 R HA 0.295 4.635 4.340 -0.000 0.000 0.274 211 R C 0.003 176.187 176.300 -0.193 0.000 1.061 211 R CA 0.292 56.319 56.100 -0.121 0.000 1.081 211 R CB 0.563 30.730 30.300 -0.222 0.000 0.984 211 R HN 0.438 nan 8.270 nan 0.000 0.448 212 N N 2.157 120.645 118.700 -0.353 0.000 2.456 212 N HA 0.360 5.100 4.740 -0.000 0.000 0.296 212 N C -1.464 173.709 175.510 -0.562 0.000 1.102 212 N CA -0.411 52.508 53.050 -0.218 0.000 0.924 212 N CB 1.109 39.538 38.487 -0.096 0.000 1.186 212 N HN 0.272 nan 8.380 nan 0.000 0.492 213 F N -0.640 119.372 119.950 0.104 0.000 2.588 213 F HA 0.274 4.800 4.527 -0.000 0.000 0.314 213 F C 1.386 177.326 175.800 0.232 0.000 1.069 213 F CA -0.856 57.219 58.000 0.125 0.000 0.931 213 F CB 1.826 40.889 39.000 0.105 0.000 1.260 213 F HN 0.504 nan 8.300 nan 0.000 0.465 214 S N 0.673 116.592 115.700 0.365 0.000 2.428 214 S HA 0.165 4.635 4.470 -0.000 0.000 0.230 214 S C 0.602 175.426 174.600 0.374 0.000 1.014 214 S CA 0.451 58.840 58.200 0.314 0.000 0.957 214 S CB -0.038 63.287 63.200 0.208 0.000 0.784 214 S HN 0.626 nan 8.310 nan 0.000 0.499 215 R N 0.483 121.095 120.500 0.187 0.000 2.744 215 R HA 0.463 4.803 4.340 -0.000 0.000 0.279 215 R C 1.007 176.772 176.300 -0.891 0.000 0.977 215 R CA 0.199 56.124 56.100 -0.291 0.000 0.906 215 R CB 1.696 31.804 30.300 -0.320 0.000 1.197 215 R HN 0.289 nan 8.270 nan 0.000 0.463 216 S N 0.334 115.141 115.700 -1.488 0.000 2.383 216 S HA -0.189 4.280 4.470 -0.000 0.000 0.227 216 S C 1.340 175.627 174.600 -0.522 0.000 1.026 216 S CA 1.579 59.054 58.200 -1.208 0.000 0.981 216 S CB -0.214 62.496 63.200 -0.817 0.000 0.818 216 S HN 0.797 nan 8.310 nan 0.000 0.472 217 D N 1.256 121.402 120.400 -0.424 0.000 2.144 217 D HA -0.186 4.454 4.640 -0.000 0.000 0.200 217 D C 1.606 177.820 176.300 -0.143 0.000 0.978 217 D CA 1.310 55.156 54.000 -0.257 0.000 0.833 217 D CB -0.894 39.758 40.800 -0.246 0.000 0.961 217 D HN 0.442 nan 8.370 nan 0.000 0.470 218 H N 0.040 118.980 119.070 -0.217 0.000 2.428 218 H HA 0.049 4.605 4.556 -0.001 0.000 0.296 218 H C 2.122 177.196 175.328 -0.422 0.000 1.062 218 H CA 0.639 56.564 56.048 -0.204 0.000 1.350 218 H CB -0.428 29.286 29.762 -0.080 0.000 1.403 218 H HN 0.180 nan 8.280 nan 0.000 0.533 219 L N 0.541 121.515 121.223 -0.416 0.000 2.017 219 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 219 L C 2.094 178.795 176.870 -0.281 0.000 1.073 219 L CA 1.803 56.269 54.840 -0.623 0.000 0.745 219 L CB -0.947 40.922 42.059 -0.317 0.000 0.894 219 L HN 0.096 nan 8.230 nan 0.000 0.432 220 T N -0.724 113.724 114.554 -0.175 0.000 2.652 220 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 220 T C 1.763 176.426 174.700 -0.061 0.000 1.039 220 T CA 2.284 64.332 62.100 -0.086 0.000 1.153 220 T CB -0.761 68.068 68.868 -0.066 0.000 0.863 220 T HN 0.709 nan 8.240 nan 0.000 0.428 221 T N 0.040 114.566 114.554 -0.047 0.000 2.904 221 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 221 T C 1.804 176.465 174.700 -0.065 0.000 1.059 221 T CA 1.639 63.728 62.100 -0.019 0.000 1.137 221 T CB -0.647 68.234 68.868 0.021 0.000 0.879 221 T HN 0.588 nan 8.240 nan 0.000 0.467 222 H N 1.667 120.614 119.070 -0.205 0.000 2.352 222 H HA 0.062 4.618 4.556 -0.000 0.000 0.299 222 H C 1.934 177.147 175.328 -0.192 0.000 1.097 222 H CA 1.707 57.615 56.048 -0.233 0.000 1.311 222 H CB -0.744 28.732 29.762 -0.476 0.000 1.377 222 H HN 0.403 nan 8.280 nan 0.000 0.504 223 I N 0.421 120.830 120.570 -0.269 0.000 2.335 223 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 223 I C 2.375 178.390 176.117 -0.170 0.000 1.129 223 I CA 1.335 62.537 61.300 -0.164 0.000 1.402 223 I CB -0.302 37.706 38.000 0.012 0.000 1.069 223 I HN 0.321 nan 8.210 nan 0.000 0.424 224 R N 0.267 120.680 120.500 -0.145 0.000 2.193 224 R HA -0.146 4.194 4.340 -0.000 0.000 0.229 224 R C 2.329 178.548 176.300 -0.136 0.000 1.110 224 R CA 1.836 57.881 56.100 -0.091 0.000 0.988 224 R CB -0.718 29.562 30.300 -0.034 0.000 0.871 224 R HN 0.545 nan 8.270 nan 0.000 0.458 225 T N -1.805 112.582 114.554 -0.277 0.000 2.915 225 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 225 T C 1.585 176.127 174.700 -0.264 0.000 1.071 225 T CA 0.985 62.912 62.100 -0.288 0.000 1.132 225 T CB -0.165 68.467 68.868 -0.394 0.000 0.878 225 T HN 0.282 nan 8.240 nan 0.000 0.479 226 H N 1.537 120.517 119.070 -0.150 0.000 2.415 226 H HA 0.115 4.671 4.556 -0.001 0.000 0.297 226 H C 2.810 178.105 175.328 -0.056 0.000 1.048 226 H CA 1.901 57.896 56.048 -0.088 0.000 1.365 226 H CB -0.500 29.214 29.762 -0.080 0.000 1.421 226 H HN 0.668 nan 8.280 nan 0.000 0.533 227 T N -2.936 111.654 114.554 0.061 0.000 3.067 227 T HA 0.197 4.546 4.350 -0.000 0.000 0.257 227 T C 1.797 176.498 174.700 0.001 0.000 1.105 227 T CA 0.867 62.984 62.100 0.028 0.000 1.104 227 T CB 0.036 68.914 68.868 0.016 0.000 0.925 227 T HN 0.481 nan 8.240 nan 0.000 0.498 228 G N 1.347 110.138 108.800 -0.015 0.000 2.179 228 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 228 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 228 G C -0.156 174.730 174.900 -0.024 0.000 0.977 228 G CA 0.254 45.340 45.100 -0.022 0.000 0.641 228 G HN 0.838 nan 8.290 nan 0.000 0.533 229 E N 0.844 121.032 120.200 -0.020 0.000 2.417 229 E HA 0.338 4.688 4.350 -0.000 0.000 0.261 229 E C 0.046 176.644 176.600 -0.004 0.000 1.000 229 E CA 0.190 56.578 56.400 -0.020 0.000 0.919 229 E CB 0.130 29.819 29.700 -0.018 0.000 0.955 229 E HN 0.341 nan 8.360 nan 0.000 0.455 230 K N 5.899 126.291 120.400 -0.015 0.000 2.687 230 K HA 0.210 4.530 4.320 -0.000 0.000 0.197 230 K C -2.191 174.394 176.600 -0.025 0.000 1.049 230 K CA -1.603 54.697 56.287 0.020 0.000 1.030 230 K CB 1.613 34.101 32.500 -0.019 0.000 1.261 230 K HN 0.335 nan 8.250 nan 0.000 0.565 231 P HA -0.090 nan 4.420 nan 0.000 0.223 231 P C -0.386 176.590 177.300 -0.542 0.000 1.151 231 P CA 0.767 63.627 63.100 -0.401 0.000 0.787 231 P CB 0.173 31.464 31.700 -0.683 0.000 0.788 232 F N 0.264 120.266 119.950 0.086 0.000 2.361 232 F HA 0.532 5.059 4.527 -0.000 0.000 0.364 232 F C 0.755 176.673 175.800 0.196 0.000 1.120 232 F CA -1.269 56.809 58.000 0.130 0.000 1.102 232 F CB 0.513 39.598 39.000 0.141 0.000 1.183 232 F HN -0.189 nan 8.300 nan 0.000 0.476 233 A N 2.471 125.438 122.820 0.244 0.000 2.305 233 A HA 0.480 4.799 4.320 -0.000 0.000 0.322 233 A C -0.496 177.244 177.584 0.261 0.000 1.187 233 A CA -0.743 51.421 52.037 0.211 0.000 0.825 233 A CB 0.689 19.741 19.000 0.088 0.000 1.164 233 A HN 0.935 nan 8.150 nan 0.000 0.498 234 C N 3.688 123.182 119.300 0.324 0.000 2.627 234 C HA 0.239 4.699 4.460 -0.000 0.000 0.404 234 C C 1.468 176.573 174.990 0.193 0.000 1.340 234 C CA 0.168 59.383 59.018 0.327 0.000 1.758 234 C CB -0.932 27.116 27.740 0.512 0.000 2.501 234 C HN 0.910 nan 8.230 nan 0.000 0.588 235 D N 4.118 124.600 120.400 0.137 0.000 2.350 235 D HA -0.136 4.504 4.640 -0.000 0.000 0.216 235 D C 1.454 177.764 176.300 0.016 0.000 0.968 235 D CA 1.118 55.158 54.000 0.068 0.000 0.894 235 D CB -0.146 40.686 40.800 0.053 0.000 0.909 235 D HN 0.758 nan 8.370 nan 0.000 0.520 236 I N 0.267 120.826 120.570 -0.018 0.000 2.512 236 I HA -0.079 4.091 4.170 -0.000 0.000 0.247 236 I C 2.264 178.302 176.117 -0.132 0.000 1.094 236 I CA 0.947 62.139 61.300 -0.181 0.000 1.427 236 I CB 0.117 37.793 38.000 -0.541 0.000 1.149 236 I HN 0.220 nan 8.210 nan 0.000 0.438 237 C N -0.721 118.578 119.300 -0.001 0.000 3.228 237 C HA 0.613 5.072 4.460 -0.000 0.000 0.290 237 C C 1.777 176.823 174.990 0.093 0.000 1.301 237 C CA -0.077 58.991 59.018 0.084 0.000 1.703 237 C CB -0.145 27.741 27.740 0.243 0.000 2.141 237 C HN 0.704 nan 8.230 nan 0.000 0.656 238 G N 1.374 110.235 108.800 0.101 0.000 2.179 238 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 238 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 238 G C 0.314 175.233 174.900 0.032 0.000 0.977 238 G CA 0.410 45.547 45.100 0.062 0.000 0.641 238 G HN 0.939 nan 8.290 nan 0.000 0.533 239 R N 0.965 121.482 120.500 0.029 0.000 2.585 239 R HA 0.330 4.670 4.340 -0.000 0.000 0.275 239 R C 0.193 176.335 176.300 -0.264 0.000 1.018 239 R CA 0.237 56.234 56.100 -0.170 0.000 1.072 239 R CB 0.317 30.444 30.300 -0.288 0.000 0.953 239 R HN 0.095 nan 8.270 nan 0.000 0.419 240 K N 3.921 124.069 120.400 -0.419 0.000 2.110 240 K HA 0.334 4.653 4.320 -0.000 0.000 0.263 240 K C -0.836 175.361 176.600 -0.671 0.000 0.975 240 K CA -0.273 55.826 56.287 -0.314 0.000 0.895 240 K CB 1.156 33.556 32.500 -0.168 0.000 1.060 240 K HN 0.361 nan 8.250 nan 0.000 0.448 241 F N -0.970 119.020 119.950 0.067 0.000 2.599 241 F HA 0.314 4.841 4.527 -0.001 0.000 0.311 241 F C 1.012 176.917 175.800 0.175 0.000 1.076 241 F CA -0.922 57.128 58.000 0.084 0.000 0.937 241 F CB 1.678 40.721 39.000 0.071 0.000 1.282 241 F HN 0.590 nan 8.300 nan 0.000 0.460 242 A N 1.721 124.719 122.820 0.297 0.000 2.014 242 A HA 0.152 4.472 4.320 -0.000 0.000 0.218 242 A C 0.778 178.572 177.584 0.350 0.000 1.163 242 A CA 0.948 53.132 52.037 0.245 0.000 0.652 242 A CB -0.135 18.933 19.000 0.114 0.000 0.808 242 A HN 0.672 nan 8.150 nan 0.000 0.449 243 R N -1.335 119.295 120.500 0.216 0.000 2.795 243 R HA 0.371 4.711 4.340 -0.000 0.000 0.275 243 R C 1.003 176.909 176.300 -0.657 0.000 0.981 243 R CA 0.257 56.265 56.100 -0.154 0.000 0.917 243 R CB 1.393 31.625 30.300 -0.114 0.000 1.202 243 R HN 0.276 nan 8.270 nan 0.000 0.469 244 S N 0.208 115.096 115.700 -1.353 0.000 2.383 244 S HA -0.192 4.278 4.470 -0.000 0.000 0.227 244 S C 1.375 175.671 174.600 -0.508 0.000 1.026 244 S CA 1.616 59.119 58.200 -1.161 0.000 0.981 244 S CB -0.285 62.334 63.200 -0.968 0.000 0.818 244 S HN 0.810 nan 8.310 nan 0.000 0.472 245 D N 1.685 121.863 120.400 -0.369 0.000 2.178 245 D HA -0.183 4.456 4.640 -0.000 0.000 0.202 245 D C 1.615 177.769 176.300 -0.244 0.000 0.974 245 D CA 1.195 55.053 54.000 -0.237 0.000 0.841 245 D CB -0.510 40.194 40.800 -0.159 0.000 0.953 245 D HN 0.623 nan 8.370 nan 0.000 0.478 246 E N 0.472 120.515 120.200 -0.261 0.000 2.072 246 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 246 E C 2.382 178.550 176.600 -0.719 0.000 0.985 246 E CA 0.588 56.813 56.400 -0.291 0.000 0.801 246 E CB -0.064 29.597 29.700 -0.065 0.000 0.750 246 E HN 0.224 nan 8.360 nan 0.000 0.452 247 R N 1.584 121.600 120.500 -0.807 0.000 2.081 247 R HA -0.166 4.173 4.340 -0.000 0.000 0.235 247 R C 2.282 178.316 176.300 -0.445 0.000 1.131 247 R CA 1.598 57.117 56.100 -0.968 0.000 0.960 247 R CB -0.016 30.103 30.300 -0.302 0.000 0.856 247 R HN -0.044 nan 8.270 nan 0.000 0.436 248 K N 0.378 120.601 120.400 -0.294 0.000 2.026 248 K HA -0.173 4.146 4.320 -0.000 0.000 0.208 248 K C 2.171 178.675 176.600 -0.160 0.000 1.048 248 K CA 1.579 57.762 56.287 -0.173 0.000 0.929 248 K CB -0.035 32.377 32.500 -0.146 0.000 0.713 248 K HN 0.175 nan 8.250 nan 0.000 0.439 249 R N -0.736 119.657 120.500 -0.178 0.000 2.105 249 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 249 R C 2.448 178.671 176.300 -0.128 0.000 1.135 249 R CA 1.894 57.916 56.100 -0.131 0.000 0.967 249 R CB -0.510 29.726 30.300 -0.108 0.000 0.861 249 R HN 0.475 nan 8.270 nan 0.000 0.442 250 H N 0.642 119.554 119.070 -0.265 0.000 2.276 250 H HA -0.076 4.480 4.556 -0.001 0.000 0.301 250 H C 2.239 177.449 175.328 -0.197 0.000 1.073 250 H CA 1.983 57.904 56.048 -0.212 0.000 1.311 250 H CB -0.017 29.580 29.762 -0.275 0.000 1.379 250 H HN -0.028 nan 8.280 nan 0.000 0.494 251 R N 0.117 120.460 120.500 -0.262 0.000 2.073 251 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 251 R C 1.675 177.877 176.300 -0.163 0.000 1.134 251 R CA 1.968 57.970 56.100 -0.164 0.000 0.952 251 R CB -0.192 30.167 30.300 0.098 0.000 0.850 251 R HN 0.423 nan 8.270 nan 0.000 0.433 252 D N 0.272 120.597 120.400 -0.126 0.000 2.092 252 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 252 D C 1.882 178.112 176.300 -0.117 0.000 0.994 252 D CA 1.628 55.573 54.000 -0.092 0.000 0.828 252 D CB -0.088 40.663 40.800 -0.081 0.000 0.963 252 D HN 0.347 nan 8.370 nan 0.000 0.450 253 I N 0.342 120.814 120.570 -0.163 0.000 2.400 253 I HA -0.151 4.018 4.170 -0.000 0.000 0.248 253 I C 2.185 178.177 176.117 -0.208 0.000 1.109 253 I CA 0.518 61.727 61.300 -0.151 0.000 1.425 253 I CB -0.041 37.886 38.000 -0.121 0.000 1.094 253 I HN -0.125 nan 8.210 nan 0.000 0.425 254 Q N -0.005 119.563 119.800 -0.387 0.000 2.187 254 Q HA -0.090 4.250 4.340 -0.000 0.000 0.199 254 Q C 1.751 177.468 176.000 -0.472 0.000 0.957 254 Q CA 1.396 56.895 55.803 -0.507 0.000 0.857 254 Q CB -0.101 28.140 28.738 -0.827 0.000 0.929 254 Q HN 0.625 nan 8.270 nan 0.000 0.453 255 H N -1.243 117.736 119.070 -0.153 0.000 2.408 255 H HA 0.173 4.729 4.556 0.000 0.000 0.271 255 H C 2.031 177.324 175.328 -0.058 0.000 0.957 255 H CA -0.098 55.899 56.048 -0.085 0.000 1.170 255 H CB 0.264 29.985 29.762 -0.068 0.000 1.458 255 H HN 0.022 nan 8.280 nan 0.000 0.491 256 I N 1.596 122.202 120.570 0.059 0.000 2.179 256 I HA -0.185 3.984 4.170 -0.000 0.000 0.242 256 I C 2.616 178.735 176.117 0.003 0.000 1.088 256 I CA 0.945 62.261 61.300 0.026 0.000 1.357 256 I CB -1.196 36.808 38.000 0.008 0.000 1.051 256 I HN 0.110 nan 8.210 nan 0.000 0.409 257 L N 0.472 121.683 121.223 -0.020 0.000 2.012 257 L HA -0.179 4.160 4.340 -0.000 0.000 0.210 257 L C -0.066 176.798 176.870 -0.010 0.000 1.073 257 L CA 1.835 56.663 54.840 -0.020 0.000 0.748 257 L CB -1.997 40.042 42.059 -0.033 0.000 0.891 257 L HN 0.178 nan 8.230 nan 0.000 0.431 258 P HA -0.164 nan 4.420 nan 0.000 0.216 258 P C 1.803 179.108 177.300 0.009 0.000 1.150 258 P CA 1.457 64.558 63.100 0.002 0.000 0.837 258 P CB 0.058 31.764 31.700 0.010 0.000 0.786 259 I N -1.375 119.206 120.570 0.018 0.000 2.179 259 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 259 I C 2.277 178.400 176.117 0.009 0.000 1.088 259 I CA 1.381 62.691 61.300 0.016 0.000 1.357 259 I CB -0.623 37.391 38.000 0.023 0.000 1.051 259 I HN -0.109 nan 8.210 nan 0.000 0.409 260 L N 0.155 121.381 121.223 0.006 0.000 2.046 260 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 260 L C 2.505 179.375 176.870 0.001 0.000 1.077 260 L CA 1.473 56.314 54.840 0.002 0.000 0.747 260 L CB -0.646 41.413 42.059 -0.001 0.000 0.896 260 L HN 0.263 nan 8.230 nan 0.000 0.432 261 E N 0.082 120.281 120.200 -0.001 0.000 2.058 261 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 261 E C 1.781 178.380 176.600 -0.002 0.000 0.997 261 E CA 1.491 57.889 56.400 -0.003 0.000 0.801 261 E CB -0.076 29.621 29.700 -0.006 0.000 0.746 261 E HN 0.453 nan 8.360 nan 0.000 0.450 262 D N 0.343 120.743 120.400 0.001 0.000 2.117 262 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 262 D C 1.851 178.153 176.300 0.005 0.000 0.987 262 D CA 1.041 55.043 54.000 0.003 0.000 0.829 262 D CB -0.092 40.711 40.800 0.006 0.000 0.961 262 D HN -0.066 nan 8.370 nan 0.000 0.460 263 K N 0.695 121.098 120.400 0.006 0.000 2.025 263 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 263 K C 1.925 178.530 176.600 0.008 0.000 1.049 263 K CA 0.690 56.981 56.287 0.008 0.000 0.933 263 K CB -0.543 31.962 32.500 0.008 0.000 0.714 263 K HN -0.046 nan 8.250 nan 0.000 0.438 264 V N 1.225 121.142 119.914 0.005 0.000 2.343 264 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 264 V C 2.393 178.489 176.094 0.004 0.000 1.051 264 V CA 2.208 64.511 62.300 0.005 0.000 1.036 264 V CB -0.480 31.344 31.823 0.001 0.000 0.654 264 V HN 0.508 nan 8.190 nan 0.000 0.451 265 E N 0.036 120.235 120.200 -0.001 0.000 2.058 265 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 265 E C 2.300 178.900 176.600 -0.000 0.000 0.997 265 E CA 1.774 58.170 56.400 -0.008 0.000 0.801 265 E CB -0.132 29.561 29.700 -0.011 0.000 0.746 265 E HN 0.718 nan 8.360 nan 0.000 0.450 266 E N 0.349 120.555 120.200 0.009 0.000 2.038 266 E HA -0.214 4.135 4.350 -0.000 0.000 0.195 266 E C 2.352 178.971 176.600 0.033 0.000 1.000 266 E CA 1.167 57.579 56.400 0.021 0.000 0.803 266 E CB -0.127 29.585 29.700 0.020 0.000 0.750 266 E HN 0.324 nan 8.360 nan 0.000 0.448 267 L N 0.661 121.901 121.223 0.028 0.000 2.083 267 L HA -0.182 4.157 4.340 -0.000 0.000 0.209 267 L C 2.647 179.542 176.870 0.042 0.000 1.083 267 L CA 0.653 55.514 54.840 0.035 0.000 0.752 267 L CB -0.265 41.810 42.059 0.026 0.000 0.899 267 L HN 0.258 nan 8.230 nan 0.000 0.433 268 L N -1.261 119.980 121.223 0.030 0.000 2.141 268 L HA -0.206 4.133 4.340 -0.000 0.000 0.209 268 L C 2.800 179.696 176.870 0.044 0.000 1.094 268 L CA 1.087 55.947 54.840 0.034 0.000 0.763 268 L CB -0.346 41.718 42.059 0.007 0.000 0.908 268 L HN 0.237 nan 8.230 nan 0.000 0.437 269 S N -0.096 115.619 115.700 0.025 0.000 2.355 269 S HA -0.177 4.293 4.470 -0.000 0.000 0.222 269 S C 1.983 176.653 174.600 0.116 0.000 1.031 269 S CA 1.271 59.481 58.200 0.016 0.000 0.993 269 S CB 0.049 63.262 63.200 0.021 0.000 0.859 269 S HN 0.307 nan 8.310 nan 0.000 0.453 270 K N 1.348 121.834 120.400 0.144 0.000 2.057 270 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 270 K C 2.285 178.977 176.600 0.153 0.000 1.049 270 K CA 1.364 57.758 56.287 0.178 0.000 0.931 270 K CB -0.309 32.255 32.500 0.106 0.000 0.714 270 K HN 0.436 nan 8.250 nan 0.000 0.440 271 N N 0.381 119.148 118.700 0.111 0.000 2.043 271 N HA -0.227 4.513 4.740 -0.000 0.000 0.193 271 N C 1.880 177.453 175.510 0.104 0.000 1.037 271 N CA 1.419 54.523 53.050 0.090 0.000 0.851 271 N CB -0.179 38.354 38.487 0.076 0.000 1.027 271 N HN 0.191 nan 8.380 nan 0.000 0.422 272 Y N 0.885 121.167 120.300 -0.030 0.000 2.241 272 Y HA -0.220 4.330 4.550 -0.001 0.000 0.286 272 Y C 2.089 177.950 175.900 -0.065 0.000 1.166 272 Y CA 1.994 60.049 58.100 -0.075 0.000 1.203 272 Y CB -0.344 38.033 38.460 -0.139 0.000 0.977 272 Y HN 0.346 nan 8.280 nan 0.000 0.529 273 H N -1.425 117.731 119.070 0.144 0.000 2.502 273 H HA -0.002 4.554 4.556 -0.000 0.000 0.283 273 H C 1.916 177.246 175.328 0.004 0.000 1.015 273 H CA 1.094 57.184 56.048 0.070 0.000 1.298 273 H CB 0.141 29.947 29.762 0.074 0.000 1.411 273 H HN 0.314 nan 8.280 nan 0.000 0.556 274 L N -0.124 121.171 121.223 0.120 0.000 2.168 274 L HA -0.028 4.311 4.340 -0.000 0.000 0.203 274 L C 1.893 178.761 176.870 -0.003 0.000 1.078 274 L CA 0.732 55.603 54.840 0.052 0.000 0.780 274 L CB -0.009 42.078 42.059 0.047 0.000 0.939 274 L HN 0.250 nan 8.230 nan 0.000 0.451 275 E N 0.264 120.438 120.200 -0.043 0.000 2.401 275 E HA -0.170 4.180 4.350 -0.000 0.000 0.199 275 E C 1.200 177.727 176.600 -0.121 0.000 1.023 275 E CA 0.536 56.881 56.400 -0.091 0.000 0.859 275 E CB 0.027 29.649 29.700 -0.129 0.000 0.780 275 E HN 0.439 nan 8.360 nan 0.000 0.523 276 N N 0.364 118.998 118.700 -0.111 0.000 2.432 276 N HA -0.070 4.670 4.740 -0.000 0.000 0.174 276 N C 1.491 176.984 175.510 -0.028 0.000 1.037 276 N CA 0.521 53.517 53.050 -0.090 0.000 0.892 276 N CB 0.163 38.612 38.487 -0.064 0.000 1.049 276 N HN 0.054 nan 8.380 nan 0.000 0.442 277 E N 0.147 120.344 120.200 -0.004 0.000 2.285 277 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 277 E C 1.537 178.131 176.600 -0.010 0.000 0.997 277 E CA 0.300 56.700 56.400 0.001 0.000 0.845 277 E CB 0.205 29.910 29.700 0.009 0.000 0.782 277 E HN -0.008 nan 8.360 nan 0.000 0.491 278 V N 0.202 120.104 119.914 -0.019 0.000 2.302 278 V HA -0.105 4.015 4.120 -0.000 0.000 0.243 278 V C 2.233 178.311 176.094 -0.026 0.000 1.036 278 V CA 1.557 63.845 62.300 -0.021 0.000 1.020 278 V CB -0.626 31.183 31.823 -0.022 0.000 0.657 278 V HN 0.397 nan 8.190 nan 0.000 0.453 279 A N -0.066 122.731 122.820 -0.038 0.000 2.019 279 A HA -0.237 4.082 4.320 -0.000 0.000 0.219 279 A C 2.389 179.957 177.584 -0.027 0.000 1.164 279 A CA 1.992 54.007 52.037 -0.037 0.000 0.644 279 A CB -0.525 18.442 19.000 -0.054 0.000 0.805 279 A HN 0.471 nan 8.150 nan 0.000 0.449 280 R N -0.425 120.061 120.500 -0.024 0.000 2.055 280 R HA 0.055 4.395 4.340 -0.000 0.000 0.226 280 R C 1.962 178.256 176.300 -0.011 0.000 1.135 280 R CA 1.219 57.310 56.100 -0.015 0.000 0.959 280 R CB -0.392 29.902 30.300 -0.010 0.000 0.854 280 R HN 0.488 nan 8.270 nan 0.000 0.431 281 L N 1.086 122.303 121.223 -0.010 0.000 2.083 281 L HA -0.149 4.190 4.340 -0.000 0.000 0.209 281 L C 2.238 179.104 176.870 -0.008 0.000 1.083 281 L CA 1.502 56.338 54.840 -0.008 0.000 0.752 281 L CB -0.228 41.827 42.059 -0.007 0.000 0.899 281 L HN 0.181 nan 8.230 nan 0.000 0.433 282 K N 0.149 120.543 120.400 -0.010 0.000 2.442 282 K HA -0.174 4.145 4.320 -0.000 0.000 0.198 282 K C 1.979 178.573 176.600 -0.009 0.000 1.042 282 K CA 0.808 57.089 56.287 -0.010 0.000 0.958 282 K CB -0.015 32.478 32.500 -0.012 0.000 0.766 282 K HN 0.386 nan 8.250 nan 0.000 0.474 283 K N 1.380 121.774 120.400 -0.009 0.000 2.099 283 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 283 K C 1.943 178.540 176.600 -0.006 0.000 1.047 283 K CA 0.527 56.809 56.287 -0.008 0.000 0.963 283 K CB -0.186 32.309 32.500 -0.008 0.000 0.759 283 K HN 0.011 nan 8.250 nan 0.000 0.451 284 L N 2.105 123.325 121.223 -0.005 0.000 2.043 284 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 284 L C 1.580 178.447 176.870 -0.004 0.000 1.075 284 L CA 0.729 55.567 54.840 -0.004 0.000 0.752 284 L CB -0.513 41.544 42.059 -0.004 0.000 0.891 284 L HN 0.021 nan 8.230 nan 0.000 0.432 285 V N 0.000 119.911 119.914 -0.005 0.000 2.409 285 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 285 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 285 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556