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 2cb3_1_B DATA FIRST_RESID 175 DATA SEQUENCE SAIIPRSSWL AQKPMDEPLP LQLPVKYVVI LHTATESSEK RAINVRLIRD DATA SEQUENCE MQSFHIESRG WNDIAYNFLV GCDGNIYEGR GWKTVGAHTL GYNRISLGIS DATA SEQUENCE FIGCFMKELP TADALNMCRN LLARGVEDGH ISTDYRLICH CQCNSTESPG DATA SEQUENCE RRLYEEIQTW PHFYNIEEEE 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 175 S HA 0.000 nan 4.470 nan 0.000 0.327 175 S C 0.000 174.619 174.600 0.032 0.000 1.055 175 S CA 0.000 58.230 58.200 0.051 0.000 1.107 175 S CB 0.000 63.221 63.200 0.034 0.000 0.593 176 A N 1.656 124.488 122.820 0.020 0.000 2.168 176 A HA 0.454 4.774 4.320 0.000 0.000 0.215 176 A C 0.822 178.390 177.584 -0.027 0.000 1.152 176 A CA 0.290 52.322 52.037 -0.008 0.000 0.716 176 A CB -0.653 18.338 19.000 -0.016 0.000 0.794 176 A HN 0.672 nan 8.150 nan 0.000 0.465 177 I N 1.440 122.015 120.570 0.009 0.000 2.517 177 I HA 0.049 4.219 4.170 0.000 0.000 0.285 177 I C -0.269 175.858 176.117 0.017 0.000 1.106 177 I CA 0.097 61.403 61.300 0.011 0.000 1.402 177 I CB 0.674 38.729 38.000 0.092 0.000 1.399 177 I HN 0.162 nan 8.210 nan 0.000 0.535 178 I N 9.638 130.179 120.570 -0.048 0.000 2.436 178 I HA 0.130 4.300 4.170 0.000 0.000 0.289 178 I C -1.724 174.485 176.117 0.154 0.000 1.083 178 I CA -1.574 59.725 61.300 -0.001 0.000 1.372 178 I CB 0.259 38.157 38.000 -0.170 0.000 1.408 178 I HN 0.331 nan 8.210 nan 0.000 0.516 179 P HA 0.140 nan 4.420 nan 0.000 0.274 179 P C 0.154 177.462 177.300 0.013 0.000 1.237 179 P CA -0.325 62.828 63.100 0.088 0.000 0.793 179 P CB 0.861 32.579 31.700 0.031 0.000 0.977 180 R N 0.971 121.378 120.500 -0.154 0.000 2.103 180 R HA -0.155 4.185 4.340 0.000 0.000 0.242 180 R C 2.481 178.282 176.300 -0.832 0.000 1.142 180 R CA 2.452 58.099 56.100 -0.754 0.000 0.960 180 R CB -1.002 28.969 30.300 -0.549 0.000 0.858 180 R HN 0.650 nan 8.270 nan 0.000 0.439 181 S N 0.065 115.540 115.700 -0.376 0.000 2.400 181 S HA -0.119 4.351 4.470 0.000 0.000 0.232 181 S C 1.938 176.441 174.600 -0.162 0.000 1.025 181 S CA 1.592 59.643 58.200 -0.248 0.000 0.993 181 S CB -0.170 62.954 63.200 -0.128 0.000 0.808 181 S HN 0.143 nan 8.310 nan 0.000 0.478 182 S N 0.960 116.609 115.700 -0.084 0.000 2.453 182 S HA 0.042 4.512 4.470 0.000 0.000 0.231 182 S C 1.067 175.778 174.600 0.184 0.000 1.005 182 S CA 0.828 59.069 58.200 0.067 0.000 0.949 182 S CB -0.407 62.878 63.200 0.141 0.000 0.774 182 S HN 0.962 nan 8.310 nan 0.000 0.510 183 W N 0.674 122.024 121.300 0.083 0.000 2.926 183 W HA 0.502 5.162 4.660 0.000 0.000 0.419 183 W C -0.702 175.835 176.519 0.030 0.000 0.993 183 W CA -0.696 56.685 57.345 0.060 0.000 2.025 183 W CB -1.112 28.381 29.460 0.055 0.000 1.152 183 W HN -0.029 nan 8.180 nan 0.000 0.659 184 L N 0.983 122.183 121.223 -0.038 0.000 3.737 184 L HA -0.258 4.082 4.340 0.000 0.000 0.418 184 L C 1.051 177.826 176.870 -0.159 0.000 1.216 184 L CA 0.712 55.504 54.840 -0.080 0.000 0.915 184 L CB -2.141 39.935 42.059 0.029 0.000 1.834 184 L HN 0.234 nan 8.230 nan 0.000 0.943 185 A N 0.742 123.236 122.820 -0.543 0.000 2.466 185 A HA 0.375 4.695 4.320 0.000 0.000 0.238 185 A C 0.731 178.165 177.584 -0.250 0.000 1.074 185 A CA 0.365 52.050 52.037 -0.588 0.000 0.774 185 A CB 0.333 18.538 19.000 -1.323 0.000 1.015 185 A HN 0.572 nan 8.150 nan 0.000 0.498 186 Q N 1.072 120.810 119.800 -0.104 0.000 2.215 186 Q HA 0.506 4.846 4.340 0.000 0.000 0.256 186 Q C -0.636 175.332 176.000 -0.054 0.000 0.972 186 Q CA -1.096 54.674 55.803 -0.055 0.000 0.889 186 Q CB 0.989 29.727 28.738 0.000 0.000 1.281 186 Q HN 0.428 nan 8.270 nan 0.000 0.456 187 K N 1.842 122.216 120.400 -0.042 0.000 2.382 187 K HA 0.260 4.580 4.320 0.000 0.000 0.275 187 K C -2.230 174.369 176.600 -0.002 0.000 1.009 187 K CA -1.502 54.767 56.287 -0.030 0.000 0.970 187 K CB 0.261 32.746 32.500 -0.025 0.000 0.934 187 K HN 0.566 nan 8.250 nan 0.000 0.479 188 P HA -0.014 nan 4.420 nan 0.000 0.267 188 P C 1.113 178.426 177.300 0.022 0.000 1.201 188 P CA -0.010 63.106 63.100 0.027 0.000 0.775 188 P CB 0.458 32.173 31.700 0.024 0.000 0.854 189 M N -0.060 119.559 119.600 0.031 0.000 2.086 189 M HA -0.050 4.430 4.480 0.000 0.000 0.261 189 M C 0.402 176.712 176.300 0.017 0.000 1.067 189 M CA 1.947 57.261 55.300 0.023 0.000 1.116 189 M CB -0.915 31.703 32.600 0.030 0.000 1.348 189 M HN 0.357 nan 8.290 nan 0.000 0.407 190 D N -0.391 120.020 120.400 0.018 0.000 2.497 190 D HA 0.209 4.849 4.640 0.000 0.000 0.243 190 D C -0.229 176.076 176.300 0.009 0.000 1.039 190 D CA -0.548 53.459 54.000 0.012 0.000 1.052 190 D CB 1.055 41.862 40.800 0.012 0.000 1.344 190 D HN -0.086 nan 8.370 nan 0.000 0.553 191 E N 2.255 122.458 120.200 0.005 0.000 2.498 191 E HA 0.093 4.443 4.350 0.000 0.000 0.252 191 E C -1.840 174.762 176.600 0.002 0.000 1.025 191 E CA -0.902 55.501 56.400 0.004 0.000 0.938 191 E CB 0.159 29.861 29.700 0.003 0.000 0.947 191 E HN 0.183 nan 8.360 nan 0.000 0.478 192 P HA 0.039 nan 4.420 nan 0.000 0.270 192 P C -0.192 177.107 177.300 -0.001 0.000 1.223 192 P CA -0.208 62.892 63.100 0.000 0.000 0.785 192 P CB 0.829 32.531 31.700 0.002 0.000 0.923 193 L N 3.286 124.505 121.223 -0.006 0.000 2.275 193 L HA 0.371 4.711 4.340 0.000 0.000 0.288 193 L C -2.088 174.785 176.870 0.006 0.000 1.046 193 L CA -2.398 52.439 54.840 -0.005 0.000 0.805 193 L CB 1.777 43.825 42.059 -0.018 0.000 1.193 193 L HN 0.263 nan 8.230 nan 0.000 0.426 194 P HA 0.055 nan 4.420 nan 0.000 0.276 194 P C -0.946 176.375 177.300 0.035 0.000 1.230 194 P CA -0.459 62.658 63.100 0.028 0.000 0.776 194 P CB 1.450 33.167 31.700 0.029 0.000 0.888 195 L N 3.133 124.388 121.223 0.053 0.000 2.292 195 L HA 0.281 4.621 4.340 0.000 0.000 0.284 195 L C 0.483 177.400 176.870 0.079 0.000 1.065 195 L CA -0.413 54.468 54.840 0.069 0.000 0.806 195 L CB 0.808 42.923 42.059 0.094 0.000 1.175 195 L HN 0.379 nan 8.230 nan 0.000 0.431 196 Q N 3.685 123.529 119.800 0.073 0.000 2.281 196 Q HA 0.335 4.675 4.340 0.000 0.000 0.267 196 Q C -1.418 174.637 176.000 0.092 0.000 1.053 196 Q CA -0.438 55.407 55.803 0.071 0.000 0.905 196 Q CB 0.603 29.374 28.738 0.056 0.000 1.195 196 Q HN 0.574 nan 8.270 nan 0.000 0.398 197 L N 6.365 127.644 121.223 0.093 0.000 2.334 197 L HA 0.602 4.942 4.340 0.000 0.000 0.272 197 L C -1.895 175.015 176.870 0.067 0.000 1.020 197 L CA -2.085 52.818 54.840 0.104 0.000 0.812 197 L CB 0.869 43.013 42.059 0.142 0.000 1.264 197 L HN 0.727 nan 8.230 nan 0.000 0.439 198 P HA 0.211 nan 4.420 nan 0.000 0.278 198 P C -0.626 176.729 177.300 0.091 0.000 1.238 198 P CA -0.347 62.795 63.100 0.069 0.000 0.794 198 P CB 1.489 33.207 31.700 0.031 0.000 0.955 199 V N 3.097 123.086 119.914 0.124 0.000 2.649 199 V HA 0.063 4.183 4.120 0.000 0.000 0.292 199 V C 1.712 177.881 176.094 0.125 0.000 1.055 199 V CA 0.065 62.453 62.300 0.146 0.000 1.023 199 V CB 0.976 32.913 31.823 0.190 0.000 0.992 199 V HN 0.705 nan 8.190 nan 0.000 0.480 200 K N 3.597 124.074 120.400 0.128 0.000 2.361 200 K HA 0.162 4.482 4.320 0.000 0.000 0.194 200 K C -0.570 175.982 176.600 -0.081 0.000 1.032 200 K CA 0.291 56.582 56.287 0.007 0.000 1.048 200 K CB 0.245 32.688 32.500 -0.095 0.000 0.842 200 K HN 0.660 nan 8.250 nan 0.000 0.526 201 Y N -0.660 119.743 120.300 0.173 0.000 2.524 201 Y HA 0.437 4.987 4.550 -0.000 0.000 0.344 201 Y C -0.819 175.191 175.900 0.183 0.000 1.012 201 Y CA -1.092 57.128 58.100 0.201 0.000 1.068 201 Y CB 2.273 40.884 38.460 0.252 0.000 1.249 201 Y HN -0.417 nan 8.280 nan 0.000 0.468 202 V N 3.496 123.629 119.914 0.365 0.000 2.482 202 V HA 0.372 4.492 4.120 0.000 0.000 0.295 202 V C -0.960 175.260 176.094 0.210 0.000 1.026 202 V CA -0.895 61.540 62.300 0.226 0.000 0.856 202 V CB 1.525 33.430 31.823 0.137 0.000 1.001 202 V HN 0.513 nan 8.190 nan 0.000 0.424 203 V N 5.931 125.919 119.914 0.123 0.000 2.407 203 V HA 0.468 4.588 4.120 0.000 0.000 0.278 203 V C -0.018 176.095 176.094 0.031 0.000 1.037 203 V CA -0.524 61.814 62.300 0.064 0.000 0.900 203 V CB 1.623 33.466 31.823 0.034 0.000 0.983 203 V HN 0.562 nan 8.190 nan 0.000 0.459 204 I N 6.371 126.986 120.570 0.075 0.000 2.353 204 I HA 0.535 4.705 4.170 0.000 0.000 0.293 204 I C -0.138 176.035 176.117 0.093 0.000 0.992 204 I CA -0.080 61.276 61.300 0.093 0.000 1.268 204 I CB 1.272 39.334 38.000 0.104 0.000 1.387 204 I HN 0.450 nan 8.210 nan 0.000 0.478 205 L N 6.042 127.326 121.223 0.102 0.000 2.194 205 L HA 0.594 4.934 4.340 0.000 0.000 0.248 205 L C -0.135 176.894 176.870 0.267 0.000 1.071 205 L CA -0.712 54.224 54.840 0.160 0.000 0.901 205 L CB 1.611 43.730 42.059 0.099 0.000 1.497 205 L HN 0.724 nan 8.230 nan 0.000 0.442 206 H N -3.648 115.529 119.070 0.180 0.000 2.949 206 H HA 0.511 5.067 4.556 0.000 0.000 0.356 206 H C -0.361 175.046 175.328 0.132 0.000 1.212 206 H CA -0.224 55.953 56.048 0.216 0.000 1.136 206 H CB 1.735 31.704 29.762 0.345 0.000 1.869 206 H HN 0.580 nan 8.280 nan 0.000 0.556 207 T N -2.186 112.370 114.554 0.004 0.000 3.057 207 T HA 0.281 4.631 4.350 0.000 0.000 0.254 207 T C 1.412 175.971 174.700 -0.235 0.000 1.094 207 T CA 0.243 62.318 62.100 -0.041 0.000 1.088 207 T CB -0.196 68.638 68.868 -0.056 0.000 0.934 207 T HN 1.311 nan 8.240 nan 0.000 0.497 208 A N 1.033 123.460 122.820 -0.656 0.000 2.872 208 A HA -0.098 4.222 4.320 0.000 0.000 0.273 208 A C 0.799 178.189 177.584 -0.324 0.000 1.442 208 A CA 1.154 52.837 52.037 -0.590 0.000 0.801 208 A CB -2.674 16.121 19.000 -0.341 0.000 1.031 208 A HN 1.260 nan 8.150 nan 0.000 0.582 209 T N -2.730 111.644 114.554 -0.300 0.000 2.762 209 T HA 0.695 5.045 4.350 0.000 0.000 0.272 209 T C 0.052 174.614 174.700 -0.230 0.000 0.982 209 T CA -0.128 61.831 62.100 -0.235 0.000 1.013 209 T CB 1.040 69.782 68.868 -0.210 0.000 1.309 209 T HN 1.139 nan 8.240 nan 0.000 0.572 210 E N 0.404 120.495 120.200 -0.181 0.000 2.369 210 E HA 0.479 4.829 4.350 0.000 0.000 0.255 210 E C -0.341 176.175 176.600 -0.140 0.000 1.172 210 E CA -0.865 55.442 56.400 -0.156 0.000 0.932 210 E CB 0.665 30.297 29.700 -0.113 0.000 1.040 210 E HN 0.764 nan 8.360 nan 0.000 0.454 211 S N 0.366 116.003 115.700 -0.105 0.000 2.648 211 S HA 0.647 5.117 4.470 0.000 0.000 0.305 211 S C -0.591 174.009 174.600 0.000 0.000 1.094 211 S CA -0.777 57.407 58.200 -0.027 0.000 0.983 211 S CB 1.851 65.068 63.200 0.028 0.000 1.101 211 S HN 0.550 nan 8.310 nan 0.000 0.514 212 S N -0.610 115.111 115.700 0.036 0.000 2.537 212 S HA 0.381 4.851 4.470 0.000 0.000 0.270 212 S C -0.596 174.042 174.600 0.063 0.000 1.142 212 S CA -0.642 57.578 58.200 0.033 0.000 0.870 212 S CB 1.625 64.828 63.200 0.005 0.000 1.112 212 S HN 0.793 nan 8.310 nan 0.000 0.466 213 E N 1.293 121.528 120.200 0.059 0.000 2.474 213 E HA 0.144 4.494 4.350 0.000 0.000 0.195 213 E C -0.511 176.128 176.600 0.065 0.000 1.039 213 E CA 0.165 56.606 56.400 0.069 0.000 0.881 213 E CB 0.405 30.141 29.700 0.059 0.000 0.970 213 E HN 0.331 nan 8.360 nan 0.000 0.486 214 K N 1.125 121.559 120.400 0.057 0.000 2.265 214 K HA 0.279 4.599 4.320 0.000 0.000 0.267 214 K C 0.548 177.193 176.600 0.074 0.000 0.994 214 K CA -0.372 55.949 56.287 0.056 0.000 0.860 214 K CB 2.072 34.594 32.500 0.037 0.000 1.099 214 K HN -0.098 nan 8.250 nan 0.000 0.448 215 R N 2.632 123.194 120.500 0.104 0.000 2.103 215 R HA -0.242 4.098 4.340 0.000 0.000 0.242 215 R C 1.768 178.139 176.300 0.118 0.000 1.142 215 R CA 2.153 58.350 56.100 0.162 0.000 0.960 215 R CB -0.203 30.194 30.300 0.161 0.000 0.858 215 R HN 0.813 nan 8.270 nan 0.000 0.439 216 A N 1.043 123.910 122.820 0.079 0.000 1.940 216 A HA -0.140 4.180 4.320 0.000 0.000 0.219 216 A C 2.040 179.637 177.584 0.021 0.000 1.176 216 A CA 1.350 53.420 52.037 0.056 0.000 0.631 216 A CB -0.367 18.660 19.000 0.044 0.000 0.814 216 A HN 0.321 nan 8.150 nan 0.000 0.446 217 I N 0.453 121.028 120.570 0.007 0.000 2.353 217 I HA -0.148 4.022 4.170 0.000 0.000 0.248 217 I C 1.890 177.964 176.117 -0.071 0.000 1.119 217 I CA 0.977 62.262 61.300 -0.025 0.000 1.417 217 I CB -1.667 36.322 38.000 -0.018 0.000 1.078 217 I HN 0.328 nan 8.210 nan 0.000 0.421 218 N N 0.923 119.572 118.700 -0.085 0.000 2.188 218 N HA -0.104 4.636 4.740 0.000 0.000 0.184 218 N C 2.079 177.385 175.510 -0.341 0.000 1.018 218 N CA 0.950 53.864 53.050 -0.227 0.000 0.858 218 N CB -0.080 38.259 38.487 -0.247 0.000 0.989 218 N HN 0.154 nan 8.380 nan 0.000 0.426 219 V N 1.740 121.541 119.914 -0.188 0.000 2.343 219 V HA -0.192 3.928 4.120 0.000 0.000 0.247 219 V C 2.621 178.667 176.094 -0.079 0.000 1.051 219 V CA 1.403 63.644 62.300 -0.099 0.000 1.036 219 V CB -0.431 31.449 31.823 0.095 0.000 0.654 219 V HN 0.308 nan 8.190 nan 0.000 0.451 220 R N -0.269 120.192 120.500 -0.065 0.000 2.073 220 R HA -0.134 4.206 4.340 0.000 0.000 0.234 220 R C 2.309 178.546 176.300 -0.105 0.000 1.134 220 R CA 1.672 57.741 56.100 -0.052 0.000 0.952 220 R CB -0.300 29.976 30.300 -0.041 0.000 0.850 220 R HN 0.445 nan 8.270 nan 0.000 0.433 221 L N 0.517 121.645 121.223 -0.159 0.000 2.046 221 L HA -0.191 4.149 4.340 0.000 0.000 0.208 221 L C 2.471 179.185 176.870 -0.260 0.000 1.077 221 L CA 1.285 56.007 54.840 -0.197 0.000 0.747 221 L CB -0.329 41.607 42.059 -0.205 0.000 0.896 221 L HN 0.251 nan 8.230 nan 0.000 0.432 222 I N -0.744 119.602 120.570 -0.373 0.000 2.252 222 I HA -0.258 3.912 4.170 0.000 0.000 0.245 222 I C 2.769 178.613 176.117 -0.453 0.000 1.102 222 I CA 0.842 61.798 61.300 -0.574 0.000 1.385 222 I CB -0.263 37.133 38.000 -1.007 0.000 1.064 222 I HN 0.204 nan 8.210 nan 0.000 0.414 223 R N 1.428 121.829 120.500 -0.165 0.000 2.075 223 R HA -0.148 4.192 4.340 0.000 0.000 0.232 223 R C 1.745 178.064 176.300 0.032 0.000 1.126 223 R CA 1.659 57.824 56.100 0.108 0.000 0.963 223 R CB -0.528 29.885 30.300 0.188 0.000 0.858 223 R HN 0.251 nan 8.270 nan 0.000 0.435 224 D N -0.362 120.013 120.400 -0.043 0.000 2.219 224 D HA -0.116 4.524 4.640 0.000 0.000 0.205 224 D C 1.746 178.005 176.300 -0.067 0.000 0.970 224 D CA 1.158 55.134 54.000 -0.041 0.000 0.851 224 D CB -0.027 40.731 40.800 -0.069 0.000 0.943 224 D HN 0.329 nan 8.370 nan 0.000 0.488 225 M N 0.085 119.588 119.600 -0.162 0.000 2.254 225 M HA -0.128 4.352 4.480 0.000 0.000 0.265 225 M C 2.228 178.372 176.300 -0.261 0.000 1.066 225 M CA 0.920 56.061 55.300 -0.266 0.000 1.123 225 M CB -0.087 32.309 32.600 -0.341 0.000 1.388 225 M HN -0.041 nan 8.290 nan 0.000 0.425 226 Q N -0.097 119.645 119.800 -0.097 0.000 2.124 226 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 226 Q C 1.868 177.918 176.000 0.084 0.000 0.977 226 Q CA 1.686 57.527 55.803 0.064 0.000 0.850 226 Q CB 0.133 29.037 28.738 0.277 0.000 0.901 226 Q HN 0.379 nan 8.270 nan 0.000 0.429 227 S N 0.096 115.837 115.700 0.069 0.000 2.383 227 S HA -0.098 4.372 4.470 0.000 0.000 0.227 227 S C 1.340 175.973 174.600 0.055 0.000 1.026 227 S CA 0.824 59.061 58.200 0.062 0.000 0.981 227 S CB -0.352 62.883 63.200 0.058 0.000 0.818 227 S HN 0.448 nan 8.310 nan 0.000 0.472 228 F N 2.191 122.074 119.950 -0.113 0.000 2.075 228 F HA -0.164 4.363 4.527 0.000 0.000 0.297 228 F C 2.176 177.919 175.800 -0.096 0.000 1.113 228 F CA 1.811 59.734 58.000 -0.127 0.000 1.218 228 F CB -0.619 38.275 39.000 -0.178 0.000 0.984 228 F HN 0.349 nan 8.300 nan 0.000 0.472 229 H N -0.762 118.290 119.070 -0.030 0.000 2.389 229 H HA -0.093 4.463 4.556 0.000 0.000 0.299 229 H C 2.355 177.566 175.328 -0.194 0.000 1.081 229 H CA 1.409 57.352 56.048 -0.176 0.000 1.345 229 H CB 0.014 29.866 29.762 0.149 0.000 1.393 229 H HN 0.289 nan 8.280 nan 0.000 0.520 230 I N 0.512 121.119 120.570 0.063 0.000 2.235 230 I HA -0.166 4.004 4.170 0.000 0.000 0.241 230 I C 1.915 177.985 176.117 -0.077 0.000 1.085 230 I CA 1.338 62.656 61.300 0.030 0.000 1.378 230 I CB -0.050 37.987 38.000 0.063 0.000 1.076 230 I HN 0.285 nan 8.210 nan 0.000 0.415 231 E N -0.075 120.065 120.200 -0.100 0.000 2.216 231 E HA -0.012 4.338 4.350 0.000 0.000 0.192 231 E C 2.186 178.651 176.600 -0.226 0.000 0.973 231 E CA 0.610 56.934 56.400 -0.127 0.000 0.851 231 E CB 0.278 29.937 29.700 -0.069 0.000 0.804 231 E HN 0.257 nan 8.360 nan 0.000 0.477 232 S N 0.227 115.704 115.700 -0.372 0.000 2.439 232 S HA 0.087 4.557 4.470 0.000 0.000 0.224 232 S C 1.695 175.905 174.600 -0.649 0.000 1.029 232 S CA 0.325 58.200 58.200 -0.541 0.000 0.946 232 S CB 0.286 62.941 63.200 -0.908 0.000 0.797 232 S HN 0.074 nan 8.310 nan 0.000 0.504 233 R N 0.340 120.368 120.500 -0.788 0.000 2.308 233 R HA 0.264 4.604 4.340 0.000 0.000 0.202 233 R C 1.318 177.133 176.300 -0.808 0.000 0.898 233 R CA 0.648 56.139 56.100 -1.015 0.000 1.046 233 R CB -0.441 28.733 30.300 -1.876 0.000 1.026 233 R HN 0.447 nan 8.270 nan 0.000 0.512 234 G N 0.904 109.420 108.800 -0.473 0.000 2.176 234 G HA2 -0.202 3.758 3.960 0.000 0.000 0.252 234 G HA3 -0.202 3.758 3.960 0.000 0.000 0.252 234 G C -0.235 174.666 174.900 0.002 0.000 1.024 234 G CA 0.214 45.196 45.100 -0.198 0.000 0.755 234 G HN 0.097 nan 8.290 nan 0.000 0.507 235 W N -0.781 120.485 121.300 -0.056 0.000 2.225 235 W HA 0.587 5.247 4.660 0.000 0.000 0.377 235 W C 1.108 177.613 176.519 -0.023 0.000 1.418 235 W CA -0.844 56.470 57.345 -0.052 0.000 1.562 235 W CB 0.081 29.491 29.460 -0.084 0.000 1.297 235 W HN 0.065 nan 8.180 nan 0.000 0.686 236 N N -0.328 118.510 118.700 0.230 0.000 2.446 236 N HA -0.077 4.663 4.740 0.000 0.000 0.179 236 N C -0.556 175.028 175.510 0.124 0.000 1.054 236 N CA 0.988 54.112 53.050 0.123 0.000 0.905 236 N CB 0.170 38.695 38.487 0.063 0.000 0.973 236 N HN 0.373 nan 8.380 nan 0.000 0.448 237 D N -2.036 118.468 120.400 0.173 0.000 2.804 237 D HA 0.124 4.764 4.640 0.000 0.000 0.309 237 D C -1.313 175.138 176.300 0.252 0.000 1.311 237 D CA -0.714 53.393 54.000 0.177 0.000 0.765 237 D CB 0.317 41.189 40.800 0.119 0.000 1.293 237 D HN -0.016 nan 8.370 nan 0.000 0.434 238 I N 1.358 122.091 120.570 0.270 0.000 2.845 238 I HA 0.226 4.396 4.170 0.000 0.000 0.296 238 I C 1.455 177.698 176.117 0.210 0.000 1.216 238 I CA 0.495 61.992 61.300 0.328 0.000 1.438 238 I CB 0.987 39.114 38.000 0.211 0.000 1.342 238 I HN 0.560 nan 8.210 nan 0.000 0.577 239 A N 7.126 130.033 122.820 0.146 0.000 1.972 239 A HA -0.114 4.206 4.320 0.000 0.000 0.219 239 A C 0.568 178.011 177.584 -0.235 0.000 1.169 239 A CA 1.165 53.017 52.037 -0.309 0.000 0.635 239 A CB -0.633 17.936 19.000 -0.719 0.000 0.810 239 A HN 0.745 nan 8.150 nan 0.000 0.446 240 Y N -1.281 119.099 120.300 0.133 0.000 2.374 240 Y HA 0.372 4.922 4.550 0.000 0.000 0.322 240 Y C 1.264 177.109 175.900 -0.091 0.000 1.275 240 Y CA -0.590 57.517 58.100 0.012 0.000 1.307 240 Y CB 0.513 38.950 38.460 -0.038 0.000 1.282 240 Y HN 0.075 nan 8.280 nan 0.000 0.509 241 N N -0.111 118.570 118.700 -0.032 0.000 2.290 241 N HA 0.111 4.851 4.740 0.000 0.000 0.179 241 N C -1.132 173.875 175.510 -0.839 0.000 1.016 241 N CA 0.839 53.661 53.050 -0.380 0.000 0.871 241 N CB 0.199 38.522 38.487 -0.273 0.000 0.987 241 N HN 0.393 nan 8.380 nan 0.000 0.431 242 F N -0.830 119.053 119.950 -0.111 0.000 2.645 242 F HA 0.545 5.072 4.527 -0.000 0.000 0.310 242 F C -1.123 174.580 175.800 -0.162 0.000 1.102 242 F CA -1.087 56.822 58.000 -0.152 0.000 0.952 242 F CB 1.428 40.254 39.000 -0.289 0.000 1.326 242 F HN -0.336 nan 8.300 nan 0.000 0.456 243 L N 1.635 122.893 121.223 0.057 0.000 2.371 243 L HA 0.836 5.176 4.340 0.000 0.000 0.262 243 L C -1.128 175.707 176.870 -0.057 0.000 1.006 243 L CA -0.850 53.927 54.840 -0.106 0.000 0.818 243 L CB 2.200 44.175 42.059 -0.140 0.000 1.354 243 L HN 0.285 nan 8.230 nan 0.000 0.415 244 V N 0.792 120.577 119.914 -0.214 0.000 2.444 244 V HA 0.759 4.879 4.120 0.000 0.000 0.294 244 V C 0.393 176.496 176.094 0.015 0.000 1.022 244 V CA -0.593 61.601 62.300 -0.176 0.000 0.850 244 V CB 1.389 32.844 31.823 -0.613 0.000 0.992 244 V HN 0.837 nan 8.190 nan 0.000 0.426 245 G N 1.524 110.430 108.800 0.177 0.000 2.451 245 G HA2 0.346 4.306 3.960 0.000 0.000 0.303 245 G HA3 0.346 4.306 3.960 0.000 0.000 0.303 245 G C 0.657 175.674 174.900 0.194 0.000 1.166 245 G CA -0.348 44.870 45.100 0.196 0.000 0.884 245 G HN 0.794 nan 8.290 nan 0.000 0.514 246 C N 0.520 119.936 119.300 0.193 0.000 2.546 246 C HA 0.064 4.524 4.460 0.000 0.000 0.275 246 C C 1.708 176.777 174.990 0.132 0.000 1.393 246 C CA 0.308 59.433 59.018 0.178 0.000 1.703 246 C CB -1.272 26.584 27.740 0.194 0.000 1.710 246 C HN 0.808 nan 8.230 nan 0.000 0.581 247 D N -0.515 119.966 120.400 0.136 0.000 2.339 247 D HA 0.175 4.815 4.640 0.000 0.000 0.217 247 D C 1.556 177.908 176.300 0.087 0.000 1.050 247 D CA 0.880 54.946 54.000 0.110 0.000 0.856 247 D CB -0.376 40.502 40.800 0.131 0.000 0.922 247 D HN 0.387 nan 8.370 nan 0.000 0.518 248 G N -0.096 108.760 108.800 0.093 0.000 2.176 248 G HA2 -0.264 3.696 3.960 0.000 0.000 0.253 248 G HA3 -0.264 3.696 3.960 0.000 0.000 0.253 248 G C -0.033 174.879 174.900 0.020 0.000 0.979 248 G CA -0.153 44.983 45.100 0.059 0.000 0.641 248 G HN 0.394 nan 8.290 nan 0.000 0.530 249 N N -0.001 118.709 118.700 0.016 0.000 2.492 249 N HA 0.629 5.369 4.740 0.000 0.000 0.289 249 N C 0.001 175.428 175.510 -0.139 0.000 1.133 249 N CA -0.264 52.709 53.050 -0.128 0.000 0.961 249 N CB 1.346 39.640 38.487 -0.322 0.000 1.186 249 N HN 0.242 nan 8.380 nan 0.000 0.493 250 I N 2.116 122.550 120.570 -0.228 0.000 2.354 250 I HA 0.258 4.428 4.170 0.000 0.000 0.292 250 I C -0.832 175.168 176.117 -0.196 0.000 0.989 250 I CA -0.619 60.602 61.300 -0.132 0.000 1.188 250 I CB 0.612 38.532 38.000 -0.133 0.000 1.342 250 I HN 0.286 nan 8.210 nan 0.000 0.457 251 Y N 3.960 124.287 120.300 0.046 0.000 2.393 251 Y HA 0.286 4.836 4.550 -0.000 0.000 0.341 251 Y C 0.345 176.363 175.900 0.197 0.000 0.988 251 Y CA -0.876 57.290 58.100 0.110 0.000 1.078 251 Y CB 1.322 39.770 38.460 -0.019 0.000 1.203 251 Y HN 0.479 nan 8.280 nan 0.000 0.453 252 E N 1.800 122.249 120.200 0.415 0.000 2.344 252 E HA 0.353 4.703 4.350 0.000 0.000 0.270 252 E C 0.077 176.832 176.600 0.258 0.000 1.021 252 E CA 0.139 56.679 56.400 0.234 0.000 0.887 252 E CB 0.674 30.486 29.700 0.186 0.000 0.997 252 E HN 0.941 nan 8.360 nan 0.000 0.429 253 G N 4.125 112.860 108.800 -0.107 0.000 3.198 253 G HA2 0.020 3.980 3.960 0.000 0.000 0.203 253 G HA3 0.020 3.980 3.960 0.000 0.000 0.203 253 G C 0.793 175.673 174.900 -0.034 0.000 1.950 253 G CA -0.317 44.813 45.100 0.050 0.000 0.798 253 G HN 0.554 nan 8.290 nan 0.000 0.720 254 R N 0.364 120.775 120.500 -0.147 0.000 2.236 254 R HA 0.256 4.596 4.340 0.000 0.000 0.208 254 R C 1.223 177.376 176.300 -0.245 0.000 1.036 254 R CA 0.650 56.677 56.100 -0.122 0.000 1.001 254 R CB -0.223 30.035 30.300 -0.070 0.000 0.896 254 R HN 0.756 nan 8.270 nan 0.000 0.464 255 G N -0.234 108.211 108.800 -0.593 0.000 2.757 255 G HA2 -0.266 3.694 3.960 0.000 0.000 0.638 255 G HA3 -0.266 3.694 3.960 0.000 0.000 0.638 255 G C 0.015 174.657 174.900 -0.429 0.000 1.344 255 G CA -0.241 44.457 45.100 -0.671 0.000 0.855 255 G HN 0.340 nan 8.290 nan 0.000 0.537 256 W N 0.031 121.309 121.300 -0.036 0.000 2.374 256 W HA 0.100 4.760 4.660 0.000 0.000 0.288 256 W C 2.430 178.912 176.519 -0.062 0.000 1.218 256 W CA 1.339 58.675 57.345 -0.015 0.000 1.245 256 W CB -0.020 29.221 29.460 -0.365 0.000 1.126 256 W HN 0.481 nan 8.180 nan 0.000 0.545 257 K N -0.806 119.696 120.400 0.171 0.000 2.414 257 K HA 0.175 4.495 4.320 0.000 0.000 0.204 257 K C -0.055 176.590 176.600 0.075 0.000 1.026 257 K CA 0.237 56.597 56.287 0.121 0.000 1.108 257 K CB 0.749 33.313 32.500 0.106 0.000 0.855 257 K HN -0.178 nan 8.250 nan 0.000 0.517 258 T N 1.211 115.791 114.554 0.044 0.000 2.856 258 T HA 0.247 4.597 4.350 0.000 0.000 0.283 258 T C -0.014 174.700 174.700 0.024 0.000 1.008 258 T CA -0.632 61.481 62.100 0.021 0.000 0.997 258 T CB 2.465 71.330 68.868 -0.006 0.000 0.992 258 T HN -0.225 nan 8.240 nan 0.000 0.454 259 V N 3.155 123.077 119.914 0.014 0.000 2.585 259 V HA 0.382 4.502 4.120 0.000 0.000 0.296 259 V C 1.261 177.338 176.094 -0.029 0.000 1.035 259 V CA 0.077 62.378 62.300 0.000 0.000 1.084 259 V CB 0.491 32.296 31.823 -0.029 0.000 0.953 259 V HN 1.059 nan 8.190 nan 0.000 0.483 260 G N 3.091 111.882 108.800 -0.014 0.000 2.510 260 G HA2 0.575 4.535 3.960 0.000 0.000 0.280 260 G HA3 0.575 4.535 3.960 0.000 0.000 0.280 260 G C 0.065 174.792 174.900 -0.287 0.000 1.386 260 G CA -0.036 45.040 45.100 -0.039 0.000 1.047 260 G HN 1.210 nan 8.290 nan 0.000 0.527 261 A N -1.321 121.264 122.820 -0.393 0.000 2.897 261 A HA 0.478 4.798 4.320 0.000 0.000 0.230 261 A C 0.447 177.616 177.584 -0.691 0.000 0.896 261 A CA 0.339 51.979 52.037 -0.662 0.000 1.114 261 A CB -0.483 18.021 19.000 -0.826 0.000 1.230 261 A HN 0.806 nan 8.150 nan 0.000 0.481 262 H N -2.578 116.286 119.070 -0.343 0.000 2.681 262 H HA 0.356 4.912 4.556 0.000 0.000 0.268 262 H C 0.032 175.208 175.328 -0.253 0.000 0.967 262 H CA 0.842 56.732 56.048 -0.263 0.000 1.233 262 H CB 0.349 30.070 29.762 -0.068 0.000 1.445 262 H HN 0.084 nan 8.280 nan 0.000 0.494 263 T N 2.050 116.349 114.554 -0.424 0.000 3.078 263 T HA 0.240 4.590 4.350 0.000 0.000 0.328 263 T C -0.541 174.108 174.700 -0.085 0.000 0.987 263 T CA -0.681 61.349 62.100 -0.116 0.000 1.049 263 T CB 1.311 70.208 68.868 0.048 0.000 1.011 263 T HN 0.214 nan 8.240 nan 0.000 0.463 264 L N 2.903 124.108 121.223 -0.030 0.000 2.559 264 L HA 0.336 4.676 4.340 0.000 0.000 0.274 264 L C 1.366 178.267 176.870 0.052 0.000 1.205 264 L CA 1.498 56.318 54.840 -0.034 0.000 0.907 264 L CB 0.194 42.246 42.059 -0.011 0.000 1.153 264 L HN 1.093 nan 8.230 nan 0.000 0.490 265 G N 3.214 112.000 108.800 -0.024 0.000 2.195 265 G HA2 -0.330 3.630 3.960 0.000 0.000 0.246 265 G HA3 -0.330 3.630 3.960 0.000 0.000 0.246 265 G C 0.198 174.932 174.900 -0.276 0.000 0.984 265 G CA 0.386 45.427 45.100 -0.097 0.000 0.633 265 G HN 0.672 nan 8.290 nan 0.000 0.525 266 Y N -0.186 120.038 120.300 -0.127 0.000 2.590 266 Y HA 0.260 4.810 4.550 0.000 0.000 0.263 266 Y C 1.952 177.798 175.900 -0.089 0.000 1.069 266 Y CA 0.110 58.138 58.100 -0.119 0.000 1.242 266 Y CB 0.100 38.493 38.460 -0.112 0.000 1.357 266 Y HN 0.142 nan 8.280 nan 0.000 0.556 267 N N 1.008 119.671 118.700 -0.062 0.000 2.137 267 N HA -0.153 4.587 4.740 0.000 0.000 0.190 267 N C 1.369 176.863 175.510 -0.028 0.000 1.017 267 N CA 1.365 54.321 53.050 -0.157 0.000 0.859 267 N CB -0.118 38.193 38.487 -0.293 0.000 1.002 267 N HN 0.427 nan 8.380 nan 0.000 0.428 268 R N 0.644 121.130 120.500 -0.025 0.000 2.297 268 R HA 0.173 4.513 4.340 0.000 0.000 0.197 268 R C 1.214 177.548 176.300 0.057 0.000 0.943 268 R CA 0.367 56.471 56.100 0.006 0.000 1.038 268 R CB 0.175 30.461 30.300 -0.022 0.000 0.957 268 R HN 0.371 nan 8.270 nan 0.000 0.484 269 I N -2.598 118.030 120.570 0.096 0.000 3.658 269 I HA 0.318 4.488 4.170 0.000 0.000 0.328 269 I C -0.326 175.964 176.117 0.289 0.000 1.567 269 I CA -0.597 60.806 61.300 0.173 0.000 1.078 269 I CB 0.651 38.748 38.000 0.161 0.000 1.267 269 I HN -0.105 nan 8.210 nan 0.000 0.495 270 S N 0.450 116.310 115.700 0.267 0.000 2.636 270 S HA 0.686 5.156 4.470 0.000 0.000 0.268 270 S C -1.351 173.414 174.600 0.275 0.000 1.159 270 S CA -0.855 57.533 58.200 0.313 0.000 0.815 270 S CB 1.845 65.276 63.200 0.385 0.000 1.130 270 S HN 0.245 nan 8.310 nan 0.000 0.471 271 L N 1.053 122.412 121.223 0.227 0.000 2.322 271 L HA 0.737 5.077 4.340 0.000 0.000 0.281 271 L C 0.487 177.348 176.870 -0.014 0.000 1.014 271 L CA -0.701 54.235 54.840 0.161 0.000 0.815 271 L CB 1.953 44.129 42.059 0.196 0.000 1.247 271 L HN 1.018 nan 8.230 nan 0.000 0.421 272 G N 4.396 113.008 108.800 -0.314 0.000 2.347 272 G HA2 0.634 4.594 3.960 0.000 0.000 0.314 272 G HA3 0.634 4.594 3.960 0.000 0.000 0.314 272 G C -0.617 174.110 174.900 -0.288 0.000 1.126 272 G CA -0.319 44.307 45.100 -0.790 0.000 0.929 272 G HN 0.442 nan 8.290 nan 0.000 0.441 273 I N 1.968 122.429 120.570 -0.182 0.000 2.355 273 I HA 0.316 4.486 4.170 0.000 0.000 0.288 273 I C 0.107 176.085 176.117 -0.232 0.000 0.999 273 I CA -0.516 60.692 61.300 -0.153 0.000 1.163 273 I CB 1.981 39.912 38.000 -0.114 0.000 1.316 273 I HN 0.411 nan 8.210 nan 0.000 0.454 274 S N 6.265 121.723 115.700 -0.404 0.000 2.473 274 S HA 0.607 5.077 4.470 0.000 0.000 0.307 274 S C -0.710 173.694 174.600 -0.326 0.000 1.094 274 S CA -0.466 57.468 58.200 -0.444 0.000 1.070 274 S CB 0.599 63.075 63.200 -1.206 0.000 1.019 274 S HN 0.290 nan 8.310 nan 0.000 0.480 275 F N 4.051 123.965 119.950 -0.059 0.000 2.427 275 F HA 0.421 4.948 4.527 0.000 0.000 0.352 275 F C 0.659 176.569 175.800 0.184 0.000 1.100 275 F CA -0.600 57.435 58.000 0.058 0.000 1.191 275 F CB 0.641 39.634 39.000 -0.012 0.000 1.128 275 F HN 0.438 nan 8.300 nan 0.000 0.533 276 I N 4.028 124.746 120.570 0.247 0.000 2.406 276 I HA 0.435 4.605 4.170 0.000 0.000 0.293 276 I C 0.702 176.947 176.117 0.213 0.000 1.101 276 I CA 0.413 61.787 61.300 0.123 0.000 1.334 276 I CB -0.626 37.365 38.000 -0.015 0.000 1.421 276 I HN 0.786 nan 8.210 nan 0.000 0.513 277 G N 4.627 113.428 108.800 0.002 0.000 2.362 277 G HA2 0.083 4.043 3.960 0.000 0.000 0.288 277 G HA3 0.083 4.043 3.960 0.000 0.000 0.288 277 G C -1.906 172.577 174.900 -0.694 0.000 1.305 277 G CA -0.651 44.200 45.100 -0.414 0.000 0.910 277 G HN 0.519 nan 8.290 nan 0.000 0.518 278 C N 0.533 119.253 119.300 -0.967 0.000 2.407 278 C HA 0.729 5.189 4.460 0.000 0.000 0.328 278 C C -0.512 174.120 174.990 -0.597 0.000 1.137 278 C CA -0.926 57.752 59.018 -0.565 0.000 1.390 278 C CB -1.186 26.346 27.740 -0.345 0.000 1.989 278 C HN 0.541 nan 8.230 nan 0.000 0.432 279 F N 5.948 126.064 119.950 0.276 0.000 2.883 279 F HA 0.312 4.839 4.527 0.000 0.000 0.312 279 F C 1.350 177.173 175.800 0.039 0.000 1.246 279 F CA -0.398 57.656 58.000 0.090 0.000 1.238 279 F CB -0.071 38.932 39.000 0.006 0.000 1.195 279 F HN 0.522 nan 8.300 nan 0.000 0.526 280 M N -0.315 119.356 119.600 0.118 0.000 2.200 280 M HA -0.075 4.405 4.480 0.000 0.000 0.265 280 M C 1.777 178.112 176.300 0.057 0.000 1.066 280 M CA 1.854 57.199 55.300 0.076 0.000 1.127 280 M CB 0.027 32.661 32.600 0.057 0.000 1.379 280 M HN 0.182 nan 8.290 nan 0.000 0.420 281 K N -1.061 119.371 120.400 0.053 0.000 2.436 281 K HA 0.203 4.523 4.320 0.000 0.000 0.198 281 K C 0.030 176.663 176.600 0.055 0.000 1.174 281 K CA 0.231 56.542 56.287 0.040 0.000 0.951 281 K CB 0.939 33.452 32.500 0.021 0.000 1.040 281 K HN 0.218 nan 8.250 nan 0.000 0.536 282 E N 0.568 120.824 120.200 0.094 0.000 2.281 282 E HA 0.348 4.698 4.350 0.000 0.000 0.262 282 E C -1.377 175.355 176.600 0.221 0.000 0.933 282 E CA -0.831 55.644 56.400 0.124 0.000 0.809 282 E CB 1.705 31.472 29.700 0.112 0.000 1.242 282 E HN -0.168 nan 8.360 nan 0.000 0.418 283 L N 1.901 123.205 121.223 0.134 0.000 2.352 283 L HA 0.465 4.805 4.340 0.000 0.000 0.269 283 L C -2.307 174.550 176.870 -0.022 0.000 1.034 283 L CA -1.959 52.884 54.840 0.004 0.000 0.806 283 L CB 0.753 42.777 42.059 -0.058 0.000 1.244 283 L HN 0.380 nan 8.230 nan 0.000 0.447 284 P HA 0.221 nan 4.420 nan 0.000 0.272 284 P C -0.919 176.342 177.300 -0.066 0.000 1.240 284 P CA -0.481 62.405 63.100 -0.357 0.000 0.791 284 P CB 0.238 31.483 31.700 -0.759 0.000 0.978 285 T N -2.002 112.582 114.554 0.051 0.000 2.855 285 T HA 0.188 4.538 4.350 0.000 0.000 0.314 285 T C 1.372 176.104 174.700 0.052 0.000 1.077 285 T CA 0.064 62.201 62.100 0.061 0.000 1.095 285 T CB 0.251 69.168 68.868 0.083 0.000 0.987 285 T HN 0.372 nan 8.240 nan 0.000 0.546 286 A N 1.506 124.353 122.820 0.046 0.000 1.908 286 A HA -0.101 4.219 4.320 0.000 0.000 0.218 286 A C 2.067 179.687 177.584 0.059 0.000 1.181 286 A CA 1.750 53.814 52.037 0.046 0.000 0.627 286 A CB -0.994 18.024 19.000 0.031 0.000 0.818 286 A HN 0.910 nan 8.150 nan 0.000 0.445 287 D N 0.089 120.523 120.400 0.057 0.000 2.123 287 D HA -0.097 4.543 4.640 0.000 0.000 0.196 287 D C 2.224 178.576 176.300 0.085 0.000 0.992 287 D CA 1.637 55.671 54.000 0.057 0.000 0.833 287 D CB -0.457 40.373 40.800 0.050 0.000 0.954 287 D HN 0.435 nan 8.370 nan 0.000 0.455 288 A N 0.391 123.284 122.820 0.122 0.000 1.933 288 A HA -0.116 4.204 4.320 0.000 0.000 0.218 288 A C 2.384 180.147 177.584 0.300 0.000 1.175 288 A CA 0.922 53.077 52.037 0.195 0.000 0.628 288 A CB -0.693 18.458 19.000 0.252 0.000 0.814 288 A HN 0.225 nan 8.150 nan 0.000 0.444 289 L N -0.365 121.012 121.223 0.258 0.000 2.109 289 L HA -0.162 4.178 4.340 0.000 0.000 0.207 289 L C 2.272 179.263 176.870 0.202 0.000 1.086 289 L CA 1.009 56.049 54.840 0.332 0.000 0.760 289 L CB -0.639 41.567 42.059 0.245 0.000 0.910 289 L HN 0.354 nan 8.230 nan 0.000 0.437 290 N N -0.247 118.506 118.700 0.088 0.000 2.106 290 N HA -0.151 4.589 4.740 0.000 0.000 0.188 290 N C 1.849 177.368 175.510 0.014 0.000 1.029 290 N CA 1.266 54.319 53.050 0.006 0.000 0.848 290 N CB -0.235 38.252 38.487 -0.001 0.000 1.007 290 N HN 0.169 nan 8.380 nan 0.000 0.423 291 M N 0.632 120.256 119.600 0.040 0.000 2.149 291 M HA -0.110 4.370 4.480 0.000 0.000 0.261 291 M C 2.435 178.741 176.300 0.011 0.000 1.064 291 M CA 0.745 56.052 55.300 0.012 0.000 1.102 291 M CB -1.306 31.296 32.600 0.003 0.000 1.369 291 M HN 0.272 nan 8.290 nan 0.000 0.408 292 C N 0.507 119.857 119.300 0.082 0.000 2.425 292 C HA -0.131 4.329 4.460 0.000 0.000 0.277 292 C C 2.861 177.925 174.990 0.123 0.000 1.280 292 C CA 0.848 59.932 59.018 0.111 0.000 1.744 292 C CB -0.750 27.205 27.740 0.358 0.000 1.989 292 C HN 0.489 nan 8.230 nan 0.000 0.491 293 R N 0.539 121.071 120.500 0.053 0.000 2.075 293 R HA -0.073 4.267 4.340 0.000 0.000 0.232 293 R C 2.000 178.283 176.300 -0.028 0.000 1.126 293 R CA 1.599 57.658 56.100 -0.068 0.000 0.963 293 R CB -0.498 29.642 30.300 -0.266 0.000 0.858 293 R HN 0.608 nan 8.270 nan 0.000 0.435 294 N N 1.188 119.872 118.700 -0.028 0.000 2.149 294 N HA -0.176 4.564 4.740 0.000 0.000 0.188 294 N C 1.782 177.287 175.510 -0.009 0.000 1.019 294 N CA 0.927 53.965 53.050 -0.020 0.000 0.857 294 N CB -0.263 38.211 38.487 -0.021 0.000 0.997 294 N HN 0.103 nan 8.380 nan 0.000 0.426 295 L N 1.276 122.487 121.223 -0.020 0.000 2.046 295 L HA -0.036 4.304 4.340 0.000 0.000 0.208 295 L C 2.047 178.937 176.870 0.033 0.000 1.077 295 L CA 1.233 56.056 54.840 -0.029 0.000 0.747 295 L CB -0.529 41.430 42.059 -0.166 0.000 0.896 295 L HN 0.094 nan 8.230 nan 0.000 0.432 296 L N -0.853 120.372 121.223 0.003 0.000 2.046 296 L HA -0.164 4.176 4.340 0.000 0.000 0.208 296 L C 2.676 179.520 176.870 -0.044 0.000 1.077 296 L CA 1.125 55.938 54.840 -0.045 0.000 0.747 296 L CB -0.983 41.066 42.059 -0.016 0.000 0.896 296 L HN 0.364 nan 8.230 nan 0.000 0.432 297 A N 0.360 123.179 122.820 -0.002 0.000 1.877 297 A HA -0.256 4.064 4.320 0.000 0.000 0.216 297 A C 2.350 179.920 177.584 -0.023 0.000 1.186 297 A CA 1.900 53.938 52.037 0.001 0.000 0.620 297 A CB -0.500 18.502 19.000 0.003 0.000 0.822 297 A HN 0.311 nan 8.150 nan 0.000 0.443 298 R N 0.145 120.639 120.500 -0.011 0.000 2.091 298 R HA -0.068 4.272 4.340 0.000 0.000 0.238 298 R C 2.109 178.335 176.300 -0.123 0.000 1.136 298 R CA 2.119 58.200 56.100 -0.032 0.000 0.959 298 R CB -1.364 28.958 30.300 0.037 0.000 0.856 298 R HN 0.370 nan 8.270 nan 0.000 0.437 299 G N -0.533 108.224 108.800 -0.072 0.000 2.422 299 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 299 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 299 G C 1.381 176.152 174.900 -0.215 0.000 1.146 299 G CA 0.989 45.955 45.100 -0.223 0.000 0.769 299 G HN 0.254 nan 8.290 nan 0.000 0.547 300 V N 0.560 120.392 119.914 -0.137 0.000 2.379 300 V HA -0.122 3.998 4.120 0.000 0.000 0.245 300 V C 2.628 178.645 176.094 -0.128 0.000 1.044 300 V CA 1.995 64.235 62.300 -0.100 0.000 1.036 300 V CB -0.484 31.329 31.823 -0.016 0.000 0.664 300 V HN 0.445 nan 8.190 nan 0.000 0.453 301 E N 0.245 120.369 120.200 -0.127 0.000 2.085 301 E HA -0.244 4.106 4.350 0.000 0.000 0.194 301 E C 1.581 178.056 176.600 -0.210 0.000 0.994 301 E CA 1.561 57.882 56.400 -0.131 0.000 0.801 301 E CB -0.181 29.458 29.700 -0.103 0.000 0.743 301 E HN 0.579 nan 8.360 nan 0.000 0.453 302 D N -0.997 119.202 120.400 -0.335 0.000 2.349 302 D HA 0.042 4.682 4.640 0.000 0.000 0.224 302 D C 1.011 176.912 176.300 -0.666 0.000 1.029 302 D CA 0.815 54.502 54.000 -0.522 0.000 0.879 302 D CB 0.492 40.864 40.800 -0.714 0.000 0.906 302 D HN 0.324 nan 8.370 nan 0.000 0.528 303 G N 0.972 109.507 108.800 -0.442 0.000 2.143 303 G HA2 -0.320 3.640 3.960 0.000 0.000 0.248 303 G HA3 -0.320 3.640 3.960 0.000 0.000 0.248 303 G C 0.871 175.595 174.900 -0.294 0.000 0.991 303 G CA 0.245 45.156 45.100 -0.314 0.000 0.689 303 G HN 0.398 nan 8.290 nan 0.000 0.522 304 H N -0.626 118.317 119.070 -0.211 0.000 2.482 304 H HA 0.276 4.832 4.556 -0.000 0.000 0.286 304 H C 1.520 176.836 175.328 -0.020 0.000 1.017 304 H CA 0.982 56.948 56.048 -0.137 0.000 1.322 304 H CB 0.478 30.047 29.762 -0.321 0.000 1.426 304 H HN 0.486 nan 8.280 nan 0.000 0.546 305 I N 0.504 121.089 120.570 0.025 0.000 2.474 305 I HA 0.098 4.268 4.170 0.000 0.000 0.294 305 I C 0.414 176.536 176.117 0.007 0.000 1.005 305 I CA -0.755 60.547 61.300 0.003 0.000 1.113 305 I CB 2.266 40.185 38.000 -0.136 0.000 1.289 305 I HN -0.089 nan 8.210 nan 0.000 0.436 306 S N 2.626 118.363 115.700 0.063 0.000 2.558 306 S HA -0.014 4.456 4.470 0.000 0.000 0.288 306 S C 1.571 176.266 174.600 0.159 0.000 1.318 306 S CA 0.175 58.427 58.200 0.087 0.000 1.056 306 S CB 0.690 63.937 63.200 0.079 0.000 0.853 306 S HN 0.841 nan 8.310 nan 0.000 0.505 307 T N 0.916 115.538 114.554 0.112 0.000 2.803 307 T HA -0.175 4.175 4.350 0.000 0.000 0.269 307 T C 0.717 175.544 174.700 0.211 0.000 1.052 307 T CA 1.547 63.733 62.100 0.144 0.000 1.136 307 T CB -0.399 68.517 68.868 0.081 0.000 0.864 307 T HN 0.792 nan 8.240 nan 0.000 0.467 308 D N 0.891 121.379 120.400 0.147 0.000 3.035 308 D HA 0.101 4.741 4.640 0.000 0.000 0.290 308 D C 0.076 176.398 176.300 0.036 0.000 1.360 308 D CA -1.026 53.044 54.000 0.116 0.000 0.862 308 D CB -0.940 39.874 40.800 0.024 0.000 1.078 308 D HN 0.654 nan 8.370 nan 0.000 0.487 309 Y N 0.045 120.346 120.300 0.001 0.000 2.426 309 Y HA 0.385 4.935 4.550 -0.000 0.000 0.344 309 Y C 0.167 176.045 175.900 -0.037 0.000 1.256 309 Y CA -0.907 57.134 58.100 -0.099 0.000 1.451 309 Y CB 0.601 38.986 38.460 -0.125 0.000 1.342 309 Y HN -0.208 nan 8.280 nan 0.000 0.600 310 R N 2.882 123.335 120.500 -0.079 0.000 2.295 310 R HA 0.425 4.765 4.340 0.000 0.000 0.324 310 R C -1.516 174.928 176.300 0.240 0.000 0.968 310 R CA -1.028 55.006 56.100 -0.110 0.000 0.837 310 R CB 1.357 31.320 30.300 -0.561 0.000 1.133 310 R HN 0.676 nan 8.270 nan 0.000 0.450 311 L N 6.400 127.808 121.223 0.309 0.000 2.260 311 L HA 0.455 4.795 4.340 0.000 0.000 0.289 311 L C -0.407 176.677 176.870 0.356 0.000 1.057 311 L CA -0.065 55.034 54.840 0.431 0.000 0.811 311 L CB 0.481 42.867 42.059 0.545 0.000 1.184 311 L HN 0.597 nan 8.230 nan 0.000 0.429 312 I N 1.407 122.167 120.570 0.316 0.000 3.042 312 I HA 0.627 4.797 4.170 0.000 0.000 0.310 312 I C -0.995 175.244 176.117 0.204 0.000 1.117 312 I CA -0.731 60.717 61.300 0.246 0.000 1.003 312 I CB 1.984 40.071 38.000 0.145 0.000 1.228 312 I HN 0.405 nan 8.210 nan 0.000 0.443 313 C N 1.694 121.102 119.300 0.180 0.000 2.397 313 C HA 0.341 4.801 4.460 0.000 0.000 0.343 313 C C 1.761 176.753 174.990 0.004 0.000 1.188 313 C CA -0.061 59.000 59.018 0.072 0.000 1.992 313 C CB 0.815 28.558 27.740 0.005 0.000 2.358 313 C HN 1.007 nan 8.230 nan 0.000 0.518 314 H N 0.594 119.609 119.070 -0.091 0.000 2.321 314 H HA -0.244 4.312 4.556 0.000 0.000 0.295 314 H C 2.103 177.353 175.328 -0.130 0.000 1.102 314 H CA 2.404 58.407 56.048 -0.075 0.000 1.266 314 H CB 0.245 30.006 29.762 -0.002 0.000 1.363 314 H HN 0.941 nan 8.280 nan 0.000 0.492 315 C N 0.404 119.578 119.300 -0.210 0.000 2.422 315 C HA -0.039 4.421 4.460 0.000 0.000 0.286 315 C C 2.280 177.123 174.990 -0.245 0.000 1.412 315 C CA 0.581 59.408 59.018 -0.317 0.000 1.786 315 C CB -1.039 26.433 27.740 -0.447 0.000 1.835 315 C HN 0.611 nan 8.230 nan 0.000 0.533 316 Q N -0.320 119.358 119.800 -0.204 0.000 2.389 316 Q HA 0.010 4.350 4.340 0.000 0.000 0.204 316 Q C 2.136 178.104 176.000 -0.054 0.000 0.944 316 Q CA 1.522 57.267 55.803 -0.097 0.000 0.908 316 Q CB -0.011 28.710 28.738 -0.029 0.000 1.002 316 Q HN 0.885 nan 8.270 nan 0.000 0.493 317 C N -0.241 119.020 119.300 -0.065 0.000 2.513 317 C HA 0.230 4.690 4.460 0.000 0.000 0.292 317 C C 0.844 175.862 174.990 0.045 0.000 1.359 317 C CA -0.448 58.566 59.018 -0.007 0.000 1.778 317 C CB -0.277 27.398 27.740 -0.108 0.000 2.180 317 C HN 0.361 nan 8.230 nan 0.000 0.509 318 N N 0.114 118.814 118.700 0.000 0.000 2.509 318 N HA 0.220 4.960 4.740 0.000 0.000 0.280 318 N C -1.186 174.265 175.510 -0.098 0.000 1.306 318 N CA -0.092 52.946 53.050 -0.020 0.000 0.782 318 N CB 1.381 39.880 38.487 0.020 0.000 1.493 318 N HN 0.045 nan 8.380 nan 0.000 0.498 319 S N 0.186 115.845 115.700 -0.068 0.000 2.430 319 S HA 0.384 4.854 4.470 0.000 0.000 0.282 319 S C -0.340 174.193 174.600 -0.112 0.000 1.186 319 S CA 0.173 58.328 58.200 -0.075 0.000 1.060 319 S CB -0.621 62.559 63.200 -0.033 0.000 0.966 319 S HN 0.548 nan 8.310 nan 0.000 0.501 320 T N 3.134 117.594 114.554 -0.157 0.000 2.927 320 T HA 0.220 4.570 4.350 0.000 0.000 0.350 320 T C 0.012 174.617 174.700 -0.159 0.000 1.746 320 T CA -0.561 61.441 62.100 -0.164 0.000 1.081 320 T CB 0.849 69.529 68.868 -0.314 0.000 1.551 320 T HN 0.447 nan 8.240 nan 0.000 0.489 321 E N 1.064 121.215 120.200 -0.081 0.000 2.358 321 E HA 0.067 4.417 4.350 0.000 0.000 0.195 321 E C 1.010 177.506 176.600 -0.174 0.000 1.010 321 E CA 0.277 56.631 56.400 -0.076 0.000 0.856 321 E CB 0.002 29.708 29.700 0.010 0.000 0.795 321 E HN 0.518 nan 8.360 nan 0.000 0.504 322 S N 2.510 118.113 115.700 -0.161 0.000 2.549 322 S HA 0.026 4.496 4.470 0.000 0.000 0.286 322 S C -1.801 172.651 174.600 -0.246 0.000 1.314 322 S CA -1.034 56.990 58.200 -0.293 0.000 1.062 322 S CB 0.827 64.178 63.200 0.251 0.000 0.865 322 S HN -0.082 nan 8.310 nan 0.000 0.498 323 P HA 0.246 nan 4.420 nan 0.000 0.255 323 P C 0.288 177.231 177.300 -0.596 0.000 1.427 323 P CA 0.233 63.069 63.100 -0.440 0.000 0.863 323 P CB -0.838 30.817 31.700 -0.075 0.000 1.444 324 G N 0.804 109.285 108.800 -0.532 0.000 3.067 324 G HA2 -0.188 3.772 3.960 0.000 0.000 0.686 324 G HA3 -0.188 3.772 3.960 0.000 0.000 0.686 324 G C 0.408 175.293 174.900 -0.023 0.000 1.119 324 G CA -0.348 44.651 45.100 -0.169 0.000 0.790 324 G HN 0.253 nan 8.290 nan 0.000 0.605 325 R N 1.246 121.762 120.500 0.027 0.000 2.094 325 R HA -0.169 4.171 4.340 0.000 0.000 0.239 325 R C 2.665 178.995 176.300 0.051 0.000 1.137 325 R CA 2.247 58.394 56.100 0.077 0.000 0.943 325 R CB -0.190 30.143 30.300 0.055 0.000 0.850 325 R HN 0.529 nan 8.270 nan 0.000 0.433 326 R N 0.563 121.081 120.500 0.029 0.000 2.091 326 R HA -0.142 4.198 4.340 0.000 0.000 0.238 326 R C 2.151 178.413 176.300 -0.063 0.000 1.136 326 R CA 1.539 57.634 56.100 -0.008 0.000 0.959 326 R CB -0.812 29.503 30.300 0.025 0.000 0.856 326 R HN 0.337 nan 8.270 nan 0.000 0.437 327 L N -0.220 120.966 121.223 -0.061 0.000 2.093 327 L HA -0.088 4.252 4.340 0.000 0.000 0.208 327 L C 1.994 178.753 176.870 -0.185 0.000 1.085 327 L CA 1.777 56.493 54.840 -0.206 0.000 0.755 327 L CB -0.938 40.951 42.059 -0.283 0.000 0.904 327 L HN 0.399 nan 8.230 nan 0.000 0.435 328 Y N 0.409 120.573 120.300 -0.226 0.000 2.165 328 Y HA -0.304 4.246 4.550 0.000 0.000 0.286 328 Y C 2.263 178.001 175.900 -0.270 0.000 1.155 328 Y CA 1.905 59.873 58.100 -0.219 0.000 1.164 328 Y CB 0.105 38.483 38.460 -0.137 0.000 0.978 328 Y HN 0.372 nan 8.280 nan 0.000 0.513 329 E N -0.209 119.796 120.200 -0.324 0.000 2.150 329 E HA -0.237 4.113 4.350 0.000 0.000 0.193 329 E C 1.894 178.277 176.600 -0.361 0.000 0.985 329 E CA 1.125 57.274 56.400 -0.417 0.000 0.814 329 E CB -0.072 29.477 29.700 -0.250 0.000 0.752 329 E HN 0.474 nan 8.360 nan 0.000 0.466 330 E N 1.316 121.332 120.200 -0.307 0.000 2.046 330 E HA -0.146 4.204 4.350 0.000 0.000 0.190 330 E C 1.905 178.218 176.600 -0.478 0.000 0.982 330 E CA 0.882 57.118 56.400 -0.274 0.000 0.800 330 E CB -0.094 29.466 29.700 -0.233 0.000 0.756 330 E HN 0.078 nan 8.360 nan 0.000 0.449 331 I N 2.102 122.257 120.570 -0.691 0.000 2.264 331 I HA -0.265 3.905 4.170 0.000 0.000 0.248 331 I C 2.256 177.930 176.117 -0.738 0.000 1.111 331 I CA 1.680 62.413 61.300 -0.944 0.000 1.382 331 I CB -1.598 36.042 38.000 -0.600 0.000 1.060 331 I HN 0.459 nan 8.210 nan 0.000 0.418 332 Q N 0.684 119.912 119.800 -0.954 0.000 2.541 332 Q HA -0.097 4.243 4.340 0.000 0.000 0.215 332 Q C 1.338 176.951 176.000 -0.645 0.000 0.977 332 Q CA 1.427 56.278 55.803 -1.586 0.000 0.934 332 Q CB -0.649 27.140 28.738 -1.581 0.000 0.988 332 Q HN 0.604 nan 8.270 nan 0.000 0.521 333 T N -4.546 109.850 114.554 -0.264 0.000 3.069 333 T HA 0.125 4.475 4.350 0.000 0.000 0.252 333 T C -0.269 174.579 174.700 0.247 0.000 1.053 333 T CA -0.689 61.415 62.100 0.006 0.000 0.964 333 T CB 0.011 68.901 68.868 0.037 0.000 1.005 333 T HN 0.214 nan 8.240 nan 0.000 0.532 334 W N 3.786 125.071 121.300 -0.026 0.000 2.261 334 W HA 0.487 5.147 4.660 -0.000 0.000 0.323 334 W C -2.316 174.288 176.519 0.142 0.000 1.243 334 W CA -2.924 54.466 57.345 0.074 0.000 1.210 334 W CB 0.137 29.669 29.460 0.121 0.000 1.149 334 W HN -0.015 nan 8.180 nan 0.000 0.562 335 P HA -0.067 nan 4.420 nan 0.000 0.269 335 P C 0.087 177.555 177.300 0.281 0.000 1.209 335 P CA 0.902 64.109 63.100 0.177 0.000 0.776 335 P CB 0.842 32.585 31.700 0.073 0.000 0.876 336 H N -1.773 117.337 119.070 0.067 0.000 4.251 336 H HA -0.172 4.384 4.556 -0.000 0.000 0.125 336 H C 0.347 175.737 175.328 0.103 0.000 0.689 336 H CA 0.430 56.430 56.048 -0.079 0.000 1.244 336 H CB -1.820 27.691 29.762 -0.418 0.000 0.672 336 H HN 0.442 nan 8.280 nan 0.000 0.576 337 F N 2.411 122.494 119.950 0.221 0.000 2.629 337 F HA 0.235 4.762 4.527 0.000 0.000 0.377 337 F C 0.152 176.099 175.800 0.246 0.000 1.101 337 F CA 0.288 58.422 58.000 0.225 0.000 1.301 337 F CB 0.118 39.217 39.000 0.165 0.000 1.062 337 F HN 0.102 nan 8.300 nan 0.000 0.583 338 Y N 6.886 126.691 120.300 -0.826 0.000 2.331 338 Y HA 0.332 4.882 4.550 0.000 0.000 0.334 338 Y C -0.696 174.719 175.900 -0.808 0.000 0.960 338 Y CA -1.281 56.475 58.100 -0.574 0.000 1.130 338 Y CB 0.560 38.905 38.460 -0.193 0.000 1.164 338 Y HN 0.606 nan 8.280 nan 0.000 0.458 339 N N 7.103 125.273 118.700 -0.884 0.000 2.437 339 N HA 0.188 4.928 4.740 0.000 0.000 0.243 339 N C 0.902 175.999 175.510 -0.688 0.000 1.041 339 N CA 0.238 52.936 53.050 -0.587 0.000 0.940 339 N CB 0.570 38.913 38.487 -0.241 0.000 1.133 339 N HN 0.919 nan 8.380 nan 0.000 0.506 340 I N 1.792 122.091 120.570 -0.451 0.000 2.614 340 I HA -0.178 3.992 4.170 0.000 0.000 0.258 340 I C 1.836 177.868 176.117 -0.141 0.000 1.189 340 I CA 0.754 61.890 61.300 -0.274 0.000 1.462 340 I CB 0.141 38.138 38.000 -0.006 0.000 1.092 340 I HN 0.535 nan 8.210 nan 0.000 0.442 341 E N 1.076 121.214 120.200 -0.103 0.000 2.016 341 E HA -0.218 4.132 4.350 0.000 0.000 0.190 341 E C 2.022 178.590 176.600 -0.054 0.000 0.985 341 E CA 1.212 57.586 56.400 -0.043 0.000 0.802 341 E CB -0.043 29.653 29.700 -0.006 0.000 0.762 341 E HN 0.444 nan 8.360 nan 0.000 0.448 342 E N 0.398 120.551 120.200 -0.078 0.000 2.160 342 E HA -0.186 4.164 4.350 0.000 0.000 0.195 342 E C 1.594 178.158 176.600 -0.060 0.000 0.991 342 E CA 1.410 57.775 56.400 -0.059 0.000 0.810 342 E CB 0.142 29.805 29.700 -0.061 0.000 0.742 342 E HN 0.286 nan 8.360 nan 0.000 0.466 343 E N -1.570 118.564 120.200 -0.110 0.000 2.538 343 E HA 0.316 4.666 4.350 0.000 0.000 0.188 343 E C 0.722 177.327 176.600 0.008 0.000 1.014 343 E CA 0.666 57.038 56.400 -0.047 0.000 1.140 343 E CB 0.649 30.315 29.700 -0.055 0.000 1.262 343 E HN 0.069 nan 8.360 nan 0.000 0.488 344 E N 0.000 120.194 120.200 -0.010 0.000 2.725 344 E HA 0.000 4.350 4.350 0.000 0.000 0.291 344 E CA 0.000 nan 56.400 nan 0.000 0.976 344 E CB 0.000 nan 29.700 nan 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440