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 3c22_1_B DATA FIRST_RESID 198 DATA SEQUENCE GWKYFKGNFY YFSLIPKTWY SAEQFcVSRN SHLTSVTSES EQEFLYKTAG DATA SEQUENCE GLIYWIGLTK AGMEGDWSWV DDTPFNKVQS ARFWIPGEPN NAGNNEHcGN DATA SEQUENCE IKAPSLQAWN DAPcDKTFLF IcKRPYVP 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 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 198 G C 0.000 175.025 174.900 0.209 0.000 0.946 198 G CA 0.000 45.214 45.100 0.190 0.000 0.502 199 W N 1.706 123.155 121.300 0.247 0.000 2.251 199 W HA 0.623 5.283 4.660 -0.001 0.000 0.329 199 W C 0.682 177.496 176.519 0.491 0.000 1.234 199 W CA -0.347 57.231 57.345 0.388 0.000 1.228 199 W CB 1.248 30.880 29.460 0.287 0.000 1.135 199 W HN 0.275 nan 8.180 nan 0.000 0.576 200 K N 2.193 123.091 120.400 0.830 0.000 2.207 200 K HA 0.389 4.708 4.320 -0.001 0.000 0.255 200 K C -1.503 175.582 176.600 0.809 0.000 0.941 200 K CA -1.134 55.580 56.287 0.712 0.000 0.825 200 K CB 2.033 34.876 32.500 0.573 0.000 1.119 200 K HN 0.466 nan 8.250 nan 0.000 0.430 201 Y N 2.347 122.858 120.300 0.350 0.000 2.360 201 Y HA 0.491 5.040 4.550 -0.002 0.000 0.337 201 Y C -1.374 174.487 175.900 -0.065 0.000 1.039 201 Y CA -0.875 57.203 58.100 -0.036 0.000 1.109 201 Y CB 0.881 39.141 38.460 -0.334 0.000 1.201 201 Y HN 0.608 nan 8.280 nan 0.000 0.458 202 F N 6.452 125.804 119.950 -0.996 0.000 2.689 202 F HA 0.314 4.841 4.527 0.000 0.000 0.332 202 F C -0.729 174.562 175.800 -0.849 0.000 1.209 202 F CA -1.144 56.246 58.000 -1.016 0.000 1.028 202 F CB 0.940 38.955 39.000 -1.641 0.000 1.291 202 F HN 0.631 nan 8.300 nan 0.000 0.500 203 K N 4.990 124.577 120.400 -1.356 0.000 3.257 203 K HA -0.191 4.129 4.320 -0.001 0.000 0.270 203 K C 0.802 177.058 176.600 -0.573 0.000 0.984 203 K CA 1.016 56.725 56.287 -0.963 0.000 0.739 203 K CB -1.543 30.243 32.500 -1.191 0.000 1.351 203 K HN 1.510 nan 8.250 nan 0.000 0.463 204 G N -0.620 107.839 108.800 -0.567 0.000 2.176 204 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.253 204 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.253 204 G C -0.182 174.672 174.900 -0.077 0.000 0.979 204 G CA 0.294 45.319 45.100 -0.125 0.000 0.641 204 G HN 0.466 nan 8.290 nan 0.000 0.530 205 N N -0.756 117.770 118.700 -0.289 0.000 2.262 205 N HA 0.660 5.399 4.740 -0.001 0.000 0.295 205 N C -1.168 174.257 175.510 -0.143 0.000 1.161 205 N CA -0.473 52.489 53.050 -0.147 0.000 0.767 205 N CB 1.477 39.818 38.487 -0.243 0.000 1.499 205 N HN 0.018 nan 8.380 nan 0.000 0.476 206 F N 1.076 121.106 119.950 0.132 0.000 2.425 206 F HA 0.441 4.968 4.527 -0.000 0.000 0.331 206 F C -0.366 175.688 175.800 0.424 0.000 1.085 206 F CA -0.374 57.870 58.000 0.408 0.000 1.028 206 F CB 0.937 40.137 39.000 0.333 0.000 1.177 206 F HN 0.314 nan 8.300 nan 0.000 0.487 207 Y N 1.567 122.434 120.300 0.945 0.000 2.406 207 Y HA 0.327 4.876 4.550 -0.001 0.000 0.340 207 Y C -1.211 174.920 175.900 0.385 0.000 0.975 207 Y CA -1.320 57.152 58.100 0.620 0.000 1.056 207 Y CB 1.453 40.230 38.460 0.528 0.000 1.210 207 Y HN 0.449 nan 8.280 nan 0.000 0.448 208 Y N 3.842 124.019 120.300 -0.206 0.000 2.334 208 Y HA 0.567 5.117 4.550 -0.001 0.000 0.336 208 Y C -1.659 173.991 175.900 -0.418 0.000 0.960 208 Y CA -1.462 56.253 58.100 -0.642 0.000 1.164 208 Y CB 0.437 38.002 38.460 -1.493 0.000 1.155 208 Y HN 0.506 nan 8.280 nan 0.000 0.478 209 F N 4.981 124.557 119.950 -0.623 0.000 2.350 209 F HA 0.277 4.803 4.527 -0.001 0.000 0.365 209 F C 0.748 176.125 175.800 -0.705 0.000 1.122 209 F CA -0.561 57.116 58.000 -0.540 0.000 1.139 209 F CB 0.730 39.434 39.000 -0.493 0.000 1.220 209 F HN 0.523 nan 8.300 nan 0.000 0.499 210 S N 3.667 119.019 115.700 -0.580 0.000 2.584 210 S HA 0.309 4.778 4.470 -0.001 0.000 0.270 210 S C 0.757 175.124 174.600 -0.388 0.000 1.346 210 S CA -0.598 57.139 58.200 -0.772 0.000 1.018 210 S CB 0.855 63.172 63.200 -1.470 0.000 0.899 210 S HN 0.665 nan 8.310 nan 0.000 0.542 211 L N 0.410 121.447 121.223 -0.310 0.000 2.556 211 L HA 0.421 4.760 4.340 -0.001 0.000 0.226 211 L C 0.027 176.823 176.870 -0.123 0.000 1.089 211 L CA 0.193 54.932 54.840 -0.167 0.000 0.864 211 L CB -0.212 41.777 42.059 -0.116 0.000 1.067 211 L HN 0.576 nan 8.230 nan 0.000 0.477 212 I N 1.168 121.662 120.570 -0.128 0.000 2.493 212 I HA 0.346 4.516 4.170 -0.001 0.000 0.298 212 I C -2.381 173.758 176.117 0.035 0.000 0.998 212 I CA -2.059 59.219 61.300 -0.037 0.000 1.137 212 I CB 2.236 40.238 38.000 0.003 0.000 1.310 212 I HN -0.243 nan 8.210 nan 0.000 0.445 213 P HA 0.422 nan 4.420 nan 0.000 0.284 213 P C -1.404 176.029 177.300 0.222 0.000 1.258 213 P CA -0.619 62.575 63.100 0.157 0.000 0.824 213 P CB 1.529 33.254 31.700 0.042 0.000 1.038 214 K N -0.250 120.350 120.400 0.334 0.000 2.533 214 K HA 0.416 4.736 4.320 -0.001 0.000 0.272 214 K C 0.006 176.821 176.600 0.358 0.000 0.985 214 K CA -0.701 55.721 56.287 0.226 0.000 0.876 214 K CB 1.602 34.127 32.500 0.041 0.000 1.452 214 K HN 0.462 nan 8.250 nan 0.000 0.439 215 T N -2.244 112.460 114.554 0.249 0.000 2.795 215 T HA -0.051 4.299 4.350 -0.001 0.000 0.314 215 T C 0.990 175.744 174.700 0.089 0.000 1.069 215 T CA -0.173 62.114 62.100 0.313 0.000 1.071 215 T CB 0.414 69.400 68.868 0.197 0.000 0.988 215 T HN 0.778 nan 8.240 nan 0.000 0.543 216 W N 0.692 121.721 121.300 -0.452 0.000 2.318 216 W HA -0.199 4.460 4.660 -0.001 0.000 0.313 216 W C 2.163 178.461 176.519 -0.369 0.000 1.221 216 W CA 1.427 58.201 57.345 -0.953 0.000 1.266 216 W CB -0.493 28.250 29.460 -1.196 0.000 1.150 216 W HN 0.846 nan 8.180 nan 0.000 0.496 217 Y N 0.466 120.782 120.300 0.026 0.000 2.286 217 Y HA -0.077 4.473 4.550 -0.001 0.000 0.293 217 Y C 2.559 178.365 175.900 -0.157 0.000 1.124 217 Y CA 2.047 60.141 58.100 -0.011 0.000 1.178 217 Y CB -0.765 37.789 38.460 0.158 0.000 1.010 217 Y HN -0.186 nan 8.280 nan 0.000 0.536 218 S N 0.328 115.902 115.700 -0.210 0.000 2.382 218 S HA -0.208 4.262 4.470 -0.001 0.000 0.228 218 S C 2.269 176.614 174.600 -0.424 0.000 1.027 218 S CA 1.068 59.108 58.200 -0.265 0.000 0.991 218 S CB -0.724 62.429 63.200 -0.077 0.000 0.823 218 S HN 0.618 nan 8.310 nan 0.000 0.469 219 A N 1.541 124.016 122.820 -0.576 0.000 1.877 219 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 219 A C 2.048 179.148 177.584 -0.806 0.000 1.186 219 A CA 1.934 53.340 52.037 -1.052 0.000 0.620 219 A CB -0.706 17.687 19.000 -1.013 0.000 0.822 219 A HN 0.474 nan 8.150 nan 0.000 0.443 220 E N -0.007 119.728 120.200 -0.775 0.000 2.085 220 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 220 E C 2.133 178.460 176.600 -0.455 0.000 0.994 220 E CA 1.778 57.802 56.400 -0.626 0.000 0.801 220 E CB -0.322 28.921 29.700 -0.762 0.000 0.743 220 E HN 0.589 nan 8.360 nan 0.000 0.453 221 Q N -0.644 118.809 119.800 -0.579 0.000 2.096 221 Q HA -0.186 4.153 4.340 -0.001 0.000 0.204 221 Q C 2.221 178.083 176.000 -0.230 0.000 0.982 221 Q CA 1.650 57.207 55.803 -0.410 0.000 0.850 221 Q CB -0.494 27.986 28.738 -0.431 0.000 0.901 221 Q HN 0.440 nan 8.270 nan 0.000 0.422 222 F N 0.707 120.449 119.950 -0.347 0.000 2.102 222 F HA -0.254 4.272 4.527 -0.001 0.000 0.298 222 F C 2.415 178.119 175.800 -0.161 0.000 1.105 222 F CA 1.338 59.206 58.000 -0.221 0.000 1.239 222 F CB -0.313 38.557 39.000 -0.217 0.000 0.991 222 F HN 0.060 nan 8.300 nan 0.000 0.474 223 c N -0.244 118.389 118.600 0.055 0.000 2.413 223 c HA -0.177 4.393 4.570 -0.001 0.000 0.276 223 c C 2.812 176.821 174.090 -0.135 0.000 1.236 223 c CA 1.091 57.442 56.329 0.036 0.000 1.735 223 c CB -1.312 41.237 42.510 0.065 0.000 2.031 223 c HN 0.433 nan 8.230 nan 0.000 0.474 224 V N 1.980 121.773 119.914 -0.202 0.000 2.392 224 V HA -0.208 3.912 4.120 -0.001 0.000 0.249 224 V C 2.625 178.587 176.094 -0.221 0.000 1.059 224 V CA 2.506 64.663 62.300 -0.238 0.000 1.051 224 V CB -0.920 30.783 31.823 -0.200 0.000 0.658 224 V HN 0.794 nan 8.190 nan 0.000 0.455 225 S N 0.070 115.617 115.700 -0.255 0.000 2.507 225 S HA -0.108 4.362 4.470 -0.001 0.000 0.235 225 S C 1.534 175.959 174.600 -0.290 0.000 0.988 225 S CA 0.681 58.719 58.200 -0.269 0.000 0.944 225 S CB -0.191 62.817 63.200 -0.320 0.000 0.762 225 S HN 0.527 nan 8.310 nan 0.000 0.526 226 R N 1.726 122.051 120.500 -0.291 0.000 2.633 226 R HA 0.317 4.656 4.340 -0.001 0.000 0.348 226 R C 0.150 176.365 176.300 -0.142 0.000 1.100 226 R CA 0.024 56.006 56.100 -0.197 0.000 1.068 226 R CB -1.547 28.682 30.300 -0.118 0.000 1.351 226 R HN 0.706 nan 8.270 nan 0.000 0.575 227 N N 1.289 119.887 118.700 -0.169 0.000 2.735 227 N HA -0.213 4.527 4.740 -0.001 0.000 0.248 227 N C -0.826 174.588 175.510 -0.159 0.000 1.083 227 N CA 0.744 53.691 53.050 -0.170 0.000 0.703 227 N CB -0.310 38.075 38.487 -0.169 0.000 1.005 227 N HN 0.471 nan 8.380 nan 0.000 0.550 228 S N -1.039 114.569 115.700 -0.154 0.000 2.776 228 S HA 0.630 5.099 4.470 -0.001 0.000 0.292 228 S C -1.210 173.261 174.600 -0.215 0.000 1.187 228 S CA -0.894 57.265 58.200 -0.070 0.000 0.834 228 S CB 2.541 65.871 63.200 0.215 0.000 1.199 228 S HN 0.274 nan 8.310 nan 0.000 0.514 229 H N -0.569 118.544 119.070 0.071 0.000 2.928 229 H HA 0.478 5.033 4.556 -0.001 0.000 0.371 229 H C -0.727 174.632 175.328 0.051 0.000 1.186 229 H CA -0.698 55.370 56.048 0.034 0.000 1.134 229 H CB 1.399 31.189 29.762 0.047 0.000 1.824 229 H HN 0.555 nan 8.280 nan 0.000 0.554 230 L N 1.348 122.653 121.223 0.136 0.000 2.559 230 L HA -0.052 4.288 4.340 -0.001 0.000 0.282 230 L C 1.271 178.243 176.870 0.170 0.000 1.232 230 L CA 0.608 55.511 54.840 0.105 0.000 0.885 230 L CB 0.195 42.218 42.059 -0.061 0.000 1.131 230 L HN 0.513 nan 8.230 nan 0.000 0.498 231 T N 2.368 117.014 114.554 0.154 0.000 2.940 231 T HA 0.123 4.473 4.350 -0.001 0.000 0.309 231 T C 0.433 175.127 174.700 -0.010 0.000 1.056 231 T CA -0.604 61.556 62.100 0.099 0.000 1.137 231 T CB 0.328 69.294 68.868 0.163 0.000 0.976 231 T HN 0.756 nan 8.240 nan 0.000 0.547 232 S N 3.069 118.619 115.700 -0.249 0.000 2.669 232 S HA 0.677 5.147 4.470 -0.001 0.000 0.270 232 S C -0.572 173.575 174.600 -0.755 0.000 1.225 232 S CA -0.867 56.745 58.200 -0.980 0.000 0.991 232 S CB 1.342 63.949 63.200 -0.988 0.000 0.987 232 S HN 0.565 nan 8.310 nan 0.000 0.552 233 V N 1.373 120.646 119.914 -1.068 0.000 2.524 233 V HA 0.501 4.621 4.120 -0.001 0.000 0.297 233 V C 0.466 176.485 176.094 -0.124 0.000 1.035 233 V CA -0.218 61.906 62.300 -0.293 0.000 0.867 233 V CB 1.393 33.252 31.823 0.060 0.000 1.004 233 V HN 1.195 nan 8.190 nan 0.000 0.426 234 T N -1.126 113.402 114.554 -0.042 0.000 3.058 234 T HA 0.351 4.701 4.350 -0.001 0.000 0.278 234 T C 0.335 175.128 174.700 0.154 0.000 0.974 234 T CA 0.371 62.510 62.100 0.065 0.000 0.893 234 T CB 0.308 69.173 68.868 -0.006 0.000 1.138 234 T HN 0.874 nan 8.240 nan 0.000 0.529 235 S N -0.405 115.388 115.700 0.155 0.000 2.588 235 S HA 0.461 4.930 4.470 -0.001 0.000 0.269 235 S C 0.275 175.022 174.600 0.246 0.000 1.157 235 S CA -0.880 57.453 58.200 0.221 0.000 0.824 235 S CB 1.677 64.971 63.200 0.158 0.000 1.126 235 S HN 0.038 nan 8.310 nan 0.000 0.464 236 E N 1.222 121.623 120.200 0.335 0.000 2.085 236 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 236 E C 2.045 178.726 176.600 0.134 0.000 0.994 236 E CA 1.770 58.348 56.400 0.297 0.000 0.801 236 E CB -0.244 29.603 29.700 0.245 0.000 0.743 236 E HN 0.790 nan 8.360 nan 0.000 0.453 237 S N 0.695 116.478 115.700 0.139 0.000 2.402 237 S HA -0.202 4.268 4.470 -0.001 0.000 0.229 237 S C 1.974 176.595 174.600 0.035 0.000 1.021 237 S CA 1.229 59.514 58.200 0.141 0.000 0.974 237 S CB -0.100 63.263 63.200 0.270 0.000 0.800 237 S HN 0.261 nan 8.310 nan 0.000 0.484 238 E N 1.098 121.347 120.200 0.081 0.000 2.046 238 E HA -0.203 4.147 4.350 -0.001 0.000 0.190 238 E C 2.292 178.791 176.600 -0.168 0.000 0.982 238 E CA 1.002 57.365 56.400 -0.061 0.000 0.800 238 E CB -0.258 29.526 29.700 0.141 0.000 0.756 238 E HN 0.560 nan 8.360 nan 0.000 0.449 239 Q N 1.059 120.754 119.800 -0.175 0.000 2.096 239 Q HA -0.251 4.089 4.340 -0.001 0.000 0.208 239 Q C 1.811 177.738 176.000 -0.121 0.000 0.993 239 Q CA 2.405 58.093 55.803 -0.191 0.000 0.862 239 Q CB -0.048 28.431 28.738 -0.431 0.000 0.915 239 Q HN 0.350 nan 8.270 nan 0.000 0.416 240 E N -0.899 119.200 120.200 -0.168 0.000 2.077 240 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 240 E C 1.810 178.027 176.600 -0.639 0.000 0.989 240 E CA 1.083 57.207 56.400 -0.460 0.000 0.800 240 E CB -0.342 29.214 29.700 -0.241 0.000 0.746 240 E HN 0.489 nan 8.360 nan 0.000 0.452 241 F N 1.611 121.157 119.950 -0.673 0.000 2.095 241 F HA -0.220 4.307 4.527 0.000 0.000 0.298 241 F C 1.959 177.414 175.800 -0.575 0.000 1.104 241 F CA 1.289 58.819 58.000 -0.783 0.000 1.232 241 F CB -0.094 38.038 39.000 -1.447 0.000 0.987 241 F HN -0.093 nan 8.300 nan 0.000 0.475 242 L N -0.354 120.496 121.223 -0.621 0.000 2.027 242 L HA -0.231 4.108 4.340 -0.001 0.000 0.206 242 L C 2.621 179.321 176.870 -0.283 0.000 1.074 242 L CA 1.815 56.388 54.840 -0.445 0.000 0.745 242 L CB -1.220 40.735 42.059 -0.174 0.000 0.898 242 L HN 0.450 nan 8.230 nan 0.000 0.433 243 Y N -0.139 120.034 120.300 -0.211 0.000 2.314 243 Y HA -0.064 4.486 4.550 -0.000 0.000 0.293 243 Y C 2.264 178.054 175.900 -0.183 0.000 1.129 243 Y CA 0.570 58.589 58.100 -0.135 0.000 1.201 243 Y CB -0.723 37.691 38.460 -0.078 0.000 0.999 243 Y HN -0.070 nan 8.280 nan 0.000 0.541 244 K N 0.252 120.268 120.400 -0.639 0.000 2.026 244 K HA -0.094 4.226 4.320 -0.001 0.000 0.208 244 K C 1.981 178.336 176.600 -0.407 0.000 1.048 244 K CA 2.021 58.028 56.287 -0.468 0.000 0.929 244 K CB -0.343 31.834 32.500 -0.539 0.000 0.713 244 K HN 0.345 nan 8.250 nan 0.000 0.439 245 T N 0.954 115.128 114.554 -0.633 0.000 2.867 245 T HA -0.075 4.275 4.350 -0.001 0.000 0.268 245 T C 1.881 176.171 174.700 -0.683 0.000 1.057 245 T CA 1.090 62.702 62.100 -0.814 0.000 1.136 245 T CB -0.150 67.869 68.868 -1.414 0.000 0.874 245 T HN 0.284 nan 8.240 nan 0.000 0.466 246 A N 0.948 123.537 122.820 -0.385 0.000 2.125 246 A HA 0.330 4.649 4.320 -0.001 0.000 0.219 246 A C 2.090 179.709 177.584 0.058 0.000 1.156 246 A CA 1.142 53.132 52.037 -0.077 0.000 0.671 246 A CB -1.247 17.828 19.000 0.126 0.000 0.794 246 A HN 0.759 nan 8.150 nan 0.000 0.459 247 G N -1.916 106.855 108.800 -0.049 0.000 2.321 247 G HA2 0.096 4.056 3.960 -0.001 0.000 0.287 247 G HA3 0.096 4.056 3.960 -0.001 0.000 0.287 247 G C 1.488 176.408 174.900 0.033 0.000 1.018 247 G CA 0.983 46.071 45.100 -0.019 0.000 0.855 247 G HN 2.105 nan 8.290 nan 0.000 0.507 248 G N -2.226 106.613 108.800 0.066 0.000 2.162 248 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.260 248 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.260 248 G C 0.424 175.350 174.900 0.044 0.000 0.976 248 G CA 0.711 45.840 45.100 0.049 0.000 0.655 248 G HN 1.314 nan 8.290 nan 0.000 0.533 249 L N 0.191 121.465 121.223 0.086 0.000 2.375 249 L HA 0.649 4.989 4.340 -0.001 0.000 0.268 249 L C 0.956 177.823 176.870 -0.006 0.000 1.058 249 L CA -1.243 53.596 54.840 -0.001 0.000 0.803 249 L CB 1.295 43.307 42.059 -0.079 0.000 1.212 249 L HN 0.004 nan 8.230 nan 0.000 0.451 250 I N 1.176 121.639 120.570 -0.177 0.000 2.342 250 I HA 0.230 4.400 4.170 -0.001 0.000 0.291 250 I C -1.074 174.806 176.117 -0.395 0.000 1.010 250 I CA -0.148 61.008 61.300 -0.241 0.000 1.308 250 I CB 0.531 38.305 38.000 -0.376 0.000 1.400 250 I HN 0.357 nan 8.210 nan 0.000 0.488 251 Y N 3.825 124.023 120.300 -0.170 0.000 2.391 251 Y HA 0.284 4.834 4.550 -0.000 0.000 0.341 251 Y C -0.452 175.441 175.900 -0.011 0.000 0.965 251 Y CA -0.737 57.328 58.100 -0.058 0.000 1.067 251 Y CB 1.338 39.798 38.460 0.001 0.000 1.199 251 Y HN 0.498 nan 8.280 nan 0.000 0.450 252 W N 5.783 127.234 121.300 0.251 0.000 2.314 252 W HA 0.288 4.947 4.660 -0.001 0.000 0.339 252 W C 0.328 176.989 176.519 0.235 0.000 1.293 252 W CA -0.185 57.325 57.345 0.274 0.000 1.288 252 W CB 0.332 29.990 29.460 0.330 0.000 1.186 252 W HN 0.387 nan 8.180 nan 0.000 0.566 253 I N -0.443 120.460 120.570 0.555 0.000 3.436 253 I HA 0.746 4.916 4.170 -0.001 0.000 0.300 253 I C 1.151 177.579 176.117 0.518 0.000 1.131 253 I CA -1.220 60.306 61.300 0.377 0.000 1.001 253 I CB 1.177 39.303 38.000 0.211 0.000 1.305 253 I HN 0.471 nan 8.210 nan 0.000 0.494 254 G N 1.635 110.740 108.800 0.508 0.000 3.061 254 G HA2 0.221 4.180 3.960 -0.001 0.000 0.208 254 G HA3 0.221 4.180 3.960 -0.001 0.000 0.208 254 G C 0.400 175.750 174.900 0.751 0.000 1.175 254 G CA -0.185 45.307 45.100 0.653 0.000 0.812 254 G HN 0.367 nan 8.290 nan 0.000 0.523 255 L N 1.074 122.575 121.223 0.462 0.000 2.360 255 L HA 0.459 4.798 4.340 -0.001 0.000 0.276 255 L C 0.482 177.424 176.870 0.120 0.000 1.121 255 L CA 0.090 54.928 54.840 -0.003 0.000 0.845 255 L CB 1.392 43.239 42.059 -0.354 0.000 1.143 255 L HN 0.056 nan 8.230 nan 0.000 0.452 256 T N 2.908 117.480 114.554 0.030 0.000 2.802 256 T HA 0.325 4.674 4.350 -0.001 0.000 0.311 256 T C -0.917 173.548 174.700 -0.391 0.000 1.405 256 T CA -0.846 61.084 62.100 -0.282 0.000 1.016 256 T CB 1.350 69.769 68.868 -0.749 0.000 1.352 256 T HN 0.449 nan 8.240 nan 0.000 0.498 257 K N 1.132 121.146 120.400 -0.645 0.000 2.154 257 K HA 0.762 5.082 4.320 -0.001 0.000 0.264 257 K C -0.616 175.717 176.600 -0.445 0.000 1.008 257 K CA -0.658 55.192 56.287 -0.729 0.000 0.937 257 K CB 1.316 33.309 32.500 -0.844 0.000 1.002 257 K HN 0.676 nan 8.250 nan 0.000 0.469 258 A N 0.975 123.567 122.820 -0.380 0.000 2.547 258 A HA 0.734 5.053 4.320 -0.001 0.000 0.297 258 A C -0.442 177.017 177.584 -0.208 0.000 1.056 258 A CA -0.078 51.814 52.037 -0.241 0.000 0.688 258 A CB 1.529 20.436 19.000 -0.156 0.000 1.282 258 A HN 0.823 nan 8.150 nan 0.000 0.400 259 G N 0.484 109.185 108.800 -0.165 0.000 2.746 259 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.685 259 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.685 259 G C 0.590 175.398 174.900 -0.153 0.000 1.350 259 G CA 0.001 45.022 45.100 -0.132 0.000 0.837 259 G HN 1.185 nan 8.290 nan 0.000 0.564 260 M N -0.144 119.385 119.600 -0.117 0.000 2.229 260 M HA -0.019 4.461 4.480 -0.001 0.000 0.264 260 M C 2.124 178.350 176.300 -0.122 0.000 1.063 260 M CA 2.083 57.314 55.300 -0.115 0.000 1.114 260 M CB -0.303 32.248 32.600 -0.082 0.000 1.387 260 M HN 0.634 nan 8.290 nan 0.000 0.420 261 E N 0.468 120.601 120.200 -0.112 0.000 2.427 261 E HA 0.043 4.392 4.350 -0.001 0.000 0.196 261 E C 1.086 177.591 176.600 -0.157 0.000 1.028 261 E CA 0.688 57.025 56.400 -0.105 0.000 0.864 261 E CB -0.142 29.516 29.700 -0.070 0.000 0.813 261 E HN 0.631 nan 8.360 nan 0.000 0.514 262 G N 1.802 110.469 108.800 -0.222 0.000 2.246 262 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.273 262 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.273 262 G C -0.720 173.923 174.900 -0.428 0.000 1.055 262 G CA 0.142 45.033 45.100 -0.348 0.000 0.851 262 G HN 0.148 nan 8.290 nan 0.000 0.500 263 D N -0.656 119.559 120.400 -0.309 0.000 2.399 263 D HA 0.277 4.916 4.640 -0.001 0.000 0.241 263 D C 0.967 176.981 176.300 -0.475 0.000 1.133 263 D CA 0.127 53.965 54.000 -0.270 0.000 0.890 263 D CB 0.471 41.205 40.800 -0.110 0.000 1.201 263 D HN 0.353 nan 8.370 nan 0.000 0.432 264 W N 0.991 122.019 121.300 -0.454 0.000 2.150 264 W HA 0.255 4.915 4.660 -0.001 0.000 0.341 264 W C 0.968 176.914 176.519 -0.954 0.000 1.276 264 W CA -0.062 56.808 57.345 -0.792 0.000 1.238 264 W CB 0.554 29.368 29.460 -1.076 0.000 1.128 264 W HN 0.258 nan 8.180 nan 0.000 0.581 265 S N 0.586 115.986 115.700 -0.500 0.000 2.625 265 S HA 0.617 5.086 4.470 -0.001 0.000 0.271 265 S C -1.774 172.690 174.600 -0.227 0.000 1.161 265 S CA -1.315 56.733 58.200 -0.253 0.000 0.820 265 S CB 1.067 64.216 63.200 -0.085 0.000 1.137 265 S HN 0.464 nan 8.310 nan 0.000 0.470 266 W N 0.673 122.103 121.300 0.217 0.000 2.475 266 W HA 0.580 5.240 4.660 0.000 0.000 0.317 266 W C 1.234 177.829 176.519 0.128 0.000 1.046 266 W CA -0.890 56.572 57.345 0.195 0.000 1.215 266 W CB 1.900 31.478 29.460 0.197 0.000 1.335 266 W HN 0.615 nan 8.180 nan 0.000 0.471 267 V N 3.100 123.271 119.914 0.428 0.000 2.720 267 V HA -0.258 3.862 4.120 -0.001 0.000 0.256 267 V C 1.611 177.653 176.094 -0.087 0.000 1.082 267 V CA 2.575 65.021 62.300 0.244 0.000 1.101 267 V CB -0.359 31.698 31.823 0.391 0.000 0.693 267 V HN 0.706 nan 8.190 nan 0.000 0.479 268 D N -1.891 118.442 120.400 -0.112 0.000 2.336 268 D HA -0.026 4.614 4.640 -0.001 0.000 0.229 268 D C 0.738 176.979 176.300 -0.100 0.000 1.061 268 D CA 0.698 54.465 54.000 -0.389 0.000 0.875 268 D CB -0.207 40.501 40.800 -0.154 0.000 0.904 268 D HN 0.509 nan 8.370 nan 0.000 0.525 269 D N -1.176 119.255 120.400 0.053 0.000 3.006 269 D HA -0.145 4.494 4.640 -0.001 0.000 0.205 269 D C -0.567 175.831 176.300 0.164 0.000 1.075 269 D CA 1.021 55.089 54.000 0.113 0.000 1.000 269 D CB -2.194 38.644 40.800 0.063 0.000 1.097 269 D HN 0.276 nan 8.370 nan 0.000 0.426 270 T N 2.573 117.236 114.554 0.183 0.000 2.822 270 T HA 0.203 4.553 4.350 -0.001 0.000 0.288 270 T C -2.228 172.704 174.700 0.386 0.000 0.991 270 T CA -0.398 61.821 62.100 0.198 0.000 1.176 270 T CB 0.830 69.714 68.868 0.027 0.000 0.951 270 T HN -0.032 nan 8.240 nan 0.000 0.526 271 P HA 0.059 nan 4.420 nan 0.000 0.262 271 P C -0.536 177.046 177.300 0.470 0.000 1.182 271 P CA -0.194 63.099 63.100 0.321 0.000 0.761 271 P CB 0.199 32.025 31.700 0.210 0.000 0.795 272 F N 3.918 124.058 119.950 0.317 0.000 2.424 272 F HA 0.262 4.789 4.527 -0.000 0.000 0.356 272 F C 0.591 176.554 175.800 0.272 0.000 1.110 272 F CA -0.394 57.789 58.000 0.306 0.000 1.161 272 F CB 0.360 39.397 39.000 0.062 0.000 1.115 272 F HN 0.166 nan 8.300 nan 0.000 0.507 273 N N 6.571 125.166 118.700 -0.175 0.000 2.589 273 N HA 0.121 4.861 4.740 -0.001 0.000 0.232 273 N C 0.673 176.086 175.510 -0.162 0.000 1.015 273 N CA -0.048 52.969 53.050 -0.054 0.000 0.931 273 N CB 0.794 39.289 38.487 0.013 0.000 1.150 273 N HN 0.749 nan 8.380 nan 0.000 0.512 274 K N 1.438 121.910 120.400 0.119 0.000 2.032 274 K HA -0.104 4.216 4.320 -0.001 0.000 0.209 274 K C 1.471 178.165 176.600 0.156 0.000 1.048 274 K CA 1.290 57.747 56.287 0.284 0.000 0.927 274 K CB 0.166 32.865 32.500 0.331 0.000 0.712 274 K HN 0.272 nan 8.250 nan 0.000 0.441 275 V N 1.449 121.416 119.914 0.090 0.000 2.307 275 V HA -0.204 3.916 4.120 -0.001 0.000 0.245 275 V C 2.213 178.299 176.094 -0.012 0.000 1.045 275 V CA 1.589 63.916 62.300 0.046 0.000 1.024 275 V CB -0.323 31.523 31.823 0.039 0.000 0.651 275 V HN 0.325 nan 8.190 nan 0.000 0.449 276 Q N 0.147 119.929 119.800 -0.030 0.000 2.389 276 Q HA -0.013 4.326 4.340 -0.001 0.000 0.204 276 Q C 2.328 178.208 176.000 -0.201 0.000 0.944 276 Q CA 1.365 57.116 55.803 -0.087 0.000 0.908 276 Q CB -0.089 28.638 28.738 -0.019 0.000 1.002 276 Q HN 0.796 nan 8.270 nan 0.000 0.493 277 S N -1.012 114.620 115.700 -0.113 0.000 2.535 277 S HA 0.250 4.719 4.470 -0.001 0.000 0.214 277 S C 1.906 176.426 174.600 -0.133 0.000 0.980 277 S CA 0.355 58.504 58.200 -0.085 0.000 0.907 277 S CB 0.258 63.542 63.200 0.140 0.000 0.790 277 S HN 0.244 nan 8.310 nan 0.000 0.510 278 A N 3.769 126.565 122.820 -0.039 0.000 1.948 278 A HA -0.180 4.140 4.320 -0.001 0.000 0.220 278 A C 2.310 179.876 177.584 -0.031 0.000 1.177 278 A CA 1.593 53.687 52.037 0.095 0.000 0.636 278 A CB -0.826 18.202 19.000 0.047 0.000 0.815 278 A HN 0.782 nan 8.150 nan 0.000 0.449 279 R N -2.061 118.248 120.500 -0.318 0.000 2.339 279 R HA 0.022 4.361 4.340 -0.001 0.000 0.199 279 R C 0.574 176.622 176.300 -0.420 0.000 1.018 279 R CA 1.138 57.008 56.100 -0.383 0.000 1.036 279 R CB -0.376 29.611 30.300 -0.521 0.000 0.899 279 R HN 0.400 nan 8.270 nan 0.000 0.473 280 F N -0.635 119.031 119.950 -0.474 0.000 2.731 280 F HA 0.312 4.838 4.527 -0.001 0.000 0.298 280 F C 0.165 175.339 175.800 -1.043 0.000 1.106 280 F CA -1.465 55.941 58.000 -0.990 0.000 1.329 280 F CB -0.111 37.782 39.000 -1.845 0.000 1.100 280 F HN -0.063 nan 8.300 nan 0.000 0.592 281 W N 1.254 122.367 121.300 -0.311 0.000 2.272 281 W HA 0.416 5.076 4.660 -0.000 0.000 0.318 281 W C 0.308 176.786 176.519 -0.070 0.000 1.255 281 W CA -0.736 56.558 57.345 -0.085 0.000 1.200 281 W CB 0.226 29.693 29.460 0.010 0.000 1.170 281 W HN -0.270 nan 8.180 nan 0.000 0.549 282 I N 5.477 126.197 120.570 0.249 0.000 2.826 282 I HA -0.111 4.058 4.170 -0.001 0.000 0.295 282 I C -1.634 174.561 176.117 0.130 0.000 1.213 282 I CA -1.231 60.152 61.300 0.138 0.000 1.436 282 I CB 0.005 38.081 38.000 0.128 0.000 1.348 282 I HN 0.018 nan 8.210 nan 0.000 0.570 283 P HA -0.037 nan 4.420 nan 0.000 0.260 283 P C 0.742 178.060 177.300 0.030 0.000 1.172 283 P CA 0.947 64.070 63.100 0.039 0.000 0.760 283 P CB 0.464 32.174 31.700 0.016 0.000 0.773 284 G N 1.535 110.340 108.800 0.009 0.000 2.199 284 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.254 284 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.254 284 G C 0.033 174.916 174.900 -0.028 0.000 0.982 284 G CA -0.269 44.826 45.100 -0.009 0.000 0.632 284 G HN 0.518 nan 8.290 nan 0.000 0.529 285 E N 1.309 121.500 120.200 -0.015 0.000 2.222 285 E HA 0.512 4.862 4.350 -0.001 0.000 0.272 285 E C -2.408 173.907 176.600 -0.475 0.000 0.982 285 E CA -1.963 54.387 56.400 -0.084 0.000 0.842 285 E CB 1.884 31.687 29.700 0.171 0.000 1.144 285 E HN 0.241 nan 8.360 nan 0.000 0.397 286 P HA 0.133 nan 4.420 nan 0.000 0.277 286 P C 0.004 177.197 177.300 -0.178 0.000 1.240 286 P CA -0.229 62.557 63.100 -0.523 0.000 0.798 286 P CB 0.631 31.945 31.700 -0.643 0.000 0.979 287 N N 0.419 119.096 118.700 -0.038 0.000 2.160 287 N HA -0.037 4.702 4.740 -0.001 0.000 0.226 287 N C 0.270 175.795 175.510 0.026 0.000 1.256 287 N CA -0.424 52.622 53.050 -0.007 0.000 0.890 287 N CB -1.031 37.455 38.487 -0.001 0.000 1.116 287 N HN 0.181 nan 8.380 nan 0.000 0.517 288 N N 0.890 119.627 118.700 0.062 0.000 2.698 288 N HA -0.224 4.516 4.740 -0.001 0.000 0.258 288 N C -0.553 174.969 175.510 0.019 0.000 0.978 288 N CA 0.751 53.831 53.050 0.051 0.000 0.777 288 N CB -1.348 37.175 38.487 0.059 0.000 0.907 288 N HN 0.635 nan 8.380 nan 0.000 0.543 289 A N 0.325 123.160 122.820 0.025 0.000 2.548 289 A HA 0.466 4.786 4.320 -0.001 0.000 0.247 289 A C 1.742 179.329 177.584 0.005 0.000 1.067 289 A CA 0.692 52.741 52.037 0.020 0.000 0.757 289 A CB -0.389 18.631 19.000 0.034 0.000 0.996 289 A HN 1.535 nan 8.150 nan 0.000 0.504 290 G N 2.246 111.050 108.800 0.007 0.000 2.203 290 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.263 290 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.263 290 G C 0.507 175.405 174.900 -0.003 0.000 1.012 290 G CA 1.133 46.235 45.100 0.003 0.000 0.749 290 G HN 2.229 nan 8.290 nan 0.000 0.512 291 N N -1.338 117.361 118.700 -0.001 0.000 2.708 291 N HA -0.227 4.512 4.740 -0.001 0.000 0.249 291 N C 0.359 175.858 175.510 -0.018 0.000 1.097 291 N CA 1.671 54.732 53.050 0.018 0.000 0.710 291 N CB -0.974 37.535 38.487 0.036 0.000 1.032 291 N HN 0.802 nan 8.380 nan 0.000 0.551 292 N N -0.043 118.554 118.700 -0.171 0.000 2.475 292 N HA 0.148 4.887 4.740 -0.001 0.000 0.272 292 N C -1.713 173.469 175.510 -0.547 0.000 1.482 292 N CA -0.197 52.625 53.050 -0.380 0.000 0.863 292 N CB 0.573 38.990 38.487 -0.116 0.000 1.400 292 N HN 0.330 nan 8.380 nan 0.000 0.489 293 E N 0.214 120.071 120.200 -0.571 0.000 2.376 293 E HA 0.189 4.539 4.350 -0.001 0.000 0.236 293 E C -0.520 176.012 176.600 -0.114 0.000 0.962 293 E CA -0.213 56.068 56.400 -0.199 0.000 0.768 293 E CB 0.434 30.165 29.700 0.052 0.000 1.236 293 E HN 0.517 nan 8.360 nan 0.000 0.431 294 H N -0.611 118.482 119.070 0.038 0.000 2.674 294 H HA 0.250 4.806 4.556 -0.001 0.000 0.274 294 H C -0.038 175.149 175.328 -0.235 0.000 1.121 294 H CA -0.425 55.503 56.048 -0.201 0.000 1.132 294 H CB 0.633 30.223 29.762 -0.286 0.000 1.606 294 H HN 0.254 nan 8.280 nan 0.000 0.558 295 c N 0.428 119.084 118.600 0.093 0.000 2.848 295 c HA 0.796 5.366 4.570 -0.001 0.000 0.317 295 c C 0.782 175.138 174.090 0.443 0.000 1.260 295 c CA -0.754 55.534 56.329 -0.068 0.000 1.656 295 c CB 1.550 43.634 42.510 -0.710 0.000 2.174 295 c HN 0.598 nan 8.230 nan 0.000 0.479 296 G N 1.556 110.592 108.800 0.394 0.000 2.542 296 G HA2 0.672 4.632 3.960 -0.001 0.000 0.311 296 G HA3 0.672 4.632 3.960 -0.001 0.000 0.311 296 G C -1.305 173.862 174.900 0.446 0.000 1.298 296 G CA -0.365 44.912 45.100 0.294 0.000 0.973 296 G HN 0.886 nan 8.290 nan 0.000 0.487 297 N N -0.076 118.750 118.700 0.210 0.000 2.380 297 N HA 0.552 5.292 4.740 -0.001 0.000 0.290 297 N C -0.993 174.534 175.510 0.029 0.000 1.236 297 N CA -1.031 52.061 53.050 0.071 0.000 0.780 297 N CB 1.611 39.854 38.487 -0.407 0.000 1.438 297 N HN 0.352 nan 8.380 nan 0.000 0.491 298 I N 0.583 121.199 120.570 0.078 0.000 2.325 298 I HA 0.204 4.374 4.170 -0.001 0.000 0.291 298 I C 1.130 177.285 176.117 0.063 0.000 1.019 298 I CA -0.209 61.190 61.300 0.164 0.000 1.302 298 I CB 1.238 39.361 38.000 0.205 0.000 1.401 298 I HN 0.789 nan 8.210 nan 0.000 0.485 299 K N 5.211 125.643 120.400 0.053 0.000 2.418 299 K HA 0.389 4.708 4.320 -0.001 0.000 0.208 299 K C 0.444 177.044 176.600 -0.000 0.000 1.261 299 K CA 0.021 56.299 56.287 -0.015 0.000 0.874 299 K CB 0.569 33.045 32.500 -0.040 0.000 1.451 299 K HN 0.615 nan 8.250 nan 0.000 0.466 300 A N 2.584 125.397 122.820 -0.012 0.000 2.310 300 A HA 0.416 4.736 4.320 -0.001 0.000 0.299 300 A C -2.439 175.052 177.584 -0.155 0.000 1.147 300 A CA -1.560 50.437 52.037 -0.067 0.000 0.818 300 A CB 0.401 19.356 19.000 -0.075 0.000 1.096 300 A HN 0.253 nan 8.150 nan 0.000 0.495 301 P HA 0.154 nan 4.420 nan 0.000 0.230 301 P C -0.468 176.298 177.300 -0.890 0.000 1.791 301 P CA 0.469 63.351 63.100 -0.362 0.000 1.020 301 P CB 0.075 31.741 31.700 -0.056 0.000 1.977 302 S N 0.845 115.823 115.700 -1.202 0.000 2.596 302 S HA 0.329 4.799 4.470 -0.001 0.000 0.270 302 S C 0.951 175.132 174.600 -0.699 0.000 1.155 302 S CA -0.714 56.970 58.200 -0.860 0.000 0.827 302 S CB 0.772 63.758 63.200 -0.357 0.000 1.130 302 S HN 0.065 nan 8.310 nan 0.000 0.467 303 L N 1.091 122.175 121.223 -0.232 0.000 2.127 303 L HA -0.025 4.315 4.340 -0.001 0.000 0.211 303 L C 0.718 177.568 176.870 -0.032 0.000 1.089 303 L CA 1.165 56.025 54.840 0.033 0.000 0.757 303 L CB -0.238 41.904 42.059 0.138 0.000 0.899 303 L HN 0.629 nan 8.230 nan 0.000 0.434 304 Q N -0.594 119.140 119.800 -0.110 0.000 2.553 304 Q HA 0.252 4.591 4.340 -0.001 0.000 0.221 304 Q C 0.505 176.431 176.000 -0.123 0.000 1.219 304 Q CA 0.287 56.026 55.803 -0.107 0.000 0.955 304 Q CB 1.126 29.828 28.738 -0.060 0.000 1.399 304 Q HN 0.242 nan 8.270 nan 0.000 0.551 305 A N 1.813 124.532 122.820 -0.167 0.000 2.138 305 A HA 0.161 4.481 4.320 -0.001 0.000 0.203 305 A C -0.408 177.249 177.584 0.123 0.000 1.286 305 A CA -0.240 51.762 52.037 -0.058 0.000 0.929 305 A CB 0.430 19.415 19.000 -0.025 0.000 0.975 305 A HN 0.505 nan 8.150 nan 0.000 0.480 306 W N 0.791 122.057 121.300 -0.056 0.000 2.261 306 W HA 0.584 5.243 4.660 -0.001 0.000 0.323 306 W C 0.013 176.594 176.519 0.102 0.000 1.243 306 W CA -1.007 56.267 57.345 -0.120 0.000 1.210 306 W CB -0.084 29.018 29.460 -0.595 0.000 1.149 306 W HN 0.287 nan 8.180 nan 0.000 0.562 307 N N 1.887 120.782 118.700 0.325 0.000 2.238 307 N HA 0.162 4.901 4.740 -0.001 0.000 0.302 307 N C -1.313 174.391 175.510 0.323 0.000 1.072 307 N CA -0.525 52.717 53.050 0.320 0.000 0.792 307 N CB 1.287 39.857 38.487 0.139 0.000 1.425 307 N HN 0.321 nan 8.380 nan 0.000 0.478 308 D N 1.510 122.123 120.400 0.356 0.000 2.304 308 D HA 0.563 5.203 4.640 -0.001 0.000 0.250 308 D C -0.796 175.675 176.300 0.285 0.000 1.107 308 D CA -0.500 53.709 54.000 0.348 0.000 0.885 308 D CB 1.368 42.413 40.800 0.409 0.000 1.192 308 D HN 0.547 nan 8.370 nan 0.000 0.436 309 A N 2.371 125.412 122.820 0.367 0.000 2.594 309 A HA 0.657 4.977 4.320 -0.001 0.000 0.291 309 A C -2.964 174.875 177.584 0.426 0.000 1.105 309 A CA -1.678 50.574 52.037 0.357 0.000 0.694 309 A CB 1.406 20.606 19.000 0.334 0.000 1.291 309 A HN 0.416 nan 8.150 nan 0.000 0.410 310 P HA 0.210 nan 4.420 nan 0.000 0.267 310 P C 0.555 178.107 177.300 0.420 0.000 1.205 310 P CA -0.197 63.047 63.100 0.240 0.000 0.765 310 P CB 0.395 32.192 31.700 0.161 0.000 0.828 311 c N 1.532 120.249 118.600 0.195 0.000 2.409 311 c HA -0.095 4.475 4.570 -0.001 0.000 0.284 311 c C 1.673 175.897 174.090 0.224 0.000 1.354 311 c CA 0.985 57.361 56.329 0.077 0.000 1.787 311 c CB -1.256 41.200 42.510 -0.089 0.000 1.900 311 c HN 0.607 nan 8.230 nan 0.000 0.520 312 D N 0.257 120.797 120.400 0.232 0.000 2.339 312 D HA 0.037 4.676 4.640 -0.001 0.000 0.217 312 D C 0.792 177.235 176.300 0.237 0.000 1.050 312 D CA 0.388 54.511 54.000 0.205 0.000 0.856 312 D CB 0.013 40.888 40.800 0.124 0.000 0.922 312 D HN 0.550 nan 8.370 nan 0.000 0.518 313 K N 1.383 121.990 120.400 0.345 0.000 2.295 313 K HA 0.132 4.451 4.320 -0.001 0.000 0.270 313 K C 0.009 176.718 176.600 0.181 0.000 1.011 313 K CA -0.174 56.211 56.287 0.163 0.000 0.953 313 K CB 0.723 33.270 32.500 0.079 0.000 0.956 313 K HN -0.092 nan 8.250 nan 0.000 0.477 314 T N 0.558 115.006 114.554 -0.177 0.000 2.795 314 T HA 0.541 4.890 4.350 -0.001 0.000 0.282 314 T C -0.458 173.934 174.700 -0.513 0.000 0.980 314 T CA -0.644 61.407 62.100 -0.081 0.000 1.012 314 T CB 0.138 68.989 68.868 -0.027 0.000 0.936 314 T HN 0.349 nan 8.240 nan 0.000 0.457 315 F N 0.707 120.678 119.950 0.035 0.000 2.626 315 F HA 0.512 5.039 4.527 -0.001 0.000 0.311 315 F C 0.156 175.956 175.800 0.001 0.000 1.088 315 F CA -1.633 56.239 58.000 -0.213 0.000 0.949 315 F CB 1.621 40.192 39.000 -0.715 0.000 1.322 315 F HN 0.436 nan 8.300 nan 0.000 0.461 316 L N 1.633 122.891 121.223 0.060 0.000 2.472 316 L HA 0.184 4.524 4.340 -0.001 0.000 0.273 316 L C -0.598 176.426 176.870 0.257 0.000 1.254 316 L CA 0.289 55.102 54.840 -0.046 0.000 0.823 316 L CB 0.062 41.795 42.059 -0.542 0.000 1.096 316 L HN 0.587 nan 8.230 nan 0.000 0.521 317 F N -0.994 119.130 119.950 0.290 0.000 2.662 317 F HA 0.736 5.262 4.527 -0.001 0.000 0.312 317 F C -1.061 174.868 175.800 0.216 0.000 1.113 317 F CA -1.249 56.955 58.000 0.340 0.000 0.951 317 F CB 1.115 40.278 39.000 0.272 0.000 1.344 317 F HN 0.044 nan 8.300 nan 0.000 0.462 318 I N 2.410 123.132 120.570 0.254 0.000 2.410 318 I HA 0.439 4.608 4.170 -0.001 0.000 0.286 318 I C -0.847 175.352 176.117 0.138 0.000 1.009 318 I CA -0.554 60.673 61.300 -0.121 0.000 1.111 318 I CB 1.501 39.201 38.000 -0.499 0.000 1.262 318 I HN 0.719 nan 8.210 nan 0.000 0.443 319 c N 4.815 123.526 118.600 0.185 0.000 2.382 319 c HA 0.546 5.116 4.570 -0.001 0.000 0.363 319 c C 0.250 174.485 174.090 0.241 0.000 1.213 319 c CA -0.678 55.803 56.329 0.254 0.000 2.363 319 c CB 1.082 43.794 42.510 0.336 0.000 2.397 319 c HN 0.701 nan 8.230 nan 0.000 0.573 320 K N 1.610 122.138 120.400 0.212 0.000 2.443 320 K HA 0.541 4.861 4.320 -0.001 0.000 0.252 320 K C -1.059 175.605 176.600 0.106 0.000 0.933 320 K CA -0.415 55.873 56.287 0.002 0.000 0.792 320 K CB 1.132 33.526 32.500 -0.177 0.000 1.185 320 K HN 0.832 nan 8.250 nan 0.000 0.425 321 R N 5.084 125.637 120.500 0.088 0.000 2.532 321 R HA 0.418 4.758 4.340 -0.001 0.000 0.297 321 R C -2.755 173.569 176.300 0.040 0.000 0.984 321 R CA -1.931 54.184 56.100 0.024 0.000 0.884 321 R CB 1.817 32.017 30.300 -0.167 0.000 1.182 321 R HN 0.406 nan 8.270 nan 0.000 0.442 322 P HA -0.048 nan 4.420 nan 0.000 0.268 322 P C -1.447 175.943 177.300 0.150 0.000 1.205 322 P CA -0.021 63.113 63.100 0.057 0.000 0.771 322 P CB 0.237 31.945 31.700 0.015 0.000 0.858 323 Y N 4.009 124.366 120.300 0.096 0.000 2.336 323 Y HA 0.344 4.893 4.550 -0.002 0.000 0.335 323 Y C -0.640 175.294 175.900 0.057 0.000 1.046 323 Y CA -0.502 57.679 58.100 0.136 0.000 1.198 323 Y CB 0.549 39.118 38.460 0.181 0.000 1.182 323 Y HN 0.053 nan 8.280 nan 0.000 0.502 324 V N 9.263 128.838 119.914 -0.565 0.000 2.294 324 V HA 0.329 4.449 4.120 -0.001 0.000 0.272 324 V C -1.774 173.863 176.094 -0.762 0.000 1.027 324 V CA -1.602 60.398 62.300 -0.499 0.000 0.823 324 V CB 0.129 31.808 31.823 -0.240 0.000 1.030 324 V HN 0.762 nan 8.190 nan 0.000 0.457 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.868 63.100 -0.387 0.000 0.800 325 P CB 0.000 31.650 31.700 -0.083 0.000 0.726