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 2b0p_1_A DATA FIRST_RESID 188 DATA SEQUENCE DASWLTSRKQ LQPYGQYHGG GAHYGVDYAM PENSPVYSLT DGTVVQAGWS DATA SEQUENCE NYGGGNQVTI KEANSNNYQW YMHNNRLTVS AGDKVKAGDQ IAYSGSTGNS DATA SEQUENCE TAPHVHFQRM SGGIGNQYAV DPTSYLQSR 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 188 D HA 0.000 nan 4.640 nan 0.000 0.175 188 D C 0.000 176.266 176.300 -0.057 0.000 2.045 188 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 188 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 189 A N 0.440 123.266 122.820 0.010 0.000 3.396 189 A HA -0.294 4.016 4.320 -0.016 0.000 0.267 189 A C 1.902 179.228 177.584 -0.430 0.000 1.139 189 A CA 2.145 54.072 52.037 -0.182 0.000 1.115 189 A CB -2.586 16.252 19.000 -0.270 0.000 1.133 189 A HN 1.175 nan 8.150 nan 0.000 0.920 190 S N -0.044 115.554 115.700 -0.171 0.000 2.447 190 S HA -0.148 4.313 4.470 -0.016 0.000 0.233 190 S C 1.665 176.180 174.600 -0.142 0.000 1.006 190 S CA 1.242 59.339 58.200 -0.173 0.000 0.957 190 S CB -1.067 62.094 63.200 -0.065 0.000 0.773 190 S HN 1.553 nan 8.310 nan 0.000 0.507 191 W N 1.232 122.501 121.300 -0.050 0.000 2.341 191 W HA -0.072 4.564 4.660 -0.040 0.000 0.283 191 W C 1.486 177.988 176.519 -0.029 0.000 1.215 191 W CA 0.677 58.031 57.345 0.014 0.000 1.211 191 W CB -0.874 28.669 29.460 0.139 0.000 1.131 191 W HN 0.435 nan 8.180 nan 0.000 0.552 192 L N 2.166 122.714 121.223 -1.125 0.000 2.349 192 L HA 0.077 4.408 4.340 -0.016 0.000 0.200 192 L C 2.760 178.999 176.870 -1.051 0.000 1.064 192 L CA 2.581 56.683 54.840 -1.230 0.000 0.821 192 L CB -0.846 40.043 42.059 -1.950 0.000 1.027 192 L HN -0.024 nan 8.230 nan 0.000 0.476 193 T N -3.081 110.984 114.554 -0.815 0.000 3.085 193 T HA -0.050 4.291 4.350 -0.016 0.000 0.263 193 T C 1.702 176.247 174.700 -0.257 0.000 1.127 193 T CA 0.845 62.615 62.100 -0.549 0.000 1.103 193 T CB -0.711 67.952 68.868 -0.341 0.000 0.921 193 T HN 0.443 nan 8.240 nan 0.000 0.510 194 S N 0.516 116.088 115.700 -0.213 0.000 2.562 194 S HA 0.175 4.636 4.470 -0.016 0.000 0.221 194 S C 0.948 175.540 174.600 -0.014 0.000 0.975 194 S CA -0.603 57.553 58.200 -0.074 0.000 0.918 194 S CB -0.220 62.955 63.200 -0.041 0.000 0.772 194 S HN 0.277 nan 8.310 nan 0.000 0.531 195 R N 2.351 122.829 120.500 -0.037 0.000 2.531 195 R HA 0.326 4.656 4.340 -0.016 0.000 0.273 195 R C 0.108 176.562 176.300 0.258 0.000 1.070 195 R CA -0.472 55.693 56.100 0.108 0.000 1.112 195 R CB 0.299 30.672 30.300 0.122 0.000 1.049 195 R HN 0.335 nan 8.270 nan 0.000 0.508 196 K N 2.042 122.565 120.400 0.206 0.000 2.447 196 K HA -0.086 4.224 4.320 -0.016 0.000 0.281 196 K C -0.233 176.479 176.600 0.186 0.000 1.031 196 K CA 0.352 56.742 56.287 0.171 0.000 1.019 196 K CB 0.459 33.030 32.500 0.118 0.000 0.918 196 K HN 0.373 nan 8.250 nan 0.000 0.476 197 Q N 4.602 124.455 119.800 0.087 0.000 2.324 197 Q HA 0.045 4.375 4.340 -0.016 0.000 0.257 197 Q C 0.731 176.731 176.000 0.000 0.000 1.080 197 Q CA -0.177 55.564 55.803 -0.103 0.000 0.907 197 Q CB 0.633 29.278 28.738 -0.155 0.000 1.274 197 Q HN 0.720 nan 8.270 nan 0.000 0.434 198 L N 1.971 123.191 121.223 -0.005 0.000 2.179 198 L HA -0.033 4.297 4.340 -0.016 0.000 0.208 198 L C 0.470 177.365 176.870 0.042 0.000 1.096 198 L CA 0.806 55.664 54.840 0.030 0.000 0.779 198 L CB 0.118 42.160 42.059 -0.029 0.000 0.922 198 L HN 0.538 nan 8.230 nan 0.000 0.443 199 Q N -0.251 119.529 119.800 -0.032 0.000 2.284 199 Q HA 0.388 4.718 4.340 -0.016 0.000 0.269 199 Q C -2.583 173.378 176.000 -0.065 0.000 1.026 199 Q CA -1.635 54.101 55.803 -0.112 0.000 0.831 199 Q CB 2.755 31.465 28.738 -0.045 0.000 1.322 199 Q HN -0.141 nan 8.270 nan 0.000 0.419 200 P HA 0.151 nan 4.420 nan 0.000 0.278 200 P C -0.618 176.673 177.300 -0.016 0.000 1.258 200 P CA -0.548 62.498 63.100 -0.090 0.000 0.811 200 P CB 0.773 32.398 31.700 -0.125 0.000 1.063 201 Y N 0.780 120.973 120.300 -0.179 0.000 2.702 201 Y HA 0.268 4.805 4.550 -0.021 0.000 0.336 201 Y C 1.592 177.364 175.900 -0.212 0.000 1.235 201 Y CA 2.475 60.416 58.100 -0.264 0.000 1.492 201 Y CB -0.283 38.056 38.460 -0.201 0.000 1.308 201 Y HN 0.890 nan 8.280 nan 0.000 0.589 202 G N 3.617 111.765 108.800 -1.088 0.000 3.349 202 G HA2 -0.155 3.795 3.960 -0.016 0.000 0.202 202 G HA3 -0.155 3.795 3.960 -0.016 0.000 0.202 202 G C -0.387 174.161 174.900 -0.587 0.000 1.588 202 G CA 0.009 44.584 45.100 -0.875 0.000 1.198 202 G HN 0.638 nan 8.290 nan 0.000 0.588 203 Q N 0.079 119.644 119.800 -0.391 0.000 2.331 203 Q HA 0.561 4.892 4.340 -0.016 0.000 0.272 203 Q C -1.104 174.735 176.000 -0.268 0.000 1.062 203 Q CA -0.743 54.880 55.803 -0.301 0.000 0.806 203 Q CB 2.194 30.833 28.738 -0.165 0.000 1.312 203 Q HN 0.409 nan 8.270 nan 0.000 0.431 204 Y N 1.361 121.562 120.300 -0.166 0.000 2.546 204 Y HA -0.126 4.409 4.550 -0.024 0.000 0.351 204 Y C 2.098 177.905 175.900 -0.155 0.000 1.266 204 Y CA 0.672 58.636 58.100 -0.226 0.000 1.487 204 Y CB 0.366 38.704 38.460 -0.202 0.000 1.365 204 Y HN 0.658 nan 8.280 nan 0.000 0.642 205 H N 1.239 120.368 119.070 0.099 0.000 2.319 205 H HA -0.123 4.424 4.556 -0.015 0.000 0.299 205 H C 2.034 177.374 175.328 0.021 0.000 1.092 205 H CA 1.735 57.803 56.048 0.033 0.000 1.302 205 H CB -0.597 29.172 29.762 0.012 0.000 1.373 205 H HN 0.887 nan 8.280 nan 0.000 0.497 206 G N -0.706 108.183 108.800 0.148 0.000 2.712 206 G HA2 0.316 4.266 3.960 -0.016 0.000 0.212 206 G HA3 0.316 4.266 3.960 -0.016 0.000 0.212 206 G C 0.387 175.321 174.900 0.058 0.000 1.142 206 G CA 0.698 45.843 45.100 0.075 0.000 0.789 206 G HN 0.771 nan 8.290 nan 0.000 0.535 207 G N -2.300 106.546 108.800 0.077 0.000 2.381 207 G HA2 0.545 4.495 3.960 -0.016 0.000 0.672 207 G HA3 0.545 4.495 3.960 -0.016 0.000 0.672 207 G C -0.018 174.943 174.900 0.102 0.000 1.324 207 G CA 0.101 45.233 45.100 0.054 0.000 0.975 207 G HN 2.081 nan 8.290 nan 0.000 0.593 208 G N -1.484 107.353 108.800 0.063 0.000 2.911 208 G HA2 0.540 4.490 3.960 -0.016 0.000 0.686 208 G HA3 0.540 4.490 3.960 -0.016 0.000 0.686 208 G C 0.298 175.176 174.900 -0.037 0.000 1.136 208 G CA 0.841 46.002 45.100 0.101 0.000 0.764 208 G HN 2.568 nan 8.290 nan 0.000 0.626 209 A N 2.670 125.419 122.820 -0.118 0.000 2.477 209 A HA 0.614 4.924 4.320 -0.016 0.000 0.246 209 A C 0.368 177.599 177.584 -0.589 0.000 1.078 209 A CA 0.699 52.501 52.037 -0.391 0.000 0.770 209 A CB 0.322 19.106 19.000 -0.360 0.000 1.011 209 A HN 1.579 nan 8.150 nan 0.000 0.494 210 H N 2.123 120.585 119.070 -1.013 0.000 2.924 210 H HA 0.392 4.934 4.556 -0.024 0.000 0.333 210 H C -1.116 173.706 175.328 -0.843 0.000 0.979 210 H CA -0.504 54.946 56.048 -0.995 0.000 1.326 210 H CB 0.860 29.846 29.762 -1.294 0.000 1.600 210 H HN 0.725 nan 8.280 nan 0.000 0.520 211 Y N 2.734 122.866 120.300 -0.281 0.000 2.457 211 Y HA 0.285 4.822 4.550 -0.022 0.000 0.263 211 Y C 1.260 177.122 175.900 -0.063 0.000 1.164 211 Y CA 0.442 58.453 58.100 -0.148 0.000 1.274 211 Y CB 1.196 39.680 38.460 0.041 0.000 1.097 211 Y HN 0.610 nan 8.280 nan 0.000 0.523 212 G N -0.910 107.635 108.800 -0.424 0.000 2.921 212 G HA2 0.514 4.465 3.960 -0.016 0.000 0.291 212 G HA3 0.514 4.465 3.960 -0.016 0.000 0.291 212 G C -1.809 172.650 174.900 -0.735 0.000 1.370 212 G CA -0.659 44.098 45.100 -0.573 0.000 0.847 212 G HN -0.166 nan 8.290 nan 0.000 0.532 213 V N 0.075 119.742 119.914 -0.412 0.000 2.555 213 V HA 0.622 4.732 4.120 -0.016 0.000 0.302 213 V C -1.464 174.615 176.094 -0.024 0.000 1.038 213 V CA -0.849 61.347 62.300 -0.174 0.000 0.887 213 V CB 1.934 33.689 31.823 -0.114 0.000 0.991 213 V HN 0.599 nan 8.190 nan 0.000 0.434 214 D N 5.571 126.032 120.400 0.102 0.000 2.329 214 D HA 0.387 5.017 4.640 -0.016 0.000 0.232 214 D C -1.184 175.126 176.300 0.016 0.000 1.088 214 D CA 0.425 54.576 54.000 0.251 0.000 0.835 214 D CB 1.117 42.050 40.800 0.223 0.000 1.078 214 D HN 0.517 nan 8.370 nan 0.000 0.495 215 Y N 0.753 121.212 120.300 0.266 0.000 2.341 215 Y HA 0.474 5.008 4.550 -0.027 0.000 0.337 215 Y C 0.812 176.848 175.900 0.226 0.000 1.014 215 Y CA -1.150 57.059 58.100 0.181 0.000 1.111 215 Y CB 1.381 39.903 38.460 0.103 0.000 1.194 215 Y HN 0.375 nan 8.280 nan 0.000 0.462 216 A N 3.855 126.869 122.820 0.323 0.000 2.531 216 A HA 0.379 4.689 4.320 -0.016 0.000 0.236 216 A C -0.318 177.424 177.584 0.262 0.000 1.062 216 A CA 0.194 52.385 52.037 0.256 0.000 0.760 216 A CB -0.116 18.991 19.000 0.178 0.000 0.995 216 A HN 0.716 nan 8.150 nan 0.000 0.501 217 M N 3.651 123.398 119.600 0.246 0.000 2.234 217 M HA 0.437 4.907 4.480 -0.016 0.000 0.267 217 M C -2.818 173.594 176.300 0.186 0.000 1.022 217 M CA -1.928 53.508 55.300 0.227 0.000 0.993 217 M CB 2.026 34.788 32.600 0.270 0.000 1.836 217 M HN 0.306 nan 8.290 nan 0.000 0.479 218 P HA 0.069 nan 4.420 nan 0.000 0.266 218 P C -0.702 176.677 177.300 0.131 0.000 1.195 218 P CA 0.115 63.293 63.100 0.129 0.000 0.768 218 P CB 0.394 32.161 31.700 0.112 0.000 0.838 219 E N 2.820 123.087 120.200 0.112 0.000 2.481 219 E HA -0.101 4.240 4.350 -0.016 0.000 0.263 219 E C 0.510 177.175 176.600 0.108 0.000 0.992 219 E CA 0.572 57.037 56.400 0.107 0.000 0.938 219 E CB -0.124 29.626 29.700 0.082 0.000 0.933 219 E HN 0.441 nan 8.360 nan 0.000 0.453 220 N N 0.725 119.501 118.700 0.127 0.000 2.714 220 N HA -0.163 4.567 4.740 -0.016 0.000 0.250 220 N C -0.827 174.818 175.510 0.224 0.000 1.117 220 N CA 0.875 54.023 53.050 0.163 0.000 0.719 220 N CB -1.249 37.268 38.487 0.049 0.000 1.081 220 N HN 0.220 nan 8.380 nan 0.000 0.557 221 S N 1.195 116.999 115.700 0.172 0.000 2.579 221 S HA 0.266 4.727 4.470 -0.016 0.000 0.275 221 S C -1.872 172.732 174.600 0.007 0.000 1.345 221 S CA -0.631 57.647 58.200 0.130 0.000 1.031 221 S CB 1.061 64.353 63.200 0.153 0.000 0.892 221 S HN 0.127 nan 8.310 nan 0.000 0.529 222 P HA 0.206 nan 4.420 nan 0.000 0.276 222 P C -1.118 175.665 177.300 -0.861 0.000 1.230 222 P CA -0.230 62.470 63.100 -0.667 0.000 0.776 222 P CB 0.489 31.736 31.700 -0.754 0.000 0.888 223 V N 5.272 124.608 119.914 -0.963 0.000 2.417 223 V HA 0.330 4.441 4.120 -0.016 0.000 0.291 223 V C -0.375 175.008 176.094 -1.186 0.000 1.024 223 V CA -0.408 61.357 62.300 -0.892 0.000 0.861 223 V CB 0.621 32.289 31.823 -0.258 0.000 0.985 223 V HN 0.404 nan 8.190 nan 0.000 0.436 224 Y N 1.478 121.061 120.300 -1.196 0.000 2.509 224 Y HA 0.513 5.062 4.550 -0.002 0.000 0.341 224 Y C 0.792 176.485 175.900 -0.346 0.000 1.038 224 Y CA -0.746 56.916 58.100 -0.731 0.000 1.089 224 Y CB 1.815 39.774 38.460 -0.836 0.000 1.241 224 Y HN 0.560 nan 8.280 nan 0.000 0.468 225 S N 1.683 117.325 115.700 -0.097 0.000 2.549 225 S HA 0.116 4.576 4.470 -0.016 0.000 0.283 225 S C 0.815 175.573 174.600 0.262 0.000 1.320 225 S CA -0.381 57.823 58.200 0.007 0.000 1.058 225 S CB 0.117 63.326 63.200 0.016 0.000 0.882 225 S HN 0.729 nan 8.310 nan 0.000 0.498 226 L N 3.594 125.096 121.223 0.464 0.000 2.478 226 L HA 0.153 4.483 4.340 -0.016 0.000 0.223 226 L C 1.345 178.388 176.870 0.287 0.000 1.140 226 L CA 0.344 55.411 54.840 0.377 0.000 0.842 226 L CB -0.245 42.040 42.059 0.376 0.000 0.953 226 L HN 0.622 nan 8.230 nan 0.000 0.452 227 T N -1.556 113.168 114.554 0.283 0.000 2.903 227 T HA 0.261 4.601 4.350 -0.016 0.000 0.299 227 T C -1.061 173.721 174.700 0.137 0.000 1.093 227 T CA -0.818 61.416 62.100 0.224 0.000 1.002 227 T CB 1.570 70.606 68.868 0.280 0.000 1.127 227 T HN -0.166 nan 8.240 nan 0.000 0.488 228 D N 1.341 121.799 120.400 0.096 0.000 2.443 228 D HA 0.561 5.192 4.640 -0.016 0.000 0.239 228 D C 0.688 177.024 176.300 0.060 0.000 1.136 228 D CA 1.079 55.116 54.000 0.062 0.000 0.879 228 D CB 1.087 41.913 40.800 0.042 0.000 1.195 228 D HN 0.935 nan 8.370 nan 0.000 0.443 229 G N 0.381 109.209 108.800 0.047 0.000 2.336 229 G HA2 0.356 4.306 3.960 -0.016 0.000 0.286 229 G HA3 0.356 4.306 3.960 -0.016 0.000 0.286 229 G C -1.390 173.535 174.900 0.042 0.000 1.269 229 G CA -0.654 44.469 45.100 0.039 0.000 0.873 229 G HN 0.383 nan 8.290 nan 0.000 0.494 230 T N 0.497 115.081 114.554 0.050 0.000 2.841 230 T HA 0.531 4.872 4.350 -0.016 0.000 0.285 230 T C -0.155 174.595 174.700 0.084 0.000 0.991 230 T CA -0.329 61.805 62.100 0.057 0.000 0.966 230 T CB 1.797 70.697 68.868 0.053 0.000 0.962 230 T HN 0.693 nan 8.240 nan 0.000 0.438 231 V N 4.621 124.580 119.914 0.075 0.000 2.421 231 V HA 0.062 4.173 4.120 -0.016 0.000 0.271 231 V C 1.574 177.726 176.094 0.096 0.000 1.031 231 V CA 0.112 62.467 62.300 0.091 0.000 1.032 231 V CB 0.399 32.259 31.823 0.061 0.000 1.009 231 V HN 0.888 nan 8.190 nan 0.000 0.477 232 V N 1.340 121.330 119.914 0.127 0.000 3.471 232 V HA 0.311 4.422 4.120 -0.016 0.000 0.258 232 V C 0.422 176.575 176.094 0.099 0.000 1.192 232 V CA 0.601 62.968 62.300 0.112 0.000 1.116 232 V CB 0.326 32.229 31.823 0.133 0.000 0.792 232 V HN 0.777 nan 8.190 nan 0.000 0.459 233 Q N 0.744 120.613 119.800 0.115 0.000 2.320 233 Q HA 0.708 5.038 4.340 -0.016 0.000 0.272 233 Q C -1.910 174.144 176.000 0.090 0.000 1.023 233 Q CA 0.194 56.055 55.803 0.097 0.000 0.855 233 Q CB 2.311 31.116 28.738 0.112 0.000 1.367 233 Q HN 0.667 nan 8.270 nan 0.000 0.406 234 A N 1.862 124.721 122.820 0.066 0.000 2.509 234 A HA 0.820 5.130 4.320 -0.016 0.000 0.282 234 A C -0.458 177.160 177.584 0.056 0.000 1.054 234 A CA 0.309 52.380 52.037 0.057 0.000 0.820 234 A CB 0.911 19.942 19.000 0.051 0.000 1.333 234 A HN 1.200 nan 8.150 nan 0.000 0.409 235 G N 0.810 109.643 108.800 0.054 0.000 2.356 235 G HA2 0.315 4.265 3.960 -0.016 0.000 0.288 235 G HA3 0.315 4.265 3.960 -0.016 0.000 0.288 235 G C -1.009 173.949 174.900 0.096 0.000 1.302 235 G CA -0.416 44.741 45.100 0.094 0.000 0.887 235 G HN 1.452 nan 8.290 nan 0.000 0.521 236 W N 1.495 122.783 121.300 -0.019 0.000 2.210 236 W HA 0.554 5.225 4.660 0.018 0.000 0.330 236 W C -0.006 176.481 176.519 -0.054 0.000 1.334 236 W CA 0.792 58.115 57.345 -0.037 0.000 1.227 236 W CB 1.316 30.755 29.460 -0.035 0.000 1.178 236 W HN 0.612 nan 8.180 nan 0.000 0.560 237 S N 4.467 119.615 115.700 -0.919 0.000 2.472 237 S HA 0.213 4.673 4.470 -0.016 0.000 0.303 237 S C 0.570 174.558 174.600 -1.020 0.000 1.099 237 S CA -0.666 57.119 58.200 -0.692 0.000 1.077 237 S CB 0.953 63.842 63.200 -0.519 0.000 1.031 237 S HN 0.567 nan 8.310 nan 0.000 0.487 238 N N 2.549 120.915 118.700 -0.558 0.000 2.398 238 N HA 0.068 4.798 4.740 -0.016 0.000 0.188 238 N C -0.208 175.022 175.510 -0.465 0.000 1.122 238 N CA 0.572 53.386 53.050 -0.393 0.000 0.866 238 N CB -0.033 38.245 38.487 -0.348 0.000 0.970 238 N HN 0.661 nan 8.380 nan 0.000 0.462 239 Y N -0.676 119.477 120.300 -0.244 0.000 2.493 239 Y HA 0.346 4.879 4.550 -0.028 0.000 0.275 239 Y C 1.723 177.501 175.900 -0.203 0.000 1.183 239 Y CA -0.022 57.966 58.100 -0.186 0.000 1.258 239 Y CB 0.351 38.685 38.460 -0.209 0.000 1.108 239 Y HN 0.060 nan 8.280 nan 0.000 0.521 240 G N -0.925 107.783 108.800 -0.152 0.000 2.253 240 G HA2 -0.240 3.710 3.960 -0.016 0.000 0.209 240 G HA3 -0.240 3.710 3.960 -0.016 0.000 0.209 240 G C 1.398 176.175 174.900 -0.205 0.000 0.997 240 G CA -0.065 44.973 45.100 -0.103 0.000 0.640 240 G HN 0.518 nan 8.290 nan 0.000 0.496 241 G N 0.509 109.049 108.800 -0.433 0.000 2.744 241 G HA2 0.485 4.435 3.960 -0.016 0.000 0.211 241 G HA3 0.485 4.435 3.960 -0.016 0.000 0.211 241 G C 1.728 176.266 174.900 -0.603 0.000 1.143 241 G CA 1.712 46.444 45.100 -0.614 0.000 0.788 241 G HN 2.051 nan 8.290 nan 0.000 0.534 242 G N 0.751 109.130 108.800 -0.703 0.000 2.564 242 G HA2 -0.310 3.640 3.960 -0.016 0.000 0.273 242 G HA3 -0.310 3.640 3.960 -0.016 0.000 0.273 242 G C -0.022 174.515 174.900 -0.605 0.000 1.242 242 G CA -0.123 44.524 45.100 -0.756 0.000 0.951 242 G HN 0.445 nan 8.290 nan 0.000 0.564 243 N N 2.046 120.689 118.700 -0.095 0.000 2.406 243 N HA 0.260 4.990 4.740 -0.016 0.000 0.265 243 N C 0.266 175.740 175.510 -0.060 0.000 1.203 243 N CA 0.566 53.629 53.050 0.022 0.000 0.945 243 N CB 1.206 39.790 38.487 0.161 0.000 1.165 243 N HN 0.745 nan 8.380 nan 0.000 0.485 244 Q N 1.512 121.246 119.800 -0.110 0.000 2.377 244 Q HA 0.537 4.867 4.340 -0.016 0.000 0.271 244 Q C -1.483 174.518 176.000 0.003 0.000 1.077 244 Q CA -0.790 54.947 55.803 -0.109 0.000 0.820 244 Q CB 1.658 30.212 28.738 -0.306 0.000 1.347 244 Q HN 0.208 nan 8.270 nan 0.000 0.444 245 V N 2.294 122.278 119.914 0.116 0.000 2.495 245 V HA 0.499 4.609 4.120 -0.016 0.000 0.298 245 V C -0.667 175.641 176.094 0.357 0.000 1.031 245 V CA -0.593 61.814 62.300 0.178 0.000 0.871 245 V CB 2.023 33.916 31.823 0.117 0.000 0.988 245 V HN 0.876 nan 8.190 nan 0.000 0.432 246 T N 5.987 120.738 114.554 0.328 0.000 2.786 246 T HA 0.701 5.041 4.350 -0.016 0.000 0.283 246 T C -0.442 174.451 174.700 0.321 0.000 0.992 246 T CA -0.147 62.213 62.100 0.433 0.000 0.954 246 T CB 1.006 70.133 68.868 0.431 0.000 0.934 246 T HN 0.383 nan 8.240 nan 0.000 0.440 247 I N 2.617 123.393 120.570 0.343 0.000 2.509 247 I HA 0.426 4.586 4.170 -0.016 0.000 0.293 247 I C 0.099 176.338 176.117 0.203 0.000 1.020 247 I CA -0.956 60.498 61.300 0.256 0.000 1.088 247 I CB 2.082 40.251 38.000 0.282 0.000 1.267 247 I HN 0.348 nan 8.210 nan 0.000 0.430 248 K N 6.386 126.866 120.400 0.134 0.000 2.227 248 K HA 0.296 4.606 4.320 -0.016 0.000 0.280 248 K C -0.400 176.135 176.600 -0.108 0.000 1.041 248 K CA -0.450 55.785 56.287 -0.088 0.000 0.905 248 K CB 0.804 33.300 32.500 -0.008 0.000 1.068 248 K HN 0.529 nan 8.250 nan 0.000 0.470 249 E N 1.994 122.069 120.200 -0.209 0.000 2.414 249 E HA 0.028 4.369 4.350 -0.016 0.000 0.263 249 E C -0.283 176.261 176.600 -0.094 0.000 1.000 249 E CA -0.338 55.997 56.400 -0.108 0.000 0.914 249 E CB 0.751 30.374 29.700 -0.128 0.000 0.948 249 E HN 0.615 nan 8.360 nan 0.000 0.444 250 A N 3.940 126.743 122.820 -0.028 0.000 2.546 250 A HA -0.016 4.294 4.320 -0.016 0.000 0.243 250 A C 0.371 177.933 177.584 -0.036 0.000 1.063 250 A CA 0.344 52.367 52.037 -0.022 0.000 0.757 250 A CB -0.435 18.568 19.000 0.004 0.000 0.991 250 A HN 0.977 nan 8.150 nan 0.000 0.503 251 N N -0.536 118.139 118.700 -0.041 0.000 2.753 251 N HA -0.225 4.505 4.740 -0.016 0.000 0.251 251 N C -0.088 175.387 175.510 -0.059 0.000 1.097 251 N CA 1.028 54.054 53.050 -0.040 0.000 0.786 251 N CB -1.441 37.033 38.487 -0.022 0.000 1.137 251 N HN 1.200 nan 8.380 nan 0.000 0.566 252 S N -1.384 114.257 115.700 -0.099 0.000 2.579 252 S HA 0.500 4.961 4.470 -0.016 0.000 0.272 252 S C -0.694 173.779 174.600 -0.212 0.000 1.141 252 S CA -1.029 57.097 58.200 -0.123 0.000 0.843 252 S CB 2.066 65.203 63.200 -0.105 0.000 1.122 252 S HN 0.113 nan 8.310 nan 0.000 0.468 253 N N 1.760 120.341 118.700 -0.198 0.000 3.250 253 N HA 0.336 5.067 4.740 -0.016 0.000 0.307 253 N C -1.287 174.014 175.510 -0.348 0.000 1.355 253 N CA -0.199 52.708 53.050 -0.240 0.000 1.192 253 N CB -0.693 37.742 38.487 -0.088 0.000 1.478 253 N HN 0.526 nan 8.380 nan 0.000 0.543 254 N N 0.901 119.253 118.700 -0.580 0.000 2.238 254 N HA 0.297 5.028 4.740 -0.016 0.000 0.302 254 N C -1.379 173.621 175.510 -0.851 0.000 1.072 254 N CA -0.250 52.487 53.050 -0.521 0.000 0.792 254 N CB 1.257 39.542 38.487 -0.337 0.000 1.425 254 N HN 0.124 nan 8.380 nan 0.000 0.478 255 Y N 0.066 120.224 120.300 -0.237 0.000 2.536 255 Y HA 0.423 4.960 4.550 -0.021 0.000 0.347 255 Y C 0.028 175.744 175.900 -0.308 0.000 1.000 255 Y CA -0.765 57.195 58.100 -0.235 0.000 1.051 255 Y CB 1.998 40.287 38.460 -0.286 0.000 1.259 255 Y HN 0.180 nan 8.280 nan 0.000 0.468 256 Q N 1.498 121.270 119.800 -0.046 0.000 2.356 256 Q HA 0.354 4.684 4.340 -0.016 0.000 0.270 256 Q C -1.674 174.367 176.000 0.067 0.000 1.058 256 Q CA -0.891 54.825 55.803 -0.146 0.000 0.802 256 Q CB 2.501 31.279 28.738 0.066 0.000 1.303 256 Q HN 0.537 nan 8.270 nan 0.000 0.444 257 W N 1.991 123.170 121.300 -0.203 0.000 2.520 257 W HA 0.399 5.072 4.660 0.022 0.000 0.323 257 W C -0.926 175.525 176.519 -0.114 0.000 1.062 257 W CA -1.009 56.309 57.345 -0.045 0.000 1.215 257 W CB 0.795 30.228 29.460 -0.045 0.000 1.340 257 W HN 0.580 nan 8.180 nan 0.000 0.516 258 Y N 3.381 123.895 120.300 0.356 0.000 2.338 258 Y HA 0.420 4.934 4.550 -0.061 0.000 0.328 258 Y C 0.453 176.421 175.900 0.113 0.000 0.965 258 Y CA -0.677 57.611 58.100 0.314 0.000 1.208 258 Y CB 1.141 39.783 38.460 0.303 0.000 1.132 258 Y HN 0.061 nan 8.280 nan 0.000 0.469 259 M N 2.470 122.152 119.600 0.138 0.000 2.654 259 M HA 0.370 4.840 4.480 -0.016 0.000 0.310 259 M C -0.203 175.978 176.300 -0.198 0.000 1.211 259 M CA -0.572 54.560 55.300 -0.279 0.000 0.947 259 M CB 1.001 33.119 32.600 -0.803 0.000 1.647 259 M HN 0.772 nan 8.290 nan 0.000 0.481 260 H N -1.702 117.342 119.070 -0.043 0.000 3.132 260 H HA -0.120 4.448 4.556 0.019 0.000 0.237 260 H C -0.728 174.616 175.328 0.026 0.000 1.189 260 H CA 0.109 56.129 56.048 -0.047 0.000 1.129 260 H CB -2.112 27.558 29.762 -0.153 0.000 1.225 260 H HN 0.699 nan 8.280 nan 0.000 0.323 261 N N 1.775 120.547 118.700 0.120 0.000 2.467 261 N HA 0.068 4.798 4.740 -0.016 0.000 0.262 261 N C 1.140 176.734 175.510 0.141 0.000 1.234 261 N CA -0.225 52.904 53.050 0.131 0.000 0.952 261 N CB 0.861 39.410 38.487 0.104 0.000 1.158 261 N HN 0.231 nan 8.380 nan 0.000 0.463 262 N N 0.987 119.772 118.700 0.143 0.000 2.241 262 N HA 0.035 4.766 4.740 -0.016 0.000 0.255 262 N C 0.396 175.984 175.510 0.132 0.000 1.265 262 N CA -0.052 53.076 53.050 0.130 0.000 0.906 262 N CB -0.339 38.211 38.487 0.106 0.000 1.187 262 N HN 0.436 nan 8.380 nan 0.000 0.409 263 R N 0.950 121.530 120.500 0.134 0.000 2.585 263 R HA 0.107 4.437 4.340 -0.016 0.000 0.275 263 R C -0.396 176.002 176.300 0.162 0.000 1.018 263 R CA 0.146 56.331 56.100 0.141 0.000 1.072 263 R CB -0.052 30.328 30.300 0.134 0.000 0.953 263 R HN 0.306 nan 8.270 nan 0.000 0.419 264 L N 3.554 124.839 121.223 0.103 0.000 2.343 264 L HA 0.324 4.654 4.340 -0.016 0.000 0.275 264 L C 1.208 178.105 176.870 0.045 0.000 1.056 264 L CA -0.530 54.343 54.840 0.055 0.000 0.804 264 L CB 1.836 43.921 42.059 0.044 0.000 1.203 264 L HN 0.858 nan 8.230 nan 0.000 0.440 265 T N -1.868 112.678 114.554 -0.014 0.000 3.084 265 T HA 0.316 4.656 4.350 -0.016 0.000 0.270 265 T C 0.004 174.686 174.700 -0.030 0.000 1.008 265 T CA -0.242 61.846 62.100 -0.021 0.000 0.900 265 T CB -0.077 68.743 68.868 -0.080 0.000 1.084 265 T HN 0.371 nan 8.240 nan 0.000 0.538 266 V N -2.176 117.722 119.914 -0.025 0.000 3.102 266 V HA 0.924 5.035 4.120 -0.016 0.000 0.312 266 V C -0.798 175.302 176.094 0.010 0.000 1.135 266 V CA -1.005 61.287 62.300 -0.012 0.000 1.022 266 V CB 1.939 33.747 31.823 -0.024 0.000 1.056 266 V HN 0.169 nan 8.190 nan 0.000 0.436 267 S N 0.868 116.578 115.700 0.017 0.000 2.566 267 S HA 0.839 5.299 4.470 -0.016 0.000 0.298 267 S C 0.196 174.816 174.600 0.034 0.000 1.083 267 S CA -0.138 58.079 58.200 0.028 0.000 0.978 267 S CB 1.642 64.857 63.200 0.026 0.000 1.073 267 S HN 1.662 nan 8.310 nan 0.000 0.491 268 A N 0.816 123.661 122.820 0.042 0.000 2.580 268 A HA 0.461 4.771 4.320 -0.016 0.000 0.244 268 A C 1.484 179.092 177.584 0.040 0.000 1.045 268 A CA 0.757 52.823 52.037 0.048 0.000 0.761 268 A CB -1.190 17.840 19.000 0.050 0.000 0.962 268 A HN 1.888 nan 8.150 nan 0.000 0.512 269 G N 2.168 110.994 108.800 0.043 0.000 2.238 269 G HA2 -0.174 3.776 3.960 -0.016 0.000 0.217 269 G HA3 -0.174 3.776 3.960 -0.016 0.000 0.217 269 G C -0.066 174.852 174.900 0.031 0.000 0.996 269 G CA 0.207 45.328 45.100 0.035 0.000 0.632 269 G HN 0.805 nan 8.290 nan 0.000 0.503 270 D N 1.760 122.178 120.400 0.030 0.000 2.382 270 D HA 0.437 5.067 4.640 -0.016 0.000 0.245 270 D C 0.617 176.932 176.300 0.025 0.000 1.120 270 D CA 0.292 54.305 54.000 0.023 0.000 0.890 270 D CB 0.802 41.612 40.800 0.016 0.000 1.201 270 D HN 0.231 nan 8.370 nan 0.000 0.433 271 K N 0.886 121.298 120.400 0.020 0.000 2.174 271 K HA 0.428 4.738 4.320 -0.016 0.000 0.275 271 K C -0.248 176.362 176.600 0.016 0.000 1.015 271 K CA -0.701 55.598 56.287 0.020 0.000 0.933 271 K CB 1.587 34.097 32.500 0.017 0.000 1.025 271 K HN 0.288 nan 8.250 nan 0.000 0.463 272 V N -0.619 119.308 119.914 0.021 0.000 2.914 272 V HA 0.566 4.676 4.120 -0.016 0.000 0.314 272 V C -0.582 175.525 176.094 0.022 0.000 1.084 272 V CA -1.206 61.103 62.300 0.015 0.000 0.963 272 V CB 2.005 33.836 31.823 0.013 0.000 1.025 272 V HN 0.502 nan 8.190 nan 0.000 0.432 273 K N 1.562 121.971 120.400 0.015 0.000 2.166 273 K HA 0.771 5.082 4.320 -0.016 0.000 0.245 273 K C 0.114 176.729 176.600 0.025 0.000 0.967 273 K CA -0.282 56.016 56.287 0.018 0.000 0.863 273 K CB 2.013 34.516 32.500 0.005 0.000 1.107 273 K HN 1.178 nan 8.250 nan 0.000 0.436 274 A N 0.262 123.103 122.820 0.036 0.000 2.548 274 A HA 0.377 4.687 4.320 -0.016 0.000 0.247 274 A C 1.194 178.781 177.584 0.005 0.000 1.067 274 A CA 1.314 53.379 52.037 0.048 0.000 0.757 274 A CB -0.872 18.154 19.000 0.044 0.000 0.996 274 A HN 0.921 nan 8.150 nan 0.000 0.504 275 G N 2.157 110.956 108.800 -0.001 0.000 2.213 275 G HA2 -0.180 3.770 3.960 -0.016 0.000 0.226 275 G HA3 -0.180 3.770 3.960 -0.016 0.000 0.226 275 G C -0.085 174.766 174.900 -0.082 0.000 0.992 275 G CA 0.208 45.235 45.100 -0.121 0.000 0.632 275 G HN 0.808 nan 8.290 nan 0.000 0.511 276 D N 1.092 121.489 120.400 -0.004 0.000 2.389 276 D HA 0.394 5.024 4.640 -0.016 0.000 0.247 276 D C 0.748 177.072 176.300 0.040 0.000 1.128 276 D CA 0.120 54.129 54.000 0.016 0.000 0.884 276 D CB 0.938 41.731 40.800 -0.013 0.000 1.194 276 D HN 0.554 nan 8.370 nan 0.000 0.441 277 Q N 1.859 121.670 119.800 0.017 0.000 2.311 277 Q HA 0.153 4.483 4.340 -0.016 0.000 0.272 277 Q C 0.795 176.634 176.000 -0.267 0.000 1.012 277 Q CA 0.065 55.718 55.803 -0.250 0.000 0.891 277 Q CB 0.474 28.992 28.738 -0.367 0.000 1.201 277 Q HN 0.645 nan 8.270 nan 0.000 0.391 278 I N 0.345 120.699 120.570 -0.359 0.000 4.323 278 I HA 0.621 4.781 4.170 -0.016 0.000 0.328 278 I C 0.216 176.183 176.117 -0.250 0.000 1.310 278 I CA -0.274 60.866 61.300 -0.266 0.000 1.186 278 I CB 0.752 38.577 38.000 -0.292 0.000 1.130 278 I HN 0.456 nan 8.210 nan 0.000 0.411 279 A N 0.063 122.667 122.820 -0.360 0.000 2.536 279 A HA 0.715 5.025 4.320 -0.016 0.000 0.293 279 A C -2.178 175.156 177.584 -0.417 0.000 1.119 279 A CA -0.434 51.457 52.037 -0.242 0.000 0.654 279 A CB 0.579 19.519 19.000 -0.100 0.000 1.291 279 A HN 0.153 nan 8.150 nan 0.000 0.439 280 Y N 1.241 121.486 120.300 -0.091 0.000 2.352 280 Y HA 0.506 5.037 4.550 -0.032 0.000 0.339 280 Y C 1.237 177.133 175.900 -0.007 0.000 0.992 280 Y CA 0.178 58.236 58.100 -0.070 0.000 1.100 280 Y CB 1.964 40.397 38.460 -0.045 0.000 1.192 280 Y HN 0.821 nan 8.280 nan 0.000 0.458 281 S N 1.455 117.242 115.700 0.144 0.000 2.589 281 S HA 0.759 5.219 4.470 -0.016 0.000 0.265 281 S C 0.362 175.057 174.600 0.158 0.000 1.342 281 S CA 0.191 58.485 58.200 0.156 0.000 1.005 281 S CB 1.208 64.516 63.200 0.179 0.000 0.909 281 S HN 0.992 nan 8.310 nan 0.000 0.555 282 G N -0.608 108.284 108.800 0.154 0.000 2.772 282 G HA2 0.533 4.483 3.960 -0.016 0.000 0.284 282 G HA3 0.533 4.483 3.960 -0.016 0.000 0.284 282 G C -0.638 174.338 174.900 0.126 0.000 1.217 282 G CA -0.065 45.117 45.100 0.137 0.000 0.831 282 G HN 1.005 nan 8.290 nan 0.000 0.523 283 S N 0.284 116.054 115.700 0.116 0.000 2.901 283 S HA 0.383 4.844 4.470 -0.016 0.000 0.248 283 S C 0.433 175.095 174.600 0.103 0.000 1.021 283 S CA 0.438 58.685 58.200 0.079 0.000 1.090 283 S CB -0.768 62.481 63.200 0.082 0.000 1.039 283 S HN 1.115 nan 8.310 nan 0.000 0.514 284 T N -0.674 113.987 114.554 0.178 0.000 2.882 284 T HA 0.710 5.051 4.350 -0.016 0.000 0.287 284 T C 1.105 175.966 174.700 0.268 0.000 1.014 284 T CA 0.342 62.584 62.100 0.236 0.000 1.049 284 T CB 0.919 69.960 68.868 0.288 0.000 1.001 284 T HN 1.027 nan 8.240 nan 0.000 0.525 285 G N 2.036 110.997 108.800 0.268 0.000 2.562 285 G HA2 -0.269 3.682 3.960 -0.016 0.000 0.250 285 G HA3 -0.269 3.682 3.960 -0.016 0.000 0.250 285 G C -0.074 174.923 174.900 0.161 0.000 1.269 285 G CA -0.045 45.150 45.100 0.158 0.000 0.919 285 G HN 1.168 nan 8.290 nan 0.000 0.574 286 N N 0.964 119.753 118.700 0.147 0.000 2.498 286 N HA 0.443 5.173 4.740 -0.016 0.000 0.277 286 N C -0.330 175.196 175.510 0.028 0.000 1.208 286 N CA 1.149 54.262 53.050 0.106 0.000 1.029 286 N CB -0.033 38.520 38.487 0.110 0.000 1.403 286 N HN 1.040 nan 8.380 nan 0.000 0.500 287 S N 1.129 116.809 115.700 -0.033 0.000 2.543 287 S HA 0.356 4.816 4.470 -0.016 0.000 0.273 287 S C 0.538 175.133 174.600 -0.007 0.000 1.152 287 S CA -0.462 57.689 58.200 -0.082 0.000 0.910 287 S CB 0.522 63.528 63.200 -0.323 0.000 1.105 287 S HN 0.484 nan 8.310 nan 0.000 0.465 288 T N 0.838 115.388 114.554 -0.007 0.000 3.023 288 T HA 0.671 5.012 4.350 -0.016 0.000 0.253 288 T C 0.431 175.141 174.700 0.016 0.000 1.038 288 T CA 0.384 62.479 62.100 -0.008 0.000 0.962 288 T CB 0.314 69.157 68.868 -0.041 0.000 1.018 288 T HN 1.140 nan 8.240 nan 0.000 0.521 289 A N 1.376 124.229 122.820 0.054 0.000 2.574 289 A HA 0.716 5.027 4.320 -0.016 0.000 0.297 289 A C -3.258 174.443 177.584 0.196 0.000 1.062 289 A CA -1.890 50.200 52.037 0.087 0.000 0.686 289 A CB 0.924 19.953 19.000 0.048 0.000 1.285 289 A HN -0.005 nan 8.150 nan 0.000 0.403 290 P HA 0.170 nan 4.420 nan 0.000 0.256 290 P C -0.763 176.706 177.300 0.282 0.000 1.173 290 P CA 1.176 64.385 63.100 0.183 0.000 0.768 290 P CB -0.108 31.676 31.700 0.140 0.000 0.758 291 H N 0.596 119.754 119.070 0.148 0.000 3.003 291 H HA 0.384 4.966 4.556 0.043 0.000 0.327 291 H C -1.689 173.831 175.328 0.321 0.000 1.353 291 H CA -1.015 55.162 56.048 0.215 0.000 1.142 291 H CB 0.325 30.197 29.762 0.182 0.000 1.864 291 H HN -0.051 nan 8.280 nan 0.000 0.529 292 V N 2.022 122.152 119.914 0.360 0.000 2.407 292 V HA 0.136 4.246 4.120 -0.016 0.000 0.278 292 V C 0.007 176.429 176.094 0.547 0.000 1.037 292 V CA -0.422 62.113 62.300 0.392 0.000 0.900 292 V CB 0.517 32.610 31.823 0.450 0.000 0.983 292 V HN 0.874 nan 8.190 nan 0.000 0.459 293 H N 5.136 124.452 119.070 0.410 0.000 2.597 293 H HA 0.467 5.012 4.556 -0.018 0.000 0.303 293 H C -1.099 174.433 175.328 0.341 0.000 1.057 293 H CA -0.629 55.689 56.048 0.450 0.000 1.261 293 H CB 0.699 30.749 29.762 0.480 0.000 1.397 293 H HN 0.551 nan 8.280 nan 0.000 0.461 294 F N 4.818 124.826 119.950 0.097 0.000 2.420 294 F HA 0.330 4.836 4.527 -0.034 0.000 0.342 294 F C -0.835 174.896 175.800 -0.115 0.000 1.113 294 F CA -0.495 57.493 58.000 -0.021 0.000 1.059 294 F CB 1.386 40.374 39.000 -0.021 0.000 1.128 294 F HN 0.667 nan 8.300 nan 0.000 0.475 295 Q N 6.480 125.805 119.800 -0.792 0.000 2.285 295 Q HA 0.386 4.716 4.340 -0.016 0.000 0.269 295 Q C -1.550 173.896 176.000 -0.922 0.000 1.030 295 Q CA -0.925 54.521 55.803 -0.595 0.000 0.788 295 Q CB 1.664 30.437 28.738 0.059 0.000 1.266 295 Q HN 0.871 nan 8.270 nan 0.000 0.438 296 R N 3.845 123.887 120.500 -0.763 0.000 2.589 296 R HA 0.677 5.007 4.340 -0.016 0.000 0.293 296 R C -1.241 174.828 176.300 -0.385 0.000 0.963 296 R CA -0.377 55.358 56.100 -0.609 0.000 0.905 296 R CB 1.224 31.209 30.300 -0.525 0.000 1.144 296 R HN 0.716 nan 8.270 nan 0.000 0.459 297 M N 1.497 120.901 119.600 -0.326 0.000 2.386 297 M HA 0.311 4.781 4.480 -0.016 0.000 0.293 297 M C -1.138 175.087 176.300 -0.124 0.000 1.120 297 M CA -0.494 54.684 55.300 -0.203 0.000 0.909 297 M CB 2.782 35.218 32.600 -0.273 0.000 1.661 297 M HN 0.454 nan 8.290 nan 0.000 0.452 298 S N 0.913 116.582 115.700 -0.052 0.000 2.519 298 S HA 0.711 5.171 4.470 -0.016 0.000 0.309 298 S C 0.537 175.125 174.600 -0.020 0.000 1.100 298 S CA 0.057 58.223 58.200 -0.055 0.000 1.059 298 S CB 1.604 64.773 63.200 -0.052 0.000 1.008 298 S HN 1.105 nan 8.310 nan 0.000 0.478 299 G N 1.883 110.632 108.800 -0.086 0.000 2.157 299 G HA2 0.131 4.082 3.960 -0.016 0.000 0.239 299 G HA3 0.131 4.082 3.960 -0.016 0.000 0.239 299 G C 0.333 174.914 174.900 -0.532 0.000 0.982 299 G CA -0.025 44.981 45.100 -0.157 0.000 0.650 299 G HN 1.426 nan 8.290 nan 0.000 0.527 300 G N -1.298 107.129 108.800 -0.622 0.000 2.328 300 G HA2 0.512 4.463 3.960 -0.016 0.000 0.299 300 G HA3 0.512 4.463 3.960 -0.016 0.000 0.299 300 G C -1.094 173.331 174.900 -0.792 0.000 1.435 300 G CA -0.433 43.978 45.100 -1.148 0.000 0.865 300 G HN 0.817 nan 8.290 nan 0.000 0.601 301 I N 1.198 121.341 120.570 -0.711 0.000 2.331 301 I HA 0.683 4.843 4.170 -0.016 0.000 0.292 301 I C 0.790 176.809 176.117 -0.165 0.000 0.998 301 I CA 0.428 61.422 61.300 -0.511 0.000 1.267 301 I CB 1.344 39.046 38.000 -0.496 0.000 1.386 301 I HN 1.318 nan 8.210 nan 0.000 0.476 302 G N 4.370 112.996 108.800 -0.290 0.000 2.347 302 G HA2 -0.119 3.832 3.960 -0.016 0.000 0.321 302 G HA3 -0.119 3.832 3.960 -0.016 0.000 0.321 302 G C -0.147 174.591 174.900 -0.270 0.000 1.412 302 G CA -0.768 44.248 45.100 -0.140 0.000 0.990 302 G HN 0.447 nan 8.290 nan 0.000 0.637 303 N N 0.306 118.835 118.700 -0.285 0.000 2.289 303 N HA -0.134 4.596 4.740 -0.016 0.000 0.184 303 N C 2.429 177.578 175.510 -0.601 0.000 1.016 303 N CA 1.678 54.371 53.050 -0.595 0.000 0.872 303 N CB -0.070 37.834 38.487 -0.970 0.000 0.973 303 N HN 0.783 nan 8.380 nan 0.000 0.433 304 Q N -0.299 119.197 119.800 -0.506 0.000 2.364 304 Q HA -0.126 4.204 4.340 -0.016 0.000 0.207 304 Q C 0.463 176.105 176.000 -0.597 0.000 0.970 304 Q CA 1.185 56.662 55.803 -0.544 0.000 0.888 304 Q CB -0.400 27.968 28.738 -0.616 0.000 0.951 304 Q HN 0.483 nan 8.270 nan 0.000 0.469 305 Y N 0.731 120.919 120.300 -0.186 0.000 2.458 305 Y HA 0.481 5.020 4.550 -0.020 0.000 0.256 305 Y C 1.109 176.927 175.900 -0.136 0.000 1.159 305 Y CA -0.390 57.622 58.100 -0.148 0.000 1.261 305 Y CB 0.209 38.566 38.460 -0.172 0.000 1.119 305 Y HN 0.125 nan 8.280 nan 0.000 0.524 306 A N 1.433 124.239 122.820 -0.025 0.000 2.511 306 A HA 0.454 4.765 4.320 -0.016 0.000 0.242 306 A C 0.244 177.875 177.584 0.079 0.000 1.069 306 A CA -0.005 52.048 52.037 0.026 0.000 0.763 306 A CB -0.224 18.894 19.000 0.197 0.000 1.001 306 A HN 0.205 nan 8.150 nan 0.000 0.498 307 V N 0.020 119.900 119.914 -0.058 0.000 3.046 307 V HA 0.577 4.687 4.120 -0.016 0.000 0.316 307 V C -0.164 175.576 176.094 -0.590 0.000 1.104 307 V CA -1.165 61.039 62.300 -0.160 0.000 1.006 307 V CB 1.769 33.505 31.823 -0.144 0.000 1.058 307 V HN 0.783 nan 8.190 nan 0.000 0.440 308 D N 3.274 123.211 120.400 -0.773 0.000 2.401 308 D HA 0.261 4.891 4.640 -0.016 0.000 0.254 308 D C -1.486 174.491 176.300 -0.538 0.000 1.192 308 D CA -1.558 51.733 54.000 -1.182 0.000 0.885 308 D CB 1.817 42.285 40.800 -0.552 0.000 1.147 308 D HN 0.572 nan 8.370 nan 0.000 0.478 309 P HA 0.004 nan 4.420 nan 0.000 0.249 309 P C 1.052 178.394 177.300 0.071 0.000 1.229 309 P CA 0.150 63.225 63.100 -0.043 0.000 0.788 309 P CB 0.378 32.154 31.700 0.126 0.000 1.072 310 T N 0.761 115.300 114.554 -0.026 0.000 2.652 310 T HA -0.146 4.194 4.350 -0.016 0.000 0.267 310 T C 2.072 176.791 174.700 0.032 0.000 1.039 310 T CA 2.454 64.565 62.100 0.017 0.000 1.153 310 T CB -0.712 68.153 68.868 -0.006 0.000 0.863 310 T HN 0.355 nan 8.240 nan 0.000 0.428 311 S N 0.609 116.325 115.700 0.027 0.000 2.406 311 S HA -0.103 4.357 4.470 -0.016 0.000 0.228 311 S C 1.927 176.555 174.600 0.046 0.000 1.020 311 S CA 0.676 58.892 58.200 0.026 0.000 0.965 311 S CB -0.826 62.385 63.200 0.018 0.000 0.798 311 S HN 0.569 nan 8.310 nan 0.000 0.488 312 Y N 2.407 122.698 120.300 -0.016 0.000 2.145 312 Y HA 0.039 4.578 4.550 -0.019 0.000 0.286 312 Y C 1.978 177.873 175.900 -0.008 0.000 1.145 312 Y CA 1.382 59.484 58.100 0.004 0.000 1.148 312 Y CB -0.480 38.007 38.460 0.045 0.000 0.981 312 Y HN 0.211 nan 8.280 nan 0.000 0.507 313 L N 0.109 121.313 121.223 -0.031 0.000 2.046 313 L HA -0.252 4.078 4.340 -0.016 0.000 0.208 313 L C 2.692 179.457 176.870 -0.177 0.000 1.077 313 L CA 1.912 56.663 54.840 -0.148 0.000 0.747 313 L CB -0.720 41.318 42.059 -0.036 0.000 0.896 313 L HN 0.297 nan 8.230 nan 0.000 0.432 314 Q N 0.172 119.911 119.800 -0.102 0.000 2.170 314 Q HA -0.206 4.124 4.340 -0.016 0.000 0.203 314 Q C 2.051 177.978 176.000 -0.121 0.000 0.976 314 Q CA 1.988 57.737 55.803 -0.090 0.000 0.858 314 Q CB 0.044 28.754 28.738 -0.046 0.000 0.907 314 Q HN 0.583 nan 8.270 nan 0.000 0.433 315 S N -0.499 115.103 115.700 -0.163 0.000 2.593 315 S HA 0.159 4.619 4.470 -0.016 0.000 0.217 315 S C 0.630 175.098 174.600 -0.218 0.000 0.966 315 S CA -0.531 57.571 58.200 -0.164 0.000 0.914 315 S CB 0.172 63.293 63.200 -0.132 0.000 0.776 315 S HN 0.122 nan 8.310 nan 0.000 0.523 316 R N 0.000 120.324 120.500 -0.294 0.000 2.786 316 R HA 0.000 4.330 4.340 -0.016 0.000 0.208 316 R CA 0.000 55.944 56.100 -0.261 0.000 0.921 316 R CB 0.000 30.119 30.300 -0.302 0.000 0.687 316 R HN 0.000 nan 8.270 nan 0.000 0.535