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 3n70_1_G DATA FIRST_RESID 154 DATA SEQUENCE QYRRRLQQLS ETDIAVWLYG APGTGRXTGA RYLHQFGRNA QGEFVYRELT DATA SEQUENCE PDNAPQLNDF IALAQGGTLV LSHPEHLTRE QQYHLVQLQS QEHRPFRLIG DATA SEQUENCE IGDTSLVELA ASXXIIAELY YCFAXTQIAC 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 154 Q HA 0.000 nan 4.340 nan 0.000 0.214 154 Q C 0.000 176.072 176.000 0.119 0.000 1.003 154 Q CA 0.000 55.839 55.803 0.059 0.000 1.022 154 Q CB 0.000 28.762 28.738 0.039 0.000 1.108 155 Y N 2.044 122.323 120.300 -0.036 0.000 2.224 155 Y HA -0.033 4.517 4.550 -0.000 0.000 0.289 155 Y C 2.562 178.440 175.900 -0.037 0.000 1.146 155 Y CA 2.905 60.977 58.100 -0.047 0.000 1.182 155 Y CB -0.973 37.446 38.460 -0.067 0.000 0.983 155 Y HN 0.628 nan 8.280 nan 0.000 0.524 156 R N 0.517 121.036 120.500 0.032 0.000 2.096 156 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 156 R C 2.447 178.739 176.300 -0.013 0.000 1.127 156 R CA 2.400 58.440 56.100 -0.099 0.000 0.968 156 R CB -1.842 28.397 30.300 -0.102 0.000 0.861 156 R HN 0.537 nan 8.270 nan 0.000 0.440 157 R N 0.901 121.419 120.500 0.029 0.000 2.081 157 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 157 R C 2.389 178.720 176.300 0.052 0.000 1.131 157 R CA 2.019 58.136 56.100 0.027 0.000 0.960 157 R CB -0.972 29.345 30.300 0.029 0.000 0.856 157 R HN 0.643 nan 8.270 nan 0.000 0.436 158 R N -0.206 120.353 120.500 0.097 0.000 2.073 158 R HA 0.009 4.349 4.340 -0.000 0.000 0.234 158 R C 2.190 178.563 176.300 0.121 0.000 1.134 158 R CA 1.619 57.787 56.100 0.113 0.000 0.952 158 R CB -0.732 29.650 30.300 0.136 0.000 0.850 158 R HN 0.374 nan 8.270 nan 0.000 0.433 159 L N 0.911 122.220 121.223 0.142 0.000 2.046 159 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 159 L C 2.325 179.224 176.870 0.048 0.000 1.077 159 L CA 1.866 56.760 54.840 0.090 0.000 0.747 159 L CB -0.849 41.182 42.059 -0.046 0.000 0.896 159 L HN 0.375 nan 8.230 nan 0.000 0.432 160 Q N -1.405 118.399 119.800 0.007 0.000 2.084 160 Q HA -0.272 4.067 4.340 -0.000 0.000 0.202 160 Q C 2.244 178.252 176.000 0.015 0.000 0.978 160 Q CA 2.210 58.005 55.803 -0.014 0.000 0.844 160 Q CB 0.030 28.739 28.738 -0.048 0.000 0.898 160 Q HN 0.727 nan 8.270 nan 0.000 0.426 161 Q N 0.503 120.322 119.800 0.031 0.000 2.124 161 Q HA -0.110 4.229 4.340 -0.000 0.000 0.202 161 Q C 1.851 177.883 176.000 0.054 0.000 0.977 161 Q CA 1.407 57.233 55.803 0.038 0.000 0.850 161 Q CB -0.840 27.923 28.738 0.043 0.000 0.901 161 Q HN 0.488 nan 8.270 nan 0.000 0.429 162 L N 0.620 121.887 121.223 0.073 0.000 2.265 162 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 162 L C 2.585 179.511 176.870 0.093 0.000 1.117 162 L CA 1.171 56.066 54.840 0.091 0.000 0.782 162 L CB -0.255 41.873 42.059 0.115 0.000 0.914 162 L HN 0.395 nan 8.230 nan 0.000 0.441 163 S N 0.020 115.771 115.700 0.085 0.000 2.399 163 S HA -0.204 4.266 4.470 -0.000 0.000 0.231 163 S C 2.232 176.879 174.600 0.079 0.000 1.022 163 S CA 1.529 59.785 58.200 0.094 0.000 0.983 163 S CB -0.211 63.043 63.200 0.089 0.000 0.803 163 S HN 0.665 nan 8.310 nan 0.000 0.480 164 E N 1.107 121.344 120.200 0.061 0.000 2.338 164 E HA -0.010 4.340 4.350 -0.000 0.000 0.197 164 E C 1.134 177.765 176.600 0.051 0.000 1.007 164 E CA 1.214 57.644 56.400 0.049 0.000 0.849 164 E CB -0.671 29.052 29.700 0.038 0.000 0.774 164 E HN 0.699 nan 8.360 nan 0.000 0.506 165 T N -2.158 112.433 114.554 0.061 0.000 2.907 165 T HA 0.455 4.805 4.350 -0.000 0.000 0.290 165 T C -0.733 174.011 174.700 0.073 0.000 1.066 165 T CA -0.135 61.998 62.100 0.056 0.000 1.012 165 T CB 1.925 70.824 68.868 0.051 0.000 1.184 165 T HN 0.069 nan 8.240 nan 0.000 0.522 166 D N 0.923 121.360 120.400 0.063 0.000 2.892 166 D HA 0.242 4.881 4.640 -0.000 0.000 0.291 166 D C 0.609 176.949 176.300 0.067 0.000 1.341 166 D CA -0.513 53.534 54.000 0.078 0.000 0.844 166 D CB -0.744 40.093 40.800 0.062 0.000 1.093 166 D HN 0.802 nan 8.370 nan 0.000 0.480 167 I N -2.855 117.760 120.570 0.076 0.000 2.783 167 I HA 0.742 4.912 4.170 -0.000 0.000 0.312 167 I C 0.118 176.307 176.117 0.119 0.000 0.988 167 I CA -1.582 59.754 61.300 0.060 0.000 1.182 167 I CB 1.395 39.426 38.000 0.052 0.000 1.368 167 I HN -0.093 nan 8.210 nan 0.000 0.511 168 A N 3.600 126.478 122.820 0.097 0.000 2.409 168 A HA 0.606 4.926 4.320 -0.000 0.000 0.262 168 A C -0.281 177.639 177.584 0.560 0.000 1.113 168 A CA -0.356 51.805 52.037 0.206 0.000 0.790 168 A CB 0.284 19.138 19.000 -0.243 0.000 1.046 168 A HN 0.548 nan 8.150 nan 0.000 0.496 169 V N 2.576 122.946 119.914 0.761 0.000 2.495 169 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 169 V C -0.798 175.292 176.094 -0.007 0.000 1.031 169 V CA -0.407 62.164 62.300 0.452 0.000 0.871 169 V CB 1.596 33.566 31.823 0.246 0.000 0.988 169 V HN 0.958 nan 8.190 nan 0.000 0.432 170 W N 6.762 127.756 121.300 -0.510 0.000 2.532 170 W HA 0.771 5.431 4.660 -0.000 0.000 0.321 170 W C -1.708 174.678 176.519 -0.221 0.000 1.037 170 W CA -0.690 56.179 57.345 -0.794 0.000 1.220 170 W CB 1.586 30.375 29.460 -1.118 0.000 1.361 170 W HN 0.359 nan 8.180 nan 0.000 0.468 171 L N 7.403 128.173 121.223 -0.755 0.000 2.333 171 L HA 0.484 4.824 4.340 -0.000 0.000 0.280 171 L C -0.799 175.477 176.870 -0.990 0.000 1.004 171 L CA -1.772 52.716 54.840 -0.586 0.000 0.820 171 L CB -0.066 41.776 42.059 -0.361 0.000 1.247 171 L HN 0.453 nan 8.230 nan 0.000 0.416 172 Y N -0.289 119.515 120.300 -0.827 0.000 2.341 172 Y HA 0.988 5.538 4.550 -0.000 0.000 0.338 172 Y C 0.225 175.958 175.900 -0.278 0.000 0.965 172 Y CA -1.015 56.708 58.100 -0.628 0.000 1.108 172 Y CB 1.974 40.338 38.460 -0.161 0.000 1.180 172 Y HN 0.764 nan 8.280 nan 0.000 0.458 173 G N 1.093 109.758 108.800 -0.225 0.000 2.692 173 G HA2 0.624 4.584 3.960 -0.000 0.000 0.291 173 G HA3 0.624 4.584 3.960 -0.000 0.000 0.291 173 G C -1.448 173.396 174.900 -0.093 0.000 1.423 173 G CA -0.798 44.188 45.100 -0.191 0.000 0.843 173 G HN 0.984 nan 8.290 nan 0.000 0.486 174 A N 0.777 123.558 122.820 -0.065 0.000 2.425 174 A HA 0.696 5.016 4.320 -0.000 0.000 0.242 174 A C -2.195 175.359 177.584 -0.050 0.000 1.077 174 A CA -0.824 51.191 52.037 -0.035 0.000 0.781 174 A CB -0.090 18.897 19.000 -0.023 0.000 1.020 174 A HN 0.398 nan 8.150 nan 0.000 0.494 175 P HA 0.284 nan 4.420 nan 0.000 0.268 175 P C 0.945 178.222 177.300 -0.038 0.000 1.205 175 P CA 1.842 64.919 63.100 -0.038 0.000 0.771 175 P CB 0.730 32.421 31.700 -0.015 0.000 0.858 176 G N 1.761 110.533 108.800 -0.047 0.000 2.179 176 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 176 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 176 G C 1.255 176.125 174.900 -0.051 0.000 0.977 176 G CA 0.577 45.651 45.100 -0.043 0.000 0.641 176 G HN 0.494 nan 8.290 nan 0.000 0.533 177 T N -0.108 114.407 114.554 -0.065 0.000 2.833 177 T HA 0.279 4.629 4.350 -0.000 0.000 0.269 177 T C 2.318 176.983 174.700 -0.059 0.000 1.054 177 T CA 2.867 64.923 62.100 -0.073 0.000 1.135 177 T CB -0.502 68.300 68.868 -0.109 0.000 0.869 177 T HN 2.158 nan 8.240 nan 0.000 0.466 178 G N 1.744 110.498 108.800 -0.076 0.000 2.157 178 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 178 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 178 G C 0.219 175.061 174.900 -0.096 0.000 0.979 178 G CA 0.253 45.297 45.100 -0.093 0.000 0.650 178 G HN 0.725 nan 8.290 nan 0.000 0.529 182 G N 1.439 110.092 108.800 -0.245 0.000 2.422 182 G HA2 0.071 4.031 3.960 -0.000 0.000 0.218 182 G HA3 0.071 4.031 3.960 -0.000 0.000 0.218 182 G C 1.690 176.603 174.900 0.021 0.000 1.146 182 G CA 1.373 46.358 45.100 -0.192 0.000 0.769 182 G HN 0.677 nan 8.290 nan 0.000 0.547 183 A N 0.661 123.522 122.820 0.068 0.000 1.902 183 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 183 A C 2.313 180.070 177.584 0.288 0.000 1.181 183 A CA 1.847 54.010 52.037 0.211 0.000 0.623 183 A CB -0.458 18.676 19.000 0.223 0.000 0.818 183 A HN 0.369 nan 8.150 nan 0.000 0.443 184 R N -1.974 118.588 120.500 0.103 0.000 2.081 184 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 184 R C 1.865 178.159 176.300 -0.010 0.000 1.131 184 R CA 1.730 57.604 56.100 -0.376 0.000 0.960 184 R CB -0.408 29.691 30.300 -0.335 0.000 0.856 184 R HN 0.531 nan 8.270 nan 0.000 0.436 185 Y N 0.421 120.684 120.300 -0.062 0.000 2.181 185 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 185 Y C 2.522 178.506 175.900 0.139 0.000 1.146 185 Y CA 1.192 59.336 58.100 0.073 0.000 1.164 185 Y CB -1.020 37.492 38.460 0.086 0.000 0.982 185 Y HN 0.108 nan 8.280 nan 0.000 0.515 186 L N -0.337 121.057 121.223 0.284 0.000 2.046 186 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 186 L C 2.484 179.484 176.870 0.217 0.000 1.077 186 L CA 2.717 57.701 54.840 0.240 0.000 0.747 186 L CB -1.748 40.447 42.059 0.227 0.000 0.896 186 L HN 0.527 nan 8.230 nan 0.000 0.432 187 H N -1.293 117.843 119.070 0.110 0.000 2.321 187 H HA -0.223 4.333 4.556 -0.000 0.000 0.300 187 H C 2.386 177.684 175.328 -0.051 0.000 1.087 187 H CA 2.195 58.288 56.048 0.076 0.000 1.319 187 H CB 0.298 30.139 29.762 0.131 0.000 1.379 187 H HN 0.719 nan 8.280 nan 0.000 0.501 188 Q N -0.386 119.255 119.800 -0.264 0.000 2.050 188 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 188 Q C 1.625 177.287 176.000 -0.562 0.000 0.980 188 Q CA 1.995 57.474 55.803 -0.540 0.000 0.840 188 Q CB 0.037 28.341 28.738 -0.722 0.000 0.898 188 Q HN 0.396 nan 8.270 nan 0.000 0.424 189 F N -0.614 119.252 119.950 -0.141 0.000 2.765 189 F HA 0.257 4.784 4.527 -0.000 0.000 0.302 189 F C 1.193 176.956 175.800 -0.061 0.000 1.111 189 F CA 0.006 57.944 58.000 -0.103 0.000 1.359 189 F CB -0.087 38.857 39.000 -0.095 0.000 1.097 189 F HN -0.027 nan 8.300 nan 0.000 0.577 190 G N 0.366 109.203 108.800 0.061 0.000 2.634 190 G HA2 0.201 4.161 3.960 -0.000 0.000 0.255 190 G HA3 0.201 4.161 3.960 -0.000 0.000 0.255 190 G C 0.897 175.805 174.900 0.013 0.000 1.205 190 G CA -0.602 44.536 45.100 0.063 0.000 0.884 190 G HN 0.276 nan 8.290 nan 0.000 0.549 191 R N 0.013 120.540 120.500 0.044 0.000 2.081 191 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 191 R C 0.381 176.691 176.300 0.016 0.000 1.131 191 R CA 0.997 57.116 56.100 0.032 0.000 0.960 191 R CB -0.234 30.098 30.300 0.053 0.000 0.856 191 R HN 0.299 nan 8.270 nan 0.000 0.436 192 N N 1.199 119.928 118.700 0.047 0.000 3.259 192 N HA 0.147 4.887 4.740 -0.000 0.000 0.308 192 N C 0.350 175.787 175.510 -0.121 0.000 1.334 192 N CA 0.211 53.299 53.050 0.064 0.000 1.202 192 N CB 1.127 39.734 38.487 0.200 0.000 1.485 192 N HN 0.302 nan 8.380 nan 0.000 0.549 193 A N 0.613 123.285 122.820 -0.247 0.000 1.933 193 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 193 A C 2.060 179.447 177.584 -0.329 0.000 1.175 193 A CA 1.067 52.812 52.037 -0.487 0.000 0.628 193 A CB -0.010 18.805 19.000 -0.308 0.000 0.814 193 A HN 0.305 nan 8.150 nan 0.000 0.444 194 Q N 0.249 119.990 119.800 -0.098 0.000 2.124 194 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 194 Q C 1.347 177.417 176.000 0.117 0.000 0.977 194 Q CA 0.906 56.712 55.803 0.005 0.000 0.850 194 Q CB -1.164 27.583 28.738 0.015 0.000 0.901 194 Q HN 0.561 nan 8.270 nan 0.000 0.429 195 G N 1.543 110.477 108.800 0.223 0.000 2.491 195 G HA2 0.095 4.054 3.960 -0.000 0.000 0.238 195 G HA3 0.095 4.054 3.960 -0.000 0.000 0.238 195 G C -0.406 174.697 174.900 0.338 0.000 1.277 195 G CA -0.368 44.906 45.100 0.289 0.000 0.851 195 G HN 0.009 nan 8.290 nan 0.000 0.573 196 E N -0.331 119.965 120.200 0.159 0.000 2.413 196 E HA 0.152 4.502 4.350 -0.000 0.000 0.263 196 E C -0.574 176.018 176.600 -0.012 0.000 1.015 196 E CA -0.219 56.240 56.400 0.100 0.000 0.916 196 E CB 0.426 30.152 29.700 0.042 0.000 0.947 196 E HN 0.223 nan 8.360 nan 0.000 0.440 197 F N 4.638 124.471 119.950 -0.195 0.000 2.368 197 F HA 0.287 4.814 4.527 -0.000 0.000 0.362 197 F C -0.870 174.835 175.800 -0.159 0.000 1.137 197 F CA -0.707 57.099 58.000 -0.323 0.000 1.161 197 F CB 0.338 39.216 39.000 -0.203 0.000 1.265 197 F HN 0.079 nan 8.300 nan 0.000 0.530 198 V N 7.689 127.329 119.914 -0.457 0.000 2.409 198 V HA 0.244 4.363 4.120 -0.000 0.000 0.291 198 V C -1.115 174.698 176.094 -0.468 0.000 1.020 198 V CA -0.979 61.091 62.300 -0.383 0.000 0.848 198 V CB 1.138 32.785 31.823 -0.293 0.000 0.990 198 V HN 0.548 nan 8.190 nan 0.000 0.430 199 Y N 5.943 125.934 120.300 -0.515 0.000 2.341 199 Y HA 0.776 5.326 4.550 -0.000 0.000 0.338 199 Y C -0.340 175.342 175.900 -0.362 0.000 0.965 199 Y CA -0.999 56.841 58.100 -0.433 0.000 1.108 199 Y CB 1.224 39.454 38.460 -0.384 0.000 1.180 199 Y HN 0.499 nan 8.280 nan 0.000 0.458 200 R N 4.659 124.555 120.500 -1.006 0.000 2.494 200 R HA 0.243 4.583 4.340 -0.000 0.000 0.305 200 R C -1.068 174.634 176.300 -0.996 0.000 0.959 200 R CA -0.855 54.627 56.100 -1.029 0.000 0.864 200 R CB 1.659 31.364 30.300 -0.990 0.000 1.159 200 R HN 0.889 nan 8.270 nan 0.000 0.446 201 E N 3.837 123.559 120.200 -0.796 0.000 2.105 201 E HA 0.166 4.516 4.350 -0.000 0.000 0.285 201 E C -0.141 176.392 176.600 -0.112 0.000 1.055 201 E CA -0.349 55.853 56.400 -0.330 0.000 0.843 201 E CB 0.648 30.274 29.700 -0.124 0.000 1.067 201 E HN 0.353 nan 8.360 nan 0.000 0.398 202 L N 3.870 125.096 121.223 0.005 0.000 2.490 202 L HA 0.248 4.588 4.340 -0.000 0.000 0.274 202 L C 0.714 177.630 176.870 0.076 0.000 1.201 202 L CA 0.787 55.673 54.840 0.077 0.000 0.869 202 L CB 0.443 42.578 42.059 0.127 0.000 1.123 202 L HN 0.773 nan 8.230 nan 0.000 0.484 203 T N 2.143 116.738 114.554 0.069 0.000 2.769 203 T HA 0.465 4.815 4.350 -0.000 0.000 0.306 203 T C -2.298 172.428 174.700 0.044 0.000 1.400 203 T CA -1.149 60.976 62.100 0.042 0.000 1.007 203 T CB 1.337 70.221 68.868 0.026 0.000 1.392 203 T HN 0.125 nan 8.240 nan 0.000 0.500 204 P HA -0.007 nan 4.420 nan 0.000 0.215 204 P C 0.519 177.832 177.300 0.021 0.000 1.157 204 P CA 1.069 64.182 63.100 0.022 0.000 0.863 204 P CB 0.132 31.839 31.700 0.012 0.000 0.787 205 D N -1.165 119.248 120.400 0.023 0.000 2.144 205 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 205 D C 1.972 178.294 176.300 0.037 0.000 0.984 205 D CA 1.663 55.676 54.000 0.023 0.000 0.834 205 D CB -1.709 39.105 40.800 0.024 0.000 0.955 205 D HN 0.243 nan 8.370 nan 0.000 0.465 206 N N 0.996 119.740 118.700 0.074 0.000 2.166 206 N HA -0.050 4.690 4.740 -0.000 0.000 0.186 206 N C 2.016 177.564 175.510 0.063 0.000 1.019 206 N CA 1.894 55.040 53.050 0.160 0.000 0.856 206 N CB -0.740 37.879 38.487 0.220 0.000 0.993 206 N HN 0.306 nan 8.380 nan 0.000 0.426 207 A N 1.108 123.946 122.820 0.030 0.000 1.933 207 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 207 A C 0.283 177.810 177.584 -0.096 0.000 1.175 207 A CA 1.958 53.990 52.037 -0.008 0.000 0.628 207 A CB -1.090 17.922 19.000 0.021 0.000 0.814 207 A HN 0.496 nan 8.150 nan 0.000 0.444 208 P HA -0.139 nan 4.420 nan 0.000 0.218 208 P C 1.129 178.296 177.300 -0.221 0.000 1.149 208 P CA 1.207 64.238 63.100 -0.115 0.000 0.817 208 P CB -0.110 31.544 31.700 -0.076 0.000 0.785 209 Q N -0.997 118.601 119.800 -0.337 0.000 2.515 209 Q HA -0.047 4.293 4.340 -0.000 0.000 0.212 209 Q C 1.817 177.028 176.000 -1.315 0.000 0.970 209 Q CA 0.220 55.642 55.803 -0.634 0.000 0.941 209 Q CB -0.601 27.847 28.738 -0.483 0.000 0.998 209 Q HN 0.204 nan 8.270 nan 0.000 0.518 210 L N 0.325 121.004 121.223 -0.907 0.000 2.083 210 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 210 L C 1.469 178.111 176.870 -0.380 0.000 1.083 210 L CA 1.823 56.242 54.840 -0.701 0.000 0.752 210 L CB -0.562 41.397 42.059 -0.167 0.000 0.899 210 L HN 0.049 nan 8.230 nan 0.000 0.433 211 N N 0.522 119.076 118.700 -0.242 0.000 2.166 211 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 211 N C 1.459 176.922 175.510 -0.079 0.000 1.019 211 N CA 1.513 54.523 53.050 -0.067 0.000 0.856 211 N CB -0.382 38.090 38.487 -0.025 0.000 0.993 211 N HN 0.526 nan 8.380 nan 0.000 0.426 212 D N -0.086 120.198 120.400 -0.193 0.000 2.144 212 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 212 D C 1.679 178.028 176.300 0.081 0.000 0.984 212 D CA 0.701 54.656 54.000 -0.076 0.000 0.834 212 D CB -0.381 40.359 40.800 -0.100 0.000 0.955 212 D HN 0.234 nan 8.370 nan 0.000 0.465 213 F N 1.093 121.004 119.950 -0.065 0.000 2.134 213 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 213 F C 2.493 178.186 175.800 -0.177 0.000 1.097 213 F CA -0.163 57.761 58.000 -0.127 0.000 1.264 213 F CB -1.165 37.747 39.000 -0.145 0.000 1.001 213 F HN -0.034 nan 8.300 nan 0.000 0.479 214 I N -0.020 120.576 120.570 0.043 0.000 2.226 214 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 214 I C 2.608 178.754 176.117 0.048 0.000 1.100 214 I CA 1.240 62.534 61.300 -0.009 0.000 1.374 214 I CB -0.679 37.392 38.000 0.118 0.000 1.057 214 I HN 0.081 nan 8.210 nan 0.000 0.413 215 A N 0.805 123.664 122.820 0.066 0.000 1.902 215 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 215 A C 2.299 179.914 177.584 0.052 0.000 1.181 215 A CA 1.311 53.389 52.037 0.070 0.000 0.623 215 A CB -0.783 18.251 19.000 0.057 0.000 0.818 215 A HN 0.365 nan 8.150 nan 0.000 0.443 216 L N -0.853 120.394 121.223 0.040 0.000 2.046 216 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 216 L C 3.076 179.933 176.870 -0.022 0.000 1.077 216 L CA 1.051 55.903 54.840 0.019 0.000 0.747 216 L CB -0.505 41.569 42.059 0.025 0.000 0.896 216 L HN 0.454 nan 8.230 nan 0.000 0.432 217 A N -0.213 122.551 122.820 -0.092 0.000 2.019 217 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 217 A C 1.336 178.910 177.584 -0.016 0.000 1.164 217 A CA 0.582 52.498 52.037 -0.201 0.000 0.644 217 A CB -0.597 18.031 19.000 -0.620 0.000 0.805 217 A HN 0.513 nan 8.150 nan 0.000 0.449 218 Q N -0.570 119.290 119.800 0.100 0.000 2.315 218 Q HA 0.367 4.706 4.340 -0.000 0.000 0.289 218 Q C 0.787 176.888 176.000 0.169 0.000 1.044 218 Q CA 1.070 57.007 55.803 0.223 0.000 0.920 218 Q CB 0.057 28.904 28.738 0.183 0.000 1.214 218 Q HN 1.196 nan 8.270 nan 0.000 0.392 219 G N 1.681 110.599 108.800 0.196 0.000 2.179 219 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.260 219 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.260 219 G C 0.177 175.197 174.900 0.199 0.000 0.977 219 G CA -0.088 45.109 45.100 0.161 0.000 0.641 219 G HN 1.338 nan 8.290 nan 0.000 0.533 220 G N -1.566 107.369 108.800 0.225 0.000 2.690 220 G HA2 0.699 4.659 3.960 -0.000 0.000 0.291 220 G HA3 0.699 4.659 3.960 -0.000 0.000 0.291 220 G C -0.355 174.658 174.900 0.188 0.000 1.403 220 G CA 0.421 45.674 45.100 0.255 0.000 0.864 220 G HN 0.720 nan 8.290 nan 0.000 0.480 221 T N 0.469 115.095 114.554 0.121 0.000 2.928 221 T HA 0.327 4.677 4.350 -0.000 0.000 0.305 221 T C -0.208 174.418 174.700 -0.123 0.000 1.035 221 T CA 0.329 62.489 62.100 0.099 0.000 1.145 221 T CB 1.123 70.091 68.868 0.167 0.000 0.963 221 T HN 0.455 nan 8.240 nan 0.000 0.545 222 L N 4.675 125.832 121.223 -0.110 0.000 2.333 222 L HA 0.640 4.980 4.340 -0.000 0.000 0.280 222 L C -1.030 175.756 176.870 -0.141 0.000 1.004 222 L CA -0.516 54.142 54.840 -0.304 0.000 0.820 222 L CB 1.501 43.134 42.059 -0.711 0.000 1.247 222 L HN 0.467 nan 8.230 nan 0.000 0.416 223 V N 6.047 125.851 119.914 -0.183 0.000 2.495 223 V HA 0.562 4.682 4.120 -0.000 0.000 0.298 223 V C -0.294 175.839 176.094 0.066 0.000 1.031 223 V CA -0.643 61.647 62.300 -0.018 0.000 0.871 223 V CB 1.628 33.416 31.823 -0.059 0.000 0.988 223 V HN 0.585 nan 8.190 nan 0.000 0.432 224 L N 3.813 125.113 121.223 0.128 0.000 2.381 224 L HA 0.767 5.107 4.340 -0.000 0.000 0.268 224 L C -0.184 176.796 176.870 0.183 0.000 0.997 224 L CA -0.441 54.452 54.840 0.087 0.000 0.818 224 L CB 2.451 44.569 42.059 0.098 0.000 1.310 224 L HN 0.777 nan 8.230 nan 0.000 0.416 225 S N -0.066 115.738 115.700 0.174 0.000 2.502 225 S HA 0.475 4.944 4.470 -0.000 0.000 0.304 225 S C -0.077 174.634 174.600 0.184 0.000 1.097 225 S CA -0.580 57.736 58.200 0.193 0.000 1.045 225 S CB 1.243 64.671 63.200 0.379 0.000 1.019 225 S HN 0.784 nan 8.310 nan 0.000 0.481 226 H N 1.078 120.233 119.070 0.141 0.000 2.756 226 H HA -0.058 4.498 4.556 -0.000 0.000 0.315 226 H C -2.075 173.323 175.328 0.116 0.000 1.210 226 H CA 0.999 57.120 56.048 0.121 0.000 1.150 226 H CB -1.422 28.393 29.762 0.089 0.000 1.463 226 H HN 0.648 nan 8.280 nan 0.000 0.427 227 P HA -0.109 nan 4.420 nan 0.000 0.237 227 P C 1.471 178.873 177.300 0.171 0.000 1.178 227 P CA 0.946 64.159 63.100 0.190 0.000 0.766 227 P CB 0.210 32.045 31.700 0.224 0.000 0.876 228 E N 0.085 120.391 120.200 0.176 0.000 2.110 228 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 228 E C 1.014 177.680 176.600 0.110 0.000 0.988 228 E CA 1.432 57.916 56.400 0.140 0.000 0.804 228 E CB -1.809 27.978 29.700 0.145 0.000 0.745 228 E HN 0.445 nan 8.360 nan 0.000 0.458 229 H N 0.987 120.124 119.070 0.111 0.000 2.970 229 H HA 0.533 5.089 4.556 -0.000 0.000 0.226 229 H C -0.387 174.987 175.328 0.077 0.000 1.909 229 H CA -0.242 55.854 56.048 0.080 0.000 1.388 229 H CB -0.763 29.040 29.762 0.068 0.000 1.773 229 H HN 0.042 nan 8.280 nan 0.000 0.559 230 L N 1.237 122.506 121.223 0.077 0.000 2.381 230 L HA 0.435 4.775 4.340 -0.000 0.000 0.268 230 L C 0.411 177.315 176.870 0.056 0.000 0.997 230 L CA -0.532 54.352 54.840 0.072 0.000 0.818 230 L CB 2.668 44.782 42.059 0.092 0.000 1.310 230 L HN 0.479 nan 8.230 nan 0.000 0.416 231 T N 2.928 117.510 114.554 0.046 0.000 2.940 231 T HA 0.227 4.577 4.350 -0.000 0.000 0.309 231 T C 1.504 176.228 174.700 0.040 0.000 1.056 231 T CA 0.722 62.843 62.100 0.035 0.000 1.137 231 T CB 0.947 69.830 68.868 0.025 0.000 0.976 231 T HN 0.788 nan 8.240 nan 0.000 0.547 232 R N 2.526 123.045 120.500 0.032 0.000 2.081 232 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 232 R C 2.478 178.797 176.300 0.033 0.000 1.131 232 R CA 2.364 58.483 56.100 0.032 0.000 0.960 232 R CB -1.834 28.480 30.300 0.023 0.000 0.856 232 R HN 0.901 nan 8.270 nan 0.000 0.436 233 E N 0.687 120.902 120.200 0.025 0.000 2.077 233 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 233 E C 2.032 178.654 176.600 0.037 0.000 0.989 233 E CA 1.389 57.803 56.400 0.022 0.000 0.800 233 E CB -0.569 29.136 29.700 0.008 0.000 0.746 233 E HN 0.830 nan 8.360 nan 0.000 0.452 234 Q N -0.764 119.062 119.800 0.044 0.000 2.124 234 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 234 Q C 2.542 178.604 176.000 0.104 0.000 0.977 234 Q CA 1.570 57.416 55.803 0.072 0.000 0.850 234 Q CB -0.039 28.734 28.738 0.058 0.000 0.901 234 Q HN 0.695 nan 8.270 nan 0.000 0.429 235 Q N -1.672 118.176 119.800 0.080 0.000 2.224 235 Q HA -0.210 4.130 4.340 -0.000 0.000 0.203 235 Q C 2.112 178.157 176.000 0.075 0.000 0.970 235 Q CA 1.562 57.412 55.803 0.079 0.000 0.865 235 Q CB -0.258 28.519 28.738 0.064 0.000 0.922 235 Q HN 0.672 nan 8.270 nan 0.000 0.445 236 Y N -0.152 120.194 120.300 0.076 0.000 2.274 236 Y HA -0.259 4.291 4.550 -0.000 0.000 0.290 236 Y C 1.802 177.770 175.900 0.115 0.000 1.145 236 Y CA 1.968 60.111 58.100 0.071 0.000 1.203 236 Y CB -1.205 37.287 38.460 0.053 0.000 0.984 236 Y HN 0.391 nan 8.280 nan 0.000 0.533 237 H N -0.581 118.499 119.070 0.018 0.000 2.353 237 H HA -0.161 4.395 4.556 -0.000 0.000 0.300 237 H C 2.365 177.707 175.328 0.025 0.000 1.090 237 H CA 1.276 57.337 56.048 0.022 0.000 1.327 237 H CB -0.146 29.635 29.762 0.032 0.000 1.383 237 H HN 0.528 nan 8.280 nan 0.000 0.508 238 L N 0.237 121.458 121.223 -0.003 0.000 2.017 238 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 238 L C 2.701 179.519 176.870 -0.086 0.000 1.073 238 L CA 0.954 55.750 54.840 -0.073 0.000 0.745 238 L CB -0.153 41.921 42.059 0.024 0.000 0.894 238 L HN 0.196 nan 8.230 nan 0.000 0.432 239 V N -0.719 119.170 119.914 -0.041 0.000 2.343 239 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 239 V C 2.986 179.052 176.094 -0.047 0.000 1.051 239 V CA 2.216 64.482 62.300 -0.056 0.000 1.036 239 V CB -1.521 30.284 31.823 -0.031 0.000 0.654 239 V HN 0.622 nan 8.190 nan 0.000 0.451 240 Q N -0.098 119.700 119.800 -0.003 0.000 2.084 240 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 240 Q C 2.241 178.232 176.000 -0.015 0.000 0.978 240 Q CA 2.166 57.981 55.803 0.020 0.000 0.844 240 Q CB -0.806 27.989 28.738 0.095 0.000 0.898 240 Q HN 0.679 nan 8.270 nan 0.000 0.426 241 L N -0.034 121.145 121.223 -0.073 0.000 2.046 241 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 241 L C 2.887 179.637 176.870 -0.201 0.000 1.077 241 L CA 1.219 55.958 54.840 -0.169 0.000 0.747 241 L CB -0.201 41.660 42.059 -0.330 0.000 0.896 241 L HN 0.440 nan 8.230 nan 0.000 0.432 242 Q N -0.494 119.189 119.800 -0.195 0.000 2.124 242 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 242 Q C 2.459 178.380 176.000 -0.132 0.000 0.977 242 Q CA 1.805 57.493 55.803 -0.192 0.000 0.850 242 Q CB -0.555 28.077 28.738 -0.176 0.000 0.901 242 Q HN 0.583 nan 8.270 nan 0.000 0.429 243 S N 0.007 115.651 115.700 -0.093 0.000 2.399 243 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 243 S C 0.793 175.359 174.600 -0.056 0.000 1.022 243 S CA 0.174 58.336 58.200 -0.063 0.000 0.983 243 S CB -0.124 63.054 63.200 -0.038 0.000 0.803 243 S HN 0.371 nan 8.310 nan 0.000 0.480 244 Q N 0.575 120.342 119.800 -0.055 0.000 2.432 244 Q HA 0.355 4.695 4.340 -0.000 0.000 0.264 244 Q C 1.793 177.766 176.000 -0.046 0.000 1.035 244 Q CA 0.460 56.246 55.803 -0.029 0.000 0.908 244 Q CB 0.173 28.904 28.738 -0.011 0.000 1.280 244 Q HN 0.595 nan 8.270 nan 0.000 0.455 245 E N 1.762 121.946 120.200 -0.027 0.000 2.110 245 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 245 E C -0.191 176.242 176.600 -0.279 0.000 0.988 245 E CA 1.670 57.999 56.400 -0.120 0.000 0.804 245 E CB -0.421 29.244 29.700 -0.058 0.000 0.745 245 E HN 0.652 nan 8.360 nan 0.000 0.458 246 H N -0.699 118.353 119.070 -0.030 0.000 2.587 246 H HA 0.525 5.081 4.556 -0.000 0.000 0.325 246 H C -0.492 174.802 175.328 -0.055 0.000 1.012 246 H CA -0.779 55.251 56.048 -0.030 0.000 1.213 246 H CB 1.420 31.173 29.762 -0.014 0.000 1.431 246 H HN 0.218 nan 8.280 nan 0.000 0.492 247 R N 4.176 124.677 120.500 0.002 0.000 2.491 247 R HA 0.063 4.403 4.340 -0.000 0.000 0.283 247 R C -1.234 175.021 176.300 -0.074 0.000 1.072 247 R CA -1.254 54.789 56.100 -0.095 0.000 1.048 247 R CB 0.466 30.686 30.300 -0.133 0.000 0.983 247 R HN 0.570 nan 8.270 nan 0.000 0.450 248 P HA -0.134 nan 4.420 nan 0.000 0.216 248 P C -0.256 177.090 177.300 0.077 0.000 1.153 248 P CA 1.405 64.478 63.100 -0.046 0.000 0.848 248 P CB 0.092 31.750 31.700 -0.069 0.000 0.787 249 F N -2.707 117.270 119.950 0.045 0.000 2.645 249 F HA 0.653 5.180 4.527 -0.000 0.000 0.310 249 F C -0.229 175.612 175.800 0.069 0.000 1.102 249 F CA -2.317 55.721 58.000 0.063 0.000 0.952 249 F CB 0.749 39.779 39.000 0.050 0.000 1.326 249 F HN -0.343 nan 8.300 nan 0.000 0.456 250 R N 1.741 122.440 120.500 0.333 0.000 2.490 250 R HA 0.601 4.940 4.340 -0.000 0.000 0.280 250 R C -1.467 175.079 176.300 0.410 0.000 1.077 250 R CA -0.534 55.729 56.100 0.272 0.000 1.065 250 R CB 0.928 31.380 30.300 0.254 0.000 1.003 250 R HN 0.833 nan 8.270 nan 0.000 0.470 251 L N 5.763 127.187 121.223 0.335 0.000 2.305 251 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 251 L C -1.443 175.715 176.870 0.480 0.000 1.013 251 L CA -0.417 54.673 54.840 0.417 0.000 0.819 251 L CB 1.419 43.667 42.059 0.315 0.000 1.227 251 L HN 0.658 nan 8.230 nan 0.000 0.417 252 I N 4.252 125.066 120.570 0.407 0.000 2.465 252 I HA 0.686 4.856 4.170 -0.000 0.000 0.291 252 I C 0.387 176.636 176.117 0.220 0.000 1.014 252 I CA -0.083 61.399 61.300 0.303 0.000 1.093 252 I CB 2.071 40.164 38.000 0.154 0.000 1.267 252 I HN 0.736 nan 8.210 nan 0.000 0.431 253 G N 6.203 114.959 108.800 -0.074 0.000 2.416 253 G HA2 0.716 4.675 3.960 -0.000 0.000 0.324 253 G HA3 0.716 4.675 3.960 -0.000 0.000 0.324 253 G C -1.184 173.367 174.900 -0.582 0.000 1.194 253 G CA -0.341 44.688 45.100 -0.118 0.000 0.922 253 G HN 0.402 nan 8.290 nan 0.000 0.467 254 I N 1.829 122.179 120.570 -0.367 0.000 2.362 254 I HA 0.642 4.812 4.170 -0.000 0.000 0.289 254 I C 0.545 176.419 176.117 -0.406 0.000 0.994 254 I CA 0.057 61.045 61.300 -0.521 0.000 1.158 254 I CB 1.951 39.772 38.000 -0.298 0.000 1.315 254 I HN 0.583 nan 8.210 nan 0.000 0.451 255 G N 3.550 111.976 108.800 -0.623 0.000 2.659 255 G HA2 0.340 4.299 3.960 -0.000 0.000 0.296 255 G HA3 0.340 4.299 3.960 -0.000 0.000 0.296 255 G C -0.349 174.527 174.900 -0.040 0.000 1.369 255 G CA -0.441 44.619 45.100 -0.066 0.000 0.937 255 G HN 0.544 nan 8.290 nan 0.000 0.485 256 D N 0.107 120.547 120.400 0.067 0.000 2.144 256 D HA 0.183 4.823 4.640 -0.000 0.000 0.199 256 D C 1.764 178.197 176.300 0.222 0.000 0.984 256 D CA 2.356 56.412 54.000 0.094 0.000 0.834 256 D CB 0.143 40.992 40.800 0.082 0.000 0.955 256 D HN 0.788 nan 8.370 nan 0.000 0.465 257 T N -1.700 113.045 114.554 0.317 0.000 2.864 257 T HA 0.680 5.030 4.350 -0.000 0.000 0.289 257 T C 0.215 175.059 174.700 0.241 0.000 1.082 257 T CA -0.305 61.955 62.100 0.265 0.000 1.009 257 T CB 0.631 69.569 68.868 0.117 0.000 1.234 257 T HN 0.078 nan 8.240 nan 0.000 0.526 258 S N -0.305 115.274 115.700 -0.202 0.000 2.568 258 S HA 0.545 5.015 4.470 -0.000 0.000 0.282 258 S C 2.088 176.347 174.600 -0.569 0.000 1.338 258 S CA 0.264 58.094 58.200 -0.617 0.000 1.045 258 S CB -0.661 62.253 63.200 -0.477 0.000 0.873 258 S HN 1.980 nan 8.310 nan 0.000 0.516 259 L N 2.265 122.936 121.223 -0.919 0.000 2.079 259 L HA 0.122 4.461 4.340 -0.000 0.000 0.210 259 L C 3.021 179.698 176.870 -0.321 0.000 1.081 259 L CA 2.956 57.332 54.840 -0.774 0.000 0.752 259 L CB -2.160 39.462 42.059 -0.727 0.000 0.896 259 L HN 1.233 nan 8.230 nan 0.000 0.433 260 V N -0.829 118.927 119.914 -0.264 0.000 2.407 260 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 260 V C 2.281 178.267 176.094 -0.180 0.000 1.055 260 V CA 2.722 64.863 62.300 -0.265 0.000 1.049 260 V CB -0.754 30.907 31.823 -0.269 0.000 0.662 260 V HN 0.690 nan 8.190 nan 0.000 0.455 261 E N 0.511 120.621 120.200 -0.152 0.000 2.038 261 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 261 E C 2.443 179.008 176.600 -0.058 0.000 1.000 261 E CA 1.921 58.269 56.400 -0.086 0.000 0.803 261 E CB -0.516 29.149 29.700 -0.057 0.000 0.750 261 E HN 0.706 nan 8.360 nan 0.000 0.448 262 L N 1.074 122.263 121.223 -0.056 0.000 2.079 262 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 262 L C 2.591 179.450 176.870 -0.018 0.000 1.081 262 L CA 2.510 57.346 54.840 -0.008 0.000 0.752 262 L CB -1.845 40.223 42.059 0.014 0.000 0.896 262 L HN 0.312 nan 8.230 nan 0.000 0.433 263 A N -1.095 121.688 122.820 -0.062 0.000 1.970 263 A HA 0.331 4.651 4.320 -0.000 0.000 0.216 263 A C 2.660 180.207 177.584 -0.061 0.000 1.170 263 A CA 1.520 53.521 52.037 -0.061 0.000 0.645 263 A CB -0.695 18.242 19.000 -0.105 0.000 0.816 263 A HN 1.294 nan 8.150 nan 0.000 0.447 264 A N -0.179 122.597 122.820 -0.073 0.000 2.119 264 A HA 0.242 4.562 4.320 -0.000 0.000 0.216 264 A C 1.571 179.137 177.584 -0.030 0.000 1.152 264 A CA 0.766 52.768 52.037 -0.058 0.000 0.708 264 A CB -0.533 18.427 19.000 -0.067 0.000 0.805 264 A HN 0.392 nan 8.150 nan 0.000 0.460 269 I N 1.423 122.016 120.570 0.039 0.000 2.872 269 I HA 0.730 4.900 4.170 -0.000 0.000 0.291 269 I C 1.543 177.690 176.117 0.051 0.000 1.216 269 I CA 0.780 62.100 61.300 0.035 0.000 1.424 269 I CB 0.576 38.597 38.000 0.035 0.000 1.351 269 I HN 1.946 nan 8.210 nan 0.000 0.592 270 A N 2.755 125.600 122.820 0.043 0.000 1.903 270 A HA 0.292 4.612 4.320 -0.000 0.000 0.213 270 A C 2.337 180.003 177.584 0.137 0.000 1.185 270 A CA 1.734 53.816 52.037 0.076 0.000 0.628 270 A CB -1.024 17.984 19.000 0.014 0.000 0.830 270 A HN 1.709 nan 8.150 nan 0.000 0.446 271 E N 0.016 120.258 120.200 0.071 0.000 2.086 271 E HA -0.279 4.070 4.350 -0.000 0.000 0.200 271 E C 1.919 178.530 176.600 0.018 0.000 1.012 271 E CA 1.873 58.298 56.400 0.043 0.000 0.812 271 E CB -1.161 28.548 29.700 0.014 0.000 0.743 271 E HN 0.530 nan 8.360 nan 0.000 0.453 272 L N -0.539 120.695 121.223 0.018 0.000 2.021 272 L HA -0.171 4.168 4.340 -0.000 0.000 0.215 272 L C 2.591 179.460 176.870 -0.002 0.000 1.074 272 L CA 2.740 57.570 54.840 -0.017 0.000 0.760 272 L CB -0.760 41.318 42.059 0.032 0.000 0.889 272 L HN 0.642 nan 8.230 nan 0.000 0.433 273 Y N -1.248 119.035 120.300 -0.030 0.000 2.145 273 Y HA -0.345 4.205 4.550 0.000 0.000 0.286 273 Y C 2.576 178.468 175.900 -0.013 0.000 1.145 273 Y CA 2.658 60.745 58.100 -0.022 0.000 1.148 273 Y CB -1.091 37.332 38.460 -0.061 0.000 0.981 273 Y HN 0.271 nan 8.280 nan 0.000 0.507 274 Y N -0.085 120.195 120.300 -0.032 0.000 2.446 274 Y HA -0.212 4.338 4.550 -0.000 0.000 0.287 274 Y C 2.597 178.378 175.900 -0.198 0.000 1.159 274 Y CA 1.373 59.408 58.100 -0.108 0.000 1.297 274 Y CB -1.736 36.753 38.460 0.048 0.000 0.974 274 Y HN 0.621 nan 8.280 nan 0.000 0.557 275 C N -4.178 114.989 119.300 -0.222 0.000 2.865 275 C HA 0.322 4.782 4.460 -0.000 0.000 0.280 275 C C 1.916 176.791 174.990 -0.192 0.000 1.255 275 C CA -0.117 58.769 59.018 -0.220 0.000 1.705 275 C CB -1.447 26.128 27.740 -0.274 0.000 2.080 275 C HN 0.464 nan 8.230 nan 0.000 0.591 276 F N 2.274 122.103 119.950 -0.200 0.000 2.746 276 F HA 0.524 5.050 4.527 -0.000 0.000 0.297 276 F C 1.955 177.567 175.800 -0.315 0.000 1.113 276 F CA -0.694 57.215 58.000 -0.152 0.000 1.367 276 F CB -0.897 38.037 39.000 -0.110 0.000 1.111 276 F HN 0.249 nan 8.300 nan 0.000 0.590 280 Q N 1.818 121.769 119.800 0.253 0.000 2.348 280 Q HA 0.611 4.951 4.340 -0.000 0.000 0.265 280 Q C -0.603 175.685 176.000 0.480 0.000 0.998 280 Q CA -0.973 55.110 55.803 0.467 0.000 0.831 280 Q CB 1.775 30.748 28.738 0.391 0.000 1.251 280 Q HN 0.450 nan 8.270 nan 0.000 0.456 281 I N 1.899 122.647 120.570 0.297 0.000 2.362 281 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 281 I C 0.094 175.830 176.117 -0.636 0.000 0.994 281 I CA -0.827 60.421 61.300 -0.087 0.000 1.158 281 I CB 1.154 39.090 38.000 -0.106 0.000 1.315 281 I HN 0.567 nan 8.210 nan 0.000 0.451 282 A N 6.095 128.395 122.820 -0.867 0.000 2.362 282 A HA 0.496 4.816 4.320 -0.000 0.000 0.276 282 A C 0.141 177.253 177.584 -0.786 0.000 1.153 282 A CA -0.179 51.195 52.037 -1.105 0.000 0.813 282 A CB 0.071 18.640 19.000 -0.719 0.000 1.081 282 A HN 0.842 nan 8.150 nan 0.000 0.507 283 C N 0.000 118.899 119.300 -0.668 0.000 2.653 283 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 283 C CA 0.000 58.656 59.018 -0.604 0.000 1.963 283 C CB 0.000 27.547 27.740 -0.322 0.000 2.134 283 C HN 0.000 nan 8.230 nan 0.000 0.568