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 3lh4_1_A DATA FIRST_RESID 0 DATA SEQUENCE MELALRGGYR ERSNQDDPEY LELAHYATST WSAQQPGKTH FDTVVEVLKV DATA SEQUENCE ETQTVAGTNY RLTLKVAEST cELTSTYNKD TcQANANAAQ RTcTTVIYRN DATA SEQUENCE LQGEKSISSF EcAAA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.156 176.300 -0.241 0.000 1.140 0 M CA 0.000 55.304 55.300 0.007 0.000 0.988 0 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 1 E N 0.671 120.526 120.200 -0.575 0.000 2.430 1 E HA 0.734 5.084 4.350 -0.001 0.000 0.279 1 E C -1.453 174.673 176.600 -0.790 0.000 1.003 1 E CA -0.923 55.048 56.400 -0.716 0.000 0.801 1 E CB 2.861 32.409 29.700 -0.254 0.000 1.313 1 E HN 0.208 nan 8.360 nan 0.000 0.459 2 L N 1.257 122.165 121.223 -0.524 0.000 2.343 2 L HA 0.788 5.127 4.340 -0.001 0.000 0.278 2 L C -1.460 175.327 176.870 -0.138 0.000 0.996 2 L CA -0.628 54.061 54.840 -0.252 0.000 0.831 2 L CB 1.372 43.389 42.059 -0.070 0.000 1.232 2 L HN 0.823 nan 8.230 nan 0.000 0.413 3 A N 5.979 128.732 122.820 -0.111 0.000 2.267 3 A HA 0.762 5.081 4.320 -0.001 0.000 0.315 3 A C -1.417 176.129 177.584 -0.064 0.000 1.297 3 A CA -0.388 51.606 52.037 -0.073 0.000 0.865 3 A CB 1.028 19.990 19.000 -0.064 0.000 1.165 3 A HN 0.561 nan 8.150 nan 0.000 0.513 4 L N 1.719 122.905 121.223 -0.061 0.000 2.505 4 L HA 0.481 4.820 4.340 -0.001 0.000 0.259 4 L C -0.592 176.257 176.870 -0.036 0.000 0.952 4 L CA -0.190 54.613 54.840 -0.063 0.000 0.840 4 L CB 2.158 44.153 42.059 -0.106 0.000 1.358 4 L HN 0.757 nan 8.230 nan 0.000 0.409 5 R N 2.647 123.135 120.500 -0.019 0.000 2.202 5 R HA 0.674 5.013 4.340 -0.001 0.000 0.334 5 R C 0.257 176.560 176.300 0.006 0.000 1.036 5 R CA 0.206 56.310 56.100 0.006 0.000 0.878 5 R CB 0.858 31.161 30.300 0.005 0.000 1.067 5 R HN 0.951 nan 8.270 nan 0.000 0.457 6 G N 1.064 109.887 108.800 0.040 0.000 2.725 6 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.220 6 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.220 6 G C 0.534 175.426 174.900 -0.014 0.000 1.357 6 G CA -0.083 45.044 45.100 0.045 0.000 0.866 6 G HN 1.033 nan 8.290 nan 0.000 0.548 7 G N -2.396 106.399 108.800 -0.010 0.000 2.159 7 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.256 7 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.256 7 G C 0.491 175.327 174.900 -0.106 0.000 0.977 7 G CA 1.148 46.207 45.100 -0.068 0.000 0.652 7 G HN 1.664 nan 8.290 nan 0.000 0.531 8 Y N 1.100 121.382 120.300 -0.030 0.000 2.411 8 Y HA 0.539 5.089 4.550 -0.001 0.000 0.333 8 Y C 1.466 177.344 175.900 -0.037 0.000 1.186 8 Y CA 0.062 58.139 58.100 -0.038 0.000 1.381 8 Y CB 0.615 39.049 38.460 -0.042 0.000 1.273 8 Y HN 0.132 nan 8.280 nan 0.000 0.546 9 R N 2.150 122.733 120.500 0.137 0.000 2.514 9 R HA 0.214 4.553 4.340 -0.001 0.000 0.301 9 R C -0.602 175.731 176.300 0.056 0.000 0.962 9 R CA -1.140 55.000 56.100 0.067 0.000 0.882 9 R CB 1.553 31.872 30.300 0.031 0.000 1.143 9 R HN 0.545 nan 8.270 nan 0.000 0.452 10 E N 3.241 123.455 120.200 0.024 0.000 2.344 10 E HA 0.067 4.416 4.350 -0.001 0.000 0.270 10 E C -0.429 176.160 176.600 -0.018 0.000 1.021 10 E CA 0.191 56.584 56.400 -0.011 0.000 0.887 10 E CB 0.638 30.331 29.700 -0.012 0.000 0.997 10 E HN 0.293 nan 8.360 nan 0.000 0.429 11 R N 1.270 121.730 120.500 -0.067 0.000 2.803 11 R HA 0.324 4.663 4.340 -0.001 0.000 0.276 11 R C -0.052 176.205 176.300 -0.072 0.000 0.978 11 R CA -0.774 55.289 56.100 -0.062 0.000 0.939 11 R CB 1.418 31.616 30.300 -0.172 0.000 1.179 11 R HN 0.589 nan 8.270 nan 0.000 0.472 12 S N 0.341 116.044 115.700 0.006 0.000 2.632 12 S HA 0.056 4.526 4.470 -0.001 0.000 0.271 12 S C 0.859 175.498 174.600 0.065 0.000 1.260 12 S CA -0.483 57.729 58.200 0.019 0.000 1.010 12 S CB 0.883 64.109 63.200 0.043 0.000 0.965 12 S HN 0.636 nan 8.310 nan 0.000 0.534 13 N N 1.191 119.928 118.700 0.061 0.000 2.521 13 N HA -0.057 4.683 4.740 -0.001 0.000 0.188 13 N C 0.857 176.473 175.510 0.177 0.000 1.146 13 N CA 0.558 53.693 53.050 0.142 0.000 0.893 13 N CB -0.414 38.121 38.487 0.079 0.000 0.975 13 N HN 0.797 nan 8.380 nan 0.000 0.451 14 Q N -0.756 119.124 119.800 0.134 0.000 2.247 14 Q HA 0.124 4.463 4.340 -0.001 0.000 0.211 14 Q C 0.296 176.366 176.000 0.117 0.000 0.861 14 Q CA -0.171 55.695 55.803 0.105 0.000 0.949 14 Q CB 0.452 29.229 28.738 0.064 0.000 1.115 14 Q HN 0.257 nan 8.270 nan 0.000 0.507 15 D N 1.326 121.837 120.400 0.184 0.000 2.178 15 D HA -0.088 4.551 4.640 -0.001 0.000 0.201 15 D C 0.173 176.549 176.300 0.127 0.000 0.980 15 D CA 1.435 55.548 54.000 0.190 0.000 0.842 15 D CB 0.287 41.251 40.800 0.273 0.000 0.948 15 D HN 0.122 nan 8.370 nan 0.000 0.472 16 D N -2.353 118.087 120.400 0.067 0.000 2.937 16 D HA 0.065 4.705 4.640 -0.001 0.000 0.215 16 D C -2.191 173.957 176.300 -0.253 0.000 1.274 16 D CA -1.222 52.642 54.000 -0.227 0.000 0.869 16 D CB 2.316 42.779 40.800 -0.562 0.000 1.675 16 D HN -0.202 nan 8.370 nan 0.000 0.538 17 P HA -0.057 nan 4.420 nan 0.000 0.226 17 P C 0.979 178.205 177.300 -0.123 0.000 1.153 17 P CA 0.624 63.671 63.100 -0.088 0.000 0.777 17 P CB 0.572 32.239 31.700 -0.055 0.000 0.794 18 E N -0.786 119.259 120.200 -0.258 0.000 2.268 18 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 18 E C 1.461 177.950 176.600 -0.186 0.000 0.995 18 E CA 0.630 56.887 56.400 -0.238 0.000 0.836 18 E CB -0.291 29.231 29.700 -0.296 0.000 0.763 18 E HN 0.190 nan 8.360 nan 0.000 0.491 19 Y N 0.134 120.411 120.300 -0.038 0.000 2.165 19 Y HA -0.219 4.330 4.550 -0.001 0.000 0.286 19 Y C 2.172 178.070 175.900 -0.004 0.000 1.155 19 Y CA 0.951 59.029 58.100 -0.037 0.000 1.164 19 Y CB -0.829 37.640 38.460 0.014 0.000 0.978 19 Y HN 0.173 nan 8.280 nan 0.000 0.513 20 L N 0.566 121.894 121.223 0.174 0.000 2.056 20 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 20 L C 1.966 178.969 176.870 0.222 0.000 1.078 20 L CA 1.719 56.657 54.840 0.164 0.000 0.749 20 L CB -0.731 41.427 42.059 0.166 0.000 0.901 20 L HN 0.217 nan 8.230 nan 0.000 0.433 21 E N -0.394 119.898 120.200 0.154 0.000 2.058 21 E HA -0.256 4.093 4.350 -0.001 0.000 0.194 21 E C 2.249 178.956 176.600 0.179 0.000 0.997 21 E CA 1.722 58.215 56.400 0.156 0.000 0.801 21 E CB -0.379 29.345 29.700 0.040 0.000 0.746 21 E HN 0.509 nan 8.360 nan 0.000 0.450 22 L N 0.666 121.946 121.223 0.095 0.000 2.046 22 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 22 L C 2.599 179.597 176.870 0.213 0.000 1.077 22 L CA 1.021 55.935 54.840 0.125 0.000 0.747 22 L CB -0.484 41.544 42.059 -0.051 0.000 0.896 22 L HN 0.150 nan 8.230 nan 0.000 0.432 23 A N -0.864 122.039 122.820 0.138 0.000 1.908 23 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 23 A C 2.181 179.802 177.584 0.061 0.000 1.181 23 A CA 1.574 53.652 52.037 0.069 0.000 0.627 23 A CB -0.793 18.192 19.000 -0.024 0.000 0.818 23 A HN 0.429 nan 8.150 nan 0.000 0.445 24 H N -2.453 116.714 119.070 0.161 0.000 2.357 24 H HA -0.149 4.406 4.556 -0.001 0.000 0.301 24 H C 2.040 177.429 175.328 0.103 0.000 1.082 24 H CA 2.000 58.152 56.048 0.173 0.000 1.342 24 H CB -0.544 29.377 29.762 0.265 0.000 1.389 24 H HN 0.741 nan 8.280 nan 0.000 0.511 25 Y N 1.553 121.954 120.300 0.170 0.000 2.097 25 Y HA -0.241 4.308 4.550 -0.001 0.000 0.282 25 Y C 2.628 178.572 175.900 0.073 0.000 1.152 25 Y CA 1.694 59.848 58.100 0.089 0.000 1.136 25 Y CB -0.610 37.894 38.460 0.074 0.000 0.975 25 Y HN 0.105 nan 8.280 nan 0.000 0.498 26 A N -0.302 122.380 122.820 -0.230 0.000 1.877 26 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 26 A C 2.238 179.747 177.584 -0.124 0.000 1.186 26 A CA 2.364 54.261 52.037 -0.233 0.000 0.620 26 A CB -1.391 17.704 19.000 0.159 0.000 0.822 26 A HN 0.558 nan 8.150 nan 0.000 0.443 27 T N 0.442 115.006 114.554 0.018 0.000 2.737 27 T HA -0.131 4.218 4.350 -0.001 0.000 0.265 27 T C 2.402 177.031 174.700 -0.119 0.000 1.038 27 T CA 1.969 64.065 62.100 -0.007 0.000 1.144 27 T CB -0.438 68.504 68.868 0.124 0.000 0.866 27 T HN 0.781 nan 8.240 nan 0.000 0.434 28 S N 1.375 116.915 115.700 -0.267 0.000 2.355 28 S HA -0.135 4.334 4.470 -0.001 0.000 0.222 28 S C 2.199 176.743 174.600 -0.092 0.000 1.031 28 S CA 1.553 59.546 58.200 -0.345 0.000 0.993 28 S CB -1.186 61.346 63.200 -1.114 0.000 0.859 28 S HN 0.428 nan 8.310 nan 0.000 0.453 29 T N 0.804 115.245 114.554 -0.188 0.000 2.652 29 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 29 T C 1.209 175.829 174.700 -0.133 0.000 1.039 29 T CA 1.548 63.554 62.100 -0.156 0.000 1.153 29 T CB -0.623 68.050 68.868 -0.324 0.000 0.863 29 T HN 0.716 nan 8.240 nan 0.000 0.428 30 W N 2.460 123.512 121.300 -0.413 0.000 2.355 30 W HA -0.201 4.460 4.660 0.001 0.000 0.309 30 W C 2.738 179.025 176.519 -0.386 0.000 1.206 30 W CA 1.780 58.838 57.345 -0.478 0.000 1.284 30 W CB -0.514 28.367 29.460 -0.965 0.000 1.145 30 W HN 0.317 nan 8.180 nan 0.000 0.502 31 S N 0.646 116.173 115.700 -0.288 0.000 2.382 31 S HA -0.173 4.297 4.470 -0.001 0.000 0.228 31 S C 2.008 176.327 174.600 -0.468 0.000 1.027 31 S CA 1.356 59.281 58.200 -0.459 0.000 0.991 31 S CB -1.281 61.869 63.200 -0.084 0.000 0.823 31 S HN 0.364 nan 8.310 nan 0.000 0.469 32 A N 1.442 124.059 122.820 -0.337 0.000 2.076 32 A HA -0.095 4.225 4.320 -0.001 0.000 0.220 32 A C 2.153 179.541 177.584 -0.325 0.000 1.160 32 A CA 1.429 53.256 52.037 -0.350 0.000 0.653 32 A CB -0.607 18.276 19.000 -0.195 0.000 0.801 32 A HN 0.737 nan 8.150 nan 0.000 0.455 33 Q N -0.498 119.078 119.800 -0.374 0.000 2.319 33 Q HA 0.082 4.421 4.340 -0.001 0.000 0.202 33 Q C -0.212 175.554 176.000 -0.391 0.000 0.896 33 Q CA -0.095 55.511 55.803 -0.328 0.000 0.942 33 Q CB 0.290 28.860 28.738 -0.280 0.000 1.083 33 Q HN 0.529 nan 8.270 nan 0.000 0.510 34 Q N 2.151 121.637 119.800 -0.523 0.000 2.288 34 Q HA 0.224 4.563 4.340 -0.001 0.000 0.254 34 Q C -2.179 173.643 176.000 -0.297 0.000 0.932 34 Q CA -2.023 53.487 55.803 -0.488 0.000 0.902 34 Q CB 0.295 28.623 28.738 -0.683 0.000 1.203 34 Q HN 0.100 nan 8.270 nan 0.000 0.415 35 P HA 0.074 nan 4.420 nan 0.000 0.271 35 P C 0.488 177.710 177.300 -0.130 0.000 1.220 35 P CA 0.445 63.458 63.100 -0.146 0.000 0.768 35 P CB 0.634 32.271 31.700 -0.105 0.000 0.848 36 G N 2.191 110.921 108.800 -0.117 0.000 2.176 36 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.253 36 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.253 36 G C 0.167 175.006 174.900 -0.102 0.000 0.979 36 G CA -0.138 44.906 45.100 -0.093 0.000 0.641 36 G HN 0.586 nan 8.290 nan 0.000 0.530 37 K N 0.581 120.893 120.400 -0.146 0.000 2.249 37 K HA 0.480 4.799 4.320 -0.001 0.000 0.280 37 K C 1.644 178.134 176.600 -0.183 0.000 1.033 37 K CA 0.392 56.588 56.287 -0.151 0.000 0.946 37 K CB 0.825 33.200 32.500 -0.207 0.000 1.005 37 K HN 0.300 nan 8.250 nan 0.000 0.469 38 T N -1.262 113.190 114.554 -0.169 0.000 3.000 38 T HA 0.084 4.434 4.350 -0.001 0.000 0.248 38 T C 0.260 174.634 174.700 -0.544 0.000 1.034 38 T CA 0.196 62.096 62.100 -0.334 0.000 1.060 38 T CB -0.027 68.638 68.868 -0.339 0.000 0.983 38 T HN 0.546 nan 8.240 nan 0.000 0.482 39 H N -0.659 118.340 119.070 -0.119 0.000 2.747 39 H HA 0.575 5.131 4.556 -0.000 0.000 0.371 39 H C -1.103 174.157 175.328 -0.113 0.000 1.161 39 H CA -1.248 54.758 56.048 -0.071 0.000 1.167 39 H CB 0.873 30.660 29.762 0.042 0.000 1.732 39 H HN 0.032 nan 8.280 nan 0.000 0.544 40 F N 1.457 121.515 119.950 0.180 0.000 2.563 40 F HA 0.022 4.548 4.527 -0.002 0.000 0.363 40 F C 0.827 176.719 175.800 0.153 0.000 1.123 40 F CA 0.416 58.493 58.000 0.128 0.000 1.307 40 F CB 0.298 39.447 39.000 0.247 0.000 1.115 40 F HN 0.460 nan 8.300 nan 0.000 0.592 41 D N 0.768 121.334 120.400 0.276 0.000 2.329 41 D HA 0.290 4.929 4.640 -0.001 0.000 0.246 41 D C 0.157 176.629 176.300 0.287 0.000 1.111 41 D CA 0.101 54.253 54.000 0.254 0.000 0.941 41 D CB 1.540 42.487 40.800 0.244 0.000 1.169 41 D HN 0.469 nan 8.370 nan 0.000 0.441 42 T N -0.766 113.953 114.554 0.275 0.000 2.865 42 T HA 0.418 4.767 4.350 -0.001 0.000 0.294 42 T C -1.247 173.557 174.700 0.173 0.000 1.119 42 T CA -0.635 61.660 62.100 0.325 0.000 1.007 42 T CB 1.182 70.302 68.868 0.419 0.000 1.225 42 T HN -0.023 nan 8.240 nan 0.000 0.515 43 V N 3.781 123.734 119.914 0.065 0.000 2.385 43 V HA 0.255 4.374 4.120 -0.001 0.000 0.269 43 V C 1.343 177.447 176.094 0.017 0.000 1.043 43 V CA -0.186 62.065 62.300 -0.082 0.000 0.906 43 V CB 1.041 32.605 31.823 -0.432 0.000 0.995 43 V HN 0.842 nan 8.190 nan 0.000 0.467 44 V N 3.481 123.414 119.914 0.033 0.000 2.346 44 V HA 0.060 4.179 4.120 -0.001 0.000 0.244 44 V C 0.830 176.940 176.094 0.027 0.000 1.037 44 V CA 1.411 63.736 62.300 0.043 0.000 1.029 44 V CB -0.076 31.770 31.823 0.038 0.000 0.663 44 V HN 0.953 nan 8.190 nan 0.000 0.454 45 E N -1.170 119.031 120.200 0.003 0.000 2.363 45 E HA 0.345 4.695 4.350 -0.001 0.000 0.281 45 E C -1.784 174.804 176.600 -0.020 0.000 0.953 45 E CA -0.478 55.923 56.400 0.001 0.000 0.778 45 E CB 2.600 32.302 29.700 0.004 0.000 1.220 45 E HN -0.030 nan 8.360 nan 0.000 0.431 46 V N 5.892 125.799 119.914 -0.011 0.000 2.427 46 V HA 0.105 4.224 4.120 -0.001 0.000 0.268 46 V C 1.125 177.201 176.094 -0.030 0.000 1.046 46 V CA 0.190 62.477 62.300 -0.023 0.000 0.970 46 V CB 0.689 32.517 31.823 0.009 0.000 1.001 46 V HN 0.700 nan 8.190 nan 0.000 0.476 47 L N 3.405 124.596 121.223 -0.054 0.000 2.354 47 L HA 0.324 4.664 4.340 -0.001 0.000 0.212 47 L C 0.965 177.795 176.870 -0.067 0.000 1.091 47 L CA 0.715 55.522 54.840 -0.055 0.000 0.828 47 L CB 0.007 42.028 42.059 -0.063 0.000 0.973 47 L HN 0.531 nan 8.230 nan 0.000 0.461 48 K N 0.109 120.454 120.400 -0.091 0.000 2.557 48 K HA 0.528 4.847 4.320 -0.001 0.000 0.261 48 K C -1.876 174.638 176.600 -0.143 0.000 0.932 48 K CA -0.446 55.775 56.287 -0.110 0.000 0.829 48 K CB 2.948 35.377 32.500 -0.118 0.000 1.358 48 K HN -0.307 nan 8.250 nan 0.000 0.430 49 V N 2.915 122.723 119.914 -0.176 0.000 2.531 49 V HA 0.465 4.584 4.120 -0.001 0.000 0.301 49 V C -1.072 174.897 176.094 -0.208 0.000 1.034 49 V CA -0.723 61.421 62.300 -0.261 0.000 0.865 49 V CB 1.782 33.286 31.823 -0.531 0.000 0.995 49 V HN 0.796 nan 8.190 nan 0.000 0.424 50 E N 2.049 122.158 120.200 -0.152 0.000 2.292 50 E HA 0.678 5.028 4.350 -0.001 0.000 0.272 50 E C -0.848 175.836 176.600 0.140 0.000 0.881 50 E CA -0.709 55.667 56.400 -0.041 0.000 0.754 50 E CB 2.741 32.332 29.700 -0.182 0.000 1.201 50 E HN 0.820 nan 8.360 nan 0.000 0.425 51 T N -0.181 114.493 114.554 0.199 0.000 2.907 51 T HA 0.514 4.863 4.350 -0.001 0.000 0.292 51 T C -0.529 174.168 174.700 -0.006 0.000 1.043 51 T CA -0.909 61.260 62.100 0.116 0.000 1.003 51 T CB 1.741 70.576 68.868 -0.056 0.000 1.084 51 T HN 0.336 nan 8.240 nan 0.000 0.483 52 Q N 0.827 120.489 119.800 -0.230 0.000 2.304 52 Q HA 0.545 4.884 4.340 -0.001 0.000 0.270 52 Q C -1.265 174.602 176.000 -0.222 0.000 1.035 52 Q CA -0.747 54.840 55.803 -0.359 0.000 0.781 52 Q CB 2.607 30.950 28.738 -0.658 0.000 1.261 52 Q HN 0.806 nan 8.270 nan 0.000 0.444 53 T N 1.593 116.056 114.554 -0.150 0.000 2.848 53 T HA 0.423 4.773 4.350 -0.001 0.000 0.285 53 T C 0.174 174.836 174.700 -0.064 0.000 0.995 53 T CA -0.306 61.736 62.100 -0.097 0.000 0.970 53 T CB 1.804 70.626 68.868 -0.076 0.000 0.976 53 T HN 0.313 nan 8.240 nan 0.000 0.441 54 V N 1.362 121.258 119.914 -0.031 0.000 3.669 54 V HA 0.412 4.532 4.120 -0.001 0.000 0.203 54 V C 1.840 177.936 176.094 0.002 0.000 1.149 54 V CA 0.823 63.114 62.300 -0.016 0.000 1.346 54 V CB -0.437 31.378 31.823 -0.013 0.000 1.510 54 V HN 0.891 nan 8.190 nan 0.000 0.506 55 A N -0.035 122.803 122.820 0.029 0.000 2.050 55 A HA 0.576 4.895 4.320 -0.001 0.000 0.214 55 A C 1.510 179.111 177.584 0.028 0.000 1.577 55 A CA 0.880 52.935 52.037 0.030 0.000 0.752 55 A CB -1.139 17.887 19.000 0.044 0.000 1.220 55 A HN 0.573 nan 8.150 nan 0.000 0.543 56 G N -0.912 107.932 108.800 0.074 0.000 2.611 56 G HA2 0.462 4.421 3.960 -0.001 0.000 0.273 56 G HA3 0.462 4.421 3.960 -0.001 0.000 0.273 56 G C -0.513 174.385 174.900 -0.003 0.000 1.305 56 G CA 0.432 45.532 45.100 -0.000 0.000 1.010 56 G HN 0.316 nan 8.290 nan 0.000 0.509 57 T N 0.797 115.277 114.554 -0.122 0.000 2.861 57 T HA 0.348 4.697 4.350 -0.001 0.000 0.287 57 T C -0.501 174.106 174.700 -0.156 0.000 1.003 57 T CA -0.625 61.352 62.100 -0.205 0.000 0.977 57 T CB 1.337 69.955 68.868 -0.416 0.000 0.996 57 T HN 0.364 nan 8.240 nan 0.000 0.448 58 N N 2.013 120.660 118.700 -0.089 0.000 2.434 58 N HA 0.304 5.043 4.740 -0.001 0.000 0.272 58 N C -1.284 174.180 175.510 -0.077 0.000 1.040 58 N CA -0.214 52.870 53.050 0.057 0.000 0.956 58 N CB 0.577 39.151 38.487 0.146 0.000 1.108 58 N HN 0.525 nan 8.380 nan 0.000 0.481 59 Y N 0.856 121.285 120.300 0.215 0.000 2.385 59 Y HA 0.294 4.844 4.550 -0.001 0.000 0.341 59 Y C 0.875 176.849 175.900 0.123 0.000 0.965 59 Y CA -0.712 57.493 58.100 0.175 0.000 1.180 59 Y CB 0.999 39.557 38.460 0.163 0.000 1.139 59 Y HN 0.214 nan 8.280 nan 0.000 0.502 60 R N 4.955 125.548 120.500 0.155 0.000 2.215 60 R HA 0.539 4.879 4.340 -0.001 0.000 0.337 60 R C -1.672 174.556 176.300 -0.120 0.000 1.010 60 R CA -0.284 55.764 56.100 -0.086 0.000 0.871 60 R CB 0.186 30.193 30.300 -0.489 0.000 1.134 60 R HN 0.731 nan 8.270 nan 0.000 0.477 61 L N 3.889 125.052 121.223 -0.100 0.000 2.322 61 L HA 0.451 4.791 4.340 -0.001 0.000 0.281 61 L C -0.299 176.458 176.870 -0.189 0.000 1.014 61 L CA -0.879 53.891 54.840 -0.118 0.000 0.815 61 L CB 2.199 44.226 42.059 -0.053 0.000 1.247 61 L HN 0.581 nan 8.230 nan 0.000 0.421 62 T N 4.603 119.051 114.554 -0.177 0.000 2.767 62 T HA 0.668 5.018 4.350 -0.001 0.000 0.284 62 T C -0.190 174.417 174.700 -0.154 0.000 0.973 62 T CA -0.368 61.619 62.100 -0.189 0.000 0.996 62 T CB 1.057 69.827 68.868 -0.164 0.000 0.927 62 T HN 0.291 nan 8.240 nan 0.000 0.456 63 L N 2.377 123.496 121.223 -0.174 0.000 2.370 63 L HA 0.629 4.968 4.340 -0.001 0.000 0.266 63 L C -0.244 176.570 176.870 -0.094 0.000 1.002 63 L CA -1.335 53.429 54.840 -0.126 0.000 0.818 63 L CB 2.208 44.183 42.059 -0.140 0.000 1.325 63 L HN 0.348 nan 8.230 nan 0.000 0.418 64 K N 1.592 121.960 120.400 -0.053 0.000 2.234 64 K HA 0.573 4.893 4.320 -0.001 0.000 0.277 64 K C -1.162 175.439 176.600 0.001 0.000 1.038 64 K CA -0.246 56.026 56.287 -0.025 0.000 0.888 64 K CB 1.231 33.723 32.500 -0.013 0.000 1.091 64 K HN 0.329 nan 8.250 nan 0.000 0.467 65 V N 2.841 122.770 119.914 0.026 0.000 2.628 65 V HA 0.890 5.009 4.120 -0.001 0.000 0.306 65 V C -0.599 175.550 176.094 0.091 0.000 1.045 65 V CA -0.749 61.597 62.300 0.077 0.000 0.905 65 V CB 1.588 33.485 31.823 0.125 0.000 0.997 65 V HN 0.923 nan 8.190 nan 0.000 0.436 66 A N 2.454 125.341 122.820 0.111 0.000 2.587 66 A HA 0.708 5.028 4.320 -0.001 0.000 0.293 66 A C -0.703 176.959 177.584 0.129 0.000 1.087 66 A CA -0.646 51.453 52.037 0.104 0.000 0.692 66 A CB 1.476 20.522 19.000 0.076 0.000 1.291 66 A HN 0.801 nan 8.150 nan 0.000 0.407 67 E N 0.906 121.171 120.200 0.109 0.000 2.344 67 E HA 0.359 4.709 4.350 -0.001 0.000 0.270 67 E C 0.625 177.284 176.600 0.098 0.000 1.021 67 E CA 0.230 56.699 56.400 0.115 0.000 0.887 67 E CB 0.555 30.302 29.700 0.077 0.000 0.997 67 E HN 0.764 nan 8.360 nan 0.000 0.429 68 S N 2.210 118.006 115.700 0.160 0.000 2.671 68 S HA 0.147 4.616 4.470 -0.001 0.000 0.272 68 S C 0.911 175.532 174.600 0.036 0.000 1.174 68 S CA 0.053 58.338 58.200 0.142 0.000 1.004 68 S CB 1.336 64.691 63.200 0.259 0.000 1.077 68 S HN 0.609 nan 8.310 nan 0.000 0.553 69 T N -2.329 112.244 114.554 0.031 0.000 3.122 69 T HA 0.235 4.584 4.350 -0.001 0.000 0.250 69 T C 0.344 175.142 174.700 0.164 0.000 1.067 69 T CA -0.387 61.690 62.100 -0.039 0.000 0.966 69 T CB -1.167 67.682 68.868 -0.031 0.000 1.002 69 T HN 0.496 nan 8.240 nan 0.000 0.542 70 c N 3.310 122.075 118.600 0.275 0.000 2.373 70 c HA 0.356 4.925 4.570 -0.001 0.000 0.354 70 c C 0.923 175.318 174.090 0.509 0.000 1.249 70 c CA -1.071 55.472 56.329 0.357 0.000 1.784 70 c CB -0.763 41.936 42.510 0.314 0.000 2.408 70 c HN 0.548 nan 8.230 nan 0.000 0.542 71 E N 1.957 122.368 120.200 0.352 0.000 2.404 71 E HA 0.035 4.384 4.350 -0.001 0.000 0.261 71 E C 0.705 177.347 176.600 0.068 0.000 1.074 71 E CA -0.243 56.206 56.400 0.082 0.000 0.917 71 E CB 0.655 30.346 29.700 -0.015 0.000 0.965 71 E HN 0.623 nan 8.360 nan 0.000 0.433 72 L N 1.599 122.667 121.223 -0.259 0.000 2.353 72 L HA -0.154 4.185 4.340 -0.001 0.000 0.220 72 L C 2.307 179.107 176.870 -0.117 0.000 1.133 72 L CA 1.262 55.809 54.840 -0.488 0.000 0.798 72 L CB -0.584 41.144 42.059 -0.550 0.000 0.922 72 L HN 0.679 nan 8.230 nan 0.000 0.445 73 T N -4.022 110.509 114.554 -0.039 0.000 3.118 73 T HA 0.003 4.352 4.350 -0.001 0.000 0.260 73 T C 0.989 175.746 174.700 0.095 0.000 1.139 73 T CA 0.317 62.427 62.100 0.016 0.000 1.085 73 T CB -0.239 68.621 68.868 -0.014 0.000 0.934 73 T HN 0.331 nan 8.240 nan 0.000 0.518 74 S N 1.026 116.837 115.700 0.184 0.000 2.687 74 S HA 0.480 4.949 4.470 -0.001 0.000 0.283 74 S C -0.099 174.665 174.600 0.272 0.000 1.170 74 S CA -0.759 57.561 58.200 0.199 0.000 1.008 74 S CB 0.977 64.289 63.200 0.186 0.000 1.026 74 S HN 0.212 nan 8.310 nan 0.000 0.541 75 T N 2.612 117.247 114.554 0.136 0.000 2.851 75 T HA 0.180 4.530 4.350 -0.001 0.000 0.298 75 T C -0.543 174.120 174.700 -0.062 0.000 0.977 75 T CA 0.036 62.178 62.100 0.071 0.000 1.126 75 T CB -0.223 68.661 68.868 0.026 0.000 0.916 75 T HN 0.555 nan 8.240 nan 0.000 0.529 76 Y N 4.093 124.133 120.300 -0.434 0.000 2.442 76 Y HA 0.212 4.761 4.550 -0.002 0.000 0.330 76 Y C 0.457 176.162 175.900 -0.325 0.000 1.129 76 Y CA -0.305 57.374 58.100 -0.702 0.000 1.365 76 Y CB 0.402 38.162 38.460 -1.167 0.000 1.233 76 Y HN 0.532 nan 8.280 nan 0.000 0.529 77 N N 5.692 123.879 118.700 -0.855 0.000 2.399 77 N HA 0.146 4.886 4.740 -0.001 0.000 0.280 77 N C 0.130 175.137 175.510 -0.840 0.000 1.008 77 N CA -0.411 52.267 53.050 -0.620 0.000 0.894 77 N CB 1.375 39.655 38.487 -0.344 0.000 1.273 77 N HN 0.806 nan 8.380 nan 0.000 0.486 78 K N 1.383 121.411 120.400 -0.619 0.000 2.293 78 K HA -0.187 4.132 4.320 -0.001 0.000 0.204 78 K C -0.178 176.086 176.600 -0.559 0.000 1.045 78 K CA 1.979 57.867 56.287 -0.665 0.000 0.933 78 K CB 0.172 32.389 32.500 -0.473 0.000 0.736 78 K HN 0.649 nan 8.250 nan 0.000 0.463 79 D N -2.900 117.286 120.400 -0.357 0.000 2.490 79 D HA -0.070 4.570 4.640 -0.001 0.000 0.246 79 D C 1.095 177.305 176.300 -0.150 0.000 1.196 79 D CA 0.100 53.979 54.000 -0.203 0.000 0.812 79 D CB 0.055 40.771 40.800 -0.141 0.000 1.191 79 D HN 0.015 nan 8.370 nan 0.000 0.531 80 T N -2.670 111.771 114.554 -0.189 0.000 3.060 80 T HA 0.116 4.465 4.350 -0.001 0.000 0.249 80 T C 0.888 175.515 174.700 -0.122 0.000 1.079 80 T CA -0.026 61.995 62.100 -0.131 0.000 1.013 80 T CB -0.481 68.318 68.868 -0.115 0.000 0.975 80 T HN 0.169 nan 8.240 nan 0.000 0.518 81 c N 2.849 121.338 118.600 -0.186 0.000 2.306 81 c HA 0.413 4.982 4.570 -0.001 0.000 0.341 81 c C 0.712 174.809 174.090 0.011 0.000 1.381 81 c CA -1.058 55.203 56.329 -0.112 0.000 1.784 81 c CB -2.040 40.305 42.510 -0.276 0.000 2.555 81 c HN 0.594 nan 8.230 nan 0.000 0.565 82 Q N 1.116 120.924 119.800 0.012 0.000 2.340 82 Q HA 0.517 4.856 4.340 -0.001 0.000 0.249 82 Q C 0.319 176.357 176.000 0.062 0.000 0.957 82 Q CA -0.057 55.779 55.803 0.054 0.000 0.882 82 Q CB 1.151 29.909 28.738 0.032 0.000 1.235 82 Q HN 0.658 nan 8.270 nan 0.000 0.439 83 A N 2.948 125.814 122.820 0.078 0.000 2.340 83 A HA 0.213 4.532 4.320 -0.001 0.000 0.268 83 A C -0.154 177.452 177.584 0.037 0.000 1.100 83 A CA -0.673 51.400 52.037 0.060 0.000 0.803 83 A CB 0.334 19.378 19.000 0.073 0.000 1.043 83 A HN 0.704 nan 8.150 nan 0.000 0.488 84 N N 0.863 119.576 118.700 0.021 0.000 2.518 84 N HA 0.237 4.976 4.740 -0.001 0.000 0.266 84 N C 1.283 176.803 175.510 0.017 0.000 1.196 84 N CA 0.638 53.697 53.050 0.014 0.000 0.947 84 N CB 1.229 39.718 38.487 0.003 0.000 1.098 84 N HN 0.705 nan 8.380 nan 0.000 0.450 85 A N 2.436 125.265 122.820 0.015 0.000 2.024 85 A HA -0.236 4.083 4.320 -0.001 0.000 0.220 85 A C 1.500 179.092 177.584 0.014 0.000 1.164 85 A CA 1.628 53.674 52.037 0.016 0.000 0.643 85 A CB -0.494 18.514 19.000 0.013 0.000 0.806 85 A HN 0.815 nan 8.150 nan 0.000 0.451 86 N N 0.163 118.869 118.700 0.011 0.000 2.398 86 N HA 0.279 5.019 4.740 -0.001 0.000 0.188 86 N C 0.417 175.934 175.510 0.011 0.000 1.122 86 N CA 0.633 53.689 53.050 0.009 0.000 0.866 86 N CB -0.553 37.938 38.487 0.006 0.000 0.970 86 N HN 0.366 nan 8.380 nan 0.000 0.462 87 A N 0.325 123.154 122.820 0.014 0.000 2.388 87 A HA 0.652 4.972 4.320 -0.001 0.000 0.257 87 A C 0.544 178.143 177.584 0.025 0.000 1.095 87 A CA -0.310 51.737 52.037 0.017 0.000 0.791 87 A CB -0.063 18.950 19.000 0.021 0.000 1.029 87 A HN 0.489 nan 8.150 nan 0.000 0.489 88 A N 2.301 125.138 122.820 0.027 0.000 2.511 88 A HA 0.419 4.738 4.320 -0.001 0.000 0.242 88 A C 0.360 177.968 177.584 0.040 0.000 1.069 88 A CA 0.282 52.338 52.037 0.031 0.000 0.763 88 A CB -0.097 18.923 19.000 0.034 0.000 1.001 88 A HN 0.847 nan 8.150 nan 0.000 0.498 89 Q N 0.916 120.737 119.800 0.035 0.000 2.306 89 Q HA 0.608 4.948 4.340 -0.001 0.000 0.265 89 Q C -0.668 175.352 176.000 0.034 0.000 1.022 89 Q CA -0.518 55.307 55.803 0.037 0.000 0.853 89 Q CB 2.313 31.066 28.738 0.026 0.000 1.327 89 Q HN 0.783 nan 8.270 nan 0.000 0.449 90 R N 0.148 120.671 120.500 0.037 0.000 2.807 90 R HA 0.510 4.850 4.340 -0.001 0.000 0.276 90 R C -0.972 175.324 176.300 -0.007 0.000 0.979 90 R CA -0.706 55.408 56.100 0.023 0.000 0.928 90 R CB 2.097 32.424 30.300 0.046 0.000 1.191 90 R HN 0.437 nan 8.270 nan 0.000 0.471 91 T N 1.484 116.018 114.554 -0.033 0.000 2.743 91 T HA 0.342 4.691 4.350 -0.001 0.000 0.293 91 T C -0.472 174.153 174.700 -0.124 0.000 0.945 91 T CA -0.156 61.900 62.100 -0.074 0.000 1.030 91 T CB 0.131 68.957 68.868 -0.070 0.000 0.912 91 T HN 0.464 nan 8.240 nan 0.000 0.483 92 c N 2.770 121.250 118.600 -0.201 0.000 2.707 92 c HA 0.799 5.368 4.570 -0.001 0.000 0.313 92 c C 0.386 174.192 174.090 -0.474 0.000 1.209 92 c CA -0.842 55.263 56.329 -0.373 0.000 1.635 92 c CB 1.821 44.030 42.510 -0.502 0.000 2.206 92 c HN 0.822 nan 8.230 nan 0.000 0.485 93 T N 1.361 115.581 114.554 -0.557 0.000 2.841 93 T HA 0.599 4.948 4.350 -0.001 0.000 0.285 93 T C -0.477 173.858 174.700 -0.609 0.000 0.991 93 T CA -0.173 61.645 62.100 -0.471 0.000 0.966 93 T CB 1.621 70.307 68.868 -0.303 0.000 0.962 93 T HN 0.787 nan 8.240 nan 0.000 0.438 94 T N 2.172 116.418 114.554 -0.514 0.000 2.876 94 T HA 0.637 4.987 4.350 -0.001 0.000 0.289 94 T C -1.111 173.518 174.700 -0.117 0.000 1.014 94 T CA -0.463 61.412 62.100 -0.375 0.000 0.986 94 T CB 0.974 69.606 68.868 -0.393 0.000 1.021 94 T HN 0.327 nan 8.240 nan 0.000 0.458 95 V N 6.332 126.244 119.914 -0.003 0.000 2.357 95 V HA 0.539 4.658 4.120 -0.001 0.000 0.284 95 V C -0.292 175.924 176.094 0.203 0.000 1.018 95 V CA -0.684 61.682 62.300 0.110 0.000 0.841 95 V CB 1.167 33.063 31.823 0.120 0.000 0.991 95 V HN 0.780 nan 8.190 nan 0.000 0.437 96 I N 5.551 126.292 120.570 0.285 0.000 2.362 96 I HA 0.384 4.553 4.170 -0.001 0.000 0.289 96 I C -0.867 175.491 176.117 0.402 0.000 0.994 96 I CA -0.681 60.832 61.300 0.355 0.000 1.158 96 I CB 1.339 39.567 38.000 0.381 0.000 1.315 96 I HN 0.609 nan 8.210 nan 0.000 0.451 97 Y N 7.207 127.644 120.300 0.229 0.000 2.328 97 Y HA 0.591 5.140 4.550 -0.001 0.000 0.337 97 Y C -0.394 175.612 175.900 0.177 0.000 1.008 97 Y CA -0.831 57.372 58.100 0.172 0.000 1.129 97 Y CB 0.934 39.462 38.460 0.113 0.000 1.185 97 Y HN 0.525 nan 8.280 nan 0.000 0.476 98 R N 5.780 125.925 120.500 -0.591 0.000 2.439 98 R HA 0.350 4.689 4.340 -0.001 0.000 0.310 98 R C -0.768 175.079 176.300 -0.755 0.000 0.955 98 R CA -0.730 55.083 56.100 -0.480 0.000 0.853 98 R CB 0.447 30.720 30.300 -0.044 0.000 1.171 98 R HN 0.934 nan 8.270 nan 0.000 0.449 99 N N 3.939 122.291 118.700 -0.579 0.000 2.366 99 N HA 0.051 4.791 4.740 -0.001 0.000 0.277 99 N C 0.851 176.287 175.510 -0.124 0.000 1.275 99 N CA -0.442 52.430 53.050 -0.296 0.000 0.964 99 N CB 0.275 38.742 38.487 -0.033 0.000 1.167 99 N HN 0.563 nan 8.380 nan 0.000 0.568 100 L N -1.215 119.984 121.223 -0.040 0.000 2.083 100 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 100 L C 1.853 178.710 176.870 -0.022 0.000 1.083 100 L CA 1.365 56.192 54.840 -0.022 0.000 0.752 100 L CB -0.559 41.500 42.059 0.001 0.000 0.899 100 L HN 0.522 nan 8.230 nan 0.000 0.433 101 Q N 0.138 119.928 119.800 -0.017 0.000 2.508 101 Q HA -0.026 4.314 4.340 -0.001 0.000 0.214 101 Q C 1.513 177.495 176.000 -0.031 0.000 0.979 101 Q CA 0.962 56.756 55.803 -0.016 0.000 0.911 101 Q CB -0.237 28.500 28.738 -0.002 0.000 0.969 101 Q HN 0.563 nan 8.270 nan 0.000 0.504 102 G N 0.098 108.868 108.800 -0.051 0.000 2.143 102 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.249 102 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.249 102 G C -0.451 174.401 174.900 -0.080 0.000 0.981 102 G CA 0.037 45.098 45.100 -0.065 0.000 0.665 102 G HN 0.385 nan 8.290 nan 0.000 0.528 103 E N 0.502 120.664 120.200 -0.064 0.000 2.313 103 E HA 0.457 4.806 4.350 -0.001 0.000 0.276 103 E C 0.270 176.836 176.600 -0.056 0.000 1.031 103 E CA -0.008 56.366 56.400 -0.043 0.000 0.857 103 E CB 0.770 30.473 29.700 0.004 0.000 1.040 103 E HN 0.338 nan 8.360 nan 0.000 0.408 104 K N 1.444 121.817 120.400 -0.046 0.000 2.207 104 K HA 0.410 4.730 4.320 -0.001 0.000 0.255 104 K C -0.695 176.011 176.600 0.176 0.000 0.941 104 K CA -0.588 55.701 56.287 0.004 0.000 0.825 104 K CB 2.011 34.392 32.500 -0.199 0.000 1.119 104 K HN 0.247 nan 8.250 nan 0.000 0.430 105 S N 2.913 118.768 115.700 0.258 0.000 2.561 105 S HA 0.433 4.903 4.470 -0.001 0.000 0.303 105 S C -0.523 174.270 174.600 0.322 0.000 1.110 105 S CA -0.810 57.568 58.200 0.295 0.000 1.034 105 S CB 0.479 63.859 63.200 0.300 0.000 1.010 105 S HN 0.494 nan 8.310 nan 0.000 0.482 106 I N 4.904 125.645 120.570 0.285 0.000 2.329 106 I HA 0.127 4.297 4.170 -0.001 0.000 0.295 106 I C 1.311 177.550 176.117 0.204 0.000 1.109 106 I CA -0.191 61.255 61.300 0.244 0.000 1.297 106 I CB 0.898 39.010 38.000 0.188 0.000 1.433 106 I HN 0.622 nan 8.210 nan 0.000 0.509 107 S N 3.320 119.139 115.700 0.199 0.000 2.383 107 S HA -0.053 4.417 4.470 -0.001 0.000 0.227 107 S C 0.675 175.347 174.600 0.121 0.000 1.026 107 S CA 0.855 59.143 58.200 0.148 0.000 0.981 107 S CB -0.057 63.226 63.200 0.137 0.000 0.818 107 S HN 0.830 nan 8.310 nan 0.000 0.472 108 S N -0.563 115.209 115.700 0.120 0.000 2.547 108 S HA 0.698 5.167 4.470 -0.001 0.000 0.270 108 S C -1.400 173.246 174.600 0.077 0.000 1.150 108 S CA -0.900 57.354 58.200 0.089 0.000 0.850 108 S CB 1.405 64.625 63.200 0.034 0.000 1.118 108 S HN 0.201 nan 8.310 nan 0.000 0.461 109 F N 0.908 120.768 119.950 -0.150 0.000 2.689 109 F HA 0.516 5.043 4.527 0.000 0.000 0.332 109 F C -1.156 174.379 175.800 -0.442 0.000 1.209 109 F CA -0.137 57.613 58.000 -0.416 0.000 1.028 109 F CB 1.309 39.856 39.000 -0.755 0.000 1.291 109 F HN 0.793 nan 8.300 nan 0.000 0.500 110 E N 5.407 125.384 120.200 -0.371 0.000 2.272 110 E HA 0.464 4.814 4.350 -0.001 0.000 0.269 110 E C -1.513 174.931 176.600 -0.259 0.000 0.877 110 E CA -0.859 55.431 56.400 -0.182 0.000 0.755 110 E CB 2.348 31.976 29.700 -0.121 0.000 1.192 110 E HN 0.446 nan 8.360 nan 0.000 0.422 111 c N 1.904 120.439 118.600 -0.107 0.000 2.382 111 c HA 0.691 5.260 4.570 -0.001 0.000 0.327 111 c C 0.620 174.691 174.090 -0.030 0.000 1.250 111 c CA -0.578 55.700 56.329 -0.085 0.000 1.707 111 c CB 0.772 43.291 42.510 0.014 0.000 2.272 111 c HN 0.849 nan 8.230 nan 0.000 0.506 112 A N 2.293 125.084 122.820 -0.047 0.000 2.440 112 A HA 0.598 4.917 4.320 -0.001 0.000 0.251 112 A C 0.574 178.159 177.584 0.003 0.000 1.089 112 A CA 0.011 52.033 52.037 -0.025 0.000 0.779 112 A CB 0.113 19.090 19.000 -0.040 0.000 1.022 112 A HN 1.423 nan 8.150 nan 0.000 0.492 113 A N 1.812 124.639 122.820 0.011 0.000 2.531 113 A HA 0.492 4.811 4.320 -0.001 0.000 0.236 113 A C 1.065 178.657 177.584 0.014 0.000 1.062 113 A CA 0.346 52.396 52.037 0.020 0.000 0.760 113 A CB -0.437 18.574 19.000 0.018 0.000 0.995 113 A HN 2.145 nan 8.150 nan 0.000 0.501 114 A N 0.000 122.832 122.820 0.021 0.000 2.254 114 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 114 A CA 0.000 52.047 52.037 0.016 0.000 0.836 114 A CB 0.000 19.014 19.000 0.023 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486