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 1fgb_1_D DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.003 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 1 T CB 0.000 68.868 68.868 0.001 0.000 0.612 2 P HA 0.180 nan 4.420 nan 0.000 0.267 2 P C 0.141 177.441 177.300 -0.001 0.000 1.195 2 P CA 0.008 63.108 63.100 -0.001 0.000 0.773 2 P CB 0.825 32.529 31.700 0.007 0.000 0.837 3 Q N 0.584 120.382 119.800 -0.004 0.000 2.149 3 Q HA 0.092 4.431 4.340 -0.000 0.000 0.221 3 Q C -0.287 175.709 176.000 -0.007 0.000 0.807 3 Q CA -0.268 55.532 55.803 -0.005 0.000 1.000 3 Q CB 0.114 28.848 28.738 -0.006 0.000 1.157 3 Q HN 0.689 nan 8.270 nan 0.000 0.487 4 N N -2.263 116.432 118.700 -0.008 0.000 3.277 4 N HA 0.117 4.857 4.740 -0.000 0.000 0.278 4 N C -0.323 175.178 175.510 -0.015 0.000 1.544 4 N CA -0.696 52.346 53.050 -0.013 0.000 0.869 4 N CB -0.052 38.427 38.487 -0.014 0.000 1.584 4 N HN -0.004 nan 8.380 nan 0.000 0.564 5 I N -0.678 119.877 120.570 -0.024 0.000 2.494 5 I HA -0.051 4.119 4.170 -0.000 0.000 0.250 5 I C 1.135 177.229 176.117 -0.038 0.000 1.112 5 I CA 1.057 62.336 61.300 -0.036 0.000 1.438 5 I CB -0.178 37.793 38.000 -0.050 0.000 1.111 5 I HN 0.693 nan 8.210 nan 0.000 0.431 6 T N 0.714 115.248 114.554 -0.034 0.000 2.635 6 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 6 T C 1.449 176.136 174.700 -0.022 0.000 1.040 6 T CA 2.041 64.121 62.100 -0.033 0.000 1.156 6 T CB -0.413 68.438 68.868 -0.029 0.000 0.863 6 T HN 0.365 nan 8.240 nan 0.000 0.430 7 D N 0.667 121.058 120.400 -0.015 0.000 2.117 7 D HA -0.005 4.635 4.640 -0.000 0.000 0.197 7 D C 2.025 178.327 176.300 0.005 0.000 0.987 7 D CA 0.448 54.442 54.000 -0.009 0.000 0.829 7 D CB -0.481 40.313 40.800 -0.010 0.000 0.961 7 D HN 0.230 nan 8.370 nan 0.000 0.460 8 L N -0.147 121.086 121.223 0.016 0.000 2.046 8 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 8 L C 2.419 179.371 176.870 0.138 0.000 1.077 8 L CA 1.342 56.220 54.840 0.063 0.000 0.747 8 L CB -0.266 41.814 42.059 0.035 0.000 0.896 8 L HN 0.134 nan 8.230 nan 0.000 0.432 9 c N -0.194 118.434 118.600 0.048 0.000 2.413 9 c HA -0.179 4.391 4.570 -0.000 0.000 0.276 9 c C 3.059 177.208 174.090 0.099 0.000 1.236 9 c CA 0.891 57.234 56.329 0.024 0.000 1.735 9 c CB -1.118 41.352 42.510 -0.066 0.000 2.031 9 c HN 0.706 nan 8.230 nan 0.000 0.474 10 A N -0.473 122.373 122.820 0.042 0.000 2.131 10 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 10 A C 1.866 179.428 177.584 -0.037 0.000 1.158 10 A CA 1.651 53.694 52.037 0.009 0.000 0.665 10 A CB -0.625 18.369 19.000 -0.010 0.000 0.795 10 A HN 0.814 nan 8.150 nan 0.000 0.460 11 E N -1.950 118.214 120.200 -0.059 0.000 2.511 11 E HA 0.047 4.397 4.350 -0.000 0.000 0.196 11 E C -0.801 175.448 176.600 -0.585 0.000 1.066 11 E CA 0.082 56.288 56.400 -0.323 0.000 0.871 11 E CB 0.022 29.472 29.700 -0.416 0.000 0.863 11 E HN 0.779 nan 8.360 nan 0.000 0.520 12 Y N -1.831 118.405 120.300 -0.106 0.000 2.602 12 Y HA 0.242 4.792 4.550 -0.000 0.000 0.342 12 Y C 1.116 176.975 175.900 -0.069 0.000 1.029 12 Y CA -1.065 56.985 58.100 -0.083 0.000 1.080 12 Y CB 0.946 39.426 38.460 0.034 0.000 1.284 12 Y HN -0.112 nan 8.280 nan 0.000 0.485 13 H N 0.178 119.416 119.070 0.281 0.000 2.287 13 H HA 0.059 4.615 4.556 -0.000 0.000 0.309 13 H C -0.077 175.365 175.328 0.190 0.000 1.059 13 H CA 1.253 57.414 56.048 0.187 0.000 1.357 13 H CB -0.050 29.794 29.762 0.137 0.000 1.409 13 H HN 0.557 nan 8.280 nan 0.000 0.515 14 N N 0.967 119.909 118.700 0.404 0.000 3.209 14 N HA 0.110 4.850 4.740 -0.000 0.000 0.309 14 N C -0.792 174.871 175.510 0.255 0.000 1.384 14 N CA 0.024 53.255 53.050 0.303 0.000 1.173 14 N CB 0.620 39.273 38.487 0.276 0.000 1.460 14 N HN 0.074 nan 8.380 nan 0.000 0.534 15 T N 0.064 114.688 114.554 0.117 0.000 2.942 15 T HA 0.503 4.853 4.350 -0.000 0.000 0.289 15 T C -0.890 173.766 174.700 -0.073 0.000 1.044 15 T CA -0.538 61.527 62.100 -0.059 0.000 1.023 15 T CB 2.028 70.824 68.868 -0.121 0.000 1.123 15 T HN 0.138 nan 8.240 nan 0.000 0.512 16 Q N 1.247 120.963 119.800 -0.140 0.000 2.574 16 Q HA 0.315 4.655 4.340 -0.000 0.000 0.265 16 Q C -1.926 173.992 176.000 -0.136 0.000 0.975 16 Q CA -0.607 55.118 55.803 -0.129 0.000 0.923 16 Q CB 1.516 30.168 28.738 -0.143 0.000 1.518 16 Q HN 0.467 nan 8.270 nan 0.000 0.401 17 I N 3.205 123.687 120.570 -0.147 0.000 2.365 17 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 17 I C -0.523 175.457 176.117 -0.228 0.000 1.004 17 I CA -0.147 61.076 61.300 -0.127 0.000 1.311 17 I CB 0.882 38.826 38.000 -0.093 0.000 1.401 17 I HN 0.655 nan 8.210 nan 0.000 0.491 18 H N 2.456 121.473 119.070 -0.087 0.000 2.505 18 H HA 0.320 4.876 4.556 0.000 0.000 0.338 18 H C -0.061 175.196 175.328 -0.117 0.000 1.057 18 H CA -0.346 55.656 56.048 -0.077 0.000 1.202 18 H CB 1.727 31.434 29.762 -0.091 0.000 1.466 18 H HN 0.455 nan 8.280 nan 0.000 0.499 19 T N 5.151 119.736 114.554 0.051 0.000 2.842 19 T HA 0.227 4.576 4.350 -0.000 0.000 0.308 19 T C 0.332 175.012 174.700 -0.033 0.000 1.041 19 T CA -0.605 61.485 62.100 -0.017 0.000 0.964 19 T CB 0.199 69.053 68.868 -0.023 0.000 0.972 19 T HN 0.383 nan 8.240 nan 0.000 0.460 20 L N 3.696 124.856 121.223 -0.106 0.000 2.265 20 L HA 0.347 4.687 4.340 -0.000 0.000 0.195 20 L C 1.242 178.054 176.870 -0.097 0.000 1.083 20 L CA 0.790 55.519 54.840 -0.185 0.000 0.798 20 L CB -0.965 40.801 42.059 -0.489 0.000 0.989 20 L HN 0.794 nan 8.230 nan 0.000 0.472 21 N N 1.466 120.128 118.700 -0.063 0.000 2.758 21 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 21 N C -0.459 175.065 175.510 0.023 0.000 1.076 21 N CA 0.894 53.938 53.050 -0.010 0.000 0.696 21 N CB -0.876 37.607 38.487 -0.007 0.000 0.979 21 N HN 0.430 nan 8.380 nan 0.000 0.550 22 D N 0.046 120.475 120.400 0.048 0.000 2.609 22 D HA 0.330 4.970 4.640 -0.000 0.000 0.239 22 D C -0.796 175.669 176.300 0.277 0.000 1.229 22 D CA -0.654 53.433 54.000 0.145 0.000 0.808 22 D CB 1.266 42.163 40.800 0.161 0.000 1.448 22 D HN 0.192 nan 8.370 nan 0.000 0.433 23 K N 0.992 121.552 120.400 0.267 0.000 2.098 23 K HA 0.577 4.897 4.320 -0.000 0.000 0.257 23 K C -0.035 176.772 176.600 0.345 0.000 0.999 23 K CA -0.700 55.739 56.287 0.252 0.000 0.924 23 K CB 0.966 33.525 32.500 0.098 0.000 1.028 23 K HN 0.324 nan 8.250 nan 0.000 0.466 24 I N 2.559 123.232 120.570 0.172 0.000 2.618 24 I HA -0.070 4.100 4.170 -0.000 0.000 0.284 24 I C 0.875 177.032 176.117 0.067 0.000 1.146 24 I CA -0.042 61.167 61.300 -0.151 0.000 1.425 24 I CB 0.186 38.161 38.000 -0.041 0.000 1.383 24 I HN 0.689 nan 8.210 nan 0.000 0.562 25 F N 5.593 125.520 119.950 -0.037 0.000 2.234 25 F HA -0.026 4.501 4.527 0.000 0.000 0.296 25 F C 1.268 177.153 175.800 0.143 0.000 1.089 25 F CA 0.816 58.868 58.000 0.087 0.000 1.343 25 F CB 0.265 39.300 39.000 0.058 0.000 1.040 25 F HN 0.533 nan 8.300 nan 0.000 0.498 26 S N -1.497 114.154 115.700 -0.082 0.000 2.550 26 S HA 0.411 4.881 4.470 -0.000 0.000 0.270 26 S C -1.715 172.695 174.600 -0.318 0.000 1.145 26 S CA -0.612 57.447 58.200 -0.234 0.000 0.852 26 S CB 1.416 64.593 63.200 -0.038 0.000 1.119 26 S HN 0.216 nan 8.310 nan 0.000 0.465 27 Y N 1.339 121.223 120.300 -0.694 0.000 2.346 27 Y HA 0.646 5.195 4.550 -0.000 0.000 0.332 27 Y C -0.824 174.862 175.900 -0.357 0.000 0.985 27 Y CA -0.077 57.675 58.100 -0.581 0.000 1.112 27 Y CB 2.160 40.054 38.460 -0.944 0.000 1.170 27 Y HN 0.902 nan 8.280 nan 0.000 0.447 28 T N 6.238 120.266 114.554 -0.878 0.000 2.863 28 T HA 0.417 4.767 4.350 -0.000 0.000 0.285 28 T C -1.533 172.721 174.700 -0.745 0.000 1.009 28 T CA -0.805 60.936 62.100 -0.599 0.000 0.989 28 T CB 1.660 70.339 68.868 -0.315 0.000 1.004 28 T HN 0.674 nan 8.240 nan 0.000 0.455 29 E N 1.209 121.175 120.200 -0.389 0.000 2.343 29 E HA 0.565 4.915 4.350 -0.000 0.000 0.278 29 E C -1.638 174.902 176.600 -0.100 0.000 0.910 29 E CA -0.620 55.641 56.400 -0.232 0.000 0.757 29 E CB 1.976 31.634 29.700 -0.070 0.000 1.218 29 E HN 0.603 nan 8.360 nan 0.000 0.435 30 S N 4.500 120.160 115.700 -0.067 0.000 2.540 30 S HA 0.364 4.834 4.470 -0.000 0.000 0.275 30 S C 0.080 174.670 174.600 -0.016 0.000 1.123 30 S CA -0.809 57.368 58.200 -0.039 0.000 0.907 30 S CB 1.190 64.362 63.200 -0.047 0.000 1.081 30 S HN 0.554 nan 8.310 nan 0.000 0.476 31 L N 1.752 122.970 121.223 -0.008 0.000 2.766 31 L HA 0.618 4.958 4.340 -0.000 0.000 0.242 31 L C 0.610 177.478 176.870 -0.003 0.000 1.136 31 L CA -0.004 54.836 54.840 -0.001 0.000 0.933 31 L CB -1.031 41.030 42.059 0.004 0.000 1.241 31 L HN 0.697 nan 8.230 nan 0.000 0.522 32 A N 1.462 124.278 122.820 -0.007 0.000 2.488 32 A HA 0.499 4.819 4.320 -0.000 0.000 0.249 32 A C 1.100 178.681 177.584 -0.005 0.000 1.083 32 A CA 0.443 52.476 52.037 -0.007 0.000 0.768 32 A CB -0.277 18.717 19.000 -0.010 0.000 1.017 32 A HN 0.531 nan 8.150 nan 0.000 0.496 33 G N 1.374 110.172 108.800 -0.003 0.000 2.134 33 G HA2 0.161 4.121 3.960 -0.000 0.000 0.253 33 G HA3 0.161 4.121 3.960 -0.000 0.000 0.253 33 G C 0.651 175.549 174.900 -0.003 0.000 0.960 33 G CA 0.947 46.046 45.100 -0.002 0.000 0.922 33 G HN 1.511 nan 8.290 nan 0.000 0.394 34 K N 0.294 120.694 120.400 -0.001 0.000 3.407 34 K HA -0.219 4.101 4.320 -0.000 0.000 0.312 34 K C 1.086 177.685 176.600 -0.003 0.000 1.302 34 K CA 1.490 57.776 56.287 -0.002 0.000 0.931 34 K CB -0.374 32.123 32.500 -0.005 0.000 1.257 34 K HN 0.511 nan 8.250 nan 0.000 0.454 35 R N 1.301 121.799 120.500 -0.003 0.000 2.635 35 R HA 0.186 4.526 4.340 -0.000 0.000 0.393 35 R C -1.532 174.763 176.300 -0.007 0.000 1.070 35 R CA -0.249 55.847 56.100 -0.007 0.000 1.118 35 R CB 0.451 30.743 30.300 -0.012 0.000 1.341 35 R HN 0.189 nan 8.270 nan 0.000 0.628 36 E N 1.750 121.951 120.200 0.002 0.000 1.893 36 E HA 0.294 4.644 4.350 -0.000 0.000 0.269 36 E C 0.303 176.909 176.600 0.010 0.000 1.129 36 E CA 0.063 56.466 56.400 0.005 0.000 0.904 36 E CB 0.391 30.098 29.700 0.012 0.000 1.077 36 E HN 0.426 nan 8.360 nan 0.000 0.407 37 M N -0.352 119.244 119.600 -0.007 0.000 3.385 37 M HA 0.870 5.350 4.480 -0.000 0.000 0.286 37 M C -1.564 174.705 176.300 -0.051 0.000 1.381 37 M CA -1.207 54.088 55.300 -0.008 0.000 0.813 37 M CB 1.531 34.129 32.600 -0.003 0.000 1.731 37 M HN 0.157 nan 8.290 nan 0.000 0.460 38 A N 1.145 123.932 122.820 -0.056 0.000 2.498 38 A HA 0.923 5.243 4.320 -0.000 0.000 0.298 38 A C -1.460 176.039 177.584 -0.141 0.000 1.075 38 A CA -0.651 51.287 52.037 -0.164 0.000 0.714 38 A CB 1.723 20.659 19.000 -0.107 0.000 1.299 38 A HN 1.402 nan 8.150 nan 0.000 0.407 39 I N 0.460 120.872 120.570 -0.263 0.000 2.586 39 I HA 0.715 4.885 4.170 -0.000 0.000 0.288 39 I C -1.026 174.961 176.117 -0.217 0.000 1.147 39 I CA -0.562 60.640 61.300 -0.163 0.000 1.047 39 I CB 1.597 39.528 38.000 -0.115 0.000 1.244 39 I HN 0.753 nan 8.210 nan 0.000 0.429 40 I N 3.152 123.677 120.570 -0.075 0.000 2.562 40 I HA 0.860 5.030 4.170 -0.000 0.000 0.301 40 I C -0.379 175.683 176.117 -0.091 0.000 1.003 40 I CA -0.191 61.057 61.300 -0.086 0.000 1.127 40 I CB 2.196 40.189 38.000 -0.011 0.000 1.304 40 I HN 0.635 nan 8.210 nan 0.000 0.446 41 T N 3.850 118.282 114.554 -0.203 0.000 2.916 41 T HA 0.718 5.067 4.350 -0.000 0.000 0.292 41 T C -1.151 173.351 174.700 -0.330 0.000 1.064 41 T CA -0.297 61.723 62.100 -0.133 0.000 1.011 41 T CB 1.189 70.072 68.868 0.026 0.000 1.152 41 T HN 0.448 nan 8.240 nan 0.000 0.510 42 F N 0.509 120.560 119.950 0.167 0.000 2.620 42 F HA 0.422 4.949 4.527 0.000 0.000 0.320 42 F C 1.246 177.120 175.800 0.123 0.000 1.069 42 F CA -1.189 56.942 58.000 0.218 0.000 0.953 42 F CB 1.517 40.626 39.000 0.182 0.000 1.322 42 F HN 0.548 nan 8.300 nan 0.000 0.479 43 K N -0.488 120.093 120.400 0.302 0.000 2.574 43 K HA -0.105 4.215 4.320 -0.000 0.000 0.193 43 K C 0.344 176.946 176.600 0.003 0.000 1.035 43 K CA 1.578 57.876 56.287 0.017 0.000 0.982 43 K CB -0.468 32.066 32.500 0.058 0.000 0.795 43 K HN 0.621 nan 8.250 nan 0.000 0.491 44 N N -0.202 118.544 118.700 0.076 0.000 2.299 44 N HA 0.090 4.830 4.740 -0.000 0.000 0.187 44 N C 1.134 176.644 175.510 0.000 0.000 1.099 44 N CA 0.542 53.611 53.050 0.031 0.000 0.867 44 N CB 0.676 39.194 38.487 0.051 0.000 0.974 44 N HN 0.349 nan 8.380 nan 0.000 0.477 45 G N -0.958 107.843 108.800 0.002 0.000 2.194 45 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.236 45 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.236 45 G C 0.218 175.084 174.900 -0.057 0.000 0.987 45 G CA -0.053 45.022 45.100 -0.041 0.000 0.635 45 G HN 0.773 nan 8.290 nan 0.000 0.520 46 A N 1.038 123.845 122.820 -0.022 0.000 2.515 46 A HA 0.561 4.881 4.320 -0.000 0.000 0.263 46 A C 0.683 178.059 177.584 -0.348 0.000 1.096 46 A CA 1.535 53.456 52.037 -0.194 0.000 0.769 46 A CB 0.030 18.984 19.000 -0.077 0.000 1.040 46 A HN 0.774 nan 8.150 nan 0.000 0.505 47 T N 3.065 117.264 114.554 -0.591 0.000 2.824 47 T HA 0.672 5.022 4.350 -0.000 0.000 0.280 47 T C -0.842 173.341 174.700 -0.862 0.000 0.995 47 T CA 0.087 61.872 62.100 -0.526 0.000 1.009 47 T CB 0.488 69.194 68.868 -0.269 0.000 0.955 47 T HN 0.359 nan 8.240 nan 0.000 0.452 48 F N 1.784 121.766 119.950 0.054 0.000 2.569 48 F HA 0.497 5.024 4.527 -0.001 0.000 0.312 48 F C 0.056 175.886 175.800 0.050 0.000 1.109 48 F CA -1.191 56.855 58.000 0.078 0.000 0.919 48 F CB 1.962 41.038 39.000 0.127 0.000 1.211 48 F HN 0.486 nan 8.300 nan 0.000 0.446 49 Q N 0.916 120.874 119.800 0.262 0.000 2.345 49 Q HA 0.835 5.175 4.340 -0.000 0.000 0.268 49 Q C -1.929 174.177 176.000 0.178 0.000 1.054 49 Q CA -1.052 54.845 55.803 0.156 0.000 0.835 49 Q CB 2.497 31.298 28.738 0.104 0.000 1.339 49 Q HN 0.460 nan 8.270 nan 0.000 0.447 50 V N 2.692 122.680 119.914 0.123 0.000 2.370 50 V HA 0.189 4.309 4.120 -0.000 0.000 0.279 50 V C 0.120 176.285 176.094 0.118 0.000 1.029 50 V CA -0.550 61.828 62.300 0.131 0.000 0.870 50 V CB 0.983 32.871 31.823 0.107 0.000 0.984 50 V HN 0.821 nan 8.190 nan 0.000 0.451 51 E N 2.503 122.794 120.200 0.152 0.000 2.425 51 E HA 0.184 4.534 4.350 -0.000 0.000 0.258 51 E C -0.588 176.083 176.600 0.118 0.000 1.151 51 E CA -0.335 56.142 56.400 0.129 0.000 0.958 51 E CB 1.156 30.940 29.700 0.140 0.000 0.968 51 E HN 0.445 nan 8.360 nan 0.000 0.451 52 V N 3.845 123.806 119.914 0.079 0.000 2.488 52 V HA 0.121 4.241 4.120 -0.000 0.000 0.277 52 V C -1.968 174.188 176.094 0.103 0.000 1.046 52 V CA -1.513 60.828 62.300 0.067 0.000 0.986 52 V CB 0.545 32.385 31.823 0.030 0.000 0.989 52 V HN 0.568 nan 8.190 nan 0.000 0.475 53 P HA 0.390 nan 4.420 nan 0.000 0.271 53 P C 0.143 177.536 177.300 0.156 0.000 1.216 53 P CA 0.332 63.634 63.100 0.337 0.000 0.771 53 P CB 1.136 32.959 31.700 0.206 0.000 0.864 54 G N 0.521 109.356 108.800 0.058 0.000 3.135 54 G HA2 0.381 4.341 3.960 -0.000 0.000 0.278 54 G HA3 0.381 4.341 3.960 -0.000 0.000 0.278 54 G C 0.724 175.592 174.900 -0.053 0.000 1.302 54 G CA -0.355 44.707 45.100 -0.063 0.000 0.880 54 G HN 0.302 nan 8.290 nan 0.000 0.574 55 S N 0.070 115.727 115.700 -0.073 0.000 2.444 55 S HA -0.242 4.228 4.470 -0.000 0.000 0.225 55 S C 1.759 176.333 174.600 -0.043 0.000 1.042 55 S CA 1.913 60.088 58.200 -0.042 0.000 1.132 55 S CB -0.645 62.524 63.200 -0.052 0.000 1.099 55 S HN 0.810 nan 8.310 nan 0.000 0.417 56 Q N 2.674 122.401 119.800 -0.121 0.000 2.667 56 Q HA -0.091 4.249 4.340 -0.000 0.000 0.185 56 Q C -1.152 174.806 176.000 -0.070 0.000 1.117 56 Q CA 0.703 56.441 55.803 -0.109 0.000 0.937 56 Q CB -0.926 27.705 28.738 -0.178 0.000 1.710 56 Q HN 0.456 nan 8.270 nan 0.000 0.447 57 H N 2.954 122.009 119.070 -0.025 0.000 2.895 57 H HA 0.231 4.787 4.556 -0.000 0.000 0.282 57 H C -0.417 174.913 175.328 0.004 0.000 1.338 57 H CA -1.099 54.943 56.048 -0.011 0.000 1.595 57 H CB 0.151 29.905 29.762 -0.013 0.000 1.771 57 H HN 0.477 nan 8.280 nan 0.000 0.573 58 I N 1.147 121.797 120.570 0.134 0.000 3.017 58 I HA -0.200 3.970 4.170 -0.000 0.000 0.310 58 I C 1.060 177.203 176.117 0.043 0.000 1.220 58 I CA 0.716 62.059 61.300 0.072 0.000 1.450 58 I CB 0.543 38.583 38.000 0.066 0.000 1.317 58 I HN 0.469 nan 8.210 nan 0.000 0.570 59 D N 3.012 123.432 120.400 0.033 0.000 2.104 59 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 59 D C 2.204 178.505 176.300 0.001 0.000 0.994 59 D CA 2.150 56.161 54.000 0.018 0.000 0.830 59 D CB 0.018 40.828 40.800 0.017 0.000 0.959 59 D HN 0.785 nan 8.370 nan 0.000 0.452 60 S N 0.150 115.854 115.700 0.007 0.000 2.370 60 S HA -0.324 4.146 4.470 -0.000 0.000 0.226 60 S C 1.996 176.588 174.600 -0.013 0.000 1.033 60 S CA 1.280 59.482 58.200 0.003 0.000 1.011 60 S CB -0.616 62.594 63.200 0.016 0.000 0.852 60 S HN 0.278 nan 8.310 nan 0.000 0.457 61 Q N 1.603 121.393 119.800 -0.017 0.000 2.061 61 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 61 Q C 2.114 178.014 176.000 -0.168 0.000 0.984 61 Q CA 1.587 57.349 55.803 -0.069 0.000 0.846 61 Q CB -0.164 28.542 28.738 -0.053 0.000 0.902 61 Q HN 0.594 nan 8.270 nan 0.000 0.421 62 K N 0.280 120.589 120.400 -0.151 0.000 2.032 62 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 62 K C 2.060 178.610 176.600 -0.083 0.000 1.048 62 K CA 1.964 58.163 56.287 -0.146 0.000 0.927 62 K CB -0.123 32.350 32.500 -0.045 0.000 0.712 62 K HN 0.250 nan 8.250 nan 0.000 0.441 63 K N 0.894 121.267 120.400 -0.045 0.000 2.032 63 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 63 K C 2.272 178.856 176.600 -0.025 0.000 1.048 63 K CA 1.476 57.749 56.287 -0.024 0.000 0.927 63 K CB -0.395 32.098 32.500 -0.011 0.000 0.712 63 K HN 0.089 nan 8.250 nan 0.000 0.441 64 A N 1.931 124.731 122.820 -0.034 0.000 1.940 64 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 64 A C 2.237 179.805 177.584 -0.027 0.000 1.176 64 A CA 1.404 53.426 52.037 -0.025 0.000 0.631 64 A CB -0.781 18.205 19.000 -0.023 0.000 0.814 64 A HN 0.276 nan 8.150 nan 0.000 0.446 65 I N -0.344 120.193 120.570 -0.054 0.000 2.335 65 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 65 I C 2.335 178.458 176.117 0.011 0.000 1.129 65 I CA 1.330 62.615 61.300 -0.024 0.000 1.402 65 I CB -0.426 37.537 38.000 -0.062 0.000 1.069 65 I HN 0.311 nan 8.210 nan 0.000 0.424 66 E N 0.474 120.676 120.200 0.003 0.000 2.072 66 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 66 E C 2.134 178.748 176.600 0.023 0.000 0.985 66 E CA 0.966 57.376 56.400 0.017 0.000 0.801 66 E CB -0.396 29.310 29.700 0.010 0.000 0.750 66 E HN 0.436 nan 8.360 nan 0.000 0.452 67 R N -0.157 120.352 120.500 0.015 0.000 2.148 67 R HA -0.047 4.293 4.340 -0.000 0.000 0.223 67 R C 2.094 178.408 176.300 0.025 0.000 1.088 67 R CA 0.895 57.005 56.100 0.016 0.000 0.985 67 R CB -0.073 30.232 30.300 0.008 0.000 0.880 67 R HN 0.049 nan 8.270 nan 0.000 0.451 68 M N 1.408 121.027 119.600 0.031 0.000 2.132 68 M HA -0.092 4.387 4.480 -0.000 0.000 0.263 68 M C 1.471 177.814 176.300 0.072 0.000 1.065 68 M CA 1.796 57.123 55.300 0.046 0.000 1.122 68 M CB -0.085 32.545 32.600 0.050 0.000 1.365 68 M HN 0.004 nan 8.290 nan 0.000 0.411 69 K N -0.268 120.179 120.400 0.078 0.000 2.057 69 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 69 K C 1.575 178.235 176.600 0.101 0.000 1.049 69 K CA 1.570 57.926 56.287 0.116 0.000 0.931 69 K CB -0.473 32.092 32.500 0.108 0.000 0.714 69 K HN 0.347 nan 8.250 nan 0.000 0.440 70 D N 0.370 120.802 120.400 0.054 0.000 2.117 70 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 70 D C 1.916 178.219 176.300 0.006 0.000 0.982 70 D CA 1.263 55.276 54.000 0.022 0.000 0.828 70 D CB -0.452 40.355 40.800 0.011 0.000 0.967 70 D HN 0.135 nan 8.370 nan 0.000 0.464 71 T N 1.347 115.916 114.554 0.024 0.000 2.674 71 T HA -0.084 4.265 4.350 -0.000 0.000 0.265 71 T C 2.201 176.919 174.700 0.030 0.000 1.039 71 T CA 0.748 62.861 62.100 0.022 0.000 1.150 71 T CB -0.382 68.502 68.868 0.027 0.000 0.864 71 T HN 0.121 nan 8.240 nan 0.000 0.427 72 L N 0.421 121.687 121.223 0.072 0.000 2.275 72 L HA 0.007 4.346 4.340 -0.000 0.000 0.215 72 L C 2.820 179.690 176.870 -0.000 0.000 1.119 72 L CA 0.932 55.841 54.840 0.115 0.000 0.790 72 L CB -0.503 41.681 42.059 0.209 0.000 0.919 72 L HN 0.138 nan 8.230 nan 0.000 0.443 73 R N 0.612 121.018 120.500 -0.156 0.000 2.055 73 R HA -0.152 4.188 4.340 -0.000 0.000 0.228 73 R C 2.339 178.514 176.300 -0.208 0.000 1.143 73 R CA 1.545 57.369 56.100 -0.459 0.000 0.945 73 R CB -0.252 29.803 30.300 -0.407 0.000 0.841 73 R HN 0.184 nan 8.270 nan 0.000 0.429 74 I N 1.333 121.835 120.570 -0.113 0.000 2.226 74 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 74 I C 2.140 178.213 176.117 -0.074 0.000 1.100 74 I CA 1.532 62.783 61.300 -0.081 0.000 1.374 74 I CB -0.441 37.527 38.000 -0.053 0.000 1.057 74 I HN 0.273 nan 8.210 nan 0.000 0.413 75 A N -0.634 122.162 122.820 -0.040 0.000 1.972 75 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 75 A C 2.366 179.916 177.584 -0.056 0.000 1.169 75 A CA 1.857 53.881 52.037 -0.022 0.000 0.635 75 A CB -1.262 17.755 19.000 0.027 0.000 0.810 75 A HN 0.606 nan 8.150 nan 0.000 0.446 76 Y N -0.065 120.161 120.300 -0.125 0.000 2.145 76 Y HA -0.134 4.416 4.550 -0.001 0.000 0.286 76 Y C 1.825 177.644 175.900 -0.135 0.000 1.145 76 Y CA 1.678 59.690 58.100 -0.145 0.000 1.148 76 Y CB -0.259 38.053 38.460 -0.248 0.000 0.981 76 Y HN 0.194 nan 8.280 nan 0.000 0.507 77 L N -0.674 120.288 121.223 -0.434 0.000 2.179 77 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 77 L C 2.076 178.786 176.870 -0.266 0.000 1.096 77 L CA 1.820 56.451 54.840 -0.349 0.000 0.779 77 L CB -1.125 40.838 42.059 -0.159 0.000 0.922 77 L HN 0.137 nan 8.230 nan 0.000 0.443 78 T N -0.876 113.553 114.554 -0.208 0.000 3.169 78 T HA 0.044 4.394 4.350 -0.000 0.000 0.250 78 T C 0.344 174.960 174.700 -0.140 0.000 1.111 78 T CA -0.088 61.930 62.100 -0.137 0.000 1.010 78 T CB -0.278 68.534 68.868 -0.093 0.000 0.984 78 T HN 0.326 nan 8.240 nan 0.000 0.537 79 E N 0.453 120.525 120.200 -0.214 0.000 2.320 79 E HA -0.271 4.079 4.350 -0.000 0.000 0.234 79 E C 1.037 177.582 176.600 -0.091 0.000 1.183 79 E CA -0.108 56.183 56.400 -0.182 0.000 0.713 79 E CB -1.826 27.794 29.700 -0.132 0.000 1.226 79 E HN 0.618 nan 8.360 nan 0.000 0.382 80 A N 0.753 123.525 122.820 -0.080 0.000 5.365 80 A HA -0.321 3.999 4.320 -0.000 0.000 0.458 80 A C 0.703 178.306 177.584 0.031 0.000 1.550 80 A CA 1.924 53.960 52.037 -0.001 0.000 1.229 80 A CB -0.318 18.719 19.000 0.061 0.000 1.544 80 A HN 0.601 nan 8.150 nan 0.000 0.543 81 K N -3.214 117.235 120.400 0.082 0.000 3.188 81 K HA -0.037 4.283 4.320 -0.000 0.000 0.975 81 K C -1.196 175.452 176.600 0.080 0.000 1.117 81 K CA 0.883 57.218 56.287 0.081 0.000 1.192 81 K CB -1.627 30.901 32.500 0.047 0.000 3.109 81 K HN 1.380 nan 8.250 nan 0.000 0.186 82 V N 3.926 123.912 119.914 0.119 0.000 2.347 82 V HA 0.236 4.356 4.120 -0.000 0.000 0.280 82 V C 1.737 177.842 176.094 0.019 0.000 1.021 82 V CA -0.429 61.928 62.300 0.095 0.000 0.847 82 V CB 1.670 33.624 31.823 0.218 0.000 0.990 82 V HN 0.619 nan 8.190 nan 0.000 0.444 83 E N 4.345 124.544 120.200 -0.002 0.000 2.014 83 E HA 0.045 4.395 4.350 -0.000 0.000 0.190 83 E C 0.418 176.988 176.600 -0.049 0.000 0.980 83 E CA 0.894 57.281 56.400 -0.022 0.000 0.807 83 E CB 0.439 30.130 29.700 -0.015 0.000 0.770 83 E HN 0.636 nan 8.360 nan 0.000 0.451 84 K N -0.373 119.994 120.400 -0.055 0.000 2.444 84 K HA 0.517 4.837 4.320 -0.000 0.000 0.252 84 K C -1.502 175.033 176.600 -0.109 0.000 0.993 84 K CA -0.892 55.350 56.287 -0.075 0.000 0.847 84 K CB 2.065 34.528 32.500 -0.061 0.000 1.340 84 K HN -0.061 nan 8.250 nan 0.000 0.446 85 L N 1.153 122.297 121.223 -0.132 0.000 2.562 85 L HA 0.284 4.624 4.340 -0.000 0.000 0.266 85 L C -1.446 175.337 176.870 -0.145 0.000 0.949 85 L CA -0.438 54.280 54.840 -0.204 0.000 0.879 85 L CB 1.643 43.460 42.059 -0.404 0.000 1.278 85 L HN 0.795 nan 8.230 nan 0.000 0.404 86 c N 5.755 124.244 118.600 -0.184 0.000 2.347 86 c HA 0.884 5.454 4.570 -0.000 0.000 0.353 86 c C -0.026 173.881 174.090 -0.306 0.000 1.273 86 c CA -0.203 55.986 56.329 -0.232 0.000 1.861 86 c CB -0.380 41.969 42.510 -0.269 0.000 2.420 86 c HN 0.697 nan 8.230 nan 0.000 0.542 87 V N 4.300 124.049 119.914 -0.276 0.000 3.114 87 V HA 0.686 4.806 4.120 -0.000 0.000 0.308 87 V C -1.206 174.753 176.094 -0.225 0.000 1.168 87 V CA -0.859 61.328 62.300 -0.189 0.000 1.015 87 V CB 1.782 33.641 31.823 0.060 0.000 1.050 87 V HN 0.896 nan 8.190 nan 0.000 0.433 88 W N 3.713 124.998 121.300 -0.026 0.000 2.317 88 W HA 0.379 5.038 4.660 -0.001 0.000 0.327 88 W C 1.213 177.665 176.519 -0.111 0.000 1.036 88 W CA -0.157 57.166 57.345 -0.038 0.000 1.419 88 W CB 0.964 30.426 29.460 0.004 0.000 1.253 88 W HN 1.001 nan 8.180 nan 0.000 0.392 89 N N 1.443 120.115 118.700 -0.047 0.000 2.494 89 N HA -0.175 4.565 4.740 -0.000 0.000 0.182 89 N C 0.862 176.409 175.510 0.061 0.000 1.076 89 N CA 0.419 53.265 53.050 -0.340 0.000 0.908 89 N CB -0.055 38.275 38.487 -0.262 0.000 0.967 89 N HN 0.251 nan 8.380 nan 0.000 0.449 90 N N 0.746 119.529 118.700 0.138 0.000 2.362 90 N HA 0.041 4.781 4.740 -0.000 0.000 0.204 90 N C -0.586 175.012 175.510 0.146 0.000 1.166 90 N CA 0.122 53.254 53.050 0.136 0.000 0.831 90 N CB 0.233 38.786 38.487 0.109 0.000 1.008 90 N HN 0.156 nan 8.380 nan 0.000 0.472 91 K N -1.072 119.465 120.400 0.228 0.000 2.400 91 K HA 0.525 4.844 4.320 -0.000 0.000 0.246 91 K C -1.017 175.763 176.600 0.300 0.000 0.995 91 K CA -0.688 55.731 56.287 0.221 0.000 0.840 91 K CB 2.005 34.628 32.500 0.205 0.000 1.293 91 K HN -0.042 nan 8.250 nan 0.000 0.445 92 T N 1.918 116.567 114.554 0.159 0.000 3.143 92 T HA 0.410 4.760 4.350 -0.000 0.000 0.312 92 T C -2.603 172.117 174.700 0.034 0.000 0.986 92 T CA -1.569 60.573 62.100 0.069 0.000 1.024 92 T CB 0.563 69.448 68.868 0.028 0.000 1.030 92 T HN 0.430 nan 8.240 nan 0.000 0.448 93 P HA 0.215 nan 4.420 nan 0.000 0.271 93 P C -0.381 176.999 177.300 0.133 0.000 1.233 93 P CA -0.241 62.846 63.100 -0.023 0.000 0.789 93 P CB 0.338 32.008 31.700 -0.049 0.000 0.951 94 H N -0.529 118.627 119.070 0.144 0.000 3.070 94 H HA 0.239 4.794 4.556 -0.000 0.000 0.313 94 H C 0.478 175.999 175.328 0.322 0.000 0.997 94 H CA -0.612 55.597 56.048 0.269 0.000 1.438 94 H CB 0.372 30.374 29.762 0.401 0.000 1.455 94 H HN 0.484 nan 8.280 nan 0.000 0.575 95 A N 5.881 128.978 122.820 0.462 0.000 2.350 95 A HA 0.161 4.481 4.320 -0.000 0.000 0.293 95 A C 0.465 178.283 177.584 0.390 0.000 1.231 95 A CA -0.545 51.760 52.037 0.447 0.000 0.883 95 A CB -0.359 18.932 19.000 0.486 0.000 1.133 95 A HN 0.722 nan 8.150 nan 0.000 0.533 96 I N 2.728 123.455 120.570 0.262 0.000 2.845 96 I HA -0.096 4.074 4.170 -0.000 0.000 0.290 96 I C 1.425 177.539 176.117 -0.004 0.000 1.202 96 I CA 0.355 61.698 61.300 0.072 0.000 1.406 96 I CB 0.686 38.727 38.000 0.069 0.000 1.383 96 I HN 0.794 nan 8.210 nan 0.000 0.549 97 A N 5.849 128.462 122.820 -0.345 0.000 1.942 97 A HA 0.639 4.959 4.320 -0.000 0.000 0.209 97 A C 0.868 178.247 177.584 -0.341 0.000 1.214 97 A CA 0.928 52.556 52.037 -0.682 0.000 0.686 97 A CB 0.253 18.505 19.000 -1.247 0.000 0.871 97 A HN 0.804 nan 8.150 nan 0.000 0.460 98 A N -1.372 121.295 122.820 -0.255 0.000 2.597 98 A HA 0.598 4.918 4.320 -0.000 0.000 0.292 98 A C -1.632 175.874 177.584 -0.130 0.000 1.057 98 A CA -0.276 51.666 52.037 -0.160 0.000 0.674 98 A CB 0.425 19.328 19.000 -0.162 0.000 1.278 98 A HN 0.961 nan 8.150 nan 0.000 0.416 99 I N 0.446 120.968 120.570 -0.080 0.000 2.608 99 I HA 0.790 4.960 4.170 -0.000 0.000 0.295 99 I C -0.330 175.763 176.117 -0.040 0.000 1.049 99 I CA -0.113 61.153 61.300 -0.057 0.000 1.063 99 I CB 2.211 40.200 38.000 -0.018 0.000 1.248 99 I HN 0.714 nan 8.210 nan 0.000 0.424 100 S N 7.568 123.247 115.700 -0.035 0.000 2.561 100 S HA 0.690 5.160 4.470 -0.000 0.000 0.303 100 S C -0.914 173.680 174.600 -0.009 0.000 1.110 100 S CA -0.680 57.505 58.200 -0.025 0.000 1.034 100 S CB 0.637 63.816 63.200 -0.034 0.000 1.010 100 S HN 0.634 nan 8.310 nan 0.000 0.482 101 M N 4.357 123.955 119.600 -0.002 0.000 2.072 101 M HA 0.618 5.098 4.480 -0.000 0.000 0.331 101 M C -0.508 175.793 176.300 0.002 0.000 1.004 101 M CA -0.297 55.007 55.300 0.006 0.000 0.952 101 M CB 1.583 34.189 32.600 0.010 0.000 1.511 101 M HN 0.750 nan 8.290 nan 0.000 0.422 102 A N 3.464 126.286 122.820 0.004 0.000 2.393 102 A HA 0.687 5.007 4.320 -0.000 0.000 0.306 102 A C -0.793 176.795 177.584 0.005 0.000 1.050 102 A CA -0.989 51.048 52.037 0.001 0.000 0.724 102 A CB 1.021 20.020 19.000 -0.002 0.000 1.248 102 A HN 0.959 nan 8.150 nan 0.000 0.424 103 N N 0.000 118.702 118.700 0.003 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.052 53.050 0.004 0.000 0.885 103 N CB 0.000 38.487 38.487 0.000 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667