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 2wgm_1_h DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.209 0.000 1.302 2 D N 2.885 123.305 120.400 0.033 0.000 2.340 2 D HA 0.366 5.006 4.640 -0.000 0.000 0.251 2 D C 0.711 177.065 176.300 0.090 0.000 1.080 2 D CA -0.706 53.333 54.000 0.065 0.000 0.971 2 D CB 0.946 41.796 40.800 0.083 0.000 1.137 2 D HN 0.695 nan 8.370 nan 0.000 0.475 3 M N 0.972 120.613 119.600 0.068 0.000 2.229 3 M HA 0.025 4.505 4.480 -0.000 0.000 0.264 3 M C 1.343 177.694 176.300 0.085 0.000 1.063 3 M CA 1.140 56.479 55.300 0.065 0.000 1.114 3 M CB -0.692 31.935 32.600 0.045 0.000 1.387 3 M HN 0.605 nan 8.290 nan 0.000 0.420 4 L N -0.614 120.661 121.223 0.087 0.000 2.093 4 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 4 L C 2.126 179.057 176.870 0.102 0.000 1.085 4 L CA 1.848 56.729 54.840 0.069 0.000 0.755 4 L CB -1.115 40.967 42.059 0.039 0.000 0.904 4 L HN 0.433 nan 8.230 nan 0.000 0.435 5 F N -0.381 119.569 119.950 -0.001 0.000 2.146 5 F HA -0.195 4.332 4.527 0.000 0.000 0.298 5 F C 2.318 178.115 175.800 -0.006 0.000 1.096 5 F CA 1.154 59.152 58.000 -0.004 0.000 1.275 5 F CB -0.048 38.949 39.000 -0.005 0.000 1.008 5 F HN 0.191 nan 8.300 nan 0.000 0.480 6 A N 0.254 123.239 122.820 0.275 0.000 1.877 6 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 6 A C 2.129 179.782 177.584 0.116 0.000 1.186 6 A CA 1.793 53.920 52.037 0.150 0.000 0.620 6 A CB -0.639 18.406 19.000 0.074 0.000 0.822 6 A HN 0.377 nan 8.150 nan 0.000 0.443 7 K N -0.940 119.518 120.400 0.096 0.000 2.097 7 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 7 K C 2.108 178.742 176.600 0.056 0.000 1.049 7 K CA 1.685 58.013 56.287 0.069 0.000 0.933 7 K CB -0.379 32.153 32.500 0.053 0.000 0.717 7 K HN 0.473 nan 8.250 nan 0.000 0.442 8 T N 0.930 115.515 114.554 0.051 0.000 2.708 8 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 8 T C 1.969 176.682 174.700 0.022 0.000 1.037 8 T CA 1.651 63.753 62.100 0.003 0.000 1.146 8 T CB -0.154 68.661 68.868 -0.088 0.000 0.865 8 T HN 0.235 nan 8.240 nan 0.000 0.435 9 V N -0.164 119.798 119.914 0.079 0.000 2.788 9 V HA 0.059 4.179 4.120 -0.000 0.000 0.251 9 V C 2.272 178.379 176.094 0.022 0.000 1.068 9 V CA 0.893 63.233 62.300 0.067 0.000 1.090 9 V CB -0.732 31.171 31.823 0.133 0.000 0.710 9 V HN 0.286 nan 8.190 nan 0.000 0.467 10 V N 0.348 120.275 119.914 0.021 0.000 2.358 10 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 10 V C 2.570 178.683 176.094 0.032 0.000 1.047 10 V CA 2.471 64.763 62.300 -0.013 0.000 1.035 10 V CB -0.298 31.534 31.823 0.015 0.000 0.658 10 V HN 0.537 nan 8.190 nan 0.000 0.452 11 L N -0.366 120.886 121.223 0.047 0.000 2.109 11 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 11 L C 2.691 179.574 176.870 0.022 0.000 1.086 11 L CA 1.323 56.190 54.840 0.045 0.000 0.760 11 L CB -0.764 41.311 42.059 0.028 0.000 0.910 11 L HN 0.343 nan 8.230 nan 0.000 0.437 12 A N 0.270 123.095 122.820 0.008 0.000 1.902 12 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 12 A C 2.517 180.102 177.584 0.001 0.000 1.181 12 A CA 1.739 53.775 52.037 -0.002 0.000 0.623 12 A CB -0.662 18.334 19.000 -0.007 0.000 0.818 12 A HN 0.389 nan 8.150 nan 0.000 0.443 13 A N -0.787 122.031 122.820 -0.002 0.000 1.972 13 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 13 A C 2.391 179.984 177.584 0.015 0.000 1.169 13 A CA 1.937 53.967 52.037 -0.012 0.000 0.635 13 A CB -0.669 18.298 19.000 -0.055 0.000 0.810 13 A HN 0.438 nan 8.150 nan 0.000 0.446 14 S N -0.333 115.395 115.700 0.045 0.000 2.387 14 S HA 0.059 4.529 4.470 -0.000 0.000 0.226 14 S C 2.274 176.900 174.600 0.044 0.000 1.026 14 S CA 0.931 59.185 58.200 0.090 0.000 0.972 14 S CB -0.317 62.964 63.200 0.135 0.000 0.814 14 S HN 0.771 nan 8.310 nan 0.000 0.477 15 A N 1.110 123.940 122.820 0.017 0.000 1.898 15 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 15 A C 2.302 179.890 177.584 0.006 0.000 1.181 15 A CA 1.383 53.420 52.037 -0.001 0.000 0.620 15 A CB -0.844 18.150 19.000 -0.011 0.000 0.819 15 A HN 0.337 nan 8.150 nan 0.000 0.442 16 V N -0.095 119.824 119.914 0.009 0.000 2.358 16 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 16 V C 2.823 178.927 176.094 0.018 0.000 1.047 16 V CA 1.931 64.236 62.300 0.009 0.000 1.035 16 V CB -1.400 30.426 31.823 0.005 0.000 0.658 16 V HN 0.610 nan 8.190 nan 0.000 0.452 17 G N -0.421 108.396 108.800 0.028 0.000 2.418 17 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 17 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 17 G C 1.760 176.684 174.900 0.041 0.000 1.158 17 G CA 1.089 46.214 45.100 0.041 0.000 0.771 17 G HN 0.604 nan 8.290 nan 0.000 0.545 18 A N 0.824 123.666 122.820 0.036 0.000 1.898 18 A HA 0.194 4.514 4.320 -0.000 0.000 0.216 18 A C 2.714 180.313 177.584 0.024 0.000 1.181 18 A CA 2.029 54.084 52.037 0.030 0.000 0.620 18 A CB -1.039 17.971 19.000 0.016 0.000 0.819 18 A HN 0.516 nan 8.150 nan 0.000 0.442 19 G N -1.160 107.651 108.800 0.017 0.000 2.422 19 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 19 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 19 G C 1.545 176.456 174.900 0.018 0.000 1.146 19 G CA 1.622 46.731 45.100 0.015 0.000 0.769 19 G HN 0.427 nan 8.290 nan 0.000 0.547 20 T N 1.568 116.134 114.554 0.020 0.000 2.821 20 T HA 0.049 4.399 4.350 -0.000 0.000 0.267 20 T C 2.794 177.509 174.700 0.026 0.000 1.046 20 T CA 1.347 63.459 62.100 0.021 0.000 1.139 20 T CB -0.286 68.595 68.868 0.021 0.000 0.871 20 T HN 0.363 nan 8.240 nan 0.000 0.454 21 A N 1.746 124.586 122.820 0.032 0.000 1.972 21 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 21 A C 2.163 179.769 177.584 0.037 0.000 1.169 21 A CA 1.146 53.207 52.037 0.039 0.000 0.635 21 A CB -0.505 18.523 19.000 0.047 0.000 0.810 21 A HN 0.309 nan 8.150 nan 0.000 0.446 22 M N -0.212 119.406 119.600 0.031 0.000 2.549 22 M HA 0.038 4.518 4.480 -0.000 0.000 0.260 22 M C 1.749 178.062 176.300 0.021 0.000 1.076 22 M CA 0.626 55.941 55.300 0.026 0.000 1.090 22 M CB -1.231 31.383 32.600 0.023 0.000 1.418 22 M HN 0.431 nan 8.290 nan 0.000 0.486 23 I N 0.276 120.858 120.570 0.020 0.000 2.530 23 I HA -0.252 3.918 4.170 -0.000 0.000 0.257 23 I C 2.375 178.502 176.117 0.016 0.000 1.179 23 I CA 0.889 62.198 61.300 0.016 0.000 1.440 23 I CB -0.613 37.396 38.000 0.016 0.000 1.087 23 I HN 0.214 nan 8.210 nan 0.000 0.440 24 A N 1.054 123.886 122.820 0.020 0.000 2.070 24 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 24 A C 2.421 180.009 177.584 0.008 0.000 1.159 24 A CA 1.558 53.607 52.037 0.019 0.000 0.656 24 A CB -1.170 17.848 19.000 0.030 0.000 0.800 24 A HN 0.470 nan 8.150 nan 0.000 0.453 25 G N 0.199 109.003 108.800 0.007 0.000 2.479 25 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 25 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 25 G C 1.398 176.299 174.900 0.001 0.000 1.115 25 G CA 0.999 46.099 45.100 0.001 0.000 0.757 25 G HN 0.532 nan 8.290 nan 0.000 0.560 26 I N 1.241 121.814 120.570 0.004 0.000 2.194 26 I HA -0.193 3.977 4.170 -0.000 0.000 0.246 26 I C 3.053 179.171 176.117 0.002 0.000 1.093 26 I CA 1.138 62.441 61.300 0.004 0.000 1.355 26 I CB -0.541 37.462 38.000 0.005 0.000 1.046 26 I HN 0.258 nan 8.210 nan 0.000 0.413 27 G N 1.610 110.410 108.800 -0.001 0.000 2.552 27 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 27 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 27 G C -0.558 174.339 174.900 -0.005 0.000 1.240 27 G CA 0.864 45.962 45.100 -0.004 0.000 0.796 27 G HN 0.295 nan 8.290 nan 0.000 0.568 28 P HA -0.062 nan 4.420 nan 0.000 0.217 28 P C 2.068 179.369 177.300 0.001 0.000 1.148 28 P CA 1.715 64.807 63.100 -0.012 0.000 0.828 28 P CB -0.447 31.237 31.700 -0.027 0.000 0.783 29 G N -0.324 108.478 108.800 0.003 0.000 2.421 29 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 29 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 29 G C 1.617 176.530 174.900 0.021 0.000 1.171 29 G CA 0.873 45.979 45.100 0.010 0.000 0.775 29 G HN 0.153 nan 8.290 nan 0.000 0.543 30 V N 1.539 121.465 119.914 0.021 0.000 2.237 30 V HA -0.058 4.062 4.120 -0.000 0.000 0.245 30 V C 3.179 179.306 176.094 0.055 0.000 1.046 30 V CA 2.156 64.475 62.300 0.032 0.000 1.007 30 V CB -1.237 30.595 31.823 0.015 0.000 0.638 30 V HN 0.437 nan 8.190 nan 0.000 0.445 31 G N -1.104 107.719 108.800 0.037 0.000 2.446 31 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 31 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 31 G C 1.512 176.473 174.900 0.103 0.000 1.168 31 G CA 0.918 46.051 45.100 0.055 0.000 0.771 31 G HN 0.571 nan 8.290 nan 0.000 0.551 32 Q N -0.037 119.800 119.800 0.062 0.000 2.230 32 Q HA 0.042 4.382 4.340 -0.000 0.000 0.202 32 Q C 2.810 178.843 176.000 0.055 0.000 0.963 32 Q CA 0.784 56.618 55.803 0.052 0.000 0.866 32 Q CB -0.228 28.523 28.738 0.022 0.000 0.931 32 Q HN 0.460 nan 8.270 nan 0.000 0.452 33 G N 0.146 108.983 108.800 0.062 0.000 2.408 33 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 33 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 33 G C 1.171 176.109 174.900 0.062 0.000 1.150 33 G CA 0.658 45.788 45.100 0.050 0.000 0.776 33 G HN 0.386 nan 8.290 nan 0.000 0.542 34 Y N 1.970 122.267 120.300 -0.005 0.000 2.145 34 Y HA 0.017 4.567 4.550 -0.000 0.000 0.286 34 Y C 2.904 178.802 175.900 -0.004 0.000 1.145 34 Y CA 1.540 59.638 58.100 -0.004 0.000 1.148 34 Y CB -0.370 38.088 38.460 -0.004 0.000 0.981 34 Y HN 0.238 nan 8.280 nan 0.000 0.507 35 A N 0.615 123.480 122.820 0.074 0.000 1.940 35 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 35 A C 2.395 179.923 177.584 -0.094 0.000 1.176 35 A CA 1.945 53.974 52.037 -0.013 0.000 0.631 35 A CB -1.494 17.545 19.000 0.065 0.000 0.814 35 A HN 0.643 nan 8.150 nan 0.000 0.446 36 A N -0.542 122.240 122.820 -0.064 0.000 1.898 36 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 36 A C 2.403 179.927 177.584 -0.101 0.000 1.181 36 A CA 1.816 53.815 52.037 -0.062 0.000 0.620 36 A CB -1.325 17.656 19.000 -0.032 0.000 0.819 36 A HN 0.716 nan 8.150 nan 0.000 0.442 37 G N -0.186 108.524 108.800 -0.150 0.000 2.418 37 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 37 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 37 G C 1.584 176.361 174.900 -0.205 0.000 1.158 37 G CA 1.035 46.033 45.100 -0.170 0.000 0.771 37 G HN 0.400 nan 8.290 nan 0.000 0.545 38 K N 0.953 121.172 120.400 -0.301 0.000 2.155 38 K HA 0.135 4.455 4.320 -0.000 0.000 0.203 38 K C 2.796 179.317 176.600 -0.131 0.000 1.052 38 K CA 1.040 57.178 56.287 -0.247 0.000 0.948 38 K CB -0.654 31.661 32.500 -0.309 0.000 0.728 38 K HN 0.273 nan 8.250 nan 0.000 0.448 39 A N 1.062 123.817 122.820 -0.108 0.000 1.930 39 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 39 A C 2.491 180.041 177.584 -0.056 0.000 1.175 39 A CA 1.284 53.282 52.037 -0.065 0.000 0.627 39 A CB -0.554 18.416 19.000 -0.050 0.000 0.815 39 A HN 0.043 nan 8.150 nan 0.000 0.443 40 V N 0.032 119.908 119.914 -0.064 0.000 2.307 40 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 40 V C 2.525 178.591 176.094 -0.047 0.000 1.045 40 V CA 2.283 64.553 62.300 -0.050 0.000 1.024 40 V CB -0.620 31.173 31.823 -0.050 0.000 0.651 40 V HN 0.793 nan 8.190 nan 0.000 0.449 41 E N -0.292 119.872 120.200 -0.060 0.000 2.153 41 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 41 E C 2.252 178.828 176.600 -0.039 0.000 0.988 41 E CA 1.479 57.849 56.400 -0.050 0.000 0.811 41 E CB -0.018 29.644 29.700 -0.064 0.000 0.746 41 E HN 0.560 nan 8.360 nan 0.000 0.466 42 S N -0.256 115.418 115.700 -0.042 0.000 2.425 42 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 42 S C 1.994 176.580 174.600 -0.024 0.000 1.024 42 S CA 0.853 59.034 58.200 -0.031 0.000 0.951 42 S CB 0.317 63.498 63.200 -0.032 0.000 0.796 42 S HN 0.419 nan 8.310 nan 0.000 0.498 43 V N 0.109 120.008 119.914 -0.025 0.000 2.871 43 V HA 0.171 4.291 4.120 -0.000 0.000 0.256 43 V C 2.154 178.238 176.094 -0.017 0.000 1.082 43 V CA 1.180 63.469 62.300 -0.019 0.000 1.105 43 V CB -1.225 30.586 31.823 -0.019 0.000 0.713 43 V HN 0.362 nan 8.190 nan 0.000 0.473 44 A N 1.045 123.854 122.820 -0.019 0.000 1.930 44 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 44 A C 2.415 179.991 177.584 -0.013 0.000 1.175 44 A CA 1.667 53.694 52.037 -0.016 0.000 0.627 44 A CB -0.412 18.577 19.000 -0.018 0.000 0.815 44 A HN 0.565 nan 8.150 nan 0.000 0.443 45 R N -0.911 119.581 120.500 -0.014 0.000 2.280 45 R HA 0.119 4.459 4.340 -0.000 0.000 0.195 45 R C -0.133 176.162 176.300 -0.010 0.000 0.935 45 R CA 0.511 56.604 56.100 -0.011 0.000 1.033 45 R CB 0.282 30.575 30.300 -0.012 0.000 0.964 45 R HN 0.506 nan 8.270 nan 0.000 0.489 46 Q N -0.350 119.443 119.800 -0.011 0.000 3.316 46 Q HA 0.178 4.518 4.340 -0.000 0.000 0.295 46 Q C -2.416 173.579 176.000 -0.009 0.000 0.805 46 Q CA -1.421 54.377 55.803 -0.009 0.000 0.914 46 Q CB 1.706 30.439 28.738 -0.009 0.000 1.514 46 Q HN -0.016 nan 8.270 nan 0.000 0.387 47 P HA -0.230 nan 4.420 nan 0.000 0.218 47 P C 0.612 177.908 177.300 -0.007 0.000 1.146 47 P CA 1.555 64.650 63.100 -0.008 0.000 0.820 47 P CB 0.354 32.050 31.700 -0.007 0.000 0.778 48 E N -0.249 119.947 120.200 -0.006 0.000 2.274 48 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 48 E C 1.657 178.254 176.600 -0.005 0.000 0.996 48 E CA 1.103 57.500 56.400 -0.005 0.000 0.840 48 E CB -0.943 28.755 29.700 -0.004 0.000 0.772 48 E HN 0.195 nan 8.360 nan 0.000 0.491 49 A N 0.925 123.742 122.820 -0.006 0.000 2.462 49 A HA 0.147 4.467 4.320 -0.000 0.000 0.261 49 A C 1.636 179.215 177.584 -0.007 0.000 1.323 49 A CA -0.155 51.878 52.037 -0.006 0.000 0.913 49 A CB -0.319 18.678 19.000 -0.006 0.000 1.028 49 A HN 0.099 nan 8.150 nan 0.000 0.511 50 K N 0.216 120.611 120.400 -0.008 0.000 2.063 50 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 50 K C 1.951 178.546 176.600 -0.008 0.000 1.048 50 K CA 1.709 57.991 56.287 -0.009 0.000 0.928 50 K CB -0.411 32.084 32.500 -0.008 0.000 0.713 50 K HN 0.413 nan 8.250 nan 0.000 0.442 51 G N 0.927 109.723 108.800 -0.006 0.000 2.421 51 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 51 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 51 G C 1.075 175.972 174.900 -0.005 0.000 1.171 51 G CA 1.155 46.252 45.100 -0.005 0.000 0.775 51 G HN 0.332 nan 8.290 nan 0.000 0.543 52 D N 0.365 120.762 120.400 -0.004 0.000 2.144 52 D HA -0.027 4.613 4.640 -0.000 0.000 0.200 52 D C 2.551 178.848 176.300 -0.005 0.000 0.978 52 D CA 0.303 54.301 54.000 -0.003 0.000 0.833 52 D CB -0.107 40.691 40.800 -0.003 0.000 0.961 52 D HN 0.363 nan 8.370 nan 0.000 0.470 53 I N 0.477 121.043 120.570 -0.007 0.000 2.179 53 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 53 I C 2.329 178.440 176.117 -0.011 0.000 1.088 53 I CA 0.864 62.158 61.300 -0.011 0.000 1.357 53 I CB -0.043 37.948 38.000 -0.014 0.000 1.051 53 I HN -0.038 nan 8.210 nan 0.000 0.409 54 I N 0.146 120.710 120.570 -0.010 0.000 2.406 54 I HA -0.226 3.944 4.170 -0.000 0.000 0.249 54 I C 2.723 178.836 176.117 -0.006 0.000 1.122 54 I CA 1.380 62.675 61.300 -0.009 0.000 1.431 54 I CB -0.252 37.742 38.000 -0.009 0.000 1.087 54 I HN 0.304 nan 8.210 nan 0.000 0.424 55 S N -0.328 115.369 115.700 -0.005 0.000 2.406 55 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 55 S C 1.932 176.531 174.600 -0.001 0.000 1.020 55 S CA 1.577 59.775 58.200 -0.003 0.000 0.965 55 S CB -0.661 62.538 63.200 -0.002 0.000 0.798 55 S HN 0.322 nan 8.310 nan 0.000 0.488 56 T N 2.090 116.643 114.554 -0.001 0.000 2.857 56 T HA 0.121 4.471 4.350 -0.000 0.000 0.266 56 T C 1.699 176.400 174.700 0.003 0.000 1.048 56 T CA 1.293 63.394 62.100 0.002 0.000 1.139 56 T CB -0.349 68.520 68.868 0.002 0.000 0.874 56 T HN 0.448 nan 8.240 nan 0.000 0.455 57 M N 0.918 120.517 119.600 -0.002 0.000 2.086 57 M HA -0.096 4.384 4.480 -0.000 0.000 0.261 57 M C 2.111 178.412 176.300 0.001 0.000 1.067 57 M CA 1.572 56.871 55.300 -0.002 0.000 1.116 57 M CB -0.245 32.349 32.600 -0.010 0.000 1.348 57 M HN 0.076 nan 8.290 nan 0.000 0.407 58 V N 0.805 120.718 119.914 -0.002 0.000 2.358 58 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 58 V C 2.408 178.502 176.094 -0.001 0.000 1.047 58 V CA 1.563 63.862 62.300 -0.002 0.000 1.035 58 V CB -0.690 31.131 31.823 -0.003 0.000 0.658 58 V HN 0.562 nan 8.190 nan 0.000 0.452 59 L N 0.326 121.550 121.223 0.001 0.000 1.994 59 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 59 L C 2.412 179.284 176.870 0.004 0.000 1.071 59 L CA 2.268 57.110 54.840 0.002 0.000 0.745 59 L CB -0.946 41.115 42.059 0.004 0.000 0.892 59 L HN 0.449 nan 8.230 nan 0.000 0.431 60 G N -1.372 107.433 108.800 0.008 0.000 2.408 60 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 60 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 60 G C 1.407 176.314 174.900 0.011 0.000 1.150 60 G CA 0.348 45.457 45.100 0.014 0.000 0.776 60 G HN 0.460 nan 8.290 nan 0.000 0.542 61 Q N 0.028 119.833 119.800 0.009 0.000 2.119 61 Q HA 0.059 4.399 4.340 -0.000 0.000 0.201 61 Q C 3.027 179.022 176.000 -0.009 0.000 0.972 61 Q CA 1.026 56.831 55.803 0.004 0.000 0.847 61 Q CB -0.210 28.530 28.738 0.003 0.000 0.903 61 Q HN 0.470 nan 8.270 nan 0.000 0.433 62 A N 0.343 123.156 122.820 -0.010 0.000 1.908 62 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 62 A C 2.308 179.874 177.584 -0.029 0.000 1.181 62 A CA 1.435 53.460 52.037 -0.019 0.000 0.627 62 A CB -0.791 18.202 19.000 -0.012 0.000 0.818 62 A HN 0.221 nan 8.150 nan 0.000 0.445 63 V N -0.212 119.691 119.914 -0.018 0.000 2.332 63 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 63 V C 2.954 179.025 176.094 -0.038 0.000 1.055 63 V CA 1.965 64.252 62.300 -0.021 0.000 1.038 63 V CB -1.104 30.716 31.823 -0.003 0.000 0.651 63 V HN 0.617 nan 8.190 nan 0.000 0.450 64 A N -0.377 122.426 122.820 -0.028 0.000 2.168 64 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 64 A C 2.112 179.659 177.584 -0.061 0.000 1.152 64 A CA 1.528 53.545 52.037 -0.033 0.000 0.716 64 A CB -0.367 18.627 19.000 -0.009 0.000 0.794 64 A HN 0.577 nan 8.150 nan 0.000 0.465 65 E N 0.604 120.759 120.200 -0.073 0.000 2.285 65 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 65 E C 2.042 178.535 176.600 -0.178 0.000 0.997 65 E CA 1.207 57.551 56.400 -0.093 0.000 0.845 65 E CB -0.278 29.381 29.700 -0.069 0.000 0.782 65 E HN 0.645 nan 8.360 nan 0.000 0.491 66 S N -0.631 114.922 115.700 -0.245 0.000 2.370 66 S HA -0.240 4.230 4.470 -0.000 0.000 0.226 66 S C 2.187 176.223 174.600 -0.940 0.000 1.033 66 S CA 1.848 59.743 58.200 -0.510 0.000 1.011 66 S CB -1.358 61.586 63.200 -0.426 0.000 0.852 66 S HN 0.441 nan 8.310 nan 0.000 0.457 67 T N -1.397 112.802 114.554 -0.590 0.000 2.995 67 T HA 0.186 4.536 4.350 -0.000 0.000 0.269 67 T C 1.952 176.544 174.700 -0.180 0.000 1.091 67 T CA 0.991 62.864 62.100 -0.378 0.000 1.128 67 T CB -1.057 67.777 68.868 -0.056 0.000 0.891 67 T HN 0.493 nan 8.240 nan 0.000 0.492 68 G N 1.976 110.676 108.800 -0.167 0.000 2.402 68 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.216 68 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.216 68 G C 1.451 176.306 174.900 -0.074 0.000 1.162 68 G CA 0.644 45.694 45.100 -0.084 0.000 0.777 68 G HN 0.454 nan 8.290 nan 0.000 0.539 69 I N 0.293 120.775 120.570 -0.147 0.000 2.315 69 I HA -0.075 4.095 4.170 -0.000 0.000 0.248 69 I C 2.515 178.659 176.117 0.044 0.000 1.117 69 I CA 0.531 61.786 61.300 -0.076 0.000 1.404 69 I CB -1.258 36.676 38.000 -0.109 0.000 1.071 69 I HN 0.139 nan 8.210 nan 0.000 0.419 70 Y N 1.243 121.550 120.300 0.012 0.000 2.145 70 Y HA -0.147 4.403 4.550 0.000 0.000 0.286 70 Y C 3.013 178.921 175.900 0.014 0.000 1.145 70 Y CA 0.871 58.978 58.100 0.011 0.000 1.148 70 Y CB -1.479 36.987 38.460 0.010 0.000 0.981 70 Y HN 0.091 nan 8.280 nan 0.000 0.507 71 S N 0.001 115.803 115.700 0.170 0.000 2.382 71 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 71 S C 2.101 176.747 174.600 0.077 0.000 1.027 71 S CA 1.152 59.413 58.200 0.102 0.000 0.991 71 S CB -0.675 62.566 63.200 0.068 0.000 0.823 71 S HN 0.337 nan 8.310 nan 0.000 0.469 72 L N 1.677 122.939 121.223 0.066 0.000 2.083 72 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 72 L C 2.113 179.026 176.870 0.071 0.000 1.083 72 L CA 1.584 56.459 54.840 0.058 0.000 0.752 72 L CB -0.681 41.403 42.059 0.042 0.000 0.899 72 L HN 0.127 nan 8.230 nan 0.000 0.433 73 V N -0.420 119.545 119.914 0.085 0.000 2.358 73 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 73 V C 2.500 178.633 176.094 0.065 0.000 1.047 73 V CA 1.370 63.718 62.300 0.079 0.000 1.035 73 V CB -0.476 31.404 31.823 0.095 0.000 0.658 73 V HN 0.354 nan 8.190 nan 0.000 0.452 74 I N 0.627 121.237 120.570 0.066 0.000 2.226 74 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 74 I C 2.669 178.812 176.117 0.044 0.000 1.100 74 I CA 1.913 63.240 61.300 0.046 0.000 1.374 74 I CB -1.528 36.503 38.000 0.052 0.000 1.057 74 I HN 0.309 nan 8.210 nan 0.000 0.413 75 A N 0.701 123.552 122.820 0.052 0.000 1.930 75 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 75 A C 2.360 179.972 177.584 0.047 0.000 1.175 75 A CA 1.169 53.232 52.037 0.043 0.000 0.627 75 A CB -0.731 18.295 19.000 0.044 0.000 0.815 75 A HN 0.404 nan 8.150 nan 0.000 0.443 76 L N -0.790 120.482 121.223 0.083 0.000 2.217 76 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 76 L C 2.328 179.278 176.870 0.133 0.000 1.107 76 L CA 0.618 55.550 54.840 0.153 0.000 0.783 76 L CB -0.367 41.793 42.059 0.169 0.000 0.919 76 L HN 0.363 nan 8.230 nan 0.000 0.442 77 I N -0.306 120.303 120.570 0.065 0.000 2.202 77 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 77 I C 2.331 178.445 176.117 -0.005 0.000 1.091 77 I CA 1.289 62.605 61.300 0.026 0.000 1.368 77 I CB -0.105 37.887 38.000 -0.013 0.000 1.058 77 I HN 0.188 nan 8.210 nan 0.000 0.410 78 L N 0.048 121.266 121.223 -0.008 0.000 2.131 78 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 78 L C 2.335 179.180 176.870 -0.042 0.000 1.092 78 L CA 1.165 56.000 54.840 -0.009 0.000 0.759 78 L CB -0.335 41.743 42.059 0.032 0.000 0.903 78 L HN 0.292 nan 8.230 nan 0.000 0.435 79 L N -2.411 118.753 121.223 -0.098 0.000 2.202 79 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 79 L C 1.585 178.228 176.870 -0.378 0.000 1.083 79 L CA 1.162 55.824 54.840 -0.296 0.000 0.790 79 L CB -0.150 41.607 42.059 -0.502 0.000 0.942 79 L HN 0.248 nan 8.230 nan 0.000 0.452 80 Y N -1.402 118.899 120.300 0.001 0.000 2.471 80 Y HA 0.400 4.950 4.550 -0.000 0.000 0.249 80 Y C 1.055 176.949 175.900 -0.010 0.000 1.116 80 Y CA -0.019 58.080 58.100 -0.002 0.000 1.240 80 Y CB 0.867 39.326 38.460 -0.001 0.000 1.251 80 Y HN -0.005 nan 8.280 nan 0.000 0.527 81 A N 0.395 123.277 122.820 0.103 0.000 2.897 81 A HA 0.138 4.458 4.320 -0.000 0.000 0.230 81 A C -0.608 176.963 177.584 -0.022 0.000 0.896 81 A CA -0.508 51.553 52.037 0.041 0.000 1.114 81 A CB -0.364 18.656 19.000 0.034 0.000 1.230 81 A HN 0.198 nan 8.150 nan 0.000 0.481 82 N N 1.757 120.442 118.700 -0.025 0.000 2.411 82 N HA 0.048 4.788 4.740 -0.000 0.000 0.265 82 N C -1.702 173.732 175.510 -0.126 0.000 1.266 82 N CA -0.330 52.676 53.050 -0.073 0.000 0.889 82 N CB 1.222 39.706 38.487 -0.004 0.000 1.069 82 N HN 0.158 nan 8.380 nan 0.000 0.476 83 P HA 0.094 nan 4.420 nan 0.000 0.251 83 P C 0.611 177.750 177.300 -0.267 0.000 1.223 83 P CA 0.583 63.495 63.100 -0.314 0.000 0.796 83 P CB 0.092 31.526 31.700 -0.443 0.000 1.068 84 F N 0.143 120.098 119.950 0.008 0.000 2.317 84 F HA -0.079 4.448 4.527 -0.000 0.000 0.293 84 F C 2.394 178.200 175.800 0.010 0.000 1.085 84 F CA 0.452 58.458 58.000 0.008 0.000 1.390 84 F CB -0.898 38.107 39.000 0.008 0.000 1.077 84 F HN -0.278 nan 8.300 nan 0.000 0.517 85 V N -1.271 118.748 119.914 0.175 0.000 2.469 85 V HA -0.149 3.971 4.120 -0.000 0.000 0.251 85 V C 2.152 178.292 176.094 0.076 0.000 1.064 85 V CA 2.119 64.484 62.300 0.109 0.000 1.066 85 V CB -1.765 30.103 31.823 0.074 0.000 0.667 85 V HN 0.330 nan 8.190 nan 0.000 0.461 86 G N 0.011 108.846 108.800 0.058 0.000 2.511 86 G HA2 0.024 3.984 3.960 -0.000 0.000 0.217 86 G HA3 0.024 3.984 3.960 -0.000 0.000 0.217 86 G C 1.466 176.394 174.900 0.047 0.000 1.133 86 G CA 0.641 45.765 45.100 0.039 0.000 0.792 86 G HN 0.545 nan 8.290 nan 0.000 0.539 87 L N 0.200 121.466 121.223 0.072 0.000 2.492 87 L HA 0.264 4.604 4.340 -0.000 0.000 0.223 87 L C 0.711 177.619 176.870 0.063 0.000 1.132 87 L CA -0.157 54.727 54.840 0.073 0.000 0.850 87 L CB -0.188 41.938 42.059 0.112 0.000 0.966 87 L HN 0.084 nan 8.230 nan 0.000 0.454 88 L N 0.923 122.185 121.223 0.065 0.000 2.361 88 L HA 0.363 4.703 4.340 -0.000 0.000 0.278 88 L C 0.999 177.890 176.870 0.035 0.000 1.113 88 L CA 0.149 55.019 54.840 0.049 0.000 0.849 88 L CB 0.095 42.187 42.059 0.055 0.000 1.155 88 L HN 0.260 nan 8.230 nan 0.000 0.452 89 G N 0.000 108.815 108.800 0.025 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.111 45.100 0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925