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_R 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 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.127 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.211 0.000 1.302 2 D N 2.842 123.261 120.400 0.031 0.000 2.340 2 D HA 0.370 5.011 4.640 0.001 0.000 0.251 2 D C 0.700 177.054 176.300 0.090 0.000 1.080 2 D CA -0.703 53.335 54.000 0.064 0.000 0.971 2 D CB 0.932 41.781 40.800 0.082 0.000 1.137 2 D HN 0.693 nan 8.370 nan 0.000 0.475 3 M N 0.895 120.536 119.600 0.069 0.000 2.229 3 M HA 0.032 4.512 4.480 0.001 0.000 0.264 3 M C 1.355 177.707 176.300 0.085 0.000 1.063 3 M CA 1.137 56.477 55.300 0.066 0.000 1.114 3 M CB -0.710 31.917 32.600 0.045 0.000 1.387 3 M HN 0.601 nan 8.290 nan 0.000 0.420 4 L N -0.587 120.688 121.223 0.088 0.000 2.093 4 L HA -0.090 4.251 4.340 0.001 0.000 0.208 4 L C 2.132 179.063 176.870 0.102 0.000 1.085 4 L CA 1.852 56.734 54.840 0.070 0.000 0.755 4 L CB -1.108 40.975 42.059 0.040 0.000 0.904 4 L HN 0.433 nan 8.230 nan 0.000 0.435 5 F N -0.385 119.565 119.950 -0.000 0.000 2.146 5 F HA -0.196 4.331 4.527 0.000 0.000 0.298 5 F C 2.318 178.115 175.800 -0.005 0.000 1.096 5 F CA 1.170 59.168 58.000 -0.003 0.000 1.275 5 F CB -0.055 38.942 39.000 -0.005 0.000 1.008 5 F HN 0.189 nan 8.300 nan 0.000 0.480 6 A N 0.234 123.221 122.820 0.277 0.000 1.877 6 A HA -0.212 4.108 4.320 0.001 0.000 0.216 6 A C 2.122 179.777 177.584 0.118 0.000 1.186 6 A CA 1.792 53.921 52.037 0.153 0.000 0.620 6 A CB -0.626 18.419 19.000 0.076 0.000 0.822 6 A HN 0.383 nan 8.150 nan 0.000 0.443 7 K N -0.946 119.513 120.400 0.097 0.000 2.097 7 K HA -0.091 4.229 4.320 0.001 0.000 0.206 7 K C 2.104 178.737 176.600 0.056 0.000 1.049 7 K CA 1.654 57.983 56.287 0.070 0.000 0.933 7 K CB -0.366 32.166 32.500 0.054 0.000 0.717 7 K HN 0.464 nan 8.250 nan 0.000 0.442 8 T N 0.922 115.505 114.554 0.049 0.000 2.708 8 T HA -0.126 4.224 4.350 0.001 0.000 0.266 8 T C 1.962 176.674 174.700 0.019 0.000 1.037 8 T CA 1.659 63.759 62.100 -0.000 0.000 1.146 8 T CB -0.153 68.658 68.868 -0.094 0.000 0.865 8 T HN 0.233 nan 8.240 nan 0.000 0.435 9 V N -0.076 119.884 119.914 0.077 0.000 2.788 9 V HA 0.054 4.174 4.120 0.001 0.000 0.251 9 V C 2.268 178.375 176.094 0.022 0.000 1.068 9 V CA 0.922 63.262 62.300 0.066 0.000 1.090 9 V CB -0.703 31.200 31.823 0.133 0.000 0.710 9 V HN 0.290 nan 8.190 nan 0.000 0.467 10 V N 0.342 120.269 119.914 0.021 0.000 2.358 10 V HA -0.140 3.980 4.120 0.001 0.000 0.246 10 V C 2.573 178.686 176.094 0.031 0.000 1.047 10 V CA 2.485 64.776 62.300 -0.014 0.000 1.035 10 V CB -0.303 31.529 31.823 0.015 0.000 0.658 10 V HN 0.540 nan 8.190 nan 0.000 0.452 11 L N -0.359 120.892 121.223 0.047 0.000 2.109 11 L HA -0.065 4.276 4.340 0.001 0.000 0.207 11 L C 2.689 179.571 176.870 0.020 0.000 1.086 11 L CA 1.330 56.197 54.840 0.045 0.000 0.760 11 L CB -0.759 41.317 42.059 0.028 0.000 0.910 11 L HN 0.348 nan 8.230 nan 0.000 0.437 12 A N 0.235 123.059 122.820 0.007 0.000 1.902 12 A HA -0.171 4.150 4.320 0.001 0.000 0.217 12 A C 2.509 180.092 177.584 -0.000 0.000 1.181 12 A CA 1.745 53.780 52.037 -0.003 0.000 0.623 12 A CB -0.638 18.357 19.000 -0.009 0.000 0.818 12 A HN 0.391 nan 8.150 nan 0.000 0.443 13 A N -0.805 122.013 122.820 -0.004 0.000 1.969 13 A HA -0.009 4.312 4.320 0.001 0.000 0.218 13 A C 2.387 179.978 177.584 0.011 0.000 1.169 13 A CA 1.859 53.887 52.037 -0.014 0.000 0.635 13 A CB -0.672 18.294 19.000 -0.056 0.000 0.810 13 A HN 0.433 nan 8.150 nan 0.000 0.445 14 S N -0.179 115.546 115.700 0.042 0.000 2.383 14 S HA 0.013 4.483 4.470 0.001 0.000 0.227 14 S C 2.279 176.903 174.600 0.041 0.000 1.026 14 S CA 1.016 59.268 58.200 0.087 0.000 0.981 14 S CB -0.346 62.932 63.200 0.131 0.000 0.818 14 S HN 0.774 nan 8.310 nan 0.000 0.472 15 A N 1.126 123.955 122.820 0.015 0.000 1.877 15 A HA -0.035 4.286 4.320 0.001 0.000 0.216 15 A C 2.319 179.905 177.584 0.004 0.000 1.186 15 A CA 1.435 53.471 52.037 -0.003 0.000 0.620 15 A CB -0.893 18.099 19.000 -0.013 0.000 0.822 15 A HN 0.337 nan 8.150 nan 0.000 0.443 16 V N -0.042 119.876 119.914 0.007 0.000 2.343 16 V HA -0.177 3.944 4.120 0.001 0.000 0.247 16 V C 2.812 178.915 176.094 0.016 0.000 1.051 16 V CA 1.976 64.280 62.300 0.007 0.000 1.036 16 V CB -1.410 30.415 31.823 0.003 0.000 0.654 16 V HN 0.618 nan 8.190 nan 0.000 0.451 17 G N -0.541 108.275 108.800 0.026 0.000 2.422 17 G HA2 -0.192 3.769 3.960 0.001 0.000 0.218 17 G HA3 -0.192 3.769 3.960 0.001 0.000 0.218 17 G C 1.750 176.674 174.900 0.039 0.000 1.146 17 G CA 1.048 46.171 45.100 0.039 0.000 0.769 17 G HN 0.605 nan 8.290 nan 0.000 0.547 18 A N 0.856 123.696 122.820 0.034 0.000 1.898 18 A HA 0.209 4.530 4.320 0.001 0.000 0.216 18 A C 2.714 180.311 177.584 0.022 0.000 1.181 18 A CA 1.986 54.039 52.037 0.027 0.000 0.620 18 A CB -1.046 17.961 19.000 0.012 0.000 0.819 18 A HN 0.499 nan 8.150 nan 0.000 0.442 19 G N -1.084 107.725 108.800 0.015 0.000 2.418 19 G HA2 -0.150 3.811 3.960 0.001 0.000 0.217 19 G HA3 -0.150 3.811 3.960 0.001 0.000 0.217 19 G C 1.551 176.461 174.900 0.017 0.000 1.158 19 G CA 1.654 46.762 45.100 0.013 0.000 0.771 19 G HN 0.427 nan 8.290 nan 0.000 0.545 20 T N 1.566 116.131 114.554 0.019 0.000 2.821 20 T HA 0.054 4.404 4.350 0.001 0.000 0.267 20 T C 2.801 177.516 174.700 0.025 0.000 1.046 20 T CA 1.347 63.459 62.100 0.020 0.000 1.139 20 T CB -0.307 68.573 68.868 0.020 0.000 0.871 20 T HN 0.366 nan 8.240 nan 0.000 0.454 21 A N 1.741 124.580 122.820 0.031 0.000 1.972 21 A HA -0.040 4.280 4.320 0.001 0.000 0.219 21 A C 2.145 179.751 177.584 0.035 0.000 1.169 21 A CA 1.178 53.238 52.037 0.038 0.000 0.635 21 A CB -0.511 18.517 19.000 0.047 0.000 0.810 21 A HN 0.313 nan 8.150 nan 0.000 0.446 22 M N -0.285 119.333 119.600 0.029 0.000 2.549 22 M HA 0.072 4.553 4.480 0.001 0.000 0.260 22 M C 1.703 178.015 176.300 0.020 0.000 1.076 22 M CA 0.569 55.883 55.300 0.025 0.000 1.090 22 M CB -1.174 31.439 32.600 0.022 0.000 1.418 22 M HN 0.432 nan 8.290 nan 0.000 0.486 23 I N 0.229 120.811 120.570 0.019 0.000 2.530 23 I HA -0.238 3.933 4.170 0.001 0.000 0.257 23 I C 2.370 178.496 176.117 0.015 0.000 1.179 23 I CA 0.812 62.121 61.300 0.015 0.000 1.440 23 I CB -0.577 37.432 38.000 0.015 0.000 1.087 23 I HN 0.210 nan 8.210 nan 0.000 0.440 24 A N 1.070 123.901 122.820 0.019 0.000 2.076 24 A HA -0.124 4.196 4.320 0.001 0.000 0.220 24 A C 2.404 179.992 177.584 0.007 0.000 1.160 24 A CA 1.611 53.658 52.037 0.017 0.000 0.653 24 A CB -1.183 17.834 19.000 0.029 0.000 0.801 24 A HN 0.473 nan 8.150 nan 0.000 0.455 25 G N 0.054 108.857 108.800 0.006 0.000 2.498 25 G HA2 -0.173 3.788 3.960 0.001 0.000 0.219 25 G HA3 -0.173 3.788 3.960 0.001 0.000 0.219 25 G C 1.383 176.282 174.900 -0.000 0.000 1.119 25 G CA 0.947 46.047 45.100 -0.000 0.000 0.766 25 G HN 0.534 nan 8.290 nan 0.000 0.552 26 I N 1.219 121.791 120.570 0.003 0.000 2.208 26 I HA -0.167 4.003 4.170 0.001 0.000 0.245 26 I C 3.055 179.173 176.117 0.001 0.000 1.097 26 I CA 1.103 62.405 61.300 0.004 0.000 1.363 26 I CB -0.509 37.493 38.000 0.005 0.000 1.051 26 I HN 0.253 nan 8.210 nan 0.000 0.413 27 G N 1.673 110.472 108.800 -0.002 0.000 2.511 27 G HA2 -0.194 3.767 3.960 0.001 0.000 0.216 27 G HA3 -0.194 3.767 3.960 0.001 0.000 0.216 27 G C -0.565 174.331 174.900 -0.006 0.000 1.218 27 G CA 0.827 45.924 45.100 -0.005 0.000 0.788 27 G HN 0.297 nan 8.290 nan 0.000 0.560 28 P HA -0.047 nan 4.420 nan 0.000 0.218 28 P C 2.068 179.369 177.300 0.001 0.000 1.148 28 P CA 1.673 64.765 63.100 -0.013 0.000 0.822 28 P CB -0.438 31.245 31.700 -0.029 0.000 0.784 29 G N -0.284 108.518 108.800 0.002 0.000 2.421 29 G HA2 -0.232 3.728 3.960 0.001 0.000 0.216 29 G HA3 -0.232 3.728 3.960 0.001 0.000 0.216 29 G C 1.615 176.528 174.900 0.020 0.000 1.171 29 G CA 0.838 45.944 45.100 0.009 0.000 0.775 29 G HN 0.154 nan 8.290 nan 0.000 0.543 30 V N 1.490 121.416 119.914 0.020 0.000 2.244 30 V HA -0.044 4.077 4.120 0.001 0.000 0.244 30 V C 3.164 179.290 176.094 0.054 0.000 1.042 30 V CA 2.125 64.443 62.300 0.031 0.000 1.006 30 V CB -1.183 30.649 31.823 0.014 0.000 0.641 30 V HN 0.436 nan 8.190 nan 0.000 0.446 31 G N -1.107 107.715 108.800 0.037 0.000 2.421 31 G HA2 -0.269 3.691 3.960 0.001 0.000 0.216 31 G HA3 -0.269 3.691 3.960 0.001 0.000 0.216 31 G C 1.510 176.470 174.900 0.099 0.000 1.171 31 G CA 0.823 45.955 45.100 0.054 0.000 0.775 31 G HN 0.562 nan 8.290 nan 0.000 0.543 32 Q N -0.004 119.832 119.800 0.060 0.000 2.172 32 Q HA 0.040 4.381 4.340 0.001 0.000 0.200 32 Q C 2.801 178.833 176.000 0.053 0.000 0.964 32 Q CA 0.792 56.625 55.803 0.050 0.000 0.855 32 Q CB -0.230 28.521 28.738 0.021 0.000 0.918 32 Q HN 0.456 nan 8.270 nan 0.000 0.444 33 G N 0.192 109.028 108.800 0.061 0.000 2.418 33 G HA2 -0.307 3.653 3.960 0.001 0.000 0.217 33 G HA3 -0.307 3.653 3.960 0.001 0.000 0.217 33 G C 1.175 176.112 174.900 0.061 0.000 1.158 33 G CA 0.705 45.834 45.100 0.049 0.000 0.771 33 G HN 0.388 nan 8.290 nan 0.000 0.545 34 Y N 1.977 122.274 120.300 -0.005 0.000 2.145 34 Y HA 0.008 4.559 4.550 0.001 0.000 0.286 34 Y C 2.905 178.803 175.900 -0.004 0.000 1.145 34 Y CA 1.560 59.658 58.100 -0.004 0.000 1.148 34 Y CB -0.366 38.092 38.460 -0.004 0.000 0.981 34 Y HN 0.240 nan 8.280 nan 0.000 0.507 35 A N 0.565 123.426 122.820 0.068 0.000 1.933 35 A HA -0.133 4.188 4.320 0.001 0.000 0.218 35 A C 2.394 179.922 177.584 -0.094 0.000 1.175 35 A CA 1.857 53.883 52.037 -0.019 0.000 0.628 35 A CB -1.476 17.560 19.000 0.060 0.000 0.814 35 A HN 0.636 nan 8.150 nan 0.000 0.444 36 A N -0.497 122.285 122.820 -0.063 0.000 1.930 36 A HA 0.148 4.468 4.320 0.001 0.000 0.217 36 A C 2.393 179.918 177.584 -0.099 0.000 1.175 36 A CA 1.828 53.828 52.037 -0.061 0.000 0.627 36 A CB -1.312 17.668 19.000 -0.032 0.000 0.815 36 A HN 0.708 nan 8.150 nan 0.000 0.443 37 G N -0.222 108.489 108.800 -0.148 0.000 2.418 37 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 37 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 37 G C 1.588 176.367 174.900 -0.200 0.000 1.158 37 G CA 1.019 46.019 45.100 -0.167 0.000 0.771 37 G HN 0.403 nan 8.290 nan 0.000 0.545 38 K N 0.938 121.162 120.400 -0.294 0.000 2.155 38 K HA 0.147 4.468 4.320 0.001 0.000 0.203 38 K C 2.801 179.324 176.600 -0.129 0.000 1.052 38 K CA 1.017 57.159 56.287 -0.242 0.000 0.948 38 K CB -0.632 31.688 32.500 -0.300 0.000 0.728 38 K HN 0.269 nan 8.250 nan 0.000 0.448 39 A N 1.119 123.875 122.820 -0.107 0.000 1.930 39 A HA -0.096 4.224 4.320 0.001 0.000 0.217 39 A C 2.491 180.042 177.584 -0.055 0.000 1.175 39 A CA 1.338 53.337 52.037 -0.064 0.000 0.627 39 A CB -0.596 18.375 19.000 -0.049 0.000 0.815 39 A HN 0.042 nan 8.150 nan 0.000 0.443 40 V N 0.082 119.959 119.914 -0.062 0.000 2.343 40 V HA -0.266 3.855 4.120 0.001 0.000 0.247 40 V C 2.531 178.598 176.094 -0.046 0.000 1.051 40 V CA 2.315 64.586 62.300 -0.049 0.000 1.036 40 V CB -0.634 31.159 31.823 -0.049 0.000 0.654 40 V HN 0.798 nan 8.190 nan 0.000 0.451 41 E N -0.313 119.852 120.200 -0.059 0.000 2.150 41 E HA -0.178 4.172 4.350 0.001 0.000 0.193 41 E C 2.243 178.820 176.600 -0.039 0.000 0.985 41 E CA 1.420 57.790 56.400 -0.049 0.000 0.814 41 E CB -0.003 29.659 29.700 -0.062 0.000 0.752 41 E HN 0.568 nan 8.360 nan 0.000 0.466 42 S N -0.166 115.509 115.700 -0.041 0.000 2.406 42 S HA -0.084 4.387 4.470 0.001 0.000 0.224 42 S C 2.017 176.603 174.600 -0.023 0.000 1.030 42 S CA 0.861 59.043 58.200 -0.030 0.000 0.958 42 S CB 0.302 63.484 63.200 -0.031 0.000 0.811 42 S HN 0.419 nan 8.310 nan 0.000 0.489 43 V N 0.233 120.132 119.914 -0.024 0.000 2.667 43 V HA 0.138 4.258 4.120 0.001 0.000 0.252 43 V C 2.177 178.262 176.094 -0.016 0.000 1.065 43 V CA 1.214 63.502 62.300 -0.019 0.000 1.083 43 V CB -1.275 30.537 31.823 -0.018 0.000 0.692 43 V HN 0.365 nan 8.190 nan 0.000 0.468 44 A N 0.699 123.508 122.820 -0.019 0.000 1.898 44 A HA -0.071 4.250 4.320 0.001 0.000 0.216 44 A C 2.464 180.040 177.584 -0.013 0.000 1.181 44 A CA 1.687 53.714 52.037 -0.016 0.000 0.620 44 A CB -0.511 18.478 19.000 -0.017 0.000 0.819 44 A HN 0.503 nan 8.150 nan 0.000 0.442 45 R N -0.744 119.748 120.500 -0.014 0.000 2.153 45 R HA 0.016 4.356 4.340 0.001 0.000 0.218 45 R C 0.020 176.314 176.300 -0.010 0.000 1.072 45 R CA 1.020 57.113 56.100 -0.011 0.000 0.990 45 R CB 0.049 30.341 30.300 -0.012 0.000 0.889 45 R HN 0.621 nan 8.270 nan 0.000 0.452 46 Q N -0.582 119.212 119.800 -0.010 0.000 3.394 46 Q HA 0.199 4.540 4.340 0.001 0.000 0.285 46 Q C -2.381 173.614 176.000 -0.009 0.000 0.866 46 Q CA -1.474 54.324 55.803 -0.009 0.000 0.844 46 Q CB 1.742 30.475 28.738 -0.008 0.000 1.472 46 Q HN -0.003 nan 8.270 nan 0.000 0.401 47 P HA -0.230 nan 4.420 nan 0.000 0.220 47 P C 0.544 177.840 177.300 -0.007 0.000 1.144 47 P CA 1.484 64.580 63.100 -0.008 0.000 0.800 47 P CB 0.356 32.051 31.700 -0.007 0.000 0.772 48 E N -0.059 120.138 120.200 -0.006 0.000 2.150 48 E HA -0.038 4.313 4.350 0.001 0.000 0.193 48 E C 1.696 178.293 176.600 -0.005 0.000 0.985 48 E CA 1.206 57.603 56.400 -0.005 0.000 0.814 48 E CB -0.949 28.748 29.700 -0.004 0.000 0.752 48 E HN 0.183 nan 8.360 nan 0.000 0.466 49 A N 0.937 123.753 122.820 -0.006 0.000 2.462 49 A HA 0.138 4.459 4.320 0.001 0.000 0.261 49 A C 1.618 179.198 177.584 -0.007 0.000 1.323 49 A CA -0.153 51.880 52.037 -0.006 0.000 0.913 49 A CB -0.341 18.656 19.000 -0.006 0.000 1.028 49 A HN 0.093 nan 8.150 nan 0.000 0.511 50 K N 0.210 120.606 120.400 -0.007 0.000 2.063 50 K HA -0.151 4.170 4.320 0.001 0.000 0.208 50 K C 1.968 178.564 176.600 -0.008 0.000 1.048 50 K CA 1.688 57.969 56.287 -0.009 0.000 0.928 50 K CB -0.410 32.086 32.500 -0.008 0.000 0.713 50 K HN 0.427 nan 8.250 nan 0.000 0.442 51 G N 1.032 109.828 108.800 -0.006 0.000 2.459 51 G HA2 -0.274 3.686 3.960 0.001 0.000 0.217 51 G HA3 -0.274 3.686 3.960 0.001 0.000 0.217 51 G C 1.079 175.977 174.900 -0.005 0.000 1.183 51 G CA 1.225 46.322 45.100 -0.005 0.000 0.776 51 G HN 0.336 nan 8.290 nan 0.000 0.552 52 D N 0.342 120.739 120.400 -0.004 0.000 2.178 52 D HA -0.031 4.610 4.640 0.001 0.000 0.202 52 D C 2.546 178.843 176.300 -0.005 0.000 0.974 52 D CA 0.329 54.327 54.000 -0.003 0.000 0.841 52 D CB -0.112 40.686 40.800 -0.003 0.000 0.953 52 D HN 0.372 nan 8.370 nan 0.000 0.478 53 I N 0.421 120.987 120.570 -0.007 0.000 2.202 53 I HA -0.213 3.957 4.170 0.001 0.000 0.242 53 I C 2.323 178.433 176.117 -0.011 0.000 1.091 53 I CA 0.820 62.113 61.300 -0.010 0.000 1.368 53 I CB -0.018 37.973 38.000 -0.014 0.000 1.058 53 I HN -0.041 nan 8.210 nan 0.000 0.410 54 I N 0.118 120.682 120.570 -0.010 0.000 2.406 54 I HA -0.224 3.947 4.170 0.001 0.000 0.249 54 I C 2.727 178.840 176.117 -0.006 0.000 1.122 54 I CA 1.350 62.645 61.300 -0.009 0.000 1.431 54 I CB -0.233 37.762 38.000 -0.009 0.000 1.087 54 I HN 0.300 nan 8.210 nan 0.000 0.424 55 S N -0.262 115.436 115.700 -0.005 0.000 2.383 55 S HA -0.143 4.328 4.470 0.001 0.000 0.227 55 S C 1.947 176.547 174.600 -0.001 0.000 1.026 55 S CA 1.623 59.821 58.200 -0.003 0.000 0.981 55 S CB -0.683 62.516 63.200 -0.002 0.000 0.818 55 S HN 0.323 nan 8.310 nan 0.000 0.472 56 T N 2.155 116.709 114.554 -0.001 0.000 2.857 56 T HA 0.092 4.443 4.350 0.001 0.000 0.266 56 T C 1.714 176.416 174.700 0.003 0.000 1.048 56 T CA 1.364 63.465 62.100 0.002 0.000 1.139 56 T CB -0.371 68.498 68.868 0.002 0.000 0.874 56 T HN 0.451 nan 8.240 nan 0.000 0.455 57 M N 0.929 120.528 119.600 -0.002 0.000 2.086 57 M HA -0.103 4.377 4.480 0.001 0.000 0.261 57 M C 2.122 178.422 176.300 0.000 0.000 1.067 57 M CA 1.591 56.890 55.300 -0.002 0.000 1.116 57 M CB -0.256 32.337 32.600 -0.011 0.000 1.348 57 M HN 0.079 nan 8.290 nan 0.000 0.407 58 V N 0.781 120.694 119.914 -0.002 0.000 2.358 58 V HA -0.279 3.842 4.120 0.001 0.000 0.246 58 V C 2.405 178.499 176.094 -0.001 0.000 1.047 58 V CA 1.557 63.856 62.300 -0.002 0.000 1.035 58 V CB -0.700 31.121 31.823 -0.003 0.000 0.658 58 V HN 0.562 nan 8.190 nan 0.000 0.452 59 L N 0.358 121.582 121.223 0.001 0.000 1.994 59 L HA -0.125 4.215 4.340 0.001 0.000 0.208 59 L C 2.440 179.312 176.870 0.004 0.000 1.071 59 L CA 2.286 57.128 54.840 0.003 0.000 0.745 59 L CB -0.991 41.070 42.059 0.004 0.000 0.892 59 L HN 0.446 nan 8.230 nan 0.000 0.431 60 G N -1.293 107.512 108.800 0.008 0.000 2.422 60 G HA2 -0.270 3.690 3.960 0.001 0.000 0.218 60 G HA3 -0.270 3.690 3.960 0.001 0.000 0.218 60 G C 1.409 176.316 174.900 0.011 0.000 1.146 60 G CA 0.440 45.548 45.100 0.013 0.000 0.769 60 G HN 0.476 nan 8.290 nan 0.000 0.547 61 Q N -0.004 119.801 119.800 0.008 0.000 2.123 61 Q HA 0.082 4.422 4.340 0.001 0.000 0.199 61 Q C 3.031 179.026 176.000 -0.009 0.000 0.966 61 Q CA 0.969 56.774 55.803 0.003 0.000 0.845 61 Q CB -0.203 28.537 28.738 0.003 0.000 0.907 61 Q HN 0.472 nan 8.270 nan 0.000 0.439 62 A N 0.372 123.186 122.820 -0.010 0.000 1.908 62 A HA -0.158 4.162 4.320 0.001 0.000 0.218 62 A C 2.306 179.873 177.584 -0.029 0.000 1.181 62 A CA 1.390 53.415 52.037 -0.019 0.000 0.627 62 A CB -0.755 18.238 19.000 -0.012 0.000 0.818 62 A HN 0.217 nan 8.150 nan 0.000 0.445 63 V N -0.242 119.661 119.914 -0.018 0.000 2.343 63 V HA -0.247 3.874 4.120 0.001 0.000 0.247 63 V C 2.951 179.022 176.094 -0.039 0.000 1.051 63 V CA 1.935 64.223 62.300 -0.021 0.000 1.036 63 V CB -1.076 30.745 31.823 -0.003 0.000 0.654 63 V HN 0.613 nan 8.190 nan 0.000 0.451 64 A N -0.375 122.428 122.820 -0.029 0.000 2.168 64 A HA -0.160 4.161 4.320 0.001 0.000 0.215 64 A C 2.101 179.647 177.584 -0.063 0.000 1.152 64 A CA 1.520 53.536 52.037 -0.034 0.000 0.716 64 A CB -0.368 18.625 19.000 -0.010 0.000 0.794 64 A HN 0.573 nan 8.150 nan 0.000 0.465 65 E N 0.586 120.741 120.200 -0.074 0.000 2.285 65 E HA -0.099 4.252 4.350 0.001 0.000 0.194 65 E C 2.035 178.527 176.600 -0.180 0.000 0.997 65 E CA 1.190 57.533 56.400 -0.094 0.000 0.845 65 E CB -0.280 29.379 29.700 -0.068 0.000 0.782 65 E HN 0.645 nan 8.360 nan 0.000 0.491 66 S N -0.710 114.842 115.700 -0.247 0.000 2.370 66 S HA -0.226 4.245 4.470 0.001 0.000 0.226 66 S C 2.164 176.193 174.600 -0.951 0.000 1.033 66 S CA 1.776 59.670 58.200 -0.510 0.000 1.011 66 S CB -1.277 61.669 63.200 -0.423 0.000 0.852 66 S HN 0.429 nan 8.310 nan 0.000 0.457 67 T N -1.498 112.696 114.554 -0.600 0.000 2.995 67 T HA 0.202 4.553 4.350 0.001 0.000 0.269 67 T C 1.945 176.533 174.700 -0.187 0.000 1.091 67 T CA 0.933 62.796 62.100 -0.394 0.000 1.128 67 T CB -0.988 67.838 68.868 -0.069 0.000 0.891 67 T HN 0.486 nan 8.240 nan 0.000 0.492 68 G N 1.908 110.605 108.800 -0.172 0.000 2.402 68 G HA2 -0.037 3.924 3.960 0.001 0.000 0.216 68 G HA3 -0.037 3.924 3.960 0.001 0.000 0.216 68 G C 1.440 176.295 174.900 -0.075 0.000 1.162 68 G CA 0.562 45.611 45.100 -0.085 0.000 0.777 68 G HN 0.448 nan 8.290 nan 0.000 0.539 69 I N 0.306 120.788 120.570 -0.147 0.000 2.315 69 I HA -0.067 4.104 4.170 0.001 0.000 0.248 69 I C 2.491 178.637 176.117 0.048 0.000 1.117 69 I CA 0.514 61.770 61.300 -0.073 0.000 1.404 69 I CB -1.234 36.704 38.000 -0.103 0.000 1.071 69 I HN 0.139 nan 8.210 nan 0.000 0.419 70 Y N 1.181 121.488 120.300 0.012 0.000 2.145 70 Y HA -0.137 4.413 4.550 0.001 0.000 0.286 70 Y C 3.007 178.916 175.900 0.014 0.000 1.145 70 Y CA 0.819 58.926 58.100 0.012 0.000 1.148 70 Y CB -1.461 37.005 38.460 0.010 0.000 0.981 70 Y HN 0.089 nan 8.280 nan 0.000 0.507 71 S N -0.009 115.792 115.700 0.168 0.000 2.368 71 S HA -0.147 4.323 4.470 0.001 0.000 0.225 71 S C 2.102 176.748 174.600 0.077 0.000 1.030 71 S CA 1.133 59.394 58.200 0.101 0.000 0.999 71 S CB -0.662 62.579 63.200 0.067 0.000 0.844 71 S HN 0.340 nan 8.310 nan 0.000 0.459 72 L N 1.703 122.965 121.223 0.066 0.000 2.046 72 L HA -0.023 4.318 4.340 0.001 0.000 0.208 72 L C 2.124 179.037 176.870 0.071 0.000 1.077 72 L CA 1.594 56.468 54.840 0.058 0.000 0.747 72 L CB -0.717 41.368 42.059 0.043 0.000 0.896 72 L HN 0.125 nan 8.230 nan 0.000 0.432 73 V N -0.323 119.642 119.914 0.086 0.000 2.358 73 V HA -0.259 3.862 4.120 0.001 0.000 0.246 73 V C 2.509 178.642 176.094 0.065 0.000 1.047 73 V CA 1.457 63.805 62.300 0.080 0.000 1.035 73 V CB -0.524 31.356 31.823 0.095 0.000 0.658 73 V HN 0.367 nan 8.190 nan 0.000 0.452 74 I N 0.554 121.164 120.570 0.066 0.000 2.315 74 I HA -0.173 3.997 4.170 0.001 0.000 0.248 74 I C 2.647 178.790 176.117 0.043 0.000 1.117 74 I CA 1.877 63.205 61.300 0.047 0.000 1.404 74 I CB -1.535 36.497 38.000 0.053 0.000 1.071 74 I HN 0.307 nan 8.210 nan 0.000 0.419 75 A N 0.620 123.470 122.820 0.050 0.000 1.930 75 A HA -0.113 4.208 4.320 0.001 0.000 0.217 75 A C 2.351 179.958 177.584 0.040 0.000 1.175 75 A CA 1.095 53.156 52.037 0.039 0.000 0.627 75 A CB -0.683 18.340 19.000 0.039 0.000 0.815 75 A HN 0.401 nan 8.150 nan 0.000 0.443 76 L N -0.786 120.483 121.223 0.076 0.000 2.217 76 L HA -0.049 4.291 4.340 0.001 0.000 0.211 76 L C 2.304 179.250 176.870 0.126 0.000 1.107 76 L CA 0.579 55.507 54.840 0.145 0.000 0.783 76 L CB -0.359 41.805 42.059 0.174 0.000 0.919 76 L HN 0.358 nan 8.230 nan 0.000 0.442 77 I N -0.300 120.308 120.570 0.062 0.000 2.202 77 I HA -0.288 3.883 4.170 0.001 0.000 0.242 77 I C 2.345 178.457 176.117 -0.007 0.000 1.091 77 I CA 1.273 62.587 61.300 0.025 0.000 1.368 77 I CB -0.118 37.874 38.000 -0.013 0.000 1.058 77 I HN 0.184 nan 8.210 nan 0.000 0.410 78 L N 0.087 121.304 121.223 -0.010 0.000 2.131 78 L HA -0.217 4.124 4.340 0.001 0.000 0.210 78 L C 2.362 179.206 176.870 -0.044 0.000 1.092 78 L CA 1.228 56.063 54.840 -0.009 0.000 0.759 78 L CB -0.346 41.732 42.059 0.031 0.000 0.903 78 L HN 0.301 nan 8.230 nan 0.000 0.435 79 L N -2.420 118.740 121.223 -0.106 0.000 2.202 79 L HA -0.105 4.236 4.340 0.001 0.000 0.205 79 L C 1.641 178.288 176.870 -0.372 0.000 1.083 79 L CA 1.200 55.859 54.840 -0.301 0.000 0.790 79 L CB -0.145 41.604 42.059 -0.516 0.000 0.942 79 L HN 0.254 nan 8.230 nan 0.000 0.452 80 Y N -1.469 118.832 120.300 0.002 0.000 2.432 80 Y HA 0.386 4.937 4.550 0.001 0.000 0.252 80 Y C 1.062 176.956 175.900 -0.010 0.000 1.097 80 Y CA -0.048 58.051 58.100 -0.001 0.000 1.250 80 Y CB 0.843 39.302 38.460 -0.001 0.000 1.245 80 Y HN -0.013 nan 8.280 nan 0.000 0.522 81 A N 0.541 123.426 122.820 0.107 0.000 3.045 81 A HA 0.156 4.476 4.320 0.001 0.000 0.244 81 A C -0.643 176.929 177.584 -0.021 0.000 0.917 81 A CA -0.509 51.553 52.037 0.043 0.000 1.075 81 A CB -0.371 18.650 19.000 0.034 0.000 1.202 81 A HN 0.197 nan 8.150 nan 0.000 0.486 82 N N 1.748 120.434 118.700 -0.024 0.000 2.440 82 N HA 0.071 4.812 4.740 0.001 0.000 0.265 82 N C -1.754 173.681 175.510 -0.126 0.000 1.239 82 N CA -0.476 52.532 53.050 -0.071 0.000 0.909 82 N CB 1.269 39.755 38.487 -0.002 0.000 1.066 82 N HN 0.158 nan 8.380 nan 0.000 0.474 83 P HA 0.106 nan 4.420 nan 0.000 0.251 83 P C 0.589 177.720 177.300 -0.281 0.000 1.223 83 P CA 0.560 63.467 63.100 -0.322 0.000 0.796 83 P CB 0.093 31.523 31.700 -0.450 0.000 1.068 84 F N 0.102 120.057 119.950 0.009 0.000 2.317 84 F HA -0.073 4.455 4.527 0.001 0.000 0.293 84 F C 2.389 178.195 175.800 0.011 0.000 1.085 84 F CA 0.425 58.430 58.000 0.009 0.000 1.390 84 F CB -0.901 38.103 39.000 0.008 0.000 1.077 84 F HN -0.281 nan 8.300 nan 0.000 0.517 85 V N -1.257 118.761 119.914 0.173 0.000 2.469 85 V HA -0.150 3.971 4.120 0.001 0.000 0.251 85 V C 2.151 178.290 176.094 0.076 0.000 1.064 85 V CA 2.122 64.487 62.300 0.108 0.000 1.066 85 V CB -1.768 30.100 31.823 0.074 0.000 0.667 85 V HN 0.331 nan 8.190 nan 0.000 0.461 86 G N 0.003 108.838 108.800 0.057 0.000 2.511 86 G HA2 0.026 3.986 3.960 0.001 0.000 0.217 86 G HA3 0.026 3.986 3.960 0.001 0.000 0.217 86 G C 1.464 176.392 174.900 0.046 0.000 1.133 86 G CA 0.642 45.765 45.100 0.039 0.000 0.792 86 G HN 0.546 nan 8.290 nan 0.000 0.539 87 L N 0.204 121.469 121.223 0.071 0.000 2.492 87 L HA 0.265 4.605 4.340 0.001 0.000 0.223 87 L C 0.710 177.618 176.870 0.063 0.000 1.132 87 L CA -0.154 54.729 54.840 0.072 0.000 0.850 87 L CB -0.167 41.959 42.059 0.111 0.000 0.966 87 L HN 0.081 nan 8.230 nan 0.000 0.454 88 L N 1.224 122.486 121.223 0.066 0.000 2.369 88 L HA 0.344 4.685 4.340 0.001 0.000 0.279 88 L C 0.931 177.823 176.870 0.036 0.000 1.108 88 L CA 0.173 55.043 54.840 0.050 0.000 0.852 88 L CB -0.163 41.930 42.059 0.056 0.000 1.169 88 L HN 0.273 nan 8.230 nan 0.000 0.452 89 G N 0.000 108.816 108.800 0.026 0.000 5.446 89 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 89 G HA3 0.000 3.961 3.960 0.001 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