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_m 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 -0.030 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.208 0.000 1.302 2 D N 2.887 123.307 120.400 0.033 0.000 2.387 2 D HA 0.355 4.995 4.640 -0.000 0.000 0.251 2 D C 0.705 177.059 176.300 0.091 0.000 1.141 2 D CA -0.684 53.354 54.000 0.064 0.000 0.987 2 D CB 0.906 41.756 40.800 0.083 0.000 1.116 2 D HN 0.694 nan 8.370 nan 0.000 0.491 3 M N 0.857 120.499 119.600 0.069 0.000 2.229 3 M HA 0.043 4.523 4.480 -0.000 0.000 0.264 3 M C 1.349 177.700 176.300 0.086 0.000 1.063 3 M CA 1.086 56.426 55.300 0.066 0.000 1.114 3 M CB -0.689 31.939 32.600 0.046 0.000 1.387 3 M HN 0.594 nan 8.290 nan 0.000 0.420 4 L N -0.544 120.731 121.223 0.087 0.000 2.046 4 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 4 L C 2.132 179.062 176.870 0.101 0.000 1.077 4 L CA 1.883 56.764 54.840 0.069 0.000 0.747 4 L CB -1.127 40.955 42.059 0.040 0.000 0.896 4 L HN 0.436 nan 8.230 nan 0.000 0.432 5 F N -0.413 119.537 119.950 -0.000 0.000 2.146 5 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 5 F C 2.323 178.120 175.800 -0.005 0.000 1.096 5 F CA 1.172 59.170 58.000 -0.004 0.000 1.275 5 F CB -0.061 38.936 39.000 -0.005 0.000 1.008 5 F HN 0.189 nan 8.300 nan 0.000 0.480 6 A N 0.230 123.216 122.820 0.276 0.000 1.877 6 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 6 A C 2.126 179.781 177.584 0.117 0.000 1.186 6 A CA 1.803 53.932 52.037 0.152 0.000 0.620 6 A CB -0.640 18.406 19.000 0.076 0.000 0.822 6 A HN 0.380 nan 8.150 nan 0.000 0.443 7 K N -0.961 119.497 120.400 0.097 0.000 2.097 7 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 7 K C 2.109 178.742 176.600 0.056 0.000 1.049 7 K CA 1.686 58.014 56.287 0.070 0.000 0.933 7 K CB -0.372 32.161 32.500 0.054 0.000 0.717 7 K HN 0.470 nan 8.250 nan 0.000 0.442 8 T N 0.900 115.483 114.554 0.050 0.000 2.708 8 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 8 T C 1.949 176.660 174.700 0.020 0.000 1.037 8 T CA 1.630 63.731 62.100 0.001 0.000 1.146 8 T CB -0.136 68.676 68.868 -0.092 0.000 0.865 8 T HN 0.233 nan 8.240 nan 0.000 0.435 9 V N -0.187 119.774 119.914 0.078 0.000 2.788 9 V HA 0.075 4.195 4.120 -0.000 0.000 0.251 9 V C 2.239 178.345 176.094 0.021 0.000 1.068 9 V CA 0.856 63.195 62.300 0.066 0.000 1.090 9 V CB -0.665 31.238 31.823 0.133 0.000 0.710 9 V HN 0.284 nan 8.190 nan 0.000 0.467 10 V N 0.294 120.220 119.914 0.020 0.000 2.379 10 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 10 V C 2.559 178.671 176.094 0.029 0.000 1.044 10 V CA 2.398 64.688 62.300 -0.016 0.000 1.036 10 V CB -0.242 31.589 31.823 0.013 0.000 0.664 10 V HN 0.532 nan 8.190 nan 0.000 0.453 11 L N -0.283 120.967 121.223 0.046 0.000 2.072 11 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 11 L C 2.702 179.584 176.870 0.020 0.000 1.079 11 L CA 1.412 56.279 54.840 0.044 0.000 0.752 11 L CB -0.780 41.296 42.059 0.027 0.000 0.906 11 L HN 0.355 nan 8.230 nan 0.000 0.436 12 A N 0.209 123.033 122.820 0.006 0.000 1.902 12 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 12 A C 2.513 180.096 177.584 -0.001 0.000 1.181 12 A CA 1.746 53.781 52.037 -0.003 0.000 0.623 12 A CB -0.653 18.342 19.000 -0.009 0.000 0.818 12 A HN 0.397 nan 8.150 nan 0.000 0.443 13 A N -0.775 122.042 122.820 -0.006 0.000 1.969 13 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 13 A C 2.391 179.980 177.584 0.010 0.000 1.169 13 A CA 1.915 53.942 52.037 -0.016 0.000 0.635 13 A CB -0.670 18.293 19.000 -0.060 0.000 0.810 13 A HN 0.439 nan 8.150 nan 0.000 0.445 14 S N -0.253 115.471 115.700 0.040 0.000 2.387 14 S HA 0.048 4.518 4.470 -0.000 0.000 0.226 14 S C 2.276 176.900 174.600 0.041 0.000 1.026 14 S CA 0.951 59.202 58.200 0.086 0.000 0.972 14 S CB -0.331 62.948 63.200 0.132 0.000 0.814 14 S HN 0.772 nan 8.310 nan 0.000 0.477 15 A N 1.189 124.018 122.820 0.015 0.000 1.877 15 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 15 A C 2.314 179.901 177.584 0.004 0.000 1.186 15 A CA 1.434 53.469 52.037 -0.003 0.000 0.620 15 A CB -0.912 18.080 19.000 -0.013 0.000 0.822 15 A HN 0.333 nan 8.150 nan 0.000 0.443 16 V N -0.036 119.882 119.914 0.006 0.000 2.343 16 V HA -0.183 3.936 4.120 -0.000 0.000 0.247 16 V C 2.808 178.912 176.094 0.015 0.000 1.051 16 V CA 1.998 64.302 62.300 0.007 0.000 1.036 16 V CB -1.406 30.418 31.823 0.003 0.000 0.654 16 V HN 0.620 nan 8.190 nan 0.000 0.451 17 G N -0.597 108.219 108.800 0.025 0.000 2.422 17 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 17 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 17 G C 1.740 176.664 174.900 0.039 0.000 1.146 17 G CA 1.031 46.154 45.100 0.038 0.000 0.769 17 G HN 0.607 nan 8.290 nan 0.000 0.547 18 A N 0.850 123.690 122.820 0.034 0.000 1.897 18 A HA 0.226 4.546 4.320 -0.000 0.000 0.215 18 A C 2.708 180.305 177.584 0.022 0.000 1.181 18 A CA 1.929 53.983 52.037 0.028 0.000 0.620 18 A CB -1.025 17.983 19.000 0.013 0.000 0.821 18 A HN 0.488 nan 8.150 nan 0.000 0.443 19 G N -0.931 107.878 108.800 0.015 0.000 2.440 19 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 19 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 19 G C 1.565 176.475 174.900 0.017 0.000 1.154 19 G CA 1.693 46.801 45.100 0.013 0.000 0.767 19 G HN 0.425 nan 8.290 nan 0.000 0.552 20 T N 1.590 116.155 114.554 0.019 0.000 2.777 20 T HA 0.049 4.399 4.350 -0.000 0.000 0.266 20 T C 2.806 177.522 174.700 0.025 0.000 1.040 20 T CA 1.393 63.505 62.100 0.020 0.000 1.141 20 T CB -0.342 68.537 68.868 0.020 0.000 0.868 20 T HN 0.371 nan 8.240 nan 0.000 0.444 21 A N 1.763 124.602 122.820 0.032 0.000 1.972 21 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 21 A C 2.150 179.756 177.584 0.036 0.000 1.169 21 A CA 1.209 53.269 52.037 0.039 0.000 0.635 21 A CB -0.524 18.504 19.000 0.047 0.000 0.810 21 A HN 0.318 nan 8.150 nan 0.000 0.446 22 M N -0.354 119.263 119.600 0.030 0.000 2.557 22 M HA 0.078 4.558 4.480 -0.000 0.000 0.259 22 M C 1.722 178.034 176.300 0.020 0.000 1.086 22 M CA 0.577 55.892 55.300 0.026 0.000 1.096 22 M CB -1.169 31.444 32.600 0.022 0.000 1.424 22 M HN 0.430 nan 8.290 nan 0.000 0.488 23 I N 0.291 120.873 120.570 0.020 0.000 2.567 23 I HA -0.238 3.932 4.170 -0.000 0.000 0.257 23 I C 2.395 178.521 176.117 0.016 0.000 1.184 23 I CA 0.827 62.136 61.300 0.016 0.000 1.451 23 I CB -0.568 37.442 38.000 0.016 0.000 1.089 23 I HN 0.213 nan 8.210 nan 0.000 0.441 24 A N 1.087 123.919 122.820 0.020 0.000 2.076 24 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 24 A C 2.411 180.000 177.584 0.008 0.000 1.160 24 A CA 1.647 53.695 52.037 0.019 0.000 0.653 24 A CB -1.233 17.785 19.000 0.031 0.000 0.801 24 A HN 0.476 nan 8.150 nan 0.000 0.455 25 G N 0.082 108.887 108.800 0.007 0.000 2.501 25 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 25 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 25 G C 1.388 176.288 174.900 0.001 0.000 1.114 25 G CA 0.992 46.093 45.100 0.001 0.000 0.757 25 G HN 0.541 nan 8.290 nan 0.000 0.559 26 I N 1.189 121.761 120.570 0.004 0.000 2.208 26 I HA -0.157 4.012 4.170 -0.000 0.000 0.245 26 I C 3.057 179.175 176.117 0.002 0.000 1.097 26 I CA 1.057 62.359 61.300 0.004 0.000 1.363 26 I CB -0.501 37.502 38.000 0.005 0.000 1.051 26 I HN 0.251 nan 8.210 nan 0.000 0.413 27 G N 1.707 110.507 108.800 -0.001 0.000 2.511 27 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 27 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 27 G C -0.569 174.328 174.900 -0.005 0.000 1.218 27 G CA 0.851 45.948 45.100 -0.004 0.000 0.788 27 G HN 0.294 nan 8.290 nan 0.000 0.560 28 P HA -0.043 nan 4.420 nan 0.000 0.218 28 P C 2.063 179.364 177.300 0.002 0.000 1.148 28 P CA 1.679 64.772 63.100 -0.012 0.000 0.822 28 P CB -0.439 31.245 31.700 -0.027 0.000 0.784 29 G N -0.309 108.493 108.800 0.003 0.000 2.421 29 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 29 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 29 G C 1.611 176.524 174.900 0.021 0.000 1.171 29 G CA 0.791 45.897 45.100 0.010 0.000 0.775 29 G HN 0.154 nan 8.290 nan 0.000 0.543 30 V N 1.497 121.423 119.914 0.021 0.000 2.270 30 V HA -0.042 4.078 4.120 -0.000 0.000 0.245 30 V C 3.162 179.289 176.094 0.055 0.000 1.043 30 V CA 2.105 64.424 62.300 0.032 0.000 1.014 30 V CB -1.176 30.656 31.823 0.015 0.000 0.645 30 V HN 0.431 nan 8.190 nan 0.000 0.447 31 G N -1.026 107.797 108.800 0.038 0.000 2.421 31 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 31 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 31 G C 1.508 176.469 174.900 0.103 0.000 1.171 31 G CA 0.854 45.988 45.100 0.056 0.000 0.775 31 G HN 0.563 nan 8.290 nan 0.000 0.543 32 Q N 0.011 119.848 119.800 0.062 0.000 2.167 32 Q HA 0.034 4.374 4.340 -0.000 0.000 0.202 32 Q C 2.798 178.830 176.000 0.054 0.000 0.970 32 Q CA 0.829 56.663 55.803 0.051 0.000 0.855 32 Q CB -0.251 28.500 28.738 0.022 0.000 0.911 32 Q HN 0.457 nan 8.270 nan 0.000 0.438 33 G N 0.163 109.000 108.800 0.062 0.000 2.418 33 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 33 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 33 G C 1.175 176.113 174.900 0.062 0.000 1.158 33 G CA 0.695 45.825 45.100 0.050 0.000 0.771 33 G HN 0.391 nan 8.290 nan 0.000 0.545 34 Y N 1.959 122.256 120.300 -0.005 0.000 2.145 34 Y HA 0.032 4.582 4.550 -0.000 0.000 0.286 34 Y C 2.899 178.796 175.900 -0.004 0.000 1.145 34 Y CA 1.526 59.623 58.100 -0.004 0.000 1.148 34 Y CB -0.371 38.087 38.460 -0.004 0.000 0.981 34 Y HN 0.236 nan 8.280 nan 0.000 0.507 35 A N 0.617 123.474 122.820 0.061 0.000 1.940 35 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 35 A C 2.391 179.916 177.584 -0.099 0.000 1.176 35 A CA 1.887 53.908 52.037 -0.026 0.000 0.631 35 A CB -1.476 17.559 19.000 0.060 0.000 0.814 35 A HN 0.642 nan 8.150 nan 0.000 0.446 36 A N -0.502 122.278 122.820 -0.067 0.000 1.898 36 A HA 0.157 4.477 4.320 -0.000 0.000 0.216 36 A C 2.406 179.930 177.584 -0.101 0.000 1.181 36 A CA 1.813 53.812 52.037 -0.063 0.000 0.620 36 A CB -1.339 17.641 19.000 -0.034 0.000 0.819 36 A HN 0.714 nan 8.150 nan 0.000 0.442 37 G N -0.138 108.573 108.800 -0.148 0.000 2.418 37 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 37 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 37 G C 1.579 176.356 174.900 -0.205 0.000 1.158 37 G CA 1.058 46.057 45.100 -0.169 0.000 0.771 37 G HN 0.410 nan 8.290 nan 0.000 0.545 38 K N 0.946 121.164 120.400 -0.304 0.000 2.155 38 K HA 0.136 4.456 4.320 -0.000 0.000 0.203 38 K C 2.791 179.312 176.600 -0.132 0.000 1.052 38 K CA 1.030 57.169 56.287 -0.247 0.000 0.948 38 K CB -0.636 31.682 32.500 -0.303 0.000 0.728 38 K HN 0.277 nan 8.250 nan 0.000 0.448 39 A N 1.104 123.859 122.820 -0.109 0.000 1.930 39 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 39 A C 2.492 180.043 177.584 -0.056 0.000 1.175 39 A CA 1.272 53.270 52.037 -0.066 0.000 0.627 39 A CB -0.567 18.402 19.000 -0.050 0.000 0.815 39 A HN 0.042 nan 8.150 nan 0.000 0.443 40 V N 0.065 119.941 119.914 -0.064 0.000 2.343 40 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 40 V C 2.528 178.594 176.094 -0.046 0.000 1.051 40 V CA 2.304 64.574 62.300 -0.049 0.000 1.036 40 V CB -0.621 31.172 31.823 -0.050 0.000 0.654 40 V HN 0.793 nan 8.190 nan 0.000 0.451 41 E N -0.305 119.859 120.200 -0.059 0.000 2.150 41 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 41 E C 2.250 178.827 176.600 -0.039 0.000 0.985 41 E CA 1.449 57.819 56.400 -0.050 0.000 0.814 41 E CB -0.010 29.652 29.700 -0.063 0.000 0.752 41 E HN 0.565 nan 8.360 nan 0.000 0.466 42 S N -0.202 115.473 115.700 -0.042 0.000 2.425 42 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 42 S C 2.005 176.591 174.600 -0.024 0.000 1.024 42 S CA 0.853 59.034 58.200 -0.031 0.000 0.951 42 S CB 0.318 63.499 63.200 -0.032 0.000 0.796 42 S HN 0.419 nan 8.310 nan 0.000 0.498 43 V N 0.144 120.043 119.914 -0.025 0.000 2.871 43 V HA 0.159 4.279 4.120 -0.000 0.000 0.256 43 V C 2.160 178.244 176.094 -0.017 0.000 1.082 43 V CA 1.197 63.486 62.300 -0.019 0.000 1.105 43 V CB -1.234 30.578 31.823 -0.019 0.000 0.713 43 V HN 0.362 nan 8.190 nan 0.000 0.473 44 A N 0.839 123.648 122.820 -0.019 0.000 1.898 44 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 44 A C 2.422 179.998 177.584 -0.013 0.000 1.181 44 A CA 1.650 53.677 52.037 -0.016 0.000 0.620 44 A CB -0.454 18.536 19.000 -0.017 0.000 0.819 44 A HN 0.536 nan 8.150 nan 0.000 0.442 45 R N -0.731 119.760 120.500 -0.014 0.000 2.276 45 R HA 0.073 4.413 4.340 -0.000 0.000 0.196 45 R C -0.290 176.004 176.300 -0.010 0.000 0.961 45 R CA 0.592 56.685 56.100 -0.012 0.000 1.024 45 R CB 0.255 30.547 30.300 -0.012 0.000 0.940 45 R HN 0.558 nan 8.270 nan 0.000 0.480 46 Q N -0.682 119.112 119.800 -0.011 0.000 3.557 46 Q HA 0.189 4.529 4.340 -0.000 0.000 0.264 46 Q C -2.519 173.476 176.000 -0.009 0.000 0.850 46 Q CA -1.516 54.282 55.803 -0.009 0.000 0.833 46 Q CB 1.518 30.251 28.738 -0.009 0.000 1.505 46 Q HN -0.028 nan 8.270 nan 0.000 0.402 47 P HA -0.219 nan 4.420 nan 0.000 0.220 47 P C 0.619 177.915 177.300 -0.007 0.000 1.144 47 P CA 1.555 64.650 63.100 -0.008 0.000 0.800 47 P CB 0.355 32.051 31.700 -0.007 0.000 0.772 48 E N -0.358 119.839 120.200 -0.006 0.000 2.358 48 E HA 0.056 4.406 4.350 -0.000 0.000 0.195 48 E C 1.588 178.185 176.600 -0.005 0.000 1.010 48 E CA 0.857 57.254 56.400 -0.005 0.000 0.856 48 E CB -0.939 28.759 29.700 -0.004 0.000 0.795 48 E HN 0.157 nan 8.360 nan 0.000 0.504 49 A N 1.061 123.877 122.820 -0.006 0.000 2.462 49 A HA 0.153 4.473 4.320 -0.000 0.000 0.261 49 A C 1.648 179.228 177.584 -0.007 0.000 1.323 49 A CA -0.145 51.888 52.037 -0.006 0.000 0.913 49 A CB -0.342 18.654 19.000 -0.006 0.000 1.028 49 A HN 0.107 nan 8.150 nan 0.000 0.511 50 K N 0.213 120.609 120.400 -0.008 0.000 2.063 50 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 50 K C 1.953 178.548 176.600 -0.008 0.000 1.048 50 K CA 1.677 57.959 56.287 -0.009 0.000 0.928 50 K CB -0.404 32.091 32.500 -0.008 0.000 0.713 50 K HN 0.418 nan 8.250 nan 0.000 0.442 51 G N 1.012 109.809 108.800 -0.006 0.000 2.459 51 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 51 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 51 G C 1.073 175.970 174.900 -0.005 0.000 1.183 51 G CA 1.181 46.278 45.100 -0.005 0.000 0.776 51 G HN 0.332 nan 8.290 nan 0.000 0.552 52 D N 0.376 120.773 120.400 -0.004 0.000 2.144 52 D HA -0.037 4.603 4.640 -0.000 0.000 0.199 52 D C 2.539 178.836 176.300 -0.005 0.000 0.984 52 D CA 0.336 54.334 54.000 -0.004 0.000 0.834 52 D CB -0.122 40.677 40.800 -0.003 0.000 0.955 52 D HN 0.366 nan 8.370 nan 0.000 0.465 53 I N 0.425 120.990 120.570 -0.008 0.000 2.179 53 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 53 I C 2.312 178.422 176.117 -0.011 0.000 1.088 53 I CA 0.853 62.147 61.300 -0.011 0.000 1.357 53 I CB -0.019 37.973 38.000 -0.015 0.000 1.051 53 I HN -0.039 nan 8.210 nan 0.000 0.409 54 I N 0.037 120.601 120.570 -0.010 0.000 2.406 54 I HA -0.214 3.956 4.170 -0.000 0.000 0.249 54 I C 2.708 178.822 176.117 -0.007 0.000 1.122 54 I CA 1.267 62.561 61.300 -0.010 0.000 1.431 54 I CB -0.203 37.791 38.000 -0.009 0.000 1.087 54 I HN 0.292 nan 8.210 nan 0.000 0.424 55 S N -0.280 115.418 115.700 -0.005 0.000 2.387 55 S HA -0.140 4.329 4.470 -0.000 0.000 0.226 55 S C 1.949 176.548 174.600 -0.001 0.000 1.026 55 S CA 1.603 59.801 58.200 -0.003 0.000 0.972 55 S CB -0.673 62.526 63.200 -0.002 0.000 0.814 55 S HN 0.317 nan 8.310 nan 0.000 0.477 56 T N 2.166 116.719 114.554 -0.001 0.000 2.857 56 T HA 0.094 4.444 4.350 -0.000 0.000 0.266 56 T C 1.713 176.415 174.700 0.002 0.000 1.048 56 T CA 1.363 63.464 62.100 0.002 0.000 1.139 56 T CB -0.369 68.501 68.868 0.002 0.000 0.874 56 T HN 0.451 nan 8.240 nan 0.000 0.455 57 M N 0.911 120.509 119.600 -0.002 0.000 2.117 57 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 57 M C 2.110 178.410 176.300 0.000 0.000 1.065 57 M CA 1.572 56.871 55.300 -0.003 0.000 1.114 57 M CB -0.244 32.350 32.600 -0.011 0.000 1.361 57 M HN 0.081 nan 8.290 nan 0.000 0.408 58 V N 0.793 120.705 119.914 -0.002 0.000 2.358 58 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 58 V C 2.410 178.504 176.094 -0.001 0.000 1.047 58 V CA 1.540 63.839 62.300 -0.002 0.000 1.035 58 V CB -0.689 31.132 31.823 -0.004 0.000 0.658 58 V HN 0.561 nan 8.190 nan 0.000 0.452 59 L N 0.373 121.597 121.223 0.001 0.000 1.994 59 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 59 L C 2.417 179.289 176.870 0.004 0.000 1.071 59 L CA 2.305 57.147 54.840 0.002 0.000 0.745 59 L CB -0.962 41.100 42.059 0.004 0.000 0.892 59 L HN 0.449 nan 8.230 nan 0.000 0.431 60 G N -1.388 107.417 108.800 0.008 0.000 2.422 60 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 60 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 60 G C 1.406 176.313 174.900 0.011 0.000 1.140 60 G CA 0.360 45.468 45.100 0.013 0.000 0.775 60 G HN 0.474 nan 8.290 nan 0.000 0.545 61 Q N 0.022 119.827 119.800 0.008 0.000 2.123 61 Q HA 0.086 4.426 4.340 -0.000 0.000 0.199 61 Q C 3.029 179.023 176.000 -0.009 0.000 0.966 61 Q CA 0.961 56.766 55.803 0.004 0.000 0.845 61 Q CB -0.198 28.542 28.738 0.003 0.000 0.907 61 Q HN 0.466 nan 8.270 nan 0.000 0.439 62 A N 0.429 123.242 122.820 -0.011 0.000 1.883 62 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 62 A C 2.318 179.884 177.584 -0.029 0.000 1.186 62 A CA 1.455 53.480 52.037 -0.019 0.000 0.624 62 A CB -0.810 18.183 19.000 -0.012 0.000 0.822 62 A HN 0.216 nan 8.150 nan 0.000 0.444 63 V N -0.199 119.704 119.914 -0.018 0.000 2.332 63 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 63 V C 2.961 179.031 176.094 -0.039 0.000 1.055 63 V CA 1.972 64.259 62.300 -0.021 0.000 1.038 63 V CB -1.130 30.690 31.823 -0.004 0.000 0.651 63 V HN 0.618 nan 8.190 nan 0.000 0.450 64 A N -0.391 122.412 122.820 -0.029 0.000 2.172 64 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 64 A C 2.110 179.657 177.584 -0.062 0.000 1.154 64 A CA 1.586 53.602 52.037 -0.034 0.000 0.701 64 A CB -0.379 18.615 19.000 -0.009 0.000 0.789 64 A HN 0.583 nan 8.150 nan 0.000 0.465 65 E N 0.527 120.683 120.200 -0.075 0.000 2.299 65 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 65 E C 2.041 178.533 176.600 -0.179 0.000 0.998 65 E CA 1.163 57.507 56.400 -0.094 0.000 0.851 65 E CB -0.280 29.379 29.700 -0.069 0.000 0.795 65 E HN 0.639 nan 8.360 nan 0.000 0.492 66 S N -0.615 114.937 115.700 -0.246 0.000 2.370 66 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 66 S C 2.169 176.207 174.600 -0.937 0.000 1.033 66 S CA 1.890 59.782 58.200 -0.513 0.000 1.011 66 S CB -1.343 61.593 63.200 -0.441 0.000 0.852 66 S HN 0.437 nan 8.310 nan 0.000 0.457 67 T N -1.567 112.633 114.554 -0.590 0.000 2.995 67 T HA 0.218 4.568 4.350 -0.000 0.000 0.269 67 T C 1.956 176.551 174.700 -0.174 0.000 1.091 67 T CA 0.908 62.780 62.100 -0.379 0.000 1.128 67 T CB -0.994 67.842 68.868 -0.054 0.000 0.891 67 T HN 0.489 nan 8.240 nan 0.000 0.492 68 G N 2.004 110.705 108.800 -0.164 0.000 2.402 68 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.216 68 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.216 68 G C 1.439 176.297 174.900 -0.071 0.000 1.162 68 G CA 0.636 45.687 45.100 -0.081 0.000 0.777 68 G HN 0.455 nan 8.290 nan 0.000 0.539 69 I N 0.216 120.700 120.570 -0.143 0.000 2.315 69 I HA -0.054 4.116 4.170 -0.000 0.000 0.248 69 I C 2.491 178.638 176.117 0.050 0.000 1.117 69 I CA 0.464 61.722 61.300 -0.069 0.000 1.404 69 I CB -1.241 36.697 38.000 -0.102 0.000 1.071 69 I HN 0.135 nan 8.210 nan 0.000 0.419 70 Y N 1.260 121.568 120.300 0.012 0.000 2.145 70 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 70 Y C 3.010 178.919 175.900 0.014 0.000 1.145 70 Y CA 0.847 58.954 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 0.091 nan 8.280 nan 0.000 0.507 71 S N -0.034 115.768 115.700 0.171 0.000 2.382 71 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 71 S C 2.094 176.741 174.600 0.078 0.000 1.027 71 S CA 1.118 59.380 58.200 0.103 0.000 0.991 71 S CB -0.648 62.594 63.200 0.069 0.000 0.823 71 S HN 0.337 nan 8.310 nan 0.000 0.469 72 L N 1.652 122.916 121.223 0.068 0.000 2.083 72 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 72 L C 2.109 179.022 176.870 0.071 0.000 1.083 72 L CA 1.567 56.442 54.840 0.059 0.000 0.752 72 L CB -0.688 41.397 42.059 0.044 0.000 0.899 72 L HN 0.122 nan 8.230 nan 0.000 0.433 73 V N -0.359 119.607 119.914 0.086 0.000 2.427 73 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 73 V C 2.502 178.635 176.094 0.065 0.000 1.051 73 V CA 1.384 63.732 62.300 0.080 0.000 1.048 73 V CB -0.482 31.398 31.823 0.095 0.000 0.666 73 V HN 0.357 nan 8.190 nan 0.000 0.456 74 I N 0.582 121.192 120.570 0.066 0.000 2.252 74 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 74 I C 2.668 178.811 176.117 0.044 0.000 1.102 74 I CA 1.876 63.205 61.300 0.047 0.000 1.385 74 I CB -1.551 36.480 38.000 0.053 0.000 1.064 74 I HN 0.304 nan 8.210 nan 0.000 0.414 75 A N 0.712 123.563 122.820 0.051 0.000 1.930 75 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 75 A C 2.355 179.964 177.584 0.041 0.000 1.175 75 A CA 1.166 53.228 52.037 0.041 0.000 0.627 75 A CB -0.736 18.288 19.000 0.040 0.000 0.815 75 A HN 0.403 nan 8.150 nan 0.000 0.443 76 L N -0.784 120.485 121.223 0.078 0.000 2.217 76 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 76 L C 2.314 179.261 176.870 0.129 0.000 1.107 76 L CA 0.575 55.503 54.840 0.147 0.000 0.783 76 L CB -0.361 41.802 42.059 0.173 0.000 0.919 76 L HN 0.370 nan 8.230 nan 0.000 0.442 77 I N -0.305 120.303 120.570 0.064 0.000 2.233 77 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 77 I C 2.345 178.458 176.117 -0.005 0.000 1.093 77 I CA 1.254 62.570 61.300 0.026 0.000 1.380 77 I CB -0.128 37.865 38.000 -0.012 0.000 1.067 77 I HN 0.177 nan 8.210 nan 0.000 0.413 78 L N 0.137 121.355 121.223 -0.009 0.000 2.127 78 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 78 L C 2.358 179.202 176.870 -0.042 0.000 1.089 78 L CA 1.249 56.085 54.840 -0.007 0.000 0.757 78 L CB -0.377 41.702 42.059 0.034 0.000 0.899 78 L HN 0.313 nan 8.230 nan 0.000 0.434 79 L N -2.474 118.687 121.223 -0.103 0.000 2.249 79 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 79 L C 1.591 178.235 176.870 -0.377 0.000 1.090 79 L CA 1.150 55.809 54.840 -0.302 0.000 0.802 79 L CB -0.103 41.647 42.059 -0.514 0.000 0.947 79 L HN 0.255 nan 8.230 nan 0.000 0.453 80 Y N -1.542 118.759 120.300 0.003 0.000 2.448 80 Y HA 0.386 4.936 4.550 -0.000 0.000 0.257 80 Y C 1.031 176.926 175.900 -0.009 0.000 1.089 80 Y CA -0.043 58.056 58.100 -0.001 0.000 1.245 80 Y CB 0.886 39.346 38.460 -0.000 0.000 1.282 80 Y HN -0.017 nan 8.280 nan 0.000 0.529 81 A N 0.500 123.383 122.820 0.106 0.000 3.045 81 A HA 0.149 4.469 4.320 -0.000 0.000 0.244 81 A C -0.648 176.924 177.584 -0.020 0.000 0.917 81 A CA -0.501 51.562 52.037 0.043 0.000 1.075 81 A CB -0.358 18.663 19.000 0.035 0.000 1.202 81 A HN 0.199 nan 8.150 nan 0.000 0.486 82 N N 1.714 120.401 118.700 -0.022 0.000 2.440 82 N HA 0.071 4.811 4.740 -0.000 0.000 0.265 82 N C -1.758 173.677 175.510 -0.124 0.000 1.239 82 N CA -0.439 52.570 53.050 -0.068 0.000 0.909 82 N CB 1.265 39.752 38.487 0.001 0.000 1.066 82 N HN 0.148 nan 8.380 nan 0.000 0.474 83 P HA 0.109 nan 4.420 nan 0.000 0.251 83 P C 0.582 177.712 177.300 -0.284 0.000 1.223 83 P CA 0.553 63.459 63.100 -0.323 0.000 0.796 83 P CB 0.100 31.527 31.700 -0.455 0.000 1.068 84 F N 0.112 120.067 119.950 0.009 0.000 2.317 84 F HA -0.074 4.453 4.527 -0.000 0.000 0.293 84 F C 2.387 178.193 175.800 0.011 0.000 1.085 84 F CA 0.445 58.450 58.000 0.009 0.000 1.390 84 F CB -0.910 38.094 39.000 0.008 0.000 1.077 84 F HN -0.281 nan 8.300 nan 0.000 0.517 85 V N -1.263 118.756 119.914 0.175 0.000 2.469 85 V HA -0.146 3.974 4.120 -0.000 0.000 0.251 85 V C 2.156 178.296 176.094 0.076 0.000 1.064 85 V CA 2.115 64.481 62.300 0.109 0.000 1.066 85 V CB -1.766 30.102 31.823 0.075 0.000 0.667 85 V HN 0.330 nan 8.190 nan 0.000 0.461 86 G N 0.071 108.905 108.800 0.057 0.000 2.511 86 G HA2 0.011 3.971 3.960 -0.000 0.000 0.217 86 G HA3 0.011 3.971 3.960 -0.000 0.000 0.217 86 G C 1.465 176.393 174.900 0.046 0.000 1.133 86 G CA 0.673 45.796 45.100 0.038 0.000 0.792 86 G HN 0.549 nan 8.290 nan 0.000 0.539 87 L N 0.198 121.464 121.223 0.071 0.000 2.492 87 L HA 0.270 4.610 4.340 -0.000 0.000 0.223 87 L C 0.685 177.593 176.870 0.064 0.000 1.132 87 L CA -0.175 54.708 54.840 0.072 0.000 0.850 87 L CB -0.181 41.945 42.059 0.111 0.000 0.966 87 L HN 0.083 nan 8.230 nan 0.000 0.454 88 L N 0.835 122.097 121.223 0.066 0.000 2.360 88 L HA 0.373 4.713 4.340 -0.000 0.000 0.276 88 L C 1.043 177.934 176.870 0.036 0.000 1.121 88 L CA 0.110 54.980 54.840 0.050 0.000 0.845 88 L CB 0.178 42.271 42.059 0.056 0.000 1.143 88 L HN 0.252 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 3.960 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