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_n 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 0.000 176.279 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.223 55.300 -0.129 0.000 0.988 1 M CB 0.000 32.472 32.600 -0.213 0.000 1.302 2 D N 2.943 123.360 120.400 0.028 0.000 2.348 2 D HA 0.356 4.996 4.640 -0.000 0.000 0.249 2 D C 0.719 177.072 176.300 0.088 0.000 1.110 2 D CA -0.692 53.345 54.000 0.062 0.000 0.967 2 D CB 0.916 41.764 40.800 0.081 0.000 1.139 2 D HN 0.695 nan 8.370 nan 0.000 0.466 3 M N 0.912 120.553 119.600 0.068 0.000 2.229 3 M HA 0.029 4.509 4.480 -0.000 0.000 0.264 3 M C 1.351 177.703 176.300 0.085 0.000 1.063 3 M CA 1.138 56.477 55.300 0.066 0.000 1.114 3 M CB -0.698 31.929 32.600 0.045 0.000 1.387 3 M HN 0.601 nan 8.290 nan 0.000 0.420 4 L N -0.597 120.679 121.223 0.088 0.000 2.093 4 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 4 L C 2.125 179.057 176.870 0.104 0.000 1.085 4 L CA 1.842 56.725 54.840 0.071 0.000 0.755 4 L CB -1.098 40.986 42.059 0.041 0.000 0.904 4 L HN 0.431 nan 8.230 nan 0.000 0.435 5 F N -0.331 119.619 119.950 -0.000 0.000 2.146 5 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 5 F C 2.339 178.136 175.800 -0.005 0.000 1.096 5 F CA 1.204 59.202 58.000 -0.003 0.000 1.275 5 F CB -0.077 38.921 39.000 -0.005 0.000 1.008 5 F HN 0.191 nan 8.300 nan 0.000 0.480 6 A N 0.243 123.230 122.820 0.278 0.000 1.877 6 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 6 A C 2.129 179.784 177.584 0.117 0.000 1.186 6 A CA 1.885 54.013 52.037 0.151 0.000 0.620 6 A CB -0.660 18.385 19.000 0.075 0.000 0.822 6 A HN 0.392 nan 8.150 nan 0.000 0.443 7 K N -1.003 119.455 120.400 0.097 0.000 2.097 7 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 7 K C 2.115 178.749 176.600 0.056 0.000 1.049 7 K CA 1.662 57.991 56.287 0.070 0.000 0.933 7 K CB -0.365 32.167 32.500 0.054 0.000 0.717 7 K HN 0.478 nan 8.250 nan 0.000 0.442 8 T N 0.936 115.520 114.554 0.050 0.000 2.708 8 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 8 T C 1.967 176.678 174.700 0.019 0.000 1.037 8 T CA 1.656 63.756 62.100 0.000 0.000 1.146 8 T CB -0.166 68.647 68.868 -0.093 0.000 0.865 8 T HN 0.233 nan 8.240 nan 0.000 0.435 9 V N -0.159 119.801 119.914 0.077 0.000 2.788 9 V HA 0.058 4.178 4.120 -0.000 0.000 0.251 9 V C 2.267 178.375 176.094 0.022 0.000 1.068 9 V CA 0.895 63.234 62.300 0.065 0.000 1.090 9 V CB -0.726 31.177 31.823 0.132 0.000 0.710 9 V HN 0.288 nan 8.190 nan 0.000 0.467 10 V N 0.307 120.234 119.914 0.022 0.000 2.358 10 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 10 V C 2.571 178.684 176.094 0.032 0.000 1.047 10 V CA 2.432 64.725 62.300 -0.012 0.000 1.035 10 V CB -0.278 31.554 31.823 0.016 0.000 0.658 10 V HN 0.534 nan 8.190 nan 0.000 0.452 11 L N -0.328 120.923 121.223 0.047 0.000 2.072 11 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 11 L C 2.702 179.584 176.870 0.021 0.000 1.079 11 L CA 1.377 56.244 54.840 0.045 0.000 0.752 11 L CB -0.776 41.300 42.059 0.028 0.000 0.906 11 L HN 0.349 nan 8.230 nan 0.000 0.436 12 A N 0.203 123.027 122.820 0.007 0.000 1.933 12 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 12 A C 2.486 180.070 177.584 -0.001 0.000 1.175 12 A CA 1.767 53.802 52.037 -0.003 0.000 0.628 12 A CB -0.613 18.381 19.000 -0.009 0.000 0.814 12 A HN 0.402 nan 8.150 nan 0.000 0.444 13 A N -0.966 121.851 122.820 -0.004 0.000 2.014 13 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 13 A C 2.364 179.955 177.584 0.012 0.000 1.163 13 A CA 1.766 53.794 52.037 -0.014 0.000 0.652 13 A CB -0.589 18.377 19.000 -0.056 0.000 0.808 13 A HN 0.424 nan 8.150 nan 0.000 0.449 14 S N -0.275 115.451 115.700 0.042 0.000 2.406 14 S HA 0.062 4.532 4.470 -0.000 0.000 0.228 14 S C 2.257 176.882 174.600 0.041 0.000 1.020 14 S CA 0.921 59.173 58.200 0.087 0.000 0.965 14 S CB -0.274 63.006 63.200 0.134 0.000 0.798 14 S HN 0.758 nan 8.310 nan 0.000 0.488 15 A N 1.109 123.938 122.820 0.015 0.000 1.873 15 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 15 A C 2.295 179.881 177.584 0.004 0.000 1.186 15 A CA 1.335 53.370 52.037 -0.003 0.000 0.616 15 A CB -0.869 18.123 19.000 -0.013 0.000 0.823 15 A HN 0.331 nan 8.150 nan 0.000 0.442 16 V N 0.001 119.919 119.914 0.006 0.000 2.343 16 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 16 V C 2.808 178.911 176.094 0.016 0.000 1.051 16 V CA 1.983 64.287 62.300 0.007 0.000 1.036 16 V CB -1.402 30.423 31.823 0.003 0.000 0.654 16 V HN 0.616 nan 8.190 nan 0.000 0.451 17 G N -0.553 108.262 108.800 0.026 0.000 2.418 17 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 17 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 17 G C 1.750 176.673 174.900 0.039 0.000 1.158 17 G CA 1.044 46.168 45.100 0.039 0.000 0.771 17 G HN 0.606 nan 8.290 nan 0.000 0.545 18 A N 0.836 123.676 122.820 0.033 0.000 1.898 18 A HA 0.215 4.535 4.320 -0.000 0.000 0.216 18 A C 2.710 180.307 177.584 0.021 0.000 1.181 18 A CA 1.974 54.027 52.037 0.027 0.000 0.620 18 A CB -1.029 17.978 19.000 0.011 0.000 0.819 18 A HN 0.497 nan 8.150 nan 0.000 0.442 19 G N -1.081 107.728 108.800 0.015 0.000 2.422 19 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 19 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 19 G C 1.550 176.460 174.900 0.016 0.000 1.146 19 G CA 1.647 46.755 45.100 0.013 0.000 0.769 19 G HN 0.426 nan 8.290 nan 0.000 0.547 20 T N 1.609 116.174 114.554 0.018 0.000 2.777 20 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 20 T C 2.802 177.517 174.700 0.025 0.000 1.040 20 T CA 1.361 63.473 62.100 0.020 0.000 1.141 20 T CB -0.324 68.556 68.868 0.020 0.000 0.868 20 T HN 0.364 nan 8.240 nan 0.000 0.444 21 A N 1.652 124.491 122.820 0.031 0.000 1.972 21 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 21 A C 2.131 179.736 177.584 0.035 0.000 1.169 21 A CA 1.184 53.244 52.037 0.038 0.000 0.635 21 A CB -0.510 18.518 19.000 0.046 0.000 0.810 21 A HN 0.310 nan 8.150 nan 0.000 0.446 22 M N -0.378 119.239 119.600 0.029 0.000 2.557 22 M HA 0.105 4.585 4.480 -0.000 0.000 0.259 22 M C 1.699 178.011 176.300 0.019 0.000 1.086 22 M CA 0.505 55.819 55.300 0.024 0.000 1.096 22 M CB -1.134 31.479 32.600 0.021 0.000 1.424 22 M HN 0.429 nan 8.290 nan 0.000 0.488 23 I N 0.217 120.799 120.570 0.019 0.000 2.567 23 I HA -0.237 3.933 4.170 -0.000 0.000 0.257 23 I C 2.351 178.477 176.117 0.015 0.000 1.184 23 I CA 0.816 62.126 61.300 0.015 0.000 1.451 23 I CB -0.549 37.460 38.000 0.015 0.000 1.089 23 I HN 0.206 nan 8.210 nan 0.000 0.441 24 A N 1.040 123.872 122.820 0.019 0.000 2.076 24 A HA -0.125 4.194 4.320 -0.000 0.000 0.220 24 A C 2.401 179.989 177.584 0.006 0.000 1.160 24 A CA 1.606 53.653 52.037 0.017 0.000 0.653 24 A CB -1.188 17.829 19.000 0.028 0.000 0.801 24 A HN 0.474 nan 8.150 nan 0.000 0.455 25 G N 0.085 108.889 108.800 0.006 0.000 2.498 25 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 25 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 25 G C 1.384 176.284 174.900 -0.000 0.000 1.119 25 G CA 0.957 46.056 45.100 -0.000 0.000 0.766 25 G HN 0.536 nan 8.290 nan 0.000 0.552 26 I N 1.228 121.800 120.570 0.003 0.000 2.208 26 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 26 I C 3.042 179.160 176.117 0.001 0.000 1.097 26 I CA 1.067 62.369 61.300 0.004 0.000 1.363 26 I CB -0.495 37.508 38.000 0.005 0.000 1.051 26 I HN 0.252 nan 8.210 nan 0.000 0.413 27 G N 1.719 110.518 108.800 -0.002 0.000 2.511 27 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 27 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 27 G C -0.564 174.333 174.900 -0.006 0.000 1.218 27 G CA 0.805 45.902 45.100 -0.005 0.000 0.788 27 G HN 0.296 nan 8.290 nan 0.000 0.560 28 P HA -0.042 nan 4.420 nan 0.000 0.218 28 P C 2.056 179.357 177.300 0.001 0.000 1.148 28 P CA 1.662 64.754 63.100 -0.013 0.000 0.822 28 P CB -0.426 31.257 31.700 -0.028 0.000 0.784 29 G N -0.303 108.499 108.800 0.003 0.000 2.421 29 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.216 29 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.216 29 G C 1.609 176.521 174.900 0.021 0.000 1.171 29 G CA 0.782 45.888 45.100 0.010 0.000 0.775 29 G HN 0.152 nan 8.290 nan 0.000 0.543 30 V N 1.489 121.415 119.914 0.021 0.000 2.244 30 V HA -0.045 4.075 4.120 -0.000 0.000 0.244 30 V C 3.159 179.287 176.094 0.056 0.000 1.042 30 V CA 2.128 64.447 62.300 0.032 0.000 1.006 30 V CB -1.176 30.655 31.823 0.015 0.000 0.641 30 V HN 0.431 nan 8.190 nan 0.000 0.446 31 G N -1.193 107.630 108.800 0.039 0.000 2.418 31 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 31 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 31 G C 1.516 176.478 174.900 0.103 0.000 1.158 31 G CA 0.780 45.914 45.100 0.058 0.000 0.771 31 G HN 0.560 nan 8.290 nan 0.000 0.545 32 Q N -0.031 119.806 119.800 0.062 0.000 2.172 32 Q HA 0.044 4.384 4.340 -0.000 0.000 0.200 32 Q C 2.814 178.845 176.000 0.053 0.000 0.964 32 Q CA 0.786 56.619 55.803 0.050 0.000 0.855 32 Q CB -0.231 28.520 28.738 0.021 0.000 0.918 32 Q HN 0.452 nan 8.270 nan 0.000 0.444 33 G N 0.236 109.072 108.800 0.060 0.000 2.418 33 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 33 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 33 G C 1.179 176.115 174.900 0.060 0.000 1.158 33 G CA 0.766 45.895 45.100 0.049 0.000 0.771 33 G HN 0.386 nan 8.290 nan 0.000 0.545 34 Y N 2.005 122.302 120.300 -0.005 0.000 2.145 34 Y HA -0.013 4.536 4.550 -0.000 0.000 0.286 34 Y C 2.914 178.811 175.900 -0.004 0.000 1.145 34 Y CA 1.576 59.674 58.100 -0.004 0.000 1.148 34 Y CB -0.402 38.056 38.460 -0.004 0.000 0.981 34 Y HN 0.244 nan 8.280 nan 0.000 0.507 35 A N 0.568 123.421 122.820 0.054 0.000 1.940 35 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 35 A C 2.407 179.928 177.584 -0.104 0.000 1.176 35 A CA 1.918 53.936 52.037 -0.031 0.000 0.631 35 A CB -1.502 17.531 19.000 0.055 0.000 0.814 35 A HN 0.638 nan 8.150 nan 0.000 0.446 36 A N -0.523 122.256 122.820 -0.069 0.000 1.933 36 A HA 0.140 4.460 4.320 -0.000 0.000 0.218 36 A C 2.389 179.912 177.584 -0.102 0.000 1.175 36 A CA 1.854 53.852 52.037 -0.065 0.000 0.628 36 A CB -1.304 17.676 19.000 -0.034 0.000 0.814 36 A HN 0.711 nan 8.150 nan 0.000 0.444 37 G N -0.211 108.497 108.800 -0.152 0.000 2.418 37 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 37 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 37 G C 1.573 176.349 174.900 -0.207 0.000 1.158 37 G CA 0.986 45.983 45.100 -0.171 0.000 0.771 37 G HN 0.408 nan 8.290 nan 0.000 0.545 38 K N 0.994 121.209 120.400 -0.308 0.000 2.148 38 K HA 0.127 4.447 4.320 -0.000 0.000 0.204 38 K C 2.775 179.295 176.600 -0.133 0.000 1.050 38 K CA 1.037 57.175 56.287 -0.248 0.000 0.942 38 K CB -0.622 31.695 32.500 -0.305 0.000 0.724 38 K HN 0.277 nan 8.250 nan 0.000 0.446 39 A N 1.100 123.853 122.820 -0.111 0.000 1.930 39 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 39 A C 2.497 180.047 177.584 -0.057 0.000 1.175 39 A CA 1.257 53.254 52.037 -0.067 0.000 0.627 39 A CB -0.565 18.404 19.000 -0.052 0.000 0.815 39 A HN 0.041 nan 8.150 nan 0.000 0.443 40 V N 0.085 119.961 119.914 -0.064 0.000 2.295 40 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 40 V C 2.528 178.594 176.094 -0.047 0.000 1.049 40 V CA 2.307 64.577 62.300 -0.050 0.000 1.024 40 V CB -0.638 31.155 31.823 -0.050 0.000 0.648 40 V HN 0.791 nan 8.190 nan 0.000 0.447 41 E N -0.299 119.865 120.200 -0.060 0.000 2.153 41 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 41 E C 2.244 178.821 176.600 -0.039 0.000 0.988 41 E CA 1.469 57.839 56.400 -0.050 0.000 0.811 41 E CB -0.005 29.657 29.700 -0.063 0.000 0.746 41 E HN 0.571 nan 8.360 nan 0.000 0.466 42 S N -0.217 115.458 115.700 -0.042 0.000 2.406 42 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 42 S C 2.022 176.608 174.600 -0.024 0.000 1.030 42 S CA 0.836 59.018 58.200 -0.031 0.000 0.958 42 S CB 0.302 63.483 63.200 -0.032 0.000 0.811 42 S HN 0.417 nan 8.310 nan 0.000 0.489 43 V N 0.338 120.237 119.914 -0.025 0.000 2.667 43 V HA 0.110 4.230 4.120 -0.000 0.000 0.252 43 V C 2.170 178.254 176.094 -0.017 0.000 1.065 43 V CA 1.259 63.547 62.300 -0.019 0.000 1.083 43 V CB -1.295 30.516 31.823 -0.019 0.000 0.692 43 V HN 0.368 nan 8.190 nan 0.000 0.468 44 A N 0.514 123.323 122.820 -0.019 0.000 1.873 44 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 44 A C 2.475 180.051 177.584 -0.013 0.000 1.186 44 A CA 1.708 53.736 52.037 -0.016 0.000 0.616 44 A CB -0.549 18.440 19.000 -0.018 0.000 0.823 44 A HN 0.484 nan 8.150 nan 0.000 0.442 45 R N -0.911 119.581 120.500 -0.014 0.000 2.153 45 R HA 0.031 4.371 4.340 -0.000 0.000 0.218 45 R C 0.043 176.337 176.300 -0.010 0.000 1.072 45 R CA 0.943 57.036 56.100 -0.011 0.000 0.990 45 R CB 0.101 30.393 30.300 -0.012 0.000 0.889 45 R HN 0.570 nan 8.270 nan 0.000 0.452 46 Q N -0.824 118.969 119.800 -0.011 0.000 3.180 46 Q HA 0.179 4.519 4.340 -0.000 0.000 0.317 46 Q C -2.351 173.643 176.000 -0.009 0.000 0.824 46 Q CA -1.409 54.389 55.803 -0.009 0.000 0.926 46 Q CB 1.791 30.524 28.738 -0.009 0.000 1.487 46 Q HN 0.046 nan 8.270 nan 0.000 0.389 47 P HA -0.225 nan 4.420 nan 0.000 0.218 47 P C 0.625 177.921 177.300 -0.007 0.000 1.146 47 P CA 1.494 64.589 63.100 -0.008 0.000 0.813 47 P CB 0.399 32.094 31.700 -0.007 0.000 0.778 48 E N 0.206 120.402 120.200 -0.006 0.000 2.106 48 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 48 E C 1.791 178.387 176.600 -0.005 0.000 0.984 48 E CA 1.294 57.691 56.400 -0.005 0.000 0.806 48 E CB -1.191 28.507 29.700 -0.004 0.000 0.750 48 E HN 0.178 nan 8.360 nan 0.000 0.458 49 A N 1.028 123.844 122.820 -0.006 0.000 2.359 49 A HA 0.072 4.392 4.320 -0.000 0.000 0.240 49 A C 1.680 179.260 177.584 -0.007 0.000 1.306 49 A CA 0.095 52.129 52.037 -0.006 0.000 0.898 49 A CB -0.493 18.504 19.000 -0.006 0.000 0.956 49 A HN 0.116 nan 8.150 nan 0.000 0.497 50 K N 0.140 120.535 120.400 -0.008 0.000 2.063 50 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 50 K C 1.978 178.573 176.600 -0.008 0.000 1.048 50 K CA 1.615 57.897 56.287 -0.009 0.000 0.928 50 K CB -0.432 32.062 32.500 -0.009 0.000 0.713 50 K HN 0.419 nan 8.250 nan 0.000 0.442 51 G N 1.048 109.844 108.800 -0.006 0.000 2.459 51 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 51 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 51 G C 1.075 175.972 174.900 -0.005 0.000 1.183 51 G CA 1.230 46.327 45.100 -0.005 0.000 0.776 51 G HN 0.337 nan 8.290 nan 0.000 0.552 52 D N 0.334 120.731 120.400 -0.004 0.000 2.144 52 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 52 D C 2.544 178.841 176.300 -0.005 0.000 0.978 52 D CA 0.313 54.311 54.000 -0.004 0.000 0.833 52 D CB -0.120 40.678 40.800 -0.003 0.000 0.961 52 D HN 0.369 nan 8.370 nan 0.000 0.470 53 I N 0.415 120.980 120.570 -0.008 0.000 2.179 53 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 53 I C 2.304 178.414 176.117 -0.011 0.000 1.088 53 I CA 0.854 62.147 61.300 -0.011 0.000 1.357 53 I CB -0.016 37.975 38.000 -0.015 0.000 1.051 53 I HN -0.040 nan 8.210 nan 0.000 0.409 54 I N 0.025 120.588 120.570 -0.010 0.000 2.500 54 I HA -0.217 3.953 4.170 -0.000 0.000 0.252 54 I C 2.713 178.826 176.117 -0.007 0.000 1.142 54 I CA 1.274 62.568 61.300 -0.010 0.000 1.451 54 I CB -0.200 37.795 38.000 -0.010 0.000 1.093 54 I HN 0.294 nan 8.210 nan 0.000 0.430 55 S N -0.247 115.450 115.700 -0.005 0.000 2.387 55 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 55 S C 1.967 176.566 174.600 -0.001 0.000 1.026 55 S CA 1.625 59.823 58.200 -0.003 0.000 0.972 55 S CB -0.690 62.509 63.200 -0.002 0.000 0.814 55 S HN 0.317 nan 8.310 nan 0.000 0.477 56 T N 2.224 116.777 114.554 -0.001 0.000 2.821 56 T HA 0.059 4.408 4.350 -0.000 0.000 0.267 56 T C 1.719 176.420 174.700 0.002 0.000 1.046 56 T CA 1.449 63.550 62.100 0.001 0.000 1.139 56 T CB -0.386 68.483 68.868 0.002 0.000 0.871 56 T HN 0.462 nan 8.240 nan 0.000 0.454 57 M N 0.867 120.466 119.600 -0.003 0.000 2.117 57 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 57 M C 2.101 178.401 176.300 -0.000 0.000 1.065 57 M CA 1.544 56.842 55.300 -0.003 0.000 1.114 57 M CB -0.225 32.368 32.600 -0.012 0.000 1.361 57 M HN 0.082 nan 8.290 nan 0.000 0.408 58 V N 0.766 120.678 119.914 -0.002 0.000 2.358 58 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 58 V C 2.394 178.487 176.094 -0.001 0.000 1.047 58 V CA 1.479 63.777 62.300 -0.002 0.000 1.035 58 V CB -0.654 31.166 31.823 -0.004 0.000 0.658 58 V HN 0.558 nan 8.190 nan 0.000 0.452 59 L N 0.353 121.577 121.223 0.001 0.000 1.994 59 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 59 L C 2.444 179.317 176.870 0.004 0.000 1.071 59 L CA 2.230 57.072 54.840 0.003 0.000 0.745 59 L CB -0.977 41.085 42.059 0.004 0.000 0.892 59 L HN 0.442 nan 8.230 nan 0.000 0.431 60 G N -1.220 107.585 108.800 0.008 0.000 2.422 60 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 60 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 60 G C 1.408 176.315 174.900 0.011 0.000 1.146 60 G CA 0.474 45.582 45.100 0.014 0.000 0.769 60 G HN 0.476 nan 8.290 nan 0.000 0.547 61 Q N 0.003 119.807 119.800 0.008 0.000 2.123 61 Q HA 0.084 4.424 4.340 -0.000 0.000 0.199 61 Q C 3.036 179.031 176.000 -0.009 0.000 0.966 61 Q CA 0.956 56.762 55.803 0.004 0.000 0.845 61 Q CB -0.207 28.532 28.738 0.003 0.000 0.907 61 Q HN 0.473 nan 8.270 nan 0.000 0.439 62 A N 0.406 123.220 122.820 -0.010 0.000 1.908 62 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 62 A C 2.314 179.882 177.584 -0.027 0.000 1.181 62 A CA 1.440 53.466 52.037 -0.018 0.000 0.627 62 A CB -0.784 18.210 19.000 -0.011 0.000 0.818 62 A HN 0.216 nan 8.150 nan 0.000 0.445 63 V N -0.196 119.708 119.914 -0.017 0.000 2.343 63 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 63 V C 2.982 179.053 176.094 -0.037 0.000 1.051 63 V CA 1.945 64.233 62.300 -0.019 0.000 1.036 63 V CB -1.144 30.677 31.823 -0.003 0.000 0.654 63 V HN 0.616 nan 8.190 nan 0.000 0.451 64 A N -0.345 122.459 122.820 -0.027 0.000 2.121 64 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 64 A C 2.113 179.660 177.584 -0.062 0.000 1.154 64 A CA 1.695 53.713 52.037 -0.033 0.000 0.679 64 A CB -0.405 18.590 19.000 -0.009 0.000 0.795 64 A HN 0.584 nan 8.150 nan 0.000 0.458 65 E N 0.555 120.711 120.200 -0.073 0.000 2.285 65 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 65 E C 2.057 178.550 176.600 -0.178 0.000 0.997 65 E CA 1.189 57.533 56.400 -0.093 0.000 0.845 65 E CB -0.287 29.372 29.700 -0.068 0.000 0.782 65 E HN 0.656 nan 8.360 nan 0.000 0.491 66 S N -0.674 114.879 115.700 -0.245 0.000 2.370 66 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 66 S C 2.175 176.218 174.600 -0.929 0.000 1.033 66 S CA 1.826 59.724 58.200 -0.505 0.000 1.011 66 S CB -1.332 61.612 63.200 -0.427 0.000 0.852 66 S HN 0.431 nan 8.310 nan 0.000 0.457 67 T N -1.514 112.682 114.554 -0.598 0.000 2.995 67 T HA 0.208 4.558 4.350 -0.000 0.000 0.269 67 T C 1.930 176.516 174.700 -0.191 0.000 1.091 67 T CA 0.923 62.780 62.100 -0.405 0.000 1.128 67 T CB -0.952 67.870 68.868 -0.076 0.000 0.891 67 T HN 0.489 nan 8.240 nan 0.000 0.492 68 G N 1.905 110.602 108.800 -0.171 0.000 2.402 68 G HA2 -0.029 3.930 3.960 -0.000 0.000 0.216 68 G HA3 -0.029 3.930 3.960 -0.000 0.000 0.216 68 G C 1.440 176.295 174.900 -0.075 0.000 1.162 68 G CA 0.555 45.604 45.100 -0.085 0.000 0.777 68 G HN 0.453 nan 8.290 nan 0.000 0.539 69 I N 0.325 120.808 120.570 -0.145 0.000 2.315 69 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 69 I C 2.493 178.638 176.117 0.047 0.000 1.117 69 I CA 0.528 61.786 61.300 -0.070 0.000 1.404 69 I CB -1.251 36.691 38.000 -0.097 0.000 1.071 69 I HN 0.137 nan 8.210 nan 0.000 0.419 70 Y N 1.268 121.575 120.300 0.012 0.000 2.145 70 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 70 Y C 3.017 178.925 175.900 0.014 0.000 1.145 70 Y CA 0.849 58.956 58.100 0.012 0.000 1.148 70 Y CB -1.481 36.985 38.460 0.010 0.000 0.981 70 Y HN 0.093 nan 8.280 nan 0.000 0.507 71 S N 0.011 115.811 115.700 0.167 0.000 2.368 71 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 71 S C 2.110 176.756 174.600 0.076 0.000 1.030 71 S CA 1.171 59.431 58.200 0.101 0.000 0.999 71 S CB -0.692 62.548 63.200 0.066 0.000 0.844 71 S HN 0.340 nan 8.310 nan 0.000 0.459 72 L N 1.753 123.015 121.223 0.065 0.000 2.042 72 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 72 L C 2.136 179.048 176.870 0.071 0.000 1.076 72 L CA 1.616 56.490 54.840 0.058 0.000 0.749 72 L CB -0.728 41.357 42.059 0.043 0.000 0.893 72 L HN 0.130 nan 8.230 nan 0.000 0.432 73 V N -0.363 119.602 119.914 0.085 0.000 2.358 73 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 73 V C 2.507 178.640 176.094 0.065 0.000 1.047 73 V CA 1.451 63.799 62.300 0.080 0.000 1.035 73 V CB -0.531 31.349 31.823 0.095 0.000 0.658 73 V HN 0.365 nan 8.190 nan 0.000 0.452 74 I N 0.597 121.207 120.570 0.066 0.000 2.252 74 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 74 I C 2.650 178.793 176.117 0.042 0.000 1.102 74 I CA 1.898 63.226 61.300 0.046 0.000 1.385 74 I CB -1.555 36.477 38.000 0.053 0.000 1.064 74 I HN 0.307 nan 8.210 nan 0.000 0.414 75 A N 0.556 123.406 122.820 0.049 0.000 1.930 75 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 75 A C 2.353 179.960 177.584 0.039 0.000 1.175 75 A CA 1.097 53.157 52.037 0.039 0.000 0.627 75 A CB -0.678 18.345 19.000 0.039 0.000 0.815 75 A HN 0.403 nan 8.150 nan 0.000 0.443 76 L N -0.830 120.438 121.223 0.075 0.000 2.240 76 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 76 L C 2.297 179.243 176.870 0.126 0.000 1.106 76 L CA 0.545 55.472 54.840 0.144 0.000 0.793 76 L CB -0.333 41.829 42.059 0.171 0.000 0.927 76 L HN 0.362 nan 8.230 nan 0.000 0.446 77 I N -0.314 120.293 120.570 0.061 0.000 2.233 77 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 77 I C 2.337 178.448 176.117 -0.009 0.000 1.093 77 I CA 1.234 62.548 61.300 0.024 0.000 1.380 77 I CB -0.086 37.905 38.000 -0.014 0.000 1.067 77 I HN 0.180 nan 8.210 nan 0.000 0.413 78 L N 0.104 121.320 121.223 -0.012 0.000 2.131 78 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 78 L C 2.363 179.206 176.870 -0.045 0.000 1.092 78 L CA 1.243 56.076 54.840 -0.011 0.000 0.759 78 L CB -0.361 41.716 42.059 0.030 0.000 0.903 78 L HN 0.298 nan 8.230 nan 0.000 0.435 79 L N -2.400 118.758 121.223 -0.108 0.000 2.162 79 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 79 L C 1.628 178.273 176.870 -0.376 0.000 1.086 79 L CA 1.224 55.879 54.840 -0.308 0.000 0.778 79 L CB -0.159 41.580 42.059 -0.533 0.000 0.928 79 L HN 0.257 nan 8.230 nan 0.000 0.446 80 Y N -1.518 118.783 120.300 0.002 0.000 2.448 80 Y HA 0.389 4.939 4.550 -0.000 0.000 0.257 80 Y C 1.066 176.960 175.900 -0.010 0.000 1.089 80 Y CA -0.046 58.053 58.100 -0.002 0.000 1.245 80 Y CB 0.853 39.312 38.460 -0.001 0.000 1.282 80 Y HN -0.013 nan 8.280 nan 0.000 0.529 81 A N 0.502 123.386 122.820 0.107 0.000 3.045 81 A HA 0.149 4.469 4.320 -0.000 0.000 0.244 81 A C -0.630 176.942 177.584 -0.021 0.000 0.917 81 A CA -0.503 51.560 52.037 0.043 0.000 1.075 81 A CB -0.364 18.657 19.000 0.034 0.000 1.202 81 A HN 0.203 nan 8.150 nan 0.000 0.486 82 N N 1.725 120.410 118.700 -0.024 0.000 2.440 82 N HA 0.070 4.810 4.740 -0.000 0.000 0.265 82 N C -1.771 173.662 175.510 -0.128 0.000 1.239 82 N CA -0.445 52.562 53.050 -0.072 0.000 0.909 82 N CB 1.262 39.748 38.487 -0.003 0.000 1.066 82 N HN 0.148 nan 8.380 nan 0.000 0.474 83 P HA 0.112 nan 4.420 nan 0.000 0.255 83 P C 0.545 177.677 177.300 -0.280 0.000 1.248 83 P CA 0.537 63.443 63.100 -0.323 0.000 0.807 83 P CB 0.092 31.521 31.700 -0.451 0.000 1.150 84 F N 0.043 119.999 119.950 0.009 0.000 2.317 84 F HA -0.066 4.461 4.527 -0.000 0.000 0.293 84 F C 2.373 178.179 175.800 0.011 0.000 1.085 84 F CA 0.382 58.387 58.000 0.009 0.000 1.390 84 F CB -0.818 38.187 39.000 0.008 0.000 1.077 84 F HN -0.282 nan 8.300 nan 0.000 0.517 85 V N -1.327 118.691 119.914 0.174 0.000 2.469 85 V HA -0.134 3.986 4.120 -0.000 0.000 0.251 85 V C 2.167 178.306 176.094 0.076 0.000 1.064 85 V CA 2.099 64.465 62.300 0.109 0.000 1.066 85 V CB -1.760 30.108 31.823 0.075 0.000 0.667 85 V HN 0.326 nan 8.190 nan 0.000 0.461 86 G N 0.099 108.933 108.800 0.057 0.000 2.511 86 G HA2 0.005 3.965 3.960 -0.000 0.000 0.217 86 G HA3 0.005 3.965 3.960 -0.000 0.000 0.217 86 G C 1.471 176.399 174.900 0.046 0.000 1.133 86 G CA 0.698 45.822 45.100 0.039 0.000 0.792 86 G HN 0.549 nan 8.290 nan 0.000 0.539 87 L N 0.182 121.448 121.223 0.071 0.000 2.492 87 L HA 0.271 4.611 4.340 -0.000 0.000 0.223 87 L C 0.699 177.607 176.870 0.063 0.000 1.132 87 L CA -0.186 54.697 54.840 0.073 0.000 0.850 87 L CB -0.171 41.955 42.059 0.111 0.000 0.966 87 L HN 0.079 nan 8.230 nan 0.000 0.454 88 L N 1.012 122.275 121.223 0.066 0.000 2.361 88 L HA 0.336 4.676 4.340 -0.000 0.000 0.278 88 L C 1.070 177.961 176.870 0.036 0.000 1.113 88 L CA 0.134 55.004 54.840 0.050 0.000 0.849 88 L CB -0.037 42.056 42.059 0.056 0.000 1.155 88 L HN 0.261 nan 8.230 nan 0.000 0.452 89 G N 0.000 108.815 108.800 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