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_q 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 -0.126 0.000 0.988 1 M CB 0.000 32.472 32.600 -0.214 0.000 1.302 2 D N 2.918 123.338 120.400 0.033 0.000 2.348 2 D HA 0.352 4.992 4.640 0.000 0.000 0.249 2 D C 0.718 177.073 176.300 0.091 0.000 1.110 2 D CA -0.686 53.353 54.000 0.065 0.000 0.967 2 D CB 0.911 41.762 40.800 0.084 0.000 1.139 2 D HN 0.695 nan 8.370 nan 0.000 0.466 3 M N 0.926 120.568 119.600 0.069 0.000 2.229 3 M HA 0.029 4.509 4.480 0.000 0.000 0.264 3 M C 1.352 177.704 176.300 0.086 0.000 1.063 3 M CA 1.131 56.471 55.300 0.067 0.000 1.114 3 M CB -0.712 31.916 32.600 0.046 0.000 1.387 3 M HN 0.606 nan 8.290 nan 0.000 0.420 4 L N -0.593 120.683 121.223 0.089 0.000 2.056 4 L HA -0.087 4.253 4.340 0.000 0.000 0.207 4 L C 2.133 179.064 176.870 0.103 0.000 1.078 4 L CA 1.851 56.733 54.840 0.070 0.000 0.749 4 L CB -1.117 40.966 42.059 0.040 0.000 0.901 4 L HN 0.430 nan 8.230 nan 0.000 0.433 5 F N -0.317 119.633 119.950 0.000 0.000 2.134 5 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 5 F C 2.333 178.130 175.800 -0.005 0.000 1.097 5 F CA 1.223 59.221 58.000 -0.003 0.000 1.264 5 F CB -0.073 38.924 39.000 -0.004 0.000 1.001 5 F HN 0.195 nan 8.300 nan 0.000 0.479 6 A N 0.213 123.202 122.820 0.281 0.000 1.877 6 A HA -0.223 4.097 4.320 0.000 0.000 0.216 6 A C 2.123 179.779 177.584 0.119 0.000 1.186 6 A CA 1.853 53.983 52.037 0.154 0.000 0.620 6 A CB -0.641 18.405 19.000 0.076 0.000 0.822 6 A HN 0.392 nan 8.150 nan 0.000 0.443 7 K N -0.978 119.482 120.400 0.099 0.000 2.097 7 K HA -0.089 4.231 4.320 0.000 0.000 0.206 7 K C 2.119 178.754 176.600 0.058 0.000 1.049 7 K CA 1.646 57.975 56.287 0.071 0.000 0.933 7 K CB -0.370 32.163 32.500 0.055 0.000 0.717 7 K HN 0.470 nan 8.250 nan 0.000 0.442 8 T N 0.972 115.556 114.554 0.051 0.000 2.708 8 T HA -0.133 4.217 4.350 0.000 0.000 0.266 8 T C 1.972 176.685 174.700 0.021 0.000 1.037 8 T CA 1.709 63.810 62.100 0.002 0.000 1.146 8 T CB -0.191 68.622 68.868 -0.092 0.000 0.865 8 T HN 0.235 nan 8.240 nan 0.000 0.435 9 V N -0.068 119.893 119.914 0.079 0.000 2.719 9 V HA 0.049 4.169 4.120 0.000 0.000 0.252 9 V C 2.272 178.381 176.094 0.024 0.000 1.065 9 V CA 0.941 63.282 62.300 0.068 0.000 1.086 9 V CB -0.724 31.180 31.823 0.135 0.000 0.700 9 V HN 0.295 nan 8.190 nan 0.000 0.467 10 V N 0.265 120.194 119.914 0.025 0.000 2.427 10 V HA -0.124 3.996 4.120 0.000 0.000 0.248 10 V C 2.550 178.665 176.094 0.035 0.000 1.051 10 V CA 2.422 64.716 62.300 -0.009 0.000 1.048 10 V CB -0.261 31.574 31.823 0.019 0.000 0.666 10 V HN 0.537 nan 8.190 nan 0.000 0.456 11 L N -0.456 120.796 121.223 0.049 0.000 2.131 11 L HA -0.036 4.304 4.340 0.000 0.000 0.206 11 L C 2.686 179.569 176.870 0.022 0.000 1.087 11 L CA 1.263 56.130 54.840 0.047 0.000 0.767 11 L CB -0.735 41.342 42.059 0.029 0.000 0.917 11 L HN 0.344 nan 8.230 nan 0.000 0.441 12 A N 0.297 123.122 122.820 0.008 0.000 1.902 12 A HA -0.181 4.139 4.320 0.000 0.000 0.217 12 A C 2.507 180.091 177.584 0.001 0.000 1.181 12 A CA 1.751 53.787 52.037 -0.002 0.000 0.623 12 A CB -0.659 18.336 19.000 -0.007 0.000 0.818 12 A HN 0.388 nan 8.150 nan 0.000 0.443 13 A N -0.853 121.965 122.820 -0.003 0.000 1.972 13 A HA -0.025 4.295 4.320 0.000 0.000 0.219 13 A C 2.385 179.977 177.584 0.013 0.000 1.169 13 A CA 1.919 53.949 52.037 -0.013 0.000 0.635 13 A CB -0.658 18.309 19.000 -0.055 0.000 0.810 13 A HN 0.434 nan 8.150 nan 0.000 0.446 14 S N -0.413 115.313 115.700 0.043 0.000 2.406 14 S HA 0.064 4.534 4.470 0.000 0.000 0.228 14 S C 2.273 176.898 174.600 0.042 0.000 1.020 14 S CA 0.931 59.183 58.200 0.087 0.000 0.965 14 S CB -0.300 62.978 63.200 0.131 0.000 0.798 14 S HN 0.770 nan 8.310 nan 0.000 0.488 15 A N 1.128 123.958 122.820 0.016 0.000 1.873 15 A HA -0.028 4.292 4.320 0.000 0.000 0.215 15 A C 2.303 179.890 177.584 0.004 0.000 1.186 15 A CA 1.396 53.431 52.037 -0.002 0.000 0.616 15 A CB -0.904 18.088 19.000 -0.013 0.000 0.823 15 A HN 0.330 nan 8.150 nan 0.000 0.442 16 V N 0.025 119.944 119.914 0.007 0.000 2.295 16 V HA -0.193 3.927 4.120 0.000 0.000 0.246 16 V C 2.829 178.932 176.094 0.016 0.000 1.049 16 V CA 2.024 64.329 62.300 0.008 0.000 1.024 16 V CB -1.465 30.360 31.823 0.004 0.000 0.648 16 V HN 0.617 nan 8.190 nan 0.000 0.447 17 G N -0.543 108.272 108.800 0.026 0.000 2.418 17 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 17 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 17 G C 1.747 176.670 174.900 0.039 0.000 1.158 17 G CA 1.089 46.213 45.100 0.039 0.000 0.771 17 G HN 0.616 nan 8.290 nan 0.000 0.545 18 A N 0.807 123.647 122.820 0.034 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 0.022 0.000 1.181 18 A CA 1.969 54.022 52.037 0.027 0.000 0.620 18 A CB -1.011 17.996 19.000 0.012 0.000 0.819 18 A HN 0.502 nan 8.150 nan 0.000 0.442 19 G N -1.047 107.762 108.800 0.015 0.000 2.418 19 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 19 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 19 G C 1.556 176.466 174.900 0.017 0.000 1.158 19 G CA 1.647 46.755 45.100 0.013 0.000 0.771 19 G HN 0.423 nan 8.290 nan 0.000 0.545 20 T N 1.595 116.161 114.554 0.019 0.000 2.788 20 T HA 0.038 4.388 4.350 0.000 0.000 0.268 20 T C 2.799 177.514 174.700 0.025 0.000 1.044 20 T CA 1.385 63.497 62.100 0.020 0.000 1.139 20 T CB -0.318 68.562 68.868 0.020 0.000 0.867 20 T HN 0.367 nan 8.240 nan 0.000 0.454 21 A N 1.730 124.569 122.820 0.031 0.000 1.972 21 A HA -0.041 4.279 4.320 0.000 0.000 0.219 21 A C 2.151 179.756 177.584 0.036 0.000 1.169 21 A CA 1.181 53.241 52.037 0.039 0.000 0.635 21 A CB -0.513 18.515 19.000 0.047 0.000 0.810 21 A HN 0.314 nan 8.150 nan 0.000 0.446 22 M N -0.282 119.335 119.600 0.029 0.000 2.549 22 M HA 0.064 4.544 4.480 0.000 0.000 0.260 22 M C 1.719 178.031 176.300 0.020 0.000 1.076 22 M CA 0.587 55.902 55.300 0.025 0.000 1.090 22 M CB -1.185 31.428 32.600 0.022 0.000 1.418 22 M HN 0.431 nan 8.290 nan 0.000 0.486 23 I N 0.220 120.802 120.570 0.020 0.000 2.567 23 I HA -0.236 3.934 4.170 0.000 0.000 0.257 23 I C 2.376 178.502 176.117 0.015 0.000 1.184 23 I CA 0.797 62.107 61.300 0.016 0.000 1.451 23 I CB -0.574 37.436 38.000 0.015 0.000 1.089 23 I HN 0.210 nan 8.210 nan 0.000 0.441 24 A N 1.074 123.906 122.820 0.020 0.000 2.076 24 A HA -0.137 4.183 4.320 0.000 0.000 0.220 24 A C 2.398 179.987 177.584 0.007 0.000 1.160 24 A CA 1.661 53.709 52.037 0.018 0.000 0.653 24 A CB -1.193 17.824 19.000 0.030 0.000 0.801 24 A HN 0.474 nan 8.150 nan 0.000 0.455 25 G N -0.034 108.770 108.800 0.006 0.000 2.498 25 G HA2 -0.156 3.804 3.960 0.000 0.000 0.219 25 G HA3 -0.156 3.804 3.960 0.000 0.000 0.219 25 G C 1.376 176.276 174.900 0.000 0.000 1.119 25 G CA 0.909 46.009 45.100 -0.000 0.000 0.766 25 G HN 0.531 nan 8.290 nan 0.000 0.552 26 I N 1.229 121.802 120.570 0.004 0.000 2.194 26 I HA -0.172 3.998 4.170 0.000 0.000 0.246 26 I C 3.048 179.166 176.117 0.002 0.000 1.093 26 I CA 1.111 62.414 61.300 0.004 0.000 1.355 26 I CB -0.481 37.522 38.000 0.005 0.000 1.046 26 I HN 0.254 nan 8.210 nan 0.000 0.413 27 G N 1.662 110.461 108.800 -0.001 0.000 2.511 27 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 27 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 27 G C -0.567 174.330 174.900 -0.005 0.000 1.218 27 G CA 0.824 45.922 45.100 -0.004 0.000 0.788 27 G HN 0.297 nan 8.290 nan 0.000 0.560 28 P HA -0.050 nan 4.420 nan 0.000 0.217 28 P C 2.042 179.343 177.300 0.001 0.000 1.148 28 P CA 1.685 64.777 63.100 -0.013 0.000 0.828 28 P CB -0.428 31.256 31.700 -0.028 0.000 0.783 29 G N -0.330 108.472 108.800 0.003 0.000 2.421 29 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 29 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 29 G C 1.607 176.520 174.900 0.022 0.000 1.171 29 G CA 0.752 45.859 45.100 0.010 0.000 0.775 29 G HN 0.148 nan 8.290 nan 0.000 0.543 30 V N 1.548 121.475 119.914 0.021 0.000 2.237 30 V HA -0.061 4.059 4.120 0.000 0.000 0.245 30 V C 3.160 179.289 176.094 0.057 0.000 1.046 30 V CA 2.149 64.469 62.300 0.033 0.000 1.007 30 V CB -1.202 30.631 31.823 0.017 0.000 0.638 30 V HN 0.430 nan 8.190 nan 0.000 0.445 31 G N -1.214 107.610 108.800 0.040 0.000 2.418 31 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 31 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 31 G C 1.516 176.478 174.900 0.104 0.000 1.158 31 G CA 0.774 45.908 45.100 0.058 0.000 0.771 31 G HN 0.563 nan 8.290 nan 0.000 0.545 32 Q N -0.037 119.801 119.800 0.062 0.000 2.172 32 Q HA 0.045 4.385 4.340 0.000 0.000 0.200 32 Q C 2.802 178.835 176.000 0.054 0.000 0.964 32 Q CA 0.771 56.605 55.803 0.052 0.000 0.855 32 Q CB -0.202 28.549 28.738 0.022 0.000 0.918 32 Q HN 0.455 nan 8.270 nan 0.000 0.444 33 G N 0.172 109.009 108.800 0.061 0.000 2.418 33 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 33 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 33 G C 1.174 176.107 174.900 0.056 0.000 1.158 33 G CA 0.674 45.803 45.100 0.047 0.000 0.771 33 G HN 0.385 nan 8.290 nan 0.000 0.545 34 Y N 1.982 122.279 120.300 -0.005 0.000 2.145 34 Y HA -0.007 4.543 4.550 -0.000 0.000 0.286 34 Y C 2.909 178.806 175.900 -0.004 0.000 1.145 34 Y CA 1.597 59.695 58.100 -0.004 0.000 1.148 34 Y CB -0.355 38.103 38.460 -0.004 0.000 0.981 34 Y HN 0.241 nan 8.280 nan 0.000 0.507 35 A N 0.580 123.444 122.820 0.073 0.000 1.933 35 A HA -0.139 4.181 4.320 0.000 0.000 0.218 35 A C 2.400 179.928 177.584 -0.093 0.000 1.175 35 A CA 1.880 53.910 52.037 -0.011 0.000 0.628 35 A CB -1.499 17.540 19.000 0.065 0.000 0.814 35 A HN 0.638 nan 8.150 nan 0.000 0.444 36 A N -0.517 122.265 122.820 -0.063 0.000 1.933 36 A HA 0.132 4.452 4.320 0.000 0.000 0.218 36 A C 2.383 179.905 177.584 -0.102 0.000 1.175 36 A CA 1.867 53.867 52.037 -0.062 0.000 0.628 36 A CB -1.291 17.689 19.000 -0.033 0.000 0.814 36 A HN 0.710 nan 8.150 nan 0.000 0.444 37 G N -0.293 108.414 108.800 -0.156 0.000 2.402 37 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 37 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 37 G C 1.572 176.346 174.900 -0.211 0.000 1.162 37 G CA 0.951 45.945 45.100 -0.177 0.000 0.777 37 G HN 0.406 nan 8.290 nan 0.000 0.539 38 K N 0.980 121.196 120.400 -0.307 0.000 2.155 38 K HA 0.143 4.463 4.320 0.000 0.000 0.203 38 K C 2.767 179.290 176.600 -0.130 0.000 1.052 38 K CA 1.013 57.154 56.287 -0.244 0.000 0.948 38 K CB -0.582 31.742 32.500 -0.292 0.000 0.728 38 K HN 0.272 nan 8.250 nan 0.000 0.448 39 A N 1.115 123.871 122.820 -0.107 0.000 1.930 39 A HA -0.085 4.235 4.320 0.000 0.000 0.217 39 A C 2.489 180.040 177.584 -0.056 0.000 1.175 39 A CA 1.231 53.230 52.037 -0.064 0.000 0.627 39 A CB -0.577 18.393 19.000 -0.049 0.000 0.815 39 A HN 0.037 nan 8.150 nan 0.000 0.443 40 V N 0.131 120.007 119.914 -0.064 0.000 2.343 40 V HA -0.275 3.845 4.120 0.000 0.000 0.247 40 V C 2.531 178.596 176.094 -0.047 0.000 1.051 40 V CA 2.347 64.617 62.300 -0.050 0.000 1.036 40 V CB -0.634 31.159 31.823 -0.052 0.000 0.654 40 V HN 0.796 nan 8.190 nan 0.000 0.451 41 E N -0.370 119.794 120.200 -0.060 0.000 2.150 41 E HA -0.173 4.177 4.350 0.000 0.000 0.193 41 E C 2.236 178.813 176.600 -0.039 0.000 0.985 41 E CA 1.386 57.756 56.400 -0.050 0.000 0.814 41 E CB 0.007 29.668 29.700 -0.064 0.000 0.752 41 E HN 0.574 nan 8.360 nan 0.000 0.466 42 S N -0.187 115.488 115.700 -0.041 0.000 2.406 42 S HA -0.080 4.390 4.470 0.000 0.000 0.224 42 S C 2.010 176.597 174.600 -0.023 0.000 1.030 42 S CA 0.837 59.019 58.200 -0.030 0.000 0.958 42 S CB 0.335 63.517 63.200 -0.030 0.000 0.811 42 S HN 0.414 nan 8.310 nan 0.000 0.489 43 V N 0.237 120.136 119.914 -0.024 0.000 2.809 43 V HA 0.144 4.264 4.120 0.000 0.000 0.256 43 V C 2.153 178.237 176.094 -0.017 0.000 1.080 43 V CA 1.206 63.494 62.300 -0.019 0.000 1.102 43 V CB -1.255 30.557 31.823 -0.019 0.000 0.705 43 V HN 0.365 nan 8.190 nan 0.000 0.475 44 A N 2.213 125.021 122.820 -0.019 0.000 1.872 44 A HA -0.113 4.207 4.320 0.000 0.000 0.214 44 A C 2.478 180.054 177.584 -0.013 0.000 1.187 44 A CA 1.771 53.799 52.037 -0.016 0.000 0.614 44 A CB -0.521 18.468 19.000 -0.018 0.000 0.826 44 A HN 0.714 nan 8.150 nan 0.000 0.442 45 R N -0.822 119.669 120.500 -0.014 0.000 2.297 45 R HA 0.115 4.455 4.340 0.000 0.000 0.197 45 R C -0.323 175.971 176.300 -0.010 0.000 0.943 45 R CA 0.662 56.755 56.100 -0.011 0.000 1.038 45 R CB 0.043 30.336 30.300 -0.012 0.000 0.957 45 R HN 0.501 nan 8.270 nan 0.000 0.484 46 Q N 0.201 119.994 119.800 -0.010 0.000 3.825 46 Q HA 0.207 4.547 4.340 0.000 0.000 0.218 46 Q C -2.447 173.548 176.000 -0.009 0.000 0.882 46 Q CA -1.588 54.209 55.803 -0.009 0.000 0.766 46 Q CB 2.224 30.957 28.738 -0.008 0.000 1.497 46 Q HN 0.078 nan 8.270 nan 0.000 0.428 47 P HA -0.234 nan 4.420 nan 0.000 0.217 47 P C 0.593 177.889 177.300 -0.007 0.000 1.148 47 P CA 1.467 64.562 63.100 -0.008 0.000 0.828 47 P CB 0.410 32.106 31.700 -0.007 0.000 0.783 48 E N 0.498 120.694 120.200 -0.006 0.000 2.085 48 E HA -0.124 4.226 4.350 0.000 0.000 0.194 48 E C 1.832 178.429 176.600 -0.005 0.000 0.994 48 E CA 1.492 57.889 56.400 -0.005 0.000 0.801 48 E CB -1.352 28.346 29.700 -0.004 0.000 0.743 48 E HN 0.187 nan 8.360 nan 0.000 0.453 49 A N 0.929 123.745 122.820 -0.006 0.000 2.310 49 A HA 0.046 4.366 4.320 0.000 0.000 0.230 49 A C 1.693 179.273 177.584 -0.007 0.000 1.294 49 A CA 0.217 52.250 52.037 -0.006 0.000 0.898 49 A CB -0.540 18.457 19.000 -0.006 0.000 0.917 49 A HN 0.129 nan 8.150 nan 0.000 0.491 50 K N 0.082 120.478 120.400 -0.007 0.000 2.103 50 K HA -0.142 4.178 4.320 0.000 0.000 0.207 50 K C 1.968 178.563 176.600 -0.007 0.000 1.048 50 K CA 1.586 57.868 56.287 -0.008 0.000 0.930 50 K CB -0.413 32.082 32.500 -0.008 0.000 0.716 50 K HN 0.423 nan 8.250 nan 0.000 0.444 51 G N 0.960 109.757 108.800 -0.006 0.000 2.433 51 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 51 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 51 G C 1.068 175.966 174.900 -0.004 0.000 1.186 51 G CA 1.144 46.241 45.100 -0.005 0.000 0.779 51 G HN 0.323 nan 8.290 nan 0.000 0.543 52 D N 0.378 120.776 120.400 -0.004 0.000 2.144 52 D HA -0.033 4.607 4.640 0.000 0.000 0.200 52 D C 2.548 178.845 176.300 -0.004 0.000 0.978 52 D CA 0.328 54.326 54.000 -0.003 0.000 0.833 52 D CB -0.119 40.680 40.800 -0.002 0.000 0.961 52 D HN 0.367 nan 8.370 nan 0.000 0.470 53 I N 0.413 120.979 120.570 -0.007 0.000 2.179 53 I HA -0.217 3.953 4.170 0.000 0.000 0.242 53 I C 2.302 178.413 176.117 -0.010 0.000 1.088 53 I CA 0.839 62.133 61.300 -0.010 0.000 1.357 53 I CB -0.034 37.958 38.000 -0.014 0.000 1.051 53 I HN -0.035 nan 8.210 nan 0.000 0.409 54 I N 0.126 120.691 120.570 -0.009 0.000 2.500 54 I HA -0.214 3.956 4.170 0.000 0.000 0.252 54 I C 2.708 178.822 176.117 -0.006 0.000 1.142 54 I CA 1.297 62.592 61.300 -0.009 0.000 1.451 54 I CB -0.214 37.781 38.000 -0.009 0.000 1.093 54 I HN 0.297 nan 8.210 nan 0.000 0.430 55 S N -0.318 115.380 115.700 -0.004 0.000 2.387 55 S HA -0.134 4.336 4.470 0.000 0.000 0.226 55 S C 1.949 176.548 174.600 -0.000 0.000 1.026 55 S CA 1.548 59.747 58.200 -0.002 0.000 0.972 55 S CB -0.677 62.522 63.200 -0.001 0.000 0.814 55 S HN 0.313 nan 8.310 nan 0.000 0.477 56 T N 2.236 116.789 114.554 -0.000 0.000 2.857 56 T HA 0.088 4.438 4.350 0.000 0.000 0.266 56 T C 1.723 176.426 174.700 0.004 0.000 1.048 56 T CA 1.370 63.472 62.100 0.003 0.000 1.139 56 T CB -0.388 68.482 68.868 0.003 0.000 0.874 56 T HN 0.433 nan 8.240 nan 0.000 0.455 57 M N 0.933 120.532 119.600 -0.000 0.000 2.108 57 M HA -0.114 4.366 4.480 0.000 0.000 0.261 57 M C 2.106 178.407 176.300 0.001 0.000 1.066 57 M CA 1.614 56.914 55.300 -0.001 0.000 1.107 57 M CB -0.255 32.339 32.600 -0.009 0.000 1.356 57 M HN 0.087 nan 8.290 nan 0.000 0.406 58 V N 0.649 120.563 119.914 -0.001 0.000 2.379 58 V HA -0.268 3.852 4.120 0.000 0.000 0.245 58 V C 2.380 178.474 176.094 -0.000 0.000 1.044 58 V CA 1.468 63.767 62.300 -0.001 0.000 1.036 58 V CB -0.637 31.184 31.823 -0.003 0.000 0.664 58 V HN 0.556 nan 8.190 nan 0.000 0.453 59 L N 0.382 121.606 121.223 0.002 0.000 1.994 59 L HA -0.131 4.209 4.340 0.000 0.000 0.208 59 L C 2.438 179.311 176.870 0.005 0.000 1.071 59 L CA 2.309 57.150 54.840 0.003 0.000 0.745 59 L CB -0.985 41.077 42.059 0.005 0.000 0.892 59 L HN 0.445 nan 8.230 nan 0.000 0.431 60 G N -1.311 107.494 108.800 0.009 0.000 2.422 60 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 60 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 60 G C 1.403 176.310 174.900 0.011 0.000 1.146 60 G CA 0.455 45.563 45.100 0.014 0.000 0.769 60 G HN 0.482 nan 8.290 nan 0.000 0.547 61 Q N 0.043 119.848 119.800 0.009 0.000 2.119 61 Q HA 0.070 4.410 4.340 0.000 0.000 0.201 61 Q C 3.026 179.021 176.000 -0.009 0.000 0.972 61 Q CA 1.010 56.816 55.803 0.005 0.000 0.847 61 Q CB -0.216 28.524 28.738 0.004 0.000 0.903 61 Q HN 0.473 nan 8.270 nan 0.000 0.433 62 A N 0.386 123.200 122.820 -0.010 0.000 1.908 62 A HA -0.158 4.162 4.320 0.000 0.000 0.218 62 A C 2.314 179.881 177.584 -0.028 0.000 1.181 62 A CA 1.392 53.418 52.037 -0.018 0.000 0.627 62 A CB -0.745 18.248 19.000 -0.011 0.000 0.818 62 A HN 0.216 nan 8.150 nan 0.000 0.445 63 V N -0.236 119.668 119.914 -0.018 0.000 2.343 63 V HA -0.246 3.874 4.120 0.000 0.000 0.247 63 V C 2.958 179.028 176.094 -0.039 0.000 1.051 63 V CA 1.934 64.222 62.300 -0.021 0.000 1.036 63 V CB -1.098 30.723 31.823 -0.004 0.000 0.654 63 V HN 0.611 nan 8.190 nan 0.000 0.451 64 A N -0.353 122.449 122.820 -0.029 0.000 2.168 64 A HA -0.167 4.153 4.320 0.000 0.000 0.215 64 A C 2.106 179.652 177.584 -0.063 0.000 1.152 64 A CA 1.547 53.563 52.037 -0.035 0.000 0.716 64 A CB -0.379 18.615 19.000 -0.010 0.000 0.794 64 A HN 0.574 nan 8.150 nan 0.000 0.465 65 E N 0.628 120.784 120.200 -0.073 0.000 2.285 65 E HA -0.103 4.247 4.350 0.000 0.000 0.194 65 E C 2.046 178.540 176.600 -0.178 0.000 0.997 65 E CA 1.206 57.550 56.400 -0.094 0.000 0.845 65 E CB -0.286 29.373 29.700 -0.068 0.000 0.782 65 E HN 0.653 nan 8.360 nan 0.000 0.491 66 S N -0.657 114.897 115.700 -0.244 0.000 2.370 66 S HA -0.240 4.230 4.470 0.000 0.000 0.226 66 S C 2.182 176.225 174.600 -0.927 0.000 1.033 66 S CA 1.836 59.733 58.200 -0.506 0.000 1.011 66 S CB -1.365 61.579 63.200 -0.427 0.000 0.852 66 S HN 0.436 nan 8.310 nan 0.000 0.457 67 T N -1.438 112.756 114.554 -0.600 0.000 2.995 67 T HA 0.196 4.546 4.350 0.000 0.000 0.269 67 T C 1.927 176.513 174.700 -0.190 0.000 1.091 67 T CA 0.952 62.808 62.100 -0.406 0.000 1.128 67 T CB -0.981 67.843 68.868 -0.074 0.000 0.891 67 T HN 0.495 nan 8.240 nan 0.000 0.492 68 G N 1.876 110.573 108.800 -0.172 0.000 2.402 68 G HA2 -0.028 3.932 3.960 0.000 0.000 0.216 68 G HA3 -0.028 3.932 3.960 0.000 0.000 0.216 68 G C 1.445 176.302 174.900 -0.071 0.000 1.162 68 G CA 0.545 45.596 45.100 -0.083 0.000 0.777 68 G HN 0.448 nan 8.290 nan 0.000 0.539 69 I N 0.361 120.847 120.570 -0.141 0.000 2.315 69 I HA -0.081 4.089 4.170 0.000 0.000 0.248 69 I C 2.524 178.674 176.117 0.055 0.000 1.117 69 I CA 0.588 61.849 61.300 -0.065 0.000 1.404 69 I CB -1.265 36.678 38.000 -0.095 0.000 1.071 69 I HN 0.139 nan 8.210 nan 0.000 0.419 70 Y N 1.238 121.546 120.300 0.012 0.000 2.128 70 Y HA -0.162 4.388 4.550 -0.000 0.000 0.284 70 Y C 3.030 178.938 175.900 0.014 0.000 1.154 70 Y CA 0.914 59.021 58.100 0.012 0.000 1.149 70 Y CB -1.503 36.963 38.460 0.010 0.000 0.976 70 Y HN 0.095 nan 8.280 nan 0.000 0.505 71 S N -0.056 115.747 115.700 0.171 0.000 2.368 71 S HA -0.149 4.321 4.470 0.000 0.000 0.225 71 S C 2.106 176.753 174.600 0.077 0.000 1.030 71 S CA 1.122 59.384 58.200 0.102 0.000 0.999 71 S CB -0.675 62.566 63.200 0.068 0.000 0.844 71 S HN 0.335 nan 8.310 nan 0.000 0.459 72 L N 1.704 122.967 121.223 0.066 0.000 2.042 72 L HA -0.036 4.304 4.340 0.000 0.000 0.210 72 L C 2.125 179.038 176.870 0.071 0.000 1.076 72 L CA 1.624 56.499 54.840 0.058 0.000 0.749 72 L CB -0.721 41.365 42.059 0.044 0.000 0.893 72 L HN 0.132 nan 8.230 nan 0.000 0.432 73 V N -0.413 119.552 119.914 0.086 0.000 2.427 73 V HA -0.246 3.874 4.120 0.000 0.000 0.248 73 V C 2.496 178.629 176.094 0.064 0.000 1.051 73 V CA 1.368 63.716 62.300 0.080 0.000 1.048 73 V CB -0.497 31.382 31.823 0.094 0.000 0.666 73 V HN 0.358 nan 8.190 nan 0.000 0.456 74 I N 0.614 121.223 120.570 0.065 0.000 2.315 74 I HA -0.178 3.992 4.170 0.000 0.000 0.248 74 I C 2.645 178.787 176.117 0.042 0.000 1.117 74 I CA 1.885 63.213 61.300 0.046 0.000 1.404 74 I CB -1.520 36.512 38.000 0.052 0.000 1.071 74 I HN 0.308 nan 8.210 nan 0.000 0.419 75 A N 0.578 123.428 122.820 0.049 0.000 1.930 75 A HA -0.107 4.213 4.320 0.000 0.000 0.217 75 A C 2.349 179.956 177.584 0.038 0.000 1.175 75 A CA 1.073 53.133 52.037 0.039 0.000 0.627 75 A CB -0.665 18.359 19.000 0.039 0.000 0.815 75 A HN 0.397 nan 8.150 nan 0.000 0.443 76 L N -0.787 120.481 121.223 0.075 0.000 2.240 76 L HA -0.033 4.307 4.340 0.000 0.000 0.211 76 L C 2.286 179.231 176.870 0.124 0.000 1.106 76 L CA 0.537 55.464 54.840 0.143 0.000 0.793 76 L CB -0.331 41.831 42.059 0.172 0.000 0.927 76 L HN 0.362 nan 8.230 nan 0.000 0.446 77 I N -0.319 120.287 120.570 0.061 0.000 2.286 77 I HA -0.285 3.885 4.170 0.000 0.000 0.245 77 I C 2.334 178.445 176.117 -0.009 0.000 1.104 77 I CA 1.238 62.551 61.300 0.023 0.000 1.397 77 I CB -0.088 37.903 38.000 -0.015 0.000 1.072 77 I HN 0.190 nan 8.210 nan 0.000 0.417 78 L N 0.087 121.302 121.223 -0.012 0.000 2.131 78 L HA -0.209 4.131 4.340 0.000 0.000 0.210 78 L C 2.360 179.202 176.870 -0.046 0.000 1.092 78 L CA 1.210 56.043 54.840 -0.012 0.000 0.759 78 L CB -0.329 41.747 42.059 0.029 0.000 0.903 78 L HN 0.298 nan 8.230 nan 0.000 0.435 79 L N -2.375 118.782 121.223 -0.110 0.000 2.202 79 L HA -0.111 4.229 4.340 0.000 0.000 0.205 79 L C 1.649 178.294 176.870 -0.375 0.000 1.083 79 L CA 1.219 55.875 54.840 -0.307 0.000 0.790 79 L CB -0.172 41.568 42.059 -0.532 0.000 0.942 79 L HN 0.252 nan 8.230 nan 0.000 0.452 80 Y N -1.428 118.872 120.300 0.001 0.000 2.432 80 Y HA 0.391 4.941 4.550 0.000 0.000 0.252 80 Y C 1.062 176.955 175.900 -0.011 0.000 1.097 80 Y CA -0.036 58.062 58.100 -0.002 0.000 1.250 80 Y CB 0.849 39.308 38.460 -0.001 0.000 1.245 80 Y HN -0.004 nan 8.280 nan 0.000 0.522 81 A N 0.485 123.367 122.820 0.104 0.000 3.045 81 A HA 0.142 4.462 4.320 0.000 0.000 0.244 81 A C -0.654 176.916 177.584 -0.023 0.000 0.917 81 A CA -0.511 51.550 52.037 0.041 0.000 1.075 81 A CB -0.376 18.644 19.000 0.034 0.000 1.202 81 A HN 0.204 nan 8.150 nan 0.000 0.486 82 N N 1.750 120.434 118.700 -0.026 0.000 2.440 82 N HA 0.070 4.810 4.740 0.000 0.000 0.265 82 N C -1.762 173.669 175.510 -0.131 0.000 1.239 82 N CA -0.433 52.572 53.050 -0.075 0.000 0.909 82 N CB 1.251 39.735 38.487 -0.005 0.000 1.066 82 N HN 0.152 nan 8.380 nan 0.000 0.474 83 P HA 0.110 nan 4.420 nan 0.000 0.255 83 P C 0.499 177.628 177.300 -0.283 0.000 1.248 83 P CA 0.537 63.442 63.100 -0.325 0.000 0.807 83 P CB 0.084 31.510 31.700 -0.457 0.000 1.150 84 F N -0.040 119.916 119.950 0.009 0.000 2.374 84 F HA -0.059 4.468 4.527 0.000 0.000 0.291 84 F C 2.366 178.172 175.800 0.011 0.000 1.084 84 F CA 0.336 58.341 58.000 0.009 0.000 1.413 84 F CB -0.746 38.259 39.000 0.008 0.000 1.099 84 F HN -0.281 nan 8.300 nan 0.000 0.534 85 V N -1.356 118.662 119.914 0.173 0.000 2.469 85 V HA -0.132 3.988 4.120 0.000 0.000 0.251 85 V C 2.161 178.300 176.094 0.076 0.000 1.064 85 V CA 2.120 64.485 62.300 0.109 0.000 1.066 85 V CB -1.745 30.123 31.823 0.074 0.000 0.667 85 V HN 0.321 nan 8.190 nan 0.000 0.461 86 G N 0.061 108.895 108.800 0.057 0.000 2.511 86 G HA2 0.006 3.966 3.960 0.000 0.000 0.217 86 G HA3 0.006 3.966 3.960 0.000 0.000 0.217 86 G C 1.480 176.408 174.900 0.047 0.000 1.133 86 G CA 0.683 45.806 45.100 0.039 0.000 0.792 86 G HN 0.543 nan 8.290 nan 0.000 0.539 87 L N 0.200 121.466 121.223 0.071 0.000 2.492 87 L HA 0.263 4.603 4.340 0.000 0.000 0.223 87 L C 0.732 177.640 176.870 0.064 0.000 1.132 87 L CA -0.175 54.709 54.840 0.073 0.000 0.850 87 L CB -0.179 41.949 42.059 0.114 0.000 0.966 87 L HN 0.086 nan 8.230 nan 0.000 0.454 88 L N 0.886 122.149 121.223 0.067 0.000 2.361 88 L HA 0.311 4.651 4.340 0.000 0.000 0.278 88 L C 1.130 178.021 176.870 0.036 0.000 1.113 88 L CA 0.102 54.972 54.840 0.051 0.000 0.849 88 L CB 0.068 42.161 42.059 0.057 0.000 1.155 88 L HN 0.257 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 45.112 45.100 0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925