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_D 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 2.906 123.325 120.400 0.033 0.000 2.348 2 D HA 0.356 4.996 4.640 -0.000 0.000 0.249 2 D C 0.728 177.082 176.300 0.091 0.000 1.110 2 D CA -0.697 53.342 54.000 0.065 0.000 0.967 2 D CB 0.945 41.795 40.800 0.084 0.000 1.139 2 D HN 0.699 nan 8.370 nan 0.000 0.466 3 M N 1.037 120.679 119.600 0.069 0.000 2.229 3 M HA 0.019 4.499 4.480 -0.000 0.000 0.264 3 M C 1.331 177.683 176.300 0.086 0.000 1.063 3 M CA 1.153 56.492 55.300 0.066 0.000 1.114 3 M CB -0.675 31.952 32.600 0.046 0.000 1.387 3 M HN 0.610 nan 8.290 nan 0.000 0.420 4 L N -0.633 120.643 121.223 0.089 0.000 2.056 4 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 4 L C 2.123 179.055 176.870 0.103 0.000 1.078 4 L CA 1.832 56.714 54.840 0.071 0.000 0.749 4 L CB -1.120 40.964 42.059 0.041 0.000 0.901 4 L HN 0.428 nan 8.230 nan 0.000 0.433 5 F N -0.273 119.677 119.950 0.000 0.000 2.134 5 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 5 F C 2.330 178.127 175.800 -0.004 0.000 1.097 5 F CA 1.236 59.235 58.000 -0.003 0.000 1.264 5 F CB -0.066 38.932 39.000 -0.004 0.000 1.001 5 F HN 0.200 nan 8.300 nan 0.000 0.479 6 A N 0.199 123.185 122.820 0.277 0.000 1.877 6 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 6 A C 2.121 179.777 177.584 0.119 0.000 1.186 6 A CA 1.843 53.971 52.037 0.152 0.000 0.620 6 A CB -0.634 18.411 19.000 0.076 0.000 0.822 6 A HN 0.389 nan 8.150 nan 0.000 0.443 7 K N -0.963 119.496 120.400 0.098 0.000 2.097 7 K HA -0.085 4.234 4.320 -0.000 0.000 0.206 7 K C 2.109 178.744 176.600 0.058 0.000 1.049 7 K CA 1.626 57.956 56.287 0.071 0.000 0.933 7 K CB -0.366 32.167 32.500 0.055 0.000 0.717 7 K HN 0.466 nan 8.250 nan 0.000 0.442 8 T N 0.969 115.554 114.554 0.052 0.000 2.684 8 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 8 T C 1.971 176.685 174.700 0.023 0.000 1.036 8 T CA 1.709 63.811 62.100 0.004 0.000 1.148 8 T CB -0.181 68.634 68.868 -0.089 0.000 0.863 8 T HN 0.236 nan 8.240 nan 0.000 0.436 9 V N -0.143 119.820 119.914 0.081 0.000 2.788 9 V HA 0.062 4.182 4.120 -0.000 0.000 0.251 9 V C 2.267 178.376 176.094 0.025 0.000 1.068 9 V CA 0.902 63.243 62.300 0.069 0.000 1.090 9 V CB -0.700 31.203 31.823 0.134 0.000 0.710 9 V HN 0.292 nan 8.190 nan 0.000 0.467 10 V N 0.273 120.202 119.914 0.025 0.000 2.427 10 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 10 V C 2.540 178.657 176.094 0.037 0.000 1.051 10 V CA 2.412 64.707 62.300 -0.008 0.000 1.048 10 V CB -0.249 31.586 31.823 0.021 0.000 0.666 10 V HN 0.537 nan 8.190 nan 0.000 0.456 11 L N -0.447 120.806 121.223 0.050 0.000 2.131 11 L HA -0.029 4.311 4.340 -0.000 0.000 0.206 11 L C 2.687 179.570 176.870 0.023 0.000 1.087 11 L CA 1.258 56.126 54.840 0.048 0.000 0.767 11 L CB -0.737 41.340 42.059 0.030 0.000 0.917 11 L HN 0.339 nan 8.230 nan 0.000 0.441 12 A N 0.289 123.115 122.820 0.009 0.000 1.902 12 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 12 A C 2.493 180.077 177.584 0.001 0.000 1.181 12 A CA 1.781 53.818 52.037 -0.001 0.000 0.623 12 A CB -0.644 18.352 19.000 -0.006 0.000 0.818 12 A HN 0.391 nan 8.150 nan 0.000 0.443 13 A N -0.948 121.871 122.820 -0.002 0.000 2.015 13 A HA 0.008 4.327 4.320 -0.000 0.000 0.219 13 A C 2.376 179.968 177.584 0.014 0.000 1.163 13 A CA 1.828 53.858 52.037 -0.012 0.000 0.646 13 A CB -0.614 18.354 19.000 -0.054 0.000 0.806 13 A HN 0.428 nan 8.150 nan 0.000 0.448 14 S N -0.319 115.408 115.700 0.045 0.000 2.387 14 S HA 0.054 4.524 4.470 -0.000 0.000 0.226 14 S C 2.287 176.912 174.600 0.042 0.000 1.026 14 S CA 0.937 59.190 58.200 0.088 0.000 0.972 14 S CB -0.307 62.972 63.200 0.132 0.000 0.814 14 S HN 0.766 nan 8.310 nan 0.000 0.477 15 A N 1.101 123.931 122.820 0.016 0.000 1.902 15 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 15 A C 2.300 179.887 177.584 0.004 0.000 1.181 15 A CA 1.441 53.476 52.037 -0.002 0.000 0.623 15 A CB -0.877 18.115 19.000 -0.012 0.000 0.818 15 A HN 0.339 nan 8.150 nan 0.000 0.443 16 V N -0.102 119.817 119.914 0.007 0.000 2.343 16 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 16 V C 2.804 178.907 176.094 0.016 0.000 1.051 16 V CA 1.950 64.255 62.300 0.008 0.000 1.036 16 V CB -1.369 30.456 31.823 0.004 0.000 0.654 16 V HN 0.617 nan 8.190 nan 0.000 0.451 17 G N -0.563 108.253 108.800 0.026 0.000 2.422 17 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 17 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 17 G C 1.736 176.660 174.900 0.039 0.000 1.146 17 G CA 1.022 46.145 45.100 0.039 0.000 0.769 17 G HN 0.600 nan 8.290 nan 0.000 0.547 18 A N 0.841 123.681 122.820 0.033 0.000 1.897 18 A HA 0.231 4.551 4.320 -0.000 0.000 0.215 18 A C 2.702 180.299 177.584 0.022 0.000 1.181 18 A CA 1.916 53.969 52.037 0.027 0.000 0.620 18 A CB -0.995 18.012 19.000 0.011 0.000 0.821 18 A HN 0.480 nan 8.150 nan 0.000 0.443 19 G N -1.034 107.775 108.800 0.015 0.000 2.422 19 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.218 19 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.218 19 G C 1.547 176.457 174.900 0.017 0.000 1.146 19 G CA 1.656 46.764 45.100 0.013 0.000 0.769 19 G HN 0.424 nan 8.290 nan 0.000 0.547 20 T N 1.560 116.125 114.554 0.019 0.000 2.777 20 T HA 0.058 4.408 4.350 -0.000 0.000 0.266 20 T C 2.806 177.521 174.700 0.025 0.000 1.040 20 T CA 1.336 63.448 62.100 0.020 0.000 1.141 20 T CB -0.313 68.566 68.868 0.020 0.000 0.868 20 T HN 0.363 nan 8.240 nan 0.000 0.444 21 A N 1.715 124.554 122.820 0.031 0.000 1.972 21 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 21 A C 2.144 179.749 177.584 0.036 0.000 1.169 21 A CA 1.193 53.253 52.037 0.038 0.000 0.635 21 A CB -0.512 18.516 19.000 0.046 0.000 0.810 21 A HN 0.314 nan 8.150 nan 0.000 0.446 22 M N -0.350 119.267 119.600 0.029 0.000 2.557 22 M HA 0.087 4.567 4.480 -0.000 0.000 0.259 22 M C 1.729 178.041 176.300 0.020 0.000 1.086 22 M CA 0.545 55.860 55.300 0.025 0.000 1.096 22 M CB -1.158 31.455 32.600 0.022 0.000 1.424 22 M HN 0.430 nan 8.290 nan 0.000 0.488 23 I N 0.305 120.887 120.570 0.019 0.000 2.530 23 I HA -0.251 3.919 4.170 -0.000 0.000 0.257 23 I C 2.390 178.516 176.117 0.015 0.000 1.179 23 I CA 0.885 62.195 61.300 0.016 0.000 1.440 23 I CB -0.587 37.422 38.000 0.015 0.000 1.087 23 I HN 0.214 nan 8.210 nan 0.000 0.440 24 A N 1.087 123.919 122.820 0.020 0.000 2.076 24 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 24 A C 2.418 180.006 177.584 0.008 0.000 1.160 24 A CA 1.656 53.704 52.037 0.019 0.000 0.653 24 A CB -1.231 17.787 19.000 0.031 0.000 0.801 24 A HN 0.476 nan 8.150 nan 0.000 0.455 25 G N 0.125 108.929 108.800 0.007 0.000 2.479 25 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 25 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 25 G C 1.395 176.296 174.900 0.001 0.000 1.115 25 G CA 0.994 46.095 45.100 0.001 0.000 0.757 25 G HN 0.539 nan 8.290 nan 0.000 0.560 26 I N 1.214 121.787 120.570 0.004 0.000 2.194 26 I HA -0.183 3.987 4.170 -0.000 0.000 0.246 26 I C 3.056 179.174 176.117 0.002 0.000 1.093 26 I CA 1.143 62.446 61.300 0.004 0.000 1.355 26 I CB -0.516 37.487 38.000 0.005 0.000 1.046 26 I HN 0.256 nan 8.210 nan 0.000 0.413 27 G N 1.573 110.373 108.800 -0.000 0.000 2.511 27 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 27 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 27 G C -0.561 174.337 174.900 -0.005 0.000 1.218 27 G CA 0.806 45.904 45.100 -0.004 0.000 0.788 27 G HN 0.299 nan 8.290 nan 0.000 0.560 28 P HA -0.045 nan 4.420 nan 0.000 0.218 28 P C 2.067 179.368 177.300 0.002 0.000 1.148 28 P CA 1.674 64.767 63.100 -0.012 0.000 0.822 28 P CB -0.422 31.262 31.700 -0.027 0.000 0.784 29 G N -0.304 108.498 108.800 0.003 0.000 2.421 29 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 29 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 29 G C 1.614 176.527 174.900 0.022 0.000 1.171 29 G CA 0.799 45.905 45.100 0.010 0.000 0.775 29 G HN 0.149 nan 8.290 nan 0.000 0.543 30 V N 1.518 121.445 119.914 0.021 0.000 2.261 30 V HA -0.059 4.061 4.120 -0.000 0.000 0.246 30 V C 3.156 179.284 176.094 0.057 0.000 1.047 30 V CA 2.152 64.472 62.300 0.033 0.000 1.015 30 V CB -1.179 30.653 31.823 0.016 0.000 0.642 30 V HN 0.435 nan 8.190 nan 0.000 0.446 31 G N -1.194 107.630 108.800 0.040 0.000 2.421 31 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 31 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 31 G C 1.514 176.476 174.900 0.104 0.000 1.171 31 G CA 0.780 45.914 45.100 0.058 0.000 0.775 31 G HN 0.557 nan 8.290 nan 0.000 0.543 32 Q N -0.003 119.834 119.800 0.062 0.000 2.167 32 Q HA 0.034 4.374 4.340 -0.000 0.000 0.202 32 Q C 2.797 178.829 176.000 0.054 0.000 0.970 32 Q CA 0.821 56.655 55.803 0.051 0.000 0.855 32 Q CB -0.230 28.521 28.738 0.022 0.000 0.911 32 Q HN 0.457 nan 8.270 nan 0.000 0.438 33 G N 0.140 108.977 108.800 0.061 0.000 2.418 33 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 33 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 33 G C 1.167 176.103 174.900 0.059 0.000 1.158 33 G CA 0.691 45.821 45.100 0.049 0.000 0.771 33 G HN 0.381 nan 8.290 nan 0.000 0.545 34 Y N 2.019 122.316 120.300 -0.005 0.000 2.128 34 Y HA -0.040 4.510 4.550 0.000 0.000 0.284 34 Y C 2.921 178.818 175.900 -0.004 0.000 1.154 34 Y CA 1.661 59.759 58.100 -0.004 0.000 1.149 34 Y CB -0.408 38.050 38.460 -0.003 0.000 0.976 34 Y HN 0.242 nan 8.280 nan 0.000 0.505 35 A N 0.540 123.396 122.820 0.060 0.000 1.940 35 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 35 A C 2.402 179.926 177.584 -0.100 0.000 1.176 35 A CA 1.931 53.953 52.037 -0.025 0.000 0.631 35 A CB -1.502 17.534 19.000 0.060 0.000 0.814 35 A HN 0.645 nan 8.150 nan 0.000 0.446 36 A N -0.514 122.266 122.820 -0.067 0.000 1.930 36 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 36 A C 2.400 179.922 177.584 -0.103 0.000 1.175 36 A CA 1.839 53.837 52.037 -0.064 0.000 0.627 36 A CB -1.326 17.653 19.000 -0.034 0.000 0.815 36 A HN 0.714 nan 8.150 nan 0.000 0.443 37 G N -0.173 108.535 108.800 -0.153 0.000 2.418 37 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 37 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 37 G C 1.581 176.356 174.900 -0.207 0.000 1.158 37 G CA 1.032 46.028 45.100 -0.173 0.000 0.771 37 G HN 0.408 nan 8.290 nan 0.000 0.545 38 K N 0.960 121.177 120.400 -0.306 0.000 2.155 38 K HA 0.134 4.454 4.320 -0.000 0.000 0.203 38 K C 2.790 179.310 176.600 -0.132 0.000 1.052 38 K CA 1.030 57.169 56.287 -0.247 0.000 0.948 38 K CB -0.632 31.686 32.500 -0.303 0.000 0.728 38 K HN 0.276 nan 8.250 nan 0.000 0.448 39 A N 1.098 123.852 122.820 -0.110 0.000 1.930 39 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 39 A C 2.495 180.045 177.584 -0.056 0.000 1.175 39 A CA 1.291 53.289 52.037 -0.066 0.000 0.627 39 A CB -0.574 18.396 19.000 -0.051 0.000 0.815 39 A HN 0.042 nan 8.150 nan 0.000 0.443 40 V N 0.063 119.939 119.914 -0.064 0.000 2.295 40 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 40 V C 2.525 178.591 176.094 -0.047 0.000 1.049 40 V CA 2.302 64.572 62.300 -0.050 0.000 1.024 40 V CB -0.628 31.165 31.823 -0.050 0.000 0.648 40 V HN 0.792 nan 8.190 nan 0.000 0.447 41 E N -0.320 119.845 120.200 -0.060 0.000 2.153 41 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 41 E C 2.235 178.812 176.600 -0.039 0.000 0.988 41 E CA 1.452 57.822 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 0.566 nan 8.360 nan 0.000 0.466 42 S N -0.277 115.398 115.700 -0.042 0.000 2.425 42 S HA -0.076 4.394 4.470 -0.000 0.000 0.225 42 S C 1.992 176.578 174.600 -0.023 0.000 1.024 42 S CA 0.808 58.989 58.200 -0.031 0.000 0.951 42 S CB 0.364 63.545 63.200 -0.031 0.000 0.796 42 S HN 0.413 nan 8.310 nan 0.000 0.498 43 V N 0.203 120.102 119.914 -0.025 0.000 2.667 43 V HA 0.144 4.264 4.120 -0.000 0.000 0.252 43 V C 2.174 178.258 176.094 -0.017 0.000 1.065 43 V CA 1.200 63.489 62.300 -0.019 0.000 1.083 43 V CB -1.268 30.544 31.823 -0.019 0.000 0.692 43 V HN 0.363 nan 8.190 nan 0.000 0.468 44 A N 0.713 123.522 122.820 -0.019 0.000 1.873 44 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 44 A C 2.508 180.084 177.584 -0.013 0.000 1.186 44 A CA 1.803 53.830 52.037 -0.016 0.000 0.616 44 A CB -0.605 18.385 19.000 -0.018 0.000 0.823 44 A HN 0.488 nan 8.150 nan 0.000 0.442 45 R N -0.807 119.684 120.500 -0.014 0.000 2.193 45 R HA 0.028 4.368 4.340 -0.000 0.000 0.213 45 R C -0.100 176.194 176.300 -0.010 0.000 1.055 45 R CA 0.860 56.953 56.100 -0.012 0.000 0.995 45 R CB 0.064 30.357 30.300 -0.012 0.000 0.893 45 R HN 0.584 nan 8.270 nan 0.000 0.459 46 Q N -0.692 119.101 119.800 -0.011 0.000 3.557 46 Q HA 0.184 4.524 4.340 -0.000 0.000 0.264 46 Q C -2.357 173.637 176.000 -0.009 0.000 0.850 46 Q CA -1.439 54.359 55.803 -0.009 0.000 0.833 46 Q CB 2.006 30.739 28.738 -0.009 0.000 1.505 46 Q HN 0.111 nan 8.270 nan 0.000 0.402 47 P HA -0.213 nan 4.420 nan 0.000 0.220 47 P C 0.529 177.825 177.300 -0.007 0.000 1.144 47 P CA 1.416 64.511 63.100 -0.008 0.000 0.800 47 P CB 0.370 32.066 31.700 -0.007 0.000 0.772 48 E N -0.176 120.020 120.200 -0.006 0.000 2.274 48 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 48 E C 1.612 178.209 176.600 -0.005 0.000 0.996 48 E CA 1.087 57.484 56.400 -0.005 0.000 0.840 48 E CB -0.822 28.876 29.700 -0.004 0.000 0.772 48 E HN 0.189 nan 8.360 nan 0.000 0.491 49 A N 0.875 123.692 122.820 -0.006 0.000 2.507 49 A HA 0.164 4.484 4.320 -0.000 0.000 0.270 49 A C 1.586 179.166 177.584 -0.007 0.000 1.318 49 A CA -0.252 51.782 52.037 -0.006 0.000 0.924 49 A CB -0.249 18.747 19.000 -0.006 0.000 1.061 49 A HN 0.083 nan 8.150 nan 0.000 0.516 50 K N 0.226 120.622 120.400 -0.008 0.000 2.063 50 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 50 K C 1.947 178.542 176.600 -0.008 0.000 1.048 50 K CA 1.688 57.970 56.287 -0.009 0.000 0.928 50 K CB -0.387 32.108 32.500 -0.008 0.000 0.713 50 K HN 0.420 nan 8.250 nan 0.000 0.442 51 G N 1.017 109.813 108.800 -0.006 0.000 2.459 51 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 51 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 51 G C 1.076 175.973 174.900 -0.005 0.000 1.183 51 G CA 1.182 46.279 45.100 -0.005 0.000 0.776 51 G HN 0.328 nan 8.290 nan 0.000 0.552 52 D N 0.408 120.805 120.400 -0.004 0.000 2.144 52 D HA -0.041 4.599 4.640 -0.000 0.000 0.199 52 D C 2.556 178.853 176.300 -0.005 0.000 0.984 52 D CA 0.353 54.350 54.000 -0.003 0.000 0.834 52 D CB -0.151 40.648 40.800 -0.003 0.000 0.955 52 D HN 0.367 nan 8.370 nan 0.000 0.465 53 I N 0.457 121.023 120.570 -0.007 0.000 2.179 53 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 53 I C 2.325 178.435 176.117 -0.011 0.000 1.088 53 I CA 0.882 62.175 61.300 -0.011 0.000 1.357 53 I CB -0.046 37.945 38.000 -0.015 0.000 1.051 53 I HN -0.030 nan 8.210 nan 0.000 0.409 54 I N 0.033 120.597 120.570 -0.010 0.000 2.406 54 I HA -0.214 3.956 4.170 -0.000 0.000 0.249 54 I C 2.718 178.831 176.117 -0.007 0.000 1.122 54 I CA 1.274 62.568 61.300 -0.010 0.000 1.431 54 I CB -0.206 37.789 38.000 -0.009 0.000 1.087 54 I HN 0.296 nan 8.210 nan 0.000 0.424 55 S N -0.235 115.462 115.700 -0.005 0.000 2.383 55 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 55 S C 1.959 176.559 174.600 -0.001 0.000 1.026 55 S CA 1.638 59.837 58.200 -0.003 0.000 0.981 55 S CB -0.716 62.483 63.200 -0.002 0.000 0.818 55 S HN 0.319 nan 8.310 nan 0.000 0.472 56 T N 2.209 116.762 114.554 -0.001 0.000 2.821 56 T HA 0.072 4.422 4.350 -0.000 0.000 0.267 56 T C 1.721 176.422 174.700 0.003 0.000 1.046 56 T CA 1.407 63.508 62.100 0.002 0.000 1.139 56 T CB -0.389 68.481 68.868 0.002 0.000 0.871 56 T HN 0.448 nan 8.240 nan 0.000 0.454 57 M N 0.882 120.480 119.600 -0.002 0.000 2.117 57 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 57 M C 2.102 178.402 176.300 0.000 0.000 1.065 57 M CA 1.586 56.885 55.300 -0.002 0.000 1.114 57 M CB -0.233 32.360 32.600 -0.011 0.000 1.361 57 M HN 0.085 nan 8.290 nan 0.000 0.408 58 V N 0.665 120.578 119.914 -0.002 0.000 2.379 58 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 58 V C 2.378 178.471 176.094 -0.001 0.000 1.044 58 V CA 1.450 63.749 62.300 -0.002 0.000 1.036 58 V CB -0.621 31.200 31.823 -0.003 0.000 0.664 58 V HN 0.555 nan 8.190 nan 0.000 0.453 59 L N 0.372 121.596 121.223 0.001 0.000 1.994 59 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 59 L C 2.433 179.306 176.870 0.004 0.000 1.071 59 L CA 2.284 57.126 54.840 0.003 0.000 0.745 59 L CB -0.972 41.090 42.059 0.004 0.000 0.892 59 L HN 0.444 nan 8.230 nan 0.000 0.431 60 G N -1.293 107.513 108.800 0.008 0.000 2.422 60 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 60 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 60 G C 1.406 176.312 174.900 0.011 0.000 1.146 60 G CA 0.455 45.564 45.100 0.014 0.000 0.769 60 G HN 0.477 nan 8.290 nan 0.000 0.547 61 Q N 0.021 119.826 119.800 0.009 0.000 2.119 61 Q HA 0.071 4.411 4.340 -0.000 0.000 0.201 61 Q C 3.024 179.018 176.000 -0.009 0.000 0.972 61 Q CA 0.979 56.785 55.803 0.004 0.000 0.847 61 Q CB -0.209 28.531 28.738 0.003 0.000 0.903 61 Q HN 0.476 nan 8.270 nan 0.000 0.433 62 A N 0.354 123.168 122.820 -0.010 0.000 1.908 62 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 62 A C 2.299 179.866 177.584 -0.028 0.000 1.181 62 A CA 1.389 53.414 52.037 -0.019 0.000 0.627 62 A CB -0.707 18.286 19.000 -0.012 0.000 0.818 62 A HN 0.217 nan 8.150 nan 0.000 0.445 63 V N -0.265 119.638 119.914 -0.018 0.000 2.343 63 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 63 V C 2.945 179.017 176.094 -0.038 0.000 1.051 63 V CA 1.854 64.142 62.300 -0.020 0.000 1.036 63 V CB -1.083 30.738 31.823 -0.003 0.000 0.654 63 V HN 0.606 nan 8.190 nan 0.000 0.451 64 A N -0.276 122.527 122.820 -0.028 0.000 2.172 64 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 64 A C 2.108 179.655 177.584 -0.061 0.000 1.154 64 A CA 1.568 53.585 52.037 -0.033 0.000 0.701 64 A CB -0.366 18.628 19.000 -0.009 0.000 0.789 64 A HN 0.573 nan 8.150 nan 0.000 0.465 65 E N 0.575 120.731 120.200 -0.074 0.000 2.299 65 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 65 E C 2.037 178.529 176.600 -0.179 0.000 0.998 65 E CA 1.186 57.529 56.400 -0.094 0.000 0.851 65 E CB -0.282 29.377 29.700 -0.069 0.000 0.795 65 E HN 0.642 nan 8.360 nan 0.000 0.492 66 S N -0.644 114.908 115.700 -0.245 0.000 2.370 66 S HA -0.239 4.231 4.470 -0.000 0.000 0.226 66 S C 2.175 176.214 174.600 -0.934 0.000 1.033 66 S CA 1.829 59.722 58.200 -0.512 0.000 1.011 66 S CB -1.348 61.590 63.200 -0.436 0.000 0.852 66 S HN 0.435 nan 8.310 nan 0.000 0.457 67 T N -1.459 112.741 114.554 -0.591 0.000 2.995 67 T HA 0.202 4.552 4.350 -0.000 0.000 0.269 67 T C 1.944 176.535 174.700 -0.183 0.000 1.091 67 T CA 0.929 62.799 62.100 -0.384 0.000 1.128 67 T CB -0.990 67.844 68.868 -0.056 0.000 0.891 67 T HN 0.491 nan 8.240 nan 0.000 0.492 68 G N 1.878 110.577 108.800 -0.169 0.000 2.408 68 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.217 68 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.217 68 G C 1.438 176.293 174.900 -0.075 0.000 1.150 68 G CA 0.575 45.625 45.100 -0.084 0.000 0.776 68 G HN 0.454 nan 8.290 nan 0.000 0.542 69 I N 0.255 120.736 120.570 -0.149 0.000 2.315 69 I HA -0.054 4.116 4.170 -0.000 0.000 0.248 69 I C 2.493 178.634 176.117 0.041 0.000 1.117 69 I CA 0.471 61.725 61.300 -0.075 0.000 1.404 69 I CB -1.264 36.672 38.000 -0.107 0.000 1.071 69 I HN 0.135 nan 8.210 nan 0.000 0.419 70 Y N 1.267 121.574 120.300 0.012 0.000 2.128 70 Y HA -0.162 4.388 4.550 -0.000 0.000 0.284 70 Y C 3.024 178.933 175.900 0.014 0.000 1.154 70 Y CA 0.907 59.014 58.100 0.012 0.000 1.149 70 Y CB -1.482 36.984 38.460 0.010 0.000 0.976 70 Y HN 0.093 nan 8.280 nan 0.000 0.505 71 S N -0.083 115.718 115.700 0.167 0.000 2.368 71 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 71 S C 2.104 176.750 174.600 0.076 0.000 1.030 71 S CA 1.078 59.339 58.200 0.102 0.000 0.999 71 S CB -0.667 62.573 63.200 0.068 0.000 0.844 71 S HN 0.337 nan 8.310 nan 0.000 0.459 72 L N 1.747 123.009 121.223 0.064 0.000 2.042 72 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 72 L C 2.129 179.041 176.870 0.070 0.000 1.076 72 L CA 1.646 56.520 54.840 0.057 0.000 0.749 72 L CB -0.751 41.334 42.059 0.042 0.000 0.893 72 L HN 0.133 nan 8.230 nan 0.000 0.432 73 V N -0.379 119.586 119.914 0.085 0.000 2.358 73 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 73 V C 2.510 178.642 176.094 0.065 0.000 1.047 73 V CA 1.423 63.771 62.300 0.080 0.000 1.035 73 V CB -0.496 31.385 31.823 0.096 0.000 0.658 73 V HN 0.365 nan 8.190 nan 0.000 0.452 74 I N 0.593 121.203 120.570 0.066 0.000 2.286 74 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 74 I C 2.655 178.797 176.117 0.042 0.000 1.115 74 I CA 1.911 63.239 61.300 0.046 0.000 1.392 74 I CB -1.520 36.512 38.000 0.052 0.000 1.065 74 I HN 0.312 nan 8.210 nan 0.000 0.418 75 A N 0.680 123.529 122.820 0.049 0.000 1.930 75 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 75 A C 2.354 179.960 177.584 0.037 0.000 1.175 75 A CA 1.087 53.147 52.037 0.037 0.000 0.627 75 A CB -0.701 18.322 19.000 0.038 0.000 0.815 75 A HN 0.398 nan 8.150 nan 0.000 0.443 76 L N -0.714 120.553 121.223 0.074 0.000 2.217 76 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 76 L C 2.317 179.260 176.870 0.122 0.000 1.107 76 L CA 0.618 55.543 54.840 0.141 0.000 0.783 76 L CB -0.377 41.786 42.059 0.172 0.000 0.919 76 L HN 0.367 nan 8.230 nan 0.000 0.442 77 I N -0.306 120.300 120.570 0.059 0.000 2.202 77 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 77 I C 2.347 178.457 176.117 -0.011 0.000 1.091 77 I CA 1.285 62.598 61.300 0.022 0.000 1.368 77 I CB -0.132 37.859 38.000 -0.015 0.000 1.058 77 I HN 0.190 nan 8.210 nan 0.000 0.410 78 L N 0.119 121.333 121.223 -0.015 0.000 2.131 78 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 78 L C 2.362 179.203 176.870 -0.049 0.000 1.092 78 L CA 1.202 56.033 54.840 -0.014 0.000 0.759 78 L CB -0.339 41.737 42.059 0.028 0.000 0.903 78 L HN 0.302 nan 8.230 nan 0.000 0.435 79 L N -2.410 118.746 121.223 -0.112 0.000 2.202 79 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 79 L C 1.638 178.278 176.870 -0.382 0.000 1.083 79 L CA 1.187 55.840 54.840 -0.311 0.000 0.790 79 L CB -0.163 41.577 42.059 -0.531 0.000 0.942 79 L HN 0.246 nan 8.230 nan 0.000 0.452 80 Y N -1.384 118.916 120.300 0.001 0.000 2.471 80 Y HA 0.394 4.944 4.550 0.000 0.000 0.249 80 Y C 1.054 176.947 175.900 -0.011 0.000 1.116 80 Y CA -0.053 58.045 58.100 -0.002 0.000 1.240 80 Y CB 0.844 39.303 38.460 -0.001 0.000 1.251 80 Y HN 0.001 nan 8.280 nan 0.000 0.527 81 A N 0.484 123.367 122.820 0.104 0.000 3.045 81 A HA 0.144 4.464 4.320 -0.000 0.000 0.244 81 A C -0.633 176.936 177.584 -0.024 0.000 0.917 81 A CA -0.513 51.548 52.037 0.041 0.000 1.075 81 A CB -0.366 18.654 19.000 0.034 0.000 1.202 81 A HN 0.200 nan 8.150 nan 0.000 0.486 82 N N 1.733 120.417 118.700 -0.027 0.000 2.440 82 N HA 0.070 4.810 4.740 -0.000 0.000 0.265 82 N C -1.769 173.662 175.510 -0.132 0.000 1.239 82 N CA -0.423 52.581 53.050 -0.076 0.000 0.909 82 N CB 1.258 39.741 38.487 -0.006 0.000 1.066 82 N HN 0.154 nan 8.380 nan 0.000 0.474 83 P HA 0.113 nan 4.420 nan 0.000 0.251 83 P C 0.578 177.708 177.300 -0.283 0.000 1.223 83 P CA 0.524 63.430 63.100 -0.323 0.000 0.796 83 P CB 0.101 31.531 31.700 -0.450 0.000 1.068 84 F N 0.132 120.087 119.950 0.009 0.000 2.317 84 F HA -0.077 4.450 4.527 0.000 0.000 0.293 84 F C 2.389 178.195 175.800 0.011 0.000 1.085 84 F CA 0.455 58.461 58.000 0.009 0.000 1.390 84 F CB -0.921 38.083 39.000 0.008 0.000 1.077 84 F HN -0.278 nan 8.300 nan 0.000 0.517 85 V N -1.239 118.778 119.914 0.172 0.000 2.469 85 V HA -0.148 3.972 4.120 -0.000 0.000 0.251 85 V C 2.160 178.299 176.094 0.075 0.000 1.064 85 V CA 2.117 64.482 62.300 0.108 0.000 1.066 85 V CB -1.770 30.097 31.823 0.074 0.000 0.667 85 V HN 0.331 nan 8.190 nan 0.000 0.461 86 G N 0.002 108.836 108.800 0.056 0.000 2.511 86 G HA2 0.017 3.977 3.960 -0.000 0.000 0.217 86 G HA3 0.017 3.977 3.960 -0.000 0.000 0.217 86 G C 1.470 176.398 174.900 0.046 0.000 1.133 86 G CA 0.667 45.790 45.100 0.038 0.000 0.792 86 G HN 0.546 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 0.256 4.596 4.340 -0.000 0.000 0.223 87 L C 0.730 177.638 176.870 0.064 0.000 1.132 87 L CA -0.127 54.757 54.840 0.073 0.000 0.850 87 L CB -0.142 41.985 42.059 0.114 0.000 0.966 87 L HN 0.083 nan 8.230 nan 0.000 0.454 88 L N 1.520 122.783 121.223 0.066 0.000 2.515 88 L HA 0.221 4.561 4.340 -0.000 0.000 0.281 88 L C 1.234 178.126 176.870 0.036 0.000 1.131 88 L CA -0.074 54.797 54.840 0.050 0.000 0.905 88 L CB -0.635 41.458 42.059 0.056 0.000 1.246 88 L HN 0.251 nan 8.230 nan 0.000 0.463 89 G N 0.000 108.816 108.800 0.027 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 0.021 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925