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_O 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 32.473 32.600 -0.212 0.000 1.302 2 D N 2.899 123.318 120.400 0.032 0.000 2.348 2 D HA 0.353 4.992 4.640 -0.001 0.000 0.249 2 D C 0.712 177.066 176.300 0.090 0.000 1.110 2 D CA -0.682 53.356 54.000 0.064 0.000 0.967 2 D CB 0.919 41.769 40.800 0.083 0.000 1.139 2 D HN 0.699 nan 8.370 nan 0.000 0.466 3 M N 0.939 120.580 119.600 0.069 0.000 2.229 3 M HA 0.034 4.513 4.480 -0.001 0.000 0.264 3 M C 1.349 177.701 176.300 0.086 0.000 1.063 3 M CA 1.117 56.456 55.300 0.066 0.000 1.114 3 M CB -0.695 31.933 32.600 0.045 0.000 1.387 3 M HN 0.602 nan 8.290 nan 0.000 0.420 4 L N -0.589 120.687 121.223 0.088 0.000 2.056 4 L HA -0.087 4.253 4.340 -0.001 0.000 0.207 4 L C 2.130 179.062 176.870 0.105 0.000 1.078 4 L CA 1.857 56.739 54.840 0.070 0.000 0.749 4 L CB -1.112 40.972 42.059 0.041 0.000 0.901 4 L HN 0.432 nan 8.230 nan 0.000 0.433 5 F N -0.371 119.579 119.950 -0.000 0.000 2.134 5 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 5 F C 2.320 178.117 175.800 -0.005 0.000 1.097 5 F CA 1.179 59.177 58.000 -0.003 0.000 1.264 5 F CB -0.058 38.939 39.000 -0.005 0.000 1.001 5 F HN 0.194 nan 8.300 nan 0.000 0.479 6 A N 0.221 123.208 122.820 0.279 0.000 1.877 6 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 6 A C 2.127 179.782 177.584 0.118 0.000 1.186 6 A CA 1.801 53.929 52.037 0.152 0.000 0.620 6 A CB -0.643 18.402 19.000 0.076 0.000 0.822 6 A HN 0.378 nan 8.150 nan 0.000 0.443 7 K N -0.959 119.499 120.400 0.098 0.000 2.097 7 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 7 K C 2.113 178.748 176.600 0.057 0.000 1.049 7 K CA 1.691 58.021 56.287 0.071 0.000 0.933 7 K CB -0.374 32.159 32.500 0.055 0.000 0.717 7 K HN 0.471 nan 8.250 nan 0.000 0.442 8 T N 0.883 115.468 114.554 0.051 0.000 2.708 8 T HA -0.124 4.226 4.350 -0.001 0.000 0.266 8 T C 1.949 176.661 174.700 0.021 0.000 1.037 8 T CA 1.639 63.740 62.100 0.002 0.000 1.146 8 T CB -0.142 68.672 68.868 -0.091 0.000 0.865 8 T HN 0.234 nan 8.240 nan 0.000 0.435 9 V N -0.148 119.814 119.914 0.080 0.000 2.788 9 V HA 0.066 4.185 4.120 -0.001 0.000 0.251 9 V C 2.255 178.363 176.094 0.023 0.000 1.068 9 V CA 0.895 63.236 62.300 0.068 0.000 1.090 9 V CB -0.684 31.220 31.823 0.134 0.000 0.710 9 V HN 0.288 nan 8.190 nan 0.000 0.467 10 V N 0.282 120.210 119.914 0.024 0.000 2.453 10 V HA -0.114 4.005 4.120 -0.001 0.000 0.247 10 V C 2.544 178.658 176.094 0.034 0.000 1.048 10 V CA 2.398 64.692 62.300 -0.010 0.000 1.049 10 V CB -0.247 31.587 31.823 0.018 0.000 0.672 10 V HN 0.535 nan 8.190 nan 0.000 0.457 11 L N -0.408 120.844 121.223 0.048 0.000 2.109 11 L HA -0.041 4.299 4.340 -0.001 0.000 0.207 11 L C 2.681 179.564 176.870 0.021 0.000 1.086 11 L CA 1.287 56.154 54.840 0.046 0.000 0.760 11 L CB -0.732 41.344 42.059 0.029 0.000 0.910 11 L HN 0.344 nan 8.230 nan 0.000 0.437 12 A N 0.247 123.071 122.820 0.008 0.000 1.902 12 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 12 A C 2.501 180.085 177.584 0.001 0.000 1.181 12 A CA 1.704 53.740 52.037 -0.002 0.000 0.623 12 A CB -0.630 18.365 19.000 -0.008 0.000 0.818 12 A HN 0.385 nan 8.150 nan 0.000 0.443 13 A N -0.819 122.000 122.820 -0.003 0.000 2.015 13 A HA -0.008 4.312 4.320 -0.001 0.000 0.219 13 A C 2.377 179.969 177.584 0.013 0.000 1.163 13 A CA 1.866 53.896 52.037 -0.013 0.000 0.646 13 A CB -0.633 18.335 19.000 -0.054 0.000 0.806 13 A HN 0.431 nan 8.150 nan 0.000 0.448 14 S N -0.275 115.451 115.700 0.043 0.000 2.387 14 S HA 0.049 4.519 4.470 -0.001 0.000 0.226 14 S C 2.289 176.914 174.600 0.042 0.000 1.026 14 S CA 0.941 59.194 58.200 0.088 0.000 0.972 14 S CB -0.326 62.954 63.200 0.133 0.000 0.814 14 S HN 0.771 nan 8.310 nan 0.000 0.477 15 A N 1.156 123.985 122.820 0.016 0.000 1.877 15 A HA -0.045 4.275 4.320 -0.001 0.000 0.216 15 A C 2.310 179.897 177.584 0.004 0.000 1.186 15 A CA 1.470 53.506 52.037 -0.002 0.000 0.620 15 A CB -0.896 18.097 19.000 -0.012 0.000 0.822 15 A HN 0.338 nan 8.150 nan 0.000 0.443 16 V N -0.104 119.815 119.914 0.007 0.000 2.343 16 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 16 V C 2.811 178.915 176.094 0.016 0.000 1.051 16 V CA 1.965 64.270 62.300 0.008 0.000 1.036 16 V CB -1.391 30.435 31.823 0.004 0.000 0.654 16 V HN 0.617 nan 8.190 nan 0.000 0.451 17 G N -0.560 108.256 108.800 0.026 0.000 2.422 17 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.218 17 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.218 17 G C 1.742 176.666 174.900 0.040 0.000 1.146 17 G CA 1.041 46.164 45.100 0.039 0.000 0.769 17 G HN 0.602 nan 8.290 nan 0.000 0.547 18 A N 0.861 123.701 122.820 0.034 0.000 1.898 18 A HA 0.220 4.540 4.320 -0.001 0.000 0.216 18 A C 2.713 180.310 177.584 0.022 0.000 1.181 18 A CA 1.952 54.005 52.037 0.028 0.000 0.620 18 A CB -1.038 17.970 19.000 0.012 0.000 0.819 18 A HN 0.491 nan 8.150 nan 0.000 0.442 19 G N -1.056 107.753 108.800 0.015 0.000 2.422 19 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.218 19 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.218 19 G C 1.549 176.459 174.900 0.017 0.000 1.146 19 G CA 1.664 46.772 45.100 0.013 0.000 0.769 19 G HN 0.427 nan 8.290 nan 0.000 0.547 20 T N 1.531 116.096 114.554 0.019 0.000 2.821 20 T HA 0.065 4.415 4.350 -0.001 0.000 0.267 20 T C 2.802 177.517 174.700 0.025 0.000 1.046 20 T CA 1.326 63.438 62.100 0.020 0.000 1.139 20 T CB -0.301 68.579 68.868 0.020 0.000 0.871 20 T HN 0.366 nan 8.240 nan 0.000 0.454 21 A N 1.745 124.584 122.820 0.031 0.000 1.972 21 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 21 A C 2.150 179.755 177.584 0.036 0.000 1.169 21 A CA 1.183 53.243 52.037 0.039 0.000 0.635 21 A CB -0.506 18.522 19.000 0.047 0.000 0.810 21 A HN 0.315 nan 8.150 nan 0.000 0.446 22 M N -0.297 119.321 119.600 0.029 0.000 2.557 22 M HA 0.075 4.554 4.480 -0.001 0.000 0.259 22 M C 1.729 178.040 176.300 0.020 0.000 1.086 22 M CA 0.575 55.890 55.300 0.025 0.000 1.096 22 M CB -1.175 31.438 32.600 0.022 0.000 1.424 22 M HN 0.430 nan 8.290 nan 0.000 0.488 23 I N 0.308 120.889 120.570 0.019 0.000 2.530 23 I HA -0.246 3.924 4.170 -0.001 0.000 0.257 23 I C 2.379 178.505 176.117 0.015 0.000 1.179 23 I CA 0.876 62.186 61.300 0.016 0.000 1.440 23 I CB -0.606 37.403 38.000 0.015 0.000 1.087 23 I HN 0.212 nan 8.210 nan 0.000 0.440 24 A N 1.075 123.906 122.820 0.019 0.000 2.076 24 A HA -0.119 4.201 4.320 -0.001 0.000 0.220 24 A C 2.404 179.992 177.584 0.007 0.000 1.160 24 A CA 1.599 53.646 52.037 0.017 0.000 0.653 24 A CB -1.175 17.842 19.000 0.028 0.000 0.801 24 A HN 0.475 nan 8.150 nan 0.000 0.455 25 G N 0.094 108.898 108.800 0.006 0.000 2.498 25 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.219 25 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.219 25 G C 1.385 176.286 174.900 0.000 0.000 1.119 25 G CA 0.946 46.047 45.100 0.000 0.000 0.766 25 G HN 0.534 nan 8.290 nan 0.000 0.552 26 I N 1.250 121.822 120.570 0.003 0.000 2.194 26 I HA -0.181 3.988 4.170 -0.001 0.000 0.246 26 I C 3.057 179.175 176.117 0.002 0.000 1.093 26 I CA 1.140 62.443 61.300 0.004 0.000 1.355 26 I CB -0.553 37.450 38.000 0.005 0.000 1.046 26 I HN 0.254 nan 8.210 nan 0.000 0.413 27 G N 1.667 110.466 108.800 -0.001 0.000 2.511 27 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.216 27 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.216 27 G C -0.566 174.331 174.900 -0.006 0.000 1.218 27 G CA 0.843 45.940 45.100 -0.005 0.000 0.788 27 G HN 0.298 nan 8.290 nan 0.000 0.560 28 P HA -0.043 nan 4.420 nan 0.000 0.218 28 P C 2.063 179.363 177.300 0.001 0.000 1.148 28 P CA 1.658 64.751 63.100 -0.013 0.000 0.822 28 P CB -0.424 31.260 31.700 -0.028 0.000 0.784 29 G N -0.285 108.517 108.800 0.003 0.000 2.421 29 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 29 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 29 G C 1.613 176.526 174.900 0.021 0.000 1.171 29 G CA 0.836 45.942 45.100 0.010 0.000 0.775 29 G HN 0.149 nan 8.290 nan 0.000 0.543 30 V N 1.498 121.424 119.914 0.021 0.000 2.237 30 V HA -0.051 4.068 4.120 -0.001 0.000 0.245 30 V C 3.160 179.287 176.094 0.056 0.000 1.046 30 V CA 2.151 64.470 62.300 0.032 0.000 1.007 30 V CB -1.185 30.647 31.823 0.015 0.000 0.638 30 V HN 0.438 nan 8.190 nan 0.000 0.445 31 G N -1.171 107.653 108.800 0.039 0.000 2.418 31 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 31 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 31 G C 1.510 176.473 174.900 0.104 0.000 1.158 31 G CA 0.784 45.919 45.100 0.059 0.000 0.771 31 G HN 0.560 nan 8.290 nan 0.000 0.545 32 Q N -0.010 119.827 119.800 0.062 0.000 2.167 32 Q HA 0.029 4.369 4.340 -0.001 0.000 0.202 32 Q C 2.795 178.827 176.000 0.053 0.000 0.970 32 Q CA 0.844 56.677 55.803 0.051 0.000 0.855 32 Q CB -0.235 28.516 28.738 0.022 0.000 0.911 32 Q HN 0.457 nan 8.270 nan 0.000 0.438 33 G N 0.094 108.930 108.800 0.061 0.000 2.408 33 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.217 33 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.217 33 G C 1.168 176.103 174.900 0.058 0.000 1.150 33 G CA 0.633 45.761 45.100 0.047 0.000 0.776 33 G HN 0.383 nan 8.290 nan 0.000 0.542 34 Y N 1.980 122.277 120.300 -0.005 0.000 2.145 34 Y HA 0.002 4.551 4.550 -0.001 0.000 0.286 34 Y C 2.891 178.789 175.900 -0.004 0.000 1.145 34 Y CA 1.585 59.683 58.100 -0.004 0.000 1.148 34 Y CB -0.352 38.106 38.460 -0.004 0.000 0.981 34 Y HN 0.234 nan 8.280 nan 0.000 0.507 35 A N 0.525 123.374 122.820 0.049 0.000 1.972 35 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 35 A C 2.390 179.914 177.584 -0.101 0.000 1.169 35 A CA 1.753 53.770 52.037 -0.033 0.000 0.635 35 A CB -1.451 17.582 19.000 0.055 0.000 0.810 35 A HN 0.633 nan 8.150 nan 0.000 0.446 36 A N -0.419 122.361 122.820 -0.068 0.000 1.902 36 A HA 0.134 4.454 4.320 -0.001 0.000 0.217 36 A C 2.403 179.925 177.584 -0.103 0.000 1.181 36 A CA 1.859 53.858 52.037 -0.065 0.000 0.623 36 A CB -1.347 17.632 19.000 -0.034 0.000 0.818 36 A HN 0.707 nan 8.150 nan 0.000 0.443 37 G N -0.210 108.499 108.800 -0.152 0.000 2.418 37 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 37 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 37 G C 1.586 176.362 174.900 -0.205 0.000 1.158 37 G CA 1.053 46.051 45.100 -0.171 0.000 0.771 37 G HN 0.407 nan 8.290 nan 0.000 0.545 38 K N 0.971 121.188 120.400 -0.304 0.000 2.148 38 K HA 0.124 4.444 4.320 -0.001 0.000 0.204 38 K C 2.806 179.326 176.600 -0.133 0.000 1.050 38 K CA 1.053 57.191 56.287 -0.248 0.000 0.942 38 K CB -0.686 31.628 32.500 -0.310 0.000 0.724 38 K HN 0.273 nan 8.250 nan 0.000 0.446 39 A N 1.098 123.852 122.820 -0.110 0.000 1.930 39 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 39 A C 2.502 180.052 177.584 -0.057 0.000 1.175 39 A CA 1.341 53.339 52.037 -0.066 0.000 0.627 39 A CB -0.578 18.391 19.000 -0.051 0.000 0.815 39 A HN 0.046 nan 8.150 nan 0.000 0.443 40 V N 0.021 119.897 119.914 -0.064 0.000 2.307 40 V HA -0.261 3.859 4.120 -0.001 0.000 0.245 40 V C 2.528 178.594 176.094 -0.047 0.000 1.045 40 V CA 2.289 64.559 62.300 -0.050 0.000 1.024 40 V CB -0.632 31.161 31.823 -0.050 0.000 0.651 40 V HN 0.793 nan 8.190 nan 0.000 0.449 41 E N -0.267 119.897 120.200 -0.059 0.000 2.153 41 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 41 E C 2.250 178.826 176.600 -0.039 0.000 0.988 41 E CA 1.512 57.883 56.400 -0.050 0.000 0.811 41 E CB -0.022 29.641 29.700 -0.063 0.000 0.746 41 E HN 0.565 nan 8.360 nan 0.000 0.466 42 S N -0.245 115.430 115.700 -0.042 0.000 2.406 42 S HA -0.083 4.386 4.470 -0.001 0.000 0.224 42 S C 2.004 176.590 174.600 -0.024 0.000 1.030 42 S CA 0.849 59.031 58.200 -0.031 0.000 0.958 42 S CB 0.307 63.488 63.200 -0.032 0.000 0.811 42 S HN 0.421 nan 8.310 nan 0.000 0.489 43 V N 0.164 120.063 119.914 -0.025 0.000 2.809 43 V HA 0.151 4.270 4.120 -0.001 0.000 0.256 43 V C 2.145 178.229 176.094 -0.017 0.000 1.080 43 V CA 1.195 63.484 62.300 -0.019 0.000 1.102 43 V CB -1.240 30.572 31.823 -0.019 0.000 0.705 43 V HN 0.364 nan 8.190 nan 0.000 0.475 44 A N 0.819 123.627 122.820 -0.019 0.000 1.872 44 A HA -0.041 4.279 4.320 -0.001 0.000 0.214 44 A C 2.448 180.024 177.584 -0.013 0.000 1.187 44 A CA 1.615 53.642 52.037 -0.016 0.000 0.614 44 A CB -0.468 18.521 19.000 -0.018 0.000 0.826 44 A HN 0.508 nan 8.150 nan 0.000 0.442 45 R N -0.825 119.666 120.500 -0.014 0.000 2.200 45 R HA 0.067 4.407 4.340 -0.001 0.000 0.208 45 R C -0.064 176.231 176.300 -0.010 0.000 1.033 45 R CA 0.722 56.816 56.100 -0.011 0.000 1.000 45 R CB 0.130 30.423 30.300 -0.012 0.000 0.906 45 R HN 0.592 nan 8.270 nan 0.000 0.462 46 Q N -0.443 119.350 119.800 -0.011 0.000 3.484 46 Q HA 0.189 4.529 4.340 -0.001 0.000 0.255 46 Q C -2.358 173.637 176.000 -0.009 0.000 0.909 46 Q CA -1.472 54.325 55.803 -0.009 0.000 0.774 46 Q CB 1.826 30.559 28.738 -0.008 0.000 1.431 46 Q HN -0.036 nan 8.270 nan 0.000 0.423 47 P HA -0.219 nan 4.420 nan 0.000 0.220 47 P C 0.444 177.739 177.300 -0.007 0.000 1.144 47 P CA 1.424 64.519 63.100 -0.008 0.000 0.800 47 P CB 0.362 32.057 31.700 -0.007 0.000 0.772 48 E N -0.432 119.764 120.200 -0.006 0.000 2.358 48 E HA 0.056 4.405 4.350 -0.001 0.000 0.195 48 E C 1.581 178.178 176.600 -0.005 0.000 1.010 48 E CA 0.844 57.241 56.400 -0.005 0.000 0.856 48 E CB -0.835 28.863 29.700 -0.004 0.000 0.795 48 E HN 0.175 nan 8.360 nan 0.000 0.504 49 A N 0.951 123.768 122.820 -0.006 0.000 2.507 49 A HA 0.161 4.480 4.320 -0.001 0.000 0.270 49 A C 1.627 179.207 177.584 -0.007 0.000 1.318 49 A CA -0.200 51.834 52.037 -0.006 0.000 0.924 49 A CB -0.280 18.716 19.000 -0.006 0.000 1.061 49 A HN 0.095 nan 8.150 nan 0.000 0.516 50 K N 0.266 120.662 120.400 -0.008 0.000 2.063 50 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 50 K C 1.961 178.557 176.600 -0.008 0.000 1.048 50 K CA 1.727 58.009 56.287 -0.009 0.000 0.928 50 K CB -0.425 32.070 32.500 -0.008 0.000 0.713 50 K HN 0.412 nan 8.250 nan 0.000 0.442 51 G N 1.040 109.836 108.800 -0.006 0.000 2.459 51 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.217 51 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.217 51 G C 1.081 175.978 174.900 -0.005 0.000 1.183 51 G CA 1.246 46.343 45.100 -0.005 0.000 0.776 51 G HN 0.342 nan 8.290 nan 0.000 0.552 52 D N 0.327 120.724 120.400 -0.004 0.000 2.178 52 D HA -0.029 4.610 4.640 -0.001 0.000 0.202 52 D C 2.546 178.843 176.300 -0.005 0.000 0.974 52 D CA 0.318 54.315 54.000 -0.004 0.000 0.841 52 D CB -0.116 40.682 40.800 -0.003 0.000 0.953 52 D HN 0.372 nan 8.370 nan 0.000 0.478 53 I N 0.416 120.981 120.570 -0.008 0.000 2.179 53 I HA -0.215 3.954 4.170 -0.001 0.000 0.242 53 I C 2.313 178.423 176.117 -0.011 0.000 1.088 53 I CA 0.824 62.117 61.300 -0.011 0.000 1.357 53 I CB -0.020 37.971 38.000 -0.015 0.000 1.051 53 I HN -0.038 nan 8.210 nan 0.000 0.409 54 I N 0.113 120.677 120.570 -0.010 0.000 2.406 54 I HA -0.223 3.946 4.170 -0.001 0.000 0.249 54 I C 2.722 178.835 176.117 -0.007 0.000 1.122 54 I CA 1.356 62.650 61.300 -0.010 0.000 1.431 54 I CB -0.228 37.767 38.000 -0.009 0.000 1.087 54 I HN 0.298 nan 8.210 nan 0.000 0.424 55 S N -0.333 115.364 115.700 -0.005 0.000 2.406 55 S HA -0.135 4.334 4.470 -0.001 0.000 0.228 55 S C 1.937 176.536 174.600 -0.001 0.000 1.020 55 S CA 1.574 59.772 58.200 -0.003 0.000 0.965 55 S CB -0.639 62.560 63.200 -0.002 0.000 0.798 55 S HN 0.318 nan 8.310 nan 0.000 0.488 56 T N 2.091 116.644 114.554 -0.001 0.000 2.857 56 T HA 0.118 4.468 4.350 -0.001 0.000 0.266 56 T C 1.699 176.400 174.700 0.002 0.000 1.048 56 T CA 1.305 63.406 62.100 0.001 0.000 1.139 56 T CB -0.348 68.521 68.868 0.002 0.000 0.874 56 T HN 0.452 nan 8.240 nan 0.000 0.455 57 M N 0.887 120.486 119.600 -0.003 0.000 2.117 57 M HA -0.090 4.390 4.480 -0.001 0.000 0.262 57 M C 2.098 178.398 176.300 -0.000 0.000 1.065 57 M CA 1.554 56.852 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 0.075 nan 8.290 nan 0.000 0.408 58 V N 0.787 120.700 119.914 -0.002 0.000 2.358 58 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 58 V C 2.404 178.498 176.094 -0.001 0.000 1.047 58 V CA 1.494 63.793 62.300 -0.002 0.000 1.035 58 V CB -0.661 31.160 31.823 -0.004 0.000 0.658 58 V HN 0.557 nan 8.190 nan 0.000 0.452 59 L N 0.348 121.571 121.223 0.001 0.000 1.994 59 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 59 L C 2.423 179.295 176.870 0.004 0.000 1.071 59 L CA 2.271 57.113 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 -1.349 107.456 108.800 0.008 0.000 2.408 60 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.217 60 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.217 60 G C 1.411 176.317 174.900 0.011 0.000 1.150 60 G CA 0.370 45.478 45.100 0.013 0.000 0.776 60 G HN 0.464 nan 8.290 nan 0.000 0.542 61 Q N -0.012 119.793 119.800 0.008 0.000 2.119 61 Q HA 0.074 4.413 4.340 -0.001 0.000 0.201 61 Q C 3.023 179.018 176.000 -0.009 0.000 0.972 61 Q CA 0.979 56.784 55.803 0.004 0.000 0.847 61 Q CB -0.194 28.546 28.738 0.003 0.000 0.903 61 Q HN 0.474 nan 8.270 nan 0.000 0.433 62 A N 0.323 123.137 122.820 -0.010 0.000 1.902 62 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 62 A C 2.298 179.865 177.584 -0.028 0.000 1.181 62 A CA 1.357 53.383 52.037 -0.018 0.000 0.623 62 A CB -0.735 18.258 19.000 -0.011 0.000 0.818 62 A HN 0.216 nan 8.150 nan 0.000 0.443 63 V N -0.220 119.683 119.914 -0.018 0.000 2.343 63 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 63 V C 2.945 179.015 176.094 -0.039 0.000 1.051 63 V CA 1.933 64.221 62.300 -0.021 0.000 1.036 63 V CB -1.076 30.745 31.823 -0.004 0.000 0.654 63 V HN 0.611 nan 8.190 nan 0.000 0.451 64 A N -0.395 122.408 122.820 -0.029 0.000 2.168 64 A HA -0.154 4.165 4.320 -0.001 0.000 0.215 64 A C 2.102 179.649 177.584 -0.062 0.000 1.152 64 A CA 1.498 53.515 52.037 -0.034 0.000 0.716 64 A CB -0.364 18.631 19.000 -0.009 0.000 0.794 64 A HN 0.570 nan 8.150 nan 0.000 0.465 65 E N 0.612 120.768 120.200 -0.073 0.000 2.285 65 E HA -0.103 4.247 4.350 -0.001 0.000 0.194 65 E C 2.055 178.549 176.600 -0.177 0.000 0.997 65 E CA 1.210 57.554 56.400 -0.093 0.000 0.845 65 E CB -0.280 29.379 29.700 -0.068 0.000 0.782 65 E HN 0.645 nan 8.360 nan 0.000 0.491 66 S N -0.638 114.916 115.700 -0.244 0.000 2.370 66 S HA -0.242 4.228 4.470 -0.001 0.000 0.226 66 S C 2.186 176.226 174.600 -0.933 0.000 1.033 66 S CA 1.868 59.767 58.200 -0.503 0.000 1.011 66 S CB -1.362 61.582 63.200 -0.426 0.000 0.852 66 S HN 0.440 nan 8.310 nan 0.000 0.457 67 T N -1.345 112.845 114.554 -0.606 0.000 2.995 67 T HA 0.180 4.530 4.350 -0.001 0.000 0.269 67 T C 1.969 176.555 174.700 -0.189 0.000 1.091 67 T CA 0.997 62.855 62.100 -0.403 0.000 1.128 67 T CB -1.105 67.717 68.868 -0.077 0.000 0.891 67 T HN 0.495 nan 8.240 nan 0.000 0.492 68 G N 1.987 110.685 108.800 -0.169 0.000 2.418 68 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.217 68 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.217 68 G C 1.452 176.310 174.900 -0.071 0.000 1.158 68 G CA 0.690 45.740 45.100 -0.084 0.000 0.771 68 G HN 0.460 nan 8.290 nan 0.000 0.545 69 I N 0.186 120.673 120.570 -0.139 0.000 2.315 69 I HA -0.055 4.115 4.170 -0.001 0.000 0.248 69 I C 2.509 178.663 176.117 0.061 0.000 1.117 69 I CA 0.497 61.761 61.300 -0.061 0.000 1.404 69 I CB -1.246 36.700 38.000 -0.089 0.000 1.071 69 I HN 0.137 nan 8.210 nan 0.000 0.419 70 Y N 1.281 121.588 120.300 0.012 0.000 2.145 70 Y HA -0.151 4.399 4.550 -0.001 0.000 0.286 70 Y C 3.018 178.926 175.900 0.014 0.000 1.145 70 Y CA 0.839 58.946 58.100 0.012 0.000 1.148 70 Y CB -1.483 36.983 38.460 0.010 0.000 0.981 70 Y HN 0.095 nan 8.280 nan 0.000 0.507 71 S N -0.029 115.773 115.700 0.169 0.000 2.368 71 S HA -0.148 4.322 4.470 -0.001 0.000 0.225 71 S C 2.103 176.750 174.600 0.077 0.000 1.030 71 S CA 1.130 59.391 58.200 0.102 0.000 0.999 71 S CB -0.665 62.575 63.200 0.068 0.000 0.844 71 S HN 0.342 nan 8.310 nan 0.000 0.459 72 L N 1.658 122.921 121.223 0.067 0.000 2.083 72 L HA -0.019 4.321 4.340 -0.001 0.000 0.209 72 L C 2.107 179.020 176.870 0.071 0.000 1.083 72 L CA 1.579 56.454 54.840 0.059 0.000 0.752 72 L CB -0.663 41.423 42.059 0.044 0.000 0.899 72 L HN 0.125 nan 8.230 nan 0.000 0.433 73 V N -0.424 119.541 119.914 0.085 0.000 2.358 73 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 73 V C 2.493 178.625 176.094 0.064 0.000 1.047 73 V CA 1.349 63.697 62.300 0.079 0.000 1.035 73 V CB -0.471 31.408 31.823 0.093 0.000 0.658 73 V HN 0.353 nan 8.190 nan 0.000 0.452 74 I N 0.639 121.247 120.570 0.065 0.000 2.252 74 I HA -0.181 3.989 4.170 -0.001 0.000 0.245 74 I C 2.666 178.808 176.117 0.042 0.000 1.102 74 I CA 1.899 63.226 61.300 0.045 0.000 1.385 74 I CB -1.547 36.484 38.000 0.052 0.000 1.064 74 I HN 0.305 nan 8.210 nan 0.000 0.414 75 A N 0.614 123.464 122.820 0.050 0.000 1.930 75 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 75 A C 2.353 179.962 177.584 0.041 0.000 1.175 75 A CA 1.159 53.220 52.037 0.040 0.000 0.627 75 A CB -0.708 18.316 19.000 0.040 0.000 0.815 75 A HN 0.407 nan 8.150 nan 0.000 0.443 76 L N -0.815 120.454 121.223 0.077 0.000 2.313 76 L HA -0.032 4.308 4.340 -0.001 0.000 0.214 76 L C 2.286 179.233 176.870 0.128 0.000 1.119 76 L CA 0.504 55.432 54.840 0.146 0.000 0.809 76 L CB -0.322 41.839 42.059 0.171 0.000 0.933 76 L HN 0.366 nan 8.230 nan 0.000 0.449 77 I N -0.320 120.288 120.570 0.062 0.000 2.233 77 I HA -0.285 3.885 4.170 -0.001 0.000 0.243 77 I C 2.315 178.428 176.117 -0.008 0.000 1.093 77 I CA 1.259 62.574 61.300 0.024 0.000 1.380 77 I CB -0.089 37.903 38.000 -0.014 0.000 1.067 77 I HN 0.185 nan 8.210 nan 0.000 0.413 78 L N 0.090 121.306 121.223 -0.011 0.000 2.131 78 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 78 L C 2.327 179.171 176.870 -0.044 0.000 1.092 78 L CA 1.163 55.997 54.840 -0.010 0.000 0.759 78 L CB -0.317 41.760 42.059 0.031 0.000 0.903 78 L HN 0.298 nan 8.230 nan 0.000 0.435 79 L N -2.462 118.698 121.223 -0.105 0.000 2.249 79 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 79 L C 1.539 178.185 176.870 -0.373 0.000 1.090 79 L CA 1.119 55.779 54.840 -0.301 0.000 0.802 79 L CB -0.091 41.657 42.059 -0.518 0.000 0.947 79 L HN 0.255 nan 8.230 nan 0.000 0.453 80 Y N -1.506 118.795 120.300 0.001 0.000 2.448 80 Y HA 0.394 4.944 4.550 -0.001 0.000 0.257 80 Y C 1.003 176.897 175.900 -0.010 0.000 1.089 80 Y CA -0.053 58.045 58.100 -0.002 0.000 1.245 80 Y CB 0.909 39.369 38.460 -0.001 0.000 1.282 80 Y HN -0.019 nan 8.280 nan 0.000 0.529 81 A N 0.508 123.391 122.820 0.105 0.000 3.045 81 A HA 0.148 4.468 4.320 -0.001 0.000 0.244 81 A C -0.676 176.895 177.584 -0.022 0.000 0.917 81 A CA -0.506 51.556 52.037 0.041 0.000 1.075 81 A CB -0.358 18.663 19.000 0.034 0.000 1.202 81 A HN 0.195 nan 8.150 nan 0.000 0.486 82 N N 1.752 120.437 118.700 -0.025 0.000 2.411 82 N HA 0.064 4.804 4.740 -0.001 0.000 0.265 82 N C -1.745 173.687 175.510 -0.130 0.000 1.266 82 N CA -0.369 52.637 53.050 -0.074 0.000 0.889 82 N CB 1.244 39.729 38.487 -0.004 0.000 1.069 82 N HN 0.164 nan 8.380 nan 0.000 0.476 83 P HA 0.113 nan 4.420 nan 0.000 0.251 83 P C 0.581 177.713 177.300 -0.280 0.000 1.223 83 P CA 0.524 63.430 63.100 -0.323 0.000 0.796 83 P CB 0.103 31.531 31.700 -0.453 0.000 1.068 84 F N 0.128 120.083 119.950 0.009 0.000 2.317 84 F HA -0.073 4.454 4.527 -0.001 0.000 0.293 84 F C 2.385 178.192 175.800 0.011 0.000 1.085 84 F CA 0.430 58.435 58.000 0.009 0.000 1.390 84 F CB -0.883 38.122 39.000 0.008 0.000 1.077 84 F HN -0.282 nan 8.300 nan 0.000 0.517 85 V N -1.277 118.741 119.914 0.174 0.000 2.469 85 V HA -0.146 3.973 4.120 -0.001 0.000 0.251 85 V C 2.153 178.293 176.094 0.076 0.000 1.064 85 V CA 2.111 64.477 62.300 0.109 0.000 1.066 85 V CB -1.769 30.099 31.823 0.074 0.000 0.667 85 V HN 0.331 nan 8.190 nan 0.000 0.461 86 G N 0.015 108.850 108.800 0.057 0.000 2.511 86 G HA2 0.023 3.983 3.960 -0.001 0.000 0.217 86 G HA3 0.023 3.983 3.960 -0.001 0.000 0.217 86 G C 1.462 176.390 174.900 0.046 0.000 1.133 86 G CA 0.639 45.763 45.100 0.039 0.000 0.792 86 G HN 0.546 nan 8.290 nan 0.000 0.539 87 L N 0.189 121.455 121.223 0.072 0.000 2.492 87 L HA 0.270 4.610 4.340 -0.001 0.000 0.223 87 L C 0.716 177.624 176.870 0.063 0.000 1.132 87 L CA -0.163 54.721 54.840 0.073 0.000 0.850 87 L CB -0.166 41.960 42.059 0.113 0.000 0.966 87 L HN 0.082 nan 8.230 nan 0.000 0.454 88 L N 0.950 122.213 121.223 0.066 0.000 2.361 88 L HA 0.344 4.684 4.340 -0.001 0.000 0.278 88 L C 1.048 177.939 176.870 0.036 0.000 1.113 88 L CA 0.127 54.997 54.840 0.050 0.000 0.849 88 L CB 0.081 42.174 42.059 0.056 0.000 1.155 88 L HN 0.263 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 -0.001 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 89 G CA 0.000 45.111 45.100 0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925