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_g 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.127 0.000 0.988 1 M CB 0.000 32.473 32.600 -0.212 0.000 1.302 2 D N 2.951 123.370 120.400 0.031 0.000 2.348 2 D HA 0.353 4.993 4.640 -0.000 0.000 0.249 2 D C 0.724 177.078 176.300 0.090 0.000 1.110 2 D CA -0.691 53.348 54.000 0.064 0.000 0.967 2 D CB 0.917 41.766 40.800 0.082 0.000 1.139 2 D HN 0.697 nan 8.370 nan 0.000 0.466 3 M N 0.928 120.569 119.600 0.068 0.000 2.229 3 M HA 0.024 4.504 4.480 -0.000 0.000 0.264 3 M C 1.355 177.707 176.300 0.086 0.000 1.063 3 M CA 1.135 56.474 55.300 0.066 0.000 1.114 3 M CB -0.700 31.927 32.600 0.046 0.000 1.387 3 M HN 0.602 nan 8.290 nan 0.000 0.420 4 L N -0.605 120.671 121.223 0.088 0.000 2.093 4 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 4 L C 2.121 179.053 176.870 0.102 0.000 1.085 4 L CA 1.848 56.730 54.840 0.070 0.000 0.755 4 L CB -1.108 40.976 42.059 0.041 0.000 0.904 4 L HN 0.436 nan 8.230 nan 0.000 0.435 5 F N -0.385 119.565 119.950 -0.000 0.000 2.146 5 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 5 F C 2.326 178.123 175.800 -0.005 0.000 1.096 5 F CA 1.152 59.150 58.000 -0.003 0.000 1.275 5 F CB -0.058 38.939 39.000 -0.005 0.000 1.008 5 F HN 0.183 nan 8.300 nan 0.000 0.480 6 A N 0.316 123.303 122.820 0.279 0.000 1.877 6 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 6 A C 2.127 179.782 177.584 0.118 0.000 1.186 6 A CA 1.866 53.995 52.037 0.154 0.000 0.620 6 A CB -0.660 18.386 19.000 0.077 0.000 0.822 6 A HN 0.390 nan 8.150 nan 0.000 0.443 7 K N -0.975 119.483 120.400 0.097 0.000 2.097 7 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 7 K C 2.111 178.744 176.600 0.056 0.000 1.049 7 K CA 1.668 57.997 56.287 0.070 0.000 0.933 7 K CB -0.369 32.163 32.500 0.054 0.000 0.717 7 K HN 0.476 nan 8.250 nan 0.000 0.442 8 T N 0.928 115.511 114.554 0.049 0.000 2.708 8 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 8 T C 1.975 176.686 174.700 0.019 0.000 1.037 8 T CA 1.651 63.751 62.100 -0.000 0.000 1.146 8 T CB -0.167 68.645 68.868 -0.093 0.000 0.865 8 T HN 0.233 nan 8.240 nan 0.000 0.435 9 V N -0.073 119.887 119.914 0.076 0.000 2.591 9 V HA 0.043 4.162 4.120 -0.000 0.000 0.249 9 V C 2.284 178.391 176.094 0.022 0.000 1.053 9 V CA 0.946 63.285 62.300 0.066 0.000 1.068 9 V CB -0.757 31.145 31.823 0.133 0.000 0.689 9 V HN 0.289 nan 8.190 nan 0.000 0.462 10 V N 0.335 120.262 119.914 0.022 0.000 2.358 10 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 10 V C 2.586 178.699 176.094 0.032 0.000 1.047 10 V CA 2.504 64.796 62.300 -0.012 0.000 1.035 10 V CB -0.318 31.515 31.823 0.017 0.000 0.658 10 V HN 0.541 nan 8.190 nan 0.000 0.452 11 L N -0.381 120.871 121.223 0.048 0.000 2.109 11 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 11 L C 2.689 179.571 176.870 0.021 0.000 1.086 11 L CA 1.337 56.205 54.840 0.046 0.000 0.760 11 L CB -0.758 41.318 42.059 0.028 0.000 0.910 11 L HN 0.350 nan 8.230 nan 0.000 0.437 12 A N 0.220 123.044 122.820 0.007 0.000 1.902 12 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 12 A C 2.499 180.083 177.584 -0.000 0.000 1.181 12 A CA 1.741 53.776 52.037 -0.003 0.000 0.623 12 A CB -0.629 18.366 19.000 -0.009 0.000 0.818 12 A HN 0.393 nan 8.150 nan 0.000 0.443 13 A N -0.849 121.969 122.820 -0.004 0.000 1.969 13 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 13 A C 2.373 179.964 177.584 0.012 0.000 1.169 13 A CA 1.824 53.853 52.037 -0.014 0.000 0.635 13 A CB -0.619 18.347 19.000 -0.056 0.000 0.810 13 A HN 0.432 nan 8.150 nan 0.000 0.445 14 S N -0.200 115.526 115.700 0.043 0.000 2.387 14 S HA 0.046 4.516 4.470 -0.000 0.000 0.226 14 S C 2.281 176.907 174.600 0.043 0.000 1.026 14 S CA 0.944 59.197 58.200 0.088 0.000 0.972 14 S CB -0.322 62.959 63.200 0.135 0.000 0.814 14 S HN 0.767 nan 8.310 nan 0.000 0.477 15 A N 1.168 123.998 122.820 0.016 0.000 1.877 15 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 15 A C 2.309 179.896 177.584 0.005 0.000 1.186 15 A CA 1.449 53.485 52.037 -0.002 0.000 0.620 15 A CB -0.886 18.107 19.000 -0.012 0.000 0.822 15 A HN 0.338 nan 8.150 nan 0.000 0.443 16 V N -0.101 119.817 119.914 0.007 0.000 2.343 16 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 16 V C 2.801 178.904 176.094 0.016 0.000 1.051 16 V CA 1.942 64.247 62.300 0.008 0.000 1.036 16 V CB -1.371 30.454 31.823 0.004 0.000 0.654 16 V HN 0.617 nan 8.190 nan 0.000 0.451 17 G N -0.547 108.269 108.800 0.027 0.000 2.422 17 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 17 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 17 G C 1.749 176.673 174.900 0.040 0.000 1.146 17 G CA 1.022 46.146 45.100 0.040 0.000 0.769 17 G HN 0.597 nan 8.290 nan 0.000 0.547 18 A N 0.907 123.748 122.820 0.035 0.000 1.873 18 A HA 0.204 4.524 4.320 -0.000 0.000 0.215 18 A C 2.718 180.316 177.584 0.023 0.000 1.186 18 A CA 1.998 54.052 52.037 0.028 0.000 0.616 18 A CB -1.082 17.926 19.000 0.013 0.000 0.823 18 A HN 0.495 nan 8.150 nan 0.000 0.442 19 G N -1.027 107.782 108.800 0.016 0.000 2.418 19 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 19 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 19 G C 1.559 176.469 174.900 0.017 0.000 1.158 19 G CA 1.682 46.790 45.100 0.014 0.000 0.771 19 G HN 0.429 nan 8.290 nan 0.000 0.545 20 T N 1.605 116.171 114.554 0.019 0.000 2.746 20 T HA 0.033 4.383 4.350 -0.000 0.000 0.267 20 T C 2.802 177.517 174.700 0.025 0.000 1.039 20 T CA 1.409 63.521 62.100 0.020 0.000 1.142 20 T CB -0.333 68.547 68.868 0.020 0.000 0.866 20 T HN 0.374 nan 8.240 nan 0.000 0.444 21 A N 1.777 124.616 122.820 0.032 0.000 1.972 21 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 21 A C 2.155 179.760 177.584 0.036 0.000 1.169 21 A CA 1.195 53.256 52.037 0.039 0.000 0.635 21 A CB -0.520 18.508 19.000 0.047 0.000 0.810 21 A HN 0.319 nan 8.150 nan 0.000 0.446 22 M N -0.296 119.322 119.600 0.030 0.000 2.549 22 M HA 0.067 4.547 4.480 -0.000 0.000 0.260 22 M C 1.704 178.016 176.300 0.020 0.000 1.076 22 M CA 0.588 55.903 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 0.274 120.855 120.570 0.020 0.000 2.530 23 I HA -0.240 3.930 4.170 -0.000 0.000 0.257 23 I C 2.395 178.521 176.117 0.015 0.000 1.179 23 I CA 0.832 62.142 61.300 0.016 0.000 1.440 23 I CB -0.563 37.447 38.000 0.016 0.000 1.087 23 I HN 0.216 nan 8.210 nan 0.000 0.440 24 A N 1.047 123.879 122.820 0.020 0.000 2.070 24 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 24 A C 2.404 179.993 177.584 0.008 0.000 1.159 24 A CA 1.602 53.650 52.037 0.018 0.000 0.656 24 A CB -1.199 17.819 19.000 0.030 0.000 0.800 24 A HN 0.471 nan 8.150 nan 0.000 0.453 25 G N 0.041 108.845 108.800 0.007 0.000 2.501 25 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 25 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 25 G C 1.370 176.271 174.900 0.001 0.000 1.114 25 G CA 0.951 46.051 45.100 0.000 0.000 0.757 25 G HN 0.537 nan 8.290 nan 0.000 0.559 26 I N 1.186 121.758 120.570 0.004 0.000 2.208 26 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 26 I C 3.057 179.175 176.117 0.002 0.000 1.097 26 I CA 1.049 62.351 61.300 0.004 0.000 1.363 26 I CB -0.519 37.484 38.000 0.005 0.000 1.051 26 I HN 0.250 nan 8.210 nan 0.000 0.413 27 G N 1.776 110.575 108.800 -0.001 0.000 2.552 27 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 27 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 27 G C -0.563 174.334 174.900 -0.005 0.000 1.240 27 G CA 0.862 45.960 45.100 -0.004 0.000 0.796 27 G HN 0.295 nan 8.290 nan 0.000 0.568 28 P HA -0.046 nan 4.420 nan 0.000 0.218 28 P C 2.076 179.376 177.300 0.001 0.000 1.148 28 P CA 1.672 64.765 63.100 -0.012 0.000 0.822 28 P CB -0.451 31.233 31.700 -0.028 0.000 0.784 29 G N -0.229 108.573 108.800 0.003 0.000 2.446 29 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 29 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 29 G C 1.615 176.528 174.900 0.021 0.000 1.168 29 G CA 0.924 46.030 45.100 0.010 0.000 0.771 29 G HN 0.156 nan 8.290 nan 0.000 0.551 30 V N 1.482 121.408 119.914 0.020 0.000 2.244 30 V HA -0.044 4.076 4.120 -0.000 0.000 0.244 30 V C 3.165 179.292 176.094 0.055 0.000 1.042 30 V CA 2.132 64.451 62.300 0.031 0.000 1.006 30 V CB -1.202 30.630 31.823 0.015 0.000 0.641 30 V HN 0.440 nan 8.190 nan 0.000 0.446 31 G N -1.120 107.702 108.800 0.038 0.000 2.421 31 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 31 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 31 G C 1.513 176.475 174.900 0.102 0.000 1.171 31 G CA 0.827 45.961 45.100 0.056 0.000 0.775 31 G HN 0.560 nan 8.290 nan 0.000 0.543 32 Q N -0.020 119.817 119.800 0.061 0.000 2.167 32 Q HA 0.030 4.370 4.340 -0.000 0.000 0.202 32 Q C 2.802 178.835 176.000 0.054 0.000 0.970 32 Q CA 0.849 56.682 55.803 0.051 0.000 0.855 32 Q CB -0.250 28.501 28.738 0.022 0.000 0.911 32 Q HN 0.457 nan 8.270 nan 0.000 0.438 33 G N 0.086 108.923 108.800 0.061 0.000 2.408 33 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 33 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 33 G C 1.167 176.104 174.900 0.062 0.000 1.150 33 G CA 0.660 45.789 45.100 0.049 0.000 0.776 33 G HN 0.385 nan 8.290 nan 0.000 0.542 34 Y N 1.964 122.261 120.300 -0.005 0.000 2.145 34 Y HA 0.017 4.567 4.550 -0.000 0.000 0.286 34 Y C 2.901 178.799 175.900 -0.004 0.000 1.145 34 Y CA 1.545 59.643 58.100 -0.004 0.000 1.148 34 Y CB -0.368 38.090 38.460 -0.004 0.000 0.981 34 Y HN 0.236 nan 8.280 nan 0.000 0.507 35 A N 0.581 123.441 122.820 0.066 0.000 1.940 35 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 35 A C 2.390 179.917 177.584 -0.095 0.000 1.176 35 A CA 1.876 53.901 52.037 -0.020 0.000 0.631 35 A CB -1.476 17.561 19.000 0.061 0.000 0.814 35 A HN 0.639 nan 8.150 nan 0.000 0.446 36 A N -0.539 122.242 122.820 -0.064 0.000 1.930 36 A HA 0.154 4.474 4.320 -0.000 0.000 0.217 36 A C 2.384 179.908 177.584 -0.099 0.000 1.175 36 A CA 1.815 53.815 52.037 -0.062 0.000 0.627 36 A CB -1.275 17.705 19.000 -0.032 0.000 0.815 36 A HN 0.701 nan 8.150 nan 0.000 0.443 37 G N -0.245 108.465 108.800 -0.150 0.000 2.408 37 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.217 37 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.217 37 G C 1.574 176.352 174.900 -0.204 0.000 1.150 37 G CA 0.952 45.952 45.100 -0.168 0.000 0.776 37 G HN 0.400 nan 8.290 nan 0.000 0.542 38 K N 1.012 121.231 120.400 -0.302 0.000 2.148 38 K HA 0.126 4.446 4.320 -0.000 0.000 0.204 38 K C 2.795 179.317 176.600 -0.130 0.000 1.050 38 K CA 1.039 57.180 56.287 -0.243 0.000 0.942 38 K CB -0.657 31.664 32.500 -0.297 0.000 0.724 38 K HN 0.268 nan 8.250 nan 0.000 0.446 39 A N 1.155 123.910 122.820 -0.108 0.000 1.930 39 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 39 A C 2.508 180.058 177.584 -0.056 0.000 1.175 39 A CA 1.380 53.379 52.037 -0.065 0.000 0.627 39 A CB -0.613 18.357 19.000 -0.050 0.000 0.815 39 A HN 0.045 nan 8.150 nan 0.000 0.443 40 V N 0.051 119.927 119.914 -0.063 0.000 2.295 40 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 40 V C 2.533 178.599 176.094 -0.046 0.000 1.049 40 V CA 2.317 64.588 62.300 -0.049 0.000 1.024 40 V CB -0.646 31.147 31.823 -0.049 0.000 0.648 40 V HN 0.792 nan 8.190 nan 0.000 0.447 41 E N -0.278 119.887 120.200 -0.059 0.000 2.153 41 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 41 E C 2.254 178.831 176.600 -0.039 0.000 0.988 41 E CA 1.482 57.852 56.400 -0.049 0.000 0.811 41 E CB -0.016 29.646 29.700 -0.063 0.000 0.746 41 E HN 0.570 nan 8.360 nan 0.000 0.466 42 S N -0.209 115.466 115.700 -0.041 0.000 2.406 42 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 42 S C 2.020 176.606 174.600 -0.023 0.000 1.030 42 S CA 0.858 59.039 58.200 -0.030 0.000 0.958 42 S CB 0.293 63.474 63.200 -0.031 0.000 0.811 42 S HN 0.419 nan 8.310 nan 0.000 0.489 43 V N 0.249 120.148 119.914 -0.024 0.000 2.667 43 V HA 0.135 4.255 4.120 -0.000 0.000 0.252 43 V C 2.185 178.269 176.094 -0.017 0.000 1.065 43 V CA 1.233 63.522 62.300 -0.019 0.000 1.083 43 V CB -1.279 30.533 31.823 -0.019 0.000 0.692 43 V HN 0.365 nan 8.190 nan 0.000 0.468 44 A N 0.876 123.685 122.820 -0.019 0.000 1.898 44 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 44 A C 2.375 179.951 177.584 -0.013 0.000 1.181 44 A CA 1.814 53.841 52.037 -0.016 0.000 0.620 44 A CB -0.444 18.546 19.000 -0.017 0.000 0.819 44 A HN 0.527 nan 8.150 nan 0.000 0.442 45 R N -0.809 119.683 120.500 -0.014 0.000 2.246 45 R HA 0.105 4.445 4.340 -0.000 0.000 0.199 45 R C 0.037 176.331 176.300 -0.010 0.000 0.984 45 R CA 0.734 56.827 56.100 -0.011 0.000 1.015 45 R CB 0.321 30.613 30.300 -0.012 0.000 0.930 45 R HN 0.470 nan 8.270 nan 0.000 0.475 46 Q N -0.786 119.007 119.800 -0.011 0.000 2.903 46 Q HA 0.193 4.533 4.340 -0.000 0.000 0.342 46 Q C -2.381 173.614 176.000 -0.009 0.000 0.808 46 Q CA -1.451 54.346 55.803 -0.009 0.000 1.004 46 Q CB 1.521 30.254 28.738 -0.009 0.000 1.470 46 Q HN 0.040 nan 8.270 nan 0.000 0.387 47 P HA -0.217 nan 4.420 nan 0.000 0.220 47 P C 0.599 177.895 177.300 -0.007 0.000 1.144 47 P CA 1.519 64.614 63.100 -0.008 0.000 0.800 47 P CB 0.358 32.054 31.700 -0.007 0.000 0.772 48 E N -0.360 119.836 120.200 -0.006 0.000 2.285 48 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 48 E C 1.637 178.234 176.600 -0.005 0.000 0.997 48 E CA 0.977 57.374 56.400 -0.005 0.000 0.845 48 E CB -0.837 28.860 29.700 -0.004 0.000 0.782 48 E HN 0.178 nan 8.360 nan 0.000 0.491 49 A N 0.976 123.792 122.820 -0.006 0.000 2.507 49 A HA 0.153 4.473 4.320 -0.000 0.000 0.270 49 A C 1.629 179.209 177.584 -0.007 0.000 1.318 49 A CA -0.189 51.845 52.037 -0.006 0.000 0.924 49 A CB -0.296 18.700 19.000 -0.006 0.000 1.061 49 A HN 0.093 nan 8.150 nan 0.000 0.516 50 K N 0.255 120.650 120.400 -0.008 0.000 2.063 50 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 50 K C 1.956 178.551 176.600 -0.008 0.000 1.048 50 K CA 1.732 58.014 56.287 -0.009 0.000 0.928 50 K CB -0.419 32.076 32.500 -0.008 0.000 0.713 50 K HN 0.417 nan 8.250 nan 0.000 0.442 51 G N 0.984 109.780 108.800 -0.006 0.000 2.459 51 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 51 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 51 G C 1.078 175.975 174.900 -0.005 0.000 1.183 51 G CA 1.211 46.308 45.100 -0.005 0.000 0.776 51 G HN 0.338 nan 8.290 nan 0.000 0.552 52 D N 0.330 120.727 120.400 -0.004 0.000 2.178 52 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 52 D C 2.543 178.840 176.300 -0.005 0.000 0.974 52 D CA 0.310 54.308 54.000 -0.003 0.000 0.841 52 D CB -0.108 40.690 40.800 -0.003 0.000 0.953 52 D HN 0.367 nan 8.370 nan 0.000 0.478 53 I N 0.411 120.977 120.570 -0.007 0.000 2.202 53 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 53 I C 2.302 178.412 176.117 -0.011 0.000 1.091 53 I CA 0.819 62.112 61.300 -0.011 0.000 1.368 53 I CB -0.009 37.982 38.000 -0.014 0.000 1.058 53 I HN -0.039 nan 8.210 nan 0.000 0.410 54 I N 0.094 120.658 120.570 -0.010 0.000 2.406 54 I HA -0.219 3.951 4.170 -0.000 0.000 0.249 54 I C 2.709 178.822 176.117 -0.006 0.000 1.122 54 I CA 1.323 62.618 61.300 -0.009 0.000 1.431 54 I CB -0.216 37.778 38.000 -0.009 0.000 1.087 54 I HN 0.294 nan 8.210 nan 0.000 0.424 55 S N -0.365 115.332 115.700 -0.005 0.000 2.406 55 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 55 S C 1.932 176.531 174.600 -0.001 0.000 1.020 55 S CA 1.550 59.749 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 0.315 nan 8.310 nan 0.000 0.488 56 T N 2.123 116.676 114.554 -0.001 0.000 2.857 56 T HA 0.121 4.471 4.350 -0.000 0.000 0.266 56 T C 1.701 176.403 174.700 0.002 0.000 1.048 56 T CA 1.299 63.400 62.100 0.002 0.000 1.139 56 T CB -0.351 68.519 68.868 0.002 0.000 0.874 56 T HN 0.455 nan 8.240 nan 0.000 0.455 57 M N 0.912 120.511 119.600 -0.002 0.000 2.117 57 M HA -0.091 4.389 4.480 -0.000 0.000 0.262 57 M C 2.090 178.391 176.300 0.000 0.000 1.065 57 M CA 1.568 56.867 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 0.073 nan 8.290 nan 0.000 0.408 58 V N 0.781 120.694 119.914 -0.002 0.000 2.427 58 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 58 V C 2.396 178.490 176.094 -0.001 0.000 1.051 58 V CA 1.473 63.771 62.300 -0.002 0.000 1.048 58 V CB -0.631 31.189 31.823 -0.003 0.000 0.666 58 V HN 0.560 nan 8.190 nan 0.000 0.456 59 L N 0.312 121.536 121.223 0.001 0.000 1.994 59 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 59 L C 2.427 179.299 176.870 0.004 0.000 1.071 59 L CA 2.214 57.056 54.840 0.002 0.000 0.745 59 L CB -0.954 41.107 42.059 0.004 0.000 0.892 59 L HN 0.442 nan 8.230 nan 0.000 0.431 60 G N -1.251 107.554 108.800 0.008 0.000 2.422 60 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 60 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 60 G C 1.409 176.315 174.900 0.011 0.000 1.146 60 G CA 0.414 45.522 45.100 0.013 0.000 0.769 60 G HN 0.464 nan 8.290 nan 0.000 0.547 61 Q N 0.013 119.818 119.800 0.008 0.000 2.119 61 Q HA 0.069 4.409 4.340 -0.000 0.000 0.201 61 Q C 3.037 179.031 176.000 -0.009 0.000 0.972 61 Q CA 1.004 56.810 55.803 0.004 0.000 0.847 61 Q CB -0.215 28.525 28.738 0.003 0.000 0.903 61 Q HN 0.470 nan 8.270 nan 0.000 0.433 62 A N 0.368 123.182 122.820 -0.010 0.000 1.908 62 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 62 A C 2.309 179.876 177.584 -0.029 0.000 1.181 62 A CA 1.451 53.476 52.037 -0.019 0.000 0.627 62 A CB -0.787 18.205 19.000 -0.012 0.000 0.818 62 A HN 0.221 nan 8.150 nan 0.000 0.445 63 V N -0.250 119.653 119.914 -0.018 0.000 2.343 63 V HA -0.249 3.870 4.120 -0.000 0.000 0.247 63 V C 2.952 179.023 176.094 -0.038 0.000 1.051 63 V CA 1.950 64.237 62.300 -0.021 0.000 1.036 63 V CB -1.096 30.725 31.823 -0.003 0.000 0.654 63 V HN 0.616 nan 8.190 nan 0.000 0.451 64 A N -0.392 122.411 122.820 -0.029 0.000 2.168 64 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 64 A C 2.104 179.651 177.584 -0.062 0.000 1.152 64 A CA 1.509 53.526 52.037 -0.034 0.000 0.716 64 A CB -0.371 18.623 19.000 -0.009 0.000 0.794 64 A HN 0.568 nan 8.150 nan 0.000 0.465 65 E N 0.619 120.775 120.200 -0.073 0.000 2.285 65 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 65 E C 2.055 178.547 176.600 -0.179 0.000 0.997 65 E CA 1.206 57.549 56.400 -0.094 0.000 0.845 65 E CB -0.278 29.380 29.700 -0.069 0.000 0.782 65 E HN 0.654 nan 8.360 nan 0.000 0.491 66 S N -0.712 114.839 115.700 -0.247 0.000 2.370 66 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 66 S C 2.173 176.215 174.600 -0.930 0.000 1.033 66 S CA 1.799 59.694 58.200 -0.508 0.000 1.011 66 S CB -1.298 61.644 63.200 -0.431 0.000 0.852 66 S HN 0.431 nan 8.310 nan 0.000 0.457 67 T N -1.441 112.761 114.554 -0.587 0.000 2.995 67 T HA 0.200 4.550 4.350 -0.000 0.000 0.269 67 T C 1.954 176.546 174.700 -0.180 0.000 1.091 67 T CA 0.934 62.804 62.100 -0.383 0.000 1.128 67 T CB -1.015 67.816 68.868 -0.061 0.000 0.891 67 T HN 0.488 nan 8.240 nan 0.000 0.492 68 G N 1.918 110.618 108.800 -0.166 0.000 2.402 68 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.216 68 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.216 68 G C 1.440 176.296 174.900 -0.074 0.000 1.162 68 G CA 0.602 45.652 45.100 -0.083 0.000 0.777 68 G HN 0.450 nan 8.290 nan 0.000 0.539 69 I N 0.221 120.703 120.570 -0.147 0.000 2.315 69 I HA -0.051 4.119 4.170 -0.000 0.000 0.248 69 I C 2.498 178.642 176.117 0.046 0.000 1.117 69 I CA 0.471 61.727 61.300 -0.073 0.000 1.404 69 I CB -1.235 36.703 38.000 -0.103 0.000 1.071 69 I HN 0.136 nan 8.210 nan 0.000 0.419 70 Y N 1.244 121.551 120.300 0.012 0.000 2.145 70 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 70 Y C 3.013 178.921 175.900 0.014 0.000 1.145 70 Y CA 0.864 58.971 58.100 0.012 0.000 1.148 70 Y CB -1.468 36.998 38.460 0.010 0.000 0.981 70 Y HN 0.094 nan 8.280 nan 0.000 0.507 71 S N -0.047 115.753 115.700 0.168 0.000 2.368 71 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 71 S C 2.102 176.749 174.600 0.077 0.000 1.030 71 S CA 1.116 59.378 58.200 0.102 0.000 0.999 71 S CB -0.665 62.576 63.200 0.068 0.000 0.844 71 S HN 0.342 nan 8.310 nan 0.000 0.459 72 L N 1.672 122.934 121.223 0.066 0.000 2.083 72 L HA -0.021 4.319 4.340 -0.000 0.000 0.209 72 L C 2.108 179.021 176.870 0.071 0.000 1.083 72 L CA 1.574 56.449 54.840 0.058 0.000 0.752 72 L CB -0.662 41.422 42.059 0.043 0.000 0.899 72 L HN 0.124 nan 8.230 nan 0.000 0.433 73 V N -0.429 119.536 119.914 0.085 0.000 2.427 73 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 73 V C 2.487 178.619 176.094 0.065 0.000 1.051 73 V CA 1.360 63.707 62.300 0.080 0.000 1.048 73 V CB -0.477 31.403 31.823 0.095 0.000 0.666 73 V HN 0.356 nan 8.190 nan 0.000 0.456 74 I N 0.590 121.199 120.570 0.066 0.000 2.315 74 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 74 I C 2.638 178.781 176.117 0.043 0.000 1.117 74 I CA 1.871 63.199 61.300 0.047 0.000 1.404 74 I CB -1.519 36.513 38.000 0.053 0.000 1.071 74 I HN 0.304 nan 8.210 nan 0.000 0.419 75 A N 0.551 123.401 122.820 0.051 0.000 1.930 75 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 75 A C 2.344 179.953 177.584 0.042 0.000 1.175 75 A CA 1.066 53.128 52.037 0.041 0.000 0.627 75 A CB -0.668 18.357 19.000 0.041 0.000 0.815 75 A HN 0.399 nan 8.150 nan 0.000 0.443 76 L N -0.776 120.494 121.223 0.077 0.000 2.240 76 L HA -0.035 4.305 4.340 -0.000 0.000 0.211 76 L C 2.284 179.230 176.870 0.127 0.000 1.106 76 L CA 0.526 55.454 54.840 0.146 0.000 0.793 76 L CB -0.335 41.826 42.059 0.170 0.000 0.927 76 L HN 0.361 nan 8.230 nan 0.000 0.446 77 I N -0.309 120.298 120.570 0.062 0.000 2.233 77 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 77 I C 2.326 178.438 176.117 -0.008 0.000 1.093 77 I CA 1.259 62.574 61.300 0.024 0.000 1.380 77 I CB -0.103 37.889 38.000 -0.014 0.000 1.067 77 I HN 0.183 nan 8.210 nan 0.000 0.413 78 L N 0.099 121.316 121.223 -0.010 0.000 2.131 78 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 78 L C 2.343 179.187 176.870 -0.044 0.000 1.092 78 L CA 1.196 56.030 54.840 -0.009 0.000 0.759 78 L CB -0.334 41.744 42.059 0.032 0.000 0.903 78 L HN 0.301 nan 8.230 nan 0.000 0.435 79 L N -2.459 118.701 121.223 -0.104 0.000 2.202 79 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 79 L C 1.633 178.275 176.870 -0.381 0.000 1.083 79 L CA 1.165 55.824 54.840 -0.301 0.000 0.790 79 L CB -0.136 41.616 42.059 -0.511 0.000 0.942 79 L HN 0.248 nan 8.230 nan 0.000 0.452 80 Y N -1.426 118.875 120.300 0.002 0.000 2.432 80 Y HA 0.388 4.938 4.550 -0.000 0.000 0.252 80 Y C 1.061 176.955 175.900 -0.010 0.000 1.097 80 Y CA -0.038 58.060 58.100 -0.002 0.000 1.250 80 Y CB 0.859 39.318 38.460 -0.001 0.000 1.245 80 Y HN -0.012 nan 8.280 nan 0.000 0.522 81 A N 0.524 123.406 122.820 0.104 0.000 3.045 81 A HA 0.153 4.473 4.320 -0.000 0.000 0.244 81 A C -0.659 176.911 177.584 -0.024 0.000 0.917 81 A CA -0.509 51.552 52.037 0.041 0.000 1.075 81 A CB -0.374 18.647 19.000 0.034 0.000 1.202 81 A HN 0.196 nan 8.150 nan 0.000 0.486 82 N N 1.739 120.423 118.700 -0.026 0.000 2.440 82 N HA 0.074 4.814 4.740 -0.000 0.000 0.265 82 N C -1.754 173.677 175.510 -0.131 0.000 1.239 82 N CA -0.480 52.526 53.050 -0.074 0.000 0.909 82 N CB 1.268 39.752 38.487 -0.004 0.000 1.066 82 N HN 0.154 nan 8.380 nan 0.000 0.474 83 P HA 0.105 nan 4.420 nan 0.000 0.251 83 P C 0.582 177.711 177.300 -0.286 0.000 1.223 83 P CA 0.566 63.468 63.100 -0.329 0.000 0.796 83 P CB 0.093 31.518 31.700 -0.458 0.000 1.068 84 F N 0.058 120.013 119.950 0.008 0.000 2.317 84 F HA -0.072 4.455 4.527 -0.000 0.000 0.293 84 F C 2.373 178.179 175.800 0.010 0.000 1.085 84 F CA 0.408 58.413 58.000 0.008 0.000 1.390 84 F CB -0.880 38.125 39.000 0.008 0.000 1.077 84 F HN -0.279 nan 8.300 nan 0.000 0.517 85 V N -1.324 118.693 119.914 0.172 0.000 2.469 85 V HA -0.137 3.983 4.120 -0.000 0.000 0.251 85 V C 2.168 178.308 176.094 0.076 0.000 1.064 85 V CA 2.096 64.461 62.300 0.109 0.000 1.066 85 V CB -1.764 30.104 31.823 0.074 0.000 0.667 85 V HN 0.327 nan 8.190 nan 0.000 0.461 86 G N -0.010 108.824 108.800 0.057 0.000 2.511 86 G HA2 0.024 3.984 3.960 -0.000 0.000 0.217 86 G HA3 0.024 3.984 3.960 -0.000 0.000 0.217 86 G C 1.465 176.392 174.900 0.046 0.000 1.133 86 G CA 0.635 45.759 45.100 0.039 0.000 0.792 86 G HN 0.543 nan 8.290 nan 0.000 0.539 87 L N 0.180 121.446 121.223 0.071 0.000 2.492 87 L HA 0.274 4.614 4.340 -0.000 0.000 0.223 87 L C 0.716 177.624 176.870 0.064 0.000 1.132 87 L CA -0.171 54.713 54.840 0.073 0.000 0.850 87 L CB -0.149 41.978 42.059 0.113 0.000 0.966 87 L HN 0.082 nan 8.230 nan 0.000 0.454 88 L N 1.068 122.331 121.223 0.067 0.000 2.361 88 L HA 0.383 4.723 4.340 -0.000 0.000 0.278 88 L C 0.844 177.736 176.870 0.036 0.000 1.113 88 L CA 0.200 55.070 54.840 0.051 0.000 0.849 88 L CB 0.035 42.128 42.059 0.057 0.000 1.155 88 L HN 0.260 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