REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wgm_1_N DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -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 32.474 32.600 -0.210 0.000 1.302 2 D N 2.950 123.369 120.400 0.031 0.000 2.348 2 D HA 0.344 4.984 4.640 -0.001 0.000 0.249 2 D C 0.734 177.088 176.300 0.090 0.000 1.110 2 D CA -0.679 53.359 54.000 0.064 0.000 0.967 2 D CB 0.915 41.765 40.800 0.083 0.000 1.139 2 D HN 0.698 nan 8.370 nan 0.000 0.466 3 M N 0.982 120.623 119.600 0.069 0.000 2.229 3 M HA 0.024 4.504 4.480 -0.001 0.000 0.264 3 M C 1.362 177.713 176.300 0.085 0.000 1.063 3 M CA 1.148 56.488 55.300 0.066 0.000 1.114 3 M CB -0.703 31.924 32.600 0.045 0.000 1.387 3 M HN 0.608 nan 8.290 nan 0.000 0.420 4 L N -0.633 120.642 121.223 0.088 0.000 2.093 4 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 4 L C 2.117 179.048 176.870 0.103 0.000 1.085 4 L CA 1.823 56.705 54.840 0.070 0.000 0.755 4 L CB -1.063 41.020 42.059 0.040 0.000 0.904 4 L HN 0.428 nan 8.230 nan 0.000 0.435 5 F N -0.377 119.572 119.950 -0.000 0.000 2.146 5 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 5 F C 2.325 178.122 175.800 -0.005 0.000 1.096 5 F CA 1.160 59.158 58.000 -0.004 0.000 1.275 5 F CB -0.058 38.939 39.000 -0.005 0.000 1.008 5 F HN 0.190 nan 8.300 nan 0.000 0.480 6 A N 0.256 123.242 122.820 0.277 0.000 1.877 6 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 6 A C 2.127 179.781 177.584 0.118 0.000 1.186 6 A CA 1.820 53.949 52.037 0.152 0.000 0.620 6 A CB -0.644 18.402 19.000 0.076 0.000 0.822 6 A HN 0.380 nan 8.150 nan 0.000 0.443 7 K N -0.949 119.509 120.400 0.097 0.000 2.097 7 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 7 K C 2.122 178.755 176.600 0.056 0.000 1.049 7 K CA 1.669 57.998 56.287 0.070 0.000 0.933 7 K CB -0.384 32.148 32.500 0.054 0.000 0.717 7 K HN 0.473 nan 8.250 nan 0.000 0.442 8 T N 0.975 115.558 114.554 0.049 0.000 2.708 8 T HA -0.132 4.218 4.350 -0.001 0.000 0.266 8 T C 1.969 176.681 174.700 0.020 0.000 1.037 8 T CA 1.701 63.802 62.100 0.001 0.000 1.146 8 T CB -0.192 68.621 68.868 -0.091 0.000 0.865 8 T HN 0.237 nan 8.240 nan 0.000 0.435 9 V N -0.055 119.906 119.914 0.079 0.000 2.719 9 V HA 0.047 4.166 4.120 -0.001 0.000 0.252 9 V C 2.261 178.368 176.094 0.022 0.000 1.065 9 V CA 0.962 63.301 62.300 0.066 0.000 1.086 9 V CB -0.708 31.194 31.823 0.131 0.000 0.700 9 V HN 0.296 nan 8.190 nan 0.000 0.467 10 V N 0.243 120.170 119.914 0.022 0.000 2.453 10 V HA -0.110 4.010 4.120 -0.001 0.000 0.247 10 V C 2.544 178.657 176.094 0.032 0.000 1.048 10 V CA 2.370 64.662 62.300 -0.013 0.000 1.049 10 V CB -0.240 31.592 31.823 0.014 0.000 0.672 10 V HN 0.535 nan 8.190 nan 0.000 0.457 11 L N -0.325 120.926 121.223 0.047 0.000 2.109 11 L HA -0.059 4.280 4.340 -0.001 0.000 0.207 11 L C 2.700 179.582 176.870 0.020 0.000 1.086 11 L CA 1.353 56.220 54.840 0.045 0.000 0.760 11 L CB -0.770 41.305 42.059 0.028 0.000 0.910 11 L HN 0.344 nan 8.230 nan 0.000 0.437 12 A N 0.255 123.079 122.820 0.007 0.000 1.902 12 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 12 A C 2.510 180.094 177.584 -0.000 0.000 1.181 12 A CA 1.770 53.806 52.037 -0.003 0.000 0.623 12 A CB -0.662 18.333 19.000 -0.009 0.000 0.818 12 A HN 0.394 nan 8.150 nan 0.000 0.443 13 A N -0.825 121.993 122.820 -0.004 0.000 1.969 13 A HA -0.018 4.301 4.320 -0.001 0.000 0.218 13 A C 2.388 179.979 177.584 0.012 0.000 1.169 13 A CA 1.898 53.926 52.037 -0.014 0.000 0.635 13 A CB -0.663 18.303 19.000 -0.056 0.000 0.810 13 A HN 0.436 nan 8.150 nan 0.000 0.445 14 S N -0.302 115.424 115.700 0.042 0.000 2.406 14 S HA 0.051 4.521 4.470 -0.001 0.000 0.228 14 S C 2.263 176.888 174.600 0.042 0.000 1.020 14 S CA 0.949 59.201 58.200 0.087 0.000 0.965 14 S CB -0.308 62.972 63.200 0.133 0.000 0.798 14 S HN 0.769 nan 8.310 nan 0.000 0.488 15 A N 1.100 123.930 122.820 0.015 0.000 1.898 15 A HA -0.018 4.301 4.320 -0.001 0.000 0.216 15 A C 2.302 179.888 177.584 0.004 0.000 1.181 15 A CA 1.326 53.361 52.037 -0.002 0.000 0.620 15 A CB -0.859 18.133 19.000 -0.013 0.000 0.819 15 A HN 0.332 nan 8.150 nan 0.000 0.442 16 V N -0.034 119.884 119.914 0.007 0.000 2.343 16 V HA -0.180 3.940 4.120 -0.001 0.000 0.247 16 V C 2.804 178.908 176.094 0.016 0.000 1.051 16 V CA 1.990 64.295 62.300 0.008 0.000 1.036 16 V CB -1.372 30.453 31.823 0.004 0.000 0.654 16 V HN 0.615 nan 8.190 nan 0.000 0.451 17 G N -0.588 108.228 108.800 0.027 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 1.755 176.679 174.900 0.040 0.000 1.146 17 G CA 1.027 46.151 45.100 0.040 0.000 0.769 17 G HN 0.603 nan 8.290 nan 0.000 0.547 18 A N 0.884 123.725 122.820 0.034 0.000 1.873 18 A HA 0.197 4.516 4.320 -0.001 0.000 0.215 18 A C 2.715 180.312 177.584 0.023 0.000 1.186 18 A CA 2.021 54.075 52.037 0.028 0.000 0.616 18 A CB -1.067 17.941 19.000 0.012 0.000 0.823 18 A HN 0.501 nan 8.150 nan 0.000 0.442 19 G N -1.112 107.697 108.800 0.016 0.000 2.418 19 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.217 19 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.217 19 G C 1.550 176.460 174.900 0.017 0.000 1.158 19 G CA 1.647 46.755 45.100 0.013 0.000 0.771 19 G HN 0.429 nan 8.290 nan 0.000 0.545 20 T N 1.596 116.162 114.554 0.019 0.000 2.788 20 T HA 0.039 4.388 4.350 -0.001 0.000 0.268 20 T C 2.791 177.506 174.700 0.025 0.000 1.044 20 T CA 1.365 63.477 62.100 0.020 0.000 1.139 20 T CB -0.303 68.577 68.868 0.020 0.000 0.867 20 T HN 0.367 nan 8.240 nan 0.000 0.454 21 A N 1.643 124.482 122.820 0.032 0.000 1.972 21 A HA -0.028 4.291 4.320 -0.001 0.000 0.219 21 A C 2.147 179.753 177.584 0.036 0.000 1.169 21 A CA 1.147 53.207 52.037 0.039 0.000 0.635 21 A CB -0.497 18.531 19.000 0.047 0.000 0.810 21 A HN 0.305 nan 8.150 nan 0.000 0.446 22 M N -0.291 119.327 119.600 0.030 0.000 2.557 22 M HA 0.079 4.559 4.480 -0.001 0.000 0.259 22 M C 1.735 178.046 176.300 0.020 0.000 1.086 22 M CA 0.545 55.860 55.300 0.025 0.000 1.096 22 M CB -1.174 31.439 32.600 0.022 0.000 1.424 22 M HN 0.430 nan 8.290 nan 0.000 0.488 23 I N 0.254 120.836 120.570 0.020 0.000 2.530 23 I HA -0.254 3.915 4.170 -0.001 0.000 0.257 23 I C 2.363 178.489 176.117 0.015 0.000 1.179 23 I CA 0.893 62.203 61.300 0.016 0.000 1.440 23 I CB -0.594 37.416 38.000 0.015 0.000 1.087 23 I HN 0.211 nan 8.210 nan 0.000 0.440 24 A N 1.072 123.903 122.820 0.020 0.000 2.076 24 A HA -0.129 4.190 4.320 -0.001 0.000 0.220 24 A C 2.415 180.003 177.584 0.007 0.000 1.160 24 A CA 1.611 53.659 52.037 0.018 0.000 0.653 24 A CB -1.213 17.804 19.000 0.029 0.000 0.801 24 A HN 0.476 nan 8.150 nan 0.000 0.455 25 G N 0.127 108.931 108.800 0.006 0.000 2.479 25 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.220 25 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.220 25 G C 1.393 176.293 174.900 0.000 0.000 1.115 25 G CA 1.008 46.109 45.100 0.000 0.000 0.757 25 G HN 0.539 nan 8.290 nan 0.000 0.560 26 I N 1.181 121.753 120.570 0.004 0.000 2.208 26 I HA -0.156 4.014 4.170 -0.001 0.000 0.245 26 I C 3.063 179.181 176.117 0.002 0.000 1.097 26 I CA 1.067 62.369 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 0.252 nan 8.210 nan 0.000 0.413 27 G N 1.687 110.486 108.800 -0.001 0.000 2.511 27 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 27 G HA3 -0.196 3.763 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 0.837 45.934 45.100 -0.005 0.000 0.788 27 G HN 0.294 nan 8.290 nan 0.000 0.560 28 P HA -0.042 nan 4.420 nan 0.000 0.218 28 P C 2.070 179.371 177.300 0.001 0.000 1.148 28 P CA 1.667 64.759 63.100 -0.013 0.000 0.822 28 P CB -0.426 31.258 31.700 -0.028 0.000 0.784 29 G N -0.293 108.508 108.800 0.003 0.000 2.421 29 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.216 29 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.216 29 G C 1.612 176.525 174.900 0.021 0.000 1.171 29 G CA 0.841 45.947 45.100 0.010 0.000 0.775 29 G HN 0.147 nan 8.290 nan 0.000 0.543 30 V N 1.525 121.452 119.914 0.021 0.000 2.237 30 V HA -0.057 4.062 4.120 -0.001 0.000 0.245 30 V C 3.169 179.297 176.094 0.056 0.000 1.046 30 V CA 2.156 64.475 62.300 0.032 0.000 1.007 30 V CB -1.215 30.618 31.823 0.015 0.000 0.638 30 V HN 0.436 nan 8.190 nan 0.000 0.445 31 G N -1.158 107.665 108.800 0.039 0.000 2.418 31 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 31 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 31 G C 1.514 176.475 174.900 0.102 0.000 1.158 31 G CA 0.843 45.977 45.100 0.056 0.000 0.771 31 G HN 0.566 nan 8.290 nan 0.000 0.545 32 Q N -0.038 119.799 119.800 0.061 0.000 2.172 32 Q HA 0.043 4.382 4.340 -0.001 0.000 0.200 32 Q C 2.804 178.837 176.000 0.054 0.000 0.964 32 Q CA 0.809 56.643 55.803 0.051 0.000 0.855 32 Q CB -0.228 28.523 28.738 0.022 0.000 0.918 32 Q HN 0.455 nan 8.270 nan 0.000 0.444 33 G N 0.128 108.965 108.800 0.061 0.000 2.408 33 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.217 33 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.217 33 G C 1.172 176.107 174.900 0.059 0.000 1.150 33 G CA 0.667 45.796 45.100 0.048 0.000 0.776 33 G HN 0.386 nan 8.290 nan 0.000 0.542 34 Y N 1.975 122.272 120.300 -0.005 0.000 2.145 34 Y HA 0.005 4.555 4.550 -0.001 0.000 0.286 34 Y C 2.905 178.803 175.900 -0.004 0.000 1.145 34 Y CA 1.565 59.663 58.100 -0.004 0.000 1.148 34 Y CB -0.360 38.097 38.460 -0.004 0.000 0.981 34 Y HN 0.239 nan 8.280 nan 0.000 0.507 35 A N 0.589 123.449 122.820 0.068 0.000 1.940 35 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 35 A C 2.395 179.921 177.584 -0.096 0.000 1.176 35 A CA 1.902 53.928 52.037 -0.018 0.000 0.631 35 A CB -1.488 17.548 19.000 0.060 0.000 0.814 35 A HN 0.640 nan 8.150 nan 0.000 0.446 36 A N -0.534 122.247 122.820 -0.065 0.000 1.930 36 A HA 0.152 4.471 4.320 -0.001 0.000 0.217 36 A C 2.389 179.913 177.584 -0.101 0.000 1.175 36 A CA 1.827 53.827 52.037 -0.063 0.000 0.627 36 A CB -1.296 17.685 19.000 -0.033 0.000 0.815 36 A HN 0.705 nan 8.150 nan 0.000 0.443 37 G N -0.211 108.498 108.800 -0.152 0.000 2.418 37 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 37 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 37 G C 1.581 176.358 174.900 -0.205 0.000 1.158 37 G CA 0.989 45.986 45.100 -0.171 0.000 0.771 37 G HN 0.397 nan 8.290 nan 0.000 0.545 38 K N 0.990 121.209 120.400 -0.302 0.000 2.148 38 K HA 0.120 4.439 4.320 -0.001 0.000 0.204 38 K C 2.785 179.306 176.600 -0.130 0.000 1.050 38 K CA 1.056 57.196 56.287 -0.245 0.000 0.942 38 K CB -0.647 31.673 32.500 -0.300 0.000 0.724 38 K HN 0.275 nan 8.250 nan 0.000 0.446 39 A N 1.043 123.799 122.820 -0.108 0.000 1.930 39 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 39 A C 2.489 180.040 177.584 -0.056 0.000 1.175 39 A CA 1.239 53.237 52.037 -0.065 0.000 0.627 39 A CB -0.535 18.436 19.000 -0.049 0.000 0.815 39 A HN 0.044 nan 8.150 nan 0.000 0.443 40 V N 0.044 119.920 119.914 -0.064 0.000 2.307 40 V HA -0.258 3.862 4.120 -0.001 0.000 0.245 40 V C 2.521 178.587 176.094 -0.047 0.000 1.045 40 V CA 2.282 64.552 62.300 -0.050 0.000 1.024 40 V CB -0.615 31.178 31.823 -0.050 0.000 0.651 40 V HN 0.791 nan 8.190 nan 0.000 0.449 41 E N -0.301 119.863 120.200 -0.060 0.000 2.153 41 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 41 E C 2.259 178.835 176.600 -0.039 0.000 0.988 41 E CA 1.452 57.822 56.400 -0.050 0.000 0.811 41 E CB -0.011 29.651 29.700 -0.064 0.000 0.746 41 E HN 0.560 nan 8.360 nan 0.000 0.466 42 S N -0.230 115.445 115.700 -0.041 0.000 2.406 42 S HA -0.085 4.384 4.470 -0.001 0.000 0.224 42 S C 2.011 176.597 174.600 -0.023 0.000 1.030 42 S CA 0.863 59.045 58.200 -0.030 0.000 0.958 42 S CB 0.290 63.471 63.200 -0.031 0.000 0.811 42 S HN 0.421 nan 8.310 nan 0.000 0.489 43 V N 0.193 120.092 119.914 -0.024 0.000 2.667 43 V HA 0.144 4.264 4.120 -0.001 0.000 0.252 43 V C 2.167 178.251 176.094 -0.017 0.000 1.065 43 V CA 1.227 63.516 62.300 -0.019 0.000 1.083 43 V CB -1.252 30.560 31.823 -0.019 0.000 0.692 43 V HN 0.364 nan 8.190 nan 0.000 0.468 44 A N 0.695 123.503 122.820 -0.019 0.000 1.898 44 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 44 A C 2.459 180.035 177.584 -0.013 0.000 1.181 44 A CA 1.673 53.700 52.037 -0.016 0.000 0.620 44 A CB -0.487 18.502 19.000 -0.018 0.000 0.819 44 A HN 0.515 nan 8.150 nan 0.000 0.442 45 R N -0.744 119.748 120.500 -0.014 0.000 2.161 45 R HA 0.032 4.372 4.340 -0.001 0.000 0.213 45 R C -0.013 176.281 176.300 -0.010 0.000 1.055 45 R CA 0.922 57.015 56.100 -0.011 0.000 0.996 45 R CB 0.107 30.400 30.300 -0.012 0.000 0.901 45 R HN 0.599 nan 8.270 nan 0.000 0.456 46 Q N -0.444 119.350 119.800 -0.011 0.000 3.230 46 Q HA 0.206 4.546 4.340 -0.001 0.000 0.303 46 Q C -2.416 173.579 176.000 -0.009 0.000 0.884 46 Q CA -1.535 54.262 55.803 -0.009 0.000 0.859 46 Q CB 1.647 30.380 28.738 -0.008 0.000 1.432 46 Q HN 0.008 nan 8.270 nan 0.000 0.403 47 P HA -0.219 nan 4.420 nan 0.000 0.220 47 P C 0.584 177.880 177.300 -0.007 0.000 1.144 47 P CA 1.503 64.599 63.100 -0.008 0.000 0.800 47 P CB 0.376 32.072 31.700 -0.007 0.000 0.772 48 E N -0.097 120.100 120.200 -0.006 0.000 2.208 48 E HA -0.009 4.340 4.350 -0.001 0.000 0.193 48 E C 1.735 178.331 176.600 -0.005 0.000 0.988 48 E CA 1.092 57.489 56.400 -0.005 0.000 0.828 48 E CB -1.070 28.628 29.700 -0.004 0.000 0.763 48 E HN 0.173 nan 8.360 nan 0.000 0.478 49 A N 1.041 123.858 122.820 -0.006 0.000 2.370 49 A HA 0.105 4.425 4.320 -0.001 0.000 0.238 49 A C 1.678 179.258 177.584 -0.007 0.000 1.289 49 A CA -0.007 52.027 52.037 -0.006 0.000 0.885 49 A CB -0.424 18.573 19.000 -0.006 0.000 0.961 49 A HN 0.108 nan 8.150 nan 0.000 0.499 50 K N 0.196 120.591 120.400 -0.007 0.000 2.063 50 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 50 K C 1.962 178.558 176.600 -0.007 0.000 1.048 50 K CA 1.670 57.952 56.287 -0.009 0.000 0.928 50 K CB -0.432 32.063 32.500 -0.008 0.000 0.713 50 K HN 0.415 nan 8.250 nan 0.000 0.442 51 G N 1.006 109.803 108.800 -0.006 0.000 2.459 51 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 51 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 51 G C 1.074 175.971 174.900 -0.004 0.000 1.183 51 G CA 1.212 46.309 45.100 -0.005 0.000 0.776 51 G HN 0.337 nan 8.290 nan 0.000 0.552 52 D N 0.331 120.729 120.400 -0.004 0.000 2.178 52 D HA -0.027 4.613 4.640 -0.001 0.000 0.202 52 D C 2.543 178.840 176.300 -0.004 0.000 0.974 52 D CA 0.305 54.303 54.000 -0.003 0.000 0.841 52 D CB -0.111 40.688 40.800 -0.002 0.000 0.953 52 D HN 0.369 nan 8.370 nan 0.000 0.478 53 I N 0.407 120.973 120.570 -0.007 0.000 2.179 53 I HA -0.217 3.953 4.170 -0.001 0.000 0.242 53 I C 2.302 178.413 176.117 -0.010 0.000 1.088 53 I CA 0.849 62.143 61.300 -0.010 0.000 1.357 53 I CB -0.016 37.975 38.000 -0.014 0.000 1.051 53 I HN -0.039 nan 8.210 nan 0.000 0.409 54 I N 0.065 120.629 120.570 -0.009 0.000 2.500 54 I HA -0.213 3.957 4.170 -0.001 0.000 0.252 54 I C 2.703 178.817 176.117 -0.006 0.000 1.142 54 I CA 1.278 62.573 61.300 -0.009 0.000 1.451 54 I CB -0.204 37.790 38.000 -0.009 0.000 1.093 54 I HN 0.294 nan 8.210 nan 0.000 0.430 55 S N -0.328 115.369 115.700 -0.004 0.000 2.387 55 S HA -0.134 4.335 4.470 -0.001 0.000 0.226 55 S C 1.939 176.538 174.600 -0.001 0.000 1.026 55 S CA 1.555 59.754 58.200 -0.002 0.000 0.972 55 S CB -0.654 62.545 63.200 -0.002 0.000 0.814 55 S HN 0.313 nan 8.310 nan 0.000 0.477 56 T N 2.170 116.724 114.554 -0.001 0.000 2.857 56 T HA 0.105 4.455 4.350 -0.001 0.000 0.266 56 T C 1.708 176.410 174.700 0.003 0.000 1.048 56 T CA 1.329 63.431 62.100 0.002 0.000 1.139 56 T CB -0.365 68.505 68.868 0.003 0.000 0.874 56 T HN 0.447 nan 8.240 nan 0.000 0.455 57 M N 0.919 120.518 119.600 -0.001 0.000 2.117 57 M HA -0.100 4.380 4.480 -0.001 0.000 0.262 57 M C 2.101 178.402 176.300 0.001 0.000 1.065 57 M CA 1.593 56.892 55.300 -0.002 0.000 1.114 57 M CB -0.244 32.350 32.600 -0.010 0.000 1.361 57 M HN 0.080 nan 8.290 nan 0.000 0.408 58 V N 0.747 120.660 119.914 -0.001 0.000 2.358 58 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 58 V C 2.398 178.492 176.094 -0.000 0.000 1.047 58 V CA 1.481 63.780 62.300 -0.002 0.000 1.035 58 V CB -0.647 31.174 31.823 -0.003 0.000 0.658 58 V HN 0.558 nan 8.190 nan 0.000 0.452 59 L N 0.348 121.572 121.223 0.001 0.000 1.994 59 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 59 L C 2.431 179.303 176.870 0.004 0.000 1.071 59 L CA 2.276 57.117 54.840 0.003 0.000 0.745 59 L CB -0.968 41.094 42.059 0.004 0.000 0.892 59 L HN 0.445 nan 8.230 nan 0.000 0.431 60 G N -1.327 107.478 108.800 0.008 0.000 2.422 60 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.218 60 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.218 60 G C 1.409 176.316 174.900 0.011 0.000 1.146 60 G CA 0.407 45.515 45.100 0.014 0.000 0.769 60 G HN 0.470 nan 8.290 nan 0.000 0.547 61 Q N 0.008 119.813 119.800 0.008 0.000 2.119 61 Q HA 0.070 4.409 4.340 -0.001 0.000 0.201 61 Q C 3.032 179.026 176.000 -0.009 0.000 0.972 61 Q CA 0.995 56.800 55.803 0.004 0.000 0.847 61 Q CB -0.208 28.532 28.738 0.003 0.000 0.903 61 Q HN 0.471 nan 8.270 nan 0.000 0.433 62 A N 0.361 123.175 122.820 -0.010 0.000 1.908 62 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 62 A C 2.305 179.872 177.584 -0.029 0.000 1.181 62 A CA 1.386 53.412 52.037 -0.019 0.000 0.627 62 A CB -0.749 18.244 19.000 -0.012 0.000 0.818 62 A HN 0.218 nan 8.150 nan 0.000 0.445 63 V N -0.240 119.663 119.914 -0.018 0.000 2.343 63 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 63 V C 2.955 179.026 176.094 -0.039 0.000 1.051 63 V CA 1.935 64.223 62.300 -0.021 0.000 1.036 63 V CB -1.083 30.738 31.823 -0.004 0.000 0.654 63 V HN 0.613 nan 8.190 nan 0.000 0.451 64 A N -0.375 122.428 122.820 -0.030 0.000 2.168 64 A HA -0.164 4.155 4.320 -0.001 0.000 0.215 64 A C 2.104 179.650 177.584 -0.063 0.000 1.152 64 A CA 1.536 53.552 52.037 -0.035 0.000 0.716 64 A CB -0.373 18.621 19.000 -0.010 0.000 0.794 64 A HN 0.572 nan 8.150 nan 0.000 0.465 65 E N 0.597 120.753 120.200 -0.074 0.000 2.285 65 E HA -0.100 4.249 4.350 -0.001 0.000 0.194 65 E C 2.044 178.537 176.600 -0.179 0.000 0.997 65 E CA 1.194 57.538 56.400 -0.094 0.000 0.845 65 E CB -0.277 29.381 29.700 -0.069 0.000 0.782 65 E HN 0.652 nan 8.360 nan 0.000 0.491 66 S N -0.705 114.847 115.700 -0.247 0.000 2.370 66 S HA -0.228 4.242 4.470 -0.001 0.000 0.226 66 S C 2.175 176.213 174.600 -0.936 0.000 1.033 66 S CA 1.788 59.683 58.200 -0.509 0.000 1.011 66 S CB -1.302 61.640 63.200 -0.431 0.000 0.852 66 S HN 0.429 nan 8.310 nan 0.000 0.457 67 T N -1.435 112.758 114.554 -0.602 0.000 2.995 67 T HA 0.197 4.547 4.350 -0.001 0.000 0.269 67 T C 1.945 176.533 174.700 -0.186 0.000 1.091 67 T CA 0.943 62.805 62.100 -0.397 0.000 1.128 67 T CB -1.009 67.814 68.868 -0.074 0.000 0.891 67 T HN 0.489 nan 8.240 nan 0.000 0.492 68 G N 1.940 110.638 108.800 -0.170 0.000 2.402 68 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.216 68 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.216 68 G C 1.442 176.298 174.900 -0.073 0.000 1.162 68 G CA 0.605 45.654 45.100 -0.084 0.000 0.777 68 G HN 0.454 nan 8.290 nan 0.000 0.539 69 I N 0.240 120.724 120.570 -0.144 0.000 2.315 69 I HA -0.057 4.112 4.170 -0.001 0.000 0.248 69 I C 2.498 178.648 176.117 0.055 0.000 1.117 69 I CA 0.500 61.759 61.300 -0.068 0.000 1.404 69 I CB -1.228 36.714 38.000 -0.096 0.000 1.071 69 I HN 0.136 nan 8.210 nan 0.000 0.419 70 Y N 1.255 121.562 120.300 0.012 0.000 2.145 70 Y HA -0.147 4.402 4.550 -0.001 0.000 0.286 70 Y C 3.012 178.921 175.900 0.014 0.000 1.145 70 Y CA 0.844 58.951 58.100 0.012 0.000 1.148 70 Y CB -1.470 36.996 38.460 0.010 0.000 0.981 70 Y HN 0.093 nan 8.280 nan 0.000 0.507 71 S N -0.037 115.765 115.700 0.170 0.000 2.382 71 S HA -0.144 4.325 4.470 -0.001 0.000 0.228 71 S C 2.096 176.743 174.600 0.078 0.000 1.027 71 S CA 1.109 59.371 58.200 0.102 0.000 0.991 71 S CB -0.651 62.590 63.200 0.068 0.000 0.823 71 S HN 0.339 nan 8.310 nan 0.000 0.469 72 L N 1.630 122.893 121.223 0.067 0.000 2.083 72 L HA -0.007 4.333 4.340 -0.001 0.000 0.209 72 L C 2.099 179.012 176.870 0.072 0.000 1.083 72 L CA 1.560 56.435 54.840 0.059 0.000 0.752 72 L CB -0.647 41.439 42.059 0.044 0.000 0.899 72 L HN 0.122 nan 8.230 nan 0.000 0.433 73 V N -0.416 119.549 119.914 0.086 0.000 2.427 73 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 73 V C 2.491 178.624 176.094 0.065 0.000 1.051 73 V CA 1.335 63.684 62.300 0.080 0.000 1.048 73 V CB -0.465 31.415 31.823 0.095 0.000 0.666 73 V HN 0.351 nan 8.190 nan 0.000 0.456 74 I N 0.634 121.243 120.570 0.066 0.000 2.315 74 I HA -0.179 3.991 4.170 -0.001 0.000 0.248 74 I C 2.648 178.790 176.117 0.043 0.000 1.117 74 I CA 1.904 63.232 61.300 0.046 0.000 1.404 74 I CB -1.522 36.510 38.000 0.052 0.000 1.071 74 I HN 0.307 nan 8.210 nan 0.000 0.419 75 A N 0.587 123.437 122.820 0.051 0.000 1.930 75 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 75 A C 2.350 179.960 177.584 0.042 0.000 1.175 75 A CA 1.060 53.121 52.037 0.041 0.000 0.627 75 A CB -0.671 18.353 19.000 0.041 0.000 0.815 75 A HN 0.398 nan 8.150 nan 0.000 0.443 76 L N -0.758 120.512 121.223 0.079 0.000 2.240 76 L HA -0.045 4.294 4.340 -0.001 0.000 0.211 76 L C 2.297 179.245 176.870 0.129 0.000 1.106 76 L CA 0.562 55.491 54.840 0.149 0.000 0.793 76 L CB -0.349 41.814 42.059 0.173 0.000 0.927 76 L HN 0.362 nan 8.230 nan 0.000 0.446 77 I N -0.299 120.310 120.570 0.064 0.000 2.202 77 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 77 I C 2.334 178.447 176.117 -0.006 0.000 1.091 77 I CA 1.281 62.596 61.300 0.025 0.000 1.368 77 I CB -0.106 37.887 38.000 -0.013 0.000 1.058 77 I HN 0.190 nan 8.210 nan 0.000 0.410 78 L N 0.086 121.304 121.223 -0.009 0.000 2.131 78 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 78 L C 2.343 179.187 176.870 -0.044 0.000 1.092 78 L CA 1.179 56.014 54.840 -0.009 0.000 0.759 78 L CB -0.321 41.757 42.059 0.032 0.000 0.903 78 L HN 0.299 nan 8.230 nan 0.000 0.435 79 L N -2.439 118.721 121.223 -0.105 0.000 2.202 79 L HA -0.099 4.241 4.340 -0.001 0.000 0.205 79 L C 1.594 178.240 176.870 -0.374 0.000 1.083 79 L CA 1.162 55.819 54.840 -0.306 0.000 0.790 79 L CB -0.140 41.603 42.059 -0.527 0.000 0.942 79 L HN 0.248 nan 8.230 nan 0.000 0.452 80 Y N -1.429 118.872 120.300 0.002 0.000 2.448 80 Y HA 0.396 4.946 4.550 -0.001 0.000 0.257 80 Y C 1.033 176.927 175.900 -0.010 0.000 1.089 80 Y CA -0.053 58.046 58.100 -0.002 0.000 1.245 80 Y CB 0.882 39.342 38.460 -0.001 0.000 1.282 80 Y HN -0.009 nan 8.280 nan 0.000 0.529 81 A N 0.493 123.378 122.820 0.108 0.000 3.045 81 A HA 0.146 4.466 4.320 -0.001 0.000 0.244 81 A C -0.655 176.917 177.584 -0.021 0.000 0.917 81 A CA -0.510 51.553 52.037 0.043 0.000 1.075 81 A CB -0.364 18.657 19.000 0.035 0.000 1.202 81 A HN 0.198 nan 8.150 nan 0.000 0.486 82 N N 1.734 120.420 118.700 -0.024 0.000 2.411 82 N HA 0.066 4.805 4.740 -0.001 0.000 0.265 82 N C -1.739 173.695 175.510 -0.127 0.000 1.266 82 N CA -0.402 52.605 53.050 -0.071 0.000 0.889 82 N CB 1.252 39.738 38.487 -0.002 0.000 1.069 82 N HN 0.157 nan 8.380 nan 0.000 0.476 83 P HA 0.108 nan 4.420 nan 0.000 0.251 83 P C 0.588 177.722 177.300 -0.276 0.000 1.223 83 P CA 0.553 63.460 63.100 -0.321 0.000 0.796 83 P CB 0.104 31.533 31.700 -0.452 0.000 1.068 84 F N 0.133 120.089 119.950 0.009 0.000 2.317 84 F HA -0.075 4.451 4.527 -0.000 0.000 0.293 84 F C 2.390 178.196 175.800 0.011 0.000 1.085 84 F CA 0.442 58.447 58.000 0.009 0.000 1.390 84 F CB -0.914 38.091 39.000 0.008 0.000 1.077 84 F HN -0.284 nan 8.300 nan 0.000 0.517 85 V N -1.264 118.755 119.914 0.175 0.000 2.469 85 V HA -0.154 3.965 4.120 -0.001 0.000 0.251 85 V C 2.128 178.267 176.094 0.076 0.000 1.064 85 V CA 2.126 64.491 62.300 0.109 0.000 1.066 85 V CB -1.769 30.099 31.823 0.075 0.000 0.667 85 V HN 0.334 nan 8.190 nan 0.000 0.461 86 G N -0.068 108.767 108.800 0.058 0.000 2.511 86 G HA2 0.048 4.008 3.960 -0.001 0.000 0.217 86 G HA3 0.048 4.008 3.960 -0.001 0.000 0.217 86 G C 1.449 176.377 174.900 0.047 0.000 1.133 86 G CA 0.571 45.695 45.100 0.039 0.000 0.792 86 G HN 0.543 nan 8.290 nan 0.000 0.539 87 L N 0.209 121.475 121.223 0.071 0.000 2.492 87 L HA 0.272 4.611 4.340 -0.001 0.000 0.223 87 L C 0.727 177.635 176.870 0.063 0.000 1.132 87 L CA -0.150 54.734 54.840 0.073 0.000 0.850 87 L CB -0.179 41.947 42.059 0.112 0.000 0.966 87 L HN 0.084 nan 8.230 nan 0.000 0.454 88 L N 0.801 122.063 121.223 0.066 0.000 2.360 88 L HA 0.371 4.711 4.340 -0.001 0.000 0.276 88 L C 1.007 177.898 176.870 0.036 0.000 1.121 88 L CA 0.157 55.027 54.840 0.050 0.000 0.845 88 L CB 0.219 42.312 42.059 0.056 0.000 1.143 88 L HN 0.259 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