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_v 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 -0.033 0.000 1.140 1 M CA 0.000 55.223 55.300 -0.128 0.000 0.988 1 M CB 0.000 32.473 32.600 -0.212 0.000 1.302 2 D N 2.940 123.359 120.400 0.030 0.000 2.348 2 D HA 0.341 4.981 4.640 0.000 0.000 0.249 2 D C 0.734 177.089 176.300 0.090 0.000 1.110 2 D CA -0.677 53.361 54.000 0.064 0.000 0.967 2 D CB 0.900 41.750 40.800 0.082 0.000 1.139 2 D HN 0.693 nan 8.370 nan 0.000 0.466 3 M N 0.940 120.581 119.600 0.069 0.000 2.229 3 M HA 0.023 4.503 4.480 0.000 0.000 0.264 3 M C 1.361 177.712 176.300 0.086 0.000 1.063 3 M CA 1.142 56.482 55.300 0.066 0.000 1.114 3 M CB -0.719 31.908 32.600 0.045 0.000 1.387 3 M HN 0.608 nan 8.290 nan 0.000 0.420 4 L N -0.627 120.649 121.223 0.088 0.000 2.093 4 L HA -0.087 4.253 4.340 0.000 0.000 0.208 4 L C 2.130 179.062 176.870 0.102 0.000 1.085 4 L CA 1.843 56.724 54.840 0.070 0.000 0.755 4 L CB -1.104 40.979 42.059 0.040 0.000 0.904 4 L HN 0.428 nan 8.230 nan 0.000 0.435 5 F N -0.346 119.603 119.950 -0.000 0.000 2.146 5 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 5 F C 2.333 178.130 175.800 -0.006 0.000 1.096 5 F CA 1.200 59.198 58.000 -0.004 0.000 1.275 5 F CB -0.073 38.924 39.000 -0.005 0.000 1.008 5 F HN 0.190 nan 8.300 nan 0.000 0.480 6 A N 0.248 123.237 122.820 0.281 0.000 1.877 6 A HA -0.228 4.092 4.320 0.000 0.000 0.216 6 A C 2.129 179.784 177.584 0.118 0.000 1.186 6 A CA 1.877 54.006 52.037 0.153 0.000 0.620 6 A CB -0.655 18.391 19.000 0.077 0.000 0.822 6 A HN 0.391 nan 8.150 nan 0.000 0.443 7 K N -1.005 119.453 120.400 0.097 0.000 2.097 7 K HA -0.090 4.230 4.320 0.000 0.000 0.206 7 K C 2.104 178.737 176.600 0.055 0.000 1.049 7 K CA 1.647 57.976 56.287 0.069 0.000 0.933 7 K CB -0.357 32.174 32.500 0.053 0.000 0.717 7 K HN 0.472 nan 8.250 nan 0.000 0.442 8 T N 0.909 115.491 114.554 0.048 0.000 2.708 8 T HA -0.122 4.228 4.350 0.000 0.000 0.266 8 T C 1.954 176.664 174.700 0.017 0.000 1.037 8 T CA 1.628 63.727 62.100 -0.002 0.000 1.146 8 T CB -0.135 68.675 68.868 -0.096 0.000 0.865 8 T HN 0.230 nan 8.240 nan 0.000 0.435 9 V N -0.201 119.757 119.914 0.074 0.000 2.788 9 V HA 0.075 4.195 4.120 0.000 0.000 0.251 9 V C 2.246 178.352 176.094 0.019 0.000 1.068 9 V CA 0.860 63.198 62.300 0.063 0.000 1.090 9 V CB -0.666 31.235 31.823 0.130 0.000 0.710 9 V HN 0.284 nan 8.190 nan 0.000 0.467 10 V N 0.289 120.214 119.914 0.020 0.000 2.379 10 V HA -0.112 4.008 4.120 0.000 0.000 0.245 10 V C 2.553 178.664 176.094 0.028 0.000 1.044 10 V CA 2.404 64.694 62.300 -0.016 0.000 1.036 10 V CB -0.240 31.591 31.823 0.013 0.000 0.664 10 V HN 0.535 nan 8.190 nan 0.000 0.453 11 L N -0.328 120.922 121.223 0.045 0.000 2.109 11 L HA -0.066 4.274 4.340 0.000 0.000 0.207 11 L C 2.691 179.572 176.870 0.019 0.000 1.086 11 L CA 1.362 56.229 54.840 0.044 0.000 0.760 11 L CB -0.756 41.319 42.059 0.027 0.000 0.910 11 L HN 0.349 nan 8.230 nan 0.000 0.437 12 A N 0.205 123.028 122.820 0.006 0.000 1.902 12 A HA -0.167 4.153 4.320 0.000 0.000 0.217 12 A C 2.503 180.086 177.584 -0.002 0.000 1.181 12 A CA 1.723 53.758 52.037 -0.004 0.000 0.623 12 A CB -0.634 18.360 19.000 -0.010 0.000 0.818 12 A HN 0.393 nan 8.150 nan 0.000 0.443 13 A N -0.842 121.975 122.820 -0.006 0.000 1.969 13 A HA -0.006 4.314 4.320 0.000 0.000 0.218 13 A C 2.381 179.971 177.584 0.010 0.000 1.169 13 A CA 1.862 53.889 52.037 -0.016 0.000 0.635 13 A CB -0.637 18.328 19.000 -0.059 0.000 0.810 13 A HN 0.431 nan 8.150 nan 0.000 0.445 14 S N -0.285 115.440 115.700 0.041 0.000 2.387 14 S HA 0.054 4.524 4.470 0.000 0.000 0.226 14 S C 2.275 176.900 174.600 0.042 0.000 1.026 14 S CA 0.936 59.188 58.200 0.087 0.000 0.972 14 S CB -0.311 62.969 63.200 0.134 0.000 0.814 14 S HN 0.767 nan 8.310 nan 0.000 0.477 15 A N 1.139 123.969 122.820 0.016 0.000 1.877 15 A HA -0.034 4.286 4.320 0.000 0.000 0.216 15 A C 2.305 179.892 177.584 0.005 0.000 1.186 15 A CA 1.415 53.451 52.037 -0.002 0.000 0.620 15 A CB -0.886 18.106 19.000 -0.012 0.000 0.822 15 A HN 0.335 nan 8.150 nan 0.000 0.443 16 V N -0.064 119.854 119.914 0.007 0.000 2.343 16 V HA -0.173 3.947 4.120 0.000 0.000 0.247 16 V C 2.804 178.908 176.094 0.016 0.000 1.051 16 V CA 1.971 64.276 62.300 0.007 0.000 1.036 16 V CB -1.383 30.441 31.823 0.003 0.000 0.654 16 V HN 0.618 nan 8.190 nan 0.000 0.451 17 G N -0.540 108.276 108.800 0.026 0.000 2.418 17 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 17 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 17 G C 1.757 176.681 174.900 0.040 0.000 1.158 17 G CA 1.019 46.142 45.100 0.039 0.000 0.771 17 G HN 0.601 nan 8.290 nan 0.000 0.545 18 A N 0.869 123.710 122.820 0.035 0.000 1.898 18 A HA 0.194 4.514 4.320 0.000 0.000 0.216 18 A C 2.706 180.304 177.584 0.023 0.000 1.181 18 A CA 2.017 54.072 52.037 0.029 0.000 0.620 18 A CB -1.038 17.970 19.000 0.015 0.000 0.819 18 A HN 0.500 nan 8.150 nan 0.000 0.442 19 G N -1.101 107.709 108.800 0.016 0.000 2.418 19 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 19 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 19 G C 1.556 176.466 174.900 0.018 0.000 1.158 19 G CA 1.639 46.747 45.100 0.014 0.000 0.771 19 G HN 0.426 nan 8.290 nan 0.000 0.545 20 T N 1.615 116.181 114.554 0.019 0.000 2.788 20 T HA 0.030 4.380 4.350 0.000 0.000 0.268 20 T C 2.798 177.513 174.700 0.026 0.000 1.044 20 T CA 1.397 63.509 62.100 0.020 0.000 1.139 20 T CB -0.319 68.561 68.868 0.020 0.000 0.867 20 T HN 0.368 nan 8.240 nan 0.000 0.454 21 A N 1.742 124.581 122.820 0.032 0.000 1.972 21 A HA -0.040 4.280 4.320 0.000 0.000 0.219 21 A C 2.151 179.757 177.584 0.036 0.000 1.169 21 A CA 1.188 53.248 52.037 0.039 0.000 0.635 21 A CB -0.510 18.519 19.000 0.047 0.000 0.810 21 A HN 0.316 nan 8.150 nan 0.000 0.446 22 M N -0.293 119.326 119.600 0.030 0.000 2.549 22 M HA 0.073 4.553 4.480 0.000 0.000 0.260 22 M C 1.704 178.016 176.300 0.021 0.000 1.076 22 M CA 0.569 55.885 55.300 0.026 0.000 1.090 22 M CB -1.186 31.427 32.600 0.023 0.000 1.418 22 M HN 0.427 nan 8.290 nan 0.000 0.486 23 I N 0.247 120.829 120.570 0.020 0.000 2.567 23 I HA -0.235 3.935 4.170 0.000 0.000 0.257 23 I C 2.354 178.480 176.117 0.016 0.000 1.184 23 I CA 0.800 62.110 61.300 0.016 0.000 1.451 23 I CB -0.539 37.471 38.000 0.016 0.000 1.089 23 I HN 0.210 nan 8.210 nan 0.000 0.441 24 A N 0.991 123.823 122.820 0.020 0.000 2.070 24 A HA -0.101 4.219 4.320 0.000 0.000 0.220 24 A C 2.401 179.990 177.584 0.008 0.000 1.159 24 A CA 1.527 53.575 52.037 0.019 0.000 0.656 24 A CB -1.144 17.874 19.000 0.030 0.000 0.800 24 A HN 0.467 nan 8.150 nan 0.000 0.453 25 G N 0.111 108.916 108.800 0.007 0.000 2.501 25 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 25 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 25 G C 1.377 176.278 174.900 0.001 0.000 1.114 25 G CA 0.960 46.061 45.100 0.001 0.000 0.757 25 G HN 0.532 nan 8.290 nan 0.000 0.559 26 I N 1.190 121.763 120.570 0.004 0.000 2.208 26 I HA -0.163 4.007 4.170 0.000 0.000 0.245 26 I C 3.035 179.153 176.117 0.002 0.000 1.097 26 I CA 1.090 62.393 61.300 0.004 0.000 1.363 26 I CB -0.450 37.553 38.000 0.005 0.000 1.051 26 I HN 0.254 nan 8.210 nan 0.000 0.413 27 G N 1.612 110.412 108.800 -0.001 0.000 2.484 27 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 27 G HA3 -0.177 3.783 3.960 0.000 0.000 0.215 27 G C -0.574 174.322 174.900 -0.005 0.000 1.219 27 G CA 0.750 45.847 45.100 -0.004 0.000 0.791 27 G HN 0.295 nan 8.290 nan 0.000 0.550 28 P HA -0.040 nan 4.420 nan 0.000 0.218 28 P C 2.079 179.380 177.300 0.001 0.000 1.148 28 P CA 1.648 64.740 63.100 -0.012 0.000 0.822 28 P CB -0.426 31.257 31.700 -0.028 0.000 0.784 29 G N -0.227 108.575 108.800 0.003 0.000 2.446 29 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 29 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 29 G C 1.616 176.529 174.900 0.021 0.000 1.168 29 G CA 0.889 45.995 45.100 0.010 0.000 0.771 29 G HN 0.158 nan 8.290 nan 0.000 0.551 30 V N 1.439 121.365 119.914 0.021 0.000 2.270 30 V HA -0.033 4.087 4.120 0.000 0.000 0.245 30 V C 3.156 179.283 176.094 0.055 0.000 1.043 30 V CA 2.105 64.424 62.300 0.032 0.000 1.014 30 V CB -1.150 30.682 31.823 0.015 0.000 0.645 30 V HN 0.440 nan 8.190 nan 0.000 0.447 31 G N -1.082 107.741 108.800 0.038 0.000 2.421 31 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 31 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 31 G C 1.506 176.468 174.900 0.102 0.000 1.171 31 G CA 0.786 45.919 45.100 0.056 0.000 0.775 31 G HN 0.558 nan 8.290 nan 0.000 0.543 32 Q N 0.011 119.847 119.800 0.061 0.000 2.167 32 Q HA 0.029 4.369 4.340 0.000 0.000 0.202 32 Q C 2.799 178.832 176.000 0.054 0.000 0.970 32 Q CA 0.849 56.683 55.803 0.051 0.000 0.855 32 Q CB -0.254 28.498 28.738 0.022 0.000 0.911 32 Q HN 0.455 nan 8.270 nan 0.000 0.438 33 G N 0.156 108.993 108.800 0.062 0.000 2.418 33 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 33 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 33 G C 1.177 176.114 174.900 0.062 0.000 1.158 33 G CA 0.689 45.818 45.100 0.050 0.000 0.771 33 G HN 0.389 nan 8.290 nan 0.000 0.545 34 Y N 1.970 122.267 120.300 -0.005 0.000 2.145 34 Y HA 0.020 4.570 4.550 -0.000 0.000 0.286 34 Y C 2.889 178.787 175.900 -0.004 0.000 1.145 34 Y CA 1.511 59.609 58.100 -0.004 0.000 1.148 34 Y CB -0.336 38.122 38.460 -0.004 0.000 0.981 34 Y HN 0.237 nan 8.280 nan 0.000 0.507 35 A N 0.528 123.384 122.820 0.059 0.000 1.933 35 A HA -0.114 4.206 4.320 0.000 0.000 0.218 35 A C 2.387 179.913 177.584 -0.098 0.000 1.175 35 A CA 1.781 53.802 52.037 -0.026 0.000 0.628 35 A CB -1.444 17.591 19.000 0.057 0.000 0.814 35 A HN 0.627 nan 8.150 nan 0.000 0.444 36 A N -0.479 122.302 122.820 -0.066 0.000 1.930 36 A HA 0.156 4.476 4.320 0.000 0.000 0.217 36 A C 2.386 179.910 177.584 -0.100 0.000 1.175 36 A CA 1.803 53.802 52.037 -0.063 0.000 0.627 36 A CB -1.296 17.684 19.000 -0.033 0.000 0.815 36 A HN 0.695 nan 8.150 nan 0.000 0.443 37 G N -0.176 108.535 108.800 -0.150 0.000 2.418 37 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 37 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 37 G C 1.580 176.357 174.900 -0.205 0.000 1.158 37 G CA 1.014 46.011 45.100 -0.170 0.000 0.771 37 G HN 0.402 nan 8.290 nan 0.000 0.545 38 K N 0.965 121.183 120.400 -0.303 0.000 2.155 38 K HA 0.136 4.456 4.320 0.000 0.000 0.203 38 K C 2.784 179.304 176.600 -0.132 0.000 1.052 38 K CA 1.034 57.173 56.287 -0.247 0.000 0.948 38 K CB -0.633 31.684 32.500 -0.305 0.000 0.728 38 K HN 0.275 nan 8.250 nan 0.000 0.448 39 A N 1.077 123.832 122.820 -0.109 0.000 1.930 39 A HA -0.087 4.233 4.320 0.000 0.000 0.217 39 A C 2.491 180.041 177.584 -0.056 0.000 1.175 39 A CA 1.255 53.253 52.037 -0.066 0.000 0.627 39 A CB -0.561 18.409 19.000 -0.050 0.000 0.815 39 A HN 0.041 nan 8.150 nan 0.000 0.443 40 V N 0.067 119.943 119.914 -0.064 0.000 2.295 40 V HA -0.266 3.854 4.120 0.000 0.000 0.246 40 V C 2.530 178.596 176.094 -0.047 0.000 1.049 40 V CA 2.316 64.586 62.300 -0.049 0.000 1.024 40 V CB -0.628 31.166 31.823 -0.050 0.000 0.648 40 V HN 0.790 nan 8.190 nan 0.000 0.447 41 E N -0.292 119.872 120.200 -0.059 0.000 2.153 41 E HA -0.185 4.165 4.350 0.000 0.000 0.194 41 E C 2.269 178.846 176.600 -0.039 0.000 0.988 41 E CA 1.456 57.826 56.400 -0.050 0.000 0.811 41 E CB -0.018 29.644 29.700 -0.063 0.000 0.746 41 E HN 0.565 nan 8.360 nan 0.000 0.466 42 S N -0.176 115.498 115.700 -0.042 0.000 2.406 42 S HA -0.091 4.379 4.470 0.000 0.000 0.224 42 S C 2.017 176.603 174.600 -0.024 0.000 1.030 42 S CA 0.906 59.087 58.200 -0.031 0.000 0.958 42 S CB 0.257 63.437 63.200 -0.033 0.000 0.811 42 S HN 0.421 nan 8.310 nan 0.000 0.489 43 V N 0.091 119.990 119.914 -0.025 0.000 2.871 43 V HA 0.164 4.284 4.120 0.000 0.000 0.256 43 V C 2.143 178.227 176.094 -0.017 0.000 1.082 43 V CA 1.181 63.470 62.300 -0.019 0.000 1.105 43 V CB -1.223 30.589 31.823 -0.019 0.000 0.713 43 V HN 0.365 nan 8.190 nan 0.000 0.473 44 A N 0.482 123.291 122.820 -0.019 0.000 1.897 44 A HA -0.037 4.283 4.320 0.000 0.000 0.215 44 A C 2.477 180.053 177.584 -0.013 0.000 1.181 44 A CA 1.608 53.636 52.037 -0.016 0.000 0.620 44 A CB -0.484 18.505 19.000 -0.018 0.000 0.821 44 A HN 0.489 nan 8.150 nan 0.000 0.443 45 R N -0.818 119.673 120.500 -0.014 0.000 2.119 45 R HA 0.032 4.372 4.340 0.000 0.000 0.222 45 R C 0.016 176.310 176.300 -0.010 0.000 1.088 45 R CA 0.910 57.003 56.100 -0.012 0.000 0.984 45 R CB 0.103 30.396 30.300 -0.012 0.000 0.884 45 R HN 0.534 nan 8.270 nan 0.000 0.447 46 Q N -0.225 119.569 119.800 -0.011 0.000 3.122 46 Q HA 0.207 4.547 4.340 0.000 0.000 0.282 46 Q C -2.357 173.637 176.000 -0.009 0.000 0.947 46 Q CA -1.620 54.178 55.803 -0.009 0.000 0.812 46 Q CB 1.736 30.468 28.738 -0.009 0.000 1.333 46 Q HN 0.050 nan 8.270 nan 0.000 0.430 47 P HA -0.210 nan 4.420 nan 0.000 0.218 47 P C 0.589 177.885 177.300 -0.007 0.000 1.146 47 P CA 1.436 64.531 63.100 -0.008 0.000 0.813 47 P CB 0.424 32.120 31.700 -0.007 0.000 0.778 48 E N -0.007 120.189 120.200 -0.006 0.000 2.208 48 E HA -0.022 4.328 4.350 0.000 0.000 0.193 48 E C 1.715 178.311 176.600 -0.005 0.000 0.988 48 E CA 1.116 57.513 56.400 -0.005 0.000 0.828 48 E CB -1.093 28.605 29.700 -0.004 0.000 0.763 48 E HN 0.178 nan 8.360 nan 0.000 0.478 49 A N 1.002 123.818 122.820 -0.006 0.000 2.411 49 A HA 0.109 4.429 4.320 0.000 0.000 0.251 49 A C 1.677 179.257 177.584 -0.007 0.000 1.317 49 A CA -0.019 52.014 52.037 -0.006 0.000 0.904 49 A CB -0.409 18.587 19.000 -0.006 0.000 0.993 49 A HN 0.108 nan 8.150 nan 0.000 0.504 50 K N 0.188 120.583 120.400 -0.008 0.000 2.063 50 K HA -0.147 4.173 4.320 0.000 0.000 0.208 50 K C 1.963 178.559 176.600 -0.008 0.000 1.048 50 K CA 1.656 57.938 56.287 -0.009 0.000 0.928 50 K CB -0.424 32.071 32.500 -0.008 0.000 0.713 50 K HN 0.415 nan 8.250 nan 0.000 0.442 51 G N 1.022 109.819 108.800 -0.006 0.000 2.459 51 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 51 G HA3 -0.272 3.688 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 1.195 46.292 45.100 -0.005 0.000 0.776 51 G HN 0.332 nan 8.290 nan 0.000 0.552 52 D N 0.384 120.781 120.400 -0.004 0.000 2.144 52 D HA -0.042 4.598 4.640 0.000 0.000 0.199 52 D C 2.547 178.844 176.300 -0.005 0.000 0.984 52 D CA 0.355 54.352 54.000 -0.004 0.000 0.834 52 D CB -0.136 40.662 40.800 -0.003 0.000 0.955 52 D HN 0.369 nan 8.370 nan 0.000 0.465 53 I N 0.437 121.002 120.570 -0.008 0.000 2.179 53 I HA -0.226 3.944 4.170 0.000 0.000 0.242 53 I C 2.333 178.444 176.117 -0.011 0.000 1.088 53 I CA 0.852 62.146 61.300 -0.011 0.000 1.357 53 I CB -0.043 37.948 38.000 -0.015 0.000 1.051 53 I HN -0.036 nan 8.210 nan 0.000 0.409 54 I N 0.123 120.687 120.570 -0.010 0.000 2.406 54 I HA -0.225 3.945 4.170 0.000 0.000 0.249 54 I C 2.719 178.832 176.117 -0.007 0.000 1.122 54 I CA 1.362 62.657 61.300 -0.010 0.000 1.431 54 I CB -0.231 37.763 38.000 -0.009 0.000 1.087 54 I HN 0.302 nan 8.210 nan 0.000 0.424 55 S N -0.341 115.356 115.700 -0.005 0.000 2.387 55 S HA -0.137 4.333 4.470 0.000 0.000 0.226 55 S C 1.942 176.541 174.600 -0.001 0.000 1.026 55 S CA 1.577 59.775 58.200 -0.003 0.000 0.972 55 S CB -0.662 62.536 63.200 -0.002 0.000 0.814 55 S HN 0.320 nan 8.310 nan 0.000 0.477 56 T N 2.154 116.707 114.554 -0.001 0.000 2.857 56 T HA 0.102 4.452 4.350 0.000 0.000 0.266 56 T C 1.710 176.411 174.700 0.002 0.000 1.048 56 T CA 1.345 63.446 62.100 0.002 0.000 1.139 56 T CB -0.365 68.504 68.868 0.002 0.000 0.874 56 T HN 0.449 nan 8.240 nan 0.000 0.455 57 M N 0.913 120.512 119.600 -0.002 0.000 2.117 57 M HA -0.098 4.382 4.480 0.000 0.000 0.262 57 M C 2.096 178.396 176.300 0.000 0.000 1.065 57 M CA 1.572 56.871 55.300 -0.003 0.000 1.114 57 M CB -0.233 32.361 32.600 -0.011 0.000 1.361 57 M HN 0.080 nan 8.290 nan 0.000 0.408 58 V N 0.731 120.643 119.914 -0.002 0.000 2.427 58 V HA -0.268 3.852 4.120 0.000 0.000 0.248 58 V C 2.392 178.486 176.094 -0.001 0.000 1.051 58 V CA 1.472 63.771 62.300 -0.002 0.000 1.048 58 V CB -0.651 31.170 31.823 -0.004 0.000 0.666 58 V HN 0.558 nan 8.190 nan 0.000 0.456 59 L N 0.362 121.585 121.223 0.001 0.000 1.994 59 L HA -0.121 4.219 4.340 0.000 0.000 0.208 59 L C 2.420 179.292 176.870 0.004 0.000 1.071 59 L CA 2.262 57.103 54.840 0.002 0.000 0.745 59 L CB -0.948 41.114 42.059 0.004 0.000 0.892 59 L HN 0.447 nan 8.230 nan 0.000 0.431 60 G N -1.331 107.474 108.800 0.008 0.000 2.408 60 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 60 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 60 G C 1.405 176.312 174.900 0.011 0.000 1.150 60 G CA 0.381 45.489 45.100 0.013 0.000 0.776 60 G HN 0.467 nan 8.290 nan 0.000 0.542 61 Q N 0.036 119.841 119.800 0.008 0.000 2.123 61 Q HA 0.081 4.421 4.340 0.000 0.000 0.199 61 Q C 3.024 179.018 176.000 -0.009 0.000 0.966 61 Q CA 0.991 56.796 55.803 0.004 0.000 0.845 61 Q CB -0.206 28.534 28.738 0.003 0.000 0.907 61 Q HN 0.468 nan 8.270 nan 0.000 0.439 62 A N 0.392 123.205 122.820 -0.010 0.000 1.908 62 A HA -0.162 4.158 4.320 0.000 0.000 0.218 62 A C 2.314 179.881 177.584 -0.029 0.000 1.181 62 A CA 1.423 53.449 52.037 -0.019 0.000 0.627 62 A CB -0.793 18.200 19.000 -0.012 0.000 0.818 62 A HN 0.219 nan 8.150 nan 0.000 0.445 63 V N -0.241 119.662 119.914 -0.018 0.000 2.332 63 V HA -0.256 3.864 4.120 0.000 0.000 0.248 63 V C 2.942 179.013 176.094 -0.040 0.000 1.055 63 V CA 1.969 64.256 62.300 -0.021 0.000 1.038 63 V CB -1.075 30.746 31.823 -0.004 0.000 0.651 63 V HN 0.617 nan 8.190 nan 0.000 0.450 64 A N -0.433 122.369 122.820 -0.030 0.000 2.168 64 A HA -0.146 4.174 4.320 0.000 0.000 0.215 64 A C 2.100 179.647 177.584 -0.063 0.000 1.152 64 A CA 1.461 53.477 52.037 -0.035 0.000 0.716 64 A CB -0.357 18.637 19.000 -0.010 0.000 0.794 64 A HN 0.568 nan 8.150 nan 0.000 0.465 65 E N 0.610 120.765 120.200 -0.074 0.000 2.285 65 E HA -0.102 4.248 4.350 0.000 0.000 0.194 65 E C 2.049 178.543 176.600 -0.178 0.000 0.997 65 E CA 1.198 57.542 56.400 -0.094 0.000 0.845 65 E CB -0.282 29.377 29.700 -0.068 0.000 0.782 65 E HN 0.644 nan 8.360 nan 0.000 0.491 66 S N -0.640 114.913 115.700 -0.246 0.000 2.370 66 S HA -0.241 4.229 4.470 0.000 0.000 0.226 66 S C 2.179 176.221 174.600 -0.929 0.000 1.033 66 S CA 1.886 59.781 58.200 -0.509 0.000 1.011 66 S CB -1.349 61.586 63.200 -0.440 0.000 0.852 66 S HN 0.437 nan 8.310 nan 0.000 0.457 67 T N -1.454 112.742 114.554 -0.597 0.000 2.995 67 T HA 0.193 4.543 4.350 0.000 0.000 0.269 67 T C 1.955 176.549 174.700 -0.177 0.000 1.091 67 T CA 0.972 62.842 62.100 -0.385 0.000 1.128 67 T CB -1.045 67.785 68.868 -0.063 0.000 0.891 67 T HN 0.498 nan 8.240 nan 0.000 0.492 68 G N 1.886 110.588 108.800 -0.164 0.000 2.402 68 G HA2 -0.040 3.920 3.960 0.000 0.000 0.216 68 G HA3 -0.040 3.920 3.960 0.000 0.000 0.216 68 G C 1.443 176.302 174.900 -0.069 0.000 1.162 68 G CA 0.574 45.627 45.100 -0.080 0.000 0.777 68 G HN 0.453 nan 8.290 nan 0.000 0.539 69 I N 0.241 120.728 120.570 -0.139 0.000 2.315 69 I HA -0.058 4.112 4.170 0.000 0.000 0.248 69 I C 2.476 178.627 176.117 0.055 0.000 1.117 69 I CA 0.496 61.758 61.300 -0.065 0.000 1.404 69 I CB -1.212 36.731 38.000 -0.094 0.000 1.071 69 I HN 0.134 nan 8.210 nan 0.000 0.419 70 Y N 1.277 121.584 120.300 0.012 0.000 2.145 70 Y HA -0.143 4.407 4.550 -0.000 0.000 0.286 70 Y C 3.012 178.921 175.900 0.014 0.000 1.145 70 Y CA 0.825 58.932 58.100 0.012 0.000 1.148 70 Y CB -1.451 37.015 38.460 0.010 0.000 0.981 70 Y HN 0.093 nan 8.280 nan 0.000 0.507 71 S N 0.031 115.834 115.700 0.172 0.000 2.368 71 S HA -0.157 4.313 4.470 0.000 0.000 0.225 71 S C 2.111 176.758 174.600 0.078 0.000 1.030 71 S CA 1.191 59.452 58.200 0.103 0.000 0.999 71 S CB -0.694 62.548 63.200 0.069 0.000 0.844 71 S HN 0.348 nan 8.310 nan 0.000 0.459 72 L N 1.698 122.961 121.223 0.067 0.000 2.083 72 L HA -0.029 4.311 4.340 0.000 0.000 0.209 72 L C 2.115 179.028 176.870 0.071 0.000 1.083 72 L CA 1.567 56.442 54.840 0.059 0.000 0.752 72 L CB -0.652 41.433 42.059 0.044 0.000 0.899 72 L HN 0.124 nan 8.230 nan 0.000 0.433 73 V N -0.374 119.591 119.914 0.085 0.000 2.358 73 V HA -0.253 3.867 4.120 0.000 0.000 0.246 73 V C 2.502 178.634 176.094 0.064 0.000 1.047 73 V CA 1.443 63.791 62.300 0.079 0.000 1.035 73 V CB -0.507 31.372 31.823 0.093 0.000 0.658 73 V HN 0.360 nan 8.190 nan 0.000 0.452 74 I N 0.619 121.228 120.570 0.065 0.000 2.226 74 I HA -0.191 3.979 4.170 0.000 0.000 0.245 74 I C 2.673 178.816 176.117 0.044 0.000 1.100 74 I CA 1.933 63.260 61.300 0.046 0.000 1.374 74 I CB -1.557 36.475 38.000 0.052 0.000 1.057 74 I HN 0.308 nan 8.210 nan 0.000 0.413 75 A N 0.646 123.496 122.820 0.051 0.000 1.930 75 A HA -0.129 4.191 4.320 0.000 0.000 0.217 75 A C 2.358 179.969 177.584 0.044 0.000 1.175 75 A CA 1.167 53.229 52.037 0.042 0.000 0.627 75 A CB -0.730 18.295 19.000 0.042 0.000 0.815 75 A HN 0.408 nan 8.150 nan 0.000 0.443 76 L N -0.804 120.467 121.223 0.080 0.000 2.217 76 L HA -0.051 4.289 4.340 0.000 0.000 0.211 76 L C 2.304 179.252 176.870 0.131 0.000 1.107 76 L CA 0.561 55.491 54.840 0.149 0.000 0.783 76 L CB -0.344 41.818 42.059 0.170 0.000 0.919 76 L HN 0.368 nan 8.230 nan 0.000 0.442 77 I N -0.334 120.274 120.570 0.064 0.000 2.233 77 I HA -0.285 3.885 4.170 0.000 0.000 0.243 77 I C 2.320 178.433 176.117 -0.005 0.000 1.093 77 I CA 1.255 62.570 61.300 0.026 0.000 1.380 77 I CB -0.089 37.903 38.000 -0.013 0.000 1.067 77 I HN 0.184 nan 8.210 nan 0.000 0.413 78 L N 0.072 121.291 121.223 -0.007 0.000 2.131 78 L HA -0.205 4.135 4.340 0.000 0.000 0.210 78 L C 2.339 179.184 176.870 -0.041 0.000 1.092 78 L CA 1.168 56.004 54.840 -0.006 0.000 0.759 78 L CB -0.329 41.750 42.059 0.035 0.000 0.903 78 L HN 0.292 nan 8.230 nan 0.000 0.435 79 L N -2.418 118.744 121.223 -0.101 0.000 2.202 79 L HA -0.100 4.240 4.340 0.000 0.000 0.205 79 L C 1.621 178.266 176.870 -0.375 0.000 1.083 79 L CA 1.188 55.849 54.840 -0.299 0.000 0.790 79 L CB -0.143 41.611 42.059 -0.509 0.000 0.942 79 L HN 0.251 nan 8.230 nan 0.000 0.452 80 Y N -1.460 118.841 120.300 0.002 0.000 2.448 80 Y HA 0.390 4.940 4.550 0.000 0.000 0.257 80 Y C 1.068 176.962 175.900 -0.010 0.000 1.089 80 Y CA -0.029 58.070 58.100 -0.001 0.000 1.245 80 Y CB 0.858 39.317 38.460 -0.001 0.000 1.282 80 Y HN -0.013 nan 8.280 nan 0.000 0.529 81 A N 0.480 123.363 122.820 0.104 0.000 3.045 81 A HA 0.149 4.469 4.320 0.000 0.000 0.244 81 A C -0.635 176.936 177.584 -0.022 0.000 0.917 81 A CA -0.507 51.555 52.037 0.041 0.000 1.075 81 A CB -0.372 18.649 19.000 0.034 0.000 1.202 81 A HN 0.200 nan 8.150 nan 0.000 0.486 82 N N 1.711 120.397 118.700 -0.024 0.000 2.411 82 N HA 0.064 4.804 4.740 0.000 0.000 0.265 82 N C -1.755 173.680 175.510 -0.126 0.000 1.266 82 N CA -0.397 52.611 53.050 -0.070 0.000 0.889 82 N CB 1.251 39.737 38.487 -0.000 0.000 1.069 82 N HN 0.151 nan 8.380 nan 0.000 0.476 83 P HA 0.111 nan 4.420 nan 0.000 0.251 83 P C 0.568 177.702 177.300 -0.276 0.000 1.223 83 P CA 0.547 63.454 63.100 -0.322 0.000 0.796 83 P CB 0.108 31.536 31.700 -0.455 0.000 1.068 84 F N 0.086 120.041 119.950 0.008 0.000 2.317 84 F HA -0.073 4.454 4.527 0.000 0.000 0.293 84 F C 2.379 178.185 175.800 0.010 0.000 1.085 84 F CA 0.418 58.423 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 -0.283 nan 8.300 nan 0.000 0.517 85 V N -1.272 118.748 119.914 0.175 0.000 2.469 85 V HA -0.155 3.965 4.120 0.000 0.000 0.251 85 V C 2.137 178.277 176.094 0.076 0.000 1.064 85 V CA 2.130 64.495 62.300 0.109 0.000 1.066 85 V CB -1.767 30.100 31.823 0.074 0.000 0.667 85 V HN 0.332 nan 8.190 nan 0.000 0.461 86 G N -0.045 108.790 108.800 0.058 0.000 2.511 86 G HA2 0.039 3.999 3.960 0.000 0.000 0.217 86 G HA3 0.039 3.999 3.960 0.000 0.000 0.217 86 G C 1.458 176.386 174.900 0.046 0.000 1.133 86 G CA 0.606 45.729 45.100 0.039 0.000 0.792 86 G HN 0.544 nan 8.290 nan 0.000 0.539 87 L N 0.228 121.494 121.223 0.071 0.000 2.492 87 L HA 0.268 4.608 4.340 0.000 0.000 0.223 87 L C 0.704 177.612 176.870 0.064 0.000 1.132 87 L CA -0.155 54.728 54.840 0.073 0.000 0.850 87 L CB -0.175 41.951 42.059 0.112 0.000 0.966 87 L HN 0.082 nan 8.230 nan 0.000 0.454 88 L N 1.071 122.333 121.223 0.066 0.000 2.361 88 L HA 0.378 4.718 4.340 0.000 0.000 0.278 88 L C 0.885 177.777 176.870 0.036 0.000 1.113 88 L CA 0.192 55.062 54.840 0.050 0.000 0.849 88 L CB -0.009 42.084 42.059 0.056 0.000 1.155 88 L HN 0.262 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 45.111 45.100 0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925