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_B 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 -0.127 0.000 0.988 1 M CB 0.000 32.473 32.600 -0.212 0.000 1.302 2 D N 3.007 123.426 120.400 0.032 0.000 2.348 2 D HA 0.340 4.981 4.640 0.000 0.000 0.249 2 D C 0.746 177.100 176.300 0.090 0.000 1.110 2 D CA -0.682 53.356 54.000 0.064 0.000 0.967 2 D CB 0.909 41.759 40.800 0.082 0.000 1.139 2 D HN 0.700 nan 8.370 nan 0.000 0.466 3 M N 0.959 120.600 119.600 0.068 0.000 2.229 3 M HA 0.023 4.503 4.480 0.000 0.000 0.264 3 M C 1.340 177.692 176.300 0.085 0.000 1.063 3 M CA 1.136 56.475 55.300 0.066 0.000 1.114 3 M CB -0.683 31.945 32.600 0.045 0.000 1.387 3 M HN 0.608 nan 8.290 nan 0.000 0.420 4 L N -0.628 120.648 121.223 0.088 0.000 2.056 4 L HA -0.075 4.265 4.340 0.000 0.000 0.207 4 L C 2.129 179.060 176.870 0.102 0.000 1.078 4 L CA 1.843 56.725 54.840 0.070 0.000 0.749 4 L CB -1.111 40.971 42.059 0.040 0.000 0.901 4 L HN 0.427 nan 8.230 nan 0.000 0.433 5 F N -0.296 119.654 119.950 -0.000 0.000 2.134 5 F HA -0.223 4.304 4.527 0.000 0.000 0.299 5 F C 2.330 178.127 175.800 -0.005 0.000 1.097 5 F CA 1.238 59.236 58.000 -0.004 0.000 1.264 5 F CB -0.070 38.927 39.000 -0.005 0.000 1.001 5 F HN 0.198 nan 8.300 nan 0.000 0.479 6 A N 0.173 123.160 122.820 0.279 0.000 1.877 6 A HA -0.219 4.102 4.320 0.000 0.000 0.216 6 A C 2.123 179.777 177.584 0.117 0.000 1.186 6 A CA 1.822 53.950 52.037 0.152 0.000 0.620 6 A CB -0.630 18.415 19.000 0.075 0.000 0.822 6 A HN 0.387 nan 8.150 nan 0.000 0.443 7 K N -0.976 119.482 120.400 0.097 0.000 2.097 7 K HA -0.089 4.231 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 1.648 57.977 56.287 0.069 0.000 0.933 7 K CB -0.359 32.173 32.500 0.053 0.000 0.717 7 K HN 0.464 nan 8.250 nan 0.000 0.442 8 T N 0.915 115.499 114.554 0.049 0.000 2.708 8 T HA -0.124 4.226 4.350 0.000 0.000 0.266 8 T C 1.953 176.665 174.700 0.019 0.000 1.037 8 T CA 1.649 63.748 62.100 -0.000 0.000 1.146 8 T CB -0.141 68.670 68.868 -0.094 0.000 0.865 8 T HN 0.231 nan 8.240 nan 0.000 0.435 9 V N -0.198 119.762 119.914 0.077 0.000 2.788 9 V HA 0.075 4.195 4.120 0.000 0.000 0.251 9 V C 2.248 178.354 176.094 0.021 0.000 1.068 9 V CA 0.865 63.204 62.300 0.065 0.000 1.090 9 V CB -0.665 31.236 31.823 0.131 0.000 0.710 9 V HN 0.285 nan 8.190 nan 0.000 0.467 10 V N 0.274 120.201 119.914 0.022 0.000 2.379 10 V HA -0.111 4.009 4.120 0.000 0.000 0.245 10 V C 2.548 178.661 176.094 0.031 0.000 1.044 10 V CA 2.397 64.689 62.300 -0.013 0.000 1.036 10 V CB -0.232 31.600 31.823 0.015 0.000 0.664 10 V HN 0.534 nan 8.190 nan 0.000 0.453 11 L N -0.353 120.898 121.223 0.046 0.000 2.072 11 L HA -0.065 4.275 4.340 0.000 0.000 0.205 11 L C 2.703 179.585 176.870 0.020 0.000 1.079 11 L CA 1.358 56.225 54.840 0.044 0.000 0.752 11 L CB -0.772 41.303 42.059 0.027 0.000 0.906 11 L HN 0.349 nan 8.230 nan 0.000 0.436 12 A N 0.267 123.090 122.820 0.006 0.000 1.908 12 A HA -0.195 4.125 4.320 0.000 0.000 0.218 12 A C 2.512 180.096 177.584 -0.001 0.000 1.181 12 A CA 1.805 53.840 52.037 -0.003 0.000 0.627 12 A CB -0.689 18.305 19.000 -0.009 0.000 0.818 12 A HN 0.397 nan 8.150 nan 0.000 0.445 13 A N -0.832 121.985 122.820 -0.005 0.000 1.972 13 A HA -0.028 4.292 4.320 0.000 0.000 0.219 13 A C 2.393 179.984 177.584 0.011 0.000 1.169 13 A CA 1.932 53.960 52.037 -0.014 0.000 0.635 13 A CB -0.680 18.285 19.000 -0.057 0.000 0.810 13 A HN 0.440 nan 8.150 nan 0.000 0.446 14 S N -0.329 115.396 115.700 0.041 0.000 2.387 14 S HA 0.048 4.518 4.470 0.000 0.000 0.226 14 S C 2.273 176.898 174.600 0.042 0.000 1.026 14 S CA 0.953 59.205 58.200 0.087 0.000 0.972 14 S CB -0.321 62.959 63.200 0.133 0.000 0.814 14 S HN 0.773 nan 8.310 nan 0.000 0.477 15 A N 1.124 123.954 122.820 0.016 0.000 1.873 15 A HA -0.031 4.289 4.320 0.000 0.000 0.215 15 A C 2.308 179.894 177.584 0.005 0.000 1.186 15 A CA 1.399 53.435 52.037 -0.002 0.000 0.616 15 A CB -0.890 18.103 19.000 -0.013 0.000 0.823 15 A HN 0.334 nan 8.150 nan 0.000 0.442 16 V N -0.044 119.874 119.914 0.007 0.000 2.343 16 V HA -0.180 3.940 4.120 0.000 0.000 0.247 16 V C 2.805 178.909 176.094 0.016 0.000 1.051 16 V CA 1.993 64.298 62.300 0.008 0.000 1.036 16 V CB -1.384 30.441 31.823 0.004 0.000 0.654 16 V HN 0.619 nan 8.190 nan 0.000 0.451 17 G N -0.610 108.206 108.800 0.027 0.000 2.422 17 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 17 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 17 G C 1.743 176.667 174.900 0.040 0.000 1.146 17 G CA 1.023 46.146 45.100 0.039 0.000 0.769 17 G HN 0.604 nan 8.290 nan 0.000 0.547 18 A N 0.863 123.704 122.820 0.035 0.000 1.898 18 A HA 0.219 4.539 4.320 0.000 0.000 0.216 18 A C 2.709 180.307 177.584 0.023 0.000 1.181 18 A CA 1.949 54.003 52.037 0.029 0.000 0.620 18 A CB -1.026 17.983 19.000 0.014 0.000 0.819 18 A HN 0.489 nan 8.150 nan 0.000 0.442 19 G N -1.065 107.745 108.800 0.016 0.000 2.422 19 G HA2 -0.150 3.811 3.960 0.000 0.000 0.218 19 G HA3 -0.150 3.811 3.960 0.000 0.000 0.218 19 G C 1.544 176.454 174.900 0.017 0.000 1.146 19 G CA 1.658 46.767 45.100 0.014 0.000 0.769 19 G HN 0.428 nan 8.290 nan 0.000 0.547 20 T N 1.525 116.091 114.554 0.020 0.000 2.821 20 T HA 0.071 4.421 4.350 0.000 0.000 0.267 20 T C 2.803 177.519 174.700 0.026 0.000 1.046 20 T CA 1.312 63.425 62.100 0.020 0.000 1.139 20 T CB -0.294 68.586 68.868 0.020 0.000 0.871 20 T HN 0.363 nan 8.240 nan 0.000 0.454 21 A N 1.731 124.571 122.820 0.032 0.000 1.972 21 A HA -0.038 4.283 4.320 0.000 0.000 0.219 21 A C 2.147 179.752 177.584 0.036 0.000 1.169 21 A CA 1.165 53.225 52.037 0.039 0.000 0.635 21 A CB -0.513 18.515 19.000 0.047 0.000 0.810 21 A HN 0.306 nan 8.150 nan 0.000 0.446 22 M N -0.274 119.344 119.600 0.030 0.000 2.549 22 M HA 0.062 4.542 4.480 0.000 0.000 0.260 22 M C 1.733 178.045 176.300 0.020 0.000 1.076 22 M CA 0.580 55.896 55.300 0.026 0.000 1.090 22 M CB -1.188 31.425 32.600 0.023 0.000 1.418 22 M HN 0.434 nan 8.290 nan 0.000 0.486 23 I N 0.204 120.785 120.570 0.020 0.000 2.530 23 I HA -0.243 3.928 4.170 0.000 0.000 0.257 23 I C 2.374 178.500 176.117 0.016 0.000 1.179 23 I CA 0.849 62.159 61.300 0.016 0.000 1.440 23 I CB -0.596 37.413 38.000 0.016 0.000 1.087 23 I HN 0.210 nan 8.210 nan 0.000 0.440 24 A N 1.095 123.927 122.820 0.020 0.000 2.076 24 A HA -0.132 4.188 4.320 0.000 0.000 0.220 24 A C 2.408 179.997 177.584 0.008 0.000 1.160 24 A CA 1.635 53.683 52.037 0.018 0.000 0.653 24 A CB -1.210 17.808 19.000 0.030 0.000 0.801 24 A HN 0.475 nan 8.150 nan 0.000 0.455 25 G N 0.062 108.866 108.800 0.007 0.000 2.501 25 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 25 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 25 G C 1.386 176.287 174.900 0.001 0.000 1.114 25 G CA 0.964 46.064 45.100 0.001 0.000 0.757 25 G HN 0.536 nan 8.290 nan 0.000 0.559 26 I N 1.209 121.781 120.570 0.004 0.000 2.208 26 I HA -0.169 4.001 4.170 0.000 0.000 0.245 26 I C 3.050 179.168 176.117 0.002 0.000 1.097 26 I CA 1.093 62.396 61.300 0.004 0.000 1.363 26 I CB -0.486 37.517 38.000 0.005 0.000 1.051 26 I HN 0.254 nan 8.210 nan 0.000 0.413 27 G N 1.633 110.433 108.800 -0.001 0.000 2.511 27 G HA2 -0.193 3.768 3.960 0.000 0.000 0.216 27 G HA3 -0.193 3.768 3.960 0.000 0.000 0.216 27 G C -0.565 174.331 174.900 -0.006 0.000 1.218 27 G CA 0.822 45.920 45.100 -0.004 0.000 0.788 27 G HN 0.294 nan 8.290 nan 0.000 0.560 28 P HA -0.051 nan 4.420 nan 0.000 0.217 28 P C 2.069 179.370 177.300 0.001 0.000 1.148 28 P CA 1.690 64.783 63.100 -0.012 0.000 0.828 28 P CB -0.438 31.246 31.700 -0.027 0.000 0.783 29 G N -0.315 108.486 108.800 0.003 0.000 2.421 29 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 29 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 29 G C 1.615 176.527 174.900 0.021 0.000 1.171 29 G CA 0.821 45.927 45.100 0.010 0.000 0.775 29 G HN 0.155 nan 8.290 nan 0.000 0.543 30 V N 1.489 121.416 119.914 0.021 0.000 2.270 30 V HA -0.047 4.074 4.120 0.000 0.000 0.245 30 V C 3.161 179.288 176.094 0.055 0.000 1.043 30 V CA 2.124 64.443 62.300 0.032 0.000 1.014 30 V CB -1.174 30.658 31.823 0.015 0.000 0.645 30 V HN 0.435 nan 8.190 nan 0.000 0.447 31 G N -1.126 107.697 108.800 0.038 0.000 2.418 31 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 31 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 31 G C 1.513 176.475 174.900 0.102 0.000 1.158 31 G CA 0.811 45.944 45.100 0.055 0.000 0.771 31 G HN 0.563 nan 8.290 nan 0.000 0.545 32 Q N -0.029 119.809 119.800 0.062 0.000 2.172 32 Q HA 0.049 4.389 4.340 0.000 0.000 0.200 32 Q C 2.806 178.839 176.000 0.055 0.000 0.964 32 Q CA 0.784 56.618 55.803 0.052 0.000 0.855 32 Q CB -0.225 28.526 28.738 0.022 0.000 0.918 32 Q HN 0.451 nan 8.270 nan 0.000 0.444 33 G N 0.199 109.036 108.800 0.062 0.000 2.418 33 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 33 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 33 G C 1.176 176.113 174.900 0.061 0.000 1.158 33 G CA 0.712 45.841 45.100 0.050 0.000 0.771 33 G HN 0.387 nan 8.290 nan 0.000 0.545 34 Y N 1.961 122.258 120.300 -0.005 0.000 2.145 34 Y HA 0.013 4.563 4.550 0.000 0.000 0.286 34 Y C 2.902 178.800 175.900 -0.004 0.000 1.145 34 Y CA 1.559 59.657 58.100 -0.004 0.000 1.148 34 Y CB -0.361 38.097 38.460 -0.004 0.000 0.981 34 Y HN 0.238 nan 8.280 nan 0.000 0.507 35 A N 0.567 123.432 122.820 0.075 0.000 1.933 35 A HA -0.130 4.191 4.320 0.000 0.000 0.218 35 A C 2.390 179.918 177.584 -0.092 0.000 1.175 35 A CA 1.831 53.861 52.037 -0.013 0.000 0.628 35 A CB -1.469 17.570 19.000 0.064 0.000 0.814 35 A HN 0.636 nan 8.150 nan 0.000 0.444 36 A N -0.509 122.274 122.820 -0.062 0.000 1.930 36 A HA 0.148 4.468 4.320 0.000 0.000 0.217 36 A C 2.381 179.906 177.584 -0.100 0.000 1.175 36 A CA 1.824 53.824 52.037 -0.061 0.000 0.627 36 A CB -1.280 17.700 19.000 -0.033 0.000 0.815 36 A HN 0.700 nan 8.150 nan 0.000 0.443 37 G N -0.237 108.472 108.800 -0.151 0.000 2.402 37 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 37 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 37 G C 1.575 176.352 174.900 -0.205 0.000 1.162 37 G CA 0.966 45.964 45.100 -0.171 0.000 0.777 37 G HN 0.405 nan 8.290 nan 0.000 0.539 38 K N 0.990 121.211 120.400 -0.299 0.000 2.155 38 K HA 0.137 4.457 4.320 0.000 0.000 0.203 38 K C 2.785 179.308 176.600 -0.129 0.000 1.052 38 K CA 1.027 57.169 56.287 -0.240 0.000 0.948 38 K CB -0.631 31.695 32.500 -0.290 0.000 0.728 38 K HN 0.270 nan 8.250 nan 0.000 0.448 39 A N 1.143 123.900 122.820 -0.107 0.000 1.930 39 A HA -0.093 4.227 4.320 0.000 0.000 0.217 39 A C 2.500 180.051 177.584 -0.055 0.000 1.175 39 A CA 1.312 53.310 52.037 -0.064 0.000 0.627 39 A CB -0.593 18.377 19.000 -0.049 0.000 0.815 39 A HN 0.042 nan 8.150 nan 0.000 0.443 40 V N 0.082 119.958 119.914 -0.063 0.000 2.295 40 V HA -0.269 3.851 4.120 0.000 0.000 0.246 40 V C 2.534 178.600 176.094 -0.046 0.000 1.049 40 V CA 2.321 64.592 62.300 -0.049 0.000 1.024 40 V CB -0.640 31.153 31.823 -0.050 0.000 0.648 40 V HN 0.795 nan 8.190 nan 0.000 0.447 41 E N -0.313 119.851 120.200 -0.059 0.000 2.153 41 E HA -0.186 4.164 4.350 0.000 0.000 0.194 41 E C 2.249 178.825 176.600 -0.039 0.000 0.988 41 E CA 1.448 57.819 56.400 -0.050 0.000 0.811 41 E CB -0.020 29.642 29.700 -0.063 0.000 0.746 41 E HN 0.561 nan 8.360 nan 0.000 0.466 42 S N -0.561 115.114 115.700 -0.041 0.000 2.425 42 S HA -0.026 4.444 4.470 0.000 0.000 0.225 42 S C 1.762 176.348 174.600 -0.023 0.000 1.024 42 S CA 0.356 58.538 58.200 -0.030 0.000 0.951 42 S CB 0.354 63.536 63.200 -0.031 0.000 0.796 42 S HN 0.137 nan 8.310 nan 0.000 0.498 43 V N 1.602 121.502 119.914 -0.024 0.000 2.719 43 V HA -0.001 4.119 4.120 0.000 0.000 0.252 43 V C 2.350 178.434 176.094 -0.017 0.000 1.065 43 V CA 1.339 63.628 62.300 -0.019 0.000 1.086 43 V CB -0.519 31.292 31.823 -0.020 0.000 0.700 43 V HN 0.491 nan 8.190 nan 0.000 0.467 44 A N 0.008 122.816 122.820 -0.019 0.000 1.897 44 A HA -0.159 4.162 4.320 0.000 0.000 0.215 44 A C 2.297 179.873 177.584 -0.013 0.000 1.181 44 A CA 1.506 53.533 52.037 -0.016 0.000 0.620 44 A CB -0.340 18.649 19.000 -0.018 0.000 0.821 44 A HN 0.517 nan 8.150 nan 0.000 0.443 45 R N -0.661 119.831 120.500 -0.014 0.000 2.161 45 R HA 0.053 4.393 4.340 0.000 0.000 0.213 45 R C -0.004 176.290 176.300 -0.010 0.000 1.055 45 R CA 0.887 56.980 56.100 -0.011 0.000 0.996 45 R CB 0.135 30.428 30.300 -0.012 0.000 0.901 45 R HN 0.516 nan 8.270 nan 0.000 0.456 46 Q N -0.087 119.707 119.800 -0.011 0.000 3.075 46 Q HA 0.216 4.556 4.340 0.000 0.000 0.318 46 Q C -2.419 173.576 176.000 -0.009 0.000 0.907 46 Q CA -1.650 54.148 55.803 -0.009 0.000 0.882 46 Q CB 1.552 30.285 28.738 -0.008 0.000 1.386 46 Q HN 0.023 nan 8.270 nan 0.000 0.408 47 P HA -0.212 nan 4.420 nan 0.000 0.220 47 P C 0.587 177.882 177.300 -0.007 0.000 1.144 47 P CA 1.463 64.558 63.100 -0.008 0.000 0.800 47 P CB 0.390 32.086 31.700 -0.007 0.000 0.772 48 E N -0.092 120.104 120.200 -0.006 0.000 2.216 48 E HA 0.006 4.356 4.350 0.000 0.000 0.192 48 E C 1.695 178.292 176.600 -0.005 0.000 0.988 48 E CA 1.023 57.419 56.400 -0.005 0.000 0.834 48 E CB -1.108 28.590 29.700 -0.004 0.000 0.772 48 E HN 0.162 nan 8.360 nan 0.000 0.479 49 A N 1.044 123.860 122.820 -0.006 0.000 2.411 49 A HA 0.119 4.440 4.320 0.000 0.000 0.251 49 A C 1.678 179.258 177.584 -0.007 0.000 1.317 49 A CA -0.019 52.015 52.037 -0.006 0.000 0.904 49 A CB -0.423 18.574 19.000 -0.006 0.000 0.993 49 A HN 0.113 nan 8.150 nan 0.000 0.504 50 K N 0.206 120.601 120.400 -0.007 0.000 2.063 50 K HA -0.155 4.165 4.320 0.000 0.000 0.208 50 K C 1.981 178.577 176.600 -0.007 0.000 1.048 50 K CA 1.687 57.969 56.287 -0.008 0.000 0.928 50 K CB -0.438 32.057 32.500 -0.008 0.000 0.713 50 K HN 0.421 nan 8.250 nan 0.000 0.442 51 G N 1.041 109.838 108.800 -0.006 0.000 2.459 51 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 51 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 51 G C 1.081 175.978 174.900 -0.004 0.000 1.183 51 G CA 1.262 46.359 45.100 -0.005 0.000 0.776 51 G HN 0.340 nan 8.290 nan 0.000 0.552 52 D N 0.340 120.737 120.400 -0.004 0.000 2.144 52 D HA -0.034 4.606 4.640 0.000 0.000 0.199 52 D C 2.547 178.845 176.300 -0.004 0.000 0.984 52 D CA 0.329 54.327 54.000 -0.003 0.000 0.834 52 D CB -0.133 40.665 40.800 -0.002 0.000 0.955 52 D HN 0.370 nan 8.370 nan 0.000 0.465 53 I N 0.439 121.004 120.570 -0.007 0.000 2.179 53 I HA -0.223 3.947 4.170 0.000 0.000 0.242 53 I C 2.320 178.431 176.117 -0.010 0.000 1.088 53 I CA 0.848 62.142 61.300 -0.010 0.000 1.357 53 I CB -0.026 37.965 38.000 -0.014 0.000 1.051 53 I HN -0.034 nan 8.210 nan 0.000 0.409 54 I N 0.087 120.652 120.570 -0.009 0.000 2.406 54 I HA -0.222 3.948 4.170 0.000 0.000 0.249 54 I C 2.723 178.836 176.117 -0.006 0.000 1.122 54 I CA 1.340 62.635 61.300 -0.009 0.000 1.431 54 I CB -0.235 37.760 38.000 -0.009 0.000 1.087 54 I HN 0.298 nan 8.210 nan 0.000 0.424 55 S N -0.290 115.408 115.700 -0.004 0.000 2.402 55 S HA -0.142 4.328 4.470 0.000 0.000 0.229 55 S C 1.934 176.533 174.600 -0.001 0.000 1.021 55 S CA 1.624 59.823 58.200 -0.002 0.000 0.974 55 S CB -0.671 62.528 63.200 -0.002 0.000 0.800 55 S HN 0.324 nan 8.310 nan 0.000 0.484 56 T N 2.045 116.598 114.554 -0.001 0.000 2.857 56 T HA 0.125 4.476 4.350 0.000 0.000 0.266 56 T C 1.699 176.401 174.700 0.003 0.000 1.048 56 T CA 1.288 63.389 62.100 0.002 0.000 1.139 56 T CB -0.345 68.525 68.868 0.003 0.000 0.874 56 T HN 0.448 nan 8.240 nan 0.000 0.455 57 M N 0.910 120.509 119.600 -0.001 0.000 2.117 57 M HA -0.093 4.388 4.480 0.000 0.000 0.262 57 M C 2.104 178.405 176.300 0.001 0.000 1.065 57 M CA 1.546 56.845 55.300 -0.001 0.000 1.114 57 M CB -0.231 32.363 32.600 -0.010 0.000 1.361 57 M HN 0.076 nan 8.290 nan 0.000 0.408 58 V N 0.802 120.716 119.914 -0.001 0.000 2.358 58 V HA -0.280 3.840 4.120 0.000 0.000 0.246 58 V C 2.405 178.499 176.094 -0.000 0.000 1.047 58 V CA 1.571 63.870 62.300 -0.002 0.000 1.035 58 V CB -0.701 31.121 31.823 -0.003 0.000 0.658 58 V HN 0.559 nan 8.190 nan 0.000 0.452 59 L N 0.347 121.571 121.223 0.001 0.000 1.994 59 L HA -0.129 4.211 4.340 0.000 0.000 0.208 59 L C 2.442 179.314 176.870 0.004 0.000 1.071 59 L CA 2.299 57.141 54.840 0.003 0.000 0.745 59 L CB -0.995 41.067 42.059 0.004 0.000 0.892 59 L HN 0.447 nan 8.230 nan 0.000 0.431 60 G N -1.301 107.504 108.800 0.008 0.000 2.422 60 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 60 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 60 G C 1.404 176.311 174.900 0.011 0.000 1.146 60 G CA 0.450 45.558 45.100 0.014 0.000 0.769 60 G HN 0.482 nan 8.290 nan 0.000 0.547 61 Q N 0.032 119.838 119.800 0.008 0.000 2.119 61 Q HA 0.078 4.418 4.340 0.000 0.000 0.201 61 Q C 3.025 179.020 176.000 -0.009 0.000 0.972 61 Q CA 0.981 56.786 55.803 0.004 0.000 0.847 61 Q CB -0.209 28.531 28.738 0.004 0.000 0.903 61 Q HN 0.473 nan 8.270 nan 0.000 0.433 62 A N 0.400 123.214 122.820 -0.010 0.000 1.908 62 A HA -0.157 4.163 4.320 0.000 0.000 0.218 62 A C 2.313 179.880 177.584 -0.029 0.000 1.181 62 A CA 1.387 53.413 52.037 -0.019 0.000 0.627 62 A CB -0.744 18.249 19.000 -0.012 0.000 0.818 62 A HN 0.215 nan 8.150 nan 0.000 0.445 63 V N -0.235 119.669 119.914 -0.018 0.000 2.343 63 V HA -0.243 3.878 4.120 0.000 0.000 0.247 63 V C 2.945 179.016 176.094 -0.039 0.000 1.051 63 V CA 1.919 64.206 62.300 -0.021 0.000 1.036 63 V CB -1.091 30.730 31.823 -0.004 0.000 0.654 63 V HN 0.610 nan 8.190 nan 0.000 0.451 64 A N -0.389 122.413 122.820 -0.029 0.000 2.168 64 A HA -0.162 4.159 4.320 0.000 0.000 0.215 64 A C 2.096 179.643 177.584 -0.062 0.000 1.152 64 A CA 1.535 53.552 52.037 -0.034 0.000 0.716 64 A CB -0.374 18.619 19.000 -0.010 0.000 0.794 64 A HN 0.575 nan 8.150 nan 0.000 0.465 65 E N 0.545 120.701 120.200 -0.074 0.000 2.299 65 E HA -0.095 4.255 4.350 0.000 0.000 0.193 65 E C 2.053 178.546 176.600 -0.179 0.000 0.998 65 E CA 1.170 57.514 56.400 -0.094 0.000 0.851 65 E CB -0.271 29.387 29.700 -0.069 0.000 0.795 65 E HN 0.642 nan 8.360 nan 0.000 0.492 66 S N -0.625 114.927 115.700 -0.247 0.000 2.359 66 S HA -0.240 4.230 4.470 0.000 0.000 0.224 66 S C 2.185 176.224 174.600 -0.935 0.000 1.035 66 S CA 1.859 59.753 58.200 -0.511 0.000 1.018 66 S CB -1.370 61.570 63.200 -0.433 0.000 0.876 66 S HN 0.433 nan 8.310 nan 0.000 0.448 67 T N -1.403 112.791 114.554 -0.600 0.000 2.995 67 T HA 0.192 4.542 4.350 0.000 0.000 0.269 67 T C 1.941 176.533 174.700 -0.180 0.000 1.091 67 T CA 0.967 62.835 62.100 -0.386 0.000 1.128 67 T CB -1.020 67.810 68.868 -0.062 0.000 0.891 67 T HN 0.496 nan 8.240 nan 0.000 0.492 68 G N 1.917 110.617 108.800 -0.167 0.000 2.402 68 G HA2 -0.041 3.920 3.960 0.000 0.000 0.216 68 G HA3 -0.041 3.920 3.960 0.000 0.000 0.216 68 G C 1.446 176.303 174.900 -0.072 0.000 1.162 68 G CA 0.599 45.649 45.100 -0.082 0.000 0.777 68 G HN 0.455 nan 8.290 nan 0.000 0.539 69 I N 0.274 120.759 120.570 -0.142 0.000 2.315 69 I HA -0.066 4.105 4.170 0.000 0.000 0.248 69 I C 2.506 178.654 176.117 0.051 0.000 1.117 69 I CA 0.536 61.795 61.300 -0.069 0.000 1.404 69 I CB -1.256 36.684 38.000 -0.099 0.000 1.071 69 I HN 0.136 nan 8.210 nan 0.000 0.419 70 Y N 1.276 121.583 120.300 0.012 0.000 2.145 70 Y HA -0.152 4.398 4.550 0.000 0.000 0.286 70 Y C 3.018 178.926 175.900 0.014 0.000 1.145 70 Y CA 0.873 58.980 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 0.096 nan 8.280 nan 0.000 0.507 71 S N -0.052 115.748 115.700 0.168 0.000 2.368 71 S HA -0.143 4.327 4.470 0.000 0.000 0.225 71 S C 2.102 176.748 174.600 0.078 0.000 1.030 71 S CA 1.089 59.350 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 0.338 nan 8.310 nan 0.000 0.459 72 L N 1.762 123.025 121.223 0.066 0.000 2.046 72 L HA -0.032 4.308 4.340 0.000 0.000 0.208 72 L C 2.113 179.026 176.870 0.071 0.000 1.077 72 L CA 1.600 56.475 54.840 0.059 0.000 0.747 72 L CB -0.701 41.384 42.059 0.043 0.000 0.896 72 L HN 0.128 nan 8.230 nan 0.000 0.432 73 V N -0.380 119.585 119.914 0.085 0.000 2.427 73 V HA -0.252 3.869 4.120 0.000 0.000 0.248 73 V C 2.500 178.633 176.094 0.065 0.000 1.051 73 V CA 1.407 63.755 62.300 0.080 0.000 1.048 73 V CB -0.510 31.370 31.823 0.095 0.000 0.666 73 V HN 0.363 nan 8.190 nan 0.000 0.456 74 I N 0.579 121.189 120.570 0.066 0.000 2.252 74 I HA -0.170 4.000 4.170 0.000 0.000 0.245 74 I C 2.656 178.800 176.117 0.044 0.000 1.102 74 I CA 1.883 63.211 61.300 0.047 0.000 1.385 74 I CB -1.515 36.517 38.000 0.053 0.000 1.064 74 I HN 0.308 nan 8.210 nan 0.000 0.414 75 A N 0.370 123.221 122.820 0.051 0.000 1.930 75 A HA -0.143 4.178 4.320 0.000 0.000 0.217 75 A C 2.149 179.759 177.584 0.044 0.000 1.175 75 A CA 1.131 53.194 52.037 0.042 0.000 0.627 75 A CB -0.581 18.444 19.000 0.042 0.000 0.815 75 A HN 0.291 nan 8.150 nan 0.000 0.443 76 L N -0.373 120.898 121.223 0.080 0.000 2.217 76 L HA 0.048 4.388 4.340 0.000 0.000 0.211 76 L C 2.220 179.169 176.870 0.132 0.000 1.107 76 L CA 1.057 55.987 54.840 0.150 0.000 0.783 76 L CB -0.816 41.341 42.059 0.163 0.000 0.919 76 L HN 0.383 nan 8.230 nan 0.000 0.442 77 I N -1.285 119.324 120.570 0.065 0.000 2.233 77 I HA -0.300 3.870 4.170 0.000 0.000 0.243 77 I C 2.253 178.366 176.117 -0.006 0.000 1.093 77 I CA 0.967 62.283 61.300 0.026 0.000 1.380 77 I CB -0.127 37.865 38.000 -0.013 0.000 1.067 77 I HN 0.154 nan 8.210 nan 0.000 0.413 78 L N -0.293 120.925 121.223 -0.009 0.000 2.131 78 L HA -0.221 4.120 4.340 0.000 0.000 0.210 78 L C 2.295 179.139 176.870 -0.042 0.000 1.092 78 L CA 0.910 55.745 54.840 -0.008 0.000 0.759 78 L CB -0.289 41.790 42.059 0.033 0.000 0.903 78 L HN 0.265 nan 8.230 nan 0.000 0.435 79 L N -2.221 118.942 121.223 -0.100 0.000 2.202 79 L HA -0.074 4.267 4.340 0.000 0.000 0.205 79 L C 1.533 178.173 176.870 -0.384 0.000 1.083 79 L CA 1.762 56.422 54.840 -0.300 0.000 0.790 79 L CB -0.344 41.425 42.059 -0.484 0.000 0.942 79 L HN 0.148 nan 8.230 nan 0.000 0.452 80 Y N -2.571 117.730 120.300 0.002 0.000 2.448 80 Y HA 0.505 5.055 4.550 0.001 0.000 0.257 80 Y C 0.977 176.871 175.900 -0.010 0.000 1.089 80 Y CA 0.173 58.272 58.100 -0.002 0.000 1.245 80 Y CB 0.581 39.041 38.460 -0.001 0.000 1.282 80 Y HN -0.035 nan 8.280 nan 0.000 0.529 81 A N 0.526 123.410 122.820 0.105 0.000 3.045 81 A HA 0.153 4.473 4.320 0.000 0.000 0.244 81 A C -0.653 176.918 177.584 -0.022 0.000 0.917 81 A CA -0.507 51.555 52.037 0.042 0.000 1.075 81 A CB -0.364 18.656 19.000 0.034 0.000 1.202 81 A HN 0.199 nan 8.150 nan 0.000 0.486 82 N N 1.711 120.397 118.700 -0.024 0.000 2.440 82 N HA 0.074 4.814 4.740 0.000 0.000 0.265 82 N C -1.767 173.667 175.510 -0.127 0.000 1.239 82 N CA -0.456 52.551 53.050 -0.072 0.000 0.909 82 N CB 1.271 39.757 38.487 -0.003 0.000 1.066 82 N HN 0.150 nan 8.380 nan 0.000 0.474 83 P HA 0.112 nan 4.420 nan 0.000 0.251 83 P C 0.569 177.702 177.300 -0.277 0.000 1.223 83 P CA 0.546 63.454 63.100 -0.321 0.000 0.796 83 P CB 0.101 31.529 31.700 -0.453 0.000 1.068 84 F N 0.097 120.052 119.950 0.008 0.000 2.317 84 F HA -0.073 4.454 4.527 0.000 0.000 0.293 84 F C 2.385 178.191 175.800 0.010 0.000 1.085 84 F CA 0.429 58.434 58.000 0.008 0.000 1.390 84 F CB -0.914 38.090 39.000 0.008 0.000 1.077 84 F HN -0.283 nan 8.300 nan 0.000 0.517 85 V N -1.232 118.786 119.914 0.174 0.000 2.469 85 V HA -0.153 3.967 4.120 0.000 0.000 0.251 85 V C 2.170 178.310 176.094 0.075 0.000 1.064 85 V CA 2.108 64.473 62.300 0.108 0.000 1.066 85 V CB -1.789 30.078 31.823 0.074 0.000 0.667 85 V HN 0.335 nan 8.190 nan 0.000 0.461 86 G N 0.059 108.893 108.800 0.057 0.000 2.511 86 G HA2 0.005 3.966 3.960 0.000 0.000 0.217 86 G HA3 0.005 3.966 3.960 0.000 0.000 0.217 86 G C 1.469 176.396 174.900 0.046 0.000 1.133 86 G CA 0.695 45.818 45.100 0.038 0.000 0.792 86 G HN 0.549 nan 8.290 nan 0.000 0.539 87 L N 0.177 121.443 121.223 0.071 0.000 2.492 87 L HA 0.274 4.614 4.340 0.000 0.000 0.223 87 L C 0.667 177.574 176.870 0.063 0.000 1.132 87 L CA -0.174 54.709 54.840 0.072 0.000 0.850 87 L CB -0.144 41.981 42.059 0.111 0.000 0.966 87 L HN 0.080 nan 8.230 nan 0.000 0.454 88 L N 1.161 122.423 121.223 0.065 0.000 2.369 88 L HA 0.409 4.749 4.340 0.000 0.000 0.279 88 L C 0.800 177.691 176.870 0.036 0.000 1.108 88 L CA 0.142 55.013 54.840 0.050 0.000 0.852 88 L CB 0.005 42.098 42.059 0.056 0.000 1.169 88 L HN 0.248 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