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_P 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 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.210 0.000 1.302 2 D N 2.911 123.332 120.400 0.035 0.000 2.348 2 D HA 0.360 5.000 4.640 -0.000 0.000 0.249 2 D C 0.714 177.069 176.300 0.092 0.000 1.110 2 D CA -0.694 53.346 54.000 0.066 0.000 0.967 2 D CB 0.928 41.778 40.800 0.084 0.000 1.139 2 D HN 0.699 nan 8.370 nan 0.000 0.466 3 M N 0.934 120.575 119.600 0.069 0.000 2.229 3 M HA 0.028 4.508 4.480 -0.000 0.000 0.264 3 M C 1.341 177.693 176.300 0.085 0.000 1.063 3 M CA 1.140 56.480 55.300 0.066 0.000 1.114 3 M CB -0.698 31.929 32.600 0.045 0.000 1.387 3 M HN 0.605 nan 8.290 nan 0.000 0.420 4 L N -0.619 120.657 121.223 0.088 0.000 2.093 4 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 4 L C 2.124 179.055 176.870 0.101 0.000 1.085 4 L CA 1.834 56.716 54.840 0.069 0.000 0.755 4 L CB -1.119 40.963 42.059 0.039 0.000 0.904 4 L HN 0.429 nan 8.230 nan 0.000 0.435 5 F N -0.313 119.637 119.950 -0.000 0.000 2.134 5 F HA -0.207 4.320 4.527 0.000 0.000 0.299 5 F C 2.326 178.123 175.800 -0.005 0.000 1.097 5 F CA 1.193 59.191 58.000 -0.004 0.000 1.264 5 F CB -0.057 38.940 39.000 -0.005 0.000 1.001 5 F HN 0.196 nan 8.300 nan 0.000 0.479 6 A N 0.235 123.222 122.820 0.278 0.000 1.877 6 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 6 A C 2.125 179.780 177.584 0.118 0.000 1.186 6 A CA 1.835 53.963 52.037 0.152 0.000 0.620 6 A CB -0.646 18.399 19.000 0.075 0.000 0.822 6 A HN 0.385 nan 8.150 nan 0.000 0.443 7 K N -0.993 119.466 120.400 0.097 0.000 2.097 7 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 7 K C 2.117 178.751 176.600 0.057 0.000 1.049 7 K CA 1.657 57.986 56.287 0.070 0.000 0.933 7 K CB -0.367 32.165 32.500 0.054 0.000 0.717 7 K HN 0.467 nan 8.250 nan 0.000 0.442 8 T N 0.913 115.498 114.554 0.052 0.000 2.708 8 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 8 T C 1.954 176.667 174.700 0.022 0.000 1.037 8 T CA 1.662 63.764 62.100 0.003 0.000 1.146 8 T CB -0.145 68.669 68.868 -0.090 0.000 0.865 8 T HN 0.233 nan 8.240 nan 0.000 0.435 9 V N -0.145 119.818 119.914 0.081 0.000 2.788 9 V HA 0.061 4.181 4.120 -0.000 0.000 0.251 9 V C 2.262 178.370 176.094 0.023 0.000 1.068 9 V CA 0.912 63.253 62.300 0.069 0.000 1.090 9 V CB -0.701 31.202 31.823 0.134 0.000 0.710 9 V HN 0.289 nan 8.190 nan 0.000 0.467 10 V N 0.289 120.216 119.914 0.022 0.000 2.453 10 V HA -0.118 4.002 4.120 -0.000 0.000 0.247 10 V C 2.549 178.661 176.094 0.031 0.000 1.048 10 V CA 2.408 64.699 62.300 -0.014 0.000 1.049 10 V CB -0.260 31.572 31.823 0.014 0.000 0.672 10 V HN 0.537 nan 8.190 nan 0.000 0.457 11 L N -0.398 120.853 121.223 0.046 0.000 2.109 11 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 11 L C 2.671 179.554 176.870 0.021 0.000 1.086 11 L CA 1.282 56.149 54.840 0.045 0.000 0.760 11 L CB -0.720 41.356 42.059 0.028 0.000 0.910 11 L HN 0.345 nan 8.230 nan 0.000 0.437 12 A N 0.230 123.055 122.820 0.008 0.000 1.902 12 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 12 A C 2.515 180.099 177.584 0.000 0.000 1.181 12 A CA 1.672 53.708 52.037 -0.002 0.000 0.623 12 A CB -0.638 18.357 19.000 -0.007 0.000 0.818 12 A HN 0.380 nan 8.150 nan 0.000 0.443 13 A N -0.778 122.040 122.820 -0.004 0.000 1.972 13 A HA -0.030 4.289 4.320 -0.000 0.000 0.219 13 A C 2.394 179.985 177.584 0.012 0.000 1.169 13 A CA 1.938 53.966 52.037 -0.014 0.000 0.635 13 A CB -0.672 18.293 19.000 -0.058 0.000 0.810 13 A HN 0.433 nan 8.150 nan 0.000 0.446 14 S N -0.355 115.370 115.700 0.042 0.000 2.387 14 S HA 0.053 4.523 4.470 -0.000 0.000 0.226 14 S C 2.289 176.915 174.600 0.043 0.000 1.026 14 S CA 0.949 59.201 58.200 0.087 0.000 0.972 14 S CB -0.331 62.948 63.200 0.132 0.000 0.814 14 S HN 0.773 nan 8.310 nan 0.000 0.477 15 A N 1.158 123.988 122.820 0.016 0.000 1.877 15 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 15 A C 2.310 179.897 177.584 0.005 0.000 1.186 15 A CA 1.474 53.510 52.037 -0.002 0.000 0.620 15 A CB -0.925 18.068 19.000 -0.012 0.000 0.822 15 A HN 0.335 nan 8.150 nan 0.000 0.443 16 V N -0.045 119.873 119.914 0.007 0.000 2.343 16 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 16 V C 2.808 178.911 176.094 0.016 0.000 1.051 16 V CA 1.996 64.301 62.300 0.008 0.000 1.036 16 V CB -1.410 30.416 31.823 0.004 0.000 0.654 16 V HN 0.622 nan 8.190 nan 0.000 0.451 17 G N -0.575 108.241 108.800 0.027 0.000 2.422 17 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 17 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 17 G C 1.752 176.676 174.900 0.040 0.000 1.146 17 G CA 1.030 46.154 45.100 0.040 0.000 0.769 17 G HN 0.605 nan 8.290 nan 0.000 0.547 18 A N 0.876 123.717 122.820 0.035 0.000 1.898 18 A HA 0.202 4.521 4.320 -0.000 0.000 0.216 18 A C 2.713 180.311 177.584 0.023 0.000 1.181 18 A CA 2.000 54.055 52.037 0.029 0.000 0.620 18 A CB -1.055 17.953 19.000 0.014 0.000 0.819 18 A HN 0.499 nan 8.150 nan 0.000 0.442 19 G N -1.065 107.744 108.800 0.016 0.000 2.418 19 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 19 G HA3 -0.159 3.801 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 1.662 46.770 45.100 0.014 0.000 0.771 19 G HN 0.427 nan 8.290 nan 0.000 0.545 20 T N 1.576 116.142 114.554 0.019 0.000 2.821 20 T HA 0.047 4.397 4.350 -0.000 0.000 0.267 20 T C 2.800 177.515 174.700 0.025 0.000 1.046 20 T CA 1.371 63.483 62.100 0.020 0.000 1.139 20 T CB -0.315 68.565 68.868 0.020 0.000 0.871 20 T HN 0.369 nan 8.240 nan 0.000 0.454 21 A N 1.751 124.590 122.820 0.032 0.000 1.972 21 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 21 A C 2.156 179.761 177.584 0.036 0.000 1.169 21 A CA 1.192 53.253 52.037 0.039 0.000 0.635 21 A CB -0.512 18.517 19.000 0.047 0.000 0.810 21 A HN 0.314 nan 8.150 nan 0.000 0.446 22 M N -0.278 119.339 119.600 0.030 0.000 2.549 22 M HA 0.064 4.544 4.480 -0.000 0.000 0.260 22 M C 1.731 178.043 176.300 0.020 0.000 1.076 22 M CA 0.580 55.895 55.300 0.025 0.000 1.090 22 M CB -1.195 31.418 32.600 0.022 0.000 1.418 22 M HN 0.430 nan 8.290 nan 0.000 0.486 23 I N 0.284 120.865 120.570 0.019 0.000 2.530 23 I HA -0.248 3.922 4.170 -0.000 0.000 0.257 23 I C 2.370 178.496 176.117 0.015 0.000 1.179 23 I CA 0.866 62.176 61.300 0.016 0.000 1.440 23 I CB -0.594 37.415 38.000 0.015 0.000 1.087 23 I HN 0.212 nan 8.210 nan 0.000 0.440 24 A N 1.055 123.887 122.820 0.019 0.000 2.070 24 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 24 A C 2.419 180.006 177.584 0.006 0.000 1.159 24 A CA 1.561 53.608 52.037 0.017 0.000 0.656 24 A CB -1.175 17.841 19.000 0.027 0.000 0.800 24 A HN 0.470 nan 8.150 nan 0.000 0.453 25 G N 0.208 109.011 108.800 0.005 0.000 2.479 25 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.220 25 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.220 25 G C 1.397 176.297 174.900 -0.000 0.000 1.115 25 G CA 1.006 46.105 45.100 -0.000 0.000 0.757 25 G HN 0.535 nan 8.290 nan 0.000 0.560 26 I N 1.226 121.798 120.570 0.003 0.000 2.151 26 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 26 I C 3.063 179.181 176.117 0.001 0.000 1.080 26 I CA 1.160 62.462 61.300 0.003 0.000 1.339 26 I CB -0.568 37.434 38.000 0.004 0.000 1.039 26 I HN 0.256 nan 8.210 nan 0.000 0.409 27 G N 1.619 110.417 108.800 -0.002 0.000 2.511 27 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 27 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 27 G C -0.559 174.337 174.900 -0.007 0.000 1.218 27 G CA 0.849 45.945 45.100 -0.006 0.000 0.788 27 G HN 0.299 nan 8.290 nan 0.000 0.560 28 P HA -0.052 nan 4.420 nan 0.000 0.217 28 P C 2.062 179.362 177.300 0.001 0.000 1.148 28 P CA 1.696 64.788 63.100 -0.014 0.000 0.828 28 P CB -0.436 31.247 31.700 -0.029 0.000 0.783 29 G N -0.374 108.427 108.800 0.002 0.000 2.421 29 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 29 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 29 G C 1.609 176.522 174.900 0.021 0.000 1.171 29 G CA 0.768 45.874 45.100 0.010 0.000 0.775 29 G HN 0.158 nan 8.290 nan 0.000 0.543 30 V N 1.436 121.362 119.914 0.020 0.000 2.270 30 V HA -0.030 4.090 4.120 -0.000 0.000 0.245 30 V C 3.149 179.276 176.094 0.055 0.000 1.043 30 V CA 2.092 64.411 62.300 0.031 0.000 1.014 30 V CB -1.122 30.709 31.823 0.014 0.000 0.645 30 V HN 0.430 nan 8.190 nan 0.000 0.447 31 G N -1.178 107.645 108.800 0.038 0.000 2.418 31 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 31 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 31 G C 1.514 176.475 174.900 0.102 0.000 1.158 31 G CA 0.731 45.864 45.100 0.055 0.000 0.771 31 G HN 0.553 nan 8.290 nan 0.000 0.545 32 Q N -0.029 119.808 119.800 0.062 0.000 2.172 32 Q HA 0.046 4.386 4.340 -0.000 0.000 0.200 32 Q C 2.802 178.835 176.000 0.054 0.000 0.964 32 Q CA 0.776 56.610 55.803 0.051 0.000 0.855 32 Q CB -0.207 28.544 28.738 0.022 0.000 0.918 32 Q HN 0.452 nan 8.270 nan 0.000 0.444 33 G N 0.192 109.029 108.800 0.061 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 1.175 176.113 174.900 0.062 0.000 1.158 33 G CA 0.712 45.842 45.100 0.050 0.000 0.771 33 G HN 0.385 nan 8.290 nan 0.000 0.545 34 Y N 1.985 122.282 120.300 -0.005 0.000 2.145 34 Y HA -0.006 4.544 4.550 -0.000 0.000 0.286 34 Y C 2.913 178.810 175.900 -0.004 0.000 1.145 34 Y CA 1.603 59.700 58.100 -0.004 0.000 1.148 34 Y CB -0.384 38.073 38.460 -0.004 0.000 0.981 34 Y HN 0.240 nan 8.280 nan 0.000 0.507 35 A N 0.568 123.431 122.820 0.072 0.000 1.940 35 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 35 A C 2.392 179.919 177.584 -0.095 0.000 1.176 35 A CA 1.890 53.916 52.037 -0.018 0.000 0.631 35 A CB -1.483 17.554 19.000 0.062 0.000 0.814 35 A HN 0.642 nan 8.150 nan 0.000 0.446 36 A N -0.538 122.244 122.820 -0.063 0.000 1.930 36 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 36 A C 2.384 179.908 177.584 -0.100 0.000 1.175 36 A CA 1.805 53.806 52.037 -0.061 0.000 0.627 36 A CB -1.280 17.701 19.000 -0.032 0.000 0.815 36 A HN 0.704 nan 8.150 nan 0.000 0.443 37 G N -0.244 108.466 108.800 -0.150 0.000 2.422 37 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 37 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 37 G C 1.581 176.358 174.900 -0.206 0.000 1.146 37 G CA 0.973 45.971 45.100 -0.170 0.000 0.769 37 G HN 0.400 nan 8.290 nan 0.000 0.547 38 K N 0.959 121.177 120.400 -0.303 0.000 2.155 38 K HA 0.147 4.467 4.320 -0.000 0.000 0.203 38 K C 2.793 179.313 176.600 -0.132 0.000 1.052 38 K CA 1.013 57.152 56.287 -0.247 0.000 0.948 38 K CB -0.623 31.693 32.500 -0.307 0.000 0.728 38 K HN 0.266 nan 8.250 nan 0.000 0.448 39 A N 1.120 123.875 122.820 -0.109 0.000 1.930 39 A HA -0.094 4.226 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 1.320 53.317 52.037 -0.065 0.000 0.627 39 A CB -0.577 18.393 19.000 -0.050 0.000 0.815 39 A HN 0.043 nan 8.150 nan 0.000 0.443 40 V N 0.014 119.890 119.914 -0.064 0.000 2.307 40 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 40 V C 2.521 178.587 176.094 -0.047 0.000 1.045 40 V CA 2.284 64.554 62.300 -0.050 0.000 1.024 40 V CB -0.630 31.163 31.823 -0.050 0.000 0.651 40 V HN 0.788 nan 8.190 nan 0.000 0.449 41 E N -0.264 119.900 120.200 -0.060 0.000 2.153 41 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 41 E C 2.260 178.836 176.600 -0.040 0.000 0.988 41 E CA 1.502 57.872 56.400 -0.051 0.000 0.811 41 E CB -0.018 29.643 29.700 -0.064 0.000 0.746 41 E HN 0.566 nan 8.360 nan 0.000 0.466 42 S N -0.240 115.435 115.700 -0.042 0.000 2.406 42 S HA -0.087 4.383 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 0.864 59.045 58.200 -0.031 0.000 0.958 42 S CB 0.276 63.457 63.200 -0.032 0.000 0.811 42 S HN 0.420 nan 8.310 nan 0.000 0.489 43 V N 0.220 120.119 119.914 -0.025 0.000 2.809 43 V HA 0.133 4.253 4.120 -0.000 0.000 0.256 43 V C 2.147 178.231 176.094 -0.017 0.000 1.080 43 V CA 1.225 63.514 62.300 -0.019 0.000 1.102 43 V CB -1.257 30.555 31.823 -0.019 0.000 0.705 43 V HN 0.367 nan 8.190 nan 0.000 0.475 44 A N 0.858 123.666 122.820 -0.019 0.000 1.872 44 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 44 A C 2.430 180.006 177.584 -0.013 0.000 1.187 44 A CA 1.594 53.621 52.037 -0.016 0.000 0.614 44 A CB -0.467 18.522 19.000 -0.018 0.000 0.826 44 A HN 0.516 nan 8.150 nan 0.000 0.442 45 R N -0.602 119.889 120.500 -0.014 0.000 2.275 45 R HA 0.056 4.396 4.340 -0.000 0.000 0.199 45 R C -0.234 176.060 176.300 -0.010 0.000 0.989 45 R CA 0.674 56.767 56.100 -0.012 0.000 1.016 45 R CB 0.165 30.457 30.300 -0.012 0.000 0.918 45 R HN 0.622 nan 8.270 nan 0.000 0.473 46 Q N -0.604 119.189 119.800 -0.011 0.000 3.557 46 Q HA 0.197 4.536 4.340 -0.000 0.000 0.264 46 Q C -2.498 173.496 176.000 -0.009 0.000 0.850 46 Q CA -1.505 54.292 55.803 -0.009 0.000 0.833 46 Q CB 1.641 30.374 28.738 -0.009 0.000 1.505 46 Q HN -0.044 nan 8.270 nan 0.000 0.402 47 P HA -0.210 nan 4.420 nan 0.000 0.219 47 P C 0.577 177.872 177.300 -0.007 0.000 1.146 47 P CA 1.459 64.554 63.100 -0.008 0.000 0.808 47 P CB 0.379 32.075 31.700 -0.007 0.000 0.779 48 E N -0.078 120.118 120.200 -0.006 0.000 2.208 48 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 48 E C 1.689 178.286 176.600 -0.005 0.000 0.988 48 E CA 1.095 57.492 56.400 -0.005 0.000 0.828 48 E CB -0.986 28.711 29.700 -0.004 0.000 0.763 48 E HN 0.175 nan 8.360 nan 0.000 0.478 49 A N 0.966 123.783 122.820 -0.006 0.000 2.462 49 A HA 0.129 4.449 4.320 -0.000 0.000 0.261 49 A C 1.644 179.224 177.584 -0.007 0.000 1.323 49 A CA -0.104 51.929 52.037 -0.006 0.000 0.913 49 A CB -0.364 18.633 19.000 -0.006 0.000 1.028 49 A HN 0.098 nan 8.150 nan 0.000 0.511 50 K N 0.217 120.612 120.400 -0.008 0.000 2.063 50 K HA -0.153 4.167 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 1.712 57.994 56.287 -0.009 0.000 0.928 50 K CB -0.425 32.070 32.500 -0.008 0.000 0.713 50 K HN 0.417 nan 8.250 nan 0.000 0.442 51 G N 0.995 109.792 108.800 -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 1.076 175.974 174.900 -0.005 0.000 1.183 51 G CA 1.209 46.307 45.100 -0.005 0.000 0.776 51 G HN 0.337 nan 8.290 nan 0.000 0.552 52 D N 0.354 120.752 120.400 -0.004 0.000 2.144 52 D HA -0.035 4.605 4.640 -0.000 0.000 0.199 52 D C 2.541 178.838 176.300 -0.005 0.000 0.984 52 D CA 0.336 54.334 54.000 -0.003 0.000 0.834 52 D CB -0.119 40.679 40.800 -0.003 0.000 0.955 52 D HN 0.370 nan 8.370 nan 0.000 0.465 53 I N 0.417 120.983 120.570 -0.007 0.000 2.179 53 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 53 I C 2.316 178.426 176.117 -0.011 0.000 1.088 53 I CA 0.831 62.125 61.300 -0.010 0.000 1.357 53 I CB -0.022 37.970 38.000 -0.015 0.000 1.051 53 I HN -0.038 nan 8.210 nan 0.000 0.409 54 I N 0.107 120.672 120.570 -0.010 0.000 2.406 54 I HA -0.220 3.950 4.170 -0.000 0.000 0.249 54 I C 2.724 178.837 176.117 -0.006 0.000 1.122 54 I CA 1.331 62.626 61.300 -0.009 0.000 1.431 54 I CB -0.236 37.759 38.000 -0.009 0.000 1.087 54 I HN 0.299 nan 8.210 nan 0.000 0.424 55 S N -0.243 115.454 115.700 -0.004 0.000 2.387 55 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 55 S C 1.951 176.550 174.600 -0.001 0.000 1.026 55 S CA 1.606 59.805 58.200 -0.002 0.000 0.972 55 S CB -0.680 62.519 63.200 -0.002 0.000 0.814 55 S HN 0.320 nan 8.310 nan 0.000 0.477 56 T N 2.207 116.761 114.554 -0.001 0.000 2.857 56 T HA 0.085 4.434 4.350 -0.000 0.000 0.266 56 T C 1.717 176.419 174.700 0.003 0.000 1.048 56 T CA 1.383 63.484 62.100 0.002 0.000 1.139 56 T CB -0.375 68.495 68.868 0.002 0.000 0.874 56 T HN 0.458 nan 8.240 nan 0.000 0.455 57 M N 0.925 120.524 119.600 -0.001 0.000 2.117 57 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 57 M C 2.112 178.412 176.300 0.001 0.000 1.065 57 M CA 1.584 56.883 55.300 -0.002 0.000 1.114 57 M CB -0.254 32.340 32.600 -0.011 0.000 1.361 57 M HN 0.080 nan 8.290 nan 0.000 0.408 58 V N 0.807 120.720 119.914 -0.001 0.000 2.358 58 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 58 V C 2.416 178.509 176.094 -0.000 0.000 1.047 58 V CA 1.531 63.830 62.300 -0.002 0.000 1.035 58 V CB -0.679 31.142 31.823 -0.003 0.000 0.658 58 V HN 0.561 nan 8.190 nan 0.000 0.452 59 L N 0.341 121.565 121.223 0.002 0.000 1.994 59 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 59 L C 2.432 179.304 176.870 0.004 0.000 1.071 59 L CA 2.268 57.109 54.840 0.003 0.000 0.745 59 L CB -0.969 41.092 42.059 0.005 0.000 0.892 59 L HN 0.448 nan 8.230 nan 0.000 0.431 60 G N -1.322 107.483 108.800 0.009 0.000 2.422 60 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 60 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 60 G C 1.408 176.314 174.900 0.011 0.000 1.146 60 G CA 0.401 45.509 45.100 0.014 0.000 0.769 60 G HN 0.470 nan 8.290 nan 0.000 0.547 61 Q N 0.010 119.815 119.800 0.008 0.000 2.123 61 Q HA 0.080 4.420 4.340 -0.000 0.000 0.199 61 Q C 3.026 179.021 176.000 -0.009 0.000 0.966 61 Q CA 0.972 56.778 55.803 0.004 0.000 0.845 61 Q CB -0.200 28.541 28.738 0.003 0.000 0.907 61 Q HN 0.472 nan 8.270 nan 0.000 0.439 62 A N 0.380 123.194 122.820 -0.010 0.000 1.908 62 A HA -0.158 4.161 4.320 -0.000 0.000 0.218 62 A C 2.312 179.879 177.584 -0.028 0.000 1.181 62 A CA 1.402 53.428 52.037 -0.018 0.000 0.627 62 A CB -0.773 18.220 19.000 -0.011 0.000 0.818 62 A HN 0.215 nan 8.150 nan 0.000 0.445 63 V N -0.196 119.707 119.914 -0.018 0.000 2.332 63 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 63 V C 2.962 179.032 176.094 -0.039 0.000 1.055 63 V CA 1.967 64.255 62.300 -0.021 0.000 1.038 63 V CB -1.117 30.704 31.823 -0.004 0.000 0.651 63 V HN 0.614 nan 8.190 nan 0.000 0.450 64 A N -0.381 122.422 122.820 -0.029 0.000 2.172 64 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 64 A C 2.107 179.653 177.584 -0.063 0.000 1.154 64 A CA 1.558 53.574 52.037 -0.035 0.000 0.701 64 A CB -0.384 18.610 19.000 -0.010 0.000 0.789 64 A HN 0.579 nan 8.150 nan 0.000 0.465 65 E N 0.599 120.755 120.200 -0.073 0.000 2.285 65 E HA -0.101 4.248 4.350 -0.000 0.000 0.194 65 E C 2.046 178.540 176.600 -0.178 0.000 0.997 65 E CA 1.198 57.542 56.400 -0.094 0.000 0.845 65 E CB -0.280 29.379 29.700 -0.068 0.000 0.782 65 E HN 0.651 nan 8.360 nan 0.000 0.491 66 S N -0.650 114.903 115.700 -0.246 0.000 2.370 66 S HA -0.238 4.232 4.470 -0.000 0.000 0.226 66 S C 2.184 176.222 174.600 -0.937 0.000 1.033 66 S CA 1.843 59.738 58.200 -0.508 0.000 1.011 66 S CB -1.353 61.587 63.200 -0.432 0.000 0.852 66 S HN 0.435 nan 8.310 nan 0.000 0.457 67 T N -1.424 112.764 114.554 -0.611 0.000 2.995 67 T HA 0.190 4.540 4.350 -0.000 0.000 0.269 67 T C 1.939 176.522 174.700 -0.194 0.000 1.091 67 T CA 0.975 62.830 62.100 -0.408 0.000 1.128 67 T CB -1.022 67.799 68.868 -0.079 0.000 0.891 67 T HN 0.496 nan 8.240 nan 0.000 0.492 68 G N 1.896 110.591 108.800 -0.176 0.000 2.402 68 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.216 68 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.216 68 G C 1.443 176.297 174.900 -0.075 0.000 1.162 68 G CA 0.585 45.633 45.100 -0.087 0.000 0.777 68 G HN 0.453 nan 8.290 nan 0.000 0.539 69 I N 0.291 120.774 120.570 -0.145 0.000 2.315 69 I HA -0.061 4.109 4.170 -0.000 0.000 0.248 69 I C 2.505 178.654 176.117 0.053 0.000 1.117 69 I CA 0.505 61.764 61.300 -0.067 0.000 1.404 69 I CB -1.248 36.696 38.000 -0.093 0.000 1.071 69 I HN 0.138 nan 8.210 nan 0.000 0.419 70 Y N 1.257 121.564 120.300 0.012 0.000 2.145 70 Y HA -0.149 4.401 4.550 -0.000 0.000 0.286 70 Y C 3.014 178.923 175.900 0.014 0.000 1.145 70 Y CA 0.837 58.944 58.100 0.012 0.000 1.148 70 Y CB -1.501 36.965 38.460 0.010 0.000 0.981 70 Y HN 0.092 nan 8.280 nan 0.000 0.507 71 S N 0.017 115.819 115.700 0.168 0.000 2.368 71 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 71 S C 2.110 176.756 174.600 0.077 0.000 1.030 71 S CA 1.193 59.454 58.200 0.102 0.000 0.999 71 S CB -0.692 62.548 63.200 0.067 0.000 0.844 71 S HN 0.343 nan 8.310 nan 0.000 0.459 72 L N 1.714 122.977 121.223 0.066 0.000 2.046 72 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 72 L C 2.129 179.042 176.870 0.071 0.000 1.077 72 L CA 1.603 56.478 54.840 0.058 0.000 0.747 72 L CB -0.715 41.370 42.059 0.044 0.000 0.896 72 L HN 0.130 nan 8.230 nan 0.000 0.432 73 V N -0.385 119.580 119.914 0.086 0.000 2.427 73 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 73 V C 2.507 178.640 176.094 0.065 0.000 1.051 73 V CA 1.401 63.749 62.300 0.080 0.000 1.048 73 V CB -0.504 31.376 31.823 0.095 0.000 0.666 73 V HN 0.360 nan 8.190 nan 0.000 0.456 74 I N 0.610 121.219 120.570 0.066 0.000 2.226 74 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 74 I C 2.666 178.809 176.117 0.043 0.000 1.100 74 I CA 1.918 63.245 61.300 0.046 0.000 1.374 74 I CB -1.557 36.475 38.000 0.053 0.000 1.057 74 I HN 0.306 nan 8.210 nan 0.000 0.413 75 A N 0.626 123.477 122.820 0.050 0.000 1.930 75 A HA -0.126 4.193 4.320 -0.000 0.000 0.217 75 A C 2.358 179.967 177.584 0.042 0.000 1.175 75 A CA 1.161 53.222 52.037 0.041 0.000 0.627 75 A CB -0.723 18.301 19.000 0.041 0.000 0.815 75 A HN 0.407 nan 8.150 nan 0.000 0.443 76 L N -0.800 120.470 121.223 0.078 0.000 2.217 76 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 76 L C 2.316 179.262 176.870 0.126 0.000 1.107 76 L CA 0.572 55.500 54.840 0.147 0.000 0.783 76 L CB -0.352 41.810 42.059 0.172 0.000 0.919 76 L HN 0.364 nan 8.230 nan 0.000 0.442 77 I N -0.297 120.311 120.570 0.062 0.000 2.202 77 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 77 I C 2.331 178.443 176.117 -0.007 0.000 1.091 77 I CA 1.288 62.602 61.300 0.024 0.000 1.368 77 I CB -0.108 37.884 38.000 -0.014 0.000 1.058 77 I HN 0.184 nan 8.210 nan 0.000 0.410 78 L N 0.077 121.294 121.223 -0.010 0.000 2.131 78 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 78 L C 2.358 179.203 176.870 -0.043 0.000 1.092 78 L CA 1.185 56.019 54.840 -0.009 0.000 0.759 78 L CB -0.355 41.724 42.059 0.033 0.000 0.903 78 L HN 0.295 nan 8.230 nan 0.000 0.435 79 L N -2.358 118.803 121.223 -0.103 0.000 2.162 79 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 79 L C 1.648 178.293 176.870 -0.376 0.000 1.086 79 L CA 1.244 55.904 54.840 -0.301 0.000 0.778 79 L CB -0.168 41.585 42.059 -0.511 0.000 0.928 79 L HN 0.251 nan 8.230 nan 0.000 0.446 80 Y N -1.481 118.820 120.300 0.002 0.000 2.432 80 Y HA 0.392 4.942 4.550 -0.000 0.000 0.252 80 Y C 1.046 176.940 175.900 -0.010 0.000 1.097 80 Y CA -0.032 58.067 58.100 -0.001 0.000 1.250 80 Y CB 0.844 39.303 38.460 -0.001 0.000 1.245 80 Y HN -0.005 nan 8.280 nan 0.000 0.522 81 A N 0.464 123.346 122.820 0.104 0.000 3.045 81 A HA 0.146 4.466 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 -0.512 51.550 52.037 0.041 0.000 1.075 81 A CB -0.369 18.651 19.000 0.034 0.000 1.202 81 A HN 0.195 nan 8.150 nan 0.000 0.486 82 N N 1.745 120.430 118.700 -0.024 0.000 2.411 82 N HA 0.060 4.800 4.740 -0.000 0.000 0.265 82 N C -1.755 173.680 175.510 -0.125 0.000 1.266 82 N CA -0.384 52.623 53.050 -0.071 0.000 0.889 82 N CB 1.235 39.721 38.487 -0.001 0.000 1.069 82 N HN 0.156 nan 8.380 nan 0.000 0.476 83 P HA 0.110 nan 4.420 nan 0.000 0.255 83 P C 0.538 177.670 177.300 -0.279 0.000 1.248 83 P CA 0.545 63.452 63.100 -0.321 0.000 0.807 83 P CB 0.097 31.524 31.700 -0.454 0.000 1.150 84 F N 0.012 119.967 119.950 0.008 0.000 2.317 84 F HA -0.066 4.460 4.527 -0.000 0.000 0.293 84 F C 2.374 178.180 175.800 0.010 0.000 1.085 84 F CA 0.382 58.387 58.000 0.008 0.000 1.390 84 F CB -0.840 38.164 39.000 0.008 0.000 1.077 84 F HN -0.283 nan 8.300 nan 0.000 0.517 85 V N -1.304 118.715 119.914 0.175 0.000 2.469 85 V HA -0.143 3.977 4.120 -0.000 0.000 0.251 85 V C 2.145 178.285 176.094 0.076 0.000 1.064 85 V CA 2.124 64.490 62.300 0.109 0.000 1.066 85 V CB -1.759 30.109 31.823 0.075 0.000 0.667 85 V HN 0.328 nan 8.190 nan 0.000 0.461 86 G N 0.001 108.836 108.800 0.058 0.000 2.511 86 G HA2 0.028 3.988 3.960 -0.000 0.000 0.217 86 G HA3 0.028 3.988 3.960 -0.000 0.000 0.217 86 G C 1.462 176.390 174.900 0.047 0.000 1.133 86 G CA 0.629 45.752 45.100 0.039 0.000 0.792 86 G HN 0.545 nan 8.290 nan 0.000 0.539 87 L N 0.194 121.460 121.223 0.072 0.000 2.492 87 L HA 0.266 4.606 4.340 -0.000 0.000 0.223 87 L C 0.729 177.637 176.870 0.064 0.000 1.132 87 L CA -0.161 54.723 54.840 0.073 0.000 0.850 87 L CB -0.183 41.943 42.059 0.112 0.000 0.966 87 L HN 0.083 nan 8.230 nan 0.000 0.454 88 L N 0.974 122.236 121.223 0.066 0.000 2.361 88 L HA 0.336 4.675 4.340 -0.000 0.000 0.278 88 L C 1.042 177.934 176.870 0.036 0.000 1.113 88 L CA 0.161 55.031 54.840 0.050 0.000 0.849 88 L CB 0.027 42.120 42.059 0.056 0.000 1.155 88 L HN 0.266 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 -0.000 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