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_r 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 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.210 0.000 1.302 2 D N 2.824 123.245 120.400 0.034 0.000 2.388 2 D HA 0.373 5.013 4.640 0.000 0.000 0.254 2 D C 0.688 177.042 176.300 0.091 0.000 1.111 2 D CA -0.704 53.336 54.000 0.066 0.000 0.993 2 D CB 0.945 41.795 40.800 0.084 0.000 1.118 2 D HN 0.698 nan 8.370 nan 0.000 0.502 3 M N 0.884 120.525 119.600 0.069 0.000 2.229 3 M HA 0.037 4.517 4.480 0.000 0.000 0.264 3 M C 1.342 177.694 176.300 0.086 0.000 1.063 3 M CA 1.098 56.438 55.300 0.066 0.000 1.114 3 M CB -0.670 31.957 32.600 0.046 0.000 1.387 3 M HN 0.594 nan 8.290 nan 0.000 0.420 4 L N -0.534 120.742 121.223 0.088 0.000 2.046 4 L HA -0.099 4.241 4.340 0.000 0.000 0.208 4 L C 2.136 179.068 176.870 0.104 0.000 1.077 4 L CA 1.890 56.772 54.840 0.070 0.000 0.747 4 L CB -1.157 40.927 42.059 0.040 0.000 0.896 4 L HN 0.442 nan 8.230 nan 0.000 0.432 5 F N -0.378 119.572 119.950 -0.000 0.000 2.146 5 F HA -0.206 4.321 4.527 0.000 0.000 0.298 5 F C 2.323 178.120 175.800 -0.005 0.000 1.096 5 F CA 1.179 59.177 58.000 -0.003 0.000 1.275 5 F CB -0.060 38.937 39.000 -0.005 0.000 1.008 5 F HN 0.193 nan 8.300 nan 0.000 0.480 6 A N 0.275 123.261 122.820 0.277 0.000 1.877 6 A HA -0.224 4.096 4.320 0.000 0.000 0.216 6 A C 2.123 179.778 177.584 0.118 0.000 1.186 6 A CA 1.854 53.981 52.037 0.151 0.000 0.620 6 A CB -0.651 18.394 19.000 0.075 0.000 0.822 6 A HN 0.389 nan 8.150 nan 0.000 0.443 7 K N -0.966 119.493 120.400 0.098 0.000 2.097 7 K HA -0.094 4.226 4.320 0.000 0.000 0.206 7 K C 2.113 178.747 176.600 0.057 0.000 1.049 7 K CA 1.661 57.991 56.287 0.071 0.000 0.933 7 K CB -0.375 32.157 32.500 0.054 0.000 0.717 7 K HN 0.472 nan 8.250 nan 0.000 0.442 8 T N 0.946 115.531 114.554 0.052 0.000 2.708 8 T HA -0.127 4.223 4.350 0.000 0.000 0.266 8 T C 1.971 176.684 174.700 0.022 0.000 1.037 8 T CA 1.674 63.776 62.100 0.003 0.000 1.146 8 T CB -0.171 68.642 68.868 -0.091 0.000 0.865 8 T HN 0.235 nan 8.240 nan 0.000 0.435 9 V N -0.074 119.889 119.914 0.080 0.000 2.719 9 V HA 0.051 4.171 4.120 0.000 0.000 0.252 9 V C 2.266 178.373 176.094 0.022 0.000 1.065 9 V CA 0.942 63.282 62.300 0.068 0.000 1.086 9 V CB -0.712 31.192 31.823 0.134 0.000 0.700 9 V HN 0.292 nan 8.190 nan 0.000 0.467 10 V N 0.276 120.203 119.914 0.022 0.000 2.379 10 V HA -0.120 4.000 4.120 0.000 0.000 0.245 10 V C 2.556 178.668 176.094 0.029 0.000 1.044 10 V CA 2.413 64.704 62.300 -0.014 0.000 1.036 10 V CB -0.262 31.570 31.823 0.015 0.000 0.664 10 V HN 0.538 nan 8.190 nan 0.000 0.453 11 L N -0.357 120.894 121.223 0.046 0.000 2.109 11 L HA -0.060 4.280 4.340 0.000 0.000 0.207 11 L C 2.687 179.568 176.870 0.020 0.000 1.086 11 L CA 1.321 56.187 54.840 0.044 0.000 0.760 11 L CB -0.749 41.327 42.059 0.028 0.000 0.910 11 L HN 0.348 nan 8.230 nan 0.000 0.437 12 A N 0.241 123.065 122.820 0.007 0.000 1.902 12 A HA -0.171 4.149 4.320 0.000 0.000 0.217 12 A C 2.504 180.087 177.584 -0.001 0.000 1.181 12 A CA 1.737 53.773 52.037 -0.003 0.000 0.623 12 A CB -0.641 18.354 19.000 -0.008 0.000 0.818 12 A HN 0.390 nan 8.150 nan 0.000 0.443 13 A N -0.848 121.969 122.820 -0.006 0.000 1.969 13 A HA -0.003 4.317 4.320 0.000 0.000 0.218 13 A C 2.377 179.966 177.584 0.008 0.000 1.169 13 A CA 1.860 53.886 52.037 -0.017 0.000 0.635 13 A CB -0.625 18.338 19.000 -0.061 0.000 0.810 13 A HN 0.432 nan 8.150 nan 0.000 0.445 14 S N -0.279 115.444 115.700 0.038 0.000 2.387 14 S HA 0.059 4.529 4.470 0.000 0.000 0.226 14 S C 2.280 176.905 174.600 0.042 0.000 1.026 14 S CA 0.925 59.176 58.200 0.085 0.000 0.972 14 S CB -0.311 62.968 63.200 0.130 0.000 0.814 14 S HN 0.767 nan 8.310 nan 0.000 0.477 15 A N 1.145 123.975 122.820 0.015 0.000 1.902 15 A HA -0.035 4.285 4.320 0.000 0.000 0.217 15 A C 2.302 179.889 177.584 0.004 0.000 1.181 15 A CA 1.417 53.452 52.037 -0.002 0.000 0.623 15 A CB -0.869 18.123 19.000 -0.012 0.000 0.818 15 A HN 0.337 nan 8.150 nan 0.000 0.443 16 V N -0.091 119.827 119.914 0.007 0.000 2.358 16 V HA -0.164 3.956 4.120 0.000 0.000 0.246 16 V C 2.805 178.909 176.094 0.016 0.000 1.047 16 V CA 1.937 64.242 62.300 0.007 0.000 1.035 16 V CB -1.378 30.446 31.823 0.003 0.000 0.658 16 V HN 0.615 nan 8.190 nan 0.000 0.452 17 G N -0.507 108.308 108.800 0.026 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 1.750 176.674 174.900 0.040 0.000 1.146 17 G CA 1.033 46.157 45.100 0.039 0.000 0.769 17 G HN 0.600 nan 8.290 nan 0.000 0.547 18 A N 0.862 123.703 122.820 0.035 0.000 1.898 18 A HA 0.208 4.528 4.320 0.000 0.000 0.216 18 A C 2.710 180.308 177.584 0.024 0.000 1.181 18 A CA 1.981 54.036 52.037 0.029 0.000 0.620 18 A CB -1.035 17.974 19.000 0.015 0.000 0.819 18 A HN 0.496 nan 8.150 nan 0.000 0.442 19 G N -1.116 107.693 108.800 0.016 0.000 2.422 19 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 19 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 19 G C 1.547 176.457 174.900 0.018 0.000 1.146 19 G CA 1.645 46.753 45.100 0.014 0.000 0.769 19 G HN 0.427 nan 8.290 nan 0.000 0.547 20 T N 1.529 116.094 114.554 0.019 0.000 2.821 20 T HA 0.061 4.411 4.350 0.000 0.000 0.267 20 T C 2.806 177.521 174.700 0.026 0.000 1.046 20 T CA 1.336 63.449 62.100 0.020 0.000 1.139 20 T CB -0.296 68.584 68.868 0.020 0.000 0.871 20 T HN 0.364 nan 8.240 nan 0.000 0.454 21 A N 1.827 124.666 122.820 0.032 0.000 1.933 21 A HA -0.049 4.271 4.320 0.000 0.000 0.218 21 A C 2.167 179.773 177.584 0.036 0.000 1.175 21 A CA 1.206 53.266 52.037 0.039 0.000 0.628 21 A CB -0.525 18.504 19.000 0.048 0.000 0.814 21 A HN 0.312 nan 8.150 nan 0.000 0.444 22 M N -0.236 119.383 119.600 0.030 0.000 2.549 22 M HA 0.024 4.504 4.480 0.000 0.000 0.260 22 M C 1.757 178.069 176.300 0.020 0.000 1.076 22 M CA 0.641 55.957 55.300 0.026 0.000 1.090 22 M CB -1.250 31.363 32.600 0.023 0.000 1.418 22 M HN 0.434 nan 8.290 nan 0.000 0.486 23 I N 0.258 120.840 120.570 0.020 0.000 2.530 23 I HA -0.250 3.920 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 0.868 62.177 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 0.215 nan 8.210 nan 0.000 0.440 24 A N 1.032 123.864 122.820 0.020 0.000 2.070 24 A HA -0.102 4.218 4.320 0.000 0.000 0.220 24 A C 2.420 180.009 177.584 0.007 0.000 1.159 24 A CA 1.530 53.578 52.037 0.018 0.000 0.656 24 A CB -1.172 17.845 19.000 0.029 0.000 0.800 24 A HN 0.467 nan 8.150 nan 0.000 0.453 25 G N 0.202 109.006 108.800 0.007 0.000 2.501 25 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 25 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 25 G C 1.391 176.291 174.900 0.001 0.000 1.114 25 G CA 1.009 46.109 45.100 0.001 0.000 0.757 25 G HN 0.535 nan 8.290 nan 0.000 0.559 26 I N 1.204 121.776 120.570 0.004 0.000 2.151 26 I HA -0.179 3.991 4.170 0.000 0.000 0.243 26 I C 3.068 179.186 176.117 0.002 0.000 1.080 26 I CA 1.136 62.439 61.300 0.004 0.000 1.339 26 I CB -0.564 37.439 38.000 0.005 0.000 1.039 26 I HN 0.256 nan 8.210 nan 0.000 0.409 27 G N 1.656 110.456 108.800 -0.001 0.000 2.511 27 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 27 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 27 G C -0.567 174.329 174.900 -0.006 0.000 1.218 27 G CA 0.868 45.965 45.100 -0.005 0.000 0.788 27 G HN 0.298 nan 8.290 nan 0.000 0.560 28 P HA -0.046 nan 4.420 nan 0.000 0.218 28 P C 2.066 179.366 177.300 0.001 0.000 1.148 28 P CA 1.677 64.769 63.100 -0.013 0.000 0.822 28 P CB -0.442 31.241 31.700 -0.028 0.000 0.784 29 G N -0.319 108.482 108.800 0.003 0.000 2.421 29 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 29 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 29 G C 1.611 176.523 174.900 0.021 0.000 1.171 29 G CA 0.808 45.914 45.100 0.010 0.000 0.775 29 G HN 0.156 nan 8.290 nan 0.000 0.543 30 V N 1.472 121.399 119.914 0.020 0.000 2.244 30 V HA -0.034 4.086 4.120 0.000 0.000 0.244 30 V C 3.166 179.293 176.094 0.055 0.000 1.042 30 V CA 2.096 64.415 62.300 0.032 0.000 1.006 30 V CB -1.175 30.657 31.823 0.015 0.000 0.641 30 V HN 0.431 nan 8.190 nan 0.000 0.446 31 G N -1.063 107.759 108.800 0.037 0.000 2.421 31 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 31 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 31 G C 1.509 176.470 174.900 0.101 0.000 1.171 31 G CA 0.843 45.975 45.100 0.053 0.000 0.775 31 G HN 0.564 nan 8.290 nan 0.000 0.543 32 Q N -0.023 119.814 119.800 0.061 0.000 2.172 32 Q HA 0.040 4.380 4.340 0.000 0.000 0.200 32 Q C 2.808 178.841 176.000 0.055 0.000 0.964 32 Q CA 0.782 56.616 55.803 0.052 0.000 0.855 32 Q CB -0.226 28.526 28.738 0.022 0.000 0.918 32 Q HN 0.457 nan 8.270 nan 0.000 0.444 33 G N 0.189 109.026 108.800 0.061 0.000 2.418 33 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 33 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 33 G C 1.175 176.111 174.900 0.061 0.000 1.158 33 G CA 0.678 45.808 45.100 0.049 0.000 0.771 33 G HN 0.386 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 0.008 4.558 4.550 -0.000 0.000 0.286 34 Y C 2.914 178.811 175.900 -0.004 0.000 1.145 34 Y CA 1.574 59.672 58.100 -0.004 0.000 1.148 34 Y CB -0.383 38.075 38.460 -0.004 0.000 0.981 34 Y HN 0.239 nan 8.280 nan 0.000 0.507 35 A N 0.626 123.499 122.820 0.088 0.000 1.940 35 A HA -0.168 4.152 4.320 0.000 0.000 0.219 35 A C 2.392 179.924 177.584 -0.087 0.000 1.176 35 A CA 1.984 54.020 52.037 -0.002 0.000 0.631 35 A CB -1.503 17.538 19.000 0.069 0.000 0.814 35 A HN 0.648 nan 8.150 nan 0.000 0.446 36 A N -0.601 122.183 122.820 -0.060 0.000 1.930 36 A HA 0.168 4.488 4.320 0.000 0.000 0.217 36 A C 2.386 179.911 177.584 -0.098 0.000 1.175 36 A CA 1.789 53.790 52.037 -0.060 0.000 0.627 36 A CB -1.272 17.709 19.000 -0.031 0.000 0.815 36 A HN 0.710 nan 8.150 nan 0.000 0.443 37 G N -0.225 108.485 108.800 -0.149 0.000 2.408 37 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 37 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 37 G C 1.574 176.351 174.900 -0.205 0.000 1.150 37 G CA 0.956 45.955 45.100 -0.170 0.000 0.776 37 G HN 0.395 nan 8.290 nan 0.000 0.542 38 K N 0.985 121.205 120.400 -0.301 0.000 2.148 38 K HA 0.130 4.450 4.320 0.000 0.000 0.204 38 K C 2.784 179.307 176.600 -0.129 0.000 1.050 38 K CA 1.036 57.178 56.287 -0.242 0.000 0.942 38 K CB -0.624 31.698 32.500 -0.297 0.000 0.724 38 K HN 0.271 nan 8.250 nan 0.000 0.446 39 A N 1.082 123.838 122.820 -0.105 0.000 1.930 39 A HA -0.089 4.231 4.320 0.000 0.000 0.217 39 A C 2.490 180.041 177.584 -0.055 0.000 1.175 39 A CA 1.284 53.283 52.037 -0.063 0.000 0.627 39 A CB -0.565 18.406 19.000 -0.048 0.000 0.815 39 A HN 0.043 nan 8.150 nan 0.000 0.443 40 V N 0.080 119.956 119.914 -0.063 0.000 2.343 40 V HA -0.260 3.860 4.120 0.000 0.000 0.247 40 V C 2.520 178.586 176.094 -0.047 0.000 1.051 40 V CA 2.287 64.558 62.300 -0.049 0.000 1.036 40 V CB -0.629 31.164 31.823 -0.050 0.000 0.654 40 V HN 0.794 nan 8.190 nan 0.000 0.451 41 E N -0.286 119.878 120.200 -0.060 0.000 2.150 41 E HA -0.178 4.172 4.350 0.000 0.000 0.193 41 E C 2.234 178.810 176.600 -0.039 0.000 0.985 41 E CA 1.415 57.785 56.400 -0.050 0.000 0.814 41 E CB 0.004 29.666 29.700 -0.064 0.000 0.752 41 E HN 0.571 nan 8.360 nan 0.000 0.466 42 S N -0.197 115.478 115.700 -0.041 0.000 2.406 42 S HA -0.081 4.389 4.470 0.000 0.000 0.224 42 S C 2.018 176.605 174.600 -0.023 0.000 1.030 42 S CA 0.842 59.024 58.200 -0.030 0.000 0.958 42 S CB 0.322 63.504 63.200 -0.031 0.000 0.811 42 S HN 0.418 nan 8.310 nan 0.000 0.489 43 V N 0.310 120.209 119.914 -0.024 0.000 2.667 43 V HA 0.131 4.251 4.120 0.000 0.000 0.252 43 V C 2.200 178.284 176.094 -0.016 0.000 1.065 43 V CA 1.228 63.517 62.300 -0.019 0.000 1.083 43 V CB -1.299 30.513 31.823 -0.018 0.000 0.692 43 V HN 0.363 nan 8.190 nan 0.000 0.468 44 A N 0.888 123.697 122.820 -0.019 0.000 1.898 44 A HA -0.077 4.243 4.320 0.000 0.000 0.216 44 A C 2.425 180.001 177.584 -0.013 0.000 1.181 44 A CA 1.760 53.788 52.037 -0.016 0.000 0.620 44 A CB -0.475 18.514 19.000 -0.018 0.000 0.819 44 A HN 0.546 nan 8.150 nan 0.000 0.442 45 R N -0.883 119.608 120.500 -0.014 0.000 2.276 45 R HA 0.099 4.439 4.340 0.000 0.000 0.196 45 R C -0.134 176.160 176.300 -0.010 0.000 0.961 45 R CA 0.501 56.594 56.100 -0.011 0.000 1.024 45 R CB 0.225 30.518 30.300 -0.012 0.000 0.940 45 R HN 0.584 nan 8.270 nan 0.000 0.480 46 Q N -0.445 119.348 119.800 -0.010 0.000 3.316 46 Q HA 0.178 4.518 4.340 0.000 0.000 0.295 46 Q C -2.383 173.611 176.000 -0.009 0.000 0.805 46 Q CA -1.399 54.399 55.803 -0.009 0.000 0.914 46 Q CB 1.717 30.450 28.738 -0.008 0.000 1.514 46 Q HN -0.028 nan 8.270 nan 0.000 0.387 47 P HA -0.240 nan 4.420 nan 0.000 0.218 47 P C 0.627 177.923 177.300 -0.007 0.000 1.146 47 P CA 1.537 64.632 63.100 -0.008 0.000 0.820 47 P CB 0.384 32.080 31.700 -0.007 0.000 0.778 48 E N 0.365 120.562 120.200 -0.006 0.000 2.077 48 E HA -0.110 4.240 4.350 0.000 0.000 0.193 48 E C 1.853 178.450 176.600 -0.005 0.000 0.989 48 E CA 1.447 57.844 56.400 -0.005 0.000 0.800 48 E CB -1.318 28.380 29.700 -0.004 0.000 0.746 48 E HN 0.185 nan 8.360 nan 0.000 0.452 49 A N 0.984 123.800 122.820 -0.006 0.000 2.310 49 A HA 0.037 4.357 4.320 0.000 0.000 0.230 49 A C 1.705 179.285 177.584 -0.007 0.000 1.294 49 A CA 0.242 52.276 52.037 -0.006 0.000 0.898 49 A CB -0.552 18.445 19.000 -0.006 0.000 0.917 49 A HN 0.128 nan 8.150 nan 0.000 0.491 50 K N 0.078 120.474 120.400 -0.007 0.000 2.103 50 K HA -0.148 4.172 4.320 0.000 0.000 0.207 50 K C 1.959 178.554 176.600 -0.007 0.000 1.048 50 K CA 1.611 57.893 56.287 -0.008 0.000 0.930 50 K CB -0.413 32.083 32.500 -0.008 0.000 0.716 50 K HN 0.424 nan 8.250 nan 0.000 0.444 51 G N 0.910 109.707 108.800 -0.006 0.000 2.433 51 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 51 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 51 G C 1.064 175.962 174.900 -0.004 0.000 1.186 51 G CA 1.094 46.191 45.100 -0.005 0.000 0.779 51 G HN 0.320 nan 8.290 nan 0.000 0.543 52 D N 0.423 120.821 120.400 -0.004 0.000 2.144 52 D HA -0.039 4.601 4.640 0.000 0.000 0.199 52 D C 2.542 178.840 176.300 -0.004 0.000 0.984 52 D CA 0.345 54.344 54.000 -0.003 0.000 0.834 52 D CB -0.121 40.678 40.800 -0.002 0.000 0.955 52 D HN 0.363 nan 8.370 nan 0.000 0.465 53 I N 0.465 121.031 120.570 -0.007 0.000 2.179 53 I HA -0.221 3.949 4.170 0.000 0.000 0.242 53 I C 2.328 178.439 176.117 -0.010 0.000 1.088 53 I CA 0.840 62.134 61.300 -0.010 0.000 1.357 53 I CB -0.041 37.951 38.000 -0.014 0.000 1.051 53 I HN -0.034 nan 8.210 nan 0.000 0.409 54 I N 0.136 120.701 120.570 -0.009 0.000 2.406 54 I HA -0.223 3.947 4.170 0.000 0.000 0.249 54 I C 2.723 178.837 176.117 -0.006 0.000 1.122 54 I CA 1.371 62.666 61.300 -0.009 0.000 1.431 54 I CB -0.243 37.752 38.000 -0.008 0.000 1.087 54 I HN 0.304 nan 8.210 nan 0.000 0.424 55 S N -0.294 115.404 115.700 -0.004 0.000 2.387 55 S HA -0.134 4.336 4.470 0.000 0.000 0.226 55 S C 1.939 176.539 174.600 -0.001 0.000 1.026 55 S CA 1.553 59.751 58.200 -0.002 0.000 0.972 55 S CB -0.662 62.537 63.200 -0.001 0.000 0.814 55 S HN 0.319 nan 8.310 nan 0.000 0.477 56 T N 2.148 116.702 114.554 -0.000 0.000 2.857 56 T HA 0.103 4.453 4.350 0.000 0.000 0.266 56 T C 1.705 176.407 174.700 0.004 0.000 1.048 56 T CA 1.336 63.438 62.100 0.003 0.000 1.139 56 T CB -0.357 68.513 68.868 0.003 0.000 0.874 56 T HN 0.450 nan 8.240 nan 0.000 0.455 57 M N 0.916 120.516 119.600 -0.000 0.000 2.086 57 M HA -0.091 4.389 4.480 0.000 0.000 0.261 57 M C 2.110 178.411 176.300 0.002 0.000 1.067 57 M CA 1.571 56.871 55.300 -0.001 0.000 1.116 57 M CB -0.239 32.356 32.600 -0.009 0.000 1.348 57 M HN 0.076 nan 8.290 nan 0.000 0.407 58 V N 0.809 120.722 119.914 -0.001 0.000 2.427 58 V HA -0.272 3.848 4.120 0.000 0.000 0.248 58 V C 2.404 178.498 176.094 -0.000 0.000 1.051 58 V CA 1.489 63.788 62.300 -0.001 0.000 1.048 58 V CB -0.677 31.145 31.823 -0.003 0.000 0.666 58 V HN 0.561 nan 8.190 nan 0.000 0.456 59 L N 0.335 121.559 121.223 0.002 0.000 1.994 59 L HA -0.110 4.230 4.340 0.000 0.000 0.208 59 L C 2.418 179.290 176.870 0.004 0.000 1.071 59 L CA 2.227 57.069 54.840 0.003 0.000 0.745 59 L CB -0.940 41.122 42.059 0.005 0.000 0.892 59 L HN 0.444 nan 8.230 nan 0.000 0.431 60 G N -1.302 107.503 108.800 0.009 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 1.408 176.314 174.900 0.011 0.000 1.150 60 G CA 0.362 45.470 45.100 0.014 0.000 0.776 60 G HN 0.461 nan 8.290 nan 0.000 0.542 61 Q N 0.033 119.838 119.800 0.009 0.000 2.119 61 Q HA 0.070 4.410 4.340 0.000 0.000 0.201 61 Q C 3.031 179.026 176.000 -0.009 0.000 0.972 61 Q CA 0.981 56.787 55.803 0.004 0.000 0.847 61 Q CB -0.210 28.530 28.738 0.004 0.000 0.903 61 Q HN 0.468 nan 8.270 nan 0.000 0.433 62 A N 0.396 123.210 122.820 -0.010 0.000 1.908 62 A HA -0.165 4.155 4.320 0.000 0.000 0.218 62 A C 2.309 179.876 177.584 -0.028 0.000 1.181 62 A CA 1.453 53.478 52.037 -0.019 0.000 0.627 62 A CB -0.781 18.212 19.000 -0.011 0.000 0.818 62 A HN 0.220 nan 8.150 nan 0.000 0.445 63 V N -0.276 119.627 119.914 -0.018 0.000 2.343 63 V HA -0.239 3.881 4.120 0.000 0.000 0.247 63 V C 2.946 179.016 176.094 -0.039 0.000 1.051 63 V CA 1.917 64.204 62.300 -0.021 0.000 1.036 63 V CB -1.069 30.751 31.823 -0.004 0.000 0.654 63 V HN 0.616 nan 8.190 nan 0.000 0.451 64 A N -0.353 122.449 122.820 -0.030 0.000 2.168 64 A HA -0.157 4.163 4.320 0.000 0.000 0.215 64 A C 2.100 179.646 177.584 -0.063 0.000 1.152 64 A CA 1.496 53.512 52.037 -0.035 0.000 0.716 64 A CB -0.364 18.629 19.000 -0.011 0.000 0.794 64 A HN 0.568 nan 8.150 nan 0.000 0.465 65 E N 0.605 120.761 120.200 -0.074 0.000 2.358 65 E HA -0.099 4.251 4.350 0.000 0.000 0.195 65 E C 2.026 178.518 176.600 -0.179 0.000 1.010 65 E CA 1.177 57.521 56.400 -0.094 0.000 0.856 65 E CB -0.276 29.383 29.700 -0.069 0.000 0.795 65 E HN 0.653 nan 8.360 nan 0.000 0.504 66 S N -0.746 114.805 115.700 -0.247 0.000 2.368 66 S HA -0.225 4.245 4.470 0.000 0.000 0.225 66 S C 2.171 176.204 174.600 -0.944 0.000 1.030 66 S CA 1.745 59.640 58.200 -0.509 0.000 0.999 66 S CB -1.272 61.671 63.200 -0.427 0.000 0.844 66 S HN 0.428 nan 8.310 nan 0.000 0.459 67 T N -1.382 112.813 114.554 -0.599 0.000 2.995 67 T HA 0.194 4.544 4.350 0.000 0.000 0.269 67 T C 1.959 176.547 174.700 -0.187 0.000 1.091 67 T CA 0.946 62.809 62.100 -0.394 0.000 1.128 67 T CB -1.033 67.795 68.868 -0.066 0.000 0.891 67 T HN 0.485 nan 8.240 nan 0.000 0.492 68 G N 1.960 110.658 108.800 -0.170 0.000 2.402 68 G HA2 -0.053 3.907 3.960 0.000 0.000 0.216 68 G HA3 -0.053 3.907 3.960 0.000 0.000 0.216 68 G C 1.446 176.303 174.900 -0.073 0.000 1.162 68 G CA 0.629 45.678 45.100 -0.084 0.000 0.777 68 G HN 0.454 nan 8.290 nan 0.000 0.539 69 I N 0.240 120.723 120.570 -0.144 0.000 2.315 69 I HA -0.061 4.109 4.170 0.000 0.000 0.248 69 I C 2.503 178.651 176.117 0.051 0.000 1.117 69 I CA 0.504 61.763 61.300 -0.068 0.000 1.404 69 I CB -1.244 36.697 38.000 -0.099 0.000 1.071 69 I HN 0.137 nan 8.210 nan 0.000 0.419 70 Y N 1.262 121.570 120.300 0.012 0.000 2.145 70 Y HA -0.153 4.397 4.550 -0.000 0.000 0.286 70 Y C 3.016 178.925 175.900 0.015 0.000 1.145 70 Y CA 0.867 58.974 58.100 0.012 0.000 1.148 70 Y CB -1.476 36.990 38.460 0.011 0.000 0.981 70 Y HN 0.093 nan 8.280 nan 0.000 0.507 71 S N -0.030 115.773 115.700 0.170 0.000 2.368 71 S HA -0.148 4.322 4.470 0.000 0.000 0.225 71 S C 2.104 176.751 174.600 0.078 0.000 1.030 71 S CA 1.132 59.394 58.200 0.103 0.000 0.999 71 S CB -0.674 62.568 63.200 0.069 0.000 0.844 71 S HN 0.344 nan 8.310 nan 0.000 0.459 72 L N 1.674 122.938 121.223 0.067 0.000 2.083 72 L HA -0.025 4.315 4.340 0.000 0.000 0.209 72 L C 2.104 179.017 176.870 0.072 0.000 1.083 72 L CA 1.577 56.452 54.840 0.059 0.000 0.752 72 L CB -0.652 41.434 42.059 0.044 0.000 0.899 72 L HN 0.125 nan 8.230 nan 0.000 0.433 73 V N -0.438 119.528 119.914 0.086 0.000 2.358 73 V HA -0.239 3.881 4.120 0.000 0.000 0.246 73 V C 2.491 178.625 176.094 0.066 0.000 1.047 73 V CA 1.354 63.702 62.300 0.080 0.000 1.035 73 V CB -0.482 31.398 31.823 0.095 0.000 0.658 73 V HN 0.351 nan 8.190 nan 0.000 0.452 74 I N 0.681 121.291 120.570 0.067 0.000 2.226 74 I HA -0.190 3.980 4.170 0.000 0.000 0.245 74 I C 2.657 178.801 176.117 0.046 0.000 1.100 74 I CA 1.930 63.259 61.300 0.048 0.000 1.374 74 I CB -1.569 36.463 38.000 0.054 0.000 1.057 74 I HN 0.306 nan 8.210 nan 0.000 0.413 75 A N 0.563 123.415 122.820 0.052 0.000 1.930 75 A HA -0.115 4.205 4.320 0.000 0.000 0.217 75 A C 2.360 179.971 177.584 0.045 0.000 1.175 75 A CA 1.099 53.162 52.037 0.043 0.000 0.627 75 A CB -0.695 18.330 19.000 0.042 0.000 0.815 75 A HN 0.403 nan 8.150 nan 0.000 0.443 76 L N -0.779 120.493 121.223 0.081 0.000 2.217 76 L HA -0.053 4.287 4.340 0.000 0.000 0.211 76 L C 2.306 179.255 176.870 0.132 0.000 1.107 76 L CA 0.576 55.506 54.840 0.150 0.000 0.783 76 L CB -0.351 41.810 42.059 0.170 0.000 0.919 76 L HN 0.366 nan 8.230 nan 0.000 0.442 77 I N -0.304 120.305 120.570 0.066 0.000 2.202 77 I HA -0.290 3.880 4.170 0.000 0.000 0.242 77 I C 2.334 178.450 176.117 -0.002 0.000 1.091 77 I CA 1.270 62.586 61.300 0.028 0.000 1.368 77 I CB -0.112 37.882 38.000 -0.011 0.000 1.058 77 I HN 0.183 nan 8.210 nan 0.000 0.410 78 L N 0.098 121.318 121.223 -0.005 0.000 2.131 78 L HA -0.215 4.125 4.340 0.000 0.000 0.210 78 L C 2.351 179.198 176.870 -0.039 0.000 1.092 78 L CA 1.206 56.044 54.840 -0.003 0.000 0.759 78 L CB -0.348 41.733 42.059 0.037 0.000 0.903 78 L HN 0.297 nan 8.230 nan 0.000 0.435 79 L N -2.429 118.735 121.223 -0.099 0.000 2.202 79 L HA -0.102 4.238 4.340 0.000 0.000 0.205 79 L C 1.611 178.260 176.870 -0.369 0.000 1.083 79 L CA 1.181 55.843 54.840 -0.297 0.000 0.790 79 L CB -0.157 41.594 42.059 -0.514 0.000 0.942 79 L HN 0.244 nan 8.230 nan 0.000 0.452 80 Y N -1.431 118.871 120.300 0.003 0.000 2.471 80 Y HA 0.398 4.948 4.550 0.000 0.000 0.249 80 Y C 1.047 176.942 175.900 -0.009 0.000 1.116 80 Y CA -0.043 58.056 58.100 -0.001 0.000 1.240 80 Y CB 0.859 39.319 38.460 -0.000 0.000 1.251 80 Y HN -0.003 nan 8.280 nan 0.000 0.527 81 A N 0.437 123.321 122.820 0.106 0.000 2.843 81 A HA 0.142 4.462 4.320 0.000 0.000 0.248 81 A C -0.611 176.961 177.584 -0.020 0.000 0.904 81 A CA -0.509 51.553 52.037 0.042 0.000 1.091 81 A CB -0.361 18.659 19.000 0.034 0.000 1.208 81 A HN 0.198 nan 8.150 nan 0.000 0.476 82 N N 1.731 120.418 118.700 -0.022 0.000 2.411 82 N HA 0.056 4.796 4.740 0.000 0.000 0.265 82 N C -1.733 173.701 175.510 -0.126 0.000 1.266 82 N CA -0.364 52.645 53.050 -0.068 0.000 0.889 82 N CB 1.239 39.727 38.487 0.001 0.000 1.069 82 N HN 0.155 nan 8.380 nan 0.000 0.476 83 P HA 0.105 nan 4.420 nan 0.000 0.251 83 P C 0.591 177.716 177.300 -0.291 0.000 1.223 83 P CA 0.558 63.462 63.100 -0.328 0.000 0.796 83 P CB 0.101 31.524 31.700 -0.462 0.000 1.068 84 F N 0.128 120.083 119.950 0.009 0.000 2.317 84 F HA -0.076 4.451 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 0.455 58.460 58.000 0.009 0.000 1.390 84 F CB -0.934 38.071 39.000 0.008 0.000 1.077 84 F HN -0.280 nan 8.300 nan 0.000 0.517 85 V N -1.280 118.737 119.914 0.171 0.000 2.469 85 V HA -0.144 3.976 4.120 0.000 0.000 0.251 85 V C 2.160 178.299 176.094 0.075 0.000 1.064 85 V CA 2.104 64.468 62.300 0.108 0.000 1.066 85 V CB -1.770 30.097 31.823 0.074 0.000 0.667 85 V HN 0.331 nan 8.190 nan 0.000 0.461 86 G N 0.027 108.860 108.800 0.055 0.000 2.511 86 G HA2 0.020 3.980 3.960 0.000 0.000 0.217 86 G HA3 0.020 3.980 3.960 0.000 0.000 0.217 86 G C 1.463 176.390 174.900 0.045 0.000 1.133 86 G CA 0.657 45.779 45.100 0.037 0.000 0.792 86 G HN 0.548 nan 8.290 nan 0.000 0.539 87 L N 0.159 121.423 121.223 0.070 0.000 2.492 87 L HA 0.278 4.618 4.340 0.000 0.000 0.223 87 L C 0.722 177.630 176.870 0.063 0.000 1.132 87 L CA -0.179 54.703 54.840 0.072 0.000 0.850 87 L CB -0.162 41.963 42.059 0.110 0.000 0.966 87 L HN 0.079 nan 8.230 nan 0.000 0.454 88 L N 0.857 122.120 121.223 0.066 0.000 2.360 88 L HA 0.328 4.668 4.340 0.000 0.000 0.276 88 L C 1.131 178.023 176.870 0.036 0.000 1.121 88 L CA 0.101 54.971 54.840 0.051 0.000 0.845 88 L CB 0.137 42.230 42.059 0.057 0.000 1.143 88 L HN 0.253 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