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 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 1 M CB 0.000 32.473 32.600 -0.212 0.000 1.302 2 D N 2.890 123.307 120.400 0.029 0.000 2.387 2 D HA 0.355 4.995 4.640 0.000 0.000 0.251 2 D C 0.714 177.067 176.300 0.089 0.000 1.141 2 D CA -0.686 53.352 54.000 0.063 0.000 0.987 2 D CB 0.906 41.755 40.800 0.081 0.000 1.116 2 D HN 0.696 nan 8.370 nan 0.000 0.491 3 M N 0.863 120.504 119.600 0.068 0.000 2.229 3 M HA 0.034 4.514 4.480 0.000 0.000 0.264 3 M C 1.356 177.707 176.300 0.085 0.000 1.063 3 M CA 1.111 56.451 55.300 0.066 0.000 1.114 3 M CB -0.689 31.938 32.600 0.045 0.000 1.387 3 M HN 0.597 nan 8.290 nan 0.000 0.420 4 L N -0.564 120.712 121.223 0.087 0.000 2.056 4 L HA -0.094 4.246 4.340 0.000 0.000 0.207 4 L C 2.133 179.063 176.870 0.101 0.000 1.078 4 L CA 1.871 56.752 54.840 0.069 0.000 0.749 4 L CB -1.127 40.957 42.059 0.041 0.000 0.901 4 L HN 0.436 nan 8.230 nan 0.000 0.433 5 F N -0.393 119.557 119.950 -0.000 0.000 2.146 5 F HA -0.198 4.329 4.527 0.000 0.000 0.298 5 F C 2.312 178.109 175.800 -0.005 0.000 1.096 5 F CA 1.178 59.176 58.000 -0.004 0.000 1.275 5 F CB -0.055 38.942 39.000 -0.005 0.000 1.008 5 F HN 0.190 nan 8.300 nan 0.000 0.480 6 A N 0.217 123.205 122.820 0.279 0.000 1.877 6 A HA -0.209 4.111 4.320 0.000 0.000 0.216 6 A C 2.127 179.781 177.584 0.117 0.000 1.186 6 A CA 1.770 53.900 52.037 0.156 0.000 0.620 6 A CB -0.625 18.422 19.000 0.078 0.000 0.822 6 A HN 0.378 nan 8.150 nan 0.000 0.443 7 K N -0.929 119.528 120.400 0.096 0.000 2.097 7 K HA -0.094 4.226 4.320 0.000 0.000 0.206 7 K C 2.109 178.741 176.600 0.053 0.000 1.049 7 K CA 1.663 57.991 56.287 0.068 0.000 0.933 7 K CB -0.363 32.169 32.500 0.053 0.000 0.717 7 K HN 0.470 nan 8.250 nan 0.000 0.442 8 T N 0.940 115.521 114.554 0.046 0.000 2.708 8 T HA -0.127 4.223 4.350 0.000 0.000 0.266 8 T C 1.966 176.674 174.700 0.013 0.000 1.037 8 T CA 1.674 63.771 62.100 -0.005 0.000 1.146 8 T CB -0.175 68.632 68.868 -0.101 0.000 0.865 8 T HN 0.233 nan 8.240 nan 0.000 0.435 9 V N -0.042 119.914 119.914 0.071 0.000 2.719 9 V HA 0.046 4.166 4.120 0.000 0.000 0.252 9 V C 2.263 178.368 176.094 0.019 0.000 1.065 9 V CA 0.966 63.303 62.300 0.061 0.000 1.086 9 V CB -0.724 31.176 31.823 0.129 0.000 0.700 9 V HN 0.293 nan 8.190 nan 0.000 0.467 10 V N 0.229 120.155 119.914 0.020 0.000 2.453 10 V HA -0.107 4.013 4.120 0.000 0.000 0.247 10 V C 2.529 178.640 176.094 0.028 0.000 1.048 10 V CA 2.372 64.663 62.300 -0.015 0.000 1.049 10 V CB -0.227 31.604 31.823 0.014 0.000 0.672 10 V HN 0.538 nan 8.190 nan 0.000 0.457 11 L N -0.418 120.832 121.223 0.044 0.000 2.131 11 L HA -0.031 4.309 4.340 0.000 0.000 0.206 11 L C 2.686 179.567 176.870 0.018 0.000 1.087 11 L CA 1.266 56.132 54.840 0.043 0.000 0.767 11 L CB -0.746 41.329 42.059 0.026 0.000 0.917 11 L HN 0.340 nan 8.230 nan 0.000 0.441 12 A N 0.304 123.127 122.820 0.004 0.000 1.902 12 A HA -0.176 4.144 4.320 0.000 0.000 0.217 12 A C 2.508 180.091 177.584 -0.003 0.000 1.181 12 A CA 1.759 53.793 52.037 -0.005 0.000 0.623 12 A CB -0.645 18.349 19.000 -0.011 0.000 0.818 12 A HN 0.387 nan 8.150 nan 0.000 0.443 13 A N -0.824 121.992 122.820 -0.007 0.000 1.969 13 A HA -0.014 4.306 4.320 0.000 0.000 0.218 13 A C 2.385 179.975 177.584 0.010 0.000 1.169 13 A CA 1.876 53.903 52.037 -0.016 0.000 0.635 13 A CB -0.668 18.297 19.000 -0.058 0.000 0.810 13 A HN 0.434 nan 8.150 nan 0.000 0.445 14 S N -0.266 115.458 115.700 0.040 0.000 2.402 14 S HA 0.033 4.503 4.470 0.000 0.000 0.229 14 S C 2.262 176.886 174.600 0.041 0.000 1.021 14 S CA 0.981 59.232 58.200 0.085 0.000 0.974 14 S CB -0.315 62.964 63.200 0.131 0.000 0.800 14 S HN 0.771 nan 8.310 nan 0.000 0.484 15 A N 1.066 123.895 122.820 0.014 0.000 1.898 15 A HA -0.017 4.303 4.320 0.000 0.000 0.216 15 A C 2.301 179.887 177.584 0.003 0.000 1.181 15 A CA 1.325 53.360 52.037 -0.004 0.000 0.620 15 A CB -0.831 18.160 19.000 -0.014 0.000 0.819 15 A HN 0.336 nan 8.150 nan 0.000 0.442 16 V N -0.048 119.870 119.914 0.006 0.000 2.343 16 V HA -0.167 3.953 4.120 0.000 0.000 0.247 16 V C 2.803 178.906 176.094 0.015 0.000 1.051 16 V CA 1.946 64.250 62.300 0.007 0.000 1.036 16 V CB -1.376 30.449 31.823 0.003 0.000 0.654 16 V HN 0.611 nan 8.190 nan 0.000 0.451 17 G N -0.533 108.282 108.800 0.025 0.000 2.422 17 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 17 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 17 G C 1.749 176.672 174.900 0.039 0.000 1.146 17 G CA 1.031 46.154 45.100 0.038 0.000 0.769 17 G HN 0.600 nan 8.290 nan 0.000 0.547 18 A N 0.892 123.732 122.820 0.034 0.000 1.873 18 A HA 0.210 4.530 4.320 0.000 0.000 0.215 18 A C 2.720 180.317 177.584 0.022 0.000 1.186 18 A CA 1.978 54.032 52.037 0.027 0.000 0.616 18 A CB -1.080 17.927 19.000 0.012 0.000 0.823 18 A HN 0.500 nan 8.150 nan 0.000 0.442 19 G N -0.986 107.823 108.800 0.015 0.000 2.440 19 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 19 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 19 G C 1.560 176.470 174.900 0.017 0.000 1.154 19 G CA 1.698 46.806 45.100 0.013 0.000 0.767 19 G HN 0.430 nan 8.290 nan 0.000 0.552 20 T N 1.546 116.111 114.554 0.019 0.000 2.821 20 T HA 0.059 4.409 4.350 0.000 0.000 0.267 20 T C 2.804 177.519 174.700 0.025 0.000 1.046 20 T CA 1.371 63.483 62.100 0.020 0.000 1.139 20 T CB -0.319 68.561 68.868 0.020 0.000 0.871 20 T HN 0.373 nan 8.240 nan 0.000 0.454 21 A N 1.800 124.639 122.820 0.031 0.000 1.972 21 A HA -0.045 4.275 4.320 0.000 0.000 0.219 21 A C 2.161 179.766 177.584 0.036 0.000 1.169 21 A CA 1.192 53.252 52.037 0.039 0.000 0.635 21 A CB -0.526 18.502 19.000 0.047 0.000 0.810 21 A HN 0.310 nan 8.150 nan 0.000 0.446 22 M N -0.268 119.350 119.600 0.030 0.000 2.549 22 M HA 0.039 4.519 4.480 0.000 0.000 0.260 22 M C 1.752 178.064 176.300 0.020 0.000 1.076 22 M CA 0.608 55.923 55.300 0.025 0.000 1.090 22 M CB -1.242 31.372 32.600 0.022 0.000 1.418 22 M HN 0.432 nan 8.290 nan 0.000 0.486 23 I N 0.282 120.864 120.570 0.019 0.000 2.530 23 I HA -0.252 3.918 4.170 0.000 0.000 0.257 23 I C 2.377 178.503 176.117 0.015 0.000 1.179 23 I CA 0.886 62.195 61.300 0.016 0.000 1.440 23 I CB -0.584 37.425 38.000 0.015 0.000 1.087 23 I HN 0.217 nan 8.210 nan 0.000 0.440 24 A N 1.029 123.861 122.820 0.020 0.000 2.070 24 A HA -0.113 4.207 4.320 0.000 0.000 0.220 24 A C 2.420 180.008 177.584 0.007 0.000 1.159 24 A CA 1.558 53.605 52.037 0.018 0.000 0.656 24 A CB -1.194 17.823 19.000 0.029 0.000 0.800 24 A HN 0.471 nan 8.150 nan 0.000 0.453 25 G N 0.210 109.014 108.800 0.006 0.000 2.479 25 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 25 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 25 G C 1.396 176.296 174.900 0.000 0.000 1.115 25 G CA 1.021 46.122 45.100 0.000 0.000 0.757 25 G HN 0.537 nan 8.290 nan 0.000 0.560 26 I N 1.197 121.769 120.570 0.004 0.000 2.194 26 I HA -0.174 3.996 4.170 0.000 0.000 0.246 26 I C 3.055 179.173 176.117 0.002 0.000 1.093 26 I CA 1.104 62.406 61.300 0.004 0.000 1.355 26 I CB -0.530 37.473 38.000 0.005 0.000 1.046 26 I HN 0.257 nan 8.210 nan 0.000 0.413 27 G N 1.623 110.422 108.800 -0.001 0.000 2.511 27 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 27 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 27 G C -0.549 174.348 174.900 -0.006 0.000 1.218 27 G CA 0.819 45.916 45.100 -0.005 0.000 0.788 27 G HN 0.295 nan 8.290 nan 0.000 0.560 28 P HA -0.061 nan 4.420 nan 0.000 0.216 28 P C 2.089 179.390 177.300 0.001 0.000 1.150 28 P CA 1.722 64.815 63.100 -0.013 0.000 0.843 28 P CB -0.449 31.235 31.700 -0.028 0.000 0.787 29 G N -0.334 108.468 108.800 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 1.615 176.528 174.900 0.021 0.000 1.168 29 G CA 0.903 46.009 45.100 0.010 0.000 0.771 29 G HN 0.158 nan 8.290 nan 0.000 0.551 30 V N 1.486 121.413 119.914 0.021 0.000 2.244 30 V HA -0.041 4.079 4.120 0.000 0.000 0.244 30 V C 3.172 179.299 176.094 0.055 0.000 1.042 30 V CA 2.115 64.434 62.300 0.032 0.000 1.006 30 V CB -1.210 30.622 31.823 0.015 0.000 0.641 30 V HN 0.436 nan 8.190 nan 0.000 0.446 31 G N -1.123 107.700 108.800 0.038 0.000 2.446 31 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 31 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 31 G C 1.517 176.479 174.900 0.104 0.000 1.168 31 G CA 0.875 46.008 45.100 0.056 0.000 0.771 31 G HN 0.560 nan 8.290 nan 0.000 0.551 32 Q N -0.065 119.772 119.800 0.062 0.000 2.172 32 Q HA 0.034 4.374 4.340 0.000 0.000 0.200 32 Q C 2.812 178.844 176.000 0.055 0.000 0.964 32 Q CA 0.813 56.647 55.803 0.051 0.000 0.855 32 Q CB -0.226 28.525 28.738 0.022 0.000 0.918 32 Q HN 0.462 nan 8.270 nan 0.000 0.444 33 G N 0.046 108.883 108.800 0.062 0.000 2.408 33 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 33 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 33 G C 1.166 176.102 174.900 0.060 0.000 1.150 33 G CA 0.605 45.734 45.100 0.049 0.000 0.776 33 G HN 0.382 nan 8.290 nan 0.000 0.542 34 Y N 1.968 122.265 120.300 -0.005 0.000 2.145 34 Y HA 0.025 4.575 4.550 -0.000 0.000 0.286 34 Y C 2.888 178.785 175.900 -0.004 0.000 1.145 34 Y CA 1.507 59.604 58.100 -0.004 0.000 1.148 34 Y CB -0.343 38.115 38.460 -0.004 0.000 0.981 34 Y HN 0.234 nan 8.280 nan 0.000 0.507 35 A N 0.581 123.440 122.820 0.065 0.000 1.933 35 A HA -0.128 4.192 4.320 0.000 0.000 0.218 35 A C 2.395 179.921 177.584 -0.097 0.000 1.175 35 A CA 1.842 53.867 52.037 -0.020 0.000 0.628 35 A CB -1.472 17.564 19.000 0.062 0.000 0.814 35 A HN 0.633 nan 8.150 nan 0.000 0.444 36 A N -0.494 122.287 122.820 -0.065 0.000 1.930 36 A HA 0.143 4.463 4.320 0.000 0.000 0.217 36 A C 2.391 179.914 177.584 -0.101 0.000 1.175 36 A CA 1.839 53.838 52.037 -0.062 0.000 0.627 36 A CB -1.307 17.673 19.000 -0.033 0.000 0.815 36 A HN 0.707 nan 8.150 nan 0.000 0.443 37 G N -0.235 108.475 108.800 -0.151 0.000 2.418 37 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 37 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 37 G C 1.577 176.354 174.900 -0.205 0.000 1.158 37 G CA 0.995 45.993 45.100 -0.171 0.000 0.771 37 G HN 0.404 nan 8.290 nan 0.000 0.545 38 K N 0.969 121.187 120.400 -0.302 0.000 2.155 38 K HA 0.134 4.454 4.320 0.000 0.000 0.203 38 K C 2.781 179.303 176.600 -0.131 0.000 1.052 38 K CA 1.032 57.172 56.287 -0.245 0.000 0.948 38 K CB -0.617 31.703 32.500 -0.300 0.000 0.728 38 K HN 0.274 nan 8.250 nan 0.000 0.448 39 A N 1.085 123.840 122.820 -0.108 0.000 1.930 39 A HA -0.086 4.234 4.320 0.000 0.000 0.217 39 A C 2.495 180.046 177.584 -0.056 0.000 1.175 39 A CA 1.248 53.246 52.037 -0.065 0.000 0.627 39 A CB -0.567 18.403 19.000 -0.050 0.000 0.815 39 A HN 0.039 nan 8.150 nan 0.000 0.443 40 V N 0.099 119.975 119.914 -0.063 0.000 2.295 40 V HA -0.271 3.849 4.120 0.000 0.000 0.246 40 V C 2.537 178.603 176.094 -0.046 0.000 1.049 40 V CA 2.329 64.600 62.300 -0.049 0.000 1.024 40 V CB -0.636 31.157 31.823 -0.050 0.000 0.648 40 V HN 0.796 nan 8.190 nan 0.000 0.447 41 E N -0.319 119.846 120.200 -0.059 0.000 2.153 41 E HA -0.189 4.161 4.350 0.000 0.000 0.194 41 E C 2.255 178.831 176.600 -0.039 0.000 0.988 41 E CA 1.480 57.850 56.400 -0.050 0.000 0.811 41 E CB -0.021 29.641 29.700 -0.063 0.000 0.746 41 E HN 0.567 nan 8.360 nan 0.000 0.466 42 S N -0.211 115.464 115.700 -0.042 0.000 2.406 42 S HA -0.086 4.384 4.470 0.000 0.000 0.224 42 S C 2.011 176.597 174.600 -0.023 0.000 1.030 42 S CA 0.872 59.054 58.200 -0.031 0.000 0.958 42 S CB 0.284 63.465 63.200 -0.032 0.000 0.811 42 S HN 0.423 nan 8.310 nan 0.000 0.489 43 V N 0.158 120.057 119.914 -0.025 0.000 2.809 43 V HA 0.153 4.273 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 1.204 63.493 62.300 -0.019 0.000 1.102 43 V CB -1.235 30.577 31.823 -0.019 0.000 0.705 43 V HN 0.365 nan 8.190 nan 0.000 0.475 44 A N 0.754 123.563 122.820 -0.019 0.000 1.897 44 A HA -0.052 4.269 4.320 0.000 0.000 0.215 44 A C 2.342 179.918 177.584 -0.013 0.000 1.181 44 A CA 1.757 53.785 52.037 -0.016 0.000 0.620 44 A CB -0.470 18.520 19.000 -0.017 0.000 0.821 44 A HN 0.483 nan 8.150 nan 0.000 0.443 45 R N -0.563 119.928 120.500 -0.014 0.000 2.161 45 R HA 0.084 4.424 4.340 0.000 0.000 0.213 45 R C 0.081 176.375 176.300 -0.010 0.000 1.055 45 R CA 0.916 57.008 56.100 -0.012 0.000 0.996 45 R CB 0.257 30.549 30.300 -0.013 0.000 0.901 45 R HN 0.519 nan 8.270 nan 0.000 0.456 46 Q N -0.945 118.848 119.800 -0.011 0.000 3.394 46 Q HA 0.220 4.560 4.340 0.000 0.000 0.285 46 Q C -2.382 173.612 176.000 -0.009 0.000 0.866 46 Q CA -1.537 54.261 55.803 -0.009 0.000 0.844 46 Q CB 1.575 30.308 28.738 -0.009 0.000 1.472 46 Q HN 0.052 nan 8.270 nan 0.000 0.401 47 P HA -0.219 nan 4.420 nan 0.000 0.218 47 P C 0.634 177.929 177.300 -0.007 0.000 1.146 47 P CA 1.511 64.606 63.100 -0.008 0.000 0.813 47 P CB 0.377 32.072 31.700 -0.007 0.000 0.778 48 E N -0.198 119.998 120.200 -0.006 0.000 2.274 48 E HA 0.018 4.369 4.350 0.000 0.000 0.194 48 E C 1.628 178.225 176.600 -0.005 0.000 0.996 48 E CA 0.986 57.383 56.400 -0.005 0.000 0.840 48 E CB -1.023 28.675 29.700 -0.004 0.000 0.772 48 E HN 0.173 nan 8.360 nan 0.000 0.491 49 A N 1.004 123.820 122.820 -0.006 0.000 2.462 49 A HA 0.148 4.468 4.320 0.000 0.000 0.261 49 A C 1.659 179.239 177.584 -0.007 0.000 1.323 49 A CA -0.115 51.919 52.037 -0.006 0.000 0.913 49 A CB -0.351 18.645 19.000 -0.006 0.000 1.028 49 A HN 0.110 nan 8.150 nan 0.000 0.511 50 K N 0.222 120.617 120.400 -0.008 0.000 2.063 50 K HA -0.144 4.176 4.320 0.000 0.000 0.208 50 K C 1.961 178.556 176.600 -0.008 0.000 1.048 50 K CA 1.659 57.941 56.287 -0.009 0.000 0.928 50 K CB -0.416 32.079 32.500 -0.008 0.000 0.713 50 K HN 0.415 nan 8.250 nan 0.000 0.442 51 G N 1.053 109.849 108.800 -0.006 0.000 2.459 51 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 51 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 51 G C 1.080 175.977 174.900 -0.005 0.000 1.183 51 G CA 1.229 46.326 45.100 -0.005 0.000 0.776 51 G HN 0.335 nan 8.290 nan 0.000 0.552 52 D N 0.328 120.725 120.400 -0.004 0.000 2.178 52 D HA -0.031 4.609 4.640 0.000 0.000 0.202 52 D C 2.546 178.843 176.300 -0.005 0.000 0.974 52 D CA 0.327 54.325 54.000 -0.003 0.000 0.841 52 D CB -0.118 40.681 40.800 -0.003 0.000 0.953 52 D HN 0.371 nan 8.370 nan 0.000 0.478 53 I N 0.378 120.943 120.570 -0.007 0.000 2.202 53 I HA -0.214 3.956 4.170 0.000 0.000 0.242 53 I C 2.310 178.420 176.117 -0.011 0.000 1.091 53 I CA 0.820 62.114 61.300 -0.011 0.000 1.368 53 I CB -0.011 37.980 38.000 -0.015 0.000 1.058 53 I HN -0.038 nan 8.210 nan 0.000 0.410 54 I N 0.088 120.652 120.570 -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 1.316 62.610 61.300 -0.009 0.000 1.431 54 I CB -0.216 37.779 38.000 -0.009 0.000 1.087 54 I HN 0.294 nan 8.210 nan 0.000 0.424 55 S N -0.269 115.428 115.700 -0.005 0.000 2.383 55 S HA -0.146 4.324 4.470 0.000 0.000 0.227 55 S C 1.947 176.546 174.600 -0.001 0.000 1.026 55 S CA 1.639 59.837 58.200 -0.003 0.000 0.981 55 S CB -0.703 62.496 63.200 -0.002 0.000 0.818 55 S HN 0.323 nan 8.310 nan 0.000 0.472 56 T N 2.147 116.700 114.554 -0.001 0.000 2.857 56 T HA 0.097 4.447 4.350 0.000 0.000 0.266 56 T C 1.712 176.414 174.700 0.002 0.000 1.048 56 T CA 1.353 63.454 62.100 0.002 0.000 1.139 56 T CB -0.367 68.502 68.868 0.002 0.000 0.874 56 T HN 0.450 nan 8.240 nan 0.000 0.455 57 M N 0.911 120.510 119.600 -0.002 0.000 2.117 57 M HA -0.097 4.383 4.480 0.000 0.000 0.262 57 M C 2.102 178.402 176.300 0.000 0.000 1.065 57 M CA 1.565 56.864 55.300 -0.002 0.000 1.114 57 M CB -0.237 32.357 32.600 -0.011 0.000 1.361 57 M HN 0.082 nan 8.290 nan 0.000 0.408 58 V N 0.760 120.673 119.914 -0.002 0.000 2.358 58 V HA -0.272 3.848 4.120 0.000 0.000 0.246 58 V C 2.402 178.496 176.094 -0.001 0.000 1.047 58 V CA 1.501 63.800 62.300 -0.002 0.000 1.035 58 V CB -0.665 31.156 31.823 -0.003 0.000 0.658 58 V HN 0.558 nan 8.190 nan 0.000 0.452 59 L N 0.365 121.589 121.223 0.001 0.000 1.994 59 L HA -0.126 4.214 4.340 0.000 0.000 0.208 59 L C 2.425 179.297 176.870 0.004 0.000 1.071 59 L CA 2.280 57.122 54.840 0.003 0.000 0.745 59 L CB -0.967 41.094 42.059 0.004 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 0.008 0.000 2.422 60 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 60 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 60 G C 1.408 176.315 174.900 0.011 0.000 1.146 60 G CA 0.400 45.508 45.100 0.013 0.000 0.769 60 G HN 0.472 nan 8.290 nan 0.000 0.547 61 Q N -0.003 119.802 119.800 0.008 0.000 2.123 61 Q HA 0.092 4.432 4.340 0.000 0.000 0.199 61 Q C 3.019 179.013 176.000 -0.009 0.000 0.966 61 Q CA 0.953 56.758 55.803 0.004 0.000 0.845 61 Q CB -0.191 28.549 28.738 0.003 0.000 0.907 61 Q HN 0.471 nan 8.270 nan 0.000 0.439 62 A N 0.353 123.167 122.820 -0.010 0.000 1.902 62 A HA -0.155 4.165 4.320 0.000 0.000 0.217 62 A C 2.303 179.870 177.584 -0.028 0.000 1.181 62 A CA 1.361 53.387 52.037 -0.019 0.000 0.623 62 A CB -0.745 18.248 19.000 -0.011 0.000 0.818 62 A HN 0.215 nan 8.150 nan 0.000 0.443 63 V N -0.221 119.682 119.914 -0.018 0.000 2.343 63 V HA -0.248 3.872 4.120 0.000 0.000 0.247 63 V C 2.961 179.031 176.094 -0.039 0.000 1.051 63 V CA 1.945 64.232 62.300 -0.021 0.000 1.036 63 V CB -1.079 30.741 31.823 -0.004 0.000 0.654 63 V HN 0.612 nan 8.190 nan 0.000 0.451 64 A N -0.381 122.421 122.820 -0.029 0.000 2.172 64 A HA -0.168 4.152 4.320 0.000 0.000 0.216 64 A C 2.098 179.645 177.584 -0.062 0.000 1.154 64 A CA 1.553 53.569 52.037 -0.034 0.000 0.701 64 A CB -0.380 18.614 19.000 -0.010 0.000 0.789 64 A HN 0.578 nan 8.150 nan 0.000 0.465 65 E N 0.572 120.728 120.200 -0.073 0.000 2.358 65 E HA -0.096 4.254 4.350 0.000 0.000 0.195 65 E C 2.029 178.522 176.600 -0.178 0.000 1.010 65 E CA 1.171 57.515 56.400 -0.093 0.000 0.856 65 E CB -0.274 29.386 29.700 -0.067 0.000 0.795 65 E HN 0.651 nan 8.360 nan 0.000 0.504 66 S N -0.698 114.853 115.700 -0.248 0.000 2.368 66 S HA -0.229 4.241 4.470 0.000 0.000 0.225 66 S C 2.183 176.219 174.600 -0.941 0.000 1.030 66 S CA 1.781 59.676 58.200 -0.509 0.000 0.999 66 S CB -1.315 61.628 63.200 -0.429 0.000 0.844 66 S HN 0.430 nan 8.310 nan 0.000 0.459 67 T N -1.341 112.848 114.554 -0.608 0.000 2.995 67 T HA 0.179 4.529 4.350 0.000 0.000 0.269 67 T C 1.952 176.542 174.700 -0.183 0.000 1.091 67 T CA 0.995 62.859 62.100 -0.394 0.000 1.128 67 T CB -1.058 67.768 68.868 -0.070 0.000 0.891 67 T HN 0.493 nan 8.240 nan 0.000 0.492 68 G N 1.897 110.596 108.800 -0.167 0.000 2.402 68 G HA2 -0.044 3.916 3.960 0.000 0.000 0.216 68 G HA3 -0.044 3.916 3.960 0.000 0.000 0.216 68 G C 1.446 176.304 174.900 -0.070 0.000 1.162 68 G CA 0.606 45.656 45.100 -0.082 0.000 0.777 68 G HN 0.456 nan 8.290 nan 0.000 0.539 69 I N 0.249 120.736 120.570 -0.140 0.000 2.315 69 I HA -0.061 4.109 4.170 0.000 0.000 0.248 69 I C 2.492 178.642 176.117 0.056 0.000 1.117 69 I CA 0.502 61.763 61.300 -0.065 0.000 1.404 69 I CB -1.240 36.703 38.000 -0.094 0.000 1.071 69 I HN 0.135 nan 8.210 nan 0.000 0.419 70 Y N 1.274 121.581 120.300 0.012 0.000 2.145 70 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 70 Y C 3.011 178.920 175.900 0.014 0.000 1.145 70 Y CA 0.835 58.942 58.100 0.012 0.000 1.148 70 Y CB -1.453 37.013 38.460 0.010 0.000 0.981 70 Y HN 0.097 nan 8.280 nan 0.000 0.507 71 S N -0.016 115.785 115.700 0.169 0.000 2.368 71 S HA -0.148 4.322 4.470 0.000 0.000 0.225 71 S C 2.105 176.752 174.600 0.077 0.000 1.030 71 S CA 1.108 59.369 58.200 0.102 0.000 0.999 71 S CB -0.676 62.565 63.200 0.068 0.000 0.844 71 S HN 0.335 nan 8.310 nan 0.000 0.459 72 L N 1.727 122.990 121.223 0.066 0.000 2.042 72 L HA -0.036 4.304 4.340 0.000 0.000 0.210 72 L C 2.119 179.032 176.870 0.071 0.000 1.076 72 L CA 1.600 56.475 54.840 0.059 0.000 0.749 72 L CB -0.681 41.405 42.059 0.044 0.000 0.893 72 L HN 0.128 nan 8.230 nan 0.000 0.432 73 V N -0.438 119.527 119.914 0.086 0.000 2.358 73 V HA -0.242 3.878 4.120 0.000 0.000 0.246 73 V C 2.490 178.623 176.094 0.064 0.000 1.047 73 V CA 1.363 63.711 62.300 0.080 0.000 1.035 73 V CB -0.484 31.395 31.823 0.094 0.000 0.658 73 V HN 0.354 nan 8.190 nan 0.000 0.452 74 I N 0.653 121.262 120.570 0.065 0.000 2.226 74 I HA -0.186 3.984 4.170 0.000 0.000 0.245 74 I C 2.653 178.796 176.117 0.043 0.000 1.100 74 I CA 1.918 63.246 61.300 0.046 0.000 1.374 74 I CB -1.545 36.486 38.000 0.052 0.000 1.057 74 I HN 0.308 nan 8.210 nan 0.000 0.413 75 A N 0.613 123.463 122.820 0.050 0.000 1.930 75 A HA -0.109 4.211 4.320 0.000 0.000 0.217 75 A C 2.352 179.960 177.584 0.041 0.000 1.175 75 A CA 1.079 53.140 52.037 0.040 0.000 0.627 75 A CB -0.686 18.338 19.000 0.040 0.000 0.815 75 A HN 0.402 nan 8.150 nan 0.000 0.443 76 L N -0.775 120.495 121.223 0.078 0.000 2.217 76 L HA -0.047 4.293 4.340 0.000 0.000 0.211 76 L C 2.299 179.246 176.870 0.129 0.000 1.107 76 L CA 0.557 55.486 54.840 0.148 0.000 0.783 76 L CB -0.355 41.810 42.059 0.176 0.000 0.919 76 L HN 0.359 nan 8.230 nan 0.000 0.442 77 I N -0.299 120.309 120.570 0.063 0.000 2.202 77 I HA -0.288 3.882 4.170 0.000 0.000 0.242 77 I C 2.341 178.454 176.117 -0.006 0.000 1.091 77 I CA 1.283 62.598 61.300 0.025 0.000 1.368 77 I CB -0.113 37.880 38.000 -0.013 0.000 1.058 77 I HN 0.184 nan 8.210 nan 0.000 0.410 78 L N 0.096 121.313 121.223 -0.010 0.000 2.131 78 L HA -0.217 4.123 4.340 0.000 0.000 0.210 78 L C 2.357 179.200 176.870 -0.044 0.000 1.092 78 L CA 1.208 56.043 54.840 -0.009 0.000 0.759 78 L CB -0.337 41.741 42.059 0.032 0.000 0.903 78 L HN 0.303 nan 8.230 nan 0.000 0.435 79 L N -2.433 118.726 121.223 -0.107 0.000 2.202 79 L HA -0.106 4.234 4.340 0.000 0.000 0.205 79 L C 1.637 178.282 176.870 -0.376 0.000 1.083 79 L CA 1.206 55.863 54.840 -0.305 0.000 0.790 79 L CB -0.143 41.600 42.059 -0.527 0.000 0.942 79 L HN 0.253 nan 8.230 nan 0.000 0.452 80 Y N -1.539 118.762 120.300 0.002 0.000 2.448 80 Y HA 0.380 4.930 4.550 0.000 0.000 0.257 80 Y C 1.107 177.001 175.900 -0.010 0.000 1.089 80 Y CA -0.010 58.089 58.100 -0.001 0.000 1.245 80 Y CB 0.854 39.313 38.460 -0.001 0.000 1.282 80 Y HN -0.013 nan 8.280 nan 0.000 0.529 81 A N 0.411 123.296 122.820 0.107 0.000 2.843 81 A HA 0.146 4.466 4.320 0.000 0.000 0.248 81 A C -0.586 176.985 177.584 -0.020 0.000 0.904 81 A CA -0.496 51.567 52.037 0.043 0.000 1.091 81 A CB -0.368 18.653 19.000 0.036 0.000 1.208 81 A HN 0.200 nan 8.150 nan 0.000 0.476 82 N N 1.741 120.427 118.700 -0.023 0.000 2.411 82 N HA 0.048 4.788 4.740 0.000 0.000 0.265 82 N C -1.726 173.709 175.510 -0.126 0.000 1.266 82 N CA -0.354 52.654 53.050 -0.070 0.000 0.889 82 N CB 1.228 39.715 38.487 -0.001 0.000 1.069 82 N HN 0.154 nan 8.380 nan 0.000 0.476 83 P HA 0.100 nan 4.420 nan 0.000 0.251 83 P C 0.610 177.743 177.300 -0.279 0.000 1.223 83 P CA 0.570 63.478 63.100 -0.321 0.000 0.796 83 P CB 0.094 31.524 31.700 -0.451 0.000 1.068 84 F N 0.131 120.086 119.950 0.009 0.000 2.317 84 F HA -0.076 4.451 4.527 0.000 0.000 0.293 84 F C 2.374 178.181 175.800 0.011 0.000 1.085 84 F CA 0.447 58.452 58.000 0.009 0.000 1.390 84 F CB -0.885 38.120 39.000 0.008 0.000 1.077 84 F HN -0.278 nan 8.300 nan 0.000 0.517 85 V N -1.379 118.639 119.914 0.172 0.000 2.469 85 V HA -0.130 3.990 4.120 0.000 0.000 0.251 85 V C 2.153 178.292 176.094 0.076 0.000 1.064 85 V CA 2.077 64.442 62.300 0.109 0.000 1.066 85 V CB -1.754 30.113 31.823 0.074 0.000 0.667 85 V HN 0.327 nan 8.190 nan 0.000 0.461 86 G N 0.034 108.869 108.800 0.057 0.000 2.511 86 G HA2 0.032 3.992 3.960 0.000 0.000 0.217 86 G HA3 0.032 3.992 3.960 0.000 0.000 0.217 86 G C 1.453 176.381 174.900 0.046 0.000 1.133 86 G CA 0.617 45.740 45.100 0.039 0.000 0.792 86 G HN 0.546 nan 8.290 nan 0.000 0.539 87 L N 0.180 121.446 121.223 0.071 0.000 2.492 87 L HA 0.279 4.619 4.340 0.000 0.000 0.223 87 L C 0.714 177.622 176.870 0.063 0.000 1.132 87 L CA -0.169 54.714 54.840 0.072 0.000 0.850 87 L CB -0.159 41.966 42.059 0.110 0.000 0.966 87 L HN 0.077 nan 8.230 nan 0.000 0.454 88 L N 1.008 122.270 121.223 0.066 0.000 2.361 88 L HA 0.377 4.717 4.340 0.000 0.000 0.278 88 L C 0.936 177.828 176.870 0.036 0.000 1.113 88 L CA 0.185 55.055 54.840 0.051 0.000 0.849 88 L CB 0.102 42.195 42.059 0.057 0.000 1.155 88 L HN 0.266 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