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_K 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 -0.125 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.208 0.000 1.302 2 D N 2.991 123.411 120.400 0.033 0.000 2.348 2 D HA 0.334 4.975 4.640 0.003 0.000 0.249 2 D C 0.749 177.104 176.300 0.092 0.000 1.110 2 D CA -0.672 53.367 54.000 0.065 0.000 0.967 2 D CB 0.900 41.750 40.800 0.083 0.000 1.139 2 D HN 0.699 nan 8.370 nan 0.000 0.466 3 M N 0.982 120.623 119.600 0.069 0.000 2.229 3 M HA 0.020 4.502 4.480 0.003 0.000 0.264 3 M C 1.353 177.704 176.300 0.085 0.000 1.063 3 M CA 1.142 56.481 55.300 0.066 0.000 1.114 3 M CB -0.692 31.936 32.600 0.046 0.000 1.387 3 M HN 0.607 nan 8.290 nan 0.000 0.420 4 L N -0.608 120.667 121.223 0.088 0.000 2.056 4 L HA -0.082 4.260 4.340 0.003 0.000 0.207 4 L C 2.127 179.057 176.870 0.099 0.000 1.078 4 L CA 1.847 56.728 54.840 0.068 0.000 0.749 4 L CB -1.113 40.969 42.059 0.039 0.000 0.901 4 L HN 0.429 nan 8.230 nan 0.000 0.433 5 F N -0.334 119.616 119.950 -0.000 0.000 2.134 5 F HA -0.213 4.316 4.527 0.004 0.000 0.299 5 F C 2.318 178.115 175.800 -0.005 0.000 1.097 5 F CA 1.226 59.224 58.000 -0.003 0.000 1.264 5 F CB -0.065 38.932 39.000 -0.005 0.000 1.001 5 F HN 0.197 nan 8.300 nan 0.000 0.479 6 A N 0.196 123.183 122.820 0.278 0.000 1.877 6 A HA -0.210 4.111 4.320 0.003 0.000 0.216 6 A C 2.128 179.782 177.584 0.117 0.000 1.186 6 A CA 1.781 53.911 52.037 0.155 0.000 0.620 6 A CB -0.635 18.411 19.000 0.078 0.000 0.822 6 A HN 0.377 nan 8.150 nan 0.000 0.443 7 K N -0.914 119.543 120.400 0.096 0.000 2.097 7 K HA -0.102 4.220 4.320 0.003 0.000 0.206 7 K C 2.119 178.751 176.600 0.055 0.000 1.049 7 K CA 1.710 58.038 56.287 0.069 0.000 0.933 7 K CB -0.389 32.143 32.500 0.053 0.000 0.717 7 K HN 0.474 nan 8.250 nan 0.000 0.442 8 T N 0.935 115.517 114.554 0.046 0.000 2.708 8 T HA -0.128 4.223 4.350 0.003 0.000 0.266 8 T C 1.969 176.679 174.700 0.016 0.000 1.037 8 T CA 1.666 63.764 62.100 -0.003 0.000 1.146 8 T CB -0.183 68.625 68.868 -0.099 0.000 0.865 8 T HN 0.237 nan 8.240 nan 0.000 0.435 9 V N -0.034 119.924 119.914 0.074 0.000 2.719 9 V HA 0.041 4.162 4.120 0.003 0.000 0.252 9 V C 2.271 178.378 176.094 0.022 0.000 1.065 9 V CA 0.962 63.301 62.300 0.065 0.000 1.086 9 V CB -0.737 31.164 31.823 0.130 0.000 0.700 9 V HN 0.293 nan 8.190 nan 0.000 0.467 10 V N 0.278 120.205 119.914 0.023 0.000 2.358 10 V HA -0.131 3.991 4.120 0.003 0.000 0.246 10 V C 2.566 178.681 176.094 0.034 0.000 1.047 10 V CA 2.446 64.740 62.300 -0.010 0.000 1.035 10 V CB -0.279 31.555 31.823 0.018 0.000 0.658 10 V HN 0.538 nan 8.190 nan 0.000 0.452 11 L N -0.379 120.872 121.223 0.048 0.000 2.109 11 L HA -0.058 4.284 4.340 0.003 0.000 0.207 11 L C 2.686 179.568 176.870 0.021 0.000 1.086 11 L CA 1.323 56.191 54.840 0.045 0.000 0.760 11 L CB -0.746 41.329 42.059 0.028 0.000 0.910 11 L HN 0.349 nan 8.230 nan 0.000 0.437 12 A N 0.218 123.042 122.820 0.007 0.000 1.902 12 A HA -0.165 4.157 4.320 0.003 0.000 0.217 12 A C 2.498 180.083 177.584 0.001 0.000 1.181 12 A CA 1.718 53.754 52.037 -0.003 0.000 0.623 12 A CB -0.619 18.376 19.000 -0.009 0.000 0.818 12 A HN 0.391 nan 8.150 nan 0.000 0.443 13 A N -0.824 121.995 122.820 -0.003 0.000 1.969 13 A HA 0.001 4.323 4.320 0.003 0.000 0.218 13 A C 2.376 179.969 177.584 0.015 0.000 1.169 13 A CA 1.838 53.868 52.037 -0.011 0.000 0.635 13 A CB -0.628 18.340 19.000 -0.053 0.000 0.810 13 A HN 0.431 nan 8.150 nan 0.000 0.445 14 S N -0.218 115.509 115.700 0.045 0.000 2.387 14 S HA 0.046 4.517 4.470 0.003 0.000 0.226 14 S C 2.280 176.905 174.600 0.043 0.000 1.026 14 S CA 0.952 59.205 58.200 0.089 0.000 0.972 14 S CB -0.321 62.959 63.200 0.133 0.000 0.814 14 S HN 0.768 nan 8.310 nan 0.000 0.477 15 A N 1.185 124.015 122.820 0.016 0.000 1.877 15 A HA -0.036 4.286 4.320 0.003 0.000 0.216 15 A C 2.314 179.900 177.584 0.005 0.000 1.186 15 A CA 1.436 53.472 52.037 -0.002 0.000 0.620 15 A CB -0.923 18.069 19.000 -0.012 0.000 0.822 15 A HN 0.331 nan 8.150 nan 0.000 0.443 16 V N -0.019 119.899 119.914 0.007 0.000 2.343 16 V HA -0.187 3.935 4.120 0.003 0.000 0.247 16 V C 2.806 178.910 176.094 0.016 0.000 1.051 16 V CA 1.995 64.300 62.300 0.008 0.000 1.036 16 V CB -1.407 30.418 31.823 0.004 0.000 0.654 16 V HN 0.623 nan 8.190 nan 0.000 0.451 17 G N -0.554 108.262 108.800 0.027 0.000 2.418 17 G HA2 -0.194 3.768 3.960 0.003 0.000 0.217 17 G HA3 -0.194 3.768 3.960 0.003 0.000 0.217 17 G C 1.755 176.679 174.900 0.040 0.000 1.158 17 G CA 1.037 46.161 45.100 0.040 0.000 0.771 17 G HN 0.607 nan 8.290 nan 0.000 0.545 18 A N 0.837 123.678 122.820 0.034 0.000 1.898 18 A HA 0.204 4.526 4.320 0.003 0.000 0.216 18 A C 2.706 180.304 177.584 0.022 0.000 1.181 18 A CA 2.002 54.055 52.037 0.028 0.000 0.620 18 A CB -1.028 17.980 19.000 0.012 0.000 0.819 18 A HN 0.500 nan 8.150 nan 0.000 0.442 19 G N -1.063 107.746 108.800 0.016 0.000 2.418 19 G HA2 -0.144 3.818 3.960 0.003 0.000 0.217 19 G HA3 -0.144 3.818 3.960 0.003 0.000 0.217 19 G C 1.555 176.466 174.900 0.017 0.000 1.158 19 G CA 1.638 46.746 45.100 0.013 0.000 0.771 19 G HN 0.424 nan 8.290 nan 0.000 0.545 20 T N 1.645 116.210 114.554 0.019 0.000 2.788 20 T HA 0.016 4.367 4.350 0.003 0.000 0.268 20 T C 2.795 177.510 174.700 0.025 0.000 1.044 20 T CA 1.429 63.541 62.100 0.020 0.000 1.139 20 T CB -0.324 68.556 68.868 0.020 0.000 0.867 20 T HN 0.369 nan 8.240 nan 0.000 0.454 21 A N 1.763 124.602 122.820 0.032 0.000 1.972 21 A HA -0.037 4.285 4.320 0.003 0.000 0.219 21 A C 2.164 179.770 177.584 0.036 0.000 1.169 21 A CA 1.179 53.240 52.037 0.039 0.000 0.635 21 A CB -0.518 18.509 19.000 0.047 0.000 0.810 21 A HN 0.314 nan 8.150 nan 0.000 0.446 22 M N -0.257 119.360 119.600 0.030 0.000 2.549 22 M HA 0.041 4.522 4.480 0.003 0.000 0.260 22 M C 1.740 178.052 176.300 0.020 0.000 1.076 22 M CA 0.624 55.939 55.300 0.025 0.000 1.090 22 M CB -1.229 31.384 32.600 0.022 0.000 1.418 22 M HN 0.432 nan 8.290 nan 0.000 0.486 23 I N 0.270 120.852 120.570 0.020 0.000 2.530 23 I HA -0.243 3.928 4.170 0.003 0.000 0.257 23 I C 2.386 178.512 176.117 0.015 0.000 1.179 23 I CA 0.854 62.164 61.300 0.016 0.000 1.440 23 I CB -0.575 37.434 38.000 0.015 0.000 1.087 23 I HN 0.216 nan 8.210 nan 0.000 0.440 24 A N 1.049 123.881 122.820 0.020 0.000 2.076 24 A HA -0.125 4.197 4.320 0.003 0.000 0.220 24 A C 2.409 179.997 177.584 0.007 0.000 1.160 24 A CA 1.593 53.641 52.037 0.018 0.000 0.653 24 A CB -1.204 17.814 19.000 0.029 0.000 0.801 24 A HN 0.474 nan 8.150 nan 0.000 0.455 25 G N 0.130 108.933 108.800 0.006 0.000 2.501 25 G HA2 -0.195 3.767 3.960 0.003 0.000 0.220 25 G HA3 -0.195 3.767 3.960 0.003 0.000 0.220 25 G C 1.385 176.286 174.900 0.001 0.000 1.114 25 G CA 0.990 46.090 45.100 0.000 0.000 0.757 25 G HN 0.539 nan 8.290 nan 0.000 0.559 26 I N 1.196 121.768 120.570 0.004 0.000 2.208 26 I HA -0.162 4.009 4.170 0.003 0.000 0.245 26 I C 3.049 179.167 176.117 0.002 0.000 1.097 26 I CA 1.069 62.372 61.300 0.004 0.000 1.363 26 I CB -0.500 37.503 38.000 0.005 0.000 1.051 26 I HN 0.252 nan 8.210 nan 0.000 0.413 27 G N 1.690 110.489 108.800 -0.001 0.000 2.511 27 G HA2 -0.190 3.772 3.960 0.003 0.000 0.216 27 G HA3 -0.190 3.772 3.960 0.003 0.000 0.216 27 G C -0.555 174.342 174.900 -0.005 0.000 1.218 27 G CA 0.823 45.920 45.100 -0.004 0.000 0.788 27 G HN 0.297 nan 8.290 nan 0.000 0.560 28 P HA -0.050 nan 4.420 nan 0.000 0.218 28 P C 2.087 179.388 177.300 0.001 0.000 1.148 28 P CA 1.681 64.774 63.100 -0.012 0.000 0.822 28 P CB -0.455 31.228 31.700 -0.028 0.000 0.784 29 G N -0.205 108.597 108.800 0.003 0.000 2.446 29 G HA2 -0.251 3.711 3.960 0.003 0.000 0.217 29 G HA3 -0.251 3.711 3.960 0.003 0.000 0.217 29 G C 1.626 176.539 174.900 0.021 0.000 1.168 29 G CA 0.956 46.062 45.100 0.010 0.000 0.771 29 G HN 0.159 nan 8.290 nan 0.000 0.551 30 V N 1.470 121.396 119.914 0.021 0.000 2.244 30 V HA -0.046 4.075 4.120 0.003 0.000 0.244 30 V C 3.166 179.294 176.094 0.057 0.000 1.042 30 V CA 2.143 64.462 62.300 0.032 0.000 1.006 30 V CB -1.186 30.647 31.823 0.015 0.000 0.641 30 V HN 0.445 nan 8.190 nan 0.000 0.446 31 G N -1.137 107.686 108.800 0.040 0.000 2.418 31 G HA2 -0.267 3.695 3.960 0.003 0.000 0.217 31 G HA3 -0.267 3.695 3.960 0.003 0.000 0.217 31 G C 1.511 176.474 174.900 0.104 0.000 1.158 31 G CA 0.824 45.959 45.100 0.058 0.000 0.771 31 G HN 0.564 nan 8.290 nan 0.000 0.545 32 Q N -0.031 119.806 119.800 0.062 0.000 2.172 32 Q HA 0.040 4.382 4.340 0.003 0.000 0.200 32 Q C 2.817 178.849 176.000 0.053 0.000 0.964 32 Q CA 0.813 56.647 55.803 0.051 0.000 0.855 32 Q CB -0.252 28.499 28.738 0.022 0.000 0.918 32 Q HN 0.452 nan 8.270 nan 0.000 0.444 33 G N 0.201 109.037 108.800 0.060 0.000 2.422 33 G HA2 -0.307 3.654 3.960 0.003 0.000 0.218 33 G HA3 -0.307 3.654 3.960 0.003 0.000 0.218 33 G C 1.180 176.115 174.900 0.059 0.000 1.146 33 G CA 0.728 45.857 45.100 0.048 0.000 0.769 33 G HN 0.389 nan 8.290 nan 0.000 0.547 34 Y N 1.941 122.238 120.300 -0.005 0.000 2.145 34 Y HA 0.042 4.594 4.550 0.002 0.000 0.286 34 Y C 2.889 178.786 175.900 -0.004 0.000 1.145 34 Y CA 1.488 59.585 58.100 -0.004 0.000 1.148 34 Y CB -0.365 38.093 38.460 -0.004 0.000 0.981 34 Y HN 0.235 nan 8.280 nan 0.000 0.507 35 A N 0.589 123.440 122.820 0.051 0.000 1.933 35 A HA -0.120 4.201 4.320 0.003 0.000 0.218 35 A C 2.391 179.914 177.584 -0.101 0.000 1.175 35 A CA 1.830 53.849 52.037 -0.030 0.000 0.628 35 A CB -1.464 17.571 19.000 0.058 0.000 0.814 35 A HN 0.632 nan 8.150 nan 0.000 0.444 36 A N -0.483 122.296 122.820 -0.068 0.000 1.930 36 A HA 0.153 4.475 4.320 0.003 0.000 0.217 36 A C 2.394 179.917 177.584 -0.102 0.000 1.175 36 A CA 1.812 53.810 52.037 -0.064 0.000 0.627 36 A CB -1.318 17.661 19.000 -0.034 0.000 0.815 36 A HN 0.706 nan 8.150 nan 0.000 0.443 37 G N -0.184 108.526 108.800 -0.151 0.000 2.418 37 G HA2 -0.205 3.757 3.960 0.003 0.000 0.217 37 G HA3 -0.205 3.757 3.960 0.003 0.000 0.217 37 G C 1.584 176.360 174.900 -0.207 0.000 1.158 37 G CA 1.042 46.039 45.100 -0.172 0.000 0.771 37 G HN 0.401 nan 8.290 nan 0.000 0.545 38 K N 0.940 121.157 120.400 -0.305 0.000 2.155 38 K HA 0.143 4.465 4.320 0.003 0.000 0.203 38 K C 2.792 179.312 176.600 -0.133 0.000 1.052 38 K CA 1.029 57.167 56.287 -0.248 0.000 0.948 38 K CB -0.645 31.672 32.500 -0.306 0.000 0.728 38 K HN 0.273 nan 8.250 nan 0.000 0.448 39 A N 1.064 123.818 122.820 -0.110 0.000 1.930 39 A HA -0.089 4.232 4.320 0.003 0.000 0.217 39 A C 2.486 180.036 177.584 -0.057 0.000 1.175 39 A CA 1.278 53.276 52.037 -0.066 0.000 0.627 39 A CB -0.558 18.412 19.000 -0.051 0.000 0.815 39 A HN 0.041 nan 8.150 nan 0.000 0.443 40 V N 0.049 119.924 119.914 -0.064 0.000 2.295 40 V HA -0.264 3.858 4.120 0.003 0.000 0.246 40 V C 2.524 178.590 176.094 -0.047 0.000 1.049 40 V CA 2.295 64.566 62.300 -0.050 0.000 1.024 40 V CB -0.636 31.157 31.823 -0.050 0.000 0.648 40 V HN 0.790 nan 8.190 nan 0.000 0.447 41 E N -0.285 119.880 120.200 -0.060 0.000 2.153 41 E HA -0.189 4.162 4.350 0.003 0.000 0.194 41 E C 2.257 178.833 176.600 -0.039 0.000 0.988 41 E CA 1.475 57.845 56.400 -0.050 0.000 0.811 41 E CB -0.016 29.646 29.700 -0.063 0.000 0.746 41 E HN 0.564 nan 8.360 nan 0.000 0.466 42 S N -0.256 115.419 115.700 -0.042 0.000 2.406 42 S HA -0.084 4.387 4.470 0.003 0.000 0.224 42 S C 2.005 176.591 174.600 -0.024 0.000 1.030 42 S CA 0.857 59.039 58.200 -0.031 0.000 0.958 42 S CB 0.299 63.480 63.200 -0.032 0.000 0.811 42 S HN 0.418 nan 8.310 nan 0.000 0.489 43 V N 0.158 120.058 119.914 -0.025 0.000 2.809 43 V HA 0.156 4.277 4.120 0.003 0.000 0.256 43 V C 2.150 178.234 176.094 -0.017 0.000 1.080 43 V CA 1.214 63.502 62.300 -0.019 0.000 1.102 43 V CB -1.232 30.579 31.823 -0.019 0.000 0.705 43 V HN 0.365 nan 8.190 nan 0.000 0.475 44 A N 0.587 123.396 122.820 -0.019 0.000 1.897 44 A HA -0.037 4.285 4.320 0.003 0.000 0.215 44 A C 2.447 180.023 177.584 -0.013 0.000 1.181 44 A CA 1.639 53.667 52.037 -0.016 0.000 0.620 44 A CB -0.473 18.516 19.000 -0.018 0.000 0.821 44 A HN 0.511 nan 8.150 nan 0.000 0.443 45 R N -1.145 119.346 120.500 -0.014 0.000 2.200 45 R HA 0.073 4.414 4.340 0.003 0.000 0.208 45 R C -0.103 176.191 176.300 -0.010 0.000 1.033 45 R CA 0.742 56.835 56.100 -0.012 0.000 1.000 45 R CB 0.240 30.532 30.300 -0.013 0.000 0.906 45 R HN 0.422 nan 8.270 nan 0.000 0.462 46 Q N -0.765 119.028 119.800 -0.011 0.000 3.394 46 Q HA 0.178 4.520 4.340 0.003 0.000 0.285 46 Q C -2.377 173.618 176.000 -0.009 0.000 0.866 46 Q CA -1.474 54.323 55.803 -0.009 0.000 0.844 46 Q CB 1.726 30.459 28.738 -0.009 0.000 1.472 46 Q HN 0.034 nan 8.270 nan 0.000 0.401 47 P HA -0.217 nan 4.420 nan 0.000 0.218 47 P C 0.664 177.959 177.300 -0.007 0.000 1.146 47 P CA 1.499 64.594 63.100 -0.008 0.000 0.813 47 P CB 0.462 32.158 31.700 -0.007 0.000 0.778 48 E N 0.038 120.235 120.200 -0.006 0.000 2.150 48 E HA -0.045 4.307 4.350 0.003 0.000 0.193 48 E C 1.737 178.334 176.600 -0.005 0.000 0.985 48 E CA 1.207 57.604 56.400 -0.005 0.000 0.814 48 E CB -1.131 28.567 29.700 -0.004 0.000 0.752 48 E HN 0.185 nan 8.360 nan 0.000 0.466 49 A N 0.982 123.799 122.820 -0.006 0.000 2.411 49 A HA 0.101 4.423 4.320 0.003 0.000 0.251 49 A C 1.672 179.252 177.584 -0.007 0.000 1.317 49 A CA -0.000 52.033 52.037 -0.006 0.000 0.904 49 A CB -0.428 18.568 19.000 -0.006 0.000 0.993 49 A HN 0.108 nan 8.150 nan 0.000 0.504 50 K N 0.175 120.571 120.400 -0.008 0.000 2.063 50 K HA -0.145 4.176 4.320 0.003 0.000 0.208 50 K C 1.969 178.565 176.600 -0.008 0.000 1.048 50 K CA 1.636 57.918 56.287 -0.009 0.000 0.928 50 K CB -0.423 32.072 32.500 -0.008 0.000 0.713 50 K HN 0.419 nan 8.250 nan 0.000 0.442 51 G N 1.048 109.845 108.800 -0.006 0.000 2.459 51 G HA2 -0.275 3.687 3.960 0.003 0.000 0.217 51 G HA3 -0.275 3.687 3.960 0.003 0.000 0.217 51 G C 1.078 175.976 174.900 -0.005 0.000 1.183 51 G CA 1.215 46.312 45.100 -0.005 0.000 0.776 51 G HN 0.333 nan 8.290 nan 0.000 0.552 52 D N 0.367 120.764 120.400 -0.004 0.000 2.144 52 D HA -0.038 4.604 4.640 0.003 0.000 0.199 52 D C 2.549 178.846 176.300 -0.005 0.000 0.984 52 D CA 0.346 54.344 54.000 -0.004 0.000 0.834 52 D CB -0.134 40.665 40.800 -0.003 0.000 0.955 52 D HN 0.370 nan 8.370 nan 0.000 0.465 53 I N 0.426 120.992 120.570 -0.008 0.000 2.179 53 I HA -0.221 3.951 4.170 0.003 0.000 0.242 53 I C 2.317 178.428 176.117 -0.011 0.000 1.088 53 I CA 0.843 62.137 61.300 -0.011 0.000 1.357 53 I CB -0.029 37.962 38.000 -0.015 0.000 1.051 53 I HN -0.035 nan 8.210 nan 0.000 0.409 54 I N 0.090 120.654 120.570 -0.010 0.000 2.406 54 I HA -0.217 3.955 4.170 0.003 0.000 0.249 54 I C 2.714 178.827 176.117 -0.007 0.000 1.122 54 I CA 1.307 62.601 61.300 -0.010 0.000 1.431 54 I CB -0.214 37.780 38.000 -0.009 0.000 1.087 54 I HN 0.296 nan 8.210 nan 0.000 0.424 55 S N -0.326 115.371 115.700 -0.005 0.000 2.387 55 S HA -0.137 4.335 4.470 0.003 0.000 0.226 55 S C 1.943 176.542 174.600 -0.001 0.000 1.026 55 S CA 1.570 59.769 58.200 -0.003 0.000 0.972 55 S CB -0.657 62.542 63.200 -0.002 0.000 0.814 55 S HN 0.314 nan 8.310 nan 0.000 0.477 56 T N 2.139 116.693 114.554 -0.001 0.000 2.857 56 T HA 0.103 4.455 4.350 0.003 0.000 0.266 56 T C 1.705 176.406 174.700 0.002 0.000 1.048 56 T CA 1.344 63.445 62.100 0.002 0.000 1.139 56 T CB -0.362 68.507 68.868 0.002 0.000 0.874 56 T HN 0.451 nan 8.240 nan 0.000 0.455 57 M N 0.885 120.484 119.600 -0.002 0.000 2.117 57 M HA -0.095 4.387 4.480 0.003 0.000 0.262 57 M C 2.105 178.405 176.300 -0.000 0.000 1.065 57 M CA 1.564 56.862 55.300 -0.003 0.000 1.114 57 M CB -0.235 32.358 32.600 -0.011 0.000 1.361 57 M HN 0.078 nan 8.290 nan 0.000 0.408 58 V N 0.778 120.690 119.914 -0.002 0.000 2.358 58 V HA -0.273 3.849 4.120 0.003 0.000 0.246 58 V C 2.400 178.493 176.094 -0.001 0.000 1.047 58 V CA 1.514 63.812 62.300 -0.002 0.000 1.035 58 V CB -0.661 31.160 31.823 -0.004 0.000 0.658 58 V HN 0.559 nan 8.190 nan 0.000 0.452 59 L N 0.335 121.559 121.223 0.001 0.000 1.994 59 L HA -0.122 4.220 4.340 0.003 0.000 0.208 59 L C 2.425 179.297 176.870 0.004 0.000 1.071 59 L CA 2.268 57.109 54.840 0.002 0.000 0.745 59 L CB -0.962 41.099 42.059 0.004 0.000 0.892 59 L HN 0.446 nan 8.230 nan 0.000 0.431 60 G N -1.324 107.481 108.800 0.008 0.000 2.422 60 G HA2 -0.262 3.700 3.960 0.003 0.000 0.218 60 G HA3 -0.262 3.700 3.960 0.003 0.000 0.218 60 G C 1.407 176.314 174.900 0.011 0.000 1.146 60 G CA 0.398 45.506 45.100 0.013 0.000 0.769 60 G HN 0.469 nan 8.290 nan 0.000 0.547 61 Q N 0.018 119.823 119.800 0.008 0.000 2.119 61 Q HA 0.073 4.414 4.340 0.003 0.000 0.201 61 Q C 3.028 179.023 176.000 -0.009 0.000 0.972 61 Q CA 1.004 56.809 55.803 0.004 0.000 0.847 61 Q CB -0.207 28.533 28.738 0.003 0.000 0.903 61 Q HN 0.471 nan 8.270 nan 0.000 0.433 62 A N 0.357 123.171 122.820 -0.010 0.000 1.908 62 A HA -0.157 4.165 4.320 0.003 0.000 0.218 62 A C 2.307 179.874 177.584 -0.028 0.000 1.181 62 A CA 1.386 53.411 52.037 -0.018 0.000 0.627 62 A CB -0.750 18.243 19.000 -0.011 0.000 0.818 62 A HN 0.217 nan 8.150 nan 0.000 0.445 63 V N -0.227 119.676 119.914 -0.018 0.000 2.343 63 V HA -0.246 3.876 4.120 0.003 0.000 0.247 63 V C 2.941 179.012 176.094 -0.039 0.000 1.051 63 V CA 1.922 64.209 62.300 -0.021 0.000 1.036 63 V CB -1.082 30.739 31.823 -0.004 0.000 0.654 63 V HN 0.611 nan 8.190 nan 0.000 0.451 64 A N -0.382 122.421 122.820 -0.029 0.000 2.168 64 A HA -0.156 4.165 4.320 0.003 0.000 0.215 64 A C 2.096 179.643 177.584 -0.061 0.000 1.152 64 A CA 1.512 53.529 52.037 -0.034 0.000 0.716 64 A CB -0.366 18.629 19.000 -0.009 0.000 0.794 64 A HN 0.574 nan 8.150 nan 0.000 0.465 65 E N 0.521 120.677 120.200 -0.074 0.000 2.371 65 E HA -0.091 4.260 4.350 0.003 0.000 0.194 65 E C 2.033 178.526 176.600 -0.177 0.000 1.012 65 E CA 1.156 57.500 56.400 -0.093 0.000 0.860 65 E CB -0.266 29.394 29.700 -0.068 0.000 0.811 65 E HN 0.638 nan 8.360 nan 0.000 0.502 66 S N -0.698 114.854 115.700 -0.246 0.000 2.368 66 S HA -0.225 4.247 4.470 0.003 0.000 0.225 66 S C 2.177 176.217 174.600 -0.934 0.000 1.030 66 S CA 1.769 59.665 58.200 -0.506 0.000 0.999 66 S CB -1.286 61.655 63.200 -0.431 0.000 0.844 66 S HN 0.427 nan 8.310 nan 0.000 0.459 67 T N -1.432 112.764 114.554 -0.597 0.000 2.995 67 T HA 0.193 4.545 4.350 0.003 0.000 0.269 67 T C 1.949 176.538 174.700 -0.185 0.000 1.091 67 T CA 0.965 62.829 62.100 -0.393 0.000 1.128 67 T CB -1.014 67.813 68.868 -0.069 0.000 0.891 67 T HN 0.485 nan 8.240 nan 0.000 0.492 68 G N 1.944 110.644 108.800 -0.168 0.000 2.402 68 G HA2 -0.042 3.920 3.960 0.003 0.000 0.216 68 G HA3 -0.042 3.920 3.960 0.003 0.000 0.216 68 G C 1.450 176.307 174.900 -0.072 0.000 1.162 68 G CA 0.613 45.664 45.100 -0.083 0.000 0.777 68 G HN 0.456 nan 8.290 nan 0.000 0.539 69 I N 0.279 120.765 120.570 -0.141 0.000 2.315 69 I HA -0.074 4.098 4.170 0.003 0.000 0.248 69 I C 2.496 178.645 176.117 0.054 0.000 1.117 69 I CA 0.552 61.812 61.300 -0.066 0.000 1.404 69 I CB -1.240 36.703 38.000 -0.095 0.000 1.071 69 I HN 0.136 nan 8.210 nan 0.000 0.419 70 Y N 1.260 121.567 120.300 0.012 0.000 2.145 70 Y HA -0.139 4.413 4.550 0.003 0.000 0.286 70 Y C 3.015 178.923 175.900 0.014 0.000 1.145 70 Y CA 0.815 58.922 58.100 0.012 0.000 1.148 70 Y CB -1.450 37.017 38.460 0.010 0.000 0.981 70 Y HN 0.093 nan 8.280 nan 0.000 0.507 71 S N 0.035 115.836 115.700 0.169 0.000 2.368 71 S HA -0.157 4.315 4.470 0.003 0.000 0.225 71 S C 2.107 176.754 174.600 0.077 0.000 1.030 71 S CA 1.190 59.451 58.200 0.101 0.000 0.999 71 S CB -0.690 62.551 63.200 0.068 0.000 0.844 71 S HN 0.345 nan 8.310 nan 0.000 0.459 72 L N 1.650 122.913 121.223 0.066 0.000 2.083 72 L HA -0.022 4.320 4.340 0.003 0.000 0.209 72 L C 2.093 179.005 176.870 0.071 0.000 1.083 72 L CA 1.554 56.429 54.840 0.058 0.000 0.752 72 L CB -0.620 41.465 42.059 0.044 0.000 0.899 72 L HN 0.126 nan 8.230 nan 0.000 0.433 73 V N -0.462 119.503 119.914 0.085 0.000 2.379 73 V HA -0.229 3.892 4.120 0.003 0.000 0.245 73 V C 2.481 178.613 176.094 0.063 0.000 1.044 73 V CA 1.326 63.673 62.300 0.079 0.000 1.036 73 V CB -0.462 31.417 31.823 0.093 0.000 0.664 73 V HN 0.347 nan 8.190 nan 0.000 0.453 74 I N 0.687 121.296 120.570 0.065 0.000 2.286 74 I HA -0.184 3.987 4.170 0.003 0.000 0.248 74 I C 2.649 178.791 176.117 0.042 0.000 1.115 74 I CA 1.911 63.238 61.300 0.045 0.000 1.392 74 I CB -1.542 36.489 38.000 0.051 0.000 1.065 74 I HN 0.307 nan 8.210 nan 0.000 0.418 75 A N 0.605 123.454 122.820 0.050 0.000 1.930 75 A HA -0.105 4.216 4.320 0.003 0.000 0.217 75 A C 2.357 179.965 177.584 0.041 0.000 1.175 75 A CA 1.054 53.114 52.037 0.040 0.000 0.627 75 A CB -0.678 18.346 19.000 0.040 0.000 0.815 75 A HN 0.396 nan 8.150 nan 0.000 0.443 76 L N -0.762 120.507 121.223 0.077 0.000 2.217 76 L HA -0.056 4.285 4.340 0.003 0.000 0.211 76 L C 2.308 179.254 176.870 0.127 0.000 1.107 76 L CA 0.594 55.521 54.840 0.145 0.000 0.783 76 L CB -0.357 41.804 42.059 0.170 0.000 0.919 76 L HN 0.364 nan 8.230 nan 0.000 0.442 77 I N -0.296 120.311 120.570 0.062 0.000 2.202 77 I HA -0.292 3.880 4.170 0.003 0.000 0.242 77 I C 2.325 178.437 176.117 -0.009 0.000 1.091 77 I CA 1.288 62.602 61.300 0.023 0.000 1.368 77 I CB -0.108 37.883 38.000 -0.015 0.000 1.058 77 I HN 0.183 nan 8.210 nan 0.000 0.410 78 L N 0.050 121.265 121.223 -0.012 0.000 2.131 78 L HA -0.206 4.136 4.340 0.003 0.000 0.210 78 L C 2.339 179.182 176.870 -0.045 0.000 1.092 78 L CA 1.158 55.991 54.840 -0.012 0.000 0.759 78 L CB -0.343 41.734 42.059 0.030 0.000 0.903 78 L HN 0.293 nan 8.230 nan 0.000 0.435 79 L N -2.396 118.764 121.223 -0.105 0.000 2.202 79 L HA -0.099 4.243 4.340 0.003 0.000 0.205 79 L C 1.603 178.249 176.870 -0.374 0.000 1.083 79 L CA 1.192 55.849 54.840 -0.303 0.000 0.790 79 L CB -0.138 41.608 42.059 -0.523 0.000 0.942 79 L HN 0.250 nan 8.230 nan 0.000 0.452 80 Y N -1.467 118.833 120.300 0.001 0.000 2.448 80 Y HA 0.397 4.947 4.550 0.000 0.000 0.257 80 Y C 1.016 176.910 175.900 -0.011 0.000 1.089 80 Y CA -0.039 58.059 58.100 -0.002 0.000 1.245 80 Y CB 0.880 39.339 38.460 -0.001 0.000 1.282 80 Y HN -0.007 nan 8.280 nan 0.000 0.529 81 A N 0.477 123.359 122.820 0.103 0.000 3.106 81 A HA 0.143 4.464 4.320 0.003 0.000 0.227 81 A C -0.668 176.903 177.584 -0.023 0.000 0.920 81 A CA -0.512 51.549 52.037 0.041 0.000 1.088 81 A CB -0.366 18.655 19.000 0.034 0.000 1.233 81 A HN 0.195 nan 8.150 nan 0.000 0.503 82 N N 1.745 120.430 118.700 -0.026 0.000 2.411 82 N HA 0.069 4.811 4.740 0.003 0.000 0.265 82 N C -1.751 173.681 175.510 -0.130 0.000 1.266 82 N CA -0.392 52.614 53.050 -0.075 0.000 0.889 82 N CB 1.252 39.736 38.487 -0.005 0.000 1.069 82 N HN 0.159 nan 8.380 nan 0.000 0.476 83 P HA 0.115 nan 4.420 nan 0.000 0.255 83 P C 0.551 177.685 177.300 -0.276 0.000 1.248 83 P CA 0.526 63.434 63.100 -0.321 0.000 0.807 83 P CB 0.095 31.525 31.700 -0.449 0.000 1.150 84 F N 0.053 120.008 119.950 0.009 0.000 2.317 84 F HA -0.066 4.462 4.527 0.002 0.000 0.293 84 F C 2.373 178.179 175.800 0.011 0.000 1.085 84 F CA 0.381 58.386 58.000 0.009 0.000 1.390 84 F CB -0.821 38.184 39.000 0.008 0.000 1.077 84 F HN -0.281 nan 8.300 nan 0.000 0.517 85 V N -1.319 118.699 119.914 0.174 0.000 2.469 85 V HA -0.134 3.988 4.120 0.003 0.000 0.251 85 V C 2.166 178.306 176.094 0.076 0.000 1.064 85 V CA 2.106 64.471 62.300 0.109 0.000 1.066 85 V CB -1.753 30.114 31.823 0.074 0.000 0.667 85 V HN 0.325 nan 8.190 nan 0.000 0.461 86 G N 0.077 108.911 108.800 0.057 0.000 2.511 86 G HA2 0.009 3.970 3.960 0.003 0.000 0.217 86 G HA3 0.009 3.970 3.960 0.003 0.000 0.217 86 G C 1.472 176.400 174.900 0.047 0.000 1.133 86 G CA 0.687 45.811 45.100 0.039 0.000 0.792 86 G HN 0.547 nan 8.290 nan 0.000 0.539 87 L N 0.139 121.405 121.223 0.072 0.000 2.492 87 L HA 0.202 4.544 4.340 0.003 0.000 0.223 87 L C 0.280 177.188 176.870 0.064 0.000 1.132 87 L CA -0.435 54.449 54.840 0.074 0.000 0.850 87 L CB -0.159 41.968 42.059 0.113 0.000 0.966 87 L HN 0.054 nan 8.230 nan 0.000 0.454 88 L N 1.356 122.619 121.223 0.066 0.000 2.369 88 L HA 0.343 4.685 4.340 0.003 0.000 0.279 88 L C 1.052 177.943 176.870 0.036 0.000 1.108 88 L CA 0.633 55.503 54.840 0.051 0.000 0.852 88 L CB -0.501 41.593 42.059 0.058 0.000 1.169 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 3.962 3.960 0.003 0.000 0.244 89 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 89 G CA 0.000 45.112 45.100 0.020 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925