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_e DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.127 0.000 0.988 1 M CB 0.000 32.473 32.600 -0.211 0.000 1.302 2 D N 2.942 123.361 120.400 0.032 0.000 2.348 2 D HA 0.340 4.980 4.640 -0.000 0.000 0.249 2 D C 0.730 177.084 176.300 0.090 0.000 1.110 2 D CA -0.674 53.364 54.000 0.064 0.000 0.967 2 D CB 0.897 41.746 40.800 0.083 0.000 1.139 2 D HN 0.698 nan 8.370 nan 0.000 0.466 3 M N 0.912 120.553 119.600 0.069 0.000 2.229 3 M HA 0.033 4.513 4.480 -0.000 0.000 0.264 3 M C 1.343 177.694 176.300 0.085 0.000 1.063 3 M CA 1.118 56.458 55.300 0.066 0.000 1.114 3 M CB -0.692 31.935 32.600 0.045 0.000 1.387 3 M HN 0.602 nan 8.290 nan 0.000 0.420 4 L N -0.632 120.644 121.223 0.088 0.000 2.093 4 L HA -0.071 4.268 4.340 -0.000 0.000 0.208 4 L C 2.113 179.043 176.870 0.101 0.000 1.085 4 L CA 1.826 56.708 54.840 0.069 0.000 0.755 4 L CB -1.088 40.995 42.059 0.040 0.000 0.904 4 L HN 0.429 nan 8.230 nan 0.000 0.435 5 F N -0.364 119.586 119.950 -0.000 0.000 2.146 5 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 5 F C 2.321 178.117 175.800 -0.005 0.000 1.096 5 F CA 1.155 59.153 58.000 -0.004 0.000 1.275 5 F CB -0.052 38.945 39.000 -0.005 0.000 1.008 5 F HN 0.187 nan 8.300 nan 0.000 0.480 6 A N 0.283 123.270 122.820 0.279 0.000 1.877 6 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 6 A C 2.130 179.784 177.584 0.118 0.000 1.186 6 A CA 1.832 53.961 52.037 0.153 0.000 0.620 6 A CB -0.654 18.392 19.000 0.076 0.000 0.822 6 A HN 0.382 nan 8.150 nan 0.000 0.443 7 K N -0.963 119.495 120.400 0.097 0.000 2.097 7 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 7 K C 2.111 178.745 176.600 0.055 0.000 1.049 7 K CA 1.678 58.007 56.287 0.069 0.000 0.933 7 K CB -0.375 32.157 32.500 0.053 0.000 0.717 7 K HN 0.474 nan 8.250 nan 0.000 0.442 8 T N 0.902 115.486 114.554 0.049 0.000 2.708 8 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 8 T C 1.958 176.669 174.700 0.019 0.000 1.037 8 T CA 1.650 63.750 62.100 0.000 0.000 1.146 8 T CB -0.148 68.664 68.868 -0.094 0.000 0.865 8 T HN 0.235 nan 8.240 nan 0.000 0.435 9 V N -0.168 119.792 119.914 0.077 0.000 2.788 9 V HA 0.065 4.185 4.120 -0.000 0.000 0.251 9 V C 2.263 178.370 176.094 0.021 0.000 1.068 9 V CA 0.880 63.219 62.300 0.066 0.000 1.090 9 V CB -0.705 31.197 31.823 0.132 0.000 0.710 9 V HN 0.286 nan 8.190 nan 0.000 0.467 10 V N 0.333 120.259 119.914 0.021 0.000 2.358 10 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 10 V C 2.558 178.671 176.094 0.030 0.000 1.047 10 V CA 2.467 64.759 62.300 -0.014 0.000 1.035 10 V CB -0.279 31.552 31.823 0.013 0.000 0.658 10 V HN 0.538 nan 8.190 nan 0.000 0.452 11 L N -0.383 120.867 121.223 0.046 0.000 2.109 11 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 11 L C 2.700 179.582 176.870 0.020 0.000 1.086 11 L CA 1.311 56.177 54.840 0.044 0.000 0.760 11 L CB -0.775 41.300 42.059 0.027 0.000 0.910 11 L HN 0.341 nan 8.230 nan 0.000 0.437 12 A N 0.313 123.137 122.820 0.007 0.000 1.908 12 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 12 A C 2.515 180.099 177.584 -0.000 0.000 1.181 12 A CA 1.813 53.849 52.037 -0.003 0.000 0.627 12 A CB -0.687 18.308 19.000 -0.009 0.000 0.818 12 A HN 0.394 nan 8.150 nan 0.000 0.445 13 A N -0.855 121.963 122.820 -0.004 0.000 1.969 13 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 13 A C 2.397 179.988 177.584 0.012 0.000 1.169 13 A CA 1.926 53.955 52.037 -0.014 0.000 0.635 13 A CB -0.685 18.281 19.000 -0.057 0.000 0.810 13 A HN 0.438 nan 8.150 nan 0.000 0.445 14 S N -0.334 115.391 115.700 0.042 0.000 2.383 14 S HA 0.038 4.508 4.470 -0.000 0.000 0.227 14 S C 2.279 176.904 174.600 0.043 0.000 1.026 14 S CA 0.978 59.230 58.200 0.087 0.000 0.981 14 S CB -0.328 62.951 63.200 0.131 0.000 0.818 14 S HN 0.774 nan 8.310 nan 0.000 0.472 15 A N 1.081 123.911 122.820 0.016 0.000 1.873 15 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 15 A C 2.309 179.895 177.584 0.004 0.000 1.186 15 A CA 1.396 53.431 52.037 -0.002 0.000 0.616 15 A CB -0.881 18.112 19.000 -0.012 0.000 0.823 15 A HN 0.335 nan 8.150 nan 0.000 0.442 16 V N -0.057 119.861 119.914 0.007 0.000 2.343 16 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 16 V C 2.807 178.911 176.094 0.016 0.000 1.051 16 V CA 1.987 64.292 62.300 0.008 0.000 1.036 16 V CB -1.377 30.449 31.823 0.004 0.000 0.654 16 V HN 0.618 nan 8.190 nan 0.000 0.451 17 G N -0.581 108.235 108.800 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 1.750 176.674 174.900 0.040 0.000 1.146 17 G CA 1.030 46.154 45.100 0.040 0.000 0.769 17 G HN 0.603 nan 8.290 nan 0.000 0.547 18 A N 0.865 123.705 122.820 0.035 0.000 1.898 18 A HA 0.209 4.529 4.320 -0.000 0.000 0.216 18 A C 2.712 180.309 177.584 0.023 0.000 1.181 18 A CA 1.978 54.032 52.037 0.028 0.000 0.620 18 A CB -1.040 17.968 19.000 0.013 0.000 0.819 18 A HN 0.498 nan 8.150 nan 0.000 0.442 19 G N -1.084 107.725 108.800 0.016 0.000 2.422 19 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 19 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 19 G C 1.546 176.456 174.900 0.017 0.000 1.146 19 G CA 1.654 46.762 45.100 0.014 0.000 0.769 19 G HN 0.429 nan 8.290 nan 0.000 0.547 20 T N 1.542 116.108 114.554 0.019 0.000 2.821 20 T HA 0.060 4.410 4.350 -0.000 0.000 0.267 20 T C 2.803 177.519 174.700 0.025 0.000 1.046 20 T CA 1.336 63.448 62.100 0.020 0.000 1.139 20 T CB -0.300 68.580 68.868 0.020 0.000 0.871 20 T HN 0.364 nan 8.240 nan 0.000 0.454 21 A N 1.764 124.603 122.820 0.032 0.000 1.972 21 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 21 A C 2.151 179.757 177.584 0.036 0.000 1.169 21 A CA 1.168 53.228 52.037 0.039 0.000 0.635 21 A CB -0.517 18.511 19.000 0.047 0.000 0.810 21 A HN 0.311 nan 8.150 nan 0.000 0.446 22 M N -0.300 119.318 119.600 0.030 0.000 2.549 22 M HA 0.056 4.536 4.480 -0.000 0.000 0.260 22 M C 1.719 178.031 176.300 0.020 0.000 1.076 22 M CA 0.609 55.924 55.300 0.025 0.000 1.090 22 M CB -1.197 31.417 32.600 0.022 0.000 1.418 22 M HN 0.430 nan 8.290 nan 0.000 0.486 23 I N 0.228 120.810 120.570 0.020 0.000 2.567 23 I HA -0.236 3.934 4.170 -0.000 0.000 0.257 23 I C 2.368 178.494 176.117 0.015 0.000 1.184 23 I CA 0.789 62.098 61.300 0.016 0.000 1.451 23 I CB -0.540 37.470 38.000 0.015 0.000 1.089 23 I HN 0.210 nan 8.210 nan 0.000 0.441 24 A N 1.018 123.850 122.820 0.019 0.000 2.070 24 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 24 A C 2.413 180.001 177.584 0.007 0.000 1.159 24 A CA 1.577 53.625 52.037 0.017 0.000 0.656 24 A CB -1.186 17.831 19.000 0.028 0.000 0.800 24 A HN 0.469 nan 8.150 nan 0.000 0.453 25 G N 0.150 108.953 108.800 0.006 0.000 2.479 25 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 25 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 25 G C 1.395 176.295 174.900 0.000 0.000 1.115 25 G CA 0.994 46.094 45.100 0.000 0.000 0.757 25 G HN 0.534 nan 8.290 nan 0.000 0.560 26 I N 1.217 121.790 120.570 0.004 0.000 2.151 26 I HA -0.179 3.991 4.170 -0.000 0.000 0.243 26 I C 3.073 179.191 176.117 0.002 0.000 1.080 26 I CA 1.146 62.449 61.300 0.004 0.000 1.339 26 I CB -0.560 37.443 38.000 0.005 0.000 1.039 26 I HN 0.254 nan 8.210 nan 0.000 0.409 27 G N 1.635 110.434 108.800 -0.001 0.000 2.511 27 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 27 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 27 G C -0.569 174.328 174.900 -0.006 0.000 1.218 27 G CA 0.878 45.975 45.100 -0.005 0.000 0.788 27 G HN 0.299 nan 8.290 nan 0.000 0.560 28 P HA -0.043 nan 4.420 nan 0.000 0.218 28 P C 2.065 179.366 177.300 0.001 0.000 1.148 28 P CA 1.665 64.758 63.100 -0.013 0.000 0.822 28 P CB -0.440 31.243 31.700 -0.028 0.000 0.784 29 G N -0.311 108.490 108.800 0.003 0.000 2.421 29 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 29 G HA3 -0.230 3.730 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 0.806 45.911 45.100 0.010 0.000 0.775 29 G HN 0.157 nan 8.290 nan 0.000 0.543 30 V N 1.454 121.381 119.914 0.021 0.000 2.244 30 V HA -0.033 4.087 4.120 -0.000 0.000 0.244 30 V C 3.162 179.290 176.094 0.056 0.000 1.042 30 V CA 2.104 64.423 62.300 0.032 0.000 1.006 30 V CB -1.166 30.666 31.823 0.015 0.000 0.641 30 V HN 0.431 nan 8.190 nan 0.000 0.446 31 G N -1.082 107.741 108.800 0.039 0.000 2.421 31 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 31 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 31 G C 1.509 176.471 174.900 0.104 0.000 1.171 31 G CA 0.831 45.965 45.100 0.058 0.000 0.775 31 G HN 0.562 nan 8.290 nan 0.000 0.543 32 Q N -0.001 119.836 119.800 0.062 0.000 2.167 32 Q HA 0.030 4.370 4.340 -0.000 0.000 0.202 32 Q C 2.811 178.843 176.000 0.053 0.000 0.970 32 Q CA 0.828 56.662 55.803 0.051 0.000 0.855 32 Q CB -0.262 28.489 28.738 0.022 0.000 0.911 32 Q HN 0.456 nan 8.270 nan 0.000 0.438 33 G N 0.194 109.030 108.800 0.061 0.000 2.418 33 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 33 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 33 G C 1.176 176.112 174.900 0.060 0.000 1.158 33 G CA 0.737 45.866 45.100 0.049 0.000 0.771 33 G HN 0.387 nan 8.290 nan 0.000 0.545 34 Y N 1.967 122.264 120.300 -0.005 0.000 2.145 34 Y HA 0.018 4.568 4.550 -0.000 0.000 0.286 34 Y C 2.906 178.803 175.900 -0.004 0.000 1.145 34 Y CA 1.536 59.633 58.100 -0.004 0.000 1.148 34 Y CB -0.385 38.073 38.460 -0.004 0.000 0.981 34 Y HN 0.238 nan 8.280 nan 0.000 0.507 35 A N 0.564 123.416 122.820 0.054 0.000 1.933 35 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 35 A C 2.392 179.915 177.584 -0.101 0.000 1.175 35 A CA 1.865 53.885 52.037 -0.029 0.000 0.628 35 A CB -1.472 17.562 19.000 0.057 0.000 0.814 35 A HN 0.635 nan 8.150 nan 0.000 0.444 36 A N -0.514 122.265 122.820 -0.068 0.000 1.930 36 A HA 0.154 4.474 4.320 -0.000 0.000 0.217 36 A C 2.390 179.912 177.584 -0.103 0.000 1.175 36 A CA 1.816 53.814 52.037 -0.064 0.000 0.627 36 A CB -1.297 17.683 19.000 -0.034 0.000 0.815 36 A HN 0.701 nan 8.150 nan 0.000 0.443 37 G N -0.194 108.514 108.800 -0.153 0.000 2.418 37 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 37 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 37 G C 1.576 176.353 174.900 -0.206 0.000 1.158 37 G CA 0.993 45.991 45.100 -0.171 0.000 0.771 37 G HN 0.404 nan 8.290 nan 0.000 0.545 38 K N 0.975 121.192 120.400 -0.305 0.000 2.155 38 K HA 0.133 4.453 4.320 -0.000 0.000 0.203 38 K C 2.783 179.303 176.600 -0.133 0.000 1.052 38 K CA 1.027 57.166 56.287 -0.247 0.000 0.948 38 K CB -0.617 31.701 32.500 -0.304 0.000 0.728 38 K HN 0.275 nan 8.250 nan 0.000 0.448 39 A N 1.113 123.867 122.820 -0.110 0.000 1.930 39 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 39 A C 2.495 180.045 177.584 -0.057 0.000 1.175 39 A CA 1.279 53.276 52.037 -0.066 0.000 0.627 39 A CB -0.575 18.394 19.000 -0.051 0.000 0.815 39 A HN 0.041 nan 8.150 nan 0.000 0.443 40 V N 0.077 119.953 119.914 -0.064 0.000 2.295 40 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 40 V C 2.531 178.597 176.094 -0.047 0.000 1.049 40 V CA 2.321 64.591 62.300 -0.050 0.000 1.024 40 V CB -0.645 31.148 31.823 -0.050 0.000 0.648 40 V HN 0.791 nan 8.190 nan 0.000 0.447 41 E N -0.283 119.881 120.200 -0.060 0.000 2.153 41 E HA -0.188 4.162 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 1.481 57.851 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 0.569 nan 8.360 nan 0.000 0.466 42 S N -0.212 115.463 115.700 -0.042 0.000 2.406 42 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 42 S C 2.015 176.601 174.600 -0.024 0.000 1.030 42 S CA 0.854 59.035 58.200 -0.031 0.000 0.958 42 S CB 0.296 63.477 63.200 -0.032 0.000 0.811 42 S HN 0.419 nan 8.310 nan 0.000 0.489 43 V N 0.225 120.124 119.914 -0.025 0.000 2.809 43 V HA 0.133 4.253 4.120 -0.000 0.000 0.256 43 V C 2.163 178.247 176.094 -0.017 0.000 1.080 43 V CA 1.219 63.507 62.300 -0.019 0.000 1.102 43 V CB -1.268 30.544 31.823 -0.019 0.000 0.705 43 V HN 0.366 nan 8.190 nan 0.000 0.475 44 A N 1.210 124.018 122.820 -0.019 0.000 1.873 44 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 44 A C 2.448 180.024 177.584 -0.013 0.000 1.186 44 A CA 1.736 53.764 52.037 -0.016 0.000 0.616 44 A CB -0.460 18.530 19.000 -0.018 0.000 0.823 44 A HN 0.557 nan 8.150 nan 0.000 0.442 45 R N -0.557 119.934 120.500 -0.014 0.000 2.119 45 R HA 0.016 4.356 4.340 -0.000 0.000 0.222 45 R C 0.134 176.428 176.300 -0.010 0.000 1.088 45 R CA 1.093 57.186 56.100 -0.011 0.000 0.984 45 R CB -0.009 30.284 30.300 -0.012 0.000 0.884 45 R HN 0.571 nan 8.270 nan 0.000 0.447 46 Q N -0.082 119.712 119.800 -0.011 0.000 3.075 46 Q HA 0.206 4.546 4.340 -0.000 0.000 0.318 46 Q C -2.352 173.643 176.000 -0.009 0.000 0.907 46 Q CA -1.605 54.193 55.803 -0.009 0.000 0.882 46 Q CB 1.709 30.441 28.738 -0.008 0.000 1.386 46 Q HN 0.016 nan 8.270 nan 0.000 0.408 47 P HA -0.231 nan 4.420 nan 0.000 0.218 47 P C 0.577 177.872 177.300 -0.007 0.000 1.146 47 P CA 1.481 64.576 63.100 -0.008 0.000 0.813 47 P CB 0.389 32.085 31.700 -0.007 0.000 0.778 48 E N 0.256 120.452 120.200 -0.006 0.000 2.110 48 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 48 E C 1.830 178.426 176.600 -0.005 0.000 0.988 48 E CA 1.365 57.762 56.400 -0.005 0.000 0.804 48 E CB -1.252 28.446 29.700 -0.004 0.000 0.745 48 E HN 0.185 nan 8.360 nan 0.000 0.458 49 A N 0.994 123.810 122.820 -0.006 0.000 2.327 49 A HA 0.055 4.375 4.320 -0.000 0.000 0.228 49 A C 1.701 179.281 177.584 -0.007 0.000 1.275 49 A CA 0.173 52.207 52.037 -0.006 0.000 0.875 49 A CB -0.513 18.484 19.000 -0.006 0.000 0.925 49 A HN 0.120 nan 8.150 nan 0.000 0.493 50 K N 0.146 120.541 120.400 -0.008 0.000 2.063 50 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 50 K C 1.984 178.579 176.600 -0.008 0.000 1.048 50 K CA 1.635 57.917 56.287 -0.009 0.000 0.928 50 K CB -0.447 32.048 32.500 -0.009 0.000 0.713 50 K HN 0.420 nan 8.250 nan 0.000 0.442 51 G N 1.042 109.838 108.800 -0.006 0.000 2.459 51 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 51 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 51 G C 1.081 175.978 174.900 -0.005 0.000 1.183 51 G CA 1.240 46.337 45.100 -0.005 0.000 0.776 51 G HN 0.338 nan 8.290 nan 0.000 0.552 52 D N 0.334 120.732 120.400 -0.004 0.000 2.144 52 D HA -0.031 4.609 4.640 -0.000 0.000 0.200 52 D C 2.547 178.844 176.300 -0.005 0.000 0.978 52 D CA 0.331 54.329 54.000 -0.004 0.000 0.833 52 D CB -0.120 40.678 40.800 -0.003 0.000 0.961 52 D HN 0.370 nan 8.370 nan 0.000 0.470 53 I N 0.413 120.978 120.570 -0.008 0.000 2.202 53 I HA -0.213 3.957 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 0.817 62.110 61.300 -0.011 0.000 1.368 53 I CB -0.014 37.977 38.000 -0.015 0.000 1.058 53 I HN -0.039 nan 8.210 nan 0.000 0.410 54 I N 0.104 120.668 120.570 -0.010 0.000 2.406 54 I HA -0.221 3.949 4.170 -0.000 0.000 0.249 54 I C 2.717 178.830 176.117 -0.007 0.000 1.122 54 I CA 1.330 62.624 61.300 -0.010 0.000 1.431 54 I CB -0.219 37.775 38.000 -0.009 0.000 1.087 54 I HN 0.296 nan 8.210 nan 0.000 0.424 55 S N -0.308 115.390 115.700 -0.005 0.000 2.387 55 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 55 S C 1.947 176.546 174.600 -0.001 0.000 1.026 55 S CA 1.573 59.771 58.200 -0.003 0.000 0.972 55 S CB -0.668 62.531 63.200 -0.002 0.000 0.814 55 S HN 0.317 nan 8.310 nan 0.000 0.477 56 T N 2.180 116.733 114.554 -0.001 0.000 2.857 56 T HA 0.089 4.439 4.350 -0.000 0.000 0.266 56 T C 1.715 176.416 174.700 0.002 0.000 1.048 56 T CA 1.371 63.472 62.100 0.001 0.000 1.139 56 T CB -0.375 68.494 68.868 0.002 0.000 0.874 56 T HN 0.441 nan 8.240 nan 0.000 0.455 57 M N 0.898 120.496 119.600 -0.002 0.000 2.086 57 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 57 M C 2.125 178.425 176.300 -0.000 0.000 1.067 57 M CA 1.594 56.892 55.300 -0.003 0.000 1.116 57 M CB -0.252 32.340 32.600 -0.012 0.000 1.348 57 M HN 0.083 nan 8.290 nan 0.000 0.407 58 V N 0.730 120.643 119.914 -0.002 0.000 2.358 58 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 58 V C 2.395 178.489 176.094 -0.001 0.000 1.047 58 V CA 1.529 63.827 62.300 -0.002 0.000 1.035 58 V CB -0.666 31.155 31.823 -0.004 0.000 0.658 58 V HN 0.559 nan 8.190 nan 0.000 0.452 59 L N 0.345 121.569 121.223 0.001 0.000 1.994 59 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 59 L C 2.401 179.273 176.870 0.004 0.000 1.071 59 L CA 2.270 57.111 54.840 0.002 0.000 0.745 59 L CB -0.931 41.131 42.059 0.004 0.000 0.892 59 L HN 0.452 nan 8.230 nan 0.000 0.431 60 G N -1.423 107.381 108.800 0.008 0.000 2.422 60 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 60 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 60 G C 1.409 176.316 174.900 0.011 0.000 1.140 60 G CA 0.299 45.407 45.100 0.013 0.000 0.775 60 G HN 0.458 nan 8.290 nan 0.000 0.545 61 Q N 0.003 119.808 119.800 0.008 0.000 2.123 61 Q HA 0.081 4.421 4.340 -0.000 0.000 0.199 61 Q C 3.018 179.013 176.000 -0.009 0.000 0.966 61 Q CA 0.974 56.779 55.803 0.004 0.000 0.845 61 Q CB -0.189 28.551 28.738 0.003 0.000 0.907 61 Q HN 0.467 nan 8.270 nan 0.000 0.439 62 A N 0.329 123.143 122.820 -0.010 0.000 1.902 62 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 62 A C 2.294 179.861 177.584 -0.028 0.000 1.181 62 A CA 1.354 53.380 52.037 -0.018 0.000 0.623 62 A CB -0.721 18.272 19.000 -0.011 0.000 0.818 62 A HN 0.217 nan 8.150 nan 0.000 0.443 63 V N -0.257 119.646 119.914 -0.018 0.000 2.343 63 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 63 V C 2.957 179.027 176.094 -0.039 0.000 1.051 63 V CA 1.905 64.193 62.300 -0.021 0.000 1.036 63 V CB -1.058 30.763 31.823 -0.004 0.000 0.654 63 V HN 0.610 nan 8.190 nan 0.000 0.451 64 A N -0.350 122.452 122.820 -0.029 0.000 2.119 64 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 64 A C 2.105 179.652 177.584 -0.063 0.000 1.153 64 A CA 1.554 53.570 52.037 -0.034 0.000 0.692 64 A CB -0.368 18.626 19.000 -0.010 0.000 0.799 64 A HN 0.572 nan 8.150 nan 0.000 0.458 65 E N 0.594 120.750 120.200 -0.074 0.000 2.285 65 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 65 E C 2.042 178.536 176.600 -0.178 0.000 0.997 65 E CA 1.201 57.545 56.400 -0.093 0.000 0.845 65 E CB -0.286 29.374 29.700 -0.067 0.000 0.782 65 E HN 0.647 nan 8.360 nan 0.000 0.491 66 S N -0.646 114.907 115.700 -0.245 0.000 2.370 66 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 66 S C 2.179 176.215 174.600 -0.940 0.000 1.033 66 S CA 1.866 59.763 58.200 -0.505 0.000 1.011 66 S CB -1.338 61.606 63.200 -0.427 0.000 0.852 66 S HN 0.437 nan 8.310 nan 0.000 0.457 67 T N -1.429 112.758 114.554 -0.612 0.000 2.995 67 T HA 0.188 4.538 4.350 -0.000 0.000 0.269 67 T C 1.956 176.543 174.700 -0.188 0.000 1.091 67 T CA 0.986 62.845 62.100 -0.401 0.000 1.128 67 T CB -1.073 67.749 68.868 -0.075 0.000 0.891 67 T HN 0.495 nan 8.240 nan 0.000 0.492 68 G N 2.027 110.725 108.800 -0.171 0.000 2.418 68 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.217 68 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.217 68 G C 1.448 176.306 174.900 -0.071 0.000 1.158 68 G CA 0.668 45.717 45.100 -0.085 0.000 0.771 68 G HN 0.453 nan 8.290 nan 0.000 0.545 69 I N 0.274 120.761 120.570 -0.137 0.000 2.315 69 I HA -0.074 4.096 4.170 -0.000 0.000 0.248 69 I C 2.525 178.676 176.117 0.057 0.000 1.117 69 I CA 0.527 61.790 61.300 -0.062 0.000 1.404 69 I CB -1.269 36.677 38.000 -0.090 0.000 1.071 69 I HN 0.139 nan 8.210 nan 0.000 0.419 70 Y N 1.254 121.561 120.300 0.012 0.000 2.145 70 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 70 Y C 3.012 178.920 175.900 0.014 0.000 1.145 70 Y CA 0.863 58.969 58.100 0.012 0.000 1.148 70 Y CB -1.477 36.989 38.460 0.010 0.000 0.981 70 Y HN 0.097 nan 8.280 nan 0.000 0.507 71 S N -0.022 115.779 115.700 0.169 0.000 2.382 71 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 71 S C 2.103 176.750 174.600 0.077 0.000 1.027 71 S CA 1.117 59.378 58.200 0.101 0.000 0.991 71 S CB -0.669 62.572 63.200 0.068 0.000 0.823 71 S HN 0.339 nan 8.310 nan 0.000 0.469 72 L N 1.710 122.973 121.223 0.067 0.000 2.046 72 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 72 L C 2.124 179.037 176.870 0.071 0.000 1.077 72 L CA 1.592 56.467 54.840 0.059 0.000 0.747 72 L CB -0.695 41.391 42.059 0.044 0.000 0.896 72 L HN 0.125 nan 8.230 nan 0.000 0.432 73 V N -0.391 119.574 119.914 0.085 0.000 2.358 73 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 73 V C 2.506 178.638 176.094 0.063 0.000 1.047 73 V CA 1.417 63.764 62.300 0.079 0.000 1.035 73 V CB -0.502 31.377 31.823 0.093 0.000 0.658 73 V HN 0.357 nan 8.190 nan 0.000 0.452 74 I N 0.642 121.251 120.570 0.064 0.000 2.226 74 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 74 I C 2.663 178.805 176.117 0.042 0.000 1.100 74 I CA 1.949 63.276 61.300 0.045 0.000 1.374 74 I CB -1.575 36.456 38.000 0.052 0.000 1.057 74 I HN 0.308 nan 8.210 nan 0.000 0.413 75 A N 0.570 123.420 122.820 0.050 0.000 1.930 75 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 75 A C 2.358 179.967 177.584 0.041 0.000 1.175 75 A CA 1.127 53.188 52.037 0.040 0.000 0.627 75 A CB -0.715 18.309 19.000 0.040 0.000 0.815 75 A HN 0.407 nan 8.150 nan 0.000 0.443 76 L N -0.820 120.449 121.223 0.077 0.000 2.217 76 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 76 L C 2.295 179.241 176.870 0.126 0.000 1.107 76 L CA 0.549 55.476 54.840 0.145 0.000 0.783 76 L CB -0.330 41.831 42.059 0.171 0.000 0.919 76 L HN 0.366 nan 8.230 nan 0.000 0.442 77 I N -0.360 120.247 120.570 0.061 0.000 2.233 77 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 77 I C 2.318 178.430 176.117 -0.008 0.000 1.093 77 I CA 1.224 62.538 61.300 0.023 0.000 1.380 77 I CB -0.090 37.901 38.000 -0.015 0.000 1.067 77 I HN 0.173 nan 8.210 nan 0.000 0.413 78 L N 0.094 121.310 121.223 -0.011 0.000 2.131 78 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 78 L C 2.334 179.177 176.870 -0.044 0.000 1.092 78 L CA 1.219 56.053 54.840 -0.010 0.000 0.759 78 L CB -0.349 41.729 42.059 0.031 0.000 0.903 78 L HN 0.301 nan 8.230 nan 0.000 0.435 79 L N -2.472 118.688 121.223 -0.105 0.000 2.202 79 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 79 L C 1.620 178.264 176.870 -0.376 0.000 1.083 79 L CA 1.139 55.797 54.840 -0.303 0.000 0.790 79 L CB -0.136 41.614 42.059 -0.515 0.000 0.942 79 L HN 0.244 nan 8.230 nan 0.000 0.452 80 Y N -1.403 118.898 120.300 0.002 0.000 2.432 80 Y HA 0.395 4.945 4.550 -0.000 0.000 0.252 80 Y C 1.051 176.945 175.900 -0.010 0.000 1.097 80 Y CA -0.028 58.071 58.100 -0.001 0.000 1.250 80 Y CB 0.859 39.318 38.460 -0.001 0.000 1.245 80 Y HN -0.005 nan 8.280 nan 0.000 0.522 81 A N 0.454 123.336 122.820 0.104 0.000 3.045 81 A HA 0.144 4.464 4.320 -0.000 0.000 0.244 81 A C -0.638 176.933 177.584 -0.021 0.000 0.917 81 A CA -0.512 51.550 52.037 0.042 0.000 1.075 81 A CB -0.368 18.652 19.000 0.035 0.000 1.202 81 A HN 0.193 nan 8.150 nan 0.000 0.486 82 N N 1.762 120.448 118.700 -0.024 0.000 2.411 82 N HA 0.061 4.800 4.740 -0.000 0.000 0.265 82 N C -1.734 173.701 175.510 -0.125 0.000 1.266 82 N CA -0.389 52.619 53.050 -0.070 0.000 0.889 82 N CB 1.237 39.724 38.487 -0.001 0.000 1.069 82 N HN 0.159 nan 8.380 nan 0.000 0.476 83 P HA 0.105 nan 4.420 nan 0.000 0.255 83 P C 0.564 177.700 177.300 -0.274 0.000 1.248 83 P CA 0.556 63.466 63.100 -0.318 0.000 0.807 83 P CB 0.091 31.522 31.700 -0.448 0.000 1.150 84 F N 0.059 120.014 119.950 0.008 0.000 2.317 84 F HA -0.068 4.459 4.527 -0.000 0.000 0.293 84 F C 2.386 178.192 175.800 0.010 0.000 1.085 84 F CA 0.394 58.399 58.000 0.008 0.000 1.390 84 F CB -0.861 38.144 39.000 0.008 0.000 1.077 84 F HN -0.283 nan 8.300 nan 0.000 0.517 85 V N -1.265 118.754 119.914 0.175 0.000 2.469 85 V HA -0.150 3.970 4.120 -0.000 0.000 0.251 85 V C 2.154 178.294 176.094 0.076 0.000 1.064 85 V CA 2.124 64.489 62.300 0.109 0.000 1.066 85 V CB -1.771 30.097 31.823 0.075 0.000 0.667 85 V HN 0.331 nan 8.190 nan 0.000 0.461 86 G N 0.016 108.851 108.800 0.058 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 1.466 176.394 174.900 0.047 0.000 1.133 86 G CA 0.649 45.772 45.100 0.039 0.000 0.792 86 G HN 0.546 nan 8.290 nan 0.000 0.539 87 L N 0.201 121.467 121.223 0.071 0.000 2.492 87 L HA 0.268 4.608 4.340 -0.000 0.000 0.223 87 L C 0.690 177.598 176.870 0.063 0.000 1.132 87 L CA -0.159 54.725 54.840 0.073 0.000 0.850 87 L CB -0.168 41.959 42.059 0.112 0.000 0.966 87 L HN 0.084 nan 8.230 nan 0.000 0.454 88 L N 0.987 122.249 121.223 0.066 0.000 2.361 88 L HA 0.315 4.655 4.340 -0.000 0.000 0.278 88 L C 1.142 178.033 176.870 0.036 0.000 1.113 88 L CA 0.058 54.928 54.840 0.050 0.000 0.849 88 L CB 0.030 42.122 42.059 0.056 0.000 1.155 88 L HN 0.251 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