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 1yce_1_o DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.470 32.600 -0.217 0.000 1.302 2 D N 3.338 123.759 120.400 0.034 0.000 2.283 2 D HA 0.170 4.810 4.640 -0.000 0.000 0.248 2 D C 0.566 176.911 176.300 0.075 0.000 1.072 2 D CA -0.539 53.497 54.000 0.060 0.000 0.929 2 D CB 1.420 42.269 40.800 0.083 0.000 1.182 2 D HN 0.794 nan 8.370 nan 0.000 0.433 3 M N 1.370 121.003 119.600 0.056 0.000 2.213 3 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 3 M C 1.668 178.016 176.300 0.079 0.000 1.062 3 M CA 1.051 56.382 55.300 0.052 0.000 1.105 3 M CB -0.568 32.054 32.600 0.037 0.000 1.385 3 M HN 0.513 nan 8.290 nan 0.000 0.417 4 L N -0.448 120.827 121.223 0.088 0.000 2.046 4 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 4 L C 2.156 179.116 176.870 0.150 0.000 1.077 4 L CA 1.885 56.778 54.840 0.088 0.000 0.747 4 L CB -1.158 40.934 42.059 0.055 0.000 0.896 4 L HN 0.481 nan 8.230 nan 0.000 0.432 5 F N -0.245 119.704 119.950 -0.002 0.000 2.126 5 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 5 F C 2.282 178.077 175.800 -0.008 0.000 1.096 5 F CA 1.069 59.066 58.000 -0.006 0.000 1.255 5 F CB -0.013 38.983 39.000 -0.006 0.000 0.997 5 F HN 0.238 nan 8.300 nan 0.000 0.479 6 A N 0.530 123.479 122.820 0.215 0.000 1.858 6 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 6 A C 2.071 179.711 177.584 0.093 0.000 1.190 6 A CA 2.010 54.094 52.037 0.079 0.000 0.617 6 A CB -0.700 18.309 19.000 0.015 0.000 0.827 6 A HN 0.415 nan 8.150 nan 0.000 0.443 7 K N -0.852 119.602 120.400 0.091 0.000 2.026 7 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 7 K C 2.128 178.773 176.600 0.073 0.000 1.048 7 K CA 1.748 58.078 56.287 0.073 0.000 0.929 7 K CB -0.560 31.977 32.500 0.062 0.000 0.713 7 K HN 0.466 nan 8.250 nan 0.000 0.439 8 T N 1.081 115.688 114.554 0.089 0.000 2.620 8 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 8 T C 2.011 176.755 174.700 0.073 0.000 1.044 8 T CA 2.060 64.199 62.100 0.065 0.000 1.161 8 T CB -0.437 68.453 68.868 0.037 0.000 0.862 8 T HN 0.266 nan 8.240 nan 0.000 0.438 9 V N -0.467 119.524 119.914 0.128 0.000 2.488 9 V HA 0.002 4.122 4.120 -0.000 0.000 0.246 9 V C 2.397 178.501 176.094 0.018 0.000 1.046 9 V CA 0.988 63.340 62.300 0.088 0.000 1.053 9 V CB -1.042 30.860 31.823 0.131 0.000 0.679 9 V HN 0.309 nan 8.190 nan 0.000 0.458 10 V N 0.582 120.500 119.914 0.006 0.000 2.343 10 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 10 V C 2.604 178.700 176.094 0.004 0.000 1.051 10 V CA 2.703 64.978 62.300 -0.040 0.000 1.036 10 V CB -0.417 31.397 31.823 -0.016 0.000 0.654 10 V HN 0.549 nan 8.190 nan 0.000 0.451 11 L N -0.467 120.777 121.223 0.035 0.000 2.072 11 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 11 L C 2.747 179.626 176.870 0.015 0.000 1.079 11 L CA 1.236 56.098 54.840 0.036 0.000 0.752 11 L CB -0.977 41.099 42.059 0.028 0.000 0.906 11 L HN 0.328 nan 8.230 nan 0.000 0.436 12 A N 0.772 123.597 122.820 0.009 0.000 1.884 12 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 12 A C 2.500 180.082 177.584 -0.002 0.000 1.197 12 A CA 2.378 54.415 52.037 0.001 0.000 0.637 12 A CB -0.868 18.134 19.000 0.003 0.000 0.827 12 A HN 0.421 nan 8.150 nan 0.000 0.450 13 A N -1.365 121.448 122.820 -0.011 0.000 2.014 13 A HA 0.067 4.387 4.320 -0.000 0.000 0.218 13 A C 2.345 179.925 177.584 -0.007 0.000 1.163 13 A CA 1.756 53.779 52.037 -0.024 0.000 0.652 13 A CB -0.553 18.409 19.000 -0.064 0.000 0.808 13 A HN 0.452 nan 8.150 nan 0.000 0.449 14 S N -0.248 115.463 115.700 0.017 0.000 2.414 14 S HA 0.086 4.556 4.470 -0.000 0.000 0.227 14 S C 2.260 176.882 174.600 0.037 0.000 1.022 14 S CA 0.833 59.072 58.200 0.064 0.000 0.958 14 S CB -0.259 63.013 63.200 0.119 0.000 0.797 14 S HN 0.757 nan 8.310 nan 0.000 0.493 15 A N 1.139 123.968 122.820 0.014 0.000 1.933 15 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 15 A C 2.275 179.863 177.584 0.007 0.000 1.175 15 A CA 1.407 53.444 52.037 0.001 0.000 0.628 15 A CB -0.763 18.231 19.000 -0.009 0.000 0.814 15 A HN 0.347 nan 8.150 nan 0.000 0.444 16 V N -0.147 119.771 119.914 0.007 0.000 2.323 16 V HA -0.122 3.998 4.120 -0.000 0.000 0.244 16 V C 2.874 178.978 176.094 0.016 0.000 1.041 16 V CA 1.704 64.009 62.300 0.008 0.000 1.025 16 V CB -1.598 30.226 31.823 0.002 0.000 0.656 16 V HN 0.598 nan 8.190 nan 0.000 0.451 17 G N 0.045 108.858 108.800 0.022 0.000 2.606 17 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.221 17 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.221 17 G C 1.701 176.626 174.900 0.041 0.000 1.152 17 G CA 1.692 46.816 45.100 0.039 0.000 0.765 17 G HN 0.645 nan 8.290 nan 0.000 0.595 18 A N 0.559 123.401 122.820 0.037 0.000 1.843 18 A HA 0.295 4.615 4.320 -0.000 0.000 0.213 18 A C 2.817 180.418 177.584 0.029 0.000 1.202 18 A CA 1.976 54.034 52.037 0.035 0.000 0.607 18 A CB -1.252 17.762 19.000 0.024 0.000 0.847 18 A HN 0.714 nan 8.150 nan 0.000 0.445 19 G N -0.701 108.111 108.800 0.021 0.000 2.513 19 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 19 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 19 G C 1.560 176.472 174.900 0.020 0.000 1.160 19 G CA 1.858 46.968 45.100 0.018 0.000 0.767 19 G HN 0.436 nan 8.290 nan 0.000 0.571 20 T N 1.465 116.032 114.554 0.021 0.000 2.788 20 T HA 0.056 4.406 4.350 -0.000 0.000 0.268 20 T C 2.756 177.472 174.700 0.027 0.000 1.044 20 T CA 1.413 63.526 62.100 0.022 0.000 1.139 20 T CB -0.310 68.570 68.868 0.020 0.000 0.867 20 T HN 0.405 nan 8.240 nan 0.000 0.454 21 A N 1.484 124.325 122.820 0.034 0.000 2.015 21 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 21 A C 2.170 179.777 177.584 0.039 0.000 1.163 21 A CA 0.976 53.038 52.037 0.042 0.000 0.646 21 A CB -0.482 18.549 19.000 0.052 0.000 0.806 21 A HN 0.310 nan 8.150 nan 0.000 0.448 22 M N -0.480 119.140 119.600 0.033 0.000 2.476 22 M HA 0.037 4.517 4.480 -0.000 0.000 0.262 22 M C 1.821 178.134 176.300 0.022 0.000 1.079 22 M CA 0.791 56.108 55.300 0.028 0.000 1.104 22 M CB -1.101 31.514 32.600 0.025 0.000 1.409 22 M HN 0.432 nan 8.290 nan 0.000 0.467 23 I N 0.492 121.075 120.570 0.021 0.000 2.264 23 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 23 I C 2.503 178.630 176.117 0.017 0.000 1.111 23 I CA 0.980 62.290 61.300 0.017 0.000 1.382 23 I CB -0.607 37.403 38.000 0.017 0.000 1.060 23 I HN 0.239 nan 8.210 nan 0.000 0.418 24 A N 1.129 123.962 122.820 0.022 0.000 2.067 24 A HA -0.282 4.038 4.320 -0.000 0.000 0.224 24 A C 2.361 179.951 177.584 0.010 0.000 1.172 24 A CA 2.109 54.159 52.037 0.021 0.000 0.662 24 A CB -1.534 17.486 19.000 0.034 0.000 0.814 24 A HN 0.528 nan 8.150 nan 0.000 0.468 25 G N -0.463 108.342 108.800 0.009 0.000 2.509 25 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.218 25 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.218 25 G C 1.398 176.299 174.900 0.002 0.000 1.124 25 G CA 0.828 45.929 45.100 0.002 0.000 0.776 25 G HN 0.547 nan 8.290 nan 0.000 0.547 26 I N 1.311 121.884 120.570 0.005 0.000 2.118 26 I HA -0.213 3.957 4.170 -0.000 0.000 0.241 26 I C 3.076 179.195 176.117 0.003 0.000 1.070 26 I CA 1.384 62.687 61.300 0.005 0.000 1.327 26 I CB -0.580 37.424 38.000 0.006 0.000 1.034 26 I HN 0.268 nan 8.210 nan 0.000 0.405 27 G N 1.269 110.070 108.800 0.001 0.000 2.459 27 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 27 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 27 G C -0.587 174.312 174.900 -0.003 0.000 1.183 27 G CA 0.727 45.826 45.100 -0.002 0.000 0.776 27 G HN 0.333 nan 8.290 nan 0.000 0.552 28 P HA 0.013 nan 4.420 nan 0.000 0.217 28 P C 2.106 179.408 177.300 0.004 0.000 1.150 28 P CA 1.575 64.670 63.100 -0.009 0.000 0.832 28 P CB -0.381 31.304 31.700 -0.025 0.000 0.787 29 G N -0.231 108.572 108.800 0.005 0.000 2.422 29 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 29 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 29 G C 1.591 176.505 174.900 0.023 0.000 1.146 29 G CA 0.646 45.753 45.100 0.012 0.000 0.769 29 G HN 0.136 nan 8.290 nan 0.000 0.547 30 V N 1.553 121.481 119.914 0.022 0.000 2.237 30 V HA -0.081 4.039 4.120 -0.000 0.000 0.245 30 V C 3.132 179.260 176.094 0.057 0.000 1.046 30 V CA 2.187 64.507 62.300 0.033 0.000 1.007 30 V CB -1.191 30.641 31.823 0.015 0.000 0.638 30 V HN 0.423 nan 8.190 nan 0.000 0.445 31 G N -1.087 107.738 108.800 0.041 0.000 2.453 31 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.215 31 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.215 31 G C 1.473 176.434 174.900 0.102 0.000 1.201 31 G CA 0.902 46.037 45.100 0.060 0.000 0.784 31 G HN 0.547 nan 8.290 nan 0.000 0.545 32 Q N 0.089 119.924 119.800 0.060 0.000 2.173 32 Q HA -0.105 4.234 4.340 -0.000 0.000 0.208 32 Q C 2.780 178.811 176.000 0.052 0.000 0.989 32 Q CA 1.268 57.099 55.803 0.048 0.000 0.872 32 Q CB -0.457 28.293 28.738 0.021 0.000 0.909 32 Q HN 0.470 nan 8.270 nan 0.000 0.420 33 G N -0.041 108.795 108.800 0.059 0.000 2.418 33 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 33 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 33 G C 1.171 176.106 174.900 0.059 0.000 1.158 33 G CA 0.800 45.928 45.100 0.048 0.000 0.771 33 G HN 0.425 nan 8.290 nan 0.000 0.545 34 Y N 2.019 122.317 120.300 -0.004 0.000 2.165 34 Y HA -0.044 4.506 4.550 -0.000 0.000 0.286 34 Y C 2.882 178.780 175.900 -0.004 0.000 1.155 34 Y CA 1.644 59.742 58.100 -0.003 0.000 1.164 34 Y CB -0.324 38.134 38.460 -0.003 0.000 0.978 34 Y HN 0.241 nan 8.280 nan 0.000 0.513 35 A N 0.479 123.320 122.820 0.035 0.000 1.972 35 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 35 A C 2.382 179.909 177.584 -0.096 0.000 1.169 35 A CA 1.660 53.669 52.037 -0.047 0.000 0.635 35 A CB -1.403 17.623 19.000 0.045 0.000 0.810 35 A HN 0.641 nan 8.150 nan 0.000 0.446 36 A N -0.398 122.383 122.820 -0.066 0.000 1.873 36 A HA 0.146 4.466 4.320 -0.000 0.000 0.215 36 A C 2.410 179.936 177.584 -0.097 0.000 1.186 36 A CA 1.848 53.848 52.037 -0.062 0.000 0.616 36 A CB -1.352 17.629 19.000 -0.032 0.000 0.823 36 A HN 0.692 nan 8.150 nan 0.000 0.442 37 G N -0.201 108.517 108.800 -0.137 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 1.538 176.325 174.900 -0.188 0.000 1.158 37 G CA 1.031 46.041 45.100 -0.150 0.000 0.771 37 G HN 0.382 nan 8.290 nan 0.000 0.545 38 K N 1.128 121.349 120.400 -0.298 0.000 2.152 38 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 38 K C 2.743 179.264 176.600 -0.131 0.000 1.048 38 K CA 1.220 57.360 56.287 -0.244 0.000 0.933 38 K CB -0.775 31.537 32.500 -0.313 0.000 0.721 38 K HN 0.303 nan 8.250 nan 0.000 0.447 39 A N 0.928 123.682 122.820 -0.109 0.000 1.897 39 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 39 A C 2.527 180.078 177.584 -0.056 0.000 1.181 39 A CA 1.267 53.263 52.037 -0.067 0.000 0.620 39 A CB -0.617 18.351 19.000 -0.052 0.000 0.821 39 A HN 0.029 nan 8.150 nan 0.000 0.443 40 V N 0.450 120.327 119.914 -0.060 0.000 2.231 40 V HA -0.357 3.763 4.120 -0.000 0.000 0.248 40 V C 2.606 178.673 176.094 -0.044 0.000 1.054 40 V CA 2.567 64.839 62.300 -0.047 0.000 1.015 40 V CB -0.871 30.924 31.823 -0.047 0.000 0.638 40 V HN 0.839 nan 8.190 nan 0.000 0.444 41 E N -0.051 120.116 120.200 -0.055 0.000 2.130 41 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 41 E C 2.155 178.731 176.600 -0.039 0.000 0.998 41 E CA 1.889 58.260 56.400 -0.048 0.000 0.806 41 E CB -0.146 29.518 29.700 -0.060 0.000 0.738 41 E HN 0.607 nan 8.360 nan 0.000 0.459 42 S N -0.332 115.343 115.700 -0.043 0.000 2.446 42 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 42 S C 1.904 176.489 174.600 -0.024 0.000 1.016 42 S CA 0.862 59.043 58.200 -0.032 0.000 0.943 42 S CB 0.323 63.502 63.200 -0.034 0.000 0.786 42 S HN 0.239 nan 8.310 nan 0.000 0.508 43 V N 1.672 121.571 119.914 -0.025 0.000 2.719 43 V HA 0.024 4.144 4.120 -0.000 0.000 0.252 43 V C 2.515 178.599 176.094 -0.017 0.000 1.065 43 V CA 1.216 63.504 62.300 -0.019 0.000 1.086 43 V CB -1.337 30.474 31.823 -0.019 0.000 0.700 43 V HN 0.467 nan 8.190 nan 0.000 0.467 44 A N 0.757 123.566 122.820 -0.019 0.000 1.873 44 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 44 A C 2.443 180.019 177.584 -0.013 0.000 1.186 44 A CA 1.754 53.782 52.037 -0.016 0.000 0.616 44 A CB -0.446 18.544 19.000 -0.018 0.000 0.823 44 A HN 0.462 nan 8.150 nan 0.000 0.442 45 R N -0.358 120.133 120.500 -0.015 0.000 2.070 45 R HA -0.072 4.268 4.340 -0.000 0.000 0.233 45 R C 0.322 176.616 176.300 -0.010 0.000 1.137 45 R CA 1.591 57.684 56.100 -0.012 0.000 0.945 45 R CB -0.107 30.185 30.300 -0.013 0.000 0.845 45 R HN 0.619 nan 8.270 nan 0.000 0.430 46 Q N -0.654 119.140 119.800 -0.011 0.000 3.122 46 Q HA 0.211 4.551 4.340 -0.000 0.000 0.282 46 Q C -2.341 173.653 176.000 -0.010 0.000 0.947 46 Q CA -1.590 54.207 55.803 -0.009 0.000 0.812 46 Q CB 1.760 30.492 28.738 -0.009 0.000 1.333 46 Q HN 0.045 nan 8.270 nan 0.000 0.430 47 P HA -0.254 nan 4.420 nan 0.000 0.217 47 P C 0.647 177.942 177.300 -0.007 0.000 1.148 47 P CA 1.635 64.730 63.100 -0.008 0.000 0.834 47 P CB 0.351 32.047 31.700 -0.007 0.000 0.783 48 E N 0.043 120.239 120.200 -0.006 0.000 2.153 48 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 48 E C 1.628 178.225 176.600 -0.006 0.000 0.988 48 E CA 1.346 57.743 56.400 -0.005 0.000 0.811 48 E CB -1.272 28.425 29.700 -0.005 0.000 0.746 48 E HN 0.200 nan 8.360 nan 0.000 0.466 49 A N 0.780 123.596 122.820 -0.007 0.000 2.532 49 A HA 0.146 4.466 4.320 -0.000 0.000 0.273 49 A C 1.525 179.104 177.584 -0.008 0.000 1.342 49 A CA -0.194 51.838 52.037 -0.007 0.000 0.929 49 A CB -0.393 18.603 19.000 -0.007 0.000 1.051 49 A HN 0.082 nan 8.150 nan 0.000 0.521 50 K N 0.164 120.559 120.400 -0.008 0.000 2.057 50 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 50 K C 2.073 178.667 176.600 -0.008 0.000 1.049 50 K CA 1.497 57.779 56.287 -0.009 0.000 0.931 50 K CB -0.370 32.125 32.500 -0.009 0.000 0.714 50 K HN 0.491 nan 8.250 nan 0.000 0.440 51 G N 1.561 110.357 108.800 -0.007 0.000 2.628 51 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 51 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 51 G C 1.089 175.985 174.900 -0.006 0.000 1.240 51 G CA 1.450 46.547 45.100 -0.006 0.000 0.792 51 G HN 0.364 nan 8.290 nan 0.000 0.593 52 D N 0.369 120.766 120.400 -0.005 0.000 2.218 52 D HA -0.048 4.592 4.640 -0.000 0.000 0.204 52 D C 2.552 178.849 176.300 -0.006 0.000 0.976 52 D CA 0.456 54.453 54.000 -0.004 0.000 0.853 52 D CB -0.048 40.751 40.800 -0.003 0.000 0.939 52 D HN 0.390 nan 8.370 nan 0.000 0.481 53 I N 0.501 121.065 120.570 -0.009 0.000 2.226 53 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 53 I C 2.321 178.431 176.117 -0.013 0.000 1.100 53 I CA 0.838 62.130 61.300 -0.013 0.000 1.374 53 I CB -0.008 37.981 38.000 -0.017 0.000 1.057 53 I HN -0.076 nan 8.210 nan 0.000 0.413 54 I N -0.033 120.531 120.570 -0.011 0.000 2.406 54 I HA -0.218 3.952 4.170 -0.000 0.000 0.249 54 I C 2.718 178.831 176.117 -0.007 0.000 1.122 54 I CA 1.251 62.544 61.300 -0.010 0.000 1.431 54 I CB -0.191 37.803 38.000 -0.010 0.000 1.087 54 I HN 0.256 nan 8.210 nan 0.000 0.424 55 S N -0.384 115.313 115.700 -0.006 0.000 2.368 55 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 55 S C 2.038 176.636 174.600 -0.002 0.000 1.029 55 S CA 1.746 59.944 58.200 -0.003 0.000 0.988 55 S CB -0.865 62.334 63.200 -0.002 0.000 0.838 55 S HN 0.327 nan 8.310 nan 0.000 0.462 56 T N 2.220 116.773 114.554 -0.002 0.000 2.788 56 T HA -0.002 4.348 4.350 -0.000 0.000 0.268 56 T C 1.719 176.420 174.700 0.001 0.000 1.044 56 T CA 1.573 63.673 62.100 0.000 0.000 1.139 56 T CB -0.425 68.444 68.868 0.000 0.000 0.867 56 T HN 0.458 nan 8.240 nan 0.000 0.454 57 M N 0.707 120.305 119.600 -0.004 0.000 2.067 57 M HA -0.117 4.363 4.480 -0.000 0.000 0.260 57 M C 2.232 178.531 176.300 -0.001 0.000 1.069 57 M CA 1.674 56.971 55.300 -0.005 0.000 1.117 57 M CB -0.334 32.258 32.600 -0.013 0.000 1.334 57 M HN 0.083 nan 8.290 nan 0.000 0.407 58 V N 1.016 120.928 119.914 -0.003 0.000 2.295 58 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 58 V C 2.495 178.588 176.094 -0.001 0.000 1.049 58 V CA 1.818 64.116 62.300 -0.003 0.000 1.024 58 V CB -0.868 30.953 31.823 -0.004 0.000 0.648 58 V HN 0.580 nan 8.190 nan 0.000 0.447 59 L N 0.654 121.878 121.223 0.000 0.000 1.978 59 L HA -0.203 4.137 4.340 -0.000 0.000 0.218 59 L C 2.305 179.177 176.870 0.004 0.000 1.075 59 L CA 2.719 57.560 54.840 0.002 0.000 0.767 59 L CB -1.215 40.846 42.059 0.004 0.000 0.890 59 L HN 0.469 nan 8.230 nan 0.000 0.434 60 G N -1.675 107.129 108.800 0.008 0.000 2.598 60 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 60 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 60 G C 1.399 176.306 174.900 0.012 0.000 1.131 60 G CA 0.179 45.287 45.100 0.013 0.000 0.785 60 G HN 0.536 nan 8.290 nan 0.000 0.539 61 Q N -0.138 119.667 119.800 0.007 0.000 2.123 61 Q HA 0.149 4.489 4.340 -0.000 0.000 0.196 61 Q C 3.040 179.035 176.000 -0.009 0.000 0.958 61 Q CA 0.759 56.564 55.803 0.004 0.000 0.841 61 Q CB -0.137 28.602 28.738 0.002 0.000 0.915 61 Q HN 0.424 nan 8.270 nan 0.000 0.455 62 A N 0.562 123.375 122.820 -0.011 0.000 1.903 62 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 62 A C 2.273 179.840 177.584 -0.029 0.000 1.191 62 A CA 1.818 53.843 52.037 -0.020 0.000 0.638 62 A CB -0.879 18.113 19.000 -0.013 0.000 0.823 62 A HN 0.233 nan 8.150 nan 0.000 0.451 63 V N -0.437 119.466 119.914 -0.017 0.000 2.427 63 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 63 V C 2.970 179.044 176.094 -0.033 0.000 1.051 63 V CA 1.731 64.020 62.300 -0.019 0.000 1.048 63 V CB -1.232 30.590 31.823 -0.001 0.000 0.666 63 V HN 0.624 nan 8.190 nan 0.000 0.456 64 A N -0.083 122.723 122.820 -0.023 0.000 2.070 64 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 64 A C 2.158 179.708 177.584 -0.057 0.000 1.159 64 A CA 1.883 53.904 52.037 -0.027 0.000 0.656 64 A CB -0.394 18.604 19.000 -0.004 0.000 0.800 64 A HN 0.564 nan 8.150 nan 0.000 0.453 65 E N 0.443 120.601 120.200 -0.071 0.000 2.285 65 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 65 E C 2.098 178.588 176.600 -0.183 0.000 0.997 65 E CA 1.104 57.447 56.400 -0.095 0.000 0.845 65 E CB -0.240 29.418 29.700 -0.070 0.000 0.782 65 E HN 0.693 nan 8.360 nan 0.000 0.491 66 S N -0.410 115.141 115.700 -0.249 0.000 2.368 66 S HA -0.316 4.154 4.470 -0.000 0.000 0.226 66 S C 2.265 176.317 174.600 -0.914 0.000 1.044 66 S CA 2.231 60.107 58.200 -0.539 0.000 1.062 66 S CB -1.659 61.272 63.200 -0.449 0.000 0.931 66 S HN 0.477 nan 8.310 nan 0.000 0.440 67 T N -0.676 113.549 114.554 -0.548 0.000 2.833 67 T HA 0.096 4.446 4.350 -0.000 0.000 0.269 67 T C 2.031 176.625 174.700 -0.176 0.000 1.054 67 T CA 1.346 63.252 62.100 -0.324 0.000 1.135 67 T CB -1.487 67.363 68.868 -0.030 0.000 0.869 67 T HN 0.550 nan 8.240 nan 0.000 0.466 68 G N 2.312 111.018 108.800 -0.157 0.000 2.491 68 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 68 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 68 G C 1.474 176.328 174.900 -0.078 0.000 1.180 68 G CA 1.041 46.089 45.100 -0.086 0.000 0.774 68 G HN 0.455 nan 8.290 nan 0.000 0.562 69 I N 0.308 120.789 120.570 -0.148 0.000 2.208 69 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 69 I C 2.619 178.749 176.117 0.021 0.000 1.097 69 I CA 0.443 61.691 61.300 -0.088 0.000 1.363 69 I CB -1.418 36.507 38.000 -0.126 0.000 1.051 69 I HN 0.168 nan 8.210 nan 0.000 0.413 70 Y N 1.277 121.585 120.300 0.013 0.000 2.070 70 Y HA -0.182 4.368 4.550 -0.000 0.000 0.280 70 Y C 2.975 178.884 175.900 0.016 0.000 1.148 70 Y CA 1.082 59.190 58.100 0.013 0.000 1.125 70 Y CB -1.583 36.883 38.460 0.011 0.000 0.975 70 Y HN 0.096 nan 8.280 nan 0.000 0.492 71 S N 0.310 116.118 115.700 0.180 0.000 2.372 71 S HA -0.246 4.224 4.470 -0.000 0.000 0.227 71 S C 2.129 176.777 174.600 0.081 0.000 1.044 71 S CA 1.622 59.885 58.200 0.105 0.000 1.050 71 S CB -0.939 62.304 63.200 0.072 0.000 0.901 71 S HN 0.364 nan 8.310 nan 0.000 0.447 72 L N 1.874 123.136 121.223 0.066 0.000 2.013 72 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 72 L C 2.195 179.110 176.870 0.075 0.000 1.073 72 L CA 1.710 56.586 54.840 0.060 0.000 0.753 72 L CB -0.757 41.326 42.059 0.041 0.000 0.890 72 L HN 0.178 nan 8.230 nan 0.000 0.432 73 V N -0.504 119.463 119.914 0.088 0.000 2.594 73 V HA -0.287 3.833 4.120 -0.000 0.000 0.253 73 V C 2.409 178.546 176.094 0.072 0.000 1.069 73 V CA 1.968 64.317 62.300 0.083 0.000 1.082 73 V CB -0.470 31.413 31.823 0.099 0.000 0.680 73 V HN 0.434 nan 8.190 nan 0.000 0.469 74 I N -0.025 120.589 120.570 0.074 0.000 2.235 74 I HA -0.121 4.048 4.170 -0.000 0.000 0.241 74 I C 2.722 178.873 176.117 0.057 0.000 1.085 74 I CA 1.131 62.465 61.300 0.057 0.000 1.378 74 I CB -0.633 37.403 38.000 0.060 0.000 1.076 74 I HN 0.263 nan 8.210 nan 0.000 0.415 75 A N 1.318 124.175 122.820 0.061 0.000 1.909 75 A HA -0.271 4.049 4.320 -0.000 0.000 0.221 75 A C 2.248 179.872 177.584 0.067 0.000 1.223 75 A CA 2.031 54.102 52.037 0.056 0.000 0.658 75 A CB -1.217 17.817 19.000 0.056 0.000 0.831 75 A HN 0.442 nan 8.150 nan 0.000 0.462 76 L N -1.129 120.153 121.223 0.098 0.000 2.141 76 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 76 L C 2.482 179.440 176.870 0.146 0.000 1.094 76 L CA 0.916 55.857 54.840 0.168 0.000 0.763 76 L CB -0.454 41.707 42.059 0.170 0.000 0.908 76 L HN 0.390 nan 8.230 nan 0.000 0.437 77 I N -0.142 120.477 120.570 0.082 0.000 2.142 77 I HA -0.324 3.845 4.170 -0.000 0.000 0.240 77 I C 2.393 178.525 176.117 0.024 0.000 1.078 77 I CA 1.486 62.812 61.300 0.043 0.000 1.343 77 I CB -0.215 37.788 38.000 0.006 0.000 1.046 77 I HN 0.187 nan 8.210 nan 0.000 0.405 78 L N -0.085 121.154 121.223 0.026 0.000 2.127 78 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 78 L C 2.368 179.233 176.870 -0.009 0.000 1.089 78 L CA 0.954 55.813 54.840 0.032 0.000 0.757 78 L CB -0.406 41.692 42.059 0.064 0.000 0.899 78 L HN 0.328 nan 8.230 nan 0.000 0.434 79 L N -1.925 119.263 121.223 -0.059 0.000 2.130 79 L HA -0.115 4.225 4.340 -0.000 0.000 0.200 79 L C 2.021 178.706 176.870 -0.309 0.000 1.075 79 L CA 1.796 56.485 54.840 -0.252 0.000 0.768 79 L CB -0.657 41.157 42.059 -0.408 0.000 0.933 79 L HN 0.259 nan 8.230 nan 0.000 0.451 80 Y N -1.176 119.132 120.300 0.013 0.000 2.430 80 Y HA 0.324 4.874 4.550 -0.000 0.000 0.248 80 Y C 1.340 177.239 175.900 -0.001 0.000 1.108 80 Y CA 0.160 58.264 58.100 0.007 0.000 1.264 80 Y CB 0.558 39.022 38.460 0.006 0.000 1.172 80 Y HN 0.073 nan 8.280 nan 0.000 0.520 81 A N 0.346 123.238 122.820 0.119 0.000 2.812 81 A HA 0.156 4.476 4.320 -0.000 0.000 0.294 81 A C -0.396 177.186 177.584 -0.004 0.000 1.014 81 A CA -0.493 51.576 52.037 0.053 0.000 1.024 81 A CB -0.449 18.573 19.000 0.036 0.000 1.162 81 A HN 0.183 nan 8.150 nan 0.000 0.511 82 N N 2.017 120.718 118.700 0.001 0.000 2.434 82 N HA 0.043 4.783 4.740 -0.000 0.000 0.268 82 N C -1.539 173.918 175.510 -0.087 0.000 1.256 82 N CA -0.627 52.407 53.050 -0.027 0.000 0.914 82 N CB 1.237 39.746 38.487 0.036 0.000 1.088 82 N HN 0.219 nan 8.380 nan 0.000 0.478 83 P HA 0.018 nan 4.420 nan 0.000 0.241 83 P C 0.721 177.835 177.300 -0.309 0.000 1.191 83 P CA 0.729 63.629 63.100 -0.333 0.000 0.771 83 P CB 0.080 31.481 31.700 -0.498 0.000 0.929 84 F N 0.346 120.300 119.950 0.007 0.000 2.317 84 F HA -0.063 4.463 4.527 -0.000 0.000 0.290 84 F C 2.506 178.310 175.800 0.006 0.000 1.075 84 F CA 0.442 58.445 58.000 0.005 0.000 1.380 84 F CB -0.908 38.095 39.000 0.005 0.000 1.093 84 F HN -0.310 nan 8.300 nan 0.000 0.524 85 V N -1.113 118.914 119.914 0.189 0.000 2.453 85 V HA -0.200 3.919 4.120 -0.000 0.000 0.252 85 V C 2.245 178.384 176.094 0.075 0.000 1.068 85 V CA 2.089 64.457 62.300 0.113 0.000 1.070 85 V CB -1.904 29.967 31.823 0.081 0.000 0.664 85 V HN 0.361 nan 8.190 nan 0.000 0.461 86 G N 0.730 109.564 108.800 0.055 0.000 2.408 86 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.217 86 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.217 86 G C 1.469 176.395 174.900 0.043 0.000 1.150 86 G CA 0.871 45.993 45.100 0.036 0.000 0.776 86 G HN 0.566 nan 8.290 nan 0.000 0.542 87 L N 0.379 121.640 121.223 0.063 0.000 2.633 87 L HA 0.182 4.522 4.340 -0.000 0.000 0.235 87 L C 0.433 177.337 176.870 0.057 0.000 1.163 87 L CA -0.143 54.736 54.840 0.065 0.000 0.859 87 L CB -0.568 41.551 42.059 0.101 0.000 0.973 87 L HN 0.104 nan 8.230 nan 0.000 0.451 88 L N 0.787 122.043 121.223 0.055 0.000 2.281 88 L HA 0.506 4.846 4.340 -0.000 0.000 0.285 88 L C 1.034 177.919 176.870 0.025 0.000 1.074 88 L CA 0.024 54.887 54.840 0.038 0.000 0.817 88 L CB 0.454 42.537 42.059 0.040 0.000 1.168 88 L HN 0.213 nan 8.230 nan 0.000 0.434 89 G N 0.000 108.809 108.800 0.015 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 45.106 45.100 0.010 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925