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_l 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.516 32.600 -0.140 0.000 1.302 2 D N 2.223 122.685 120.400 0.102 0.000 2.348 2 D HA 0.242 4.882 4.640 -0.000 0.000 0.249 2 D C 0.547 176.899 176.300 0.087 0.000 1.110 2 D CA -0.557 53.495 54.000 0.087 0.000 0.967 2 D CB 1.049 41.906 40.800 0.095 0.000 1.139 2 D HN 0.673 nan 8.370 nan 0.000 0.466 3 M N 0.410 120.047 119.600 0.062 0.000 2.229 3 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 3 M C 1.657 178.004 176.300 0.079 0.000 1.063 3 M CA 0.883 56.214 55.300 0.052 0.000 1.114 3 M CB -0.632 31.990 32.600 0.037 0.000 1.387 3 M HN 0.483 nan 8.290 nan 0.000 0.420 4 L N -0.597 120.684 121.223 0.096 0.000 2.131 4 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 4 L C 2.098 179.072 176.870 0.173 0.000 1.092 4 L CA 1.836 56.736 54.840 0.100 0.000 0.759 4 L CB -1.001 41.100 42.059 0.070 0.000 0.903 4 L HN 0.479 nan 8.230 nan 0.000 0.435 5 F N -0.739 119.211 119.950 -0.000 0.000 2.206 5 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 5 F C 2.228 178.025 175.800 -0.004 0.000 1.090 5 F CA 0.675 58.674 58.000 -0.003 0.000 1.323 5 F CB 0.082 39.079 39.000 -0.004 0.000 1.028 5 F HN 0.201 nan 8.300 nan 0.000 0.492 6 A N 1.162 124.013 122.820 0.052 0.000 1.835 6 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 6 A C 2.106 179.691 177.584 0.001 0.000 1.199 6 A CA 1.959 53.956 52.037 -0.067 0.000 0.615 6 A CB -0.847 18.120 19.000 -0.055 0.000 0.838 6 A HN 0.380 nan 8.150 nan 0.000 0.444 7 K N -0.957 119.468 120.400 0.041 0.000 2.059 7 K HA -0.166 4.154 4.320 -0.000 0.000 0.212 7 K C 2.156 178.794 176.600 0.064 0.000 1.050 7 K CA 1.928 58.246 56.287 0.052 0.000 0.927 7 K CB -0.698 31.835 32.500 0.054 0.000 0.714 7 K HN 0.498 nan 8.250 nan 0.000 0.447 8 T N 1.141 115.752 114.554 0.095 0.000 2.665 8 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 8 T C 1.914 176.673 174.700 0.099 0.000 1.035 8 T CA 1.747 63.911 62.100 0.106 0.000 1.151 8 T CB -0.327 68.637 68.868 0.159 0.000 0.862 8 T HN 0.258 nan 8.240 nan 0.000 0.438 9 V N 0.421 120.399 119.914 0.106 0.000 2.809 9 V HA -0.016 4.104 4.120 -0.000 0.000 0.256 9 V C 2.122 178.218 176.094 0.005 0.000 1.080 9 V CA 1.282 63.615 62.300 0.055 0.000 1.102 9 V CB -0.434 31.403 31.823 0.023 0.000 0.705 9 V HN 0.350 nan 8.190 nan 0.000 0.475 10 V N -0.128 119.788 119.914 0.003 0.000 2.500 10 V HA 0.008 4.128 4.120 -0.000 0.000 0.243 10 V C 2.433 178.557 176.094 0.051 0.000 1.039 10 V CA 1.798 64.093 62.300 -0.009 0.000 1.053 10 V CB -0.046 31.784 31.823 0.011 0.000 0.695 10 V HN 0.504 nan 8.190 nan 0.000 0.463 11 L N 0.269 121.528 121.223 0.060 0.000 2.046 11 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 11 L C 2.725 179.618 176.870 0.038 0.000 1.077 11 L CA 1.698 56.570 54.840 0.054 0.000 0.747 11 L CB -0.830 41.253 42.059 0.039 0.000 0.896 11 L HN 0.371 nan 8.230 nan 0.000 0.432 12 A N 0.050 122.890 122.820 0.033 0.000 1.902 12 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 12 A C 2.538 180.135 177.584 0.021 0.000 1.181 12 A CA 1.801 53.853 52.037 0.025 0.000 0.623 12 A CB -0.688 18.330 19.000 0.030 0.000 0.818 12 A HN 0.406 nan 8.150 nan 0.000 0.443 13 A N -0.652 122.178 122.820 0.016 0.000 1.873 13 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 13 A C 2.410 180.016 177.584 0.035 0.000 1.186 13 A CA 1.930 53.972 52.037 0.008 0.000 0.616 13 A CB -1.000 17.982 19.000 -0.031 0.000 0.823 13 A HN 0.443 nan 8.150 nan 0.000 0.442 14 S N 0.039 115.780 115.700 0.069 0.000 2.380 14 S HA -0.282 4.188 4.470 -0.000 0.000 0.229 14 S C 2.324 176.953 174.600 0.048 0.000 1.050 14 S CA 1.859 60.118 58.200 0.098 0.000 1.100 14 S CB -0.732 62.541 63.200 0.122 0.000 0.984 14 S HN 0.900 nan 8.310 nan 0.000 0.434 15 A N 0.800 123.634 122.820 0.024 0.000 1.917 15 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 15 A C 2.375 179.967 177.584 0.015 0.000 1.182 15 A CA 1.935 53.977 52.037 0.008 0.000 0.633 15 A CB -1.007 17.993 19.000 -0.001 0.000 0.819 15 A HN 0.370 nan 8.150 nan 0.000 0.448 16 V N -0.308 119.617 119.914 0.019 0.000 2.343 16 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 16 V C 2.782 178.890 176.094 0.024 0.000 1.051 16 V CA 2.021 64.331 62.300 0.018 0.000 1.036 16 V CB -1.347 30.485 31.823 0.014 0.000 0.654 16 V HN 0.631 nan 8.190 nan 0.000 0.451 17 G N -0.753 108.068 108.800 0.034 0.000 2.421 17 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 17 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 17 G C 1.755 176.680 174.900 0.042 0.000 1.143 17 G CA 0.951 46.077 45.100 0.043 0.000 0.784 17 G HN 0.586 nan 8.290 nan 0.000 0.541 18 A N 1.215 124.058 122.820 0.038 0.000 1.851 18 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 18 A C 2.773 180.374 177.584 0.028 0.000 1.195 18 A CA 2.240 54.296 52.037 0.032 0.000 0.622 18 A CB -1.357 17.654 19.000 0.018 0.000 0.831 18 A HN 0.589 nan 8.150 nan 0.000 0.444 19 G N -1.036 107.777 108.800 0.022 0.000 2.556 19 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 19 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 19 G C 1.563 176.476 174.900 0.021 0.000 1.156 19 G CA 1.945 47.056 45.100 0.019 0.000 0.766 19 G HN 0.490 nan 8.290 nan 0.000 0.583 20 T N 1.365 115.933 114.554 0.024 0.000 2.896 20 T HA 0.213 4.563 4.350 -0.000 0.000 0.263 20 T C 2.802 177.519 174.700 0.028 0.000 1.050 20 T CA 1.195 63.309 62.100 0.023 0.000 1.140 20 T CB -0.311 68.571 68.868 0.023 0.000 0.877 20 T HN 0.401 nan 8.240 nan 0.000 0.457 21 A N 2.250 125.090 122.820 0.034 0.000 1.940 21 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 21 A C 2.206 179.811 177.584 0.036 0.000 1.176 21 A CA 1.366 53.427 52.037 0.040 0.000 0.631 21 A CB -0.615 18.413 19.000 0.047 0.000 0.814 21 A HN 0.311 nan 8.150 nan 0.000 0.446 22 M N -0.443 119.175 119.600 0.031 0.000 2.557 22 M HA 0.057 4.537 4.480 -0.000 0.000 0.259 22 M C 1.798 178.110 176.300 0.019 0.000 1.086 22 M CA 0.644 55.959 55.300 0.026 0.000 1.096 22 M CB -1.142 31.472 32.600 0.024 0.000 1.424 22 M HN 0.438 nan 8.290 nan 0.000 0.488 23 I N 0.343 120.925 120.570 0.019 0.000 2.502 23 I HA -0.267 3.903 4.170 -0.000 0.000 0.258 23 I C 2.423 178.548 176.117 0.013 0.000 1.172 23 I CA 0.968 62.278 61.300 0.015 0.000 1.430 23 I CB -0.573 37.436 38.000 0.015 0.000 1.086 23 I HN 0.217 nan 8.210 nan 0.000 0.440 24 A N 0.914 123.744 122.820 0.016 0.000 2.019 24 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 24 A C 2.388 179.973 177.584 0.001 0.000 1.164 24 A CA 1.615 53.660 52.037 0.012 0.000 0.644 24 A CB -1.141 17.872 19.000 0.021 0.000 0.805 24 A HN 0.468 nan 8.150 nan 0.000 0.449 25 G N -0.092 108.709 108.800 0.001 0.000 2.559 25 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.216 25 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.216 25 G C 1.305 176.204 174.900 -0.003 0.000 1.126 25 G CA 0.749 45.846 45.100 -0.005 0.000 0.778 25 G HN 0.520 nan 8.290 nan 0.000 0.543 26 I N 1.227 121.798 120.570 0.001 0.000 2.367 26 I HA -0.229 3.941 4.170 -0.000 0.000 0.256 26 I C 2.845 178.961 176.117 -0.001 0.000 1.132 26 I CA 1.126 62.427 61.300 0.002 0.000 1.397 26 I CB -0.165 37.837 38.000 0.003 0.000 1.074 26 I HN 0.267 nan 8.210 nan 0.000 0.435 27 G N 1.024 109.821 108.800 -0.005 0.000 2.425 27 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.213 27 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.213 27 G C -0.560 174.335 174.900 -0.009 0.000 1.201 27 G CA 0.412 45.506 45.100 -0.009 0.000 0.799 27 G HN 0.293 nan 8.290 nan 0.000 0.534 28 P HA -0.048 nan 4.420 nan 0.000 0.215 28 P C 2.179 179.479 177.300 -0.001 0.000 1.153 28 P CA 1.749 64.840 63.100 -0.015 0.000 0.853 28 P CB -0.433 31.249 31.700 -0.030 0.000 0.788 29 G N -0.367 108.434 108.800 0.001 0.000 2.505 29 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 29 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 29 G C 1.593 176.505 174.900 0.020 0.000 1.145 29 G CA 1.057 46.162 45.100 0.009 0.000 0.761 29 G HN 0.186 nan 8.290 nan 0.000 0.571 30 V N 1.063 120.989 119.914 0.020 0.000 2.273 30 V HA 0.051 4.171 4.120 -0.000 0.000 0.242 30 V C 3.120 179.247 176.094 0.054 0.000 1.035 30 V CA 1.948 64.266 62.300 0.031 0.000 1.013 30 V CB -0.991 30.840 31.823 0.014 0.000 0.652 30 V HN 0.429 nan 8.190 nan 0.000 0.452 31 G N -0.715 108.108 108.800 0.038 0.000 2.408 31 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 31 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 31 G C 1.434 176.391 174.900 0.095 0.000 1.150 31 G CA 0.629 45.763 45.100 0.056 0.000 0.776 31 G HN 0.594 nan 8.290 nan 0.000 0.542 32 Q N 0.110 119.944 119.800 0.057 0.000 2.378 32 Q HA 0.098 4.438 4.340 -0.000 0.000 0.205 32 Q C 2.677 178.707 176.000 0.049 0.000 0.954 32 Q CA 0.600 56.431 55.803 0.048 0.000 0.901 32 Q CB -0.038 28.712 28.738 0.020 0.000 0.981 32 Q HN 0.427 nan 8.270 nan 0.000 0.483 33 G N 0.439 109.275 108.800 0.060 0.000 2.403 33 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 33 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 33 G C 1.178 176.117 174.900 0.064 0.000 1.154 33 G CA 0.453 45.583 45.100 0.050 0.000 0.784 33 G HN 0.372 nan 8.290 nan 0.000 0.538 34 Y N 1.908 122.204 120.300 -0.006 0.000 2.163 34 Y HA 0.095 4.645 4.550 -0.000 0.000 0.288 34 Y C 2.896 178.793 175.900 -0.005 0.000 1.136 34 Y CA 1.425 59.522 58.100 -0.005 0.000 1.147 34 Y CB -0.317 38.140 38.460 -0.004 0.000 0.987 34 Y HN 0.231 nan 8.280 nan 0.000 0.509 35 A N 0.800 123.657 122.820 0.062 0.000 1.940 35 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 35 A C 2.407 179.936 177.584 -0.092 0.000 1.176 35 A CA 2.022 54.045 52.037 -0.024 0.000 0.631 35 A CB -1.548 17.483 19.000 0.051 0.000 0.814 35 A HN 0.649 nan 8.150 nan 0.000 0.446 36 A N -0.571 122.213 122.820 -0.060 0.000 1.902 36 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 36 A C 2.405 179.932 177.584 -0.094 0.000 1.181 36 A CA 1.986 53.988 52.037 -0.059 0.000 0.623 36 A CB -1.334 17.648 19.000 -0.029 0.000 0.818 36 A HN 0.735 nan 8.150 nan 0.000 0.443 37 G N -0.422 108.294 108.800 -0.141 0.000 2.402 37 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 37 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 37 G C 1.565 176.349 174.900 -0.193 0.000 1.162 37 G CA 0.921 45.927 45.100 -0.157 0.000 0.777 37 G HN 0.398 nan 8.290 nan 0.000 0.539 38 K N 1.038 121.259 120.400 -0.299 0.000 2.148 38 K HA 0.101 4.421 4.320 -0.000 0.000 0.204 38 K C 2.746 179.265 176.600 -0.135 0.000 1.050 38 K CA 1.086 57.221 56.287 -0.253 0.000 0.942 38 K CB -0.588 31.710 32.500 -0.337 0.000 0.724 38 K HN 0.283 nan 8.250 nan 0.000 0.446 39 A N 1.034 123.788 122.820 -0.110 0.000 1.929 39 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 39 A C 2.488 180.038 177.584 -0.057 0.000 1.176 39 A CA 1.124 53.121 52.037 -0.067 0.000 0.628 39 A CB -0.553 18.417 19.000 -0.050 0.000 0.816 39 A HN 0.032 nan 8.150 nan 0.000 0.444 40 V N 0.210 120.087 119.914 -0.063 0.000 2.287 40 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 40 V C 2.531 178.597 176.094 -0.047 0.000 1.053 40 V CA 2.434 64.704 62.300 -0.049 0.000 1.027 40 V CB -0.738 31.056 31.823 -0.049 0.000 0.646 40 V HN 0.771 nan 8.190 nan 0.000 0.447 41 E N -0.005 120.159 120.200 -0.060 0.000 2.051 41 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 41 E C 2.380 178.956 176.600 -0.040 0.000 0.991 41 E CA 1.667 58.037 56.400 -0.051 0.000 0.799 41 E CB -0.109 29.551 29.700 -0.066 0.000 0.748 41 E HN 0.580 nan 8.360 nan 0.000 0.449 42 S N 0.163 115.837 115.700 -0.044 0.000 2.356 42 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 42 S C 2.143 176.728 174.600 -0.025 0.000 1.032 42 S CA 1.375 59.556 58.200 -0.032 0.000 1.005 42 S CB -0.269 62.911 63.200 -0.033 0.000 0.867 42 S HN 0.421 nan 8.310 nan 0.000 0.449 43 V N 0.506 120.405 119.914 -0.026 0.000 2.759 43 V HA -0.012 4.108 4.120 -0.000 0.000 0.256 43 V C 2.245 178.328 176.094 -0.018 0.000 1.080 43 V CA 1.280 63.568 62.300 -0.020 0.000 1.101 43 V CB -1.539 30.273 31.823 -0.019 0.000 0.698 43 V HN 0.411 nan 8.190 nan 0.000 0.477 44 A N 1.033 123.841 122.820 -0.020 0.000 1.855 44 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 44 A C 2.527 180.102 177.584 -0.014 0.000 1.191 44 A CA 1.927 53.953 52.037 -0.017 0.000 0.613 44 A CB -0.629 18.360 19.000 -0.019 0.000 0.829 44 A HN 0.513 nan 8.150 nan 0.000 0.442 45 R N -0.602 119.889 120.500 -0.015 0.000 2.148 45 R HA -0.028 4.312 4.340 -0.000 0.000 0.223 45 R C 0.104 176.397 176.300 -0.010 0.000 1.088 45 R CA 1.317 57.410 56.100 -0.012 0.000 0.985 45 R CB -0.039 30.254 30.300 -0.013 0.000 0.880 45 R HN 0.618 nan 8.270 nan 0.000 0.451 46 Q N -0.575 119.218 119.800 -0.012 0.000 3.048 46 Q HA 0.202 4.542 4.340 -0.000 0.000 0.337 46 Q C -2.277 173.717 176.000 -0.010 0.000 0.845 46 Q CA -1.610 54.187 55.803 -0.010 0.000 0.942 46 Q CB 2.033 30.766 28.738 -0.009 0.000 1.454 46 Q HN 0.162 nan 8.270 nan 0.000 0.392 47 P HA -0.216 nan 4.420 nan 0.000 0.217 47 P C 0.610 177.905 177.300 -0.008 0.000 1.148 47 P CA 1.446 64.540 63.100 -0.009 0.000 0.834 47 P CB 0.421 32.116 31.700 -0.008 0.000 0.783 48 E N -0.810 119.387 120.200 -0.006 0.000 2.274 48 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 48 E C 1.771 178.368 176.600 -0.006 0.000 0.996 48 E CA 0.925 57.321 56.400 -0.005 0.000 0.840 48 E CB -0.748 28.950 29.700 -0.005 0.000 0.772 48 E HN 0.181 nan 8.360 nan 0.000 0.491 49 A N 0.526 123.342 122.820 -0.007 0.000 2.337 49 A HA 0.053 4.373 4.320 -0.000 0.000 0.227 49 A C 1.696 179.275 177.584 -0.008 0.000 1.259 49 A CA 0.045 52.078 52.037 -0.007 0.000 0.870 49 A CB -0.281 18.714 19.000 -0.007 0.000 0.927 49 A HN 0.064 nan 8.150 nan 0.000 0.497 50 K N 0.316 120.710 120.400 -0.008 0.000 2.020 50 K HA -0.186 4.134 4.320 -0.000 0.000 0.212 50 K C 2.065 178.660 176.600 -0.008 0.000 1.050 50 K CA 1.802 58.084 56.287 -0.009 0.000 0.929 50 K CB -0.609 31.886 32.500 -0.009 0.000 0.714 50 K HN 0.401 nan 8.250 nan 0.000 0.443 51 G N 1.028 109.824 108.800 -0.006 0.000 2.574 51 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 51 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 51 G C 1.063 175.960 174.900 -0.005 0.000 1.173 51 G CA 1.703 46.800 45.100 -0.005 0.000 0.772 51 G HN 0.410 nan 8.290 nan 0.000 0.585 52 D N -0.038 120.359 120.400 -0.005 0.000 2.194 52 D HA 0.051 4.691 4.640 -0.000 0.000 0.204 52 D C 2.579 178.875 176.300 -0.005 0.000 0.964 52 D CA 0.134 54.132 54.000 -0.004 0.000 0.846 52 D CB -0.076 40.722 40.800 -0.003 0.000 0.962 52 D HN 0.405 nan 8.370 nan 0.000 0.490 53 I N 0.121 120.686 120.570 -0.008 0.000 2.252 53 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 53 I C 1.847 177.956 176.117 -0.012 0.000 1.102 53 I CA 0.783 62.076 61.300 -0.012 0.000 1.385 53 I CB -0.027 37.963 38.000 -0.016 0.000 1.064 53 I HN -0.048 nan 8.210 nan 0.000 0.414 54 I N 0.208 120.772 120.570 -0.011 0.000 2.406 54 I HA -0.221 3.949 4.170 -0.000 0.000 0.249 54 I C 2.756 178.869 176.117 -0.007 0.000 1.122 54 I CA 1.328 62.622 61.300 -0.010 0.000 1.431 54 I CB -0.436 37.558 38.000 -0.009 0.000 1.087 54 I HN 0.231 nan 8.210 nan 0.000 0.424 55 S N -0.064 115.633 115.700 -0.005 0.000 2.356 55 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 55 S C 2.097 176.696 174.600 -0.001 0.000 1.032 55 S CA 1.951 60.149 58.200 -0.003 0.000 1.005 55 S CB -1.081 62.118 63.200 -0.002 0.000 0.867 55 S HN 0.396 nan 8.310 nan 0.000 0.449 56 T N 2.634 117.187 114.554 -0.001 0.000 2.674 56 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 56 T C 1.783 176.485 174.700 0.003 0.000 1.039 56 T CA 1.674 63.775 62.100 0.002 0.000 1.150 56 T CB -0.548 68.322 68.868 0.002 0.000 0.864 56 T HN 0.504 nan 8.240 nan 0.000 0.427 57 M N 0.917 120.516 119.600 -0.002 0.000 2.089 57 M HA -0.159 4.321 4.480 -0.000 0.000 0.257 57 M C 2.091 178.392 176.300 0.001 0.000 1.071 57 M CA 1.785 57.084 55.300 -0.002 0.000 1.096 57 M CB -0.338 32.256 32.600 -0.011 0.000 1.330 57 M HN 0.099 nan 8.290 nan 0.000 0.403 58 V N 0.427 120.340 119.914 -0.001 0.000 2.591 58 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 58 V C 2.353 178.447 176.094 0.000 0.000 1.053 58 V CA 1.288 63.587 62.300 -0.002 0.000 1.068 58 V CB -0.480 31.341 31.823 -0.003 0.000 0.689 58 V HN 0.569 nan 8.190 nan 0.000 0.462 59 L N 0.296 121.520 121.223 0.002 0.000 2.046 59 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 59 L C 2.243 179.116 176.870 0.004 0.000 1.077 59 L CA 2.147 56.988 54.840 0.003 0.000 0.747 59 L CB -0.684 41.378 42.059 0.005 0.000 0.896 59 L HN 0.465 nan 8.230 nan 0.000 0.432 60 G N -1.811 106.994 108.800 0.008 0.000 2.492 60 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.214 60 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.214 60 G C 1.362 176.268 174.900 0.011 0.000 1.147 60 G CA -0.044 45.064 45.100 0.012 0.000 0.809 60 G HN 0.377 nan 8.290 nan 0.000 0.533 61 Q N 0.449 120.255 119.800 0.010 0.000 2.050 61 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 61 Q C 3.024 179.019 176.000 -0.008 0.000 0.980 61 Q CA 1.345 57.151 55.803 0.004 0.000 0.840 61 Q CB -0.299 28.441 28.738 0.004 0.000 0.898 61 Q HN 0.435 nan 8.270 nan 0.000 0.424 62 A N 0.599 123.414 122.820 -0.008 0.000 1.884 62 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 62 A C 2.378 179.948 177.584 -0.023 0.000 1.197 62 A CA 1.903 53.931 52.037 -0.015 0.000 0.637 62 A CB -1.085 17.910 19.000 -0.008 0.000 0.827 62 A HN 0.239 nan 8.150 nan 0.000 0.450 63 V N -0.279 119.626 119.914 -0.015 0.000 2.324 63 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 63 V C 2.964 179.036 176.094 -0.038 0.000 1.060 63 V CA 2.115 64.404 62.300 -0.018 0.000 1.042 63 V CB -1.170 30.651 31.823 -0.003 0.000 0.650 63 V HN 0.653 nan 8.190 nan 0.000 0.450 64 A N -0.541 122.262 122.820 -0.029 0.000 2.172 64 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 64 A C 2.104 179.651 177.584 -0.062 0.000 1.154 64 A CA 1.554 53.569 52.037 -0.037 0.000 0.701 64 A CB -0.404 18.589 19.000 -0.012 0.000 0.789 64 A HN 0.581 nan 8.150 nan 0.000 0.465 65 E N 0.659 120.816 120.200 -0.071 0.000 2.285 65 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 65 E C 2.083 178.580 176.600 -0.171 0.000 0.997 65 E CA 1.198 57.543 56.400 -0.091 0.000 0.845 65 E CB -0.301 29.360 29.700 -0.065 0.000 0.782 65 E HN 0.666 nan 8.360 nan 0.000 0.491 66 S N -0.465 115.094 115.700 -0.235 0.000 2.372 66 S HA -0.305 4.165 4.470 -0.000 0.000 0.227 66 S C 2.240 176.284 174.600 -0.926 0.000 1.044 66 S CA 2.203 60.118 58.200 -0.475 0.000 1.050 66 S CB -1.622 61.337 63.200 -0.402 0.000 0.901 66 S HN 0.481 nan 8.310 nan 0.000 0.447 67 T N -1.112 113.044 114.554 -0.665 0.000 2.881 67 T HA 0.109 4.459 4.350 -0.000 0.000 0.270 67 T C 1.965 176.535 174.700 -0.217 0.000 1.068 67 T CA 1.266 63.090 62.100 -0.460 0.000 1.131 67 T CB -1.238 67.546 68.868 -0.140 0.000 0.871 67 T HN 0.543 nan 8.240 nan 0.000 0.479 68 G N 1.319 110.016 108.800 -0.172 0.000 2.448 68 G HA2 0.015 3.975 3.960 -0.000 0.000 0.218 68 G HA3 0.015 3.975 3.960 -0.000 0.000 0.218 68 G C 1.436 176.299 174.900 -0.061 0.000 1.135 68 G CA 0.469 45.522 45.100 -0.079 0.000 0.784 68 G HN 0.459 nan 8.290 nan 0.000 0.543 69 I N 0.238 120.736 120.570 -0.119 0.000 2.286 69 I HA -0.025 4.145 4.170 -0.000 0.000 0.245 69 I C 2.444 178.604 176.117 0.072 0.000 1.104 69 I CA 0.407 61.681 61.300 -0.044 0.000 1.397 69 I CB -1.245 36.713 38.000 -0.070 0.000 1.072 69 I HN 0.131 nan 8.210 nan 0.000 0.417 70 Y N 1.366 121.672 120.300 0.010 0.000 2.114 70 Y HA -0.129 4.421 4.550 -0.000 0.000 0.284 70 Y C 3.005 178.912 175.900 0.012 0.000 1.143 70 Y CA 0.727 58.833 58.100 0.009 0.000 1.135 70 Y CB -1.545 36.920 38.460 0.008 0.000 0.980 70 Y HN 0.084 nan 8.280 nan 0.000 0.499 71 S N 0.286 116.086 115.700 0.166 0.000 2.372 71 S HA -0.211 4.259 4.470 -0.000 0.000 0.227 71 S C 2.127 176.774 174.600 0.077 0.000 1.044 71 S CA 1.582 59.841 58.200 0.097 0.000 1.050 71 S CB -0.829 62.408 63.200 0.062 0.000 0.901 71 S HN 0.364 nan 8.310 nan 0.000 0.447 72 L N 1.680 122.944 121.223 0.067 0.000 2.079 72 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 72 L C 2.105 179.017 176.870 0.070 0.000 1.081 72 L CA 1.585 56.460 54.840 0.059 0.000 0.752 72 L CB -0.659 41.426 42.059 0.044 0.000 0.896 72 L HN 0.157 nan 8.230 nan 0.000 0.433 73 V N -0.638 119.326 119.914 0.083 0.000 2.548 73 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 73 V C 2.431 178.560 176.094 0.059 0.000 1.055 73 V CA 1.762 64.106 62.300 0.073 0.000 1.065 73 V CB -0.297 31.577 31.823 0.085 0.000 0.681 73 V HN 0.409 nan 8.190 nan 0.000 0.462 74 I N 0.088 120.696 120.570 0.062 0.000 2.406 74 I HA -0.126 4.044 4.170 -0.000 0.000 0.249 74 I C 2.606 178.749 176.117 0.043 0.000 1.122 74 I CA 1.129 62.455 61.300 0.043 0.000 1.431 74 I CB -0.389 37.639 38.000 0.046 0.000 1.087 74 I HN 0.269 nan 8.210 nan 0.000 0.424 75 A N 0.922 123.774 122.820 0.053 0.000 1.883 75 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 75 A C 2.251 179.872 177.584 0.061 0.000 1.186 75 A CA 1.509 53.575 52.037 0.049 0.000 0.624 75 A CB -0.858 18.172 19.000 0.050 0.000 0.822 75 A HN 0.382 nan 8.150 nan 0.000 0.444 76 L N -0.724 120.555 121.223 0.093 0.000 2.141 76 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 76 L C 2.457 179.414 176.870 0.146 0.000 1.094 76 L CA 0.865 55.806 54.840 0.168 0.000 0.763 76 L CB -0.434 41.720 42.059 0.158 0.000 0.908 76 L HN 0.386 nan 8.230 nan 0.000 0.437 77 I N -0.242 120.370 120.570 0.071 0.000 2.142 77 I HA -0.327 3.843 4.170 -0.000 0.000 0.240 77 I C 2.413 178.528 176.117 -0.004 0.000 1.078 77 I CA 1.453 62.769 61.300 0.027 0.000 1.343 77 I CB -0.216 37.775 38.000 -0.015 0.000 1.046 77 I HN 0.208 nan 8.210 nan 0.000 0.405 78 L N 0.085 121.302 121.223 -0.010 0.000 2.079 78 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 78 L C 2.466 179.316 176.870 -0.033 0.000 1.081 78 L CA 1.229 56.059 54.840 -0.017 0.000 0.752 78 L CB -0.423 41.648 42.059 0.022 0.000 0.896 78 L HN 0.301 nan 8.230 nan 0.000 0.433 79 L N -1.985 119.204 121.223 -0.057 0.000 2.049 79 L HA -0.172 4.168 4.340 -0.000 0.000 0.203 79 L C 2.044 178.736 176.870 -0.297 0.000 1.074 79 L CA 1.652 56.360 54.840 -0.220 0.000 0.749 79 L CB -0.407 41.437 42.059 -0.358 0.000 0.907 79 L HN 0.240 nan 8.230 nan 0.000 0.439 80 Y N -1.243 119.055 120.300 -0.002 0.000 2.444 80 Y HA 0.357 4.907 4.550 -0.000 0.000 0.252 80 Y C 0.965 176.857 175.900 -0.013 0.000 1.091 80 Y CA -0.042 58.055 58.100 -0.004 0.000 1.276 80 Y CB 0.660 39.118 38.460 -0.003 0.000 1.170 80 Y HN 0.027 nan 8.280 nan 0.000 0.517 81 A N 0.918 123.809 122.820 0.117 0.000 3.258 81 A HA 0.191 4.511 4.320 -0.000 0.000 0.318 81 A C -0.821 176.751 177.584 -0.021 0.000 0.990 81 A CA -0.593 51.471 52.037 0.045 0.000 0.885 81 A CB -0.365 18.656 19.000 0.034 0.000 1.090 81 A HN 0.201 nan 8.150 nan 0.000 0.479 82 N N 2.074 120.758 118.700 -0.027 0.000 2.475 82 N HA 0.159 4.899 4.740 -0.000 0.000 0.267 82 N C -1.763 173.667 175.510 -0.134 0.000 1.169 82 N CA -0.917 52.088 53.050 -0.074 0.000 0.947 82 N CB 1.435 39.911 38.487 -0.017 0.000 1.061 82 N HN 0.183 nan 8.380 nan 0.000 0.466 83 P HA 0.107 nan 4.420 nan 0.000 0.245 83 P C 0.489 177.626 177.300 -0.272 0.000 1.206 83 P CA 0.694 63.579 63.100 -0.357 0.000 0.781 83 P CB 0.101 31.475 31.700 -0.544 0.000 0.994 84 F N -0.411 119.538 119.950 -0.001 0.000 2.505 84 F HA -0.029 4.498 4.527 0.000 0.000 0.289 84 F C 2.275 178.072 175.800 -0.005 0.000 1.101 84 F CA 0.168 58.165 58.000 -0.005 0.000 1.446 84 F CB -0.471 38.524 39.000 -0.008 0.000 1.123 84 F HN -0.278 nan 8.300 nan 0.000 0.564 85 V N -1.632 118.370 119.914 0.148 0.000 2.626 85 V HA -0.012 4.108 4.120 -0.000 0.000 0.252 85 V C 2.172 178.302 176.094 0.061 0.000 1.067 85 V CA 1.985 64.340 62.300 0.092 0.000 1.081 85 V CB -1.568 30.295 31.823 0.065 0.000 0.686 85 V HN 0.282 nan 8.190 nan 0.000 0.468 86 G N 0.608 109.436 108.800 0.047 0.000 2.422 86 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.218 86 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.218 86 G C 1.495 176.419 174.900 0.040 0.000 1.140 86 G CA 0.948 46.068 45.100 0.033 0.000 0.775 86 G HN 0.551 nan 8.290 nan 0.000 0.545 87 L N 0.122 121.383 121.223 0.063 0.000 2.552 87 L HA 0.235 4.575 4.340 -0.000 0.000 0.227 87 L C 0.596 177.494 176.870 0.047 0.000 1.146 87 L CA -0.113 54.765 54.840 0.064 0.000 0.858 87 L CB -0.165 41.958 42.059 0.106 0.000 0.969 87 L HN 0.098 nan 8.230 nan 0.000 0.451 88 L N 0.934 122.184 121.223 0.044 0.000 2.268 88 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 88 L C 1.005 177.885 176.870 0.016 0.000 1.064 88 L CA -0.179 54.675 54.840 0.024 0.000 0.824 88 L CB 0.340 42.414 42.059 0.024 0.000 1.202 88 L HN 0.230 nan 8.230 nan 0.000 0.433 89 G N 0.000 108.804 108.800 0.007 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 45.104 45.100 0.006 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925