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_n 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.500 32.600 -0.167 0.000 1.302 2 D N 3.035 123.480 120.400 0.075 0.000 2.283 2 D HA 0.207 4.847 4.640 -0.000 0.000 0.248 2 D C 0.456 176.801 176.300 0.075 0.000 1.072 2 D CA -0.480 53.566 54.000 0.078 0.000 0.929 2 D CB 1.403 42.263 40.800 0.100 0.000 1.182 2 D HN 0.750 nan 8.370 nan 0.000 0.433 3 M N 1.604 121.236 119.600 0.054 0.000 2.319 3 M HA -0.036 4.444 4.480 -0.000 0.000 0.265 3 M C 1.692 178.034 176.300 0.070 0.000 1.068 3 M CA 0.738 56.064 55.300 0.044 0.000 1.118 3 M CB -0.475 32.145 32.600 0.032 0.000 1.395 3 M HN 0.525 nan 8.290 nan 0.000 0.435 4 L N -0.518 120.758 121.223 0.089 0.000 2.046 4 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 4 L C 2.126 179.096 176.870 0.166 0.000 1.077 4 L CA 1.926 56.824 54.840 0.097 0.000 0.747 4 L CB -0.893 41.209 42.059 0.073 0.000 0.896 4 L HN 0.478 nan 8.230 nan 0.000 0.432 5 F N -0.681 119.269 119.950 -0.000 0.000 2.206 5 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 5 F C 2.237 178.035 175.800 -0.004 0.000 1.090 5 F CA 0.734 58.732 58.000 -0.003 0.000 1.323 5 F CB 0.036 39.034 39.000 -0.004 0.000 1.028 5 F HN 0.205 nan 8.300 nan 0.000 0.492 6 A N 0.793 123.627 122.820 0.023 0.000 1.877 6 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 6 A C 2.115 179.701 177.584 0.003 0.000 1.186 6 A CA 1.772 53.765 52.037 -0.074 0.000 0.620 6 A CB -0.679 18.279 19.000 -0.071 0.000 0.822 6 A HN 0.386 nan 8.150 nan 0.000 0.443 7 K N -0.906 119.520 120.400 0.043 0.000 2.009 7 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 7 K C 2.195 178.833 176.600 0.064 0.000 1.049 7 K CA 1.901 58.219 56.287 0.052 0.000 0.929 7 K CB -0.588 31.944 32.500 0.052 0.000 0.714 7 K HN 0.472 nan 8.250 nan 0.000 0.440 8 T N 1.119 115.730 114.554 0.096 0.000 2.624 8 T HA -0.193 4.156 4.350 -0.000 0.000 0.268 8 T C 1.920 176.679 174.700 0.099 0.000 1.041 8 T CA 1.872 64.034 62.100 0.104 0.000 1.159 8 T CB -0.465 68.492 68.868 0.148 0.000 0.863 8 T HN 0.251 nan 8.240 nan 0.000 0.434 9 V N 0.528 120.511 119.914 0.115 0.000 2.427 9 V HA -0.072 4.048 4.120 -0.000 0.000 0.248 9 V C 2.304 178.403 176.094 0.007 0.000 1.051 9 V CA 1.458 63.796 62.300 0.064 0.000 1.048 9 V CB -0.708 31.143 31.823 0.047 0.000 0.666 9 V HN 0.357 nan 8.190 nan 0.000 0.456 10 V N 0.184 120.096 119.914 -0.004 0.000 2.379 10 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 10 V C 2.555 178.666 176.094 0.029 0.000 1.044 10 V CA 2.374 64.659 62.300 -0.024 0.000 1.036 10 V CB -0.327 31.492 31.823 -0.006 0.000 0.664 10 V HN 0.562 nan 8.190 nan 0.000 0.453 11 L N -0.133 121.119 121.223 0.049 0.000 2.056 11 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 11 L C 2.729 179.617 176.870 0.030 0.000 1.078 11 L CA 1.513 56.382 54.840 0.048 0.000 0.749 11 L CB -0.889 41.192 42.059 0.036 0.000 0.901 11 L HN 0.361 nan 8.230 nan 0.000 0.433 12 A N 0.309 123.144 122.820 0.025 0.000 1.908 12 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 12 A C 2.497 180.087 177.584 0.010 0.000 1.181 12 A CA 1.810 53.857 52.037 0.017 0.000 0.627 12 A CB -0.662 18.351 19.000 0.023 0.000 0.818 12 A HN 0.403 nan 8.150 nan 0.000 0.445 13 A N -0.684 122.135 122.820 -0.001 0.000 2.066 13 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 13 A C 2.272 179.862 177.584 0.011 0.000 1.157 13 A CA 1.719 53.748 52.037 -0.014 0.000 0.670 13 A CB -0.520 18.445 19.000 -0.058 0.000 0.804 13 A HN 0.461 nan 8.150 nan 0.000 0.453 14 S N -0.037 115.688 115.700 0.041 0.000 2.436 14 S HA 0.153 4.623 4.470 -0.000 0.000 0.228 14 S C 2.190 176.816 174.600 0.043 0.000 1.014 14 S CA 0.706 58.957 58.200 0.084 0.000 0.950 14 S CB -0.212 63.073 63.200 0.140 0.000 0.784 14 S HN 0.747 nan 8.310 nan 0.000 0.504 15 A N 1.605 124.436 122.820 0.019 0.000 1.858 15 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 15 A C 2.304 179.895 177.584 0.011 0.000 1.190 15 A CA 1.534 53.573 52.037 0.004 0.000 0.617 15 A CB -0.972 18.026 19.000 -0.003 0.000 0.827 15 A HN 0.332 nan 8.150 nan 0.000 0.443 16 V N -0.081 119.841 119.914 0.012 0.000 2.427 16 V HA -0.152 3.967 4.120 -0.000 0.000 0.248 16 V C 2.765 178.870 176.094 0.018 0.000 1.051 16 V CA 1.912 64.219 62.300 0.012 0.000 1.048 16 V CB -1.353 30.474 31.823 0.007 0.000 0.666 16 V HN 0.624 nan 8.190 nan 0.000 0.456 17 G N -0.661 108.155 108.800 0.027 0.000 2.422 17 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.218 17 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.218 17 G C 1.722 176.648 174.900 0.043 0.000 1.140 17 G CA 0.963 46.086 45.100 0.039 0.000 0.775 17 G HN 0.585 nan 8.290 nan 0.000 0.545 18 A N 1.056 123.899 122.820 0.038 0.000 1.841 18 A HA 0.202 4.522 4.320 -0.000 0.000 0.214 18 A C 2.729 180.330 177.584 0.028 0.000 1.195 18 A CA 2.019 54.076 52.037 0.033 0.000 0.611 18 A CB -1.174 17.837 19.000 0.018 0.000 0.835 18 A HN 0.482 nan 8.150 nan 0.000 0.443 19 G N -1.354 107.459 108.800 0.021 0.000 2.422 19 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 19 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 19 G C 1.539 176.452 174.900 0.020 0.000 1.146 19 G CA 1.674 46.785 45.100 0.018 0.000 0.769 19 G HN 0.435 nan 8.290 nan 0.000 0.547 20 T N 1.461 116.028 114.554 0.022 0.000 2.821 20 T HA 0.075 4.425 4.350 -0.000 0.000 0.267 20 T C 2.795 177.512 174.700 0.027 0.000 1.046 20 T CA 1.268 63.381 62.100 0.022 0.000 1.139 20 T CB -0.314 68.567 68.868 0.021 0.000 0.871 20 T HN 0.362 nan 8.240 nan 0.000 0.454 21 A N 1.503 124.343 122.820 0.034 0.000 2.076 21 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 21 A C 2.109 179.716 177.584 0.038 0.000 1.160 21 A CA 1.163 53.224 52.037 0.041 0.000 0.653 21 A CB -0.496 18.534 19.000 0.049 0.000 0.801 21 A HN 0.346 nan 8.150 nan 0.000 0.455 22 M N -0.769 118.849 119.600 0.031 0.000 2.595 22 M HA 0.175 4.655 4.480 -0.000 0.000 0.248 22 M C 1.569 177.881 176.300 0.021 0.000 1.119 22 M CA 0.611 55.927 55.300 0.027 0.000 1.079 22 M CB -0.786 31.829 32.600 0.025 0.000 1.472 22 M HN 0.425 nan 8.290 nan 0.000 0.501 23 I N 0.164 120.746 120.570 0.021 0.000 2.676 23 I HA -0.152 4.018 4.170 -0.000 0.000 0.259 23 I C 2.361 178.487 176.117 0.015 0.000 1.194 23 I CA 0.490 61.800 61.300 0.016 0.000 1.473 23 I CB -0.386 37.623 38.000 0.016 0.000 1.096 23 I HN 0.181 nan 8.210 nan 0.000 0.443 24 A N 1.006 123.838 122.820 0.020 0.000 2.131 24 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 24 A C 2.329 179.917 177.584 0.007 0.000 1.158 24 A CA 1.586 53.634 52.037 0.017 0.000 0.665 24 A CB -1.155 17.862 19.000 0.029 0.000 0.795 24 A HN 0.478 nan 8.150 nan 0.000 0.460 25 G N -0.098 108.707 108.800 0.007 0.000 2.559 25 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.216 25 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.216 25 G C 1.327 176.228 174.900 0.000 0.000 1.126 25 G CA 0.805 45.905 45.100 0.000 0.000 0.778 25 G HN 0.538 nan 8.290 nan 0.000 0.543 26 I N 1.288 121.860 120.570 0.004 0.000 2.248 26 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 26 I C 2.971 179.089 176.117 0.002 0.000 1.107 26 I CA 1.045 62.347 61.300 0.004 0.000 1.373 26 I CB -0.288 37.715 38.000 0.005 0.000 1.055 26 I HN 0.244 nan 8.210 nan 0.000 0.418 27 G N 1.538 110.337 108.800 -0.001 0.000 2.434 27 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.214 27 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.214 27 G C -0.559 174.338 174.900 -0.005 0.000 1.202 27 G CA 0.619 45.716 45.100 -0.004 0.000 0.788 27 G HN 0.308 nan 8.290 nan 0.000 0.539 28 P HA -0.001 nan 4.420 nan 0.000 0.218 28 P C 2.126 179.428 177.300 0.003 0.000 1.149 28 P CA 1.559 64.653 63.100 -0.009 0.000 0.817 28 P CB -0.437 31.249 31.700 -0.024 0.000 0.785 29 G N -0.015 108.787 108.800 0.004 0.000 2.469 29 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 29 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 29 G C 1.589 176.501 174.900 0.020 0.000 1.150 29 G CA 1.000 46.106 45.100 0.010 0.000 0.763 29 G HN 0.166 nan 8.290 nan 0.000 0.561 30 V N 1.348 121.274 119.914 0.020 0.000 2.255 30 V HA -0.001 4.119 4.120 -0.000 0.000 0.243 30 V C 3.164 179.289 176.094 0.050 0.000 1.038 30 V CA 2.018 64.336 62.300 0.030 0.000 1.008 30 V CB -1.219 30.612 31.823 0.013 0.000 0.645 30 V HN 0.427 nan 8.190 nan 0.000 0.449 31 G N -1.066 107.754 108.800 0.034 0.000 2.432 31 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.219 31 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.219 31 G C 1.508 176.465 174.900 0.096 0.000 1.135 31 G CA 0.830 45.962 45.100 0.053 0.000 0.767 31 G HN 0.582 nan 8.290 nan 0.000 0.550 32 Q N -0.114 119.722 119.800 0.060 0.000 2.062 32 Q HA 0.062 4.402 4.340 -0.000 0.000 0.196 32 Q C 2.909 178.941 176.000 0.053 0.000 0.967 32 Q CA 0.726 56.558 55.803 0.048 0.000 0.832 32 Q CB -0.482 28.268 28.738 0.020 0.000 0.899 32 Q HN 0.399 nan 8.270 nan 0.000 0.442 33 G N 1.016 109.846 108.800 0.051 0.000 2.606 33 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.221 33 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.221 33 G C 1.243 176.187 174.900 0.073 0.000 1.152 33 G CA 1.442 46.572 45.100 0.050 0.000 0.765 33 G HN 0.435 nan 8.290 nan 0.000 0.595 34 Y N 1.954 122.251 120.300 -0.004 0.000 2.145 34 Y HA 0.001 4.551 4.550 -0.000 0.000 0.286 34 Y C 2.953 178.851 175.900 -0.004 0.000 1.145 34 Y CA 1.790 59.888 58.100 -0.004 0.000 1.148 34 Y CB -0.527 37.931 38.460 -0.003 0.000 0.981 34 Y HN 0.267 nan 8.280 nan 0.000 0.507 35 A N 0.724 123.590 122.820 0.078 0.000 1.940 35 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 35 A C 2.380 179.902 177.584 -0.103 0.000 1.176 35 A CA 2.094 54.115 52.037 -0.026 0.000 0.631 35 A CB -1.524 17.515 19.000 0.065 0.000 0.814 35 A HN 0.676 nan 8.150 nan 0.000 0.446 36 A N -0.764 122.017 122.820 -0.065 0.000 1.968 36 A HA 0.225 4.545 4.320 -0.000 0.000 0.217 36 A C 2.341 179.869 177.584 -0.092 0.000 1.169 36 A CA 1.640 53.641 52.037 -0.061 0.000 0.638 36 A CB -1.140 17.842 19.000 -0.029 0.000 0.812 36 A HN 0.684 nan 8.150 nan 0.000 0.446 37 G N -0.124 108.597 108.800 -0.132 0.000 2.408 37 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 37 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 37 G C 1.595 176.381 174.900 -0.189 0.000 1.150 37 G CA 0.852 45.865 45.100 -0.146 0.000 0.776 37 G HN 0.383 nan 8.290 nan 0.000 0.542 38 K N 0.955 121.175 120.400 -0.299 0.000 2.103 38 K HA -0.043 4.276 4.320 -0.000 0.000 0.207 38 K C 2.847 179.367 176.600 -0.134 0.000 1.048 38 K CA 1.208 57.343 56.287 -0.253 0.000 0.930 38 K CB -0.545 31.753 32.500 -0.337 0.000 0.716 38 K HN 0.289 nan 8.250 nan 0.000 0.444 39 A N 1.003 123.759 122.820 -0.107 0.000 1.898 39 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 39 A C 2.525 180.076 177.584 -0.055 0.000 1.181 39 A CA 1.400 53.398 52.037 -0.065 0.000 0.620 39 A CB -0.576 18.394 19.000 -0.049 0.000 0.819 39 A HN 0.058 nan 8.150 nan 0.000 0.442 40 V N -0.035 119.843 119.914 -0.060 0.000 2.261 40 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 40 V C 2.520 178.586 176.094 -0.046 0.000 1.047 40 V CA 2.314 64.586 62.300 -0.047 0.000 1.015 40 V CB -0.731 31.064 31.823 -0.047 0.000 0.642 40 V HN 0.743 nan 8.190 nan 0.000 0.446 41 E N 0.063 120.228 120.200 -0.059 0.000 2.070 41 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 41 E C 2.307 178.883 176.600 -0.039 0.000 1.004 41 E CA 1.927 58.297 56.400 -0.050 0.000 0.805 41 E CB -0.083 29.577 29.700 -0.066 0.000 0.744 41 E HN 0.609 nan 8.360 nan 0.000 0.451 42 S N -0.076 115.598 115.700 -0.043 0.000 2.395 42 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 42 S C 2.157 176.742 174.600 -0.025 0.000 1.027 42 S CA 1.014 59.195 58.200 -0.032 0.000 0.965 42 S CB -0.023 63.157 63.200 -0.033 0.000 0.812 42 S HN 0.415 nan 8.310 nan 0.000 0.482 43 V N 0.710 120.608 119.914 -0.026 0.000 2.427 43 V HA 0.012 4.132 4.120 -0.000 0.000 0.248 43 V C 2.299 178.383 176.094 -0.017 0.000 1.051 43 V CA 1.410 63.698 62.300 -0.020 0.000 1.048 43 V CB -1.450 30.361 31.823 -0.020 0.000 0.666 43 V HN 0.390 nan 8.190 nan 0.000 0.456 44 A N 0.561 123.370 122.820 -0.019 0.000 1.930 44 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 44 A C 2.533 180.108 177.584 -0.014 0.000 1.175 44 A CA 1.891 53.918 52.037 -0.016 0.000 0.627 44 A CB -0.569 18.421 19.000 -0.017 0.000 0.815 44 A HN 0.577 nan 8.150 nan 0.000 0.443 45 R N -0.874 119.617 120.500 -0.015 0.000 2.140 45 R HA 0.015 4.355 4.340 -0.000 0.000 0.213 45 R C -0.136 176.158 176.300 -0.011 0.000 1.059 45 R CA 0.808 56.900 56.100 -0.012 0.000 1.000 45 R CB 0.106 30.398 30.300 -0.013 0.000 0.910 45 R HN 0.466 nan 8.270 nan 0.000 0.455 46 Q N 0.304 120.097 119.800 -0.012 0.000 2.907 46 Q HA 0.225 4.565 4.340 -0.000 0.000 0.262 46 Q C -2.345 173.650 176.000 -0.010 0.000 0.997 46 Q CA -1.844 53.953 55.803 -0.009 0.000 0.797 46 Q CB 1.820 30.552 28.738 -0.009 0.000 1.228 46 Q HN 0.157 nan 8.270 nan 0.000 0.466 47 P HA -0.234 nan 4.420 nan 0.000 0.216 47 P C 0.722 178.018 177.300 -0.007 0.000 1.150 47 P CA 1.505 64.600 63.100 -0.008 0.000 0.843 47 P CB 0.446 32.141 31.700 -0.007 0.000 0.787 48 E N 0.573 120.769 120.200 -0.006 0.000 2.086 48 E HA -0.190 4.160 4.350 -0.000 0.000 0.200 48 E C 1.872 178.469 176.600 -0.006 0.000 1.012 48 E CA 1.763 58.160 56.400 -0.005 0.000 0.812 48 E CB -1.587 28.111 29.700 -0.004 0.000 0.743 48 E HN 0.233 nan 8.360 nan 0.000 0.453 49 A N 0.683 123.500 122.820 -0.006 0.000 2.291 49 A HA 0.021 4.341 4.320 -0.000 0.000 0.220 49 A C 1.735 179.314 177.584 -0.008 0.000 1.262 49 A CA 0.427 52.461 52.037 -0.007 0.000 0.867 49 A CB -0.557 18.439 19.000 -0.007 0.000 0.888 49 A HN 0.148 nan 8.150 nan 0.000 0.487 50 K N 0.148 120.543 120.400 -0.008 0.000 2.074 50 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 50 K C 1.999 178.594 176.600 -0.008 0.000 1.048 50 K CA 1.669 57.950 56.287 -0.009 0.000 0.926 50 K CB -0.484 32.011 32.500 -0.009 0.000 0.713 50 K HN 0.434 nan 8.250 nan 0.000 0.444 51 G N 0.914 109.710 108.800 -0.006 0.000 2.476 51 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 51 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 51 G C 1.016 175.912 174.900 -0.005 0.000 1.164 51 G CA 1.343 46.440 45.100 -0.005 0.000 0.768 51 G HN 0.365 nan 8.290 nan 0.000 0.560 52 D N 0.095 120.493 120.400 -0.005 0.000 2.234 52 D HA 0.044 4.684 4.640 -0.000 0.000 0.205 52 D C 2.513 178.810 176.300 -0.006 0.000 0.962 52 D CA 0.037 54.035 54.000 -0.004 0.000 0.855 52 D CB -0.021 40.777 40.800 -0.003 0.000 0.951 52 D HN 0.356 nan 8.370 nan 0.000 0.500 53 I N 0.696 121.261 120.570 -0.009 0.000 2.099 53 I HA -0.258 3.912 4.170 -0.000 0.000 0.239 53 I C 2.319 178.429 176.117 -0.012 0.000 1.066 53 I CA 1.081 62.373 61.300 -0.012 0.000 1.324 53 I CB -0.065 37.925 38.000 -0.016 0.000 1.037 53 I HN -0.058 nan 8.210 nan 0.000 0.401 54 I N -0.317 120.247 120.570 -0.011 0.000 2.353 54 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 54 I C 2.756 178.869 176.117 -0.006 0.000 1.119 54 I CA 1.261 62.556 61.300 -0.010 0.000 1.417 54 I CB -0.343 37.651 38.000 -0.010 0.000 1.078 54 I HN 0.303 nan 8.210 nan 0.000 0.421 55 S N 0.562 116.259 115.700 -0.005 0.000 2.365 55 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 55 S C 2.044 176.644 174.600 -0.001 0.000 1.039 55 S CA 2.491 60.689 58.200 -0.003 0.000 1.033 55 S CB -0.558 62.641 63.200 -0.002 0.000 0.887 55 S HN 0.422 nan 8.310 nan 0.000 0.447 56 T N 1.983 116.536 114.554 -0.001 0.000 2.812 56 T HA 0.067 4.417 4.350 -0.000 0.000 0.264 56 T C 1.809 176.510 174.700 0.002 0.000 1.042 56 T CA 1.351 63.452 62.100 0.002 0.000 1.140 56 T CB -0.364 68.505 68.868 0.002 0.000 0.870 56 T HN 0.455 nan 8.240 nan 0.000 0.445 57 M N 1.099 120.697 119.600 -0.003 0.000 2.108 57 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 57 M C 2.076 178.376 176.300 -0.000 0.000 1.066 57 M CA 1.615 56.913 55.300 -0.003 0.000 1.107 57 M CB -0.260 32.333 32.600 -0.012 0.000 1.356 57 M HN 0.102 nan 8.290 nan 0.000 0.406 58 V N 0.539 120.452 119.914 -0.002 0.000 2.453 58 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 58 V C 2.432 178.526 176.094 -0.000 0.000 1.048 58 V CA 1.136 63.435 62.300 -0.002 0.000 1.049 58 V CB -0.771 31.050 31.823 -0.003 0.000 0.672 58 V HN 0.528 nan 8.190 nan 0.000 0.457 59 L N 0.961 122.185 121.223 0.002 0.000 1.961 59 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 59 L C 2.543 179.416 176.870 0.005 0.000 1.072 59 L CA 2.700 57.542 54.840 0.003 0.000 0.749 59 L CB -1.599 40.463 42.059 0.005 0.000 0.889 59 L HN 0.402 nan 8.230 nan 0.000 0.432 60 G N -0.733 108.073 108.800 0.010 0.000 2.574 60 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.220 60 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.220 60 G C 1.414 176.321 174.900 0.013 0.000 1.173 60 G CA 0.985 46.095 45.100 0.016 0.000 0.772 60 G HN 0.588 nan 8.290 nan 0.000 0.585 61 Q N 0.122 119.928 119.800 0.010 0.000 2.124 61 Q HA 0.017 4.357 4.340 -0.000 0.000 0.202 61 Q C 3.092 179.087 176.000 -0.008 0.000 0.977 61 Q CA 1.024 56.829 55.803 0.005 0.000 0.850 61 Q CB -0.303 28.437 28.738 0.004 0.000 0.901 61 Q HN 0.500 nan 8.270 nan 0.000 0.429 62 A N 0.648 123.463 122.820 -0.008 0.000 1.884 62 A HA -0.217 4.102 4.320 -0.000 0.000 0.219 62 A C 2.363 179.933 177.584 -0.024 0.000 1.197 62 A CA 1.916 53.944 52.037 -0.015 0.000 0.637 62 A CB -1.044 17.951 19.000 -0.009 0.000 0.827 62 A HN 0.231 nan 8.150 nan 0.000 0.450 63 V N -0.164 119.741 119.914 -0.015 0.000 2.287 63 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 63 V C 3.033 179.106 176.094 -0.035 0.000 1.053 63 V CA 2.105 64.394 62.300 -0.018 0.000 1.027 63 V CB -1.376 30.446 31.823 -0.001 0.000 0.646 63 V HN 0.655 nan 8.190 nan 0.000 0.447 64 A N -0.380 122.426 122.820 -0.024 0.000 2.076 64 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 64 A C 2.154 179.703 177.584 -0.058 0.000 1.160 64 A CA 1.997 54.016 52.037 -0.030 0.000 0.653 64 A CB -0.491 18.506 19.000 -0.006 0.000 0.801 64 A HN 0.575 nan 8.150 nan 0.000 0.455 65 E N 0.734 120.892 120.200 -0.070 0.000 2.150 65 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 65 E C 2.202 178.690 176.600 -0.186 0.000 0.985 65 E CA 1.397 57.740 56.400 -0.096 0.000 0.814 65 E CB -0.313 29.344 29.700 -0.072 0.000 0.752 65 E HN 0.717 nan 8.360 nan 0.000 0.466 66 S N -0.638 114.915 115.700 -0.244 0.000 2.389 66 S HA -0.307 4.163 4.470 -0.000 0.000 0.231 66 S C 2.169 176.200 174.600 -0.949 0.000 1.052 66 S CA 2.079 59.972 58.200 -0.513 0.000 1.053 66 S CB -1.547 61.411 63.200 -0.404 0.000 0.886 66 S HN 0.478 nan 8.310 nan 0.000 0.456 67 T N -1.768 112.439 114.554 -0.578 0.000 3.088 67 T HA 0.307 4.657 4.350 -0.000 0.000 0.259 67 T C 1.826 176.421 174.700 -0.175 0.000 1.122 67 T CA 0.686 62.555 62.100 -0.385 0.000 1.095 67 T CB -0.523 68.303 68.868 -0.069 0.000 0.930 67 T HN 0.490 nan 8.240 nan 0.000 0.508 68 G N 1.776 110.478 108.800 -0.164 0.000 2.430 68 G HA2 0.028 3.988 3.960 -0.000 0.000 0.216 68 G HA3 0.028 3.988 3.960 -0.000 0.000 0.216 68 G C 1.397 176.250 174.900 -0.078 0.000 1.146 68 G CA 0.342 45.392 45.100 -0.083 0.000 0.793 68 G HN 0.433 nan 8.290 nan 0.000 0.537 69 I N 0.577 121.054 120.570 -0.155 0.000 2.226 69 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 69 I C 2.529 178.681 176.117 0.058 0.000 1.100 69 I CA 0.559 61.817 61.300 -0.070 0.000 1.374 69 I CB -1.367 36.579 38.000 -0.090 0.000 1.057 69 I HN 0.134 nan 8.210 nan 0.000 0.413 70 Y N 1.480 121.787 120.300 0.012 0.000 2.070 70 Y HA -0.187 4.363 4.550 -0.000 0.000 0.280 70 Y C 3.046 178.955 175.900 0.015 0.000 1.148 70 Y CA 0.957 59.064 58.100 0.012 0.000 1.125 70 Y CB -1.644 36.823 38.460 0.011 0.000 0.975 70 Y HN 0.097 nan 8.280 nan 0.000 0.492 71 S N 0.196 116.001 115.700 0.175 0.000 2.372 71 S HA -0.221 4.249 4.470 -0.000 0.000 0.227 71 S C 2.138 176.786 174.600 0.081 0.000 1.044 71 S CA 1.594 59.856 58.200 0.103 0.000 1.050 71 S CB -0.862 62.378 63.200 0.067 0.000 0.901 71 S HN 0.348 nan 8.310 nan 0.000 0.447 72 L N 1.799 123.064 121.223 0.069 0.000 2.012 72 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 72 L C 2.209 179.124 176.870 0.074 0.000 1.073 72 L CA 1.564 56.440 54.840 0.061 0.000 0.748 72 L CB -0.791 41.294 42.059 0.044 0.000 0.891 72 L HN 0.144 nan 8.230 nan 0.000 0.431 73 V N -0.139 119.826 119.914 0.086 0.000 2.252 73 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 73 V C 2.513 178.647 176.094 0.067 0.000 1.056 73 V CA 2.417 64.765 62.300 0.080 0.000 1.022 73 V CB -0.533 31.347 31.823 0.095 0.000 0.641 73 V HN 0.441 nan 8.190 nan 0.000 0.445 74 I N 0.072 120.682 120.570 0.068 0.000 2.286 74 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 74 I C 2.633 178.780 176.117 0.050 0.000 1.115 74 I CA 1.349 62.678 61.300 0.050 0.000 1.392 74 I CB -0.529 37.504 38.000 0.054 0.000 1.065 74 I HN 0.313 nan 8.210 nan 0.000 0.418 75 A N 0.627 123.481 122.820 0.057 0.000 1.940 75 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 75 A C 2.247 179.867 177.584 0.059 0.000 1.176 75 A CA 1.513 53.581 52.037 0.051 0.000 0.631 75 A CB -0.656 18.376 19.000 0.052 0.000 0.814 75 A HN 0.424 nan 8.150 nan 0.000 0.446 76 L N -1.062 120.215 121.223 0.091 0.000 2.307 76 L HA 0.036 4.376 4.340 -0.000 0.000 0.211 76 L C 2.304 179.264 176.870 0.150 0.000 1.099 76 L CA 0.277 55.216 54.840 0.165 0.000 0.816 76 L CB -0.252 41.910 42.059 0.172 0.000 0.952 76 L HN 0.364 nan 8.230 nan 0.000 0.455 77 I N -0.055 120.560 120.570 0.075 0.000 2.113 77 I HA -0.335 3.835 4.170 -0.000 0.000 0.238 77 I C 2.378 178.496 176.117 0.002 0.000 1.070 77 I CA 1.493 62.811 61.300 0.031 0.000 1.332 77 I CB -0.260 37.733 38.000 -0.012 0.000 1.044 77 I HN 0.161 nan 8.210 nan 0.000 0.402 78 L N 0.235 121.455 121.223 -0.006 0.000 2.089 78 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 78 L C 2.441 179.292 176.870 -0.031 0.000 1.079 78 L CA 1.408 56.246 54.840 -0.003 0.000 0.758 78 L CB -0.558 41.527 42.059 0.043 0.000 0.891 78 L HN 0.334 nan 8.230 nan 0.000 0.433 79 L N -2.511 118.666 121.223 -0.076 0.000 2.162 79 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 79 L C 1.870 178.531 176.870 -0.349 0.000 1.086 79 L CA 1.385 56.069 54.840 -0.260 0.000 0.778 79 L CB -0.315 41.476 42.059 -0.447 0.000 0.928 79 L HN 0.279 nan 8.230 nan 0.000 0.446 80 Y N -1.134 119.167 120.300 0.002 0.000 2.452 80 Y HA 0.360 4.910 4.550 -0.000 0.000 0.262 80 Y C 1.234 177.128 175.900 -0.011 0.000 1.089 80 Y CA 0.006 58.105 58.100 -0.001 0.000 1.262 80 Y CB 0.720 39.180 38.460 -0.000 0.000 1.236 80 Y HN -0.027 nan 8.280 nan 0.000 0.512 81 A N 0.796 123.683 122.820 0.111 0.000 3.253 81 A HA 0.180 4.500 4.320 -0.000 0.000 0.290 81 A C -0.641 176.928 177.584 -0.024 0.000 0.950 81 A CA -0.522 51.538 52.037 0.040 0.000 0.986 81 A CB -0.479 18.538 19.000 0.027 0.000 1.104 81 A HN 0.219 nan 8.150 nan 0.000 0.481 82 N N 1.982 120.666 118.700 -0.026 0.000 2.440 82 N HA 0.058 4.798 4.740 -0.000 0.000 0.265 82 N C -1.518 173.912 175.510 -0.133 0.000 1.239 82 N CA -0.611 52.397 53.050 -0.070 0.000 0.909 82 N CB 1.321 39.804 38.487 -0.007 0.000 1.066 82 N HN 0.228 nan 8.380 nan 0.000 0.474 83 P HA 0.033 nan 4.420 nan 0.000 0.230 83 P C 0.932 178.063 177.300 -0.281 0.000 1.168 83 P CA 0.786 63.678 63.100 -0.347 0.000 0.793 83 P CB 0.038 31.444 31.700 -0.490 0.000 0.851 84 F N 0.543 120.492 119.950 -0.002 0.000 2.456 84 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 84 F C 2.266 178.062 175.800 -0.006 0.000 1.104 84 F CA 0.564 58.560 58.000 -0.006 0.000 1.435 84 F CB -0.777 38.217 39.000 -0.009 0.000 1.078 84 F HN -0.234 nan 8.300 nan 0.000 0.546 85 V N -2.249 117.751 119.914 0.143 0.000 3.041 85 V HA 0.112 4.232 4.120 -0.000 0.000 0.260 85 V C 1.998 178.126 176.094 0.057 0.000 1.105 85 V CA 1.648 64.002 62.300 0.091 0.000 1.125 85 V CB -1.216 30.646 31.823 0.065 0.000 0.730 85 V HN 0.261 nan 8.190 nan 0.000 0.479 86 G N 0.340 109.165 108.800 0.042 0.000 2.551 86 G HA2 0.065 4.025 3.960 -0.000 0.000 0.216 86 G HA3 0.065 4.025 3.960 -0.000 0.000 0.216 86 G C 1.387 176.307 174.900 0.033 0.000 1.137 86 G CA 0.540 45.656 45.100 0.027 0.000 0.798 86 G HN 0.537 nan 8.290 nan 0.000 0.536 87 L N 0.223 121.479 121.223 0.056 0.000 2.341 87 L HA 0.274 4.614 4.340 -0.000 0.000 0.214 87 L C 0.730 177.625 176.870 0.042 0.000 1.115 87 L CA -0.065 54.808 54.840 0.056 0.000 0.820 87 L CB -0.247 41.868 42.059 0.094 0.000 0.944 87 L HN 0.068 nan 8.230 nan 0.000 0.452 88 L N 0.591 121.840 121.223 0.043 0.000 2.367 88 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 88 L C 1.238 178.118 176.870 0.017 0.000 1.129 88 L CA -0.178 54.674 54.840 0.021 0.000 0.839 88 L CB -0.011 42.060 42.059 0.020 0.000 1.133 88 L HN 0.196 nan 8.230 nan 0.000 0.453 89 G N 0.000 108.805 108.800 0.008 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 45.105 45.100 0.008 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925