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_t 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.498 32.600 -0.171 0.000 1.302 2 D N 2.050 122.489 120.400 0.065 0.000 2.217 2 D HA 0.410 5.050 4.640 -0.000 0.000 0.248 2 D C 0.548 176.899 176.300 0.086 0.000 1.008 2 D CA -0.610 53.438 54.000 0.079 0.000 0.914 2 D CB 1.518 42.380 40.800 0.103 0.000 1.182 2 D HN 0.677 nan 8.370 nan 0.000 0.451 3 M N 2.927 122.564 119.600 0.061 0.000 2.132 3 M HA 0.036 4.516 4.480 -0.000 0.000 0.263 3 M C 1.390 177.735 176.300 0.076 0.000 1.065 3 M CA 1.165 56.496 55.300 0.051 0.000 1.122 3 M CB -0.715 31.907 32.600 0.036 0.000 1.365 3 M HN 0.646 nan 8.290 nan 0.000 0.411 4 L N -0.232 121.042 121.223 0.086 0.000 2.079 4 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 4 L C 2.182 179.146 176.870 0.158 0.000 1.081 4 L CA 1.962 56.856 54.840 0.091 0.000 0.752 4 L CB -1.204 40.892 42.059 0.061 0.000 0.896 4 L HN 0.515 nan 8.230 nan 0.000 0.433 5 F N -0.846 119.104 119.950 -0.001 0.000 2.259 5 F HA -0.154 4.373 4.527 0.000 0.000 0.298 5 F C 2.168 177.964 175.800 -0.005 0.000 1.088 5 F CA 0.608 58.606 58.000 -0.004 0.000 1.358 5 F CB 0.111 39.108 39.000 -0.005 0.000 1.040 5 F HN 0.238 nan 8.300 nan 0.000 0.505 6 A N 1.066 123.951 122.820 0.109 0.000 1.832 6 A HA -0.207 4.113 4.320 -0.000 0.000 0.214 6 A C 2.067 179.673 177.584 0.038 0.000 1.200 6 A CA 1.764 53.795 52.037 -0.010 0.000 0.610 6 A CB -0.780 18.204 19.000 -0.026 0.000 0.842 6 A HN 0.351 nan 8.150 nan 0.000 0.444 7 K N -0.697 119.739 120.400 0.060 0.000 2.059 7 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 7 K C 2.084 178.729 176.600 0.075 0.000 1.050 7 K CA 2.070 58.395 56.287 0.064 0.000 0.927 7 K CB -0.680 31.855 32.500 0.059 0.000 0.714 7 K HN 0.521 nan 8.250 nan 0.000 0.447 8 T N 0.874 115.490 114.554 0.104 0.000 2.759 8 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 8 T C 1.947 176.713 174.700 0.110 0.000 1.042 8 T CA 1.489 63.651 62.100 0.104 0.000 1.140 8 T CB -0.269 68.674 68.868 0.123 0.000 0.864 8 T HN 0.233 nan 8.240 nan 0.000 0.455 9 V N 0.835 120.833 119.914 0.139 0.000 2.488 9 V HA -0.052 4.068 4.120 -0.000 0.000 0.246 9 V C 2.322 178.430 176.094 0.023 0.000 1.046 9 V CA 1.272 63.623 62.300 0.086 0.000 1.053 9 V CB -0.658 31.218 31.823 0.088 0.000 0.679 9 V HN 0.331 nan 8.190 nan 0.000 0.458 10 V N 0.461 120.380 119.914 0.009 0.000 2.407 10 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 10 V C 2.534 178.660 176.094 0.055 0.000 1.055 10 V CA 2.519 64.816 62.300 -0.006 0.000 1.049 10 V CB -0.514 31.319 31.823 0.017 0.000 0.662 10 V HN 0.556 nan 8.190 nan 0.000 0.455 11 L N -0.385 120.876 121.223 0.063 0.000 2.240 11 L HA 0.010 4.350 4.340 -0.000 0.000 0.211 11 L C 2.626 179.521 176.870 0.041 0.000 1.106 11 L CA 1.051 55.928 54.840 0.061 0.000 0.793 11 L CB -0.687 41.398 42.059 0.044 0.000 0.927 11 L HN 0.322 nan 8.230 nan 0.000 0.446 12 A N 0.367 123.208 122.820 0.036 0.000 1.898 12 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 12 A C 2.546 180.144 177.584 0.023 0.000 1.181 12 A CA 1.588 53.640 52.037 0.026 0.000 0.620 12 A CB -0.586 18.432 19.000 0.030 0.000 0.819 12 A HN 0.354 nan 8.150 nan 0.000 0.442 13 A N -0.538 122.294 122.820 0.020 0.000 1.930 13 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 13 A C 2.421 180.029 177.584 0.040 0.000 1.175 13 A CA 1.977 54.020 52.037 0.010 0.000 0.627 13 A CB -0.803 18.177 19.000 -0.033 0.000 0.815 13 A HN 0.439 nan 8.150 nan 0.000 0.443 14 S N -0.015 115.729 115.700 0.073 0.000 2.368 14 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 14 S C 2.321 176.956 174.600 0.058 0.000 1.030 14 S CA 1.234 59.500 58.200 0.110 0.000 0.999 14 S CB -0.487 62.797 63.200 0.139 0.000 0.844 14 S HN 0.803 nan 8.310 nan 0.000 0.459 15 A N 1.126 123.965 122.820 0.032 0.000 1.902 15 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 15 A C 2.339 179.934 177.584 0.017 0.000 1.181 15 A CA 1.586 53.630 52.037 0.012 0.000 0.623 15 A CB -0.947 18.054 19.000 0.002 0.000 0.818 15 A HN 0.346 nan 8.150 nan 0.000 0.443 16 V N -0.128 119.798 119.914 0.021 0.000 2.407 16 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 16 V C 2.753 178.864 176.094 0.028 0.000 1.055 16 V CA 1.940 64.252 62.300 0.020 0.000 1.049 16 V CB -1.336 30.496 31.823 0.016 0.000 0.662 16 V HN 0.629 nan 8.190 nan 0.000 0.455 17 G N -0.539 108.285 108.800 0.041 0.000 2.404 17 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 17 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 17 G C 1.792 176.721 174.900 0.047 0.000 1.174 17 G CA 0.943 46.074 45.100 0.052 0.000 0.780 17 G HN 0.585 nan 8.290 nan 0.000 0.537 18 A N 0.981 123.828 122.820 0.044 0.000 1.883 18 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 18 A C 2.717 180.319 177.584 0.030 0.000 1.186 18 A CA 2.251 54.309 52.037 0.036 0.000 0.624 18 A CB -1.190 17.825 19.000 0.025 0.000 0.822 18 A HN 0.543 nan 8.150 nan 0.000 0.444 19 G N -1.276 107.538 108.800 0.024 0.000 2.418 19 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 19 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 19 G C 1.576 176.490 174.900 0.023 0.000 1.158 19 G CA 1.664 46.776 45.100 0.021 0.000 0.771 19 G HN 0.439 nan 8.290 nan 0.000 0.545 20 T N 1.775 116.343 114.554 0.025 0.000 2.746 20 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 20 T C 2.772 177.490 174.700 0.029 0.000 1.039 20 T CA 1.497 63.612 62.100 0.025 0.000 1.142 20 T CB -0.382 68.501 68.868 0.025 0.000 0.866 20 T HN 0.371 nan 8.240 nan 0.000 0.444 21 A N 1.516 124.358 122.820 0.036 0.000 2.070 21 A HA 0.003 4.323 4.320 -0.000 0.000 0.220 21 A C 2.128 179.735 177.584 0.038 0.000 1.159 21 A CA 1.057 53.119 52.037 0.041 0.000 0.656 21 A CB -0.522 18.508 19.000 0.050 0.000 0.800 21 A HN 0.365 nan 8.150 nan 0.000 0.453 22 M N -0.561 119.059 119.600 0.032 0.000 2.618 22 M HA 0.147 4.627 4.480 -0.000 0.000 0.240 22 M C 1.504 177.817 176.300 0.021 0.000 1.123 22 M CA 0.595 55.912 55.300 0.028 0.000 1.060 22 M CB -0.820 31.796 32.600 0.027 0.000 1.535 22 M HN 0.422 nan 8.290 nan 0.000 0.507 23 I N 0.471 121.054 120.570 0.021 0.000 2.493 23 I HA -0.205 3.965 4.170 -0.000 0.000 0.254 23 I C 2.549 178.675 176.117 0.015 0.000 1.160 23 I CA 0.720 62.030 61.300 0.017 0.000 1.445 23 I CB -0.557 37.453 38.000 0.017 0.000 1.086 23 I HN 0.231 nan 8.210 nan 0.000 0.433 24 A N 1.242 124.073 122.820 0.019 0.000 2.042 24 A HA -0.226 4.094 4.320 -0.000 0.000 0.222 24 A C 2.350 179.936 177.584 0.003 0.000 1.167 24 A CA 1.961 54.007 52.037 0.015 0.000 0.649 24 A CB -1.387 17.627 19.000 0.024 0.000 0.809 24 A HN 0.499 nan 8.150 nan 0.000 0.457 25 G N -0.605 108.197 108.800 0.004 0.000 2.625 25 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.214 25 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.214 25 G C 1.285 176.184 174.900 -0.001 0.000 1.132 25 G CA 0.747 45.846 45.100 -0.001 0.000 0.782 25 G HN 0.545 nan 8.290 nan 0.000 0.538 26 I N 0.997 121.568 120.570 0.002 0.000 2.361 26 I HA -0.083 4.087 4.170 -0.000 0.000 0.251 26 I C 2.898 179.015 176.117 -0.000 0.000 1.133 26 I CA 0.939 62.241 61.300 0.003 0.000 1.413 26 I CB -0.073 37.929 38.000 0.004 0.000 1.073 26 I HN 0.243 nan 8.210 nan 0.000 0.424 27 G N 1.338 110.135 108.800 -0.005 0.000 2.424 27 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.214 27 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.214 27 G C -0.552 174.342 174.900 -0.010 0.000 1.202 27 G CA 0.465 45.559 45.100 -0.009 0.000 0.793 27 G HN 0.262 nan 8.290 nan 0.000 0.534 28 P HA -0.071 nan 4.420 nan 0.000 0.216 28 P C 2.084 179.383 177.300 -0.001 0.000 1.150 28 P CA 1.761 64.852 63.100 -0.016 0.000 0.843 28 P CB -0.385 31.298 31.700 -0.029 0.000 0.787 29 G N -0.653 108.148 108.800 0.002 0.000 2.422 29 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 29 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 29 G C 1.553 176.466 174.900 0.021 0.000 1.146 29 G CA 0.684 45.790 45.100 0.010 0.000 0.769 29 G HN 0.165 nan 8.290 nan 0.000 0.547 30 V N 1.426 121.353 119.914 0.021 0.000 2.239 30 V HA 0.001 4.122 4.120 -0.000 0.000 0.242 30 V C 3.171 179.301 176.094 0.061 0.000 1.038 30 V CA 1.994 64.314 62.300 0.034 0.000 1.002 30 V CB -1.244 30.588 31.823 0.016 0.000 0.641 30 V HN 0.396 nan 8.190 nan 0.000 0.449 31 G N -0.935 107.888 108.800 0.039 0.000 2.476 31 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 31 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 31 G C 1.507 176.466 174.900 0.097 0.000 1.164 31 G CA 0.967 46.101 45.100 0.056 0.000 0.768 31 G HN 0.572 nan 8.290 nan 0.000 0.560 32 Q N -0.069 119.766 119.800 0.057 0.000 2.224 32 Q HA 0.015 4.355 4.340 -0.000 0.000 0.203 32 Q C 2.794 178.825 176.000 0.052 0.000 0.970 32 Q CA 0.888 56.719 55.803 0.047 0.000 0.865 32 Q CB -0.180 28.570 28.738 0.021 0.000 0.922 32 Q HN 0.479 nan 8.270 nan 0.000 0.445 33 G N -0.081 108.757 108.800 0.062 0.000 2.395 33 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.214 33 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.214 33 G C 1.119 176.051 174.900 0.054 0.000 1.177 33 G CA 0.400 45.528 45.100 0.046 0.000 0.794 33 G HN 0.333 nan 8.290 nan 0.000 0.532 34 Y N 2.079 122.375 120.300 -0.006 0.000 2.030 34 Y HA -0.277 4.273 4.550 -0.000 0.000 0.272 34 Y C 2.977 178.874 175.900 -0.005 0.000 1.185 34 Y CA 2.412 60.510 58.100 -0.005 0.000 1.120 34 Y CB -0.395 38.062 38.460 -0.005 0.000 0.955 34 Y HN 0.250 nan 8.280 nan 0.000 0.495 35 A N 0.186 123.073 122.820 0.112 0.000 1.933 35 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 35 A C 2.403 179.947 177.584 -0.066 0.000 1.175 35 A CA 1.888 53.941 52.037 0.027 0.000 0.628 35 A CB -1.533 17.517 19.000 0.083 0.000 0.814 35 A HN 0.679 nan 8.150 nan 0.000 0.444 36 A N -0.375 122.417 122.820 -0.046 0.000 1.908 36 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 36 A C 2.417 179.945 177.584 -0.094 0.000 1.181 36 A CA 1.999 54.003 52.037 -0.056 0.000 0.627 36 A CB -1.412 17.570 19.000 -0.030 0.000 0.818 36 A HN 0.723 nan 8.150 nan 0.000 0.445 37 G N -0.032 108.684 108.800 -0.141 0.000 2.446 37 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 37 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 37 G C 1.586 176.370 174.900 -0.193 0.000 1.168 37 G CA 1.156 46.158 45.100 -0.163 0.000 0.771 37 G HN 0.414 nan 8.290 nan 0.000 0.551 38 K N 1.184 121.405 120.400 -0.299 0.000 2.063 38 K HA -0.034 4.286 4.320 -0.000 0.000 0.208 38 K C 2.843 179.369 176.600 -0.123 0.000 1.048 38 K CA 1.325 57.471 56.287 -0.234 0.000 0.928 38 K CB -1.091 31.243 32.500 -0.276 0.000 0.713 38 K HN 0.285 nan 8.250 nan 0.000 0.442 39 A N 1.223 123.984 122.820 -0.098 0.000 1.940 39 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 39 A C 2.576 180.130 177.584 -0.051 0.000 1.176 39 A CA 1.735 53.737 52.037 -0.058 0.000 0.631 39 A CB -0.734 18.241 19.000 -0.042 0.000 0.814 39 A HN 0.060 nan 8.150 nan 0.000 0.446 40 V N -0.054 119.825 119.914 -0.059 0.000 2.220 40 V HA -0.331 3.789 4.120 -0.000 0.000 0.246 40 V C 2.527 178.595 176.094 -0.045 0.000 1.049 40 V CA 2.465 64.737 62.300 -0.047 0.000 1.003 40 V CB -0.827 30.966 31.823 -0.050 0.000 0.634 40 V HN 0.779 nan 8.190 nan 0.000 0.444 41 E N -0.017 120.149 120.200 -0.057 0.000 2.086 41 E HA -0.282 4.068 4.350 -0.000 0.000 0.205 41 E C 2.327 178.904 176.600 -0.038 0.000 1.027 41 E CA 2.092 58.462 56.400 -0.050 0.000 0.830 41 E CB -0.183 29.477 29.700 -0.066 0.000 0.751 41 E HN 0.589 nan 8.360 nan 0.000 0.456 42 S N -0.130 115.546 115.700 -0.041 0.000 2.368 42 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 42 S C 2.079 176.665 174.600 -0.023 0.000 1.030 42 S CA 1.187 59.369 58.200 -0.029 0.000 0.999 42 S CB -0.184 62.999 63.200 -0.029 0.000 0.844 42 S HN 0.472 nan 8.310 nan 0.000 0.459 43 V N 0.876 120.776 119.914 -0.024 0.000 2.809 43 V HA 0.090 4.210 4.120 -0.000 0.000 0.256 43 V C 2.075 178.159 176.094 -0.017 0.000 1.080 43 V CA 1.426 63.715 62.300 -0.018 0.000 1.102 43 V CB -0.998 30.815 31.823 -0.017 0.000 0.705 43 V HN 0.383 nan 8.190 nan 0.000 0.475 44 A N 0.844 123.653 122.820 -0.020 0.000 1.898 44 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 44 A C 2.405 179.980 177.584 -0.014 0.000 1.181 44 A CA 1.775 53.802 52.037 -0.017 0.000 0.620 44 A CB -0.560 18.429 19.000 -0.019 0.000 0.819 44 A HN 0.578 nan 8.150 nan 0.000 0.442 45 R N -1.369 119.123 120.500 -0.015 0.000 2.092 45 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 45 R C 0.934 177.228 176.300 -0.010 0.000 1.119 45 R CA 1.444 57.537 56.100 -0.012 0.000 0.970 45 R CB -0.007 30.285 30.300 -0.012 0.000 0.864 45 R HN 0.599 nan 8.270 nan 0.000 0.440 46 Q N -0.366 119.428 119.800 -0.010 0.000 3.230 46 Q HA 0.190 4.529 4.340 -0.000 0.000 0.303 46 Q C -2.268 173.727 176.000 -0.008 0.000 0.884 46 Q CA -1.418 54.380 55.803 -0.008 0.000 0.859 46 Q CB 1.493 30.226 28.738 -0.008 0.000 1.432 46 Q HN -0.072 nan 8.270 nan 0.000 0.403 47 P HA -0.078 nan 4.420 nan 0.000 0.230 47 P C 0.185 177.481 177.300 -0.007 0.000 1.158 47 P CA 0.818 63.913 63.100 -0.008 0.000 0.769 47 P CB 0.379 32.075 31.700 -0.008 0.000 0.807 48 E N -0.927 119.269 120.200 -0.006 0.000 2.479 48 E HA 0.191 4.541 4.350 -0.000 0.000 0.193 48 E C 1.173 177.770 176.600 -0.005 0.000 1.049 48 E CA -0.036 56.361 56.400 -0.005 0.000 0.870 48 E CB -0.238 29.459 29.700 -0.004 0.000 0.944 48 E HN 0.078 nan 8.360 nan 0.000 0.492 49 A N 0.422 123.239 122.820 -0.005 0.000 2.574 49 A HA 0.117 4.437 4.320 -0.000 0.000 0.283 49 A C 1.526 179.107 177.584 -0.006 0.000 1.270 49 A CA -0.340 51.694 52.037 -0.005 0.000 0.945 49 A CB -0.053 18.944 19.000 -0.005 0.000 1.127 49 A HN 0.019 nan 8.150 nan 0.000 0.522 50 K N 0.280 120.676 120.400 -0.007 0.000 2.057 50 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 50 K C 1.897 178.493 176.600 -0.007 0.000 1.050 50 K CA 1.604 57.886 56.287 -0.008 0.000 0.935 50 K CB -0.363 32.132 32.500 -0.008 0.000 0.715 50 K HN 0.407 nan 8.250 nan 0.000 0.439 51 G N 1.025 109.822 108.800 -0.006 0.000 2.421 51 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 51 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 51 G C 0.873 175.771 174.900 -0.004 0.000 1.171 51 G CA 1.236 46.333 45.100 -0.005 0.000 0.775 51 G HN 0.384 nan 8.290 nan 0.000 0.543 52 D N 0.180 120.578 120.400 -0.003 0.000 2.178 52 D HA -0.050 4.590 4.640 -0.000 0.000 0.201 52 D C 2.407 178.705 176.300 -0.003 0.000 0.980 52 D CA 0.460 54.458 54.000 -0.002 0.000 0.842 52 D CB -0.018 40.781 40.800 -0.002 0.000 0.948 52 D HN 0.386 nan 8.370 nan 0.000 0.472 53 I N 0.082 120.648 120.570 -0.006 0.000 2.133 53 I HA -0.216 3.954 4.170 -0.000 0.000 0.238 53 I C 2.125 178.237 176.117 -0.008 0.000 1.074 53 I CA 0.855 62.150 61.300 -0.008 0.000 1.342 53 I CB -0.124 37.868 38.000 -0.012 0.000 1.053 53 I HN -0.005 nan 8.210 nan 0.000 0.404 54 I N 0.184 120.749 120.570 -0.008 0.000 2.208 54 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 54 I C 2.805 178.920 176.117 -0.004 0.000 1.097 54 I CA 1.658 62.953 61.300 -0.008 0.000 1.363 54 I CB -0.291 37.704 38.000 -0.008 0.000 1.051 54 I HN 0.306 nan 8.210 nan 0.000 0.413 55 S N 0.187 115.885 115.700 -0.003 0.000 2.365 55 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 55 S C 2.070 176.670 174.600 0.001 0.000 1.039 55 S CA 2.403 60.602 58.200 -0.001 0.000 1.033 55 S CB -0.690 62.510 63.200 -0.001 0.000 0.887 55 S HN 0.472 nan 8.310 nan 0.000 0.447 56 T N 2.047 116.601 114.554 0.001 0.000 2.915 56 T HA 0.007 4.357 4.350 -0.000 0.000 0.269 56 T C 1.741 176.444 174.700 0.006 0.000 1.071 56 T CA 1.439 63.541 62.100 0.004 0.000 1.132 56 T CB -0.346 68.525 68.868 0.005 0.000 0.878 56 T HN 0.558 nan 8.240 nan 0.000 0.479 57 M N 1.064 120.665 119.600 0.002 0.000 2.098 57 M HA -0.070 4.410 4.480 -0.000 0.000 0.262 57 M C 2.165 178.467 176.300 0.004 0.000 1.072 57 M CA 1.528 56.829 55.300 0.002 0.000 1.133 57 M CB -0.328 32.268 32.600 -0.006 0.000 1.344 57 M HN 0.064 nan 8.290 nan 0.000 0.414 58 V N 1.329 121.243 119.914 0.001 0.000 2.287 58 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 58 V C 2.525 178.620 176.094 0.001 0.000 1.053 58 V CA 1.986 64.286 62.300 -0.000 0.000 1.027 58 V CB -0.938 30.884 31.823 -0.001 0.000 0.646 58 V HN 0.593 nan 8.190 nan 0.000 0.447 59 L N 0.286 121.511 121.223 0.003 0.000 1.989 59 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 59 L C 2.418 179.291 176.870 0.005 0.000 1.071 59 L CA 2.381 57.223 54.840 0.004 0.000 0.749 59 L CB -0.983 41.079 42.059 0.005 0.000 0.890 59 L HN 0.463 nan 8.230 nan 0.000 0.431 60 G N -1.497 107.309 108.800 0.009 0.000 2.422 60 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 60 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 60 G C 1.384 176.290 174.900 0.011 0.000 1.140 60 G CA 0.315 45.423 45.100 0.013 0.000 0.775 60 G HN 0.497 nan 8.290 nan 0.000 0.545 61 Q N 0.002 119.807 119.800 0.010 0.000 2.297 61 Q HA 0.159 4.499 4.340 -0.000 0.000 0.204 61 Q C 2.910 178.905 176.000 -0.008 0.000 0.962 61 Q CA 0.688 56.494 55.803 0.005 0.000 0.879 61 Q CB -0.081 28.661 28.738 0.006 0.000 0.947 61 Q HN 0.486 nan 8.270 nan 0.000 0.462 62 A N 0.415 123.231 122.820 -0.008 0.000 1.873 62 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 62 A C 2.300 179.869 177.584 -0.024 0.000 1.186 62 A CA 1.191 53.220 52.037 -0.014 0.000 0.616 62 A CB -0.736 18.259 19.000 -0.008 0.000 0.823 62 A HN 0.192 nan 8.150 nan 0.000 0.442 63 V N 0.047 119.952 119.914 -0.017 0.000 2.287 63 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 63 V C 2.992 179.061 176.094 -0.042 0.000 1.053 63 V CA 2.067 64.354 62.300 -0.022 0.000 1.027 63 V CB -1.190 30.629 31.823 -0.007 0.000 0.646 63 V HN 0.612 nan 8.190 nan 0.000 0.447 64 A N -0.567 122.234 122.820 -0.033 0.000 2.178 64 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 64 A C 2.100 179.643 177.584 -0.067 0.000 1.157 64 A CA 1.671 53.683 52.037 -0.042 0.000 0.689 64 A CB -0.453 18.537 19.000 -0.016 0.000 0.787 64 A HN 0.573 nan 8.150 nan 0.000 0.465 65 E N 0.620 120.776 120.200 -0.072 0.000 2.274 65 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 65 E C 2.151 178.646 176.600 -0.175 0.000 0.996 65 E CA 1.250 57.595 56.400 -0.092 0.000 0.840 65 E CB -0.278 29.384 29.700 -0.064 0.000 0.772 65 E HN 0.704 nan 8.360 nan 0.000 0.491 66 S N -0.779 114.778 115.700 -0.239 0.000 2.370 66 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 66 S C 2.184 176.258 174.600 -0.877 0.000 1.033 66 S CA 1.794 59.703 58.200 -0.485 0.000 1.011 66 S CB -1.310 61.637 63.200 -0.421 0.000 0.852 66 S HN 0.435 nan 8.310 nan 0.000 0.457 67 T N -1.289 112.922 114.554 -0.571 0.000 2.962 67 T HA 0.136 4.486 4.350 -0.000 0.000 0.270 67 T C 1.901 176.472 174.700 -0.216 0.000 1.088 67 T CA 1.130 62.983 62.100 -0.413 0.000 1.127 67 T CB -1.042 67.752 68.868 -0.124 0.000 0.883 67 T HN 0.504 nan 8.240 nan 0.000 0.493 68 G N 1.710 110.400 108.800 -0.185 0.000 2.396 68 G HA2 0.034 3.994 3.960 -0.000 0.000 0.214 68 G HA3 0.034 3.994 3.960 -0.000 0.000 0.214 68 G C 1.499 176.365 174.900 -0.056 0.000 1.166 68 G CA 0.431 45.481 45.100 -0.083 0.000 0.793 68 G HN 0.441 nan 8.290 nan 0.000 0.533 69 I N 0.621 121.131 120.570 -0.100 0.000 2.208 69 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 69 I C 2.573 178.754 176.117 0.106 0.000 1.097 69 I CA 1.116 62.405 61.300 -0.018 0.000 1.363 69 I CB -1.138 36.840 38.000 -0.037 0.000 1.051 69 I HN 0.145 nan 8.210 nan 0.000 0.413 70 Y N 1.258 121.563 120.300 0.009 0.000 2.128 70 Y HA -0.167 4.383 4.550 -0.000 0.000 0.284 70 Y C 3.051 178.958 175.900 0.012 0.000 1.154 70 Y CA 0.815 58.921 58.100 0.009 0.000 1.149 70 Y CB -1.484 36.981 38.460 0.008 0.000 0.976 70 Y HN 0.121 nan 8.280 nan 0.000 0.505 71 S N 0.103 115.905 115.700 0.170 0.000 2.353 71 S HA -0.181 4.289 4.470 -0.000 0.000 0.222 71 S C 2.159 176.807 174.600 0.080 0.000 1.035 71 S CA 1.269 59.529 58.200 0.100 0.000 1.025 71 S CB -0.825 62.414 63.200 0.066 0.000 0.902 71 S HN 0.338 nan 8.310 nan 0.000 0.440 72 L N 1.607 122.872 121.223 0.070 0.000 2.081 72 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 72 L C 2.137 179.050 176.870 0.072 0.000 1.080 72 L CA 1.570 56.447 54.840 0.063 0.000 0.754 72 L CB -0.544 41.544 42.059 0.049 0.000 0.893 72 L HN 0.146 nan 8.230 nan 0.000 0.433 73 V N -0.928 119.037 119.914 0.084 0.000 2.453 73 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 73 V C 2.345 178.473 176.094 0.056 0.000 1.048 73 V CA 1.738 64.081 62.300 0.070 0.000 1.049 73 V CB -0.210 31.659 31.823 0.076 0.000 0.672 73 V HN 0.385 nan 8.190 nan 0.000 0.457 74 I N 0.217 120.822 120.570 0.058 0.000 2.252 74 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 74 I C 2.606 178.748 176.117 0.042 0.000 1.102 74 I CA 1.373 62.697 61.300 0.040 0.000 1.385 74 I CB -0.418 37.608 38.000 0.044 0.000 1.064 74 I HN 0.274 nan 8.210 nan 0.000 0.414 75 A N 0.624 123.476 122.820 0.053 0.000 1.908 75 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 75 A C 2.264 179.889 177.584 0.068 0.000 1.181 75 A CA 1.513 53.581 52.037 0.052 0.000 0.627 75 A CB -0.885 18.147 19.000 0.053 0.000 0.818 75 A HN 0.403 nan 8.150 nan 0.000 0.445 76 L N -1.006 120.278 121.223 0.102 0.000 2.141 76 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 76 L C 2.399 179.366 176.870 0.162 0.000 1.094 76 L CA 0.841 55.793 54.840 0.186 0.000 0.763 76 L CB -0.381 41.777 42.059 0.165 0.000 0.908 76 L HN 0.369 nan 8.230 nan 0.000 0.437 77 I N -0.440 120.175 120.570 0.076 0.000 2.353 77 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 77 I C 2.307 178.426 176.117 0.004 0.000 1.119 77 I CA 1.168 62.488 61.300 0.033 0.000 1.417 77 I CB -0.023 37.967 38.000 -0.018 0.000 1.078 77 I HN 0.179 nan 8.210 nan 0.000 0.421 78 L N -0.176 121.046 121.223 -0.001 0.000 2.141 78 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 78 L C 2.325 179.174 176.870 -0.034 0.000 1.094 78 L CA 1.055 55.886 54.840 -0.014 0.000 0.763 78 L CB -0.310 41.762 42.059 0.021 0.000 0.908 78 L HN 0.264 nan 8.230 nan 0.000 0.437 79 L N -2.210 118.967 121.223 -0.077 0.000 2.131 79 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 79 L C 1.877 178.539 176.870 -0.347 0.000 1.087 79 L CA 1.462 56.141 54.840 -0.268 0.000 0.767 79 L CB -0.264 41.523 42.059 -0.453 0.000 0.917 79 L HN 0.267 nan 8.230 nan 0.000 0.441 80 Y N -1.325 118.974 120.300 -0.002 0.000 2.585 80 Y HA 0.349 4.899 4.550 -0.000 0.000 0.272 80 Y C 1.258 177.150 175.900 -0.014 0.000 1.119 80 Y CA 0.008 58.105 58.100 -0.005 0.000 1.255 80 Y CB 0.656 39.114 38.460 -0.003 0.000 1.284 80 Y HN -0.050 nan 8.280 nan 0.000 0.499 81 A N 0.880 123.767 122.820 0.113 0.000 3.214 81 A HA 0.200 4.520 4.320 -0.000 0.000 0.304 81 A C -0.694 176.877 177.584 -0.022 0.000 0.969 81 A CA -0.507 51.554 52.037 0.041 0.000 0.986 81 A CB -0.513 18.502 19.000 0.025 0.000 1.073 81 A HN 0.210 nan 8.150 nan 0.000 0.487 82 N N 1.893 120.578 118.700 -0.025 0.000 2.452 82 N HA 0.116 4.856 4.740 -0.000 0.000 0.266 82 N C -1.642 173.791 175.510 -0.128 0.000 1.209 82 N CA -0.835 52.170 53.050 -0.074 0.000 0.929 82 N CB 1.395 39.873 38.487 -0.015 0.000 1.063 82 N HN 0.200 nan 8.380 nan 0.000 0.472 83 P HA 0.075 nan 4.420 nan 0.000 0.235 83 P C 0.826 178.005 177.300 -0.202 0.000 1.177 83 P CA 0.753 63.668 63.100 -0.308 0.000 0.785 83 P CB 0.103 31.526 31.700 -0.462 0.000 0.885 84 F N 0.178 120.130 119.950 0.002 0.000 2.335 84 F HA -0.064 4.463 4.527 -0.000 0.000 0.296 84 F C 2.329 178.129 175.800 -0.001 0.000 1.091 84 F CA 0.454 58.453 58.000 -0.001 0.000 1.399 84 F CB -0.636 38.362 39.000 -0.003 0.000 1.067 84 F HN -0.254 nan 8.300 nan 0.000 0.520 85 V N -1.516 118.494 119.914 0.159 0.000 2.809 85 V HA 0.029 4.149 4.120 -0.000 0.000 0.256 85 V C 1.966 178.100 176.094 0.066 0.000 1.080 85 V CA 1.978 64.337 62.300 0.099 0.000 1.102 85 V CB -1.281 30.584 31.823 0.071 0.000 0.705 85 V HN 0.266 nan 8.190 nan 0.000 0.475 86 G N -0.063 108.769 108.800 0.053 0.000 2.623 86 G HA2 0.067 4.027 3.960 -0.000 0.000 0.214 86 G HA3 0.067 4.027 3.960 -0.000 0.000 0.214 86 G C 1.382 176.309 174.900 0.044 0.000 1.138 86 G CA 0.417 45.540 45.100 0.037 0.000 0.794 86 G HN 0.532 nan 8.290 nan 0.000 0.535 87 L N 0.408 121.673 121.223 0.071 0.000 2.599 87 L HA 0.266 4.606 4.340 -0.000 0.000 0.230 87 L C 0.756 177.656 176.870 0.051 0.000 1.141 87 L CA -0.081 54.801 54.840 0.070 0.000 0.877 87 L CB 0.019 42.146 42.059 0.113 0.000 1.009 87 L HN 0.106 nan 8.230 nan 0.000 0.447 88 L N 1.450 122.702 121.223 0.047 0.000 2.415 88 L HA 0.221 4.561 4.340 -0.000 0.000 0.269 88 L C 1.177 178.057 176.870 0.017 0.000 1.244 88 L CA -0.216 54.641 54.840 0.028 0.000 1.113 88 L CB -0.945 41.132 42.059 0.030 0.000 1.352 88 L HN 0.266 nan 8.230 nan 0.000 0.433 89 G N 0.000 108.807 108.800 0.011 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 45.102 45.100 0.003 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925