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 3nfp_1_K DATA FIRST_RESID 1 DATA SEQUENCE ELcDDDPPEI PHATFKAMAY KEGTMLNcEc XXXXXRIKSG SLYMLcTGNS DATA SEQUENCE SHSSWDNQcQ cTSSXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XGHcREPPPW ENEATERIYH FVVGQMVYYX XXQGYRAXXX XXAESVcKMT DATA SEQUENCE HGKTRWTQPQ L 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 2 L N 2.370 123.597 121.223 0.007 0.000 2.949 2 L HA 0.360 4.700 4.340 -0.000 0.000 0.258 2 L C -1.143 175.752 176.870 0.042 0.000 0.941 2 L CA -0.660 54.203 54.840 0.039 0.000 1.053 2 L CB 1.103 43.175 42.059 0.021 0.000 1.550 2 L HN 0.729 nan 8.230 nan 0.000 0.493 3 c N 2.497 121.139 118.600 0.069 0.000 2.662 3 c HA 0.107 4.677 4.570 -0.000 0.000 0.420 3 c C 1.422 175.597 174.090 0.140 0.000 1.314 3 c CA -0.003 56.353 56.329 0.046 0.000 1.963 3 c CB 0.751 43.242 42.510 -0.032 0.000 2.686 3 c HN 0.831 nan 8.230 nan 0.000 0.609 4 D N 0.332 120.797 120.400 0.108 0.000 2.324 4 D HA 0.036 4.676 4.640 -0.000 0.000 0.212 4 D C 0.371 176.787 176.300 0.194 0.000 0.984 4 D CA 0.651 54.732 54.000 0.135 0.000 0.885 4 D CB 0.038 40.888 40.800 0.083 0.000 0.996 4 D HN 0.698 nan 8.370 nan 0.000 0.505 5 D N 0.252 120.781 120.400 0.216 0.000 2.304 5 D HA 0.121 4.761 4.640 -0.000 0.000 0.247 5 D C -0.595 175.995 176.300 0.484 0.000 1.089 5 D CA -0.234 53.942 54.000 0.293 0.000 0.910 5 D CB 0.839 41.802 40.800 0.272 0.000 1.199 5 D HN -0.112 nan 8.370 nan 0.000 0.426 6 D N 1.899 122.481 120.400 0.304 0.000 2.312 6 D HA 0.305 4.945 4.640 -0.000 0.000 0.248 6 D C -2.139 174.038 176.300 -0.206 0.000 1.086 6 D CA -1.436 52.653 54.000 0.149 0.000 0.948 6 D CB 0.647 41.504 40.800 0.095 0.000 1.162 6 D HN 0.219 nan 8.370 nan 0.000 0.446 7 P HA 0.130 nan 4.420 nan 0.000 0.268 7 P C -2.207 174.745 177.300 -0.581 0.000 1.205 7 P CA -0.780 61.638 63.100 -1.136 0.000 0.771 7 P CB -0.134 30.694 31.700 -1.453 0.000 0.858 8 P HA 0.161 nan 4.420 nan 0.000 0.282 8 P C -0.815 176.365 177.300 -0.200 0.000 1.286 8 P CA 0.024 62.984 63.100 -0.233 0.000 0.777 8 P CB 0.711 32.281 31.700 -0.217 0.000 1.184 9 E N -0.457 119.679 120.200 -0.108 0.000 2.255 9 E HA 0.391 4.741 4.350 -0.000 0.000 0.256 9 E C -0.897 175.683 176.600 -0.032 0.000 0.887 9 E CA -0.564 55.839 56.400 0.004 0.000 0.782 9 E CB 0.896 30.625 29.700 0.049 0.000 1.214 9 E HN 0.218 nan 8.360 nan 0.000 0.417 10 I N 4.805 125.355 120.570 -0.034 0.000 2.371 10 I HA 0.136 4.306 4.170 -0.000 0.000 0.290 10 I C -1.948 174.181 176.117 0.019 0.000 1.028 10 I CA -2.244 59.017 61.300 -0.065 0.000 1.345 10 I CB 0.423 38.332 38.000 -0.151 0.000 1.407 10 I HN 0.293 nan 8.210 nan 0.000 0.501 11 P HA -0.032 nan 4.420 nan 0.000 0.256 11 P C -0.555 176.831 177.300 0.143 0.000 1.189 11 P CA 0.448 63.593 63.100 0.076 0.000 0.808 11 P CB -0.308 31.430 31.700 0.063 0.000 0.793 12 H N 2.291 121.387 119.070 0.042 0.000 3.650 12 H HA 0.083 4.639 4.556 -0.000 0.000 0.336 12 H C -1.515 173.850 175.328 0.062 0.000 0.954 12 H CA 0.504 56.576 56.048 0.039 0.000 1.020 12 H CB -1.609 28.165 29.762 0.020 0.000 1.472 12 H HN 0.850 nan 8.280 nan 0.000 0.357 13 A N 3.059 125.802 122.820 -0.129 0.000 2.479 13 A HA 0.662 4.982 4.320 -0.000 0.000 0.297 13 A C -0.335 177.278 177.584 0.048 0.000 0.967 13 A CA -0.489 51.489 52.037 -0.098 0.000 0.606 13 A CB 0.025 19.023 19.000 -0.002 0.000 1.382 13 A HN 1.674 nan 8.150 nan 0.000 0.457 14 T N -0.709 113.866 114.554 0.035 0.000 2.912 14 T HA 0.778 5.128 4.350 -0.000 0.000 0.299 14 T C -0.661 173.950 174.700 -0.148 0.000 1.052 14 T CA -0.231 61.837 62.100 -0.053 0.000 0.996 14 T CB 1.216 70.016 68.868 -0.114 0.000 1.070 14 T HN 1.832 nan 8.240 nan 0.000 0.465 15 F N -0.053 119.632 119.950 -0.442 0.000 2.532 15 F HA 0.953 5.480 4.527 -0.000 0.000 0.321 15 F C -0.546 175.024 175.800 -0.383 0.000 1.089 15 F CA -1.034 56.544 58.000 -0.703 0.000 0.926 15 F CB 1.761 39.891 39.000 -1.450 0.000 1.168 15 F HN 0.649 nan 8.300 nan 0.000 0.459 16 K N 1.706 121.983 120.400 -0.205 0.000 2.548 16 K HA 0.855 5.175 4.320 -0.000 0.000 0.282 16 K C -1.685 174.871 176.600 -0.072 0.000 1.006 16 K CA -1.172 55.018 56.287 -0.161 0.000 0.892 16 K CB 2.591 35.000 32.500 -0.152 0.000 1.499 16 K HN 0.948 nan 8.250 nan 0.000 0.433 17 A N 0.904 123.660 122.820 -0.106 0.000 2.413 17 A HA 0.658 4.978 4.320 -0.000 0.000 0.307 17 A C -0.643 176.790 177.584 -0.252 0.000 1.087 17 A CA -0.484 51.457 52.037 -0.160 0.000 0.750 17 A CB 1.373 20.233 19.000 -0.234 0.000 1.296 17 A HN 0.696 nan 8.150 nan 0.000 0.423 18 M N 1.228 120.692 119.600 -0.226 0.000 3.049 18 M HA 0.333 4.813 4.480 -0.000 0.000 0.234 18 M C 1.149 177.288 176.300 -0.267 0.000 1.632 18 M CA 1.332 56.510 55.300 -0.204 0.000 1.259 18 M CB 0.027 32.575 32.600 -0.087 0.000 1.199 18 M HN 0.812 nan 8.290 nan 0.000 0.580 19 A N 0.475 123.178 122.820 -0.196 0.000 2.395 19 A HA 0.408 4.728 4.320 -0.000 0.000 0.286 19 A C -1.443 176.116 177.584 -0.041 0.000 1.193 19 A CA -0.111 51.863 52.037 -0.106 0.000 0.852 19 A CB -0.948 17.865 19.000 -0.312 0.000 1.118 19 A HN 0.396 nan 8.150 nan 0.000 0.524 20 Y N 2.620 123.101 120.300 0.302 0.000 2.341 20 Y HA 0.245 4.795 4.550 -0.000 0.000 0.340 20 Y C 0.926 177.003 175.900 0.295 0.000 0.997 20 Y CA -0.156 58.147 58.100 0.337 0.000 1.149 20 Y CB 1.130 39.826 38.460 0.394 0.000 1.171 20 Y HN 0.579 nan 8.280 nan 0.000 0.494 21 K N 2.923 123.575 120.400 0.420 0.000 2.319 21 K HA 0.031 4.351 4.320 -0.000 0.000 0.265 21 K C 0.013 176.650 176.600 0.062 0.000 1.000 21 K CA -0.458 55.917 56.287 0.146 0.000 0.943 21 K CB 0.505 33.087 32.500 0.137 0.000 0.950 21 K HN 0.708 nan 8.250 nan 0.000 0.485 22 E N 0.770 120.929 120.200 -0.069 0.000 2.406 22 E HA 0.100 4.450 4.350 -0.000 0.000 0.258 22 E C 0.592 177.178 176.600 -0.022 0.000 1.043 22 E CA 0.071 56.425 56.400 -0.077 0.000 0.929 22 E CB 0.265 29.901 29.700 -0.107 0.000 0.969 22 E HN 0.813 nan 8.360 nan 0.000 0.462 23 G N 3.415 112.213 108.800 -0.004 0.000 3.134 23 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.195 23 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.195 23 G C 0.300 175.247 174.900 0.078 0.000 1.054 23 G CA -0.176 44.941 45.100 0.029 0.000 0.828 23 G HN 0.579 nan 8.290 nan 0.000 0.462 24 T N 3.091 117.733 114.554 0.147 0.000 2.939 24 T HA 0.456 4.806 4.350 -0.000 0.000 0.312 24 T C 0.369 175.213 174.700 0.239 0.000 1.064 24 T CA 0.755 62.996 62.100 0.235 0.000 1.136 24 T CB 0.597 69.695 68.868 0.382 0.000 1.035 24 T HN 0.342 nan 8.240 nan 0.000 0.538 25 M N 2.744 122.466 119.600 0.204 0.000 2.530 25 M HA 0.558 5.038 4.480 -0.000 0.000 0.307 25 M C -1.597 174.791 176.300 0.146 0.000 1.161 25 M CA -1.025 54.382 55.300 0.177 0.000 0.903 25 M CB 1.919 34.517 32.600 -0.004 0.000 1.711 25 M HN 0.289 nan 8.290 nan 0.000 0.451 26 L N 2.329 123.634 121.223 0.137 0.000 2.431 26 L HA 0.502 4.842 4.340 -0.000 0.000 0.266 26 L C -0.840 176.111 176.870 0.135 0.000 0.978 26 L CA -0.794 54.020 54.840 -0.042 0.000 0.822 26 L CB 1.601 43.492 42.059 -0.280 0.000 1.310 26 L HN 0.657 nan 8.230 nan 0.000 0.409 27 N N 0.139 118.886 118.700 0.080 0.000 2.421 27 N HA 0.533 5.273 4.740 -0.000 0.000 0.285 27 N C -0.915 174.493 175.510 -0.171 0.000 1.027 27 N CA -0.538 52.470 53.050 -0.070 0.000 0.918 27 N CB 1.297 39.711 38.487 -0.122 0.000 1.152 27 N HN 0.499 nan 8.380 nan 0.000 0.485 28 c N 1.612 120.025 118.600 -0.311 0.000 2.452 28 c HA 0.332 4.902 4.570 -0.000 0.000 0.379 28 c C 1.228 175.148 174.090 -0.283 0.000 1.275 28 c CA -0.410 55.639 56.329 -0.467 0.000 2.056 28 c CB 0.221 42.245 42.510 -0.810 0.000 2.506 28 c HN 0.800 nan 8.230 nan 0.000 0.560 29 E N -0.005 120.109 120.200 -0.143 0.000 2.406 29 E HA 0.149 4.499 4.350 -0.000 0.000 0.204 29 E C 0.787 177.379 176.600 -0.014 0.000 0.820 29 E CA 0.367 56.734 56.400 -0.056 0.000 1.136 29 E CB 0.136 29.838 29.700 0.004 0.000 1.129 29 E HN 0.897 nan 8.360 nan 0.000 0.530 37 I N -0.470 120.060 120.570 -0.067 0.000 2.813 37 I HA 0.210 4.380 4.170 -0.000 0.000 0.287 37 I C 0.465 176.536 176.117 -0.077 0.000 1.196 37 I CA 0.682 61.925 61.300 -0.096 0.000 1.421 37 I CB 0.712 38.639 38.000 -0.122 0.000 1.365 37 I HN 0.853 nan 8.210 nan 0.000 0.591 38 K N 2.316 122.667 120.400 -0.083 0.000 2.350 38 K HA 0.100 4.420 4.320 -0.000 0.000 0.160 38 K C 0.345 176.904 176.600 -0.068 0.000 1.946 38 K CA -0.040 56.208 56.287 -0.066 0.000 1.138 38 K CB 0.385 32.855 32.500 -0.050 0.000 1.916 38 K HN 0.763 nan 8.250 nan 0.000 0.522 39 S N 0.265 115.916 115.700 -0.081 0.000 2.587 39 S HA 0.154 4.624 4.470 -0.000 0.000 0.260 39 S C 0.734 175.289 174.600 -0.075 0.000 1.353 39 S CA 0.210 58.365 58.200 -0.076 0.000 0.995 39 S CB 0.946 64.093 63.200 -0.089 0.000 0.912 39 S HN 0.399 nan 8.310 nan 0.000 0.568 40 G N 0.987 109.750 108.800 -0.061 0.000 3.458 40 G HA2 0.426 4.386 3.960 -0.000 0.000 0.256 40 G HA3 0.426 4.386 3.960 -0.000 0.000 0.256 40 G C -0.220 174.644 174.900 -0.060 0.000 0.938 40 G CA -0.243 44.825 45.100 -0.054 0.000 1.890 40 G HN 0.424 nan 8.290 nan 0.000 0.639 41 S N -1.074 114.576 115.700 -0.084 0.000 2.661 41 S HA 0.677 5.147 4.470 -0.000 0.000 0.285 41 S C 0.612 175.137 174.600 -0.125 0.000 1.138 41 S CA -0.684 57.461 58.200 -0.092 0.000 0.855 41 S CB 1.784 64.918 63.200 -0.110 0.000 1.136 41 S HN 0.397 nan 8.310 nan 0.000 0.484 42 L N -1.362 119.787 121.223 -0.123 0.000 3.112 42 L HA 0.715 5.055 4.340 -0.000 0.000 0.166 42 L C -0.879 175.781 176.870 -0.349 0.000 1.170 42 L CA -0.295 54.424 54.840 -0.202 0.000 0.854 42 L CB -0.055 41.969 42.059 -0.059 0.000 1.424 42 L HN 0.540 nan 8.230 nan 0.000 0.542 43 Y N -0.018 120.258 120.300 -0.040 0.000 2.605 43 Y HA 0.668 5.218 4.550 -0.000 0.000 0.343 43 Y C -0.408 175.485 175.900 -0.011 0.000 1.036 43 Y CA -0.950 57.136 58.100 -0.024 0.000 1.065 43 Y CB 1.995 40.467 38.460 0.020 0.000 1.288 43 Y HN -0.022 nan 8.280 nan 0.000 0.481 44 M N 2.859 122.576 119.600 0.195 0.000 2.157 44 M HA 0.359 4.839 4.480 -0.000 0.000 0.354 44 M C -1.560 174.947 176.300 0.345 0.000 1.170 44 M CA -0.737 54.683 55.300 0.200 0.000 1.060 44 M CB 1.269 33.905 32.600 0.060 0.000 1.615 44 M HN 0.449 nan 8.290 nan 0.000 0.460 45 L N 4.488 125.930 121.223 0.365 0.000 2.376 45 L HA 0.407 4.747 4.340 -0.000 0.000 0.275 45 L C -0.933 176.027 176.870 0.151 0.000 0.987 45 L CA -0.270 54.725 54.840 0.259 0.000 0.828 45 L CB 1.508 43.642 42.059 0.126 0.000 1.249 45 L HN 0.848 nan 8.230 nan 0.000 0.409 46 c N 4.013 122.567 118.600 -0.076 0.000 2.627 46 c HA 0.634 5.204 4.570 -0.000 0.000 0.404 46 c C 0.545 174.479 174.090 -0.261 0.000 1.340 46 c CA 0.168 56.161 56.329 -0.560 0.000 1.758 46 c CB -0.883 41.152 42.510 -0.792 0.000 2.501 46 c HN 0.931 nan 8.230 nan 0.000 0.588 47 T N 3.583 117.990 114.554 -0.246 0.000 2.909 47 T HA 0.816 5.166 4.350 -0.000 0.000 0.299 47 T C -0.326 174.300 174.700 -0.122 0.000 1.073 47 T CA 0.445 62.466 62.100 -0.132 0.000 0.999 47 T CB 1.409 70.237 68.868 -0.066 0.000 1.098 47 T HN 1.450 nan 8.240 nan 0.000 0.477 48 G N 3.111 111.860 108.800 -0.085 0.000 2.349 48 G HA2 0.403 4.363 3.960 -0.000 0.000 0.294 48 G HA3 0.403 4.363 3.960 -0.000 0.000 0.294 48 G C -1.155 173.714 174.900 -0.051 0.000 1.380 48 G CA -0.620 44.445 45.100 -0.059 0.000 0.811 48 G HN 0.659 nan 8.290 nan 0.000 0.519 49 N N -0.938 117.739 118.700 -0.039 0.000 2.625 49 N HA 0.441 5.181 4.740 -0.000 0.000 0.276 49 N C 1.548 177.025 175.510 -0.055 0.000 1.326 49 N CA 0.456 53.481 53.050 -0.042 0.000 0.816 49 N CB 0.366 38.834 38.487 -0.030 0.000 1.213 49 N HN 0.425 nan 8.380 nan 0.000 0.393 50 S N -0.585 115.081 115.700 -0.058 0.000 2.499 50 S HA 0.070 4.540 4.470 -0.000 0.000 0.225 50 S C 1.816 176.348 174.600 -0.113 0.000 1.050 50 S CA 0.618 58.776 58.200 -0.070 0.000 0.928 50 S CB -0.356 62.810 63.200 -0.057 0.000 0.803 50 S HN 0.408 nan 8.310 nan 0.000 0.506 51 S N 0.529 116.152 115.700 -0.128 0.000 2.404 51 S HA -0.013 4.457 4.470 -0.000 0.000 0.216 51 S C 0.628 174.943 174.600 -0.474 0.000 1.039 51 S CA 0.864 58.911 58.200 -0.255 0.000 1.062 51 S CB -0.343 62.782 63.200 -0.126 0.000 1.046 51 S HN 0.685 nan 8.310 nan 0.000 0.415 52 H N -1.098 117.966 119.070 -0.010 0.000 2.960 52 H HA 0.596 5.152 4.556 -0.000 0.000 0.303 52 H C -1.007 174.299 175.328 -0.037 0.000 1.412 52 H CA -0.206 55.836 56.048 -0.011 0.000 1.227 52 H CB 1.440 31.202 29.762 -0.000 0.000 1.912 52 H HN 0.504 nan 8.280 nan 0.000 0.583 53 S N -0.005 115.757 115.700 0.103 0.000 2.536 53 S HA 0.599 5.069 4.470 -0.000 0.000 0.271 53 S C -0.509 174.028 174.600 -0.106 0.000 1.134 53 S CA -0.762 57.413 58.200 -0.041 0.000 0.897 53 S CB 2.176 65.312 63.200 -0.106 0.000 1.094 53 S HN 0.741 nan 8.310 nan 0.000 0.473 54 S N 0.695 116.295 115.700 -0.166 0.000 2.806 54 S HA 0.832 5.302 4.470 -0.000 0.000 0.315 54 S C -1.580 172.822 174.600 -0.329 0.000 1.127 54 S CA -1.056 57.053 58.200 -0.152 0.000 0.918 54 S CB 0.438 63.632 63.200 -0.010 0.000 1.240 54 S HN 0.817 nan 8.310 nan 0.000 0.552 55 W N 0.796 122.127 121.300 0.051 0.000 2.475 55 W HA 0.449 5.109 4.660 -0.000 0.000 0.317 55 W C 1.070 177.610 176.519 0.035 0.000 1.046 55 W CA -0.556 56.816 57.345 0.045 0.000 1.215 55 W CB 1.311 30.801 29.460 0.051 0.000 1.335 55 W HN 0.919 nan 8.180 nan 0.000 0.471 56 D N 1.659 122.201 120.400 0.237 0.000 2.120 56 D HA -0.161 4.479 4.640 -0.000 0.000 0.202 56 D C -0.114 176.257 176.300 0.118 0.000 0.972 56 D CA 1.137 55.218 54.000 0.135 0.000 0.837 56 D CB 0.263 41.120 40.800 0.094 0.000 0.989 56 D HN 0.245 nan 8.370 nan 0.000 0.469 57 N N 1.454 120.230 118.700 0.126 0.000 2.776 57 N HA 0.029 4.769 4.740 -0.000 0.000 0.245 57 N C -0.861 174.663 175.510 0.023 0.000 1.121 57 N CA -0.286 52.801 53.050 0.063 0.000 0.852 57 N CB 1.012 39.530 38.487 0.051 0.000 1.142 57 N HN 0.112 nan 8.380 nan 0.000 0.514 58 Q N 0.934 120.744 119.800 0.018 0.000 2.432 58 Q HA 0.157 4.497 4.340 -0.000 0.000 0.264 58 Q C -0.136 175.801 176.000 -0.105 0.000 1.035 58 Q CA 0.239 56.027 55.803 -0.025 0.000 0.908 58 Q CB 1.065 29.812 28.738 0.014 0.000 1.280 58 Q HN 0.524 nan 8.270 nan 0.000 0.455 59 c N 1.669 120.151 118.600 -0.197 0.000 2.456 59 c HA 0.562 5.132 4.570 -0.000 0.000 0.325 59 c C 0.101 174.032 174.090 -0.264 0.000 1.217 59 c CA -0.736 55.402 56.329 -0.319 0.000 1.687 59 c CB 1.452 43.580 42.510 -0.636 0.000 2.270 59 c HN 0.690 nan 8.230 nan 0.000 0.499 60 Q N 0.370 120.041 119.800 -0.216 0.000 2.451 60 Q HA 0.703 5.043 4.340 -0.000 0.000 0.281 60 Q C -1.352 174.560 176.000 -0.147 0.000 1.099 60 Q CA -0.423 55.294 55.803 -0.143 0.000 0.806 60 Q CB 2.362 31.051 28.738 -0.081 0.000 1.419 60 Q HN 0.815 nan 8.270 nan 0.000 0.427 61 c N 0.657 119.201 118.600 -0.093 0.000 2.898 61 c HA 0.745 5.315 4.570 -0.000 0.000 0.304 61 c C 0.561 174.628 174.090 -0.038 0.000 1.237 61 c CA -0.466 55.820 56.329 -0.072 0.000 1.529 61 c CB 1.800 44.276 42.510 -0.057 0.000 2.021 61 c HN 1.003 nan 8.230 nan 0.000 0.474 62 T N -0.495 114.038 114.554 -0.035 0.000 2.797 62 T HA 0.746 5.096 4.350 -0.000 0.000 0.267 62 T C 0.395 175.086 174.700 -0.015 0.000 0.986 62 T CA -0.077 62.009 62.100 -0.023 0.000 0.999 62 T CB 0.765 69.618 68.868 -0.025 0.000 1.508 62 T HN 0.853 nan 8.240 nan 0.000 0.595 63 S N -0.229 115.464 115.700 -0.012 0.000 2.590 63 S HA 0.657 5.127 4.470 -0.000 0.000 0.282 63 S C 0.569 175.163 174.600 -0.011 0.000 1.136 63 S CA 0.172 58.367 58.200 -0.009 0.000 1.030 63 S CB 0.164 63.360 63.200 -0.006 0.000 1.195 63 S HN 1.859 nan 8.310 nan 0.000 0.506 103 H N -0.402 118.689 119.070 0.035 0.000 2.797 103 H HA 0.664 5.220 4.556 -0.000 0.000 0.372 103 H C -0.137 175.232 175.328 0.069 0.000 1.168 103 H CA -0.337 55.748 56.048 0.061 0.000 1.163 103 H CB 1.817 31.630 29.762 0.085 0.000 1.778 103 H HN 0.617 nan 8.280 nan 0.000 0.551 104 c N 0.586 119.311 118.600 0.208 0.000 2.411 104 c HA 0.722 5.292 4.570 -0.000 0.000 0.330 104 c C 0.480 174.825 174.090 0.424 0.000 1.224 104 c CA -1.198 55.223 56.329 0.153 0.000 1.770 104 c CB 0.884 43.245 42.510 -0.249 0.000 2.297 104 c HN 0.796 nan 8.230 nan 0.000 0.507 105 R N 0.802 121.553 120.500 0.419 0.000 2.738 105 R HA 0.260 4.600 4.340 -0.000 0.000 0.275 105 R C 0.467 177.174 176.300 0.680 0.000 1.121 105 R CA -0.235 56.149 56.100 0.473 0.000 1.207 105 R CB 0.435 30.918 30.300 0.305 0.000 1.141 105 R HN 0.789 nan 8.270 nan 0.000 0.571 106 E N 2.841 123.352 120.200 0.518 0.000 2.344 106 E HA 0.079 4.429 4.350 -0.000 0.000 0.270 106 E C -1.908 174.757 176.600 0.109 0.000 1.021 106 E CA -1.609 54.995 56.400 0.339 0.000 0.887 106 E CB 0.705 30.595 29.700 0.318 0.000 0.997 106 E HN 0.272 nan 8.360 nan 0.000 0.429 107 P HA 0.117 nan 4.420 nan 0.000 0.269 107 P C -2.541 174.686 177.300 -0.121 0.000 1.215 107 P CA -1.118 61.815 63.100 -0.279 0.000 0.780 107 P CB -0.237 31.054 31.700 -0.682 0.000 0.898 108 P HA 0.163 nan 4.420 nan 0.000 0.271 108 P C -2.240 175.010 177.300 -0.084 0.000 1.216 108 P CA -1.228 61.847 63.100 -0.041 0.000 0.771 108 P CB -0.938 30.767 31.700 0.008 0.000 0.864 109 P HA -0.091 nan 4.420 nan 0.000 0.263 109 P C 0.062 177.266 177.300 -0.160 0.000 1.175 109 P CA 0.289 63.195 63.100 -0.324 0.000 0.761 109 P CB 0.196 31.736 31.700 -0.266 0.000 0.794 110 W N 3.344 124.604 121.300 -0.068 0.000 1.877 110 W HA 0.405 5.065 4.660 0.000 0.000 0.645 110 W C 1.429 177.920 176.519 -0.046 0.000 1.412 110 W CA 0.068 57.378 57.345 -0.058 0.000 0.998 110 W CB -1.123 28.295 29.460 -0.070 0.000 3.511 110 W HN 0.172 nan 8.180 nan 0.000 0.755 111 E N -0.718 119.758 120.200 0.460 0.000 2.132 111 E HA 0.071 4.421 4.350 -0.000 0.000 0.193 111 E C 0.112 176.823 176.600 0.185 0.000 0.951 111 E CA 0.831 57.369 56.400 0.229 0.000 0.843 111 E CB -0.058 29.741 29.700 0.164 0.000 0.807 111 E HN 0.272 nan 8.360 nan 0.000 0.467 112 N N 1.622 120.521 118.700 0.332 0.000 2.733 112 N HA 0.131 4.871 4.740 -0.000 0.000 0.271 112 N C -1.091 174.557 175.510 0.230 0.000 1.720 112 N CA -0.030 53.131 53.050 0.185 0.000 0.803 112 N CB 1.132 39.695 38.487 0.126 0.000 1.208 112 N HN 0.101 nan 8.380 nan 0.000 0.498 113 E N 0.887 121.108 120.200 0.035 0.000 2.383 113 E HA 0.411 4.761 4.350 -0.000 0.000 0.264 113 E C 0.182 176.777 176.600 -0.009 0.000 1.050 113 E CA -0.242 56.136 56.400 -0.038 0.000 0.896 113 E CB 1.217 30.638 29.700 -0.465 0.000 0.982 113 E HN 0.422 nan 8.360 nan 0.000 0.424 114 A N 1.353 124.188 122.820 0.025 0.000 2.246 114 A HA 0.161 4.481 4.320 -0.000 0.000 0.291 114 A C 1.422 178.987 177.584 -0.033 0.000 1.103 114 A CA 0.020 52.059 52.037 0.004 0.000 0.844 114 A CB 0.202 19.216 19.000 0.024 0.000 1.136 114 A HN 0.789 nan 8.150 nan 0.000 0.500 115 T N -1.401 113.138 114.554 -0.025 0.000 2.759 115 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 115 T C 0.450 175.129 174.700 -0.034 0.000 1.042 115 T CA 1.815 63.895 62.100 -0.033 0.000 1.140 115 T CB -0.427 68.427 68.868 -0.022 0.000 0.864 115 T HN 0.675 nan 8.240 nan 0.000 0.455 116 E N 0.294 120.482 120.200 -0.021 0.000 2.238 116 E HA 0.579 4.928 4.350 -0.000 0.000 0.267 116 E C -0.765 175.823 176.600 -0.019 0.000 0.887 116 E CA -0.903 55.488 56.400 -0.014 0.000 0.769 116 E CB 1.823 31.523 29.700 0.001 0.000 1.187 116 E HN 0.222 nan 8.360 nan 0.000 0.416 117 R N 2.101 122.587 120.500 -0.022 0.000 2.439 117 R HA 0.388 4.728 4.340 -0.000 0.000 0.310 117 R C -0.498 175.712 176.300 -0.149 0.000 0.955 117 R CA -0.860 55.181 56.100 -0.099 0.000 0.853 117 R CB 0.936 31.140 30.300 -0.161 0.000 1.171 117 R HN 0.496 nan 8.270 nan 0.000 0.449 118 I N -0.630 119.814 120.570 -0.211 0.000 2.499 118 I HA 0.453 4.623 4.170 -0.000 0.000 0.296 118 I C -0.914 174.916 176.117 -0.478 0.000 0.992 118 I CA -0.424 60.762 61.300 -0.191 0.000 1.297 118 I CB 0.555 38.482 38.000 -0.121 0.000 1.410 118 I HN 0.378 nan 8.210 nan 0.000 0.507 119 Y N 2.900 123.009 120.300 -0.318 0.000 2.524 119 Y HA 0.534 5.084 4.550 -0.000 0.000 0.344 119 Y C -0.279 175.199 175.900 -0.703 0.000 1.012 119 Y CA -0.677 57.109 58.100 -0.523 0.000 1.068 119 Y CB 1.700 39.763 38.460 -0.662 0.000 1.249 119 Y HN 0.485 nan 8.280 nan 0.000 0.468 120 H N 3.476 122.461 119.070 -0.142 0.000 2.661 120 H HA 0.262 4.818 4.556 0.000 0.000 0.290 120 H C -0.935 174.372 175.328 -0.036 0.000 1.082 120 H CA -0.779 55.232 56.048 -0.062 0.000 1.234 120 H CB 0.133 29.873 29.762 -0.036 0.000 1.387 120 H HN 0.501 nan 8.280 nan 0.000 0.476 121 F N 1.641 121.824 119.950 0.389 0.000 2.403 121 F HA 0.237 4.764 4.527 -0.000 0.000 0.320 121 F C 1.165 177.103 175.800 0.230 0.000 1.176 121 F CA -0.695 57.519 58.000 0.358 0.000 1.206 121 F CB 0.843 40.139 39.000 0.493 0.000 1.235 121 F HN 0.194 nan 8.300 nan 0.000 0.565 122 V N -1.071 119.069 119.914 0.376 0.000 3.019 122 V HA 0.618 4.738 4.120 -0.000 0.000 0.317 122 V C -0.439 175.684 176.094 0.048 0.000 1.094 122 V CA -1.259 61.141 62.300 0.166 0.000 1.000 122 V CB 1.348 33.245 31.823 0.123 0.000 1.060 122 V HN 0.480 nan 8.190 nan 0.000 0.443 123 V N 2.712 122.607 119.914 -0.031 0.000 2.617 123 V HA 0.460 4.580 4.120 -0.000 0.000 0.304 123 V C 1.680 177.729 176.094 -0.074 0.000 1.040 123 V CA 1.855 64.088 62.300 -0.112 0.000 1.149 123 V CB -0.232 31.535 31.823 -0.093 0.000 0.914 123 V HN 1.824 nan 8.190 nan 0.000 0.487 124 G N 3.420 112.148 108.800 -0.119 0.000 2.284 124 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 124 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 124 G C 0.261 175.149 174.900 -0.020 0.000 1.009 124 G CA 0.205 45.274 45.100 -0.052 0.000 0.625 124 G HN 0.806 nan 8.290 nan 0.000 0.501 125 Q N 0.928 120.722 119.800 -0.010 0.000 2.349 125 Q HA 0.590 4.930 4.340 -0.000 0.000 0.287 125 Q C 0.240 176.281 176.000 0.068 0.000 1.044 125 Q CA 0.708 56.567 55.803 0.092 0.000 0.918 125 Q CB 0.341 29.224 28.738 0.241 0.000 1.242 125 Q HN 0.543 nan 8.270 nan 0.000 0.405 126 M N 4.883 124.518 119.600 0.058 0.000 2.263 126 M HA 0.494 4.974 4.480 -0.000 0.000 0.295 126 M C -1.523 174.665 176.300 -0.186 0.000 1.028 126 M CA -0.995 54.279 55.300 -0.044 0.000 0.921 126 M CB 1.491 33.999 32.600 -0.153 0.000 1.601 126 M HN 0.547 nan 8.290 nan 0.000 0.440 127 V N 1.805 121.573 119.914 -0.244 0.000 2.769 127 V HA 0.628 4.748 4.120 -0.000 0.000 0.312 127 V C -1.629 174.230 176.094 -0.392 0.000 1.058 127 V CA -0.647 61.468 62.300 -0.310 0.000 0.952 127 V CB 1.696 33.301 31.823 -0.363 0.000 1.019 127 V HN 0.806 nan 8.190 nan 0.000 0.445 128 Y N 1.916 122.157 120.300 -0.099 0.000 2.335 128 Y HA 0.696 5.246 4.550 0.000 0.000 0.338 128 Y C -0.256 175.588 175.900 -0.095 0.000 0.977 128 Y CA -0.253 57.825 58.100 -0.037 0.000 1.114 128 Y CB 1.569 40.004 38.460 -0.042 0.000 1.182 128 Y HN 0.666 nan 8.280 nan 0.000 0.463 134 G N 0.285 108.994 108.800 -0.152 0.000 2.498 134 G HA2 0.476 4.436 3.960 -0.000 0.000 0.301 134 G HA3 0.476 4.436 3.960 -0.000 0.000 0.301 134 G C -1.570 173.290 174.900 -0.067 0.000 1.577 134 G CA -0.614 44.354 45.100 -0.220 0.000 0.868 134 G HN -0.060 nan 8.290 nan 0.000 0.599 135 Y N 0.486 120.846 120.300 0.100 0.000 2.326 135 Y HA 0.705 5.255 4.550 -0.000 0.000 0.324 135 Y C 1.254 177.233 175.900 0.131 0.000 1.291 135 Y CA -0.374 57.788 58.100 0.104 0.000 1.348 135 Y CB 1.273 39.765 38.460 0.053 0.000 1.294 135 Y HN 0.674 nan 8.280 nan 0.000 0.525 136 R N 0.684 121.344 120.500 0.266 0.000 2.686 136 R HA 0.962 5.302 4.340 -0.000 0.000 0.283 136 R C -1.594 174.779 176.300 0.122 0.000 0.978 136 R CA -1.041 55.161 56.100 0.170 0.000 0.897 136 R CB 1.962 32.335 30.300 0.122 0.000 1.192 136 R HN 0.686 nan 8.270 nan 0.000 0.457 144 E N 0.660 120.895 120.200 0.059 0.000 2.331 144 E HA 0.683 5.033 4.350 -0.000 0.000 0.275 144 E C -0.941 175.644 176.600 -0.025 0.000 0.895 144 E CA -0.819 55.567 56.400 -0.023 0.000 0.753 144 E CB 2.037 31.628 29.700 -0.183 0.000 1.216 144 E HN 0.392 nan 8.360 nan 0.000 0.434 145 S N 1.966 117.682 115.700 0.026 0.000 2.442 145 S HA 0.473 4.943 4.470 -0.000 0.000 0.297 145 S C -0.609 174.113 174.600 0.203 0.000 1.131 145 S CA -0.461 57.801 58.200 0.103 0.000 1.092 145 S CB 0.779 64.077 63.200 0.165 0.000 0.998 145 S HN 0.401 nan 8.310 nan 0.000 0.478 146 V N 4.010 124.031 119.914 0.179 0.000 2.769 146 V HA 0.515 4.635 4.120 -0.000 0.000 0.312 146 V C -0.107 175.913 176.094 -0.124 0.000 1.061 146 V CA -1.019 61.317 62.300 0.061 0.000 0.931 146 V CB 1.654 33.455 31.823 -0.036 0.000 1.010 146 V HN 0.949 nan 8.190 nan 0.000 0.433 147 c N 4.439 122.707 118.600 -0.555 0.000 2.255 147 c HA 0.611 5.181 4.570 -0.000 0.000 0.326 147 c C 0.120 173.946 174.090 -0.439 0.000 1.258 147 c CA -0.568 55.227 56.329 -0.890 0.000 1.676 147 c CB -0.749 40.774 42.510 -1.645 0.000 2.314 147 c HN 0.947 nan 8.230 nan 0.000 0.509 148 K N 4.591 124.808 120.400 -0.305 0.000 2.328 148 K HA 0.635 4.955 4.320 -0.000 0.000 0.246 148 K C -0.897 175.620 176.600 -0.139 0.000 0.955 148 K CA -0.533 55.649 56.287 -0.176 0.000 0.817 148 K CB 2.080 34.513 32.500 -0.112 0.000 1.208 148 K HN 0.667 nan 8.250 nan 0.000 0.432 149 M N 2.257 121.797 119.600 -0.099 0.000 2.151 149 M HA 0.197 4.677 4.480 -0.000 0.000 0.290 149 M C -0.263 176.003 176.300 -0.057 0.000 0.965 149 M CA -0.170 55.088 55.300 -0.070 0.000 0.930 149 M CB 1.533 34.090 32.600 -0.070 0.000 1.560 149 M HN 0.883 nan 8.290 nan 0.000 0.438 150 T N -0.360 114.175 114.554 -0.031 0.000 3.499 150 T HA 0.265 4.615 4.350 -0.000 0.000 0.227 150 T C 0.796 175.409 174.700 -0.144 0.000 0.946 150 T CA 0.094 62.153 62.100 -0.069 0.000 1.368 150 T CB -0.137 68.749 68.868 0.030 0.000 1.227 150 T HN 0.712 nan 8.240 nan 0.000 0.398 151 H N 1.825 120.881 119.070 -0.023 0.000 2.498 151 H HA 0.450 5.006 4.556 -0.000 0.000 0.239 151 H C 1.398 176.716 175.328 -0.016 0.000 1.586 151 H CA 0.065 56.102 56.048 -0.017 0.000 1.164 151 H CB -0.297 29.456 29.762 -0.014 0.000 1.597 151 H HN 0.875 nan 8.280 nan 0.000 0.516 152 G N 1.888 110.713 108.800 0.041 0.000 2.180 152 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 152 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 152 G C 0.367 175.282 174.900 0.025 0.000 0.989 152 G CA 0.581 45.695 45.100 0.023 0.000 0.692 152 G HN 0.457 nan 8.290 nan 0.000 0.526 153 K N 0.862 121.282 120.400 0.034 0.000 2.376 153 K HA 0.599 4.919 4.320 -0.000 0.000 0.257 153 K C 0.146 176.744 176.600 -0.004 0.000 0.939 153 K CA -0.067 56.234 56.287 0.023 0.000 0.809 153 K CB 1.178 33.702 32.500 0.039 0.000 1.121 153 K HN 0.223 nan 8.250 nan 0.000 0.425 154 T N 1.669 116.211 114.554 -0.020 0.000 2.794 154 T HA 0.732 5.082 4.350 -0.000 0.000 0.280 154 T C -0.733 173.928 174.700 -0.063 0.000 0.987 154 T CA -0.992 61.069 62.100 -0.066 0.000 0.993 154 T CB 1.003 69.821 68.868 -0.083 0.000 0.939 154 T HN 0.651 nan 8.240 nan 0.000 0.449 155 R N 1.090 121.525 120.500 -0.110 0.000 2.604 155 R HA 0.564 4.904 4.340 -0.000 0.000 0.270 155 R C -1.965 174.263 176.300 -0.120 0.000 1.052 155 R CA -1.005 55.061 56.100 -0.057 0.000 0.902 155 R CB 0.367 30.675 30.300 0.013 0.000 1.233 155 R HN 0.673 nan 8.270 nan 0.000 0.455 156 W N 2.396 123.673 121.300 -0.038 0.000 2.368 156 W HA 0.272 4.932 4.660 -0.000 0.000 0.316 156 W C 0.616 177.089 176.519 -0.077 0.000 1.375 156 W CA 0.174 57.478 57.345 -0.068 0.000 1.261 156 W CB 1.087 30.491 29.460 -0.093 0.000 1.298 156 W HN 0.662 nan 8.180 nan 0.000 0.539 157 T N 0.682 115.303 114.554 0.113 0.000 2.916 157 T HA 0.028 4.378 4.350 -0.000 0.000 0.303 157 T C 0.096 174.804 174.700 0.013 0.000 1.025 157 T CA -0.787 61.335 62.100 0.038 0.000 1.142 157 T CB 1.100 69.971 68.868 0.005 0.000 0.947 157 T HN 0.377 nan 8.240 nan 0.000 0.544 158 Q N 4.101 123.883 119.800 -0.029 0.000 2.263 158 Q HA 0.222 4.562 4.340 -0.000 0.000 0.270 158 Q C -2.157 173.772 176.000 -0.118 0.000 1.104 158 Q CA -1.653 54.096 55.803 -0.090 0.000 0.909 158 Q CB 0.249 28.943 28.738 -0.073 0.000 1.214 158 Q HN 0.508 nan 8.270 nan 0.000 0.400 159 P HA -0.038 nan 4.420 nan 0.000 0.273 159 P C -0.979 176.229 177.300 -0.154 0.000 1.319 159 P CA -0.019 62.969 63.100 -0.187 0.000 0.885 159 P CB 0.374 31.882 31.700 -0.320 0.000 1.015 160 Q N 3.165 122.914 119.800 -0.085 0.000 2.318 160 Q HA 0.030 4.370 4.340 -0.000 0.000 0.270 160 Q C 0.066 176.039 176.000 -0.045 0.000 1.237 160 Q CA -0.278 55.491 55.803 -0.058 0.000 0.937 160 Q CB -0.056 28.663 28.738 -0.033 0.000 1.375 160 Q HN 0.385 nan 8.270 nan 0.000 0.452 161 L N 0.000 121.190 121.223 -0.056 0.000 2.949 161 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 161 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 161 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502