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 2d6n_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMALFSAQS PYINPIIPFT GPIQGGLQEG LQVTLQGTTK SFAQRFVVNF DATA SEQUENCE QNSFNGNDIA FHFNPRFEEG GYVVCNTKQN GQWGPEERKM QMPFQKGMPF DATA SEQUENCE ELCFLVQRSE FKVMVNKKFF VQYQHRVPYH LVDTIAVSGC LKLSFITFQT DATA SEQUENCE QN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 -1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 -1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 0 S N -1.409 114.295 115.700 0.006 0.000 2.561 0 S HA 0.306 4.775 4.470 -0.003 0.000 0.225 0 S C 0.767 175.372 174.600 0.009 0.000 0.977 0 S CA 0.926 59.131 58.200 0.008 0.000 0.926 0 S CB -0.190 63.018 63.200 0.013 0.000 0.769 0 S HN 0.388 nan 8.310 nan 0.000 0.533 1 M N 1.125 120.729 119.600 0.006 0.000 2.501 1 M HA 0.636 5.114 4.480 -0.003 0.000 0.293 1 M C -0.467 175.823 176.300 -0.017 0.000 1.192 1 M CA -0.352 54.956 55.300 0.012 0.000 0.886 1 M CB 2.188 34.807 32.600 0.032 0.000 1.710 1 M HN 0.111 nan 8.290 nan 0.000 0.457 2 A N 3.506 126.312 122.820 -0.023 0.000 2.488 2 A HA 0.630 4.949 4.320 -0.003 0.000 0.249 2 A C -0.880 176.606 177.584 -0.163 0.000 1.083 2 A CA 0.024 51.980 52.037 -0.135 0.000 0.768 2 A CB -0.234 18.700 19.000 -0.110 0.000 1.017 2 A HN 0.816 nan 8.150 nan 0.000 0.496 3 L N 1.897 122.924 121.223 -0.327 0.000 2.362 3 L HA 0.654 4.992 4.340 -0.003 0.000 0.271 3 L C -1.115 175.493 176.870 -0.437 0.000 1.002 3 L CA -0.359 54.362 54.840 -0.198 0.000 0.818 3 L CB 1.883 43.897 42.059 -0.075 0.000 1.298 3 L HN 0.684 nan 8.230 nan 0.000 0.420 4 F N -0.263 119.703 119.950 0.027 0.000 2.532 4 F HA 0.401 4.927 4.527 -0.003 0.000 0.321 4 F C 0.576 176.397 175.800 0.035 0.000 1.089 4 F CA -0.656 57.357 58.000 0.023 0.000 0.926 4 F CB 2.182 41.196 39.000 0.023 0.000 1.168 4 F HN 0.306 nan 8.300 nan 0.000 0.459 5 S N 1.130 116.941 115.700 0.184 0.000 2.560 5 S HA 0.329 4.797 4.470 -0.003 0.000 0.284 5 S C 0.764 175.455 174.600 0.153 0.000 1.327 5 S CA 0.118 58.400 58.200 0.137 0.000 1.055 5 S CB 1.197 64.446 63.200 0.082 0.000 0.868 5 S HN 0.787 nan 8.310 nan 0.000 0.506 6 A N 2.131 125.048 122.820 0.162 0.000 2.108 6 A HA 0.268 4.587 4.320 -0.003 0.000 0.206 6 A C 0.597 178.218 177.584 0.062 0.000 1.212 6 A CA 0.129 52.243 52.037 0.129 0.000 0.843 6 A CB 0.169 19.271 19.000 0.171 0.000 0.902 6 A HN 0.767 nan 8.150 nan 0.000 0.477 7 Q N -0.178 119.654 119.800 0.053 0.000 2.391 7 Q HA 0.484 4.822 4.340 -0.003 0.000 0.279 7 Q C -1.346 174.653 176.000 -0.003 0.000 1.028 7 Q CA -0.576 55.181 55.803 -0.078 0.000 0.836 7 Q CB 1.519 30.049 28.738 -0.346 0.000 1.414 7 Q HN 0.171 nan 8.270 nan 0.000 0.397 8 S N 3.560 119.226 115.700 -0.057 0.000 2.566 8 S HA 0.207 4.675 4.470 -0.003 0.000 0.280 8 S C -2.212 172.360 174.600 -0.046 0.000 1.343 8 S CA -0.503 57.672 58.200 -0.042 0.000 1.036 8 S CB 0.212 63.374 63.200 -0.062 0.000 0.866 8 S HN 0.504 nan 8.310 nan 0.000 0.526 9 P HA 0.129 nan 4.420 nan 0.000 0.272 9 P C -1.237 176.023 177.300 -0.067 0.000 1.230 9 P CA -0.199 62.907 63.100 0.009 0.000 0.788 9 P CB 0.230 31.901 31.700 -0.048 0.000 0.949 10 Y N 1.110 121.518 120.300 0.180 0.000 2.425 10 Y HA 0.322 4.871 4.550 -0.002 0.000 0.347 10 Y C 0.932 176.828 175.900 -0.008 0.000 0.976 10 Y CA -0.470 57.652 58.100 0.036 0.000 1.190 10 Y CB 0.221 38.593 38.460 -0.146 0.000 1.136 10 Y HN 0.077 nan 8.280 nan 0.000 0.517 11 I N 3.697 124.353 120.570 0.144 0.000 2.353 11 I HA 0.158 4.327 4.170 -0.003 0.000 0.293 11 I C -0.037 176.108 176.117 0.047 0.000 0.992 11 I CA -0.740 60.624 61.300 0.107 0.000 1.268 11 I CB 0.950 38.999 38.000 0.082 0.000 1.387 11 I HN 0.715 nan 8.210 nan 0.000 0.478 12 N N 4.240 122.949 118.700 0.016 0.000 2.686 12 N HA -0.147 4.592 4.740 -0.003 0.000 0.261 12 N C -2.422 173.045 175.510 -0.072 0.000 1.001 12 N CA -0.198 52.830 53.050 -0.037 0.000 0.764 12 N CB -1.036 37.442 38.487 -0.015 0.000 0.898 12 N HN 0.443 nan 8.380 nan 0.000 0.544 13 P HA 0.102 nan 4.420 nan 0.000 0.271 13 P C 0.192 177.422 177.300 -0.116 0.000 1.216 13 P CA 0.121 63.055 63.100 -0.278 0.000 0.771 13 P CB 0.780 31.956 31.700 -0.874 0.000 0.864 14 I N 3.580 124.158 120.570 0.013 0.000 2.441 14 I HA 0.137 4.306 4.170 -0.003 0.000 0.287 14 I C 0.892 177.057 176.117 0.080 0.000 1.049 14 I CA -0.582 60.741 61.300 0.038 0.000 1.381 14 I CB 0.326 38.356 38.000 0.050 0.000 1.409 14 I HN 0.110 nan 8.210 nan 0.000 0.523 15 I N 7.908 128.500 120.570 0.037 0.000 2.395 15 I HA 0.240 4.409 4.170 -0.003 0.000 0.289 15 I C -1.589 174.552 176.117 0.040 0.000 1.023 15 I CA -2.087 59.241 61.300 0.047 0.000 1.350 15 I CB 0.079 38.081 38.000 0.004 0.000 1.409 15 I HN 0.392 nan 8.210 nan 0.000 0.507 16 P HA 0.272 nan 4.420 nan 0.000 0.275 16 P C -1.094 176.261 177.300 0.091 0.000 1.227 16 P CA -0.151 62.983 63.100 0.057 0.000 0.781 16 P CB 0.871 32.589 31.700 0.030 0.000 0.906 17 F N 1.740 121.655 119.950 -0.059 0.000 2.520 17 F HA 0.537 5.060 4.527 -0.006 0.000 0.322 17 F C -0.913 174.827 175.800 -0.100 0.000 1.103 17 F CA -0.121 57.824 58.000 -0.092 0.000 0.926 17 F CB 2.047 40.976 39.000 -0.118 0.000 1.154 17 F HN 0.199 nan 8.300 nan 0.000 0.453 18 T N 4.247 118.192 114.554 -1.015 0.000 2.928 18 T HA 0.768 5.116 4.350 -0.003 0.000 0.296 18 T C -0.493 173.497 174.700 -1.183 0.000 1.000 18 T CA -0.732 60.865 62.100 -0.837 0.000 0.989 18 T CB 1.369 70.021 68.868 -0.361 0.000 1.005 18 T HN 1.010 nan 8.240 nan 0.000 0.442 19 G N 2.925 111.171 108.800 -0.924 0.000 2.660 19 G HA2 0.733 4.691 3.960 -0.003 0.000 0.290 19 G HA3 0.733 4.691 3.960 -0.003 0.000 0.290 19 G C -3.334 171.534 174.900 -0.054 0.000 1.432 19 G CA -1.361 43.412 45.100 -0.544 0.000 0.807 19 G HN 0.427 nan 8.290 nan 0.000 0.485 20 P HA 0.329 nan 4.420 nan 0.000 0.271 20 P C -0.349 177.073 177.300 0.204 0.000 1.218 20 P CA -0.110 63.083 63.100 0.155 0.000 0.780 20 P CB 1.167 32.938 31.700 0.119 0.000 0.901 21 I N 2.792 123.443 120.570 0.134 0.000 2.347 21 I HA 0.153 4.321 4.170 -0.003 0.000 0.283 21 I C 0.731 176.848 176.117 -0.000 0.000 1.058 21 I CA -0.445 60.888 61.300 0.055 0.000 1.202 21 I CB 0.316 38.469 38.000 0.255 0.000 1.386 21 I HN 0.199 nan 8.210 nan 0.000 0.475 22 Q N 4.580 124.321 119.800 -0.098 0.000 2.244 22 Q HA 0.198 4.536 4.340 -0.003 0.000 0.278 22 Q C 1.225 177.223 176.000 -0.002 0.000 1.093 22 Q CA 0.747 56.524 55.803 -0.044 0.000 0.916 22 Q CB 0.661 29.350 28.738 -0.082 0.000 1.159 22 Q HN 0.978 nan 8.270 nan 0.000 0.384 23 G N 2.194 111.012 108.800 0.030 0.000 2.176 23 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.253 23 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.253 23 G C 0.446 175.406 174.900 0.100 0.000 0.979 23 G CA -0.068 45.075 45.100 0.071 0.000 0.641 23 G HN 1.347 nan 8.290 nan 0.000 0.530 24 G N -1.284 107.555 108.800 0.065 0.000 2.730 24 G HA2 0.110 4.069 3.960 -0.003 0.000 0.686 24 G HA3 0.110 4.069 3.960 -0.003 0.000 0.686 24 G C -0.049 174.982 174.900 0.219 0.000 1.343 24 G CA -0.307 44.829 45.100 0.060 0.000 0.826 24 G HN 1.255 nan 8.290 nan 0.000 0.582 25 L N 0.975 122.368 121.223 0.283 0.000 2.485 25 L HA 0.363 4.701 4.340 -0.003 0.000 0.275 25 L C 1.205 178.331 176.870 0.425 0.000 1.207 25 L CA 0.277 55.318 54.840 0.336 0.000 0.855 25 L CB 0.558 42.817 42.059 0.334 0.000 1.114 25 L HN 0.815 nan 8.230 nan 0.000 0.485 26 Q N 1.731 121.681 119.800 0.250 0.000 2.394 26 Q HA 0.402 4.741 4.340 -0.003 0.000 0.273 26 Q C -0.904 175.103 176.000 0.012 0.000 1.089 26 Q CA -0.951 54.991 55.803 0.232 0.000 0.812 26 Q CB 2.194 31.032 28.738 0.167 0.000 1.353 26 Q HN 0.477 nan 8.270 nan 0.000 0.438 27 E N 0.452 120.676 120.200 0.040 0.000 2.529 27 E HA 0.110 4.458 4.350 -0.003 0.000 0.259 27 E C 0.513 177.097 176.600 -0.027 0.000 0.966 27 E CA 1.574 57.926 56.400 -0.081 0.000 0.937 27 E CB -0.096 29.642 29.700 0.063 0.000 0.923 27 E HN 0.921 nan 8.360 nan 0.000 0.468 28 G N 3.300 112.072 108.800 -0.047 0.000 2.195 28 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.246 28 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.246 28 G C -0.011 174.922 174.900 0.055 0.000 0.984 28 G CA 0.165 45.276 45.100 0.018 0.000 0.633 28 G HN 0.537 nan 8.290 nan 0.000 0.525 29 L N 1.601 122.857 121.223 0.055 0.000 2.416 29 L HA 0.569 4.907 4.340 -0.003 0.000 0.272 29 L C 0.407 177.367 176.870 0.150 0.000 1.161 29 L CA 0.081 54.999 54.840 0.130 0.000 0.845 29 L CB 0.719 42.882 42.059 0.173 0.000 1.119 29 L HN 0.350 nan 8.230 nan 0.000 0.464 30 Q N 4.627 124.535 119.800 0.179 0.000 2.333 30 Q HA 0.466 4.804 4.340 -0.003 0.000 0.265 30 Q C -1.244 174.881 176.000 0.209 0.000 0.989 30 Q CA -0.835 55.081 55.803 0.187 0.000 0.842 30 Q CB 2.280 31.104 28.738 0.142 0.000 1.262 30 Q HN 0.472 nan 8.270 nan 0.000 0.451 31 V N 2.832 122.907 119.914 0.270 0.000 2.328 31 V HA 0.320 4.438 4.120 -0.003 0.000 0.278 31 V C -0.156 176.090 176.094 0.254 0.000 1.021 31 V CA -0.353 62.071 62.300 0.207 0.000 0.838 31 V CB 1.422 33.483 31.823 0.397 0.000 0.999 31 V HN 0.742 nan 8.190 nan 0.000 0.447 32 T N 6.623 121.240 114.554 0.106 0.000 2.779 32 T HA 0.658 5.006 4.350 -0.003 0.000 0.280 32 T C -0.558 174.233 174.700 0.151 0.000 0.987 32 T CA -0.382 61.813 62.100 0.159 0.000 0.966 32 T CB 1.306 70.276 68.868 0.170 0.000 0.933 32 T HN 0.222 nan 8.240 nan 0.000 0.442 33 L N 3.625 124.939 121.223 0.152 0.000 2.287 33 L HA 0.535 4.873 4.340 -0.003 0.000 0.287 33 L C 0.000 176.807 176.870 -0.105 0.000 1.022 33 L CA -0.445 54.438 54.840 0.072 0.000 0.814 33 L CB 1.542 43.736 42.059 0.225 0.000 1.217 33 L HN 0.510 nan 8.230 nan 0.000 0.420 34 Q N 1.939 121.420 119.800 -0.533 0.000 2.325 34 Q HA 0.793 5.131 4.340 -0.003 0.000 0.262 34 Q C -0.269 175.189 176.000 -0.903 0.000 0.968 34 Q CA -0.090 55.207 55.803 -0.843 0.000 0.877 34 Q CB 1.772 29.564 28.738 -1.577 0.000 1.253 34 Q HN 0.769 nan 8.270 nan 0.000 0.448 35 G N 1.165 109.238 108.800 -1.211 0.000 2.570 35 G HA2 0.580 4.538 3.960 -0.003 0.000 0.310 35 G HA3 0.580 4.538 3.960 -0.003 0.000 0.310 35 G C -1.418 172.830 174.900 -1.088 0.000 1.266 35 G CA -0.570 43.864 45.100 -1.108 0.000 0.825 35 G HN 0.483 nan 8.290 nan 0.000 0.483 36 T N 0.757 114.950 114.554 -0.602 0.000 2.921 36 T HA 0.567 4.915 4.350 -0.003 0.000 0.297 36 T C -0.453 174.268 174.700 0.035 0.000 1.013 36 T CA -0.333 61.634 62.100 -0.221 0.000 0.990 36 T CB 1.594 70.359 68.868 -0.171 0.000 1.023 36 T HN 0.539 nan 8.240 nan 0.000 0.447 37 T N 4.171 118.853 114.554 0.214 0.000 2.870 37 T HA 0.201 4.549 4.350 -0.003 0.000 0.300 37 T C 0.681 175.352 174.700 -0.049 0.000 0.989 37 T CA -0.311 61.838 62.100 0.083 0.000 1.139 37 T CB 0.329 69.289 68.868 0.152 0.000 0.920 37 T HN 0.367 nan 8.240 nan 0.000 0.537 38 K N 1.975 122.322 120.400 -0.088 0.000 2.336 38 K HA 0.085 4.403 4.320 -0.003 0.000 0.262 38 K C 1.419 177.921 176.600 -0.163 0.000 0.992 38 K CA -0.281 55.951 56.287 -0.091 0.000 0.927 38 K CB 0.328 32.799 32.500 -0.049 0.000 0.956 38 K HN 0.466 nan 8.250 nan 0.000 0.495 39 S N 0.953 116.568 115.700 -0.141 0.000 2.419 39 S HA -0.076 4.392 4.470 -0.003 0.000 0.233 39 S C 0.401 174.627 174.600 -0.623 0.000 1.016 39 S CA 1.185 59.183 58.200 -0.337 0.000 0.974 39 S CB -0.040 62.999 63.200 -0.269 0.000 0.786 39 S HN 0.412 nan 8.310 nan 0.000 0.492 40 F N 1.248 121.120 119.950 -0.131 0.000 2.831 40 F HA 0.503 5.014 4.527 -0.026 0.000 0.355 40 F C 0.537 176.234 175.800 -0.172 0.000 1.341 40 F CA -1.064 56.856 58.000 -0.134 0.000 1.201 40 F CB -0.178 38.776 39.000 -0.076 0.000 1.058 40 F HN -0.029 nan 8.300 nan 0.000 0.514 41 A N 0.529 123.211 122.820 -0.231 0.000 2.565 41 A HA 0.107 4.425 4.320 -0.003 0.000 0.237 41 A C 1.261 178.766 177.584 -0.131 0.000 1.053 41 A CA 0.269 52.147 52.037 -0.266 0.000 0.755 41 A CB 0.568 19.199 19.000 -0.615 0.000 0.980 41 A HN 0.494 nan 8.150 nan 0.000 0.506 42 Q N 1.014 120.840 119.800 0.043 0.000 2.388 42 Q HA 0.163 4.501 4.340 -0.003 0.000 0.204 42 Q C 0.391 176.505 176.000 0.190 0.000 0.946 42 Q CA 1.145 57.020 55.803 0.121 0.000 0.880 42 Q CB 0.291 29.069 28.738 0.067 0.000 0.997 42 Q HN 0.830 nan 8.270 nan 0.000 0.552 43 R N -0.731 119.846 120.500 0.128 0.000 2.739 43 R HA 0.490 4.829 4.340 -0.003 0.000 0.271 43 R C -1.202 175.154 176.300 0.093 0.000 1.010 43 R CA -0.585 55.528 56.100 0.022 0.000 0.897 43 R CB 1.861 32.110 30.300 -0.085 0.000 1.236 43 R HN 0.009 nan 8.270 nan 0.000 0.466 44 F N -1.684 118.201 119.950 -0.110 0.000 2.664 44 F HA 0.840 5.368 4.527 0.001 0.000 0.317 44 F C -1.571 174.110 175.800 -0.197 0.000 1.108 44 F CA -1.160 56.760 58.000 -0.133 0.000 0.957 44 F CB 1.247 40.169 39.000 -0.131 0.000 1.365 44 F HN 0.135 nan 8.300 nan 0.000 0.475 45 V N 1.933 121.952 119.914 0.175 0.000 2.760 45 V HA 0.634 4.752 4.120 -0.003 0.000 0.309 45 V C -1.169 174.973 176.094 0.081 0.000 1.077 45 V CA -0.820 61.471 62.300 -0.015 0.000 0.910 45 V CB 1.904 33.734 31.823 0.011 0.000 1.008 45 V HN 0.808 nan 8.190 nan 0.000 0.424 46 V N 4.202 124.121 119.914 0.008 0.000 2.409 46 V HA 0.471 4.589 4.120 -0.003 0.000 0.291 46 V C -0.259 175.663 176.094 -0.287 0.000 1.020 46 V CA -0.640 61.597 62.300 -0.104 0.000 0.848 46 V CB 1.614 33.422 31.823 -0.025 0.000 0.990 46 V HN 0.937 nan 8.190 nan 0.000 0.430 47 N N 3.823 122.345 118.700 -0.297 0.000 2.372 47 N HA 0.613 5.351 4.740 -0.003 0.000 0.291 47 N C -1.450 173.827 175.510 -0.389 0.000 1.024 47 N CA -0.525 52.412 53.050 -0.187 0.000 0.873 47 N CB 1.735 40.229 38.487 0.012 0.000 1.206 47 N HN 0.506 nan 8.380 nan 0.000 0.486 48 F N 2.370 122.266 119.950 -0.090 0.000 2.361 48 F HA 0.280 4.807 4.527 0.000 0.000 0.364 48 F C 0.514 176.369 175.800 0.092 0.000 1.120 48 F CA -0.562 57.443 58.000 0.008 0.000 1.102 48 F CB 0.962 39.978 39.000 0.026 0.000 1.183 48 F HN 0.359 nan 8.300 nan 0.000 0.476 49 Q N 1.396 121.311 119.800 0.191 0.000 2.528 49 Q HA 0.478 4.816 4.340 -0.003 0.000 0.289 49 Q C -1.525 174.531 176.000 0.093 0.000 1.091 49 Q CA -1.304 54.572 55.803 0.121 0.000 0.797 49 Q CB 2.125 30.883 28.738 0.035 0.000 1.466 49 Q HN 0.368 nan 8.270 nan 0.000 0.436 50 N N 1.357 120.082 118.700 0.041 0.000 2.485 50 N HA 0.253 4.991 4.740 -0.003 0.000 0.243 50 N C -1.271 174.206 175.510 -0.055 0.000 0.987 50 N CA 1.169 54.223 53.050 0.007 0.000 0.940 50 N CB 0.579 39.066 38.487 -0.000 0.000 1.122 50 N HN 0.924 nan 8.380 nan 0.000 0.509 51 S N 2.571 118.251 115.700 -0.032 0.000 3.914 51 S HA -0.231 4.237 4.470 -0.003 0.000 0.674 51 S C 0.873 175.423 174.600 -0.083 0.000 1.528 51 S CA 0.355 58.523 58.200 -0.052 0.000 1.636 51 S CB -1.516 61.577 63.200 -0.177 0.000 0.356 51 S HN 0.627 nan 8.310 nan 0.000 1.280 52 F N 1.539 121.467 119.950 -0.037 0.000 2.333 52 F HA 0.064 4.588 4.527 -0.004 0.000 0.300 52 F C 1.929 177.701 175.800 -0.048 0.000 1.083 52 F CA 1.232 59.201 58.000 -0.052 0.000 1.395 52 F CB -1.080 37.888 39.000 -0.053 0.000 1.056 52 F HN 0.837 nan 8.300 nan 0.000 0.529 53 N N 1.014 119.181 118.700 -0.890 0.000 2.084 53 N HA -0.026 4.712 4.740 -0.003 0.000 0.190 53 N C 1.815 177.158 175.510 -0.279 0.000 1.030 53 N CA 2.414 55.041 53.050 -0.705 0.000 0.849 53 N CB -0.589 37.403 38.487 -0.825 0.000 1.012 53 N HN 0.505 nan 8.380 nan 0.000 0.423 54 G N -1.009 107.658 108.800 -0.223 0.000 2.175 54 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.244 54 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.244 54 G C 0.869 175.656 174.900 -0.189 0.000 0.982 54 G CA 0.387 45.398 45.100 -0.148 0.000 0.641 54 G HN 0.417 nan 8.290 nan 0.000 0.527 55 N N 1.052 119.627 118.700 -0.209 0.000 2.331 55 N HA 0.059 4.797 4.740 -0.003 0.000 0.180 55 N C -0.065 175.318 175.510 -0.213 0.000 1.019 55 N CA 1.124 54.043 53.050 -0.218 0.000 0.881 55 N CB 0.111 38.487 38.487 -0.186 0.000 0.972 55 N HN 0.522 nan 8.380 nan 0.000 0.435 56 D N 0.649 120.952 120.400 -0.162 0.000 2.454 56 D HA 0.302 4.940 4.640 -0.003 0.000 0.247 56 D C -0.370 175.904 176.300 -0.044 0.000 1.129 56 D CA -0.166 53.773 54.000 -0.102 0.000 0.877 56 D CB 1.485 42.244 40.800 -0.068 0.000 1.082 56 D HN 0.010 nan 8.370 nan 0.000 0.537 57 I N 2.046 122.597 120.570 -0.031 0.000 2.359 57 I HA 0.197 4.365 4.170 -0.003 0.000 0.284 57 I C 1.472 177.719 176.117 0.216 0.000 1.018 57 I CA -0.437 60.916 61.300 0.087 0.000 1.173 57 I CB 1.840 39.885 38.000 0.074 0.000 1.326 57 I HN 0.319 nan 8.210 nan 0.000 0.462 58 A N 6.684 129.680 122.820 0.293 0.000 1.908 58 A HA -0.118 4.200 4.320 -0.003 0.000 0.218 58 A C 0.628 178.551 177.584 0.565 0.000 1.181 58 A CA 1.724 54.013 52.037 0.420 0.000 0.627 58 A CB 0.052 19.343 19.000 0.484 0.000 0.818 58 A HN 0.548 nan 8.150 nan 0.000 0.445 59 F N -0.603 119.505 119.950 0.262 0.000 2.730 59 F HA 0.486 5.013 4.527 0.001 0.000 0.335 59 F C -1.114 174.763 175.800 0.129 0.000 1.212 59 F CA -1.934 56.094 58.000 0.046 0.000 1.016 59 F CB 0.821 39.589 39.000 -0.387 0.000 1.290 59 F HN 0.232 nan 8.300 nan 0.000 0.495 60 H N 6.506 125.623 119.070 0.078 0.000 2.541 60 H HA 0.462 5.016 4.556 -0.003 0.000 0.316 60 H C -1.849 173.323 175.328 -0.260 0.000 1.043 60 H CA -0.537 55.494 56.048 -0.029 0.000 1.232 60 H CB 0.805 30.720 29.762 0.254 0.000 1.406 60 H HN 0.464 nan 8.280 nan 0.000 0.469 61 F N 5.708 125.163 119.950 -0.825 0.000 2.402 61 F HA 0.344 4.868 4.527 -0.006 0.000 0.355 61 F C -1.008 174.405 175.800 -0.644 0.000 1.123 61 F CA -0.775 56.820 58.000 -0.676 0.000 1.021 61 F CB 0.815 39.491 39.000 -0.540 0.000 1.160 61 F HN 0.625 nan 8.300 nan 0.000 0.451 62 N N 7.657 125.688 118.700 -1.115 0.000 2.727 62 N HA 0.422 5.160 4.740 -0.003 0.000 0.252 62 N C -3.177 171.743 175.510 -0.983 0.000 1.283 62 N CA -2.260 50.219 53.050 -0.952 0.000 0.782 62 N CB 1.263 39.275 38.487 -0.793 0.000 1.199 62 N HN 0.125 nan 8.380 nan 0.000 0.520 63 P HA 0.140 nan 4.420 nan 0.000 0.267 63 P C -0.823 175.897 177.300 -0.966 0.000 1.205 63 P CA 0.317 62.722 63.100 -1.158 0.000 0.765 63 P CB 0.465 31.253 31.700 -1.520 0.000 0.828 64 R N 3.173 123.107 120.500 -0.943 0.000 2.451 64 R HA 0.351 4.690 4.340 -0.003 0.000 0.307 64 R C -0.617 175.297 176.300 -0.644 0.000 0.965 64 R CA -0.530 55.131 56.100 -0.731 0.000 0.865 64 R CB 0.858 30.604 30.300 -0.924 0.000 1.174 64 R HN 0.402 nan 8.270 nan 0.000 0.455 65 F N 2.447 122.255 119.950 -0.235 0.000 2.640 65 F HA 0.218 4.751 4.527 0.009 0.000 0.354 65 F C 0.289 176.058 175.800 -0.051 0.000 1.213 65 F CA 0.077 58.010 58.000 -0.111 0.000 1.314 65 F CB 0.223 39.183 39.000 -0.066 0.000 1.679 65 F HN 0.310 nan 8.300 nan 0.000 0.622 66 E N -0.128 120.100 120.200 0.046 0.000 2.343 66 E HA 0.265 4.614 4.350 -0.003 0.000 0.278 66 E C -0.384 176.332 176.600 0.194 0.000 0.910 66 E CA -0.968 55.499 56.400 0.111 0.000 0.757 66 E CB 1.679 31.434 29.700 0.093 0.000 1.218 66 E HN 0.308 nan 8.360 nan 0.000 0.435 67 E N 0.543 120.828 120.200 0.142 0.000 2.476 67 E HA -0.310 4.039 4.350 -0.003 0.000 0.251 67 E C 0.579 177.234 176.600 0.092 0.000 1.130 67 E CA 0.547 57.009 56.400 0.103 0.000 0.736 67 E CB -1.428 28.318 29.700 0.076 0.000 1.298 67 E HN 1.036 nan 8.360 nan 0.000 0.400 68 G N -1.267 107.587 108.800 0.090 0.000 2.195 68 G HA2 -0.105 3.854 3.960 -0.003 0.000 0.246 68 G HA3 -0.105 3.854 3.960 -0.003 0.000 0.246 68 G C 0.589 175.536 174.900 0.080 0.000 0.984 68 G CA 0.303 45.447 45.100 0.073 0.000 0.633 68 G HN 1.532 nan 8.290 nan 0.000 0.525 69 G N -1.028 107.833 108.800 0.101 0.000 3.322 69 G HA2 0.509 4.468 3.960 -0.003 0.000 0.686 69 G HA3 0.509 4.468 3.960 -0.003 0.000 0.686 69 G C -0.443 174.505 174.900 0.080 0.000 1.015 69 G CA 0.229 45.324 45.100 -0.008 0.000 0.826 69 G HN 2.258 nan 8.290 nan 0.000 0.538 70 Y N -1.202 118.972 120.300 -0.211 0.000 2.656 70 Y HA 0.776 5.326 4.550 0.000 0.000 0.334 70 Y C -0.740 175.016 175.900 -0.240 0.000 1.179 70 Y CA -1.699 56.305 58.100 -0.160 0.000 1.050 70 Y CB 1.216 39.610 38.460 -0.111 0.000 1.308 70 Y HN 0.765 nan 8.280 nan 0.000 0.456 71 V N 2.677 122.536 119.914 -0.092 0.000 2.540 71 V HA 0.547 4.665 4.120 -0.003 0.000 0.302 71 V C -0.664 175.324 176.094 -0.177 0.000 1.035 71 V CA -0.927 61.187 62.300 -0.310 0.000 0.873 71 V CB 1.536 33.252 31.823 -0.178 0.000 0.992 71 V HN 0.723 nan 8.190 nan 0.000 0.428 72 V N 3.494 123.212 119.914 -0.325 0.000 2.394 72 V HA 0.374 4.492 4.120 -0.003 0.000 0.282 72 V C -0.088 175.895 176.094 -0.183 0.000 1.031 72 V CA -0.277 61.928 62.300 -0.158 0.000 0.881 72 V CB 1.430 33.154 31.823 -0.164 0.000 0.982 72 V HN 1.012 nan 8.190 nan 0.000 0.451 73 C N 5.284 124.602 119.300 0.030 0.000 2.379 73 C HA 0.772 5.230 4.460 -0.003 0.000 0.323 73 C C 0.239 175.367 174.990 0.230 0.000 1.262 73 C CA -0.531 58.565 59.018 0.130 0.000 1.581 73 C CB 0.893 28.814 27.740 0.302 0.000 2.221 73 C HN 0.957 nan 8.230 nan 0.000 0.497 74 N N 0.134 118.979 118.700 0.241 0.000 3.106 74 N HA 0.568 5.307 4.740 -0.003 0.000 0.253 74 N C -1.547 174.312 175.510 0.583 0.000 1.506 74 N CA -0.205 53.112 53.050 0.445 0.000 0.876 74 N CB 2.231 40.899 38.487 0.302 0.000 1.452 74 N HN 0.594 nan 8.380 nan 0.000 0.542 75 T N 0.805 115.739 114.554 0.634 0.000 2.893 75 T HA 0.432 4.780 4.350 -0.003 0.000 0.293 75 T C -0.890 174.020 174.700 0.350 0.000 1.027 75 T CA -0.564 61.841 62.100 0.508 0.000 0.988 75 T CB 1.602 70.745 68.868 0.458 0.000 1.043 75 T HN 0.322 nan 8.240 nan 0.000 0.461 76 K N 2.338 122.758 120.400 0.034 0.000 2.274 76 K HA 0.463 4.781 4.320 -0.003 0.000 0.262 76 K C -0.943 175.554 176.600 -0.173 0.000 0.961 76 K CA -0.572 55.497 56.287 -0.363 0.000 0.833 76 K CB 1.039 32.965 32.500 -0.956 0.000 1.102 76 K HN 0.564 nan 8.250 nan 0.000 0.436 77 Q N 2.619 122.333 119.800 -0.144 0.000 2.310 77 Q HA 0.232 4.571 4.340 -0.003 0.000 0.270 77 Q C -0.949 174.986 176.000 -0.108 0.000 1.025 77 Q CA -0.630 55.125 55.803 -0.080 0.000 0.772 77 Q CB 1.500 30.231 28.738 -0.013 0.000 1.253 77 Q HN 0.750 nan 8.270 nan 0.000 0.450 78 N N 1.571 120.207 118.700 -0.106 0.000 2.727 78 N HA -0.290 4.448 4.740 -0.003 0.000 0.249 78 N C 0.559 175.988 175.510 -0.135 0.000 1.048 78 N CA 0.418 53.406 53.050 -0.103 0.000 0.714 78 N CB -0.949 37.499 38.487 -0.066 0.000 0.959 78 N HN 1.108 nan 8.380 nan 0.000 0.544 79 G N -1.735 106.942 108.800 -0.206 0.000 2.184 79 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.264 79 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.264 79 G C -0.279 174.434 174.900 -0.312 0.000 0.975 79 G CA 0.478 45.422 45.100 -0.259 0.000 0.642 79 G HN 0.415 nan 8.290 nan 0.000 0.536 80 Q N -0.553 119.089 119.800 -0.263 0.000 2.307 80 Q HA 0.495 4.833 4.340 -0.003 0.000 0.262 80 Q C -0.199 175.681 176.000 -0.201 0.000 0.961 80 Q CA -0.756 54.936 55.803 -0.186 0.000 0.882 80 Q CB 0.905 29.606 28.738 -0.062 0.000 1.264 80 Q HN 0.463 nan 8.270 nan 0.000 0.446 81 W N 1.302 122.601 121.300 -0.001 0.000 2.216 81 W HA 0.407 5.065 4.660 -0.004 0.000 0.326 81 W C 1.210 177.753 176.519 0.039 0.000 1.319 81 W CA -0.221 57.129 57.345 0.008 0.000 1.213 81 W CB 0.788 30.241 29.460 -0.012 0.000 1.171 81 W HN 0.721 nan 8.180 nan 0.000 0.557 82 G N 2.954 111.978 108.800 0.374 0.000 2.510 82 G HA2 0.458 4.416 3.960 -0.003 0.000 0.280 82 G HA3 0.458 4.416 3.960 -0.003 0.000 0.280 82 G C -2.456 172.583 174.900 0.231 0.000 1.386 82 G CA -1.186 44.065 45.100 0.251 0.000 1.047 82 G HN 0.249 nan 8.290 nan 0.000 0.527 83 P HA 0.183 nan 4.420 nan 0.000 0.276 83 P C -0.468 176.929 177.300 0.161 0.000 1.243 83 P CA 0.062 63.245 63.100 0.138 0.000 0.768 83 P CB 1.103 32.864 31.700 0.101 0.000 0.856 84 E N 2.244 122.516 120.200 0.120 0.000 2.360 84 E HA 0.089 4.437 4.350 -0.003 0.000 0.269 84 E C -0.147 176.531 176.600 0.129 0.000 1.022 84 E CA -0.057 56.414 56.400 0.119 0.000 0.887 84 E CB 0.626 30.355 29.700 0.049 0.000 0.990 84 E HN 0.425 nan 8.360 nan 0.000 0.426 85 E N 3.091 123.401 120.200 0.184 0.000 2.092 85 E HA 0.230 4.578 4.350 -0.003 0.000 0.271 85 E C -0.674 175.999 176.600 0.123 0.000 0.919 85 E CA -0.351 56.145 56.400 0.160 0.000 0.760 85 E CB 1.195 31.043 29.700 0.247 0.000 1.106 85 E HN 0.140 nan 8.360 nan 0.000 0.408 86 R N 2.635 123.180 120.500 0.075 0.000 2.295 86 R HA 0.283 4.621 4.340 -0.003 0.000 0.324 86 R C -0.253 176.072 176.300 0.043 0.000 0.968 86 R CA -0.874 55.274 56.100 0.080 0.000 0.837 86 R CB 1.334 31.665 30.300 0.051 0.000 1.133 86 R HN 0.049 nan 8.270 nan 0.000 0.450 87 K N 3.886 124.310 120.400 0.040 0.000 2.253 87 K HA 0.225 4.543 4.320 -0.003 0.000 0.277 87 K C -0.131 176.513 176.600 0.074 0.000 1.053 87 K CA -0.434 55.843 56.287 -0.016 0.000 0.892 87 K CB 1.123 33.502 32.500 -0.201 0.000 1.102 87 K HN 0.472 nan 8.250 nan 0.000 0.469 88 M N 3.933 123.556 119.600 0.039 0.000 3.586 88 M HA 0.195 4.673 4.480 -0.003 0.000 0.225 88 M C -0.142 176.201 176.300 0.073 0.000 1.428 88 M CA 0.221 55.552 55.300 0.053 0.000 1.613 88 M CB -0.895 31.693 32.600 -0.021 0.000 1.063 88 M HN 0.455 nan 8.290 nan 0.000 0.593 89 Q N 1.625 121.501 119.800 0.126 0.000 2.426 89 Q HA 0.511 4.849 4.340 -0.003 0.000 0.278 89 Q C -1.885 174.182 176.000 0.112 0.000 1.007 89 Q CA -0.615 55.265 55.803 0.130 0.000 0.850 89 Q CB 2.612 31.463 28.738 0.188 0.000 1.427 89 Q HN 0.360 nan 8.270 nan 0.000 0.391 90 M N 5.429 125.027 119.600 -0.002 0.000 2.023 90 M HA 0.420 4.898 4.480 -0.003 0.000 0.325 90 M C -2.266 173.920 176.300 -0.190 0.000 0.963 90 M CA -2.211 53.002 55.300 -0.145 0.000 0.928 90 M CB 1.230 33.737 32.600 -0.156 0.000 1.429 90 M HN 0.470 nan 8.290 nan 0.000 0.404 91 P HA 0.111 nan 4.420 nan 0.000 0.245 91 P C -0.512 176.422 177.300 -0.611 0.000 1.206 91 P CA 0.470 63.213 63.100 -0.595 0.000 0.781 91 P CB 0.024 31.071 31.700 -1.087 0.000 0.994 92 F N 0.694 120.548 119.950 -0.159 0.000 2.379 92 F HA 0.379 4.906 4.527 0.001 0.000 0.332 92 F C 1.089 176.995 175.800 0.176 0.000 1.096 92 F CA -0.444 57.580 58.000 0.040 0.000 1.105 92 F CB 0.901 39.987 39.000 0.143 0.000 1.189 92 F HN -0.269 nan 8.300 nan 0.000 0.515 93 Q N 2.106 122.098 119.800 0.321 0.000 2.312 93 Q HA 0.327 4.665 4.340 -0.003 0.000 0.263 93 Q C -0.790 175.285 176.000 0.125 0.000 0.995 93 Q CA -1.153 54.773 55.803 0.205 0.000 0.853 93 Q CB 2.297 31.093 28.738 0.097 0.000 1.300 93 Q HN 0.504 nan 8.270 nan 0.000 0.448 94 K N 0.488 120.866 120.400 -0.037 0.000 2.484 94 K HA 0.076 4.394 4.320 -0.003 0.000 0.280 94 K C 0.888 177.390 176.600 -0.163 0.000 1.013 94 K CA 0.998 57.141 56.287 -0.240 0.000 1.029 94 K CB 0.174 32.441 32.500 -0.390 0.000 0.902 94 K HN 0.978 nan 8.250 nan 0.000 0.481 95 G N 2.177 110.886 108.800 -0.152 0.000 2.184 95 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.264 95 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.264 95 G C -0.025 174.843 174.900 -0.052 0.000 0.975 95 G CA 0.064 45.096 45.100 -0.112 0.000 0.642 95 G HN 0.398 nan 8.290 nan 0.000 0.536 96 M N 0.825 120.426 119.600 0.002 0.000 2.528 96 M HA 0.438 4.916 4.480 -0.003 0.000 0.321 96 M C -2.325 174.014 176.300 0.064 0.000 1.153 96 M CA -2.707 52.610 55.300 0.028 0.000 0.951 96 M CB 1.424 34.054 32.600 0.050 0.000 1.705 96 M HN -0.084 nan 8.290 nan 0.000 0.451 97 P HA 0.312 nan 4.420 nan 0.000 0.270 97 P C -1.202 176.125 177.300 0.045 0.000 1.223 97 P CA 0.085 63.130 63.100 -0.092 0.000 0.785 97 P CB 0.241 31.863 31.700 -0.129 0.000 0.923 98 F N -2.225 117.722 119.950 -0.006 0.000 2.645 98 F HA 0.675 5.197 4.527 -0.009 0.000 0.310 98 F C -0.999 174.791 175.800 -0.016 0.000 1.102 98 F CA -1.539 56.489 58.000 0.047 0.000 0.952 98 F CB 1.631 40.798 39.000 0.277 0.000 1.326 98 F HN 0.274 nan 8.300 nan 0.000 0.456 99 E N 2.093 122.446 120.200 0.255 0.000 2.199 99 E HA 0.588 4.936 4.350 -0.003 0.000 0.265 99 E C -2.231 174.530 176.600 0.268 0.000 0.882 99 E CA -1.028 55.470 56.400 0.163 0.000 0.759 99 E CB 2.061 31.790 29.700 0.048 0.000 1.148 99 E HN 0.792 nan 8.360 nan 0.000 0.412 100 L N 5.935 127.325 121.223 0.279 0.000 2.372 100 L HA 0.502 4.840 4.340 -0.003 0.000 0.274 100 L C -1.783 175.025 176.870 -0.103 0.000 0.988 100 L CA -0.647 54.234 54.840 0.069 0.000 0.833 100 L CB 1.376 43.534 42.059 0.165 0.000 1.236 100 L HN 0.687 nan 8.230 nan 0.000 0.410 101 C N 5.744 124.894 119.300 -0.249 0.000 2.364 101 C HA 0.673 5.131 4.460 -0.003 0.000 0.324 101 C C -0.889 173.956 174.990 -0.241 0.000 1.234 101 C CA -0.679 58.266 59.018 -0.122 0.000 1.417 101 C CB -0.113 27.628 27.740 0.000 0.000 2.101 101 C HN 0.698 nan 8.230 nan 0.000 0.466 102 F N 6.989 127.014 119.950 0.125 0.000 2.385 102 F HA 0.564 5.087 4.527 -0.006 0.000 0.360 102 F C 0.061 175.966 175.800 0.176 0.000 1.122 102 F CA -0.759 57.338 58.000 0.161 0.000 1.090 102 F CB 0.998 40.089 39.000 0.151 0.000 1.150 102 F HN 0.196 nan 8.300 nan 0.000 0.472 103 L N 4.907 126.324 121.223 0.323 0.000 2.287 103 L HA 0.429 4.767 4.340 -0.003 0.000 0.287 103 L C -0.229 176.731 176.870 0.151 0.000 1.022 103 L CA -0.834 54.130 54.840 0.207 0.000 0.814 103 L CB 1.188 43.334 42.059 0.145 0.000 1.217 103 L HN 0.238 nan 8.230 nan 0.000 0.420 104 V N 4.537 124.460 119.914 0.015 0.000 2.389 104 V HA 0.279 4.398 4.120 -0.003 0.000 0.264 104 V C 0.460 176.410 176.094 -0.241 0.000 1.049 104 V CA -0.486 61.649 62.300 -0.276 0.000 0.932 104 V CB 0.706 32.249 31.823 -0.466 0.000 1.011 104 V HN 0.775 nan 8.190 nan 0.000 0.475 105 Q N 3.184 122.867 119.800 -0.194 0.000 2.306 105 Q HA 0.477 4.816 4.340 -0.003 0.000 0.269 105 Q C 1.049 177.048 176.000 -0.001 0.000 1.053 105 Q CA -0.925 54.828 55.803 -0.083 0.000 0.879 105 Q CB 2.054 30.772 28.738 -0.035 0.000 1.344 105 Q HN 0.543 nan 8.270 nan 0.000 0.464 106 R N 0.493 121.027 120.500 0.057 0.000 2.091 106 R HA -0.169 4.169 4.340 -0.003 0.000 0.238 106 R C 1.705 178.162 176.300 0.262 0.000 1.136 106 R CA 2.347 58.545 56.100 0.163 0.000 0.959 106 R CB -0.018 30.342 30.300 0.100 0.000 0.856 106 R HN 0.705 nan 8.270 nan 0.000 0.437 107 S N -1.127 114.662 115.700 0.148 0.000 2.540 107 S HA 0.062 4.530 4.470 -0.003 0.000 0.222 107 S C -0.011 174.509 174.600 -0.133 0.000 1.008 107 S CA -0.423 57.850 58.200 0.123 0.000 0.939 107 S CB 0.329 63.552 63.200 0.037 0.000 0.865 107 S HN 0.522 nan 8.310 nan 0.000 0.499 108 E N -0.360 119.629 120.200 -0.351 0.000 2.430 108 E HA 0.502 4.850 4.350 -0.003 0.000 0.279 108 E C -1.696 174.554 176.600 -0.582 0.000 1.003 108 E CA -1.090 54.941 56.400 -0.615 0.000 0.801 108 E CB 0.374 29.945 29.700 -0.215 0.000 1.313 108 E HN 0.122 nan 8.360 nan 0.000 0.459 109 F N 1.026 120.739 119.950 -0.395 0.000 2.384 109 F HA 0.384 4.910 4.527 -0.001 0.000 0.338 109 F C 0.757 176.571 175.800 0.023 0.000 1.103 109 F CA -0.379 57.565 58.000 -0.092 0.000 1.157 109 F CB 1.387 40.345 39.000 -0.071 0.000 1.167 109 F HN 0.246 nan 8.300 nan 0.000 0.529 110 K N 2.425 123.002 120.400 0.296 0.000 2.206 110 K HA 0.626 4.944 4.320 -0.003 0.000 0.264 110 K C -1.607 175.149 176.600 0.261 0.000 0.967 110 K CA -0.559 55.914 56.287 0.311 0.000 0.844 110 K CB 1.443 34.108 32.500 0.275 0.000 1.099 110 K HN 0.465 nan 8.250 nan 0.000 0.441 111 V N 5.652 125.655 119.914 0.148 0.000 2.384 111 V HA 0.377 4.495 4.120 -0.003 0.000 0.287 111 V C -0.239 175.801 176.094 -0.091 0.000 1.020 111 V CA -0.870 61.402 62.300 -0.048 0.000 0.850 111 V CB 1.442 33.226 31.823 -0.066 0.000 0.987 111 V HN 0.768 nan 8.190 nan 0.000 0.436 112 M N 5.138 124.678 119.600 -0.100 0.000 2.336 112 M HA 0.607 5.085 4.480 -0.003 0.000 0.342 112 M C -0.723 175.499 176.300 -0.129 0.000 1.128 112 M CA -0.769 54.503 55.300 -0.047 0.000 1.016 112 M CB 1.535 34.145 32.600 0.017 0.000 1.665 112 M HN 0.305 nan 8.290 nan 0.000 0.445 113 V N 3.967 123.803 119.914 -0.129 0.000 2.483 113 V HA 0.336 4.454 4.120 -0.003 0.000 0.297 113 V C 0.048 176.054 176.094 -0.146 0.000 1.027 113 V CA -0.758 61.398 62.300 -0.239 0.000 0.855 113 V CB 1.562 33.025 31.823 -0.600 0.000 0.995 113 V HN 0.954 nan 8.190 nan 0.000 0.424 114 N N 3.984 122.643 118.700 -0.068 0.000 2.727 114 N HA -0.223 4.516 4.740 -0.003 0.000 0.249 114 N C 0.563 176.066 175.510 -0.012 0.000 1.048 114 N CA 1.159 54.194 53.050 -0.025 0.000 0.714 114 N CB -0.872 37.588 38.487 -0.044 0.000 0.959 114 N HN 1.007 nan 8.380 nan 0.000 0.544 115 K N -3.260 117.141 120.400 0.002 0.000 3.500 115 K HA -0.235 4.083 4.320 -0.003 0.000 0.313 115 K C -0.302 176.323 176.600 0.041 0.000 1.338 115 K CA 1.584 57.885 56.287 0.024 0.000 0.963 115 K CB -1.165 31.349 32.500 0.024 0.000 1.267 115 K HN 0.565 nan 8.250 nan 0.000 0.448 116 K N 0.433 120.855 120.400 0.037 0.000 2.221 116 K HA 0.385 4.703 4.320 -0.003 0.000 0.258 116 K C -0.305 176.373 176.600 0.130 0.000 0.944 116 K CA -1.089 55.248 56.287 0.083 0.000 0.823 116 K CB 1.022 33.559 32.500 0.060 0.000 1.113 116 K HN 0.002 nan 8.250 nan 0.000 0.431 117 F N 2.904 122.883 119.950 0.048 0.000 2.607 117 F HA -0.072 4.454 4.527 -0.001 0.000 0.374 117 F C 0.376 176.255 175.800 0.131 0.000 1.104 117 F CA 0.253 58.293 58.000 0.067 0.000 1.296 117 F CB 0.272 39.295 39.000 0.037 0.000 1.085 117 F HN 0.609 nan 8.300 nan 0.000 0.584 118 F N 6.233 125.676 119.950 -0.844 0.000 2.532 118 F HA 0.384 4.912 4.527 0.001 0.000 0.276 118 F C -0.385 174.915 175.800 -0.834 0.000 0.911 118 F CA 0.957 58.591 58.000 -0.611 0.000 1.196 118 F CB 0.067 38.874 39.000 -0.321 0.000 1.087 118 F HN 0.270 nan 8.300 nan 0.000 0.775 119 V N 0.362 119.616 119.914 -1.100 0.000 3.147 119 V HA 0.624 4.742 4.120 -0.003 0.000 0.306 119 V C -1.660 174.282 176.094 -0.254 0.000 1.209 119 V CA -0.940 60.933 62.300 -0.711 0.000 1.023 119 V CB 1.266 32.900 31.823 -0.315 0.000 1.059 119 V HN 0.400 nan 8.190 nan 0.000 0.435 120 Q N 1.314 121.199 119.800 0.142 0.000 2.257 120 Q HA 0.760 5.098 4.340 -0.003 0.000 0.262 120 Q C -1.375 174.741 176.000 0.192 0.000 0.997 120 Q CA -0.687 55.269 55.803 0.255 0.000 0.873 120 Q CB 1.991 30.895 28.738 0.276 0.000 1.312 120 Q HN 1.003 nan 8.270 nan 0.000 0.450 121 Y N 1.073 121.349 120.300 -0.040 0.000 2.315 121 Y HA 0.284 4.833 4.550 -0.001 0.000 0.324 121 Y C -1.292 174.498 175.900 -0.184 0.000 1.062 121 Y CA -0.775 57.231 58.100 -0.157 0.000 1.159 121 Y CB 1.776 39.921 38.460 -0.525 0.000 1.145 121 Y HN 0.629 nan 8.280 nan 0.000 0.442 122 Q N 4.577 124.081 119.800 -0.494 0.000 2.337 122 Q HA 0.095 4.433 4.340 -0.003 0.000 0.270 122 Q C -0.326 175.448 176.000 -0.376 0.000 1.002 122 Q CA 0.186 55.756 55.803 -0.389 0.000 0.888 122 Q CB 0.362 28.935 28.738 -0.275 0.000 1.222 122 Q HN 0.633 nan 8.270 nan 0.000 0.400 123 H N 2.940 121.986 119.070 -0.041 0.000 2.975 123 H HA 0.044 4.598 4.556 -0.003 0.000 0.303 123 H C 0.888 176.240 175.328 0.041 0.000 1.023 123 H CA 0.501 56.594 56.048 0.076 0.000 1.473 123 H CB 0.579 30.399 29.762 0.096 0.000 1.498 123 H HN 0.452 nan 8.280 nan 0.000 0.549 124 R N 1.945 122.580 120.500 0.225 0.000 2.237 124 R HA 0.115 4.453 4.340 -0.003 0.000 0.195 124 R C 0.464 176.855 176.300 0.153 0.000 0.956 124 R CA 0.337 56.526 56.100 0.149 0.000 1.029 124 R CB 0.706 31.103 30.300 0.162 0.000 0.972 124 R HN 0.399 nan 8.270 nan 0.000 0.493 125 V N -2.046 117.985 119.914 0.196 0.000 3.078 125 V HA 0.544 4.662 4.120 -0.003 0.000 0.311 125 V C -2.902 173.245 176.094 0.089 0.000 1.138 125 V CA -3.186 59.189 62.300 0.126 0.000 1.007 125 V CB 2.096 33.999 31.823 0.132 0.000 1.045 125 V HN -0.179 nan 8.190 nan 0.000 0.432 126 P HA 0.196 nan 4.420 nan 0.000 0.264 126 P C -0.179 177.030 177.300 -0.151 0.000 1.193 126 P CA 0.141 63.139 63.100 -0.171 0.000 0.763 126 P CB 0.001 31.604 31.700 -0.161 0.000 0.810 127 Y N 0.777 120.974 120.300 -0.172 0.000 2.509 127 Y HA -0.096 4.452 4.550 -0.003 0.000 0.293 127 Y C 2.011 177.933 175.900 0.037 0.000 1.133 127 Y CA 0.947 58.983 58.100 -0.106 0.000 1.283 127 Y CB -1.292 36.899 38.460 -0.448 0.000 1.001 127 Y HN 0.523 nan 8.280 nan 0.000 0.555 128 H N 1.164 120.070 119.070 -0.272 0.000 2.521 128 H HA -0.000 4.554 4.556 -0.003 0.000 0.286 128 H C 1.393 176.735 175.328 0.025 0.000 1.034 128 H CA 0.988 57.002 56.048 -0.057 0.000 1.278 128 H CB 0.121 29.764 29.762 -0.200 0.000 1.386 128 H HN 0.476 nan 8.280 nan 0.000 0.567 129 L N 0.874 122.045 121.223 -0.088 0.000 2.376 129 L HA -0.013 4.325 4.340 -0.003 0.000 0.219 129 L C 0.749 177.612 176.870 -0.013 0.000 1.133 129 L CA -0.037 54.751 54.840 -0.087 0.000 0.816 129 L CB 0.096 42.143 42.059 -0.021 0.000 0.933 129 L HN -0.027 nan 8.230 nan 0.000 0.449 130 V N 2.320 122.287 119.914 0.088 0.000 2.421 130 V HA -0.032 4.087 4.120 -0.003 0.000 0.271 130 V C 0.450 176.628 176.094 0.139 0.000 1.031 130 V CA 0.394 62.801 62.300 0.178 0.000 1.032 130 V CB 0.708 32.737 31.823 0.344 0.000 1.009 130 V HN 0.402 nan 8.190 nan 0.000 0.477 131 D N 1.804 122.267 120.400 0.104 0.000 2.503 131 D HA 0.123 4.761 4.640 -0.003 0.000 0.218 131 D C 0.228 176.595 176.300 0.111 0.000 1.183 131 D CA -0.115 53.936 54.000 0.086 0.000 0.827 131 D CB 0.717 41.534 40.800 0.029 0.000 1.034 131 D HN 0.445 nan 8.370 nan 0.000 0.510 132 T N 0.814 115.448 114.554 0.133 0.000 2.971 132 T HA 0.456 4.805 4.350 -0.003 0.000 0.304 132 T C -0.962 173.786 174.700 0.079 0.000 1.038 132 T CA -0.617 61.535 62.100 0.087 0.000 1.007 132 T CB 2.118 71.010 68.868 0.039 0.000 1.055 132 T HN 0.149 nan 8.240 nan 0.000 0.451 133 I N 2.518 123.113 120.570 0.042 0.000 2.441 133 I HA 0.789 4.957 4.170 -0.003 0.000 0.295 133 I C -0.821 175.212 176.117 -0.141 0.000 0.994 133 I CA -0.798 60.444 61.300 -0.096 0.000 1.144 133 I CB 0.919 38.913 38.000 -0.010 0.000 1.314 133 I HN 0.770 nan 8.210 nan 0.000 0.445 134 A N 7.341 130.057 122.820 -0.174 0.000 2.335 134 A HA 0.717 5.035 4.320 -0.003 0.000 0.304 134 A C -1.493 176.050 177.584 -0.068 0.000 1.118 134 A CA -0.448 51.518 52.037 -0.118 0.000 0.757 134 A CB 1.394 20.344 19.000 -0.084 0.000 1.188 134 A HN 0.447 nan 8.150 nan 0.000 0.460 135 V N 2.629 122.558 119.914 0.025 0.000 2.487 135 V HA 0.772 4.890 4.120 -0.003 0.000 0.298 135 V C 0.109 176.241 176.094 0.064 0.000 1.028 135 V CA -0.127 62.205 62.300 0.053 0.000 0.860 135 V CB 1.498 33.375 31.823 0.090 0.000 0.991 135 V HN 1.186 nan 8.190 nan 0.000 0.427 136 S N 2.628 118.367 115.700 0.066 0.000 2.618 136 S HA 1.025 5.493 4.470 -0.003 0.000 0.277 136 S C -0.123 174.531 174.600 0.089 0.000 1.138 136 S CA -0.005 58.234 58.200 0.064 0.000 0.844 136 S CB 2.181 65.417 63.200 0.059 0.000 1.127 136 S HN 2.134 nan 8.310 nan 0.000 0.474 137 G N -0.341 108.501 108.800 0.070 0.000 2.378 137 G HA2 -0.092 3.867 3.960 -0.003 0.000 0.198 137 G HA3 -0.092 3.867 3.960 -0.003 0.000 0.198 137 G C -0.468 174.475 174.900 0.073 0.000 1.223 137 G CA -0.415 44.743 45.100 0.096 0.000 1.088 137 G HN 1.624 nan 8.290 nan 0.000 0.530 138 C N 1.862 121.234 119.300 0.120 0.000 2.700 138 C HA 0.648 5.106 4.460 -0.003 0.000 0.529 138 C C 0.701 175.683 174.990 -0.013 0.000 1.093 138 C CA 0.425 59.477 59.018 0.056 0.000 1.320 138 C CB -2.825 24.951 27.740 0.060 0.000 1.478 138 C HN 0.931 nan 8.230 nan 0.000 0.598 139 L N -0.385 120.782 121.223 -0.093 0.000 2.720 139 L HA 0.786 5.124 4.340 -0.003 0.000 0.261 139 L C -1.379 175.414 176.870 -0.129 0.000 1.046 139 L CA -0.853 53.880 54.840 -0.179 0.000 0.886 139 L CB 1.847 43.621 42.059 -0.475 0.000 1.493 139 L HN 0.336 nan 8.230 nan 0.000 0.407 140 K N 1.077 121.393 120.400 -0.141 0.000 2.482 140 K HA 0.803 5.121 4.320 -0.003 0.000 0.257 140 K C -1.808 174.664 176.600 -0.214 0.000 0.969 140 K CA -0.956 55.244 56.287 -0.145 0.000 0.842 140 K CB 2.692 35.118 32.500 -0.123 0.000 1.359 140 K HN 0.673 nan 8.250 nan 0.000 0.441 141 L N 1.571 122.668 121.223 -0.209 0.000 2.362 141 L HA 0.287 4.625 4.340 -0.003 0.000 0.275 141 L C 0.583 177.298 176.870 -0.258 0.000 0.998 141 L CA -0.718 53.954 54.840 -0.279 0.000 0.820 141 L CB 2.221 44.143 42.059 -0.228 0.000 1.270 141 L HN 0.861 nan 8.230 nan 0.000 0.415 142 S N 2.212 117.701 115.700 -0.353 0.000 2.395 142 S HA 0.148 4.616 4.470 -0.003 0.000 0.225 142 S C -0.146 174.394 174.600 -0.100 0.000 1.027 142 S CA 0.863 58.918 58.200 -0.241 0.000 0.965 142 S CB 0.049 63.075 63.200 -0.290 0.000 0.812 142 S HN 0.546 nan 8.310 nan 0.000 0.482 143 F N -1.217 118.659 119.950 -0.124 0.000 2.741 143 F HA 0.662 5.190 4.527 0.002 0.000 0.311 143 F C -1.866 173.877 175.800 -0.094 0.000 1.149 143 F CA -1.898 56.046 58.000 -0.093 0.000 0.930 143 F CB 0.671 39.633 39.000 -0.065 0.000 1.312 143 F HN -0.226 nan 8.300 nan 0.000 0.450 144 I N 1.996 122.734 120.570 0.280 0.000 2.436 144 I HA 0.546 4.714 4.170 -0.003 0.000 0.289 144 I C -0.525 175.632 176.117 0.067 0.000 1.010 144 I CA -0.698 60.690 61.300 0.148 0.000 1.098 144 I CB 2.390 40.432 38.000 0.071 0.000 1.266 144 I HN 0.859 nan 8.210 nan 0.000 0.434 145 T N 1.854 116.399 114.554 -0.015 0.000 2.940 145 T HA 0.715 5.063 4.350 -0.003 0.000 0.288 145 T C -0.737 173.742 174.700 -0.368 0.000 1.033 145 T CA -0.656 61.367 62.100 -0.129 0.000 1.033 145 T CB 1.631 70.452 68.868 -0.080 0.000 1.079 145 T HN 0.196 nan 8.240 nan 0.000 0.496 146 F N 0.634 120.643 119.950 0.098 0.000 2.539 146 F HA 0.524 5.050 4.527 -0.003 0.000 0.328 146 F C 0.276 176.133 175.800 0.095 0.000 1.148 146 F CA -0.742 57.334 58.000 0.126 0.000 0.940 146 F CB 2.144 41.212 39.000 0.113 0.000 1.194 146 F HN 0.539 nan 8.300 nan 0.000 0.438 147 Q N 1.187 121.127 119.800 0.234 0.000 2.421 147 Q HA 0.754 5.093 4.340 -0.003 0.000 0.280 147 Q C -0.839 175.268 176.000 0.178 0.000 1.085 147 Q CA -1.209 54.700 55.803 0.177 0.000 0.807 147 Q CB 3.311 32.113 28.738 0.107 0.000 1.405 147 Q HN 0.687 nan 8.270 nan 0.000 0.419 148 T N -2.804 111.863 114.554 0.187 0.000 2.906 148 T HA 0.269 4.617 4.350 -0.003 0.000 0.295 148 T C 0.385 175.219 174.700 0.223 0.000 1.075 148 T CA -0.790 61.413 62.100 0.173 0.000 1.005 148 T CB 1.683 70.639 68.868 0.147 0.000 1.136 148 T HN 0.553 nan 8.240 nan 0.000 0.498 149 Q N 0.706 120.614 119.800 0.179 0.000 2.297 149 Q HA 0.041 4.379 4.340 -0.003 0.000 0.204 149 Q C 1.625 177.763 176.000 0.230 0.000 0.962 149 Q CA 0.827 56.757 55.803 0.211 0.000 0.879 149 Q CB -0.788 28.026 28.738 0.128 0.000 0.947 149 Q HN 0.976 nan 8.270 nan 0.000 0.462 150 N N 0.000 118.774 118.700 0.124 0.000 1.763 150 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 150 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 150 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 150 N HN 0.000 nan 8.380 nan 0.000 0.667