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 2qoz_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 K N 2.527 122.956 120.400 0.048 0.000 2.550 2 K HA 0.158 4.478 4.320 0.000 0.000 0.280 2 K C -0.509 176.138 176.600 0.079 0.000 0.987 2 K CA 0.315 56.635 56.287 0.055 0.000 1.048 2 K CB -0.305 32.212 32.500 0.028 0.000 0.879 2 K HN 0.663 nan 8.250 nan 0.000 0.491 3 T N 0.740 115.368 114.554 0.123 0.000 2.897 3 T HA 0.346 4.696 4.350 0.000 0.000 0.278 3 T C 0.476 175.187 174.700 0.019 0.000 0.981 3 T CA -0.948 61.267 62.100 0.192 0.000 0.973 3 T CB 0.548 69.668 68.868 0.420 0.000 1.092 3 T HN 0.478 nan 8.240 nan 0.000 0.543 4 F N 0.791 120.592 119.950 -0.248 0.000 2.696 4 F HA 0.271 4.799 4.527 0.000 0.000 0.319 4 F C 1.109 176.304 175.800 -1.008 0.000 1.218 4 F CA 1.440 59.093 58.000 -0.578 0.000 1.369 4 F CB 0.357 39.071 39.000 -0.476 0.000 1.111 4 F HN 0.788 nan 8.300 nan 0.000 0.615 5 T N 3.078 116.619 114.554 -1.689 0.000 3.883 5 T HA 0.375 4.725 4.350 0.000 0.000 0.175 5 T C -0.866 173.194 174.700 -1.066 0.000 0.534 5 T CA -0.208 61.253 62.100 -1.065 0.000 1.036 5 T CB -1.250 67.335 68.868 -0.471 0.000 1.273 5 T HN 1.147 nan 8.240 nan 0.000 0.534 6 A N 4.802 126.918 122.820 -1.175 0.000 2.608 6 A HA 0.331 4.651 4.320 0.000 0.000 0.246 6 A C 0.541 177.944 177.584 -0.301 0.000 0.998 6 A CA 0.589 52.315 52.037 -0.517 0.000 0.796 6 A CB 0.147 19.148 19.000 0.002 0.000 0.895 6 A HN 0.602 nan 8.150 nan 0.000 0.508 7 K N 3.953 124.235 120.400 -0.197 0.000 2.205 7 K HA 0.274 4.594 4.320 0.000 0.000 0.279 7 K C -2.276 174.302 176.600 -0.036 0.000 1.027 7 K CA -2.365 53.863 56.287 -0.099 0.000 0.932 7 K CB 0.354 32.809 32.500 -0.075 0.000 1.032 7 K HN 0.281 nan 8.250 nan 0.000 0.466 8 P HA -0.165 nan 4.420 nan 0.000 0.224 8 P C 0.234 177.548 177.300 0.023 0.000 1.142 8 P CA 1.265 64.372 63.100 0.012 0.000 0.778 8 P CB 0.411 32.126 31.700 0.025 0.000 0.764 9 E N -1.556 118.653 120.200 0.015 0.000 2.079 9 E HA -0.030 4.320 4.350 0.000 0.000 0.191 9 E C 0.972 177.590 176.600 0.029 0.000 0.961 9 E CA 1.026 57.439 56.400 0.021 0.000 0.823 9 E CB -1.160 28.548 29.700 0.013 0.000 0.789 9 E HN 0.190 nan 8.360 nan 0.000 0.459 10 T N 0.150 114.720 114.554 0.028 0.000 3.945 10 T HA 0.433 4.783 4.350 0.000 0.000 0.306 10 T C -0.169 174.570 174.700 0.064 0.000 1.475 10 T CA -0.524 61.604 62.100 0.045 0.000 1.177 10 T CB -0.632 68.267 68.868 0.052 0.000 1.272 10 T HN -0.198 nan 8.240 nan 0.000 0.930 11 V N 3.681 123.634 119.914 0.064 0.000 2.735 11 V HA 0.429 4.549 4.120 0.000 0.000 0.310 11 V C 1.064 177.210 176.094 0.085 0.000 1.061 11 V CA -1.137 61.211 62.300 0.081 0.000 0.913 11 V CB 2.231 34.101 31.823 0.080 0.000 1.005 11 V HN 0.564 nan 8.190 nan 0.000 0.428 12 K N 3.112 123.571 120.400 0.098 0.000 2.029 12 K HA 0.168 4.488 4.320 0.000 0.000 0.205 12 K C 0.990 177.662 176.600 0.120 0.000 1.042 12 K CA 0.386 56.730 56.287 0.095 0.000 0.949 12 K CB 0.020 32.578 32.500 0.097 0.000 0.740 12 K HN 0.559 nan 8.250 nan 0.000 0.442 13 R N 0.351 120.947 120.500 0.159 0.000 1.186 13 R HA -0.158 4.182 4.340 0.000 0.000 0.013 13 R C -0.753 175.685 176.300 0.231 0.000 0.961 13 R CA 1.856 58.093 56.100 0.228 0.000 1.987 13 R CB -2.339 28.138 30.300 0.296 0.000 0.120 13 R HN 0.589 nan 8.270 nan 0.000 0.732 14 D N -1.678 118.822 120.400 0.167 0.000 10.781 14 D HA -0.182 4.458 4.640 0.000 0.000 0.338 14 D C -0.542 175.800 176.300 0.070 0.000 3.118 14 D CA 1.633 55.694 54.000 0.102 0.000 2.702 14 D CB -0.570 40.286 40.800 0.093 0.000 1.194 14 D HN 0.249 nan 8.370 nan 0.000 0.935 15 W N 0.949 122.081 121.300 -0.280 0.000 2.509 15 W HA 0.681 5.341 4.660 0.000 0.000 0.351 15 W C 0.063 176.245 176.519 -0.562 0.000 1.107 15 W CA -0.119 57.104 57.345 -0.203 0.000 1.264 15 W CB 0.917 30.294 29.460 -0.138 0.000 1.312 15 W HN 0.309 nan 8.180 nan 0.000 0.608 16 Y N -0.285 120.170 120.300 0.258 0.000 2.609 16 Y HA 0.541 5.091 4.550 0.000 0.000 0.336 16 Y C -0.831 175.137 175.900 0.114 0.000 1.129 16 Y CA -1.430 56.757 58.100 0.145 0.000 1.040 16 Y CB 1.663 40.166 38.460 0.071 0.000 1.310 16 Y HN -0.070 nan 8.280 nan 0.000 0.460 17 V N 2.897 122.951 119.914 0.233 0.000 2.419 17 V HA 0.446 4.566 4.120 0.000 0.000 0.287 17 V C -0.874 175.280 176.094 0.100 0.000 1.017 17 V CA -0.668 61.693 62.300 0.102 0.000 0.844 17 V CB 1.402 33.220 31.823 -0.007 0.000 1.011 17 V HN 0.569 nan 8.190 nan 0.000 0.429 18 V N 3.438 123.404 119.914 0.086 0.000 2.850 18 V HA 0.676 4.796 4.120 0.000 0.000 0.315 18 V C -0.935 175.197 176.094 0.064 0.000 1.064 18 V CA -0.276 62.064 62.300 0.067 0.000 0.979 18 V CB 2.335 34.186 31.823 0.047 0.000 1.039 18 V HN 0.959 nan 8.190 nan 0.000 0.452 19 D N 3.932 124.366 120.400 0.057 0.000 2.425 19 D HA 0.570 5.210 4.640 0.000 0.000 0.240 19 D C -0.302 176.030 176.300 0.053 0.000 1.080 19 D CA -0.208 53.827 54.000 0.059 0.000 0.836 19 D CB 1.676 42.509 40.800 0.055 0.000 1.125 19 D HN 0.751 nan 8.370 nan 0.000 0.525 20 A N 3.651 126.506 122.820 0.059 0.000 2.910 20 A HA 0.495 4.815 4.320 0.000 0.000 0.316 20 A C 0.615 178.235 177.584 0.061 0.000 1.493 20 A CA -0.309 51.763 52.037 0.058 0.000 1.150 20 A CB -0.016 19.022 19.000 0.063 0.000 1.159 20 A HN 0.602 nan 8.150 nan 0.000 0.526 21 T N 0.804 115.389 114.554 0.053 0.000 3.422 21 T HA 0.210 4.560 4.350 0.000 0.000 0.192 21 T C 2.013 176.740 174.700 0.046 0.000 0.857 21 T CA 0.677 62.807 62.100 0.050 0.000 1.400 21 T CB -0.703 68.191 68.868 0.042 0.000 1.864 21 T HN 0.534 nan 8.240 nan 0.000 0.415 22 G N 2.615 111.437 108.800 0.036 0.000 2.535 22 G HA2 -0.072 3.888 3.960 0.000 0.000 0.218 22 G HA3 -0.072 3.888 3.960 0.000 0.000 0.218 22 G C 0.502 175.420 174.900 0.030 0.000 1.122 22 G CA 0.371 45.488 45.100 0.029 0.000 0.769 22 G HN 0.233 nan 8.290 nan 0.000 0.549 23 K N 1.188 121.611 120.400 0.037 0.000 2.485 23 K HA 0.047 4.367 4.320 0.000 0.000 0.277 23 K C 1.388 178.015 176.600 0.044 0.000 0.990 23 K CA 0.461 56.771 56.287 0.038 0.000 0.994 23 K CB 0.515 33.041 32.500 0.043 0.000 0.906 23 K HN 0.200 nan 8.250 nan 0.000 0.488 24 T N 0.293 114.869 114.554 0.037 0.000 3.252 24 T HA 0.065 4.415 4.350 0.000 0.000 0.250 24 T C 1.101 175.838 174.700 0.061 0.000 1.123 24 T CA -0.527 61.595 62.100 0.037 0.000 1.006 24 T CB -0.349 68.531 68.868 0.021 0.000 0.992 24 T HN 0.537 nan 8.240 nan 0.000 0.547 25 L N -0.286 120.983 121.223 0.077 0.000 5.699 25 L HA -0.298 4.042 4.340 0.000 0.000 0.276 25 L C 1.458 178.375 176.870 0.078 0.000 1.125 25 L CA 1.655 56.555 54.840 0.099 0.000 1.287 25 L CB -1.511 40.647 42.059 0.165 0.000 2.083 25 L HN 0.722 nan 8.230 nan 0.000 0.864 26 G N 0.245 109.096 108.800 0.085 0.000 3.284 26 G HA2 -0.479 3.481 3.960 0.000 0.000 0.351 26 G HA3 -0.479 3.481 3.960 0.000 0.000 0.351 26 G C 1.091 176.016 174.900 0.042 0.000 1.232 26 G CA 1.649 46.786 45.100 0.061 0.000 1.001 26 G HN 0.953 nan 8.290 nan 0.000 0.639 27 R N 0.320 120.841 120.500 0.035 0.000 2.134 27 R HA -0.164 4.176 4.340 0.000 0.000 0.248 27 R C 2.706 179.021 176.300 0.025 0.000 1.143 27 R CA 2.138 58.253 56.100 0.024 0.000 0.957 27 R CB -0.624 29.689 30.300 0.021 0.000 0.867 27 R HN 0.600 nan 8.270 nan 0.000 0.441 28 L N 0.629 121.872 121.223 0.032 0.000 1.970 28 L HA -0.176 4.164 4.340 0.000 0.000 0.212 28 L C 2.304 179.191 176.870 0.028 0.000 1.071 28 L CA 2.333 57.191 54.840 0.031 0.000 0.751 28 L CB -1.014 41.070 42.059 0.042 0.000 0.889 28 L HN 0.161 nan 8.230 nan 0.000 0.432 29 A N -0.476 122.367 122.820 0.038 0.000 1.881 29 A HA -0.365 3.955 4.320 0.000 0.000 0.219 29 A C 2.488 180.085 177.584 0.022 0.000 1.215 29 A CA 3.757 55.816 52.037 0.036 0.000 0.648 29 A CB -1.837 17.192 19.000 0.047 0.000 0.832 29 A HN 0.769 nan 8.150 nan 0.000 0.455 30 T N -1.909 112.657 114.554 0.018 0.000 2.597 30 T HA -0.298 4.052 4.350 0.000 0.000 0.267 30 T C 1.724 176.426 174.700 0.002 0.000 1.053 30 T CA 2.261 64.366 62.100 0.008 0.000 1.165 30 T CB -0.504 68.369 68.868 0.008 0.000 0.863 30 T HN 0.436 nan 8.240 nan 0.000 0.427 31 E N 0.938 121.141 120.200 0.006 0.000 2.058 31 E HA -0.010 4.340 4.350 0.000 0.000 0.194 31 E C 2.173 178.772 176.600 -0.002 0.000 0.997 31 E CA 1.167 57.570 56.400 0.004 0.000 0.801 31 E CB -0.749 28.954 29.700 0.004 0.000 0.746 31 E HN 0.658 nan 8.360 nan 0.000 0.450 32 L N -0.249 120.973 121.223 -0.002 0.000 1.932 32 L HA -0.268 4.072 4.340 0.000 0.000 0.217 32 L C 2.468 179.325 176.870 -0.021 0.000 1.077 32 L CA 1.545 56.379 54.840 -0.011 0.000 0.765 32 L CB -0.802 41.256 42.059 -0.002 0.000 0.888 32 L HN 0.243 nan 8.230 nan 0.000 0.433 33 A N -0.406 122.408 122.820 -0.011 0.000 1.940 33 A HA -0.326 3.994 4.320 0.000 0.000 0.221 33 A C 2.403 179.961 177.584 -0.043 0.000 1.190 33 A CA 2.254 54.282 52.037 -0.015 0.000 0.647 33 A CB -0.829 18.174 19.000 0.004 0.000 0.821 33 A HN 0.412 nan 8.150 nan 0.000 0.457 34 R N -0.686 119.788 120.500 -0.044 0.000 2.112 34 R HA -0.222 4.118 4.340 0.000 0.000 0.242 34 R C 2.341 178.552 176.300 -0.147 0.000 1.137 34 R CA 2.234 58.286 56.100 -0.079 0.000 0.944 34 R CB -0.379 29.893 30.300 -0.046 0.000 0.857 34 R HN 0.456 nan 8.270 nan 0.000 0.435 35 R N 0.182 120.632 120.500 -0.083 0.000 2.117 35 R HA -0.051 4.289 4.340 0.000 0.000 0.243 35 R C 1.682 177.923 176.300 -0.098 0.000 1.143 35 R CA 0.885 56.958 56.100 -0.046 0.000 0.968 35 R CB -0.398 29.932 30.300 0.051 0.000 0.863 35 R HN 0.186 nan 8.270 nan 0.000 0.444 36 L N 0.606 121.772 121.223 -0.095 0.000 2.821 36 L HA 0.036 4.376 4.340 0.000 0.000 0.254 36 L C 0.786 177.592 176.870 -0.107 0.000 1.151 36 L CA 1.266 56.038 54.840 -0.113 0.000 0.937 36 L CB -0.738 41.261 42.059 -0.099 0.000 1.141 36 L HN 0.248 nan 8.230 nan 0.000 0.425 37 R N -1.479 118.941 120.500 -0.133 0.000 2.452 37 R HA 0.146 4.486 4.340 0.000 0.000 0.345 37 R C 1.174 177.374 176.300 -0.166 0.000 0.798 37 R CA 0.517 56.545 56.100 -0.120 0.000 1.050 37 R CB 0.448 30.690 30.300 -0.097 0.000 1.726 37 R HN 0.222 nan 8.270 nan 0.000 0.510 38 G N 2.448 111.095 108.800 -0.255 0.000 2.309 38 G HA2 -0.428 3.532 3.960 0.000 0.000 0.286 38 G HA3 -0.428 3.532 3.960 0.000 0.000 0.286 38 G C 0.795 175.471 174.900 -0.374 0.000 1.002 38 G CA 1.369 46.269 45.100 -0.332 0.000 0.786 38 G HN 0.365 nan 8.290 nan 0.000 0.511 39 K N 0.541 120.705 120.400 -0.393 0.000 2.228 39 K HA -0.221 4.099 4.320 0.000 0.000 0.205 39 K C 2.152 178.662 176.600 -0.150 0.000 1.045 39 K CA 2.577 58.734 56.287 -0.217 0.000 0.931 39 K CB -0.289 32.112 32.500 -0.166 0.000 0.727 39 K HN 0.839 nan 8.250 nan 0.000 0.458 40 H N -1.572 117.493 119.070 -0.009 0.000 2.415 40 H HA 0.237 4.793 4.556 0.000 0.000 0.297 40 H C 0.771 176.101 175.328 0.002 0.000 1.048 40 H CA 0.456 56.498 56.048 -0.010 0.000 1.365 40 H CB -0.326 29.420 29.762 -0.026 0.000 1.421 40 H HN 0.022 nan 8.280 nan 0.000 0.533 41 K N 0.549 121.183 120.400 0.391 0.000 2.991 41 K HA 0.388 4.708 4.320 0.000 0.000 0.338 41 K C 0.512 177.180 176.600 0.114 0.000 1.038 41 K CA 0.218 56.649 56.287 0.240 0.000 1.099 41 K CB -0.033 32.605 32.500 0.230 0.000 1.090 41 K HN 0.279 nan 8.250 nan 0.000 0.449 42 A N 1.825 124.701 122.820 0.093 0.000 3.215 42 A HA 0.020 4.340 4.320 0.000 0.000 0.269 42 A C 0.873 178.548 177.584 0.151 0.000 1.517 42 A CA -0.136 51.949 52.037 0.080 0.000 1.221 42 A CB -0.441 18.553 19.000 -0.010 0.000 1.160 42 A HN 0.651 nan 8.150 nan 0.000 0.620 43 E N 0.382 120.649 120.200 0.112 0.000 2.492 43 E HA -0.210 4.140 4.350 0.000 0.000 0.204 43 E C -0.207 176.507 176.600 0.190 0.000 1.073 43 E CA 0.281 56.741 56.400 0.099 0.000 0.887 43 E CB -0.150 29.562 29.700 0.021 0.000 0.813 43 E HN 0.786 nan 8.360 nan 0.000 0.562 44 Y N 0.929 121.293 120.300 0.106 0.000 2.678 44 Y HA -0.127 4.423 4.550 0.000 0.000 0.365 44 Y C -0.089 175.876 175.900 0.109 0.000 1.337 44 Y CA 0.880 59.072 58.100 0.152 0.000 1.906 44 Y CB -0.299 38.333 38.460 0.285 0.000 1.556 44 Y HN -0.083 nan 8.280 nan 0.000 0.428 45 T N 4.655 119.358 114.554 0.249 0.000 5.087 45 T HA 0.046 4.396 4.350 0.000 0.000 0.147 45 T C -2.118 172.456 174.700 -0.210 0.000 0.560 45 T CA -0.445 61.572 62.100 -0.139 0.000 0.606 45 T CB -0.540 68.190 68.868 -0.229 0.000 0.800 45 T HN 0.362 nan 8.240 nan 0.000 0.321 46 P HA -0.144 nan 4.420 nan 0.000 0.218 46 P C 0.766 178.054 177.300 -0.020 0.000 1.146 46 P CA 1.630 64.722 63.100 -0.014 0.000 0.820 46 P CB -0.235 31.496 31.700 0.051 0.000 0.778 47 H N -3.169 115.918 119.070 0.028 0.000 2.592 47 H HA 0.415 4.971 4.556 0.000 0.000 0.291 47 H C -0.482 174.848 175.328 0.003 0.000 1.052 47 H CA -0.484 55.571 56.048 0.011 0.000 1.175 47 H CB -0.655 29.110 29.762 0.006 0.000 1.378 47 H HN -0.150 nan 8.280 nan 0.000 0.576 48 V N 1.155 120.967 119.914 -0.171 0.000 2.655 48 V HA 0.049 4.169 4.120 0.000 0.000 0.301 48 V C -0.749 175.310 176.094 -0.058 0.000 1.082 48 V CA -1.176 61.063 62.300 -0.101 0.000 0.899 48 V CB 1.808 33.524 31.823 -0.178 0.000 1.014 48 V HN 0.411 nan 8.190 nan 0.000 0.429 49 D N 3.621 124.008 120.400 -0.023 0.000 2.356 49 D HA 0.072 4.712 4.640 0.000 0.000 0.272 49 D C 1.197 177.493 176.300 -0.007 0.000 1.337 49 D CA 0.758 54.744 54.000 -0.024 0.000 0.970 49 D CB 1.088 41.871 40.800 -0.029 0.000 1.092 49 D HN 0.742 nan 8.370 nan 0.000 0.516 50 T N 0.544 115.094 114.554 -0.008 0.000 3.085 50 T HA 0.358 4.708 4.350 0.000 0.000 0.264 50 T C 1.122 175.841 174.700 0.032 0.000 1.019 50 T CA -0.244 61.874 62.100 0.031 0.000 0.910 50 T CB 0.109 69.004 68.868 0.045 0.000 1.059 50 T HN 0.286 nan 8.240 nan 0.000 0.542 51 G N 1.042 109.829 108.800 -0.021 0.000 2.750 51 G HA2 0.391 4.351 3.960 0.000 0.000 0.250 51 G HA3 0.391 4.351 3.960 0.000 0.000 0.250 51 G C -0.971 173.950 174.900 0.034 0.000 1.230 51 G CA -0.430 44.647 45.100 -0.038 0.000 0.883 51 G HN 0.371 nan 8.290 nan 0.000 0.573 52 D N -1.104 119.340 120.400 0.073 0.000 2.192 52 D HA 0.231 4.871 4.640 0.000 0.000 0.246 52 D C -0.558 175.751 176.300 0.016 0.000 1.042 52 D CA -0.226 53.884 54.000 0.183 0.000 0.847 52 D CB 1.029 42.072 40.800 0.404 0.000 1.186 52 D HN 0.349 nan 8.370 nan 0.000 0.461 53 Y N 1.558 121.685 120.300 -0.288 0.000 2.643 53 Y HA 0.071 4.621 4.550 0.000 0.000 0.353 53 Y C 0.508 176.113 175.900 -0.492 0.000 1.257 53 Y CA -0.409 57.263 58.100 -0.713 0.000 1.779 53 Y CB -0.256 37.147 38.460 -1.761 0.000 1.495 53 Y HN 0.274 nan 8.280 nan 0.000 0.466 54 I N 5.718 126.190 120.570 -0.163 0.000 2.392 54 I HA 0.482 4.652 4.170 0.000 0.000 0.295 54 I C -0.442 175.643 176.117 -0.054 0.000 0.985 54 I CA -1.319 59.980 61.300 -0.002 0.000 1.221 54 I CB 0.602 38.616 38.000 0.023 0.000 1.366 54 I HN 0.360 nan 8.210 nan 0.000 0.467 55 I N 6.629 127.228 120.570 0.049 0.000 2.509 55 I HA 0.692 4.862 4.170 0.000 0.000 0.293 55 I C -0.520 175.652 176.117 0.092 0.000 1.020 55 I CA -0.889 60.461 61.300 0.084 0.000 1.088 55 I CB 1.620 39.758 38.000 0.230 0.000 1.267 55 I HN 0.366 nan 8.210 nan 0.000 0.430 56 V N 4.899 124.864 119.914 0.084 0.000 3.709 56 V HA 0.363 4.483 4.120 0.000 0.000 0.276 56 V C 0.386 176.562 176.094 0.137 0.000 0.967 56 V CA -0.176 62.175 62.300 0.086 0.000 0.944 56 V CB 1.125 32.983 31.823 0.059 0.000 1.243 56 V HN 0.814 nan 8.190 nan 0.000 0.413 57 L N -1.138 120.157 121.223 0.121 0.000 3.620 57 L HA 0.353 4.693 4.340 0.000 0.000 0.217 57 L C 1.602 178.545 176.870 0.121 0.000 1.331 57 L CA 0.784 55.707 54.840 0.138 0.000 1.878 57 L CB -0.856 41.265 42.059 0.102 0.000 2.003 57 L HN 0.630 nan 8.230 nan 0.000 0.786 58 N N 0.122 118.876 118.700 0.090 0.000 2.027 58 N HA -0.239 4.501 4.740 0.000 0.000 0.200 58 N C 1.330 176.884 175.510 0.073 0.000 1.042 58 N CA 2.087 55.182 53.050 0.076 0.000 0.871 58 N CB -0.142 38.383 38.487 0.062 0.000 1.063 58 N HN 0.582 nan 8.380 nan 0.000 0.438 59 A N 1.271 124.133 122.820 0.070 0.000 1.265 59 A HA -0.377 3.943 4.320 0.000 0.000 0.291 59 A C 1.422 179.042 177.584 0.060 0.000 1.196 59 A CA 2.249 54.324 52.037 0.062 0.000 1.094 59 A CB -2.396 16.634 19.000 0.051 0.000 1.471 59 A HN 0.706 nan 8.150 nan 0.000 0.723 60 D N 0.404 120.831 120.400 0.046 0.000 2.389 60 D HA -0.120 4.520 4.640 0.000 0.000 0.221 60 D C 1.097 177.438 176.300 0.069 0.000 0.974 60 D CA 1.617 55.641 54.000 0.040 0.000 0.923 60 D CB -0.321 40.495 40.800 0.026 0.000 0.892 60 D HN 0.731 nan 8.370 nan 0.000 0.518 61 K N 0.350 120.792 120.400 0.071 0.000 2.576 61 K HA 0.199 4.519 4.320 0.000 0.000 0.209 61 K C -0.206 176.442 176.600 0.081 0.000 1.049 61 K CA -0.316 56.012 56.287 0.070 0.000 1.140 61 K CB 1.411 33.944 32.500 0.054 0.000 0.871 61 K HN -0.021 nan 8.250 nan 0.000 0.479 62 V N 0.712 120.694 119.914 0.113 0.000 2.743 62 V HA 0.544 4.664 4.120 0.000 0.000 0.301 62 V C -0.081 176.094 176.094 0.136 0.000 1.057 62 V CA -0.431 61.944 62.300 0.124 0.000 1.006 62 V CB 1.369 33.282 31.823 0.149 0.000 1.024 62 V HN 0.328 nan 8.190 nan 0.000 0.473 63 A N 4.157 127.025 122.820 0.081 0.000 2.240 63 A HA 0.695 5.015 4.320 0.000 0.000 0.292 63 A C 0.329 177.905 177.584 -0.014 0.000 1.121 63 A CA 0.288 52.334 52.037 0.014 0.000 0.851 63 A CB 1.550 20.549 19.000 -0.002 0.000 1.167 63 A HN 1.557 nan 8.150 nan 0.000 0.503 64 V N -1.114 118.719 119.914 -0.135 0.000 3.869 64 V HA 0.228 4.348 4.120 0.000 0.000 0.310 64 V C 0.516 176.523 176.094 -0.145 0.000 1.641 64 V CA 1.298 63.490 62.300 -0.180 0.000 1.269 64 V CB -1.165 30.300 31.823 -0.597 0.000 0.997 64 V HN 1.749 nan 8.190 nan 0.000 0.435 65 T N -0.088 114.400 114.554 -0.110 0.000 0.541 65 T HA -0.019 4.331 4.350 0.000 0.000 0.774 65 T C 1.109 175.755 174.700 -0.089 0.000 0.992 65 T CA 1.806 63.860 62.100 -0.076 0.000 4.077 65 T CB -1.034 67.809 68.868 -0.040 0.000 2.303 65 T HN 2.481 nan 8.240 nan 0.000 0.398 66 G N 1.346 110.112 108.800 -0.057 0.000 2.578 66 G HA2 -0.330 3.630 3.960 0.000 0.000 0.313 66 G HA3 -0.330 3.630 3.960 0.000 0.000 0.313 66 G C 0.452 175.312 174.900 -0.067 0.000 1.324 66 G CA 0.852 45.922 45.100 -0.050 0.000 0.955 66 G HN 1.126 nan 8.290 nan 0.000 0.541 67 N N 0.703 119.368 118.700 -0.057 0.000 2.203 67 N HA 0.074 4.814 4.740 0.000 0.000 0.207 67 N C 1.806 177.269 175.510 -0.078 0.000 1.130 67 N CA 0.525 53.539 53.050 -0.060 0.000 0.861 67 N CB 0.425 38.894 38.487 -0.031 0.000 1.005 67 N HN 0.647 nan 8.380 nan 0.000 0.507 68 K N 0.720 121.059 120.400 -0.102 0.000 2.293 68 K HA -0.172 4.148 4.320 0.000 0.000 0.204 68 K C 1.812 178.283 176.600 -0.215 0.000 1.045 68 K CA 0.857 57.081 56.287 -0.106 0.000 0.933 68 K CB 0.101 32.529 32.500 -0.120 0.000 0.736 68 K HN -0.005 nan 8.250 nan 0.000 0.463 69 R N 1.092 121.402 120.500 -0.316 0.000 2.103 69 R HA -0.128 4.212 4.340 0.000 0.000 0.242 69 R C 1.964 178.222 176.300 -0.070 0.000 1.142 69 R CA 2.271 58.173 56.100 -0.330 0.000 0.960 69 R CB -0.325 29.844 30.300 -0.218 0.000 0.858 69 R HN 0.422 nan 8.270 nan 0.000 0.439 70 T N -4.698 109.832 114.554 -0.039 0.000 3.043 70 T HA 0.247 4.597 4.350 0.000 0.000 0.272 70 T C -0.390 174.320 174.700 0.017 0.000 0.990 70 T CA -0.289 61.815 62.100 0.006 0.000 0.897 70 T CB 0.440 69.306 68.868 -0.003 0.000 1.111 70 T HN -0.016 nan 8.240 nan 0.000 0.529 71 D N 0.746 121.156 120.400 0.017 0.000 2.945 71 D HA 0.363 5.003 4.640 0.000 0.000 0.366 71 D C 0.596 176.936 176.300 0.066 0.000 1.352 71 D CA -0.419 53.601 54.000 0.034 0.000 0.810 71 D CB 0.833 41.645 40.800 0.019 0.000 1.170 71 D HN -0.010 nan 8.370 nan 0.000 0.461 72 K N -0.023 120.444 120.400 0.113 0.000 3.551 72 K HA 0.474 4.794 4.320 0.000 0.000 0.224 72 K C 1.075 177.775 176.600 0.168 0.000 1.133 72 K CA 0.253 56.662 56.287 0.203 0.000 1.644 72 K CB 0.114 32.846 32.500 0.386 0.000 2.278 72 K HN 0.036 nan 8.250 nan 0.000 0.616 73 V N -4.460 115.599 119.914 0.241 0.000 6.377 73 V HA 0.182 4.302 4.120 0.000 0.000 0.076 73 V C -0.854 175.237 176.094 -0.005 0.000 0.935 73 V CA -0.484 61.829 62.300 0.023 0.000 0.858 73 V CB -0.334 31.548 31.823 0.099 0.000 1.380 73 V HN 0.460 nan 8.190 nan 0.000 0.685 74 Y N 0.926 121.134 120.300 -0.153 0.000 2.852 74 Y HA -0.085 4.465 4.550 0.000 0.000 0.103 74 Y C -0.395 175.393 175.900 -0.187 0.000 1.903 74 Y CA 0.313 58.346 58.100 -0.110 0.000 1.090 74 Y CB -2.251 36.145 38.460 -0.107 0.000 1.730 74 Y HN 0.543 nan 8.280 nan 0.000 0.315 75 Y N 1.952 122.328 120.300 0.127 0.000 2.488 75 Y HA 0.748 5.298 4.550 0.000 0.000 0.325 75 Y C 0.698 176.716 175.900 0.196 0.000 1.204 75 Y CA -0.356 57.823 58.100 0.132 0.000 1.229 75 Y CB 1.562 40.062 38.460 0.067 0.000 1.274 75 Y HN 0.523 nan 8.280 nan 0.000 0.493 76 H N 0.385 119.600 119.070 0.243 0.000 3.120 76 H HA 0.173 4.729 4.556 0.000 0.000 0.314 76 H C -2.317 173.130 175.328 0.199 0.000 1.151 76 H CA -0.694 55.456 56.048 0.171 0.000 1.404 76 H CB 0.498 30.331 29.762 0.118 0.000 2.031 76 H HN 0.985 nan 8.280 nan 0.000 0.513 77 H N 3.017 121.838 119.070 -0.415 0.000 2.457 77 H HA 0.199 4.755 4.556 0.000 0.000 0.335 77 H C 1.027 176.095 175.328 -0.433 0.000 1.115 77 H CA 0.093 55.907 56.048 -0.391 0.000 1.219 77 H CB 1.803 31.482 29.762 -0.139 0.000 1.471 77 H HN 0.804 nan 8.280 nan 0.000 0.491 78 T N 1.286 115.833 114.554 -0.011 0.000 3.051 78 T HA 0.039 4.389 4.350 0.000 0.000 0.269 78 T C 1.429 176.129 174.700 0.000 0.000 1.127 78 T CA 0.771 62.874 62.100 0.004 0.000 1.107 78 T CB -0.263 68.652 68.868 0.079 0.000 0.898 78 T HN 0.921 nan 8.240 nan 0.000 0.517 79 G N 0.452 108.982 108.800 -0.450 0.000 2.147 79 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 79 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 79 G C -0.066 174.623 174.900 -0.352 0.000 1.005 79 G CA 0.456 45.257 45.100 -0.497 0.000 0.713 79 G HN 0.754 nan 8.290 nan 0.000 0.515 80 H N -1.683 117.214 119.070 -0.289 0.000 3.315 80 H HA 0.689 5.245 4.556 0.000 0.000 0.280 80 H C 1.838 177.199 175.328 0.054 0.000 1.664 80 H CA -0.269 55.739 56.048 -0.067 0.000 1.531 80 H CB 0.290 30.049 29.762 -0.005 0.000 1.673 80 H HN 0.061 nan 8.280 nan 0.000 0.857 81 I N -0.378 120.322 120.570 0.217 0.000 2.148 81 I HA -0.329 3.841 4.170 0.000 0.000 0.229 81 I C 1.539 177.761 176.117 0.175 0.000 0.993 81 I CA 2.787 64.175 61.300 0.147 0.000 1.295 81 I CB -0.556 37.512 38.000 0.114 0.000 1.004 81 I HN 0.670 nan 8.210 nan 0.000 0.386 82 G N -1.910 106.990 108.800 0.166 0.000 2.865 82 G HA2 0.357 4.317 3.960 0.000 0.000 0.204 82 G HA3 0.357 4.317 3.960 0.000 0.000 0.204 82 G C 1.191 176.115 174.900 0.041 0.000 1.140 82 G CA 0.703 45.853 45.100 0.085 0.000 0.842 82 G HN 0.871 nan 8.290 nan 0.000 0.631 83 G N 1.232 110.091 108.800 0.098 0.000 2.699 83 G HA2 -0.336 3.624 3.960 0.000 0.000 0.351 83 G HA3 -0.336 3.624 3.960 0.000 0.000 0.351 83 G C 0.955 175.784 174.900 -0.119 0.000 1.191 83 G CA 1.393 46.541 45.100 0.081 0.000 0.953 83 G HN 1.632 nan 8.290 nan 0.000 0.557 84 I N 0.929 121.258 120.570 -0.403 0.000 3.815 84 I HA -0.194 3.977 4.170 0.000 0.000 0.126 84 I C 0.721 176.810 176.117 -0.047 0.000 1.050 84 I CA 1.203 62.284 61.300 -0.365 0.000 2.736 84 I CB -1.079 36.638 38.000 -0.471 0.000 1.417 84 I HN 0.559 nan 8.210 nan 0.000 0.341 85 K N 5.048 125.470 120.400 0.036 0.000 2.154 85 K HA 0.536 4.856 4.320 0.000 0.000 0.264 85 K C 0.133 176.858 176.600 0.209 0.000 1.008 85 K CA -0.514 55.856 56.287 0.138 0.000 0.937 85 K CB 0.922 33.535 32.500 0.188 0.000 1.002 85 K HN 0.648 nan 8.250 nan 0.000 0.469 86 Q N -0.515 119.348 119.800 0.105 0.000 2.456 86 Q HA 0.754 5.094 4.340 0.000 0.000 0.283 86 Q C -1.754 174.208 176.000 -0.064 0.000 1.084 86 Q CA -1.309 54.471 55.803 -0.038 0.000 0.801 86 Q CB 2.274 30.852 28.738 -0.266 0.000 1.434 86 Q HN 0.576 nan 8.270 nan 0.000 0.419 87 A N 1.180 123.937 122.820 -0.105 0.000 2.437 87 A HA 0.581 4.901 4.320 0.000 0.000 0.293 87 A C -0.650 176.856 177.584 -0.130 0.000 1.038 87 A CA -0.546 51.430 52.037 -0.101 0.000 0.708 87 A CB 2.109 21.048 19.000 -0.102 0.000 1.251 87 A HN 0.673 nan 8.150 nan 0.000 0.409 88 T N 0.848 115.339 114.554 -0.106 0.000 2.868 88 T HA 0.355 4.705 4.350 0.000 0.000 0.292 88 T C 1.249 175.865 174.700 -0.140 0.000 1.028 88 T CA 0.093 62.155 62.100 -0.063 0.000 1.059 88 T CB -0.051 68.814 68.868 -0.005 0.000 0.991 88 T HN 0.677 nan 8.240 nan 0.000 0.531 89 F N 2.083 121.883 119.950 -0.249 0.000 2.039 89 F HA -0.202 4.325 4.527 0.000 0.000 0.296 89 F C 2.453 178.114 175.800 -0.232 0.000 1.119 89 F CA 2.802 60.607 58.000 -0.326 0.000 1.211 89 F CB -0.523 38.404 39.000 -0.121 0.000 0.956 89 F HN 0.931 nan 8.300 nan 0.000 0.496 90 E N 0.093 120.444 120.200 0.252 0.000 2.068 90 E HA -0.341 4.009 4.350 0.000 0.000 0.207 90 E C 2.077 178.668 176.600 -0.015 0.000 1.032 90 E CA 2.225 58.708 56.400 0.138 0.000 0.839 90 E CB -0.504 29.243 29.700 0.079 0.000 0.758 90 E HN 0.683 nan 8.360 nan 0.000 0.457 91 E N -0.513 119.653 120.200 -0.058 0.000 2.219 91 E HA -0.211 4.139 4.350 0.000 0.000 0.198 91 E C 2.081 178.589 176.600 -0.154 0.000 0.998 91 E CA 1.179 57.525 56.400 -0.090 0.000 0.818 91 E CB -0.089 29.561 29.700 -0.085 0.000 0.741 91 E HN 0.401 nan 8.360 nan 0.000 0.477 92 M N -0.180 119.258 119.600 -0.270 0.000 2.319 92 M HA -0.079 4.401 4.480 0.000 0.000 0.265 92 M C 1.997 178.131 176.300 -0.275 0.000 1.068 92 M CA 0.943 56.030 55.300 -0.355 0.000 1.118 92 M CB -0.336 31.861 32.600 -0.672 0.000 1.395 92 M HN 0.132 nan 8.290 nan 0.000 0.435 93 I N 0.404 120.839 120.570 -0.225 0.000 2.333 93 I HA -0.056 4.114 4.170 0.000 0.000 0.246 93 I C 2.438 178.510 176.117 -0.075 0.000 1.106 93 I CA 0.887 62.107 61.300 -0.132 0.000 1.411 93 I CB -0.916 37.055 38.000 -0.048 0.000 1.082 93 I HN 0.169 nan 8.210 nan 0.000 0.420 94 A N 0.968 123.751 122.820 -0.062 0.000 2.186 94 A HA -0.111 4.209 4.320 0.000 0.000 0.219 94 A C 0.802 178.359 177.584 -0.045 0.000 1.159 94 A CA 1.042 53.055 52.037 -0.040 0.000 0.680 94 A CB -0.731 18.248 19.000 -0.035 0.000 0.787 94 A HN 0.550 nan 8.150 nan 0.000 0.467 95 R N -3.064 117.396 120.500 -0.066 0.000 2.542 95 R HA 0.572 4.912 4.340 0.000 0.000 0.284 95 R C -0.463 175.792 176.300 -0.076 0.000 1.167 95 R CA -0.834 55.230 56.100 -0.059 0.000 1.000 95 R CB 0.419 30.686 30.300 -0.055 0.000 1.229 95 R HN 0.116 nan 8.270 nan 0.000 0.416 96 R N 1.826 122.292 120.500 -0.057 0.000 3.059 96 R HA -0.119 4.221 4.340 0.000 0.000 0.251 96 R C -1.857 174.392 176.300 -0.086 0.000 0.886 96 R CA 0.224 56.289 56.100 -0.057 0.000 0.634 96 R CB -0.716 29.553 30.300 -0.052 0.000 1.282 96 R HN 0.570 nan 8.270 nan 0.000 0.487 97 P HA -0.117 nan 4.420 nan 0.000 0.223 97 P C 0.654 177.897 177.300 -0.095 0.000 1.151 97 P CA 0.902 63.926 63.100 -0.127 0.000 0.787 97 P CB 0.284 31.931 31.700 -0.088 0.000 0.788 98 E N 0.250 120.420 120.200 -0.050 0.000 2.086 98 E HA -0.230 4.120 4.350 0.000 0.000 0.200 98 E C 1.961 178.557 176.600 -0.007 0.000 1.012 98 E CA 1.380 57.764 56.400 -0.027 0.000 0.812 98 E CB -0.774 28.904 29.700 -0.036 0.000 0.743 98 E HN 0.311 nan 8.360 nan 0.000 0.453 99 R N 0.487 120.983 120.500 -0.008 0.000 2.139 99 R HA -0.131 4.209 4.340 0.000 0.000 0.243 99 R C 2.283 178.619 176.300 0.060 0.000 1.145 99 R CA 1.432 57.554 56.100 0.037 0.000 0.976 99 R CB -0.907 29.401 30.300 0.013 0.000 0.866 99 R HN 0.110 nan 8.270 nan 0.000 0.449 100 V N 1.738 121.641 119.914 -0.018 0.000 2.660 100 V HA -0.226 3.894 4.120 0.000 0.000 0.257 100 V C 2.104 178.246 176.094 0.080 0.000 1.088 100 V CA 1.466 63.763 62.300 -0.007 0.000 1.106 100 V CB -0.481 31.159 31.823 -0.305 0.000 0.686 100 V HN 0.296 nan 8.190 nan 0.000 0.481 101 I N -0.897 119.710 120.570 0.063 0.000 3.039 101 I HA 0.042 4.212 4.170 0.000 0.000 0.270 101 I C 2.324 178.514 176.117 0.121 0.000 1.150 101 I CA 0.597 61.947 61.300 0.083 0.000 1.448 101 I CB -1.346 36.687 38.000 0.056 0.000 1.197 101 I HN 0.323 nan 8.210 nan 0.000 0.450 102 E N 1.906 122.197 120.200 0.152 0.000 2.049 102 E HA -0.238 4.112 4.350 0.000 0.000 0.198 102 E C 2.200 178.975 176.600 0.291 0.000 1.007 102 E CA 2.071 58.674 56.400 0.338 0.000 0.809 102 E CB -0.356 29.576 29.700 0.388 0.000 0.749 102 E HN 0.628 nan 8.360 nan 0.000 0.450 103 I N -1.206 119.435 120.570 0.120 0.000 2.500 103 I HA 0.022 4.192 4.170 0.000 0.000 0.252 103 I C 2.271 178.390 176.117 0.003 0.000 1.142 103 I CA 1.307 62.608 61.300 0.002 0.000 1.451 103 I CB -0.175 37.820 38.000 -0.007 0.000 1.093 103 I HN -0.083 nan 8.210 nan 0.000 0.430 104 A N 1.248 124.100 122.820 0.054 0.000 2.019 104 A HA -0.050 4.270 4.320 0.000 0.000 0.219 104 A C 2.340 179.953 177.584 0.048 0.000 1.164 104 A CA 2.229 54.292 52.037 0.044 0.000 0.644 104 A CB -1.026 18.028 19.000 0.090 0.000 0.805 104 A HN 0.596 nan 8.150 nan 0.000 0.449 105 V N -3.418 116.549 119.914 0.088 0.000 3.263 105 V HA 0.151 4.271 4.120 0.000 0.000 0.248 105 V C 2.029 178.183 176.094 0.099 0.000 1.145 105 V CA 1.529 63.889 62.300 0.099 0.000 1.107 105 V CB -0.380 31.521 31.823 0.131 0.000 0.797 105 V HN 0.267 nan 8.190 nan 0.000 0.467 106 K N 2.514 122.953 120.400 0.066 0.000 2.097 106 K HA 0.029 4.349 4.320 0.000 0.000 0.206 106 K C 1.987 178.530 176.600 -0.096 0.000 1.049 106 K CA 2.062 58.273 56.287 -0.127 0.000 0.933 106 K CB -1.166 31.068 32.500 -0.443 0.000 0.717 106 K HN 0.518 nan 8.250 nan 0.000 0.442 107 G N -0.173 108.588 108.800 -0.066 0.000 2.484 107 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 107 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 107 G C 1.293 176.175 174.900 -0.030 0.000 1.130 107 G CA 0.548 45.615 45.100 -0.055 0.000 0.784 107 G HN 0.181 nan 8.290 nan 0.000 0.543 108 M N 0.167 119.762 119.600 -0.010 0.000 2.254 108 M HA 0.232 4.712 4.480 0.000 0.000 0.265 108 M C 1.172 177.470 176.300 -0.003 0.000 1.066 108 M CA 0.408 55.708 55.300 -0.001 0.000 1.123 108 M CB -0.770 31.838 32.600 0.013 0.000 1.388 108 M HN 0.035 nan 8.290 nan 0.000 0.425 109 L N 2.114 123.339 121.223 0.002 0.000 2.417 109 L HA 0.177 4.517 4.340 0.000 0.000 0.268 109 L C -1.752 175.109 176.870 -0.016 0.000 1.158 109 L CA -1.483 53.358 54.840 0.001 0.000 0.819 109 L CB 0.265 42.340 42.059 0.027 0.000 1.112 109 L HN 0.023 nan 8.230 nan 0.000 0.458 110 P HA 0.330 nan 4.420 nan 0.000 0.284 110 P C -0.929 176.362 177.300 -0.015 0.000 1.287 110 P CA -0.562 62.529 63.100 -0.015 0.000 0.824 110 P CB 1.365 33.059 31.700 -0.010 0.000 1.180 111 K N -1.383 119.009 120.400 -0.014 0.000 2.104 111 K HA -0.194 4.126 4.320 0.000 0.000 0.393 111 K C 1.186 177.774 176.600 -0.020 0.000 1.666 111 K CA 1.382 57.662 56.287 -0.013 0.000 0.850 111 K CB -2.078 30.420 32.500 -0.004 0.000 1.151 111 K HN 0.714 nan 8.250 nan 0.000 0.823 112 G N -0.953 107.838 108.800 -0.016 0.000 2.798 112 G HA2 0.144 4.104 3.960 0.000 0.000 0.202 112 G HA3 0.144 4.104 3.960 0.000 0.000 0.202 112 G C -1.572 173.323 174.900 -0.009 0.000 1.149 112 G CA 0.466 45.553 45.100 -0.020 0.000 0.713 112 G HN 0.479 nan 8.290 nan 0.000 0.749 113 P HA -0.079 nan 4.420 nan 0.000 0.210 113 P C 2.060 179.367 177.300 0.012 0.000 1.189 113 P CA 0.830 63.934 63.100 0.006 0.000 0.920 113 P CB -0.071 31.633 31.700 0.006 0.000 0.782 114 L N 0.048 121.279 121.223 0.013 0.000 2.093 114 L HA 0.045 4.385 4.340 0.000 0.000 0.208 114 L C 2.540 179.417 176.870 0.012 0.000 1.085 114 L CA 2.299 57.148 54.840 0.015 0.000 0.755 114 L CB -1.704 40.368 42.059 0.021 0.000 0.904 114 L HN -0.002 nan 8.230 nan 0.000 0.435 115 G N -0.766 108.039 108.800 0.009 0.000 2.480 115 G HA2 -0.362 3.598 3.960 0.000 0.000 0.216 115 G HA3 -0.362 3.598 3.960 0.000 0.000 0.216 115 G C 1.730 176.652 174.900 0.037 0.000 1.200 115 G CA 0.805 45.912 45.100 0.012 0.000 0.782 115 G HN 0.347 nan 8.290 nan 0.000 0.554 116 R N 1.011 121.525 120.500 0.024 0.000 2.193 116 R HA 0.108 4.448 4.340 0.000 0.000 0.229 116 R C 2.537 178.890 176.300 0.087 0.000 1.110 116 R CA 1.403 57.535 56.100 0.053 0.000 0.988 116 R CB -0.517 29.792 30.300 0.014 0.000 0.871 116 R HN 0.295 nan 8.270 nan 0.000 0.458 117 A N -0.832 122.015 122.820 0.045 0.000 2.123 117 A HA 0.030 4.350 4.320 0.000 0.000 0.214 117 A C 1.855 179.435 177.584 -0.008 0.000 1.152 117 A CA 0.918 52.969 52.037 0.024 0.000 0.728 117 A CB -0.162 18.847 19.000 0.015 0.000 0.814 117 A HN 0.335 nan 8.150 nan 0.000 0.464 118 M N -2.545 117.057 119.600 0.003 0.000 2.534 118 M HA 0.180 4.660 4.480 0.000 0.000 0.263 118 M C 1.819 178.091 176.300 -0.047 0.000 1.152 118 M CA 0.565 55.833 55.300 -0.053 0.000 1.145 118 M CB -0.149 32.428 32.600 -0.038 0.000 1.333 118 M HN 0.477 nan 8.290 nan 0.000 0.477 119 F N 2.739 122.628 119.950 -0.102 0.000 2.408 119 F HA -0.152 4.375 4.527 0.000 0.000 0.300 119 F C 2.262 177.997 175.800 -0.108 0.000 1.090 119 F CA 1.249 59.193 58.000 -0.093 0.000 1.427 119 F CB 0.050 39.012 39.000 -0.062 0.000 1.070 119 F HN 0.060 nan 8.300 nan 0.000 0.549 120 R N 0.090 120.493 120.500 -0.162 0.000 2.310 120 R HA 0.071 4.411 4.340 0.000 0.000 0.202 120 R C 1.130 177.235 176.300 -0.325 0.000 0.933 120 R CA 0.342 56.305 56.100 -0.228 0.000 1.054 120 R CB -0.481 29.778 30.300 -0.069 0.000 0.985 120 R HN 0.279 nan 8.270 nan 0.000 0.489 121 K N 0.902 121.044 120.400 -0.430 0.000 2.404 121 K HA 0.181 4.501 4.320 0.000 0.000 0.194 121 K C 0.225 176.499 176.600 -0.543 0.000 1.023 121 K CA 0.037 55.922 56.287 -0.671 0.000 1.094 121 K CB 0.390 32.439 32.500 -0.753 0.000 0.841 121 K HN 0.139 nan 8.250 nan 0.000 0.523 122 L N 0.479 121.438 121.223 -0.440 0.000 2.354 122 L HA 0.415 4.755 4.340 0.000 0.000 0.269 122 L C -0.814 175.863 176.870 -0.323 0.000 1.005 122 L CA -0.707 53.926 54.840 -0.346 0.000 0.819 122 L CB 1.438 43.310 42.059 -0.312 0.000 1.311 122 L HN -0.264 nan 8.230 nan 0.000 0.423 123 K N 1.819 122.115 120.400 -0.173 0.000 2.359 123 K HA 0.728 5.048 4.320 0.000 0.000 0.261 123 K C -0.020 176.491 176.600 -0.148 0.000 1.050 123 K CA 0.214 56.407 56.287 -0.157 0.000 1.053 123 K CB 1.220 33.735 32.500 0.026 0.000 1.492 123 K HN 0.498 nan 8.250 nan 0.000 0.640 124 V N -5.042 114.749 119.914 -0.205 0.000 5.564 124 V HA 0.386 4.506 4.120 0.000 0.000 0.110 124 V C -0.766 175.362 176.094 0.057 0.000 1.126 124 V CA -0.620 61.631 62.300 -0.081 0.000 1.004 124 V CB -0.846 30.913 31.823 -0.105 0.000 1.373 124 V HN 0.570 nan 8.190 nan 0.000 0.661 125 Y N -0.252 120.067 120.300 0.033 0.000 2.503 125 Y HA 0.007 4.557 4.550 0.000 0.000 0.021 125 Y C 1.422 177.337 175.900 0.025 0.000 1.699 125 Y CA 0.362 58.480 58.100 0.031 0.000 1.421 125 Y CB -1.715 36.775 38.460 0.050 0.000 2.066 125 Y HN 0.710 nan 8.280 nan 0.000 0.253 126 A N 0.803 123.756 122.820 0.222 0.000 1.872 126 A HA 0.441 4.761 4.320 0.000 0.000 0.214 126 A C 1.165 178.811 177.584 0.103 0.000 1.187 126 A CA 1.881 53.988 52.037 0.117 0.000 0.614 126 A CB -0.652 18.400 19.000 0.086 0.000 0.826 126 A HN 2.251 nan 8.150 nan 0.000 0.442 127 G N -1.441 107.424 108.800 0.108 0.000 2.026 127 G HA2 0.345 4.305 3.960 0.000 0.000 0.208 127 G HA3 0.345 4.305 3.960 0.000 0.000 0.208 127 G C -0.515 174.418 174.900 0.055 0.000 1.640 127 G CA -0.187 44.962 45.100 0.083 0.000 0.946 127 G HN 0.533 nan 8.290 nan 0.000 0.709 128 N N 0.358 119.094 118.700 0.060 0.000 2.780 128 N HA -0.141 4.599 4.740 0.000 0.000 0.247 128 N C -0.197 175.314 175.510 0.001 0.000 1.076 128 N CA 2.051 55.126 53.050 0.041 0.000 0.688 128 N CB -0.535 37.969 38.487 0.030 0.000 0.957 128 N HN 1.307 nan 8.380 nan 0.000 0.551 129 E N -0.641 119.542 120.200 -0.029 0.000 2.529 129 E HA 0.078 4.428 4.350 0.000 0.000 0.334 129 E C -0.536 175.847 176.600 -0.362 0.000 1.071 129 E CA -0.577 55.732 56.400 -0.151 0.000 0.656 129 E CB -0.723 28.906 29.700 -0.117 0.000 1.364 129 E HN 0.416 nan 8.360 nan 0.000 0.398 130 H N 1.083 119.862 119.070 -0.485 0.000 2.457 130 H HA 0.492 5.048 4.556 0.000 0.000 0.335 130 H C -0.577 174.406 175.328 -0.575 0.000 1.115 130 H CA -0.963 54.533 56.048 -0.920 0.000 1.219 130 H CB 1.091 30.513 29.762 -0.566 0.000 1.471 130 H HN 0.167 nan 8.280 nan 0.000 0.491 131 N N 2.212 120.505 118.700 -0.678 0.000 2.375 131 N HA -0.028 4.712 4.740 0.000 0.000 0.220 131 N C -0.074 175.304 175.510 -0.220 0.000 1.170 131 N CA -0.026 52.789 53.050 -0.392 0.000 0.833 131 N CB -0.098 38.250 38.487 -0.231 0.000 1.069 131 N HN 0.606 nan 8.380 nan 0.000 0.479 132 H N -0.435 118.672 119.070 0.060 0.000 2.542 132 H HA 0.352 4.908 4.556 0.000 0.000 0.283 132 H C 1.627 176.957 175.328 0.003 0.000 1.059 132 H CA -0.458 55.666 56.048 0.126 0.000 1.162 132 H CB 0.243 30.202 29.762 0.328 0.000 1.539 132 H HN 0.181 nan 8.280 nan 0.000 0.543 133 A N 1.484 124.273 122.820 -0.052 0.000 1.940 133 A HA -0.284 4.036 4.320 0.000 0.000 0.221 133 A C 2.625 180.161 177.584 -0.080 0.000 1.190 133 A CA 2.047 54.039 52.037 -0.075 0.000 0.647 133 A CB -0.848 18.036 19.000 -0.193 0.000 0.821 133 A HN 0.439 nan 8.150 nan 0.000 0.457 134 A N -1.710 121.047 122.820 -0.105 0.000 2.093 134 A HA -0.229 4.091 4.320 0.000 0.000 0.222 134 A C 1.932 179.377 177.584 -0.231 0.000 1.162 134 A CA 2.156 54.109 52.037 -0.139 0.000 0.655 134 A CB -0.380 18.550 19.000 -0.116 0.000 0.805 134 A HN 0.564 nan 8.150 nan 0.000 0.461 135 Q N -1.198 118.390 119.800 -0.354 0.000 2.408 135 Q HA 0.139 4.479 4.340 0.000 0.000 0.205 135 Q C -0.097 175.673 176.000 -0.383 0.000 0.919 135 Q CA 0.646 56.080 55.803 -0.614 0.000 0.932 135 Q CB -0.041 27.822 28.738 -1.458 0.000 1.058 135 Q HN 0.785 nan 8.270 nan 0.000 0.517 136 Q N -0.355 119.337 119.800 -0.180 0.000 2.426 136 Q HA -0.191 4.149 4.340 0.000 0.000 0.359 136 Q C -2.280 173.688 176.000 -0.052 0.000 1.381 136 Q CA 0.394 56.156 55.803 -0.068 0.000 1.060 136 Q CB -2.210 26.485 28.738 -0.073 0.000 1.253 136 Q HN 0.171 nan 8.270 nan 0.000 0.363 137 P HA 0.005 nan 4.420 nan 0.000 0.276 137 P C -0.309 177.012 177.300 0.036 0.000 1.235 137 P CA -0.368 62.769 63.100 0.062 0.000 0.772 137 P CB 0.786 32.635 31.700 0.249 0.000 0.871 138 Q N 2.260 122.044 119.800 -0.027 0.000 2.352 138 Q HA 0.246 4.586 4.340 0.000 0.000 0.260 138 Q C -0.187 175.902 176.000 0.148 0.000 0.976 138 Q CA -0.949 54.879 55.803 0.041 0.000 0.881 138 Q CB 0.435 29.188 28.738 0.025 0.000 1.235 138 Q HN 0.313 nan 8.270 nan 0.000 0.419 139 V N 2.065 122.057 119.914 0.129 0.000 2.557 139 V HA 0.131 4.251 4.120 0.000 0.000 0.301 139 V C -0.156 176.043 176.094 0.175 0.000 1.026 139 V CA -0.258 62.124 62.300 0.138 0.000 1.137 139 V CB -0.101 31.776 31.823 0.090 0.000 0.917 139 V HN 0.788 nan 8.190 nan 0.000 0.484 140 L N 4.154 125.479 121.223 0.170 0.000 2.353 140 L HA 0.511 4.851 4.340 0.000 0.000 0.270 140 L C 0.062 176.949 176.870 0.028 0.000 1.003 140 L CA -0.327 54.565 54.840 0.087 0.000 0.862 140 L CB 1.042 43.100 42.059 -0.002 0.000 1.221 140 L HN 0.807 nan 8.230 nan 0.000 0.430 141 D N 6.860 127.271 120.400 0.019 0.000 2.368 141 D HA 0.180 4.820 4.640 0.000 0.000 0.268 141 D C 0.821 177.118 176.300 -0.004 0.000 1.298 141 D CA 0.560 54.568 54.000 0.013 0.000 0.938 141 D CB 0.225 41.033 40.800 0.013 0.000 1.101 141 D HN 0.561 nan 8.370 nan 0.000 0.509 142 I N 0.000 120.572 120.570 0.003 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 142 I CB 0.000 38.002 38.000 0.004 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494