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 1s4d_1_E DATA FIRST_RESID 4 DATA SEQUENCE DLFAGLPALE KGSVWLVGAG PGDPGLLTLH AANALRQADV IVHDALVNED DATA SEQUENCE CLKLARPGAV LEFAGKRGGK PSPKQRDISL RLVELARAGN RVLRLKGGDP DATA SEQUENCE FVFGRGGEEA LTLVEHQVPF RIVPGITAGI GGLAYAGIPV THREVNHAVT DATA SEQUENCE FLTGHDSSGX XPDRINWQGI ASGSPVIVMY MAMKHIGAIT ANLIAGGRSP DATA SEQUENCE DEPVAFVCNA ATPQQAVLET TLARAEADVA AAGLEPPAIV VVGEVVRLRA DATA SEQUENCE ALDWIGALDG RKLAADP 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.186 176.300 -0.190 0.000 2.045 4 D CA 0.000 53.942 54.000 -0.097 0.000 0.868 4 D CB 0.000 40.765 40.800 -0.059 0.000 0.688 5 L N 0.316 121.417 121.223 -0.204 0.000 2.444 5 L HA 0.451 4.791 4.340 -0.000 0.000 0.251 5 L C -0.374 176.335 176.870 -0.268 0.000 1.247 5 L CA -0.449 54.189 54.840 -0.338 0.000 0.825 5 L CB 0.071 42.017 42.059 -0.187 0.000 1.129 5 L HN 0.242 nan 8.230 nan 0.000 0.527 6 F N 0.862 120.809 119.950 -0.006 0.000 2.456 6 F HA 0.336 4.863 4.527 -0.000 0.000 0.358 6 F C 1.167 176.975 175.800 0.013 0.000 1.095 6 F CA -0.054 57.947 58.000 0.000 0.000 1.216 6 F CB 0.872 39.868 39.000 -0.006 0.000 1.125 6 F HN 0.522 nan 8.300 nan 0.000 0.549 7 A N 2.464 125.413 122.820 0.216 0.000 2.251 7 A HA 0.253 4.573 4.320 -0.000 0.000 0.209 7 A C 2.044 179.702 177.584 0.124 0.000 1.187 7 A CA 0.800 52.916 52.037 0.132 0.000 0.823 7 A CB -0.866 18.186 19.000 0.088 0.000 0.846 7 A HN 0.894 nan 8.150 nan 0.000 0.486 8 G N -0.662 108.226 108.800 0.147 0.000 2.985 8 G HA2 0.311 4.271 3.960 -0.000 0.000 0.209 8 G HA3 0.311 4.271 3.960 -0.000 0.000 0.209 8 G C 0.507 175.455 174.900 0.080 0.000 1.165 8 G CA -0.230 44.907 45.100 0.062 0.000 0.776 8 G HN 0.387 nan 8.290 nan 0.000 0.541 9 L N 1.516 122.836 121.223 0.162 0.000 2.417 9 L HA 0.282 4.622 4.340 -0.000 0.000 0.268 9 L C -1.367 175.633 176.870 0.217 0.000 1.158 9 L CA -1.539 53.428 54.840 0.211 0.000 0.819 9 L CB 1.071 43.283 42.059 0.255 0.000 1.112 9 L HN 0.058 nan 8.230 nan 0.000 0.458 10 P HA 0.386 nan 4.420 nan 0.000 0.306 10 P C -0.478 177.070 177.300 0.415 0.000 1.309 10 P CA -0.338 62.928 63.100 0.276 0.000 0.759 10 P CB 1.506 33.338 31.700 0.221 0.000 1.314 11 A N -1.948 121.124 122.820 0.420 0.000 1.827 11 A HA 0.182 4.502 4.320 -0.000 0.000 0.196 11 A C 0.333 177.919 177.584 0.005 0.000 1.833 11 A CA 0.220 52.373 52.037 0.194 0.000 1.363 11 A CB -0.636 18.500 19.000 0.228 0.000 1.439 11 A HN 0.404 nan 8.150 nan 0.000 0.391 12 L N 2.132 123.246 121.223 -0.182 0.000 3.998 12 L HA -0.186 4.154 4.340 -0.000 0.000 0.507 12 L C -0.145 176.597 176.870 -0.212 0.000 1.074 12 L CA 0.700 55.162 54.840 -0.631 0.000 0.697 12 L CB -1.946 39.427 42.059 -1.142 0.000 1.183 12 L HN 0.556 nan 8.230 nan 0.000 0.745 13 E N 2.192 122.385 120.200 -0.011 0.000 2.343 13 E HA 0.221 4.571 4.350 -0.000 0.000 0.269 13 E C 0.270 176.869 176.600 -0.002 0.000 1.047 13 E CA -0.813 55.592 56.400 0.008 0.000 0.874 13 E CB 0.586 30.322 29.700 0.059 0.000 1.033 13 E HN 0.347 nan 8.360 nan 0.000 0.409 14 K N 1.019 121.414 120.400 -0.009 0.000 2.473 14 K HA 0.099 4.419 4.320 -0.000 0.000 0.277 14 K C 0.886 177.497 176.600 0.018 0.000 1.052 14 K CA 0.895 57.179 56.287 -0.004 0.000 1.114 14 K CB -0.089 32.410 32.500 -0.003 0.000 0.869 14 K HN 0.828 nan 8.250 nan 0.000 0.481 15 G N 1.160 109.973 108.800 0.022 0.000 2.176 15 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.232 15 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.232 15 G C 0.087 175.029 174.900 0.071 0.000 0.986 15 G CA 0.140 45.265 45.100 0.042 0.000 0.643 15 G HN 0.865 nan 8.290 nan 0.000 0.522 16 S N -0.953 114.798 115.700 0.085 0.000 2.638 16 S HA 0.849 5.319 4.470 -0.000 0.000 0.298 16 S C -0.421 174.285 174.600 0.176 0.000 1.111 16 S CA -0.317 57.977 58.200 0.157 0.000 1.027 16 S CB 3.000 66.330 63.200 0.216 0.000 1.064 16 S HN 1.055 nan 8.310 nan 0.000 0.525 17 V N 1.899 121.981 119.914 0.280 0.000 2.588 17 V HA 0.484 4.604 4.120 -0.000 0.000 0.304 17 V C -1.412 174.979 176.094 0.496 0.000 1.042 17 V CA -0.591 61.876 62.300 0.278 0.000 0.877 17 V CB 1.475 33.406 31.823 0.180 0.000 0.996 17 V HN 0.940 nan 8.190 nan 0.000 0.425 18 W N 4.913 126.245 121.300 0.053 0.000 2.429 18 W HA 0.678 5.338 4.660 -0.000 0.000 0.314 18 W C -0.701 175.829 176.519 0.019 0.000 1.062 18 W CA -1.404 55.965 57.345 0.040 0.000 1.211 18 W CB 1.283 30.744 29.460 0.001 0.000 1.305 18 W HN 0.283 nan 8.180 nan 0.000 0.476 19 L N 4.553 125.884 121.223 0.180 0.000 2.283 19 L HA 0.365 4.705 4.340 -0.000 0.000 0.287 19 L C -0.016 176.861 176.870 0.011 0.000 1.073 19 L CA -0.271 54.604 54.840 0.057 0.000 0.822 19 L CB 0.256 42.298 42.059 -0.028 0.000 1.186 19 L HN 0.027 nan 8.230 nan 0.000 0.436 20 V N 2.315 122.260 119.914 0.052 0.000 2.448 20 V HA 0.574 4.694 4.120 -0.000 0.000 0.295 20 V C 0.772 176.875 176.094 0.015 0.000 1.025 20 V CA -0.923 61.410 62.300 0.054 0.000 0.859 20 V CB 1.583 33.492 31.823 0.144 0.000 0.988 20 V HN 0.803 nan 8.190 nan 0.000 0.431 21 G N 2.826 111.619 108.800 -0.011 0.000 2.343 21 G HA2 0.394 4.354 3.960 -0.000 0.000 0.254 21 G HA3 0.394 4.354 3.960 -0.000 0.000 0.254 21 G C 0.830 175.745 174.900 0.026 0.000 1.277 21 G CA 0.342 45.440 45.100 -0.003 0.000 0.909 21 G HN 1.109 nan 8.290 nan 0.000 0.502 22 A N 2.165 125.001 122.820 0.026 0.000 2.218 22 A HA 0.578 4.898 4.320 -0.000 0.000 0.209 22 A C 1.687 179.287 177.584 0.026 0.000 1.168 22 A CA 1.232 53.287 52.037 0.029 0.000 0.804 22 A CB -0.686 18.329 19.000 0.026 0.000 0.834 22 A HN 2.466 nan 8.150 nan 0.000 0.482 23 G N -0.500 108.317 108.800 0.029 0.000 2.828 23 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.463 23 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.463 23 G C -1.451 173.459 174.900 0.017 0.000 1.394 23 G CA -0.144 44.972 45.100 0.026 0.000 0.862 23 G HN 0.171 nan 8.290 nan 0.000 0.540 24 P HA 0.185 nan 4.420 nan 0.000 0.236 24 P C 1.306 178.583 177.300 -0.040 0.000 1.177 24 P CA 2.417 65.508 63.100 -0.015 0.000 0.773 24 P CB 0.441 32.111 31.700 -0.050 0.000 0.878 25 G N -0.618 108.149 108.800 -0.054 0.000 4.314 25 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.131 25 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.131 25 G C -0.753 174.122 174.900 -0.041 0.000 1.870 25 G CA -0.171 44.900 45.100 -0.048 0.000 0.933 25 G HN 0.246 nan 8.290 nan 0.000 0.294 26 D N 2.935 123.289 120.400 -0.077 0.000 2.570 26 D HA 0.237 4.877 4.640 -0.000 0.000 0.243 26 D C -0.893 175.417 176.300 0.017 0.000 1.171 26 D CA -1.079 52.911 54.000 -0.016 0.000 0.879 26 D CB 1.559 42.348 40.800 -0.018 0.000 1.143 26 D HN 0.053 nan 8.370 nan 0.000 0.511 27 P HA -0.040 nan 4.420 nan 0.000 0.219 27 P C 1.253 178.581 177.300 0.046 0.000 1.146 27 P CA 1.073 64.192 63.100 0.033 0.000 0.808 27 P CB 0.130 31.848 31.700 0.029 0.000 0.779 28 G N -0.813 108.028 108.800 0.069 0.000 2.535 28 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 28 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 28 G C 1.119 176.069 174.900 0.082 0.000 1.122 28 G CA 0.288 45.435 45.100 0.079 0.000 0.769 28 G HN 0.181 nan 8.290 nan 0.000 0.549 29 L N 0.038 121.307 121.223 0.075 0.000 2.567 29 L HA 0.374 4.714 4.340 -0.000 0.000 0.225 29 L C 0.895 177.796 176.870 0.052 0.000 1.119 29 L CA -0.552 54.330 54.840 0.070 0.000 0.871 29 L CB -0.683 41.403 42.059 0.045 0.000 1.036 29 L HN 0.038 nan 8.230 nan 0.000 0.459 30 L N 0.422 121.672 121.223 0.046 0.000 2.514 30 L HA 0.019 4.359 4.340 -0.000 0.000 0.280 30 L C 1.085 177.986 176.870 0.051 0.000 1.223 30 L CA 0.517 55.385 54.840 0.047 0.000 0.864 30 L CB 0.084 42.168 42.059 0.042 0.000 1.118 30 L HN 0.336 nan 8.230 nan 0.000 0.494 31 T N 0.628 115.220 114.554 0.063 0.000 2.904 31 T HA 0.275 4.625 4.350 -0.000 0.000 0.290 31 T C 1.481 176.220 174.700 0.066 0.000 1.018 31 T CA -0.939 61.200 62.100 0.066 0.000 1.075 31 T CB 0.935 69.859 68.868 0.094 0.000 0.986 31 T HN 0.300 nan 8.240 nan 0.000 0.523 32 L N 1.222 122.458 121.223 0.021 0.000 1.978 32 L HA -0.171 4.169 4.340 -0.000 0.000 0.218 32 L C 2.765 179.679 176.870 0.073 0.000 1.075 32 L CA 1.930 56.769 54.840 -0.001 0.000 0.767 32 L CB -1.528 40.492 42.059 -0.065 0.000 0.890 32 L HN 0.790 nan 8.230 nan 0.000 0.434 33 H N -0.769 118.374 119.070 0.122 0.000 2.321 33 H HA -0.190 4.366 4.556 -0.000 0.000 0.295 33 H C 2.096 177.556 175.328 0.220 0.000 1.102 33 H CA 1.712 57.874 56.048 0.189 0.000 1.266 33 H CB -0.493 29.347 29.762 0.129 0.000 1.363 33 H HN 0.407 nan 8.280 nan 0.000 0.492 34 A N 1.054 124.039 122.820 0.275 0.000 1.865 34 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 34 A C 2.773 180.436 177.584 0.132 0.000 1.191 34 A CA 2.234 54.386 52.037 0.192 0.000 0.623 34 A CB -1.059 18.016 19.000 0.125 0.000 0.826 34 A HN 0.468 nan 8.150 nan 0.000 0.444 35 A N 0.122 123.001 122.820 0.098 0.000 1.883 35 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 35 A C 1.999 179.616 177.584 0.056 0.000 1.186 35 A CA 2.374 54.445 52.037 0.057 0.000 0.624 35 A CB -0.891 18.130 19.000 0.036 0.000 0.822 35 A HN 0.602 nan 8.150 nan 0.000 0.444 36 N N 0.045 118.802 118.700 0.094 0.000 2.061 36 N HA -0.137 4.603 4.740 -0.000 0.000 0.193 36 N C 1.725 177.246 175.510 0.018 0.000 1.030 36 N CA 2.200 55.303 53.050 0.088 0.000 0.856 36 N CB -0.388 38.210 38.487 0.184 0.000 1.023 36 N HN 0.409 nan 8.380 nan 0.000 0.424 37 A N -0.109 122.731 122.820 0.033 0.000 1.897 37 A HA -0.000 4.320 4.320 -0.000 0.000 0.215 37 A C 2.035 179.549 177.584 -0.118 0.000 1.181 37 A CA 0.750 52.688 52.037 -0.165 0.000 0.620 37 A CB -0.779 18.186 19.000 -0.059 0.000 0.821 37 A HN 0.303 nan 8.150 nan 0.000 0.443 38 L N 0.322 121.530 121.223 -0.026 0.000 2.081 38 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 38 L C 2.490 179.333 176.870 -0.044 0.000 1.080 38 L CA 2.329 57.154 54.840 -0.025 0.000 0.754 38 L CB -0.755 41.305 42.059 0.001 0.000 0.893 38 L HN 0.615 nan 8.230 nan 0.000 0.433 39 R N -0.011 120.463 120.500 -0.044 0.000 2.300 39 R HA -0.024 4.316 4.340 -0.000 0.000 0.199 39 R C 0.970 177.235 176.300 -0.058 0.000 0.920 39 R CA 0.697 56.773 56.100 -0.040 0.000 1.046 39 R CB 0.172 30.459 30.300 -0.022 0.000 0.984 39 R HN 0.662 nan 8.270 nan 0.000 0.493 40 Q N -0.476 119.267 119.800 -0.095 0.000 2.110 40 Q HA 0.413 4.753 4.340 -0.000 0.000 0.232 40 Q C -0.661 175.255 176.000 -0.139 0.000 0.810 40 Q CA -0.393 55.344 55.803 -0.111 0.000 1.083 40 Q CB 1.268 29.932 28.738 -0.122 0.000 1.193 40 Q HN 0.155 nan 8.270 nan 0.000 0.471 41 A N 0.597 123.341 122.820 -0.126 0.000 2.310 41 A HA 0.333 4.653 4.320 -0.000 0.000 0.299 41 A C -0.059 177.481 177.584 -0.074 0.000 1.147 41 A CA -0.486 51.477 52.037 -0.124 0.000 0.818 41 A CB 0.703 19.636 19.000 -0.112 0.000 1.096 41 A HN 0.191 nan 8.150 nan 0.000 0.495 42 D N 0.286 120.648 120.400 -0.065 0.000 2.240 42 D HA 0.080 4.720 4.640 -0.000 0.000 0.206 42 D C 0.264 176.552 176.300 -0.021 0.000 0.963 42 D CA 1.337 55.314 54.000 -0.038 0.000 0.863 42 D CB 0.502 41.282 40.800 -0.033 0.000 0.973 42 D HN 0.286 nan 8.370 nan 0.000 0.501 43 V N 0.674 120.576 119.914 -0.019 0.000 2.760 43 V HA 0.453 4.573 4.120 -0.000 0.000 0.309 43 V C -1.604 174.493 176.094 0.006 0.000 1.077 43 V CA -0.762 61.539 62.300 0.002 0.000 0.910 43 V CB 2.248 34.075 31.823 0.007 0.000 1.008 43 V HN -0.144 nan 8.190 nan 0.000 0.424 44 I N 6.377 126.967 120.570 0.034 0.000 2.411 44 I HA 0.421 4.591 4.170 -0.000 0.000 0.284 44 I C -0.556 175.624 176.117 0.106 0.000 1.012 44 I CA -0.664 60.668 61.300 0.053 0.000 1.119 44 I CB 2.072 40.098 38.000 0.042 0.000 1.261 44 I HN 0.352 nan 8.210 nan 0.000 0.448 45 V N 6.756 126.709 119.914 0.064 0.000 2.270 45 V HA 0.198 4.318 4.120 -0.000 0.000 0.263 45 V C 0.150 176.237 176.094 -0.012 0.000 1.066 45 V CA -0.555 61.754 62.300 0.015 0.000 0.857 45 V CB -0.222 31.589 31.823 -0.020 0.000 1.099 45 V HN 0.623 nan 8.190 nan 0.000 0.476 46 H N 2.433 121.450 119.070 -0.088 0.000 2.496 46 H HA 0.680 5.236 4.556 -0.000 0.000 0.342 46 H C -0.705 174.466 175.328 -0.261 0.000 1.170 46 H CA -0.965 55.005 56.048 -0.130 0.000 1.274 46 H CB 2.032 31.733 29.762 -0.102 0.000 1.538 46 H HN 0.582 nan 8.280 nan 0.000 0.542 47 D N 1.100 121.346 120.400 -0.258 0.000 2.589 47 D HA 0.374 5.014 4.640 -0.000 0.000 0.268 47 D C 1.430 177.479 176.300 -0.418 0.000 1.182 47 D CA -0.207 53.552 54.000 -0.402 0.000 1.087 47 D CB -0.030 40.645 40.800 -0.208 0.000 1.186 47 D HN 0.607 nan 8.370 nan 0.000 0.620 48 A N -0.196 122.441 122.820 -0.305 0.000 2.292 48 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 48 A C 1.799 179.381 177.584 -0.004 0.000 1.339 48 A CA 2.766 54.717 52.037 -0.143 0.000 0.895 48 A CB -1.643 17.346 19.000 -0.018 0.000 0.795 48 A HN 0.710 nan 8.150 nan 0.000 0.529 49 L N -0.911 120.334 121.223 0.036 0.000 2.805 49 L HA 0.349 4.689 4.340 -0.000 0.000 0.237 49 L C 0.482 177.391 176.870 0.065 0.000 1.252 49 L CA -0.174 54.711 54.840 0.075 0.000 1.064 49 L CB -1.914 40.183 42.059 0.064 0.000 1.361 49 L HN 0.136 nan 8.230 nan 0.000 0.474 50 V N 1.454 121.407 119.914 0.066 0.000 3.287 50 V HA -0.033 4.087 4.120 -0.000 0.000 0.306 50 V C 0.907 177.029 176.094 0.046 0.000 1.103 50 V CA 0.148 62.481 62.300 0.054 0.000 1.159 50 V CB 0.895 32.757 31.823 0.065 0.000 1.036 50 V HN 0.581 nan 8.190 nan 0.000 0.487 51 N N 2.681 121.393 118.700 0.020 0.000 2.817 51 N HA 0.236 4.976 4.740 -0.000 0.000 0.234 51 N C 1.155 176.663 175.510 -0.004 0.000 1.066 51 N CA 0.515 53.573 53.050 0.013 0.000 0.926 51 N CB 1.209 39.702 38.487 0.010 0.000 1.176 51 N HN 0.850 nan 8.380 nan 0.000 0.506 52 E N 1.939 122.134 120.200 -0.008 0.000 2.368 52 E HA -0.302 4.048 4.350 -0.000 0.000 0.222 52 E C 1.044 177.630 176.600 -0.025 0.000 1.099 52 E CA 2.180 58.563 56.400 -0.029 0.000 0.885 52 E CB -0.782 28.910 29.700 -0.013 0.000 0.754 52 E HN 0.672 nan 8.360 nan 0.000 0.466 53 D N -0.107 120.288 120.400 -0.009 0.000 2.158 53 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 53 D C 2.398 178.693 176.300 -0.007 0.000 0.995 53 D CA 2.250 56.248 54.000 -0.003 0.000 0.846 53 D CB -0.781 40.023 40.800 0.007 0.000 0.941 53 D HN 0.870 nan 8.370 nan 0.000 0.456 54 C N 0.169 119.462 119.300 -0.011 0.000 2.485 54 C HA 0.171 4.631 4.460 -0.000 0.000 0.277 54 C C 2.822 177.797 174.990 -0.024 0.000 1.376 54 C CA -0.458 58.554 59.018 -0.009 0.000 1.759 54 C CB -1.423 26.316 27.740 -0.001 0.000 1.970 54 C HN 0.194 nan 8.230 nan 0.000 0.509 55 L N 0.958 122.152 121.223 -0.048 0.000 2.265 55 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 55 L C 2.817 179.660 176.870 -0.045 0.000 1.117 55 L CA 1.276 56.075 54.840 -0.069 0.000 0.782 55 L CB -0.647 41.335 42.059 -0.128 0.000 0.914 55 L HN 0.420 nan 8.230 nan 0.000 0.441 56 K N 0.377 120.758 120.400 -0.030 0.000 2.209 56 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 56 K C 1.823 178.412 176.600 -0.017 0.000 1.048 56 K CA 1.077 57.352 56.287 -0.020 0.000 0.940 56 K CB -0.101 32.392 32.500 -0.012 0.000 0.729 56 K HN 0.340 nan 8.250 nan 0.000 0.451 57 L N 0.578 121.792 121.223 -0.016 0.000 2.610 57 L HA 0.056 4.396 4.340 -0.000 0.000 0.232 57 L C 0.825 177.685 176.870 -0.018 0.000 1.149 57 L CA -0.393 54.439 54.840 -0.013 0.000 0.872 57 L CB -0.173 41.882 42.059 -0.007 0.000 0.992 57 L HN -0.020 nan 8.230 nan 0.000 0.447 58 A N 1.260 124.067 122.820 -0.023 0.000 2.440 58 A HA 0.355 4.675 4.320 -0.000 0.000 0.251 58 A C 0.318 177.889 177.584 -0.022 0.000 1.089 58 A CA -0.450 51.572 52.037 -0.025 0.000 0.779 58 A CB 0.050 19.034 19.000 -0.027 0.000 1.022 58 A HN 0.447 nan 8.150 nan 0.000 0.492 59 R N 3.229 123.715 120.500 -0.023 0.000 2.489 59 R HA 0.374 4.714 4.340 -0.000 0.000 0.287 59 R C -2.572 173.718 176.300 -0.016 0.000 1.053 59 R CA -1.088 55.000 56.100 -0.019 0.000 1.036 59 R CB -0.369 29.918 30.300 -0.022 0.000 0.966 59 R HN 0.434 nan 8.270 nan 0.000 0.432 60 P HA 0.028 nan 4.420 nan 0.000 0.265 60 P C 0.509 177.804 177.300 -0.009 0.000 1.193 60 P CA 0.752 63.847 63.100 -0.009 0.000 0.765 60 P CB 0.975 32.671 31.700 -0.007 0.000 0.823 61 G N 0.993 109.789 108.800 -0.006 0.000 2.218 61 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.216 61 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.216 61 G C 0.209 175.104 174.900 -0.008 0.000 0.994 61 G CA 0.030 45.126 45.100 -0.007 0.000 0.637 61 G HN 0.881 nan 8.290 nan 0.000 0.505 62 A N -0.205 122.610 122.820 -0.008 0.000 2.306 62 A HA 0.845 5.165 4.320 -0.000 0.000 0.314 62 A C -0.019 177.567 177.584 0.004 0.000 1.164 62 A CA 0.094 52.126 52.037 -0.007 0.000 0.822 62 A CB 1.951 20.943 19.000 -0.015 0.000 1.130 62 A HN 1.500 nan 8.150 nan 0.000 0.496 63 V N 3.870 123.792 119.914 0.013 0.000 2.513 63 V HA 0.576 4.696 4.120 -0.000 0.000 0.299 63 V C -0.763 175.362 176.094 0.052 0.000 1.035 63 V CA -0.727 61.590 62.300 0.029 0.000 0.889 63 V CB 1.344 33.183 31.823 0.028 0.000 0.988 63 V HN 0.706 nan 8.190 nan 0.000 0.440 64 L N 6.303 127.573 121.223 0.079 0.000 2.262 64 L HA 0.614 4.954 4.340 -0.000 0.000 0.288 64 L C 0.084 177.078 176.870 0.207 0.000 1.035 64 L CA -0.281 54.651 54.840 0.153 0.000 0.820 64 L CB 0.836 42.971 42.059 0.125 0.000 1.204 64 L HN 0.558 nan 8.230 nan 0.000 0.424 65 E N 2.511 122.818 120.200 0.178 0.000 2.216 65 E HA 0.325 4.675 4.350 -0.000 0.000 0.279 65 E C -1.113 175.490 176.600 0.006 0.000 0.997 65 E CA -0.635 55.835 56.400 0.117 0.000 0.817 65 E CB 2.050 31.779 29.700 0.049 0.000 1.096 65 E HN 0.343 nan 8.360 nan 0.000 0.393 66 F N 1.291 121.153 119.950 -0.147 0.000 2.375 66 F HA 0.372 4.899 4.527 -0.000 0.000 0.333 66 F C 0.648 176.304 175.800 -0.241 0.000 1.104 66 F CA 0.058 57.846 58.000 -0.354 0.000 1.149 66 F CB 1.162 40.085 39.000 -0.128 0.000 1.190 66 F HN 0.541 nan 8.300 nan 0.000 0.533 67 A N 3.341 125.852 122.820 -0.514 0.000 2.226 67 A HA 0.400 4.720 4.320 -0.000 0.000 0.207 67 A C 1.144 178.655 177.584 -0.122 0.000 1.293 67 A CA 0.535 52.429 52.037 -0.237 0.000 0.968 67 A CB -0.819 18.018 19.000 -0.273 0.000 1.044 67 A HN 0.868 nan 8.150 nan 0.000 0.493 68 G N 0.841 109.512 108.800 -0.216 0.000 2.580 68 G HA2 0.363 4.323 3.960 -0.000 0.000 0.225 68 G HA3 0.363 4.323 3.960 -0.000 0.000 0.225 68 G C 0.126 175.207 174.900 0.302 0.000 1.521 68 G CA 0.024 45.168 45.100 0.073 0.000 1.068 68 G HN 0.606 nan 8.290 nan 0.000 0.564 69 K N -0.688 119.894 120.400 0.303 0.000 2.138 69 K HA 0.631 4.951 4.320 -0.000 0.000 0.263 69 K C -0.685 175.969 176.600 0.091 0.000 0.965 69 K CA -0.727 55.661 56.287 0.168 0.000 0.868 69 K CB 2.274 34.834 32.500 0.100 0.000 1.083 69 K HN 0.249 nan 8.250 nan 0.000 0.443 70 R N 1.702 122.203 120.500 0.002 0.000 2.396 70 R HA 0.226 4.566 4.340 -0.000 0.000 0.292 70 R C 0.144 176.405 176.300 -0.065 0.000 1.240 70 R CA 0.540 56.577 56.100 -0.104 0.000 1.270 70 R CB 0.581 30.806 30.300 -0.124 0.000 1.108 70 R HN 1.140 nan 8.270 nan 0.000 0.573 71 G N 0.691 109.457 108.800 -0.057 0.000 4.165 71 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.211 71 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.211 71 G C 0.599 175.493 174.900 -0.011 0.000 1.469 71 G CA 0.075 45.155 45.100 -0.034 0.000 0.964 71 G HN 0.769 nan 8.290 nan 0.000 0.613 72 G N -1.446 107.353 108.800 -0.003 0.000 4.137 72 G HA2 0.494 4.454 3.960 -0.000 0.000 0.194 72 G HA3 0.494 4.454 3.960 -0.000 0.000 0.194 72 G C 1.373 176.281 174.900 0.013 0.000 0.891 72 G CA 1.645 46.751 45.100 0.009 0.000 0.946 72 G HN 1.634 nan 8.290 nan 0.000 0.332 73 K N 0.665 121.070 120.400 0.007 0.000 2.025 73 K HA 0.330 4.650 4.320 -0.000 0.000 0.207 73 K C -0.763 175.845 176.600 0.014 0.000 1.049 73 K CA 1.662 57.954 56.287 0.009 0.000 0.933 73 K CB -1.976 30.527 32.500 0.005 0.000 0.714 73 K HN 0.484 nan 8.250 nan 0.000 0.438 74 P HA 0.392 nan 4.420 nan 0.000 0.286 74 P C -1.250 176.069 177.300 0.031 0.000 1.321 74 P CA -0.221 62.890 63.100 0.019 0.000 0.790 74 P CB 1.517 33.225 31.700 0.014 0.000 0.897 75 S N 3.707 119.427 115.700 0.033 0.000 2.653 75 S HA 0.492 4.962 4.470 -0.000 0.000 0.272 75 S C -2.551 172.071 174.600 0.037 0.000 1.221 75 S CA -1.240 56.985 58.200 0.042 0.000 1.149 75 S CB 0.035 63.261 63.200 0.043 0.000 1.029 75 S HN 0.211 nan 8.310 nan 0.000 0.481 76 P HA 0.423 nan 4.420 nan 0.000 0.287 76 P C -0.536 176.775 177.300 0.019 0.000 1.281 76 P CA -0.677 62.438 63.100 0.026 0.000 0.781 76 P CB 0.592 32.308 31.700 0.026 0.000 0.903 77 K N 2.129 122.539 120.400 0.017 0.000 2.258 77 K HA 0.046 4.366 4.320 -0.000 0.000 0.264 77 K C 1.280 177.884 176.600 0.006 0.000 1.007 77 K CA -0.175 56.121 56.287 0.015 0.000 0.941 77 K CB 0.910 33.421 32.500 0.019 0.000 0.966 77 K HN 0.388 nan 8.250 nan 0.000 0.480 78 Q N 2.199 122.001 119.800 0.004 0.000 2.133 78 Q HA -0.236 4.104 4.340 -0.000 0.000 0.208 78 Q C 1.548 177.541 176.000 -0.011 0.000 0.991 78 Q CA 1.897 57.697 55.803 -0.006 0.000 0.867 78 Q CB -0.095 28.642 28.738 -0.003 0.000 0.911 78 Q HN 0.457 nan 8.270 nan 0.000 0.417 79 R N 0.603 121.100 120.500 -0.005 0.000 2.117 79 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 79 R C 1.359 177.647 176.300 -0.021 0.000 1.143 79 R CA 2.090 58.184 56.100 -0.009 0.000 0.968 79 R CB -0.708 29.594 30.300 0.003 0.000 0.863 79 R HN 0.454 nan 8.270 nan 0.000 0.444 80 D N -0.556 119.835 120.400 -0.016 0.000 2.149 80 D HA -0.065 4.575 4.640 -0.000 0.000 0.201 80 D C 1.984 178.266 176.300 -0.030 0.000 0.972 80 D CA 1.298 55.285 54.000 -0.020 0.000 0.835 80 D CB -0.084 40.711 40.800 -0.008 0.000 0.966 80 D HN 0.298 nan 8.370 nan 0.000 0.476 81 I N 1.111 121.664 120.570 -0.029 0.000 2.179 81 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 81 I C 2.435 178.525 176.117 -0.046 0.000 1.088 81 I CA 0.777 62.055 61.300 -0.036 0.000 1.357 81 I CB -0.254 37.724 38.000 -0.038 0.000 1.051 81 I HN -0.120 nan 8.210 nan 0.000 0.409 82 S N 1.176 116.846 115.700 -0.050 0.000 2.359 82 S HA -0.182 4.288 4.470 -0.000 0.000 0.222 82 S C 2.039 176.576 174.600 -0.105 0.000 1.038 82 S CA 1.432 59.591 58.200 -0.069 0.000 1.051 82 S CB -0.608 62.555 63.200 -0.063 0.000 0.944 82 S HN 0.337 nan 8.310 nan 0.000 0.433 83 L N 0.660 121.812 121.223 -0.118 0.000 2.129 83 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 83 L C 2.724 179.524 176.870 -0.117 0.000 1.087 83 L CA 1.241 55.981 54.840 -0.167 0.000 0.757 83 L CB -0.346 41.639 42.059 -0.124 0.000 0.896 83 L HN 0.205 nan 8.230 nan 0.000 0.434 84 R N 0.358 120.815 120.500 -0.072 0.000 2.075 84 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 84 R C 2.209 178.484 176.300 -0.042 0.000 1.126 84 R CA 1.236 57.308 56.100 -0.046 0.000 0.963 84 R CB -0.396 29.885 30.300 -0.031 0.000 0.858 84 R HN 0.219 nan 8.270 nan 0.000 0.435 85 L N -0.413 120.783 121.223 -0.044 0.000 2.013 85 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 85 L C 2.265 179.117 176.870 -0.031 0.000 1.073 85 L CA 1.493 56.317 54.840 -0.028 0.000 0.753 85 L CB -0.741 41.303 42.059 -0.025 0.000 0.890 85 L HN 0.077 nan 8.230 nan 0.000 0.432 86 V N -0.182 119.688 119.914 -0.073 0.000 2.255 86 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 86 V C 2.516 178.584 176.094 -0.045 0.000 1.051 86 V CA 2.102 64.352 62.300 -0.083 0.000 1.018 86 V CB -0.549 31.129 31.823 -0.242 0.000 0.641 86 V HN 0.496 nan 8.190 nan 0.000 0.445 87 E N -0.149 120.019 120.200 -0.053 0.000 2.070 87 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 87 E C 2.222 178.817 176.600 -0.007 0.000 1.004 87 E CA 1.662 58.047 56.400 -0.024 0.000 0.805 87 E CB -0.148 29.537 29.700 -0.026 0.000 0.744 87 E HN 0.563 nan 8.360 nan 0.000 0.451 88 L N 0.075 121.293 121.223 -0.008 0.000 2.046 88 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 88 L C 2.632 179.506 176.870 0.008 0.000 1.077 88 L CA 1.138 55.978 54.840 0.001 0.000 0.747 88 L CB -0.416 41.643 42.059 0.000 0.000 0.896 88 L HN 0.172 nan 8.230 nan 0.000 0.432 89 A N -0.101 122.727 122.820 0.014 0.000 1.930 89 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 89 A C 2.370 179.972 177.584 0.029 0.000 1.175 89 A CA 1.235 53.289 52.037 0.028 0.000 0.627 89 A CB -0.424 18.605 19.000 0.048 0.000 0.815 89 A HN 0.299 nan 8.150 nan 0.000 0.443 90 R N -0.607 119.909 120.500 0.027 0.000 2.189 90 R HA 0.011 4.351 4.340 -0.000 0.000 0.223 90 R C 1.986 178.299 176.300 0.021 0.000 1.092 90 R CA 0.866 56.984 56.100 0.029 0.000 0.989 90 R CB -0.273 30.046 30.300 0.032 0.000 0.876 90 R HN 0.482 nan 8.270 nan 0.000 0.457 91 A N -0.217 122.612 122.820 0.015 0.000 2.238 91 A HA 0.194 4.514 4.320 -0.000 0.000 0.208 91 A C 1.399 178.989 177.584 0.009 0.000 1.177 91 A CA 0.870 52.914 52.037 0.011 0.000 0.804 91 A CB -0.029 18.976 19.000 0.007 0.000 0.823 91 A HN 0.440 nan 8.150 nan 0.000 0.482 92 G N -0.843 107.964 108.800 0.012 0.000 2.176 92 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 92 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 92 G C 0.133 175.034 174.900 0.001 0.000 0.986 92 G CA 0.014 45.119 45.100 0.009 0.000 0.643 92 G HN 0.523 nan 8.290 nan 0.000 0.522 93 N N 0.675 119.375 118.700 -0.001 0.000 2.297 93 N HA 0.240 4.980 4.740 -0.000 0.000 0.232 93 N C 0.512 176.008 175.510 -0.023 0.000 1.311 93 N CA 0.418 53.461 53.050 -0.012 0.000 0.897 93 N CB 0.170 38.651 38.487 -0.010 0.000 1.137 93 N HN 0.582 nan 8.380 nan 0.000 0.449 94 R N 0.150 120.620 120.500 -0.050 0.000 2.239 94 R HA 0.420 4.760 4.340 -0.000 0.000 0.332 94 R C -0.913 175.330 176.300 -0.095 0.000 0.988 94 R CA -0.631 55.414 56.100 -0.091 0.000 0.859 94 R CB 0.265 30.477 30.300 -0.146 0.000 1.148 94 R HN 0.140 nan 8.270 nan 0.000 0.482 95 V N 4.531 124.409 119.914 -0.059 0.000 2.472 95 V HA 0.279 4.399 4.120 -0.000 0.000 0.290 95 V C -0.243 175.843 176.094 -0.014 0.000 1.037 95 V CA -0.946 61.341 62.300 -0.023 0.000 0.908 95 V CB 1.698 33.531 31.823 0.016 0.000 0.985 95 V HN 0.551 nan 8.190 nan 0.000 0.454 96 L N 5.607 126.828 121.223 -0.004 0.000 2.388 96 L HA 0.565 4.905 4.340 -0.000 0.000 0.267 96 L C -0.273 176.627 176.870 0.051 0.000 0.995 96 L CA -0.852 54.005 54.840 0.029 0.000 0.864 96 L CB 1.078 43.128 42.059 -0.014 0.000 1.216 96 L HN 0.744 nan 8.230 nan 0.000 0.430 97 R N 4.598 125.140 120.500 0.070 0.000 2.242 97 R HA 0.357 4.697 4.340 -0.000 0.000 0.334 97 R C -1.191 175.138 176.300 0.047 0.000 1.071 97 R CA 0.089 56.214 56.100 0.042 0.000 0.922 97 R CB 0.138 30.456 30.300 0.031 0.000 1.023 97 R HN 0.720 nan 8.270 nan 0.000 0.458 98 L N 5.771 127.018 121.223 0.041 0.000 2.262 98 L HA 0.409 4.749 4.340 -0.000 0.000 0.288 98 L C -0.666 176.219 176.870 0.024 0.000 1.035 98 L CA -0.496 54.372 54.840 0.047 0.000 0.820 98 L CB 0.704 42.805 42.059 0.069 0.000 1.204 98 L HN 0.692 nan 8.230 nan 0.000 0.424 99 K N 3.472 123.880 120.400 0.013 0.000 2.259 99 K HA 0.515 4.835 4.320 -0.000 0.000 0.252 99 K C 0.083 176.690 176.600 0.011 0.000 0.936 99 K CA -0.750 55.537 56.287 -0.001 0.000 0.810 99 K CB 1.844 34.338 32.500 -0.010 0.000 1.143 99 K HN 0.624 nan 8.250 nan 0.000 0.427 100 G N 0.869 109.678 108.800 0.016 0.000 2.432 100 G HA2 0.359 4.319 3.960 -0.000 0.000 0.239 100 G HA3 0.359 4.319 3.960 -0.000 0.000 0.239 100 G C 0.726 175.656 174.900 0.050 0.000 1.291 100 G CA 0.486 45.607 45.100 0.034 0.000 0.863 100 G HN 0.794 nan 8.290 nan 0.000 0.560 101 G N 2.074 110.908 108.800 0.056 0.000 2.561 101 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.289 101 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.289 101 G C 0.095 175.022 174.900 0.044 0.000 1.169 101 G CA 0.860 46.005 45.100 0.076 0.000 0.980 101 G HN 1.100 nan 8.290 nan 0.000 0.550 102 D N 0.827 121.251 120.400 0.040 0.000 2.185 102 D HA 0.654 5.294 4.640 -0.000 0.000 0.247 102 D C -1.141 175.130 176.300 -0.048 0.000 1.027 102 D CA -1.620 52.370 54.000 -0.018 0.000 0.861 102 D CB 1.894 42.685 40.800 -0.015 0.000 1.202 102 D HN 0.068 nan 8.370 nan 0.000 0.453 103 P HA -0.009 nan 4.420 nan 0.000 0.222 103 P C 0.302 177.610 177.300 0.012 0.000 1.147 103 P CA 1.031 64.034 63.100 -0.162 0.000 0.790 103 P CB 0.119 31.570 31.700 -0.415 0.000 0.780 104 F N -1.910 117.981 119.950 -0.098 0.000 2.654 104 F HA 0.180 4.707 4.527 -0.000 0.000 0.303 104 F C 0.206 175.845 175.800 -0.267 0.000 1.099 104 F CA -0.489 57.420 58.000 -0.152 0.000 1.270 104 F CB 0.943 39.865 39.000 -0.131 0.000 1.024 104 F HN -0.409 nan 8.300 nan 0.000 0.548 105 V N 1.228 121.074 119.914 -0.114 0.000 2.284 105 V HA 0.161 4.281 4.120 -0.000 0.000 0.274 105 V C -0.291 175.573 176.094 -0.384 0.000 1.023 105 V CA -0.938 61.112 62.300 -0.417 0.000 0.808 105 V CB -0.267 31.389 31.823 -0.279 0.000 1.035 105 V HN 0.381 nan 8.190 nan 0.000 0.445 106 F N 2.596 122.448 119.950 -0.164 0.000 2.970 106 F HA -0.239 4.288 4.527 0.000 0.000 0.251 106 F C 1.508 177.261 175.800 -0.078 0.000 0.993 106 F CA 0.729 58.645 58.000 -0.139 0.000 0.869 106 F CB -1.091 37.778 39.000 -0.218 0.000 0.762 106 F HN 0.566 nan 8.300 nan 0.000 0.817 107 G N -0.198 108.638 108.800 0.060 0.000 3.695 107 G HA2 0.257 4.217 3.960 -0.000 0.000 0.277 107 G HA3 0.257 4.217 3.960 -0.000 0.000 0.277 107 G C 0.759 175.689 174.900 0.050 0.000 1.001 107 G CA -0.184 44.949 45.100 0.054 0.000 0.837 107 G HN 0.327 nan 8.290 nan 0.000 0.492 108 R N -0.364 120.167 120.500 0.051 0.000 3.847 108 R HA -0.223 4.117 4.340 -0.000 0.000 0.304 108 R C 1.500 177.834 176.300 0.058 0.000 1.203 108 R CA 0.851 56.973 56.100 0.037 0.000 0.835 108 R CB -2.299 28.012 30.300 0.018 0.000 1.253 108 R HN 0.491 nan 8.270 nan 0.000 0.516 109 G N 0.517 109.401 108.800 0.139 0.000 2.408 109 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 109 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 109 G C 1.504 176.580 174.900 0.293 0.000 1.150 109 G CA 0.869 46.112 45.100 0.238 0.000 0.776 109 G HN 0.484 nan 8.290 nan 0.000 0.542 110 G N 0.464 109.336 108.800 0.120 0.000 2.402 110 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 110 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 110 G C 1.559 176.403 174.900 -0.092 0.000 1.162 110 G CA 1.009 46.024 45.100 -0.143 0.000 0.777 110 G HN 0.502 nan 8.290 nan 0.000 0.539 111 E N 0.244 120.411 120.200 -0.055 0.000 2.058 111 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 111 E C 2.441 179.007 176.600 -0.055 0.000 0.997 111 E CA 1.202 57.573 56.400 -0.048 0.000 0.801 111 E CB -0.072 29.613 29.700 -0.025 0.000 0.746 111 E HN 0.556 nan 8.360 nan 0.000 0.450 112 E N 0.242 120.415 120.200 -0.044 0.000 2.051 112 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 112 E C 2.037 178.543 176.600 -0.158 0.000 0.991 112 E CA 0.924 57.281 56.400 -0.071 0.000 0.799 112 E CB -0.115 29.559 29.700 -0.043 0.000 0.748 112 E HN 0.237 nan 8.360 nan 0.000 0.449 113 A N 0.987 123.681 122.820 -0.211 0.000 1.892 113 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 113 A C 2.103 179.426 177.584 -0.434 0.000 1.188 113 A CA 1.244 52.958 52.037 -0.538 0.000 0.631 113 A CB -0.642 18.103 19.000 -0.424 0.000 0.822 113 A HN 0.160 nan 8.150 nan 0.000 0.447 114 L N -0.046 121.048 121.223 -0.215 0.000 2.042 114 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 114 L C 2.734 179.566 176.870 -0.064 0.000 1.076 114 L CA 2.537 57.306 54.840 -0.118 0.000 0.749 114 L CB -1.374 40.638 42.059 -0.079 0.000 0.893 114 L HN 0.461 nan 8.230 nan 0.000 0.432 115 T N -0.831 113.692 114.554 -0.051 0.000 2.737 115 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 115 T C 1.896 176.630 174.700 0.058 0.000 1.038 115 T CA 0.887 63.006 62.100 0.032 0.000 1.144 115 T CB -0.267 68.596 68.868 -0.008 0.000 0.866 115 T HN 0.039 nan 8.240 nan 0.000 0.434 116 L N 1.146 122.336 121.223 -0.056 0.000 2.021 116 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 116 L C 2.674 179.577 176.870 0.055 0.000 1.074 116 L CA 1.349 56.173 54.840 -0.027 0.000 0.760 116 L CB -1.464 40.508 42.059 -0.145 0.000 0.889 116 L HN 0.162 nan 8.230 nan 0.000 0.433 117 V N 0.098 120.015 119.914 0.005 0.000 2.307 117 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 117 V C 2.411 178.544 176.094 0.065 0.000 1.045 117 V CA 1.750 64.097 62.300 0.078 0.000 1.024 117 V CB -0.801 31.067 31.823 0.073 0.000 0.651 117 V HN 0.615 nan 8.190 nan 0.000 0.449 118 E N -0.521 119.706 120.200 0.045 0.000 2.204 118 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 118 E C 1.705 178.246 176.600 -0.098 0.000 0.990 118 E CA 1.455 57.842 56.400 -0.022 0.000 0.821 118 E CB -0.353 29.321 29.700 -0.044 0.000 0.750 118 E HN 0.707 nan 8.360 nan 0.000 0.477 119 H N 0.556 119.631 119.070 0.008 0.000 2.551 119 H HA 0.148 4.704 4.556 -0.000 0.000 0.271 119 H C 0.008 175.354 175.328 0.029 0.000 0.984 119 H CA 0.411 56.468 56.048 0.015 0.000 1.164 119 H CB 0.397 30.165 29.762 0.010 0.000 1.437 119 H HN 0.241 nan 8.280 nan 0.000 0.550 120 Q N -0.145 119.728 119.800 0.121 0.000 2.487 120 Q HA -0.126 4.214 4.340 -0.000 0.000 0.279 120 Q C -0.610 175.462 176.000 0.120 0.000 1.228 120 Q CA 0.184 56.048 55.803 0.102 0.000 0.873 120 Q CB -1.974 26.803 28.738 0.066 0.000 1.260 120 Q HN 0.098 nan 8.270 nan 0.000 0.471 121 V N 1.463 121.464 119.914 0.145 0.000 2.406 121 V HA 0.296 4.416 4.120 -0.000 0.000 0.272 121 V C -1.681 174.545 176.094 0.220 0.000 1.043 121 V CA -1.408 60.983 62.300 0.151 0.000 0.915 121 V CB 1.083 32.983 31.823 0.129 0.000 0.988 121 V HN 0.063 nan 8.190 nan 0.000 0.466 122 P HA 0.323 nan 4.420 nan 0.000 0.271 122 P C -0.827 176.638 177.300 0.276 0.000 1.216 122 P CA 0.071 63.281 63.100 0.184 0.000 0.776 122 P CB 0.335 32.091 31.700 0.094 0.000 0.881 123 F N 0.105 120.083 119.950 0.047 0.000 2.675 123 F HA 0.823 5.350 4.527 0.000 0.000 0.324 123 F C -0.583 175.164 175.800 -0.089 0.000 1.106 123 F CA -1.498 56.527 58.000 0.041 0.000 0.970 123 F CB 1.891 40.914 39.000 0.038 0.000 1.385 123 F HN 0.172 nan 8.300 nan 0.000 0.489 124 R N 1.684 122.065 120.500 -0.198 0.000 2.725 124 R HA 0.641 4.981 4.340 -0.000 0.000 0.277 124 R C -2.043 174.083 176.300 -0.291 0.000 0.987 124 R CA -0.809 54.941 56.100 -0.584 0.000 0.901 124 R CB 1.931 31.453 30.300 -1.298 0.000 1.207 124 R HN 0.739 nan 8.270 nan 0.000 0.463 125 I N 4.005 124.395 120.570 -0.301 0.000 2.354 125 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 125 I C -0.410 175.498 176.117 -0.347 0.000 0.989 125 I CA -0.853 60.287 61.300 -0.266 0.000 1.188 125 I CB 1.642 39.471 38.000 -0.286 0.000 1.342 125 I HN 0.360 nan 8.210 nan 0.000 0.457 126 V N 8.870 128.622 119.914 -0.270 0.000 2.293 126 V HA 0.294 4.414 4.120 -0.000 0.000 0.275 126 V C -2.147 173.868 176.094 -0.132 0.000 1.021 126 V CA -1.679 60.507 62.300 -0.190 0.000 0.815 126 V CB 1.487 33.269 31.823 -0.068 0.000 1.025 126 V HN 0.571 nan 8.190 nan 0.000 0.448 127 P HA 0.260 nan 4.420 nan 0.000 0.268 127 P C 0.267 177.544 177.300 -0.039 0.000 1.208 127 P CA 0.445 63.481 63.100 -0.105 0.000 0.777 127 P CB 0.738 32.398 31.700 -0.067 0.000 0.875 128 G N 1.466 110.248 108.800 -0.030 0.000 2.714 128 G HA2 0.549 4.509 3.960 -0.000 0.000 0.292 128 G HA3 0.549 4.509 3.960 -0.000 0.000 0.292 128 G C -1.040 173.879 174.900 0.032 0.000 1.308 128 G CA -0.594 44.511 45.100 0.010 0.000 0.964 128 G HN 0.317 nan 8.290 nan 0.000 0.484 129 I N 1.191 121.791 120.570 0.049 0.000 2.533 129 I HA 0.179 4.349 4.170 -0.000 0.000 0.284 129 I C 1.124 177.295 176.117 0.090 0.000 1.109 129 I CA 0.076 61.419 61.300 0.072 0.000 1.412 129 I CB 0.650 38.693 38.000 0.071 0.000 1.396 129 I HN 0.293 nan 8.210 nan 0.000 0.543 130 T N 4.826 119.460 114.554 0.133 0.000 2.909 130 T HA 0.470 4.820 4.350 -0.000 0.000 0.286 130 T C 1.257 176.095 174.700 0.229 0.000 1.002 130 T CA -0.043 62.184 62.100 0.212 0.000 1.074 130 T CB 1.246 70.278 68.868 0.273 0.000 0.984 130 T HN 0.702 nan 8.240 nan 0.000 0.495 131 A N 3.405 126.372 122.820 0.245 0.000 1.933 131 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 131 A C 2.292 179.911 177.584 0.058 0.000 1.175 131 A CA 1.904 54.005 52.037 0.107 0.000 0.628 131 A CB -1.172 17.857 19.000 0.050 0.000 0.814 131 A HN 0.968 nan 8.150 nan 0.000 0.444 132 G N -0.965 107.919 108.800 0.140 0.000 2.598 132 G HA2 0.081 4.041 3.960 -0.000 0.000 0.215 132 G HA3 0.081 4.041 3.960 -0.000 0.000 0.215 132 G C 1.279 176.306 174.900 0.212 0.000 1.131 132 G CA 1.086 46.220 45.100 0.057 0.000 0.785 132 G HN 0.510 nan 8.290 nan 0.000 0.539 133 I N -0.569 120.188 120.570 0.312 0.000 3.393 133 I HA 0.209 4.379 4.170 -0.000 0.000 0.250 133 I C 2.859 179.098 176.117 0.203 0.000 1.122 133 I CA 0.658 62.122 61.300 0.273 0.000 1.484 133 I CB -0.301 37.881 38.000 0.303 0.000 1.468 133 I HN 0.061 nan 8.210 nan 0.000 0.461 134 G N 0.737 109.652 108.800 0.192 0.000 2.394 134 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.215 134 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.215 134 G C 1.676 176.700 174.900 0.208 0.000 1.165 134 G CA 0.860 46.084 45.100 0.206 0.000 0.784 134 G HN 0.463 nan 8.290 nan 0.000 0.535 135 G N 1.133 109.995 108.800 0.104 0.000 2.476 135 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 135 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 135 G C 1.781 176.751 174.900 0.117 0.000 1.164 135 G CA 0.833 45.964 45.100 0.051 0.000 0.768 135 G HN 0.412 nan 8.290 nan 0.000 0.560 136 L N 0.626 121.909 121.223 0.100 0.000 2.201 136 L HA -0.007 4.333 4.340 -0.000 0.000 0.212 136 L C 3.368 180.339 176.870 0.168 0.000 1.105 136 L CA 0.715 55.608 54.840 0.089 0.000 0.775 136 L CB -0.344 41.736 42.059 0.035 0.000 0.913 136 L HN 0.332 nan 8.230 nan 0.000 0.440 137 A N -0.644 122.325 122.820 0.249 0.000 1.933 137 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 137 A C 1.918 179.782 177.584 0.467 0.000 1.175 137 A CA 1.282 53.514 52.037 0.325 0.000 0.628 137 A CB -0.742 18.452 19.000 0.323 0.000 0.814 137 A HN 0.363 nan 8.150 nan 0.000 0.444 138 Y N -0.511 119.934 120.300 0.242 0.000 2.574 138 Y HA 0.097 4.647 4.550 -0.000 0.000 0.294 138 Y C 2.266 178.122 175.900 -0.075 0.000 1.142 138 Y CA 0.383 58.566 58.100 0.140 0.000 1.314 138 Y CB -0.205 38.302 38.460 0.079 0.000 0.991 138 Y HN 0.334 nan 8.280 nan 0.000 0.555 139 A N -1.295 121.598 122.820 0.121 0.000 2.465 139 A HA 0.522 4.842 4.320 -0.000 0.000 0.255 139 A C 1.802 179.395 177.584 0.015 0.000 1.274 139 A CA 0.459 52.503 52.037 0.011 0.000 0.920 139 A CB -0.648 18.366 19.000 0.023 0.000 1.033 139 A HN 0.448 nan 8.150 nan 0.000 0.516 140 G N -0.379 108.473 108.800 0.087 0.000 2.136 140 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.242 140 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.242 140 G C -0.025 174.921 174.900 0.078 0.000 0.989 140 G CA 0.395 45.562 45.100 0.111 0.000 0.682 140 G HN 0.532 nan 8.290 nan 0.000 0.522 141 I N 2.400 123.017 120.570 0.077 0.000 2.359 141 I HA 0.309 4.479 4.170 -0.000 0.000 0.284 141 I C -2.023 174.132 176.117 0.064 0.000 1.018 141 I CA -2.404 58.921 61.300 0.043 0.000 1.173 141 I CB 1.969 39.978 38.000 0.016 0.000 1.326 141 I HN -0.109 nan 8.210 nan 0.000 0.462 142 P HA 0.075 nan 4.420 nan 0.000 0.279 142 P C 0.677 178.026 177.300 0.081 0.000 1.239 142 P CA -0.155 62.997 63.100 0.087 0.000 0.789 142 P CB 2.229 33.986 31.700 0.096 0.000 0.933 143 V N 2.153 122.131 119.914 0.107 0.000 3.041 143 V HA -0.022 4.098 4.120 -0.000 0.000 0.260 143 V C 0.875 177.048 176.094 0.131 0.000 1.105 143 V CA 1.857 64.222 62.300 0.107 0.000 1.125 143 V CB -0.255 31.674 31.823 0.176 0.000 0.730 143 V HN 0.661 nan 8.190 nan 0.000 0.479 144 T N -0.643 113.999 114.554 0.147 0.000 2.952 144 T HA 0.469 4.819 4.350 -0.000 0.000 0.305 144 T C -1.479 173.349 174.700 0.213 0.000 1.064 144 T CA -0.347 61.848 62.100 0.158 0.000 1.008 144 T CB 1.527 70.483 68.868 0.146 0.000 1.078 144 T HN 0.337 nan 8.240 nan 0.000 0.459 145 H N 2.144 121.253 119.070 0.064 0.000 3.087 145 H HA 0.303 4.859 4.556 -0.000 0.000 0.348 145 H C 0.762 176.124 175.328 0.056 0.000 1.092 145 H CA -0.570 55.511 56.048 0.054 0.000 1.285 145 H CB 1.613 31.398 29.762 0.038 0.000 1.875 145 H HN 0.562 nan 8.280 nan 0.000 0.512 146 R N 1.594 121.911 120.500 -0.303 0.000 2.133 146 R HA -0.182 4.158 4.340 -0.000 0.000 0.247 146 R C 0.590 176.868 176.300 -0.037 0.000 1.151 146 R CA 2.418 58.457 56.100 -0.103 0.000 0.971 146 R CB 0.219 30.444 30.300 -0.124 0.000 0.866 146 R HN 0.626 nan 8.270 nan 0.000 0.447 147 E N -1.213 118.968 120.200 -0.030 0.000 2.463 147 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 147 E C 0.922 177.529 176.600 0.011 0.000 1.041 147 E CA -0.068 56.335 56.400 0.006 0.000 0.879 147 E CB 0.909 30.635 29.700 0.043 0.000 0.997 147 E HN 0.070 nan 8.360 nan 0.000 0.478 148 V N 0.525 120.458 119.914 0.032 0.000 2.908 148 V HA 0.135 4.255 4.120 -0.000 0.000 0.240 148 V C 0.179 176.248 176.094 -0.042 0.000 1.117 148 V CA 0.887 63.203 62.300 0.027 0.000 1.133 148 V CB -0.130 31.747 31.823 0.091 0.000 0.857 148 V HN 0.438 nan 8.190 nan 0.000 0.478 149 N N -2.063 116.598 118.700 -0.065 0.000 2.636 149 N HA 0.291 5.031 4.740 -0.000 0.000 0.261 149 N C -0.590 174.900 175.510 -0.033 0.000 1.195 149 N CA -0.614 52.387 53.050 -0.081 0.000 0.902 149 N CB 0.973 39.470 38.487 0.016 0.000 1.627 149 N HN 0.162 nan 8.380 nan 0.000 0.491 150 H N -0.140 118.956 119.070 0.043 0.000 2.755 150 H HA 0.545 5.101 4.556 -0.000 0.000 0.273 150 H C -0.402 174.954 175.328 0.046 0.000 1.055 150 H CA -0.333 55.737 56.048 0.037 0.000 1.191 150 H CB 1.023 30.800 29.762 0.026 0.000 1.536 150 H HN 0.670 nan 8.280 nan 0.000 0.529 151 A N 1.171 124.083 122.820 0.154 0.000 2.475 151 A HA 0.647 4.967 4.320 -0.000 0.000 0.301 151 A C -1.103 176.554 177.584 0.123 0.000 1.059 151 A CA -0.607 51.505 52.037 0.125 0.000 0.710 151 A CB 1.563 20.624 19.000 0.101 0.000 1.288 151 A HN 0.038 nan 8.150 nan 0.000 0.408 152 V N -0.127 119.882 119.914 0.158 0.000 2.876 152 V HA 0.787 4.907 4.120 -0.000 0.000 0.312 152 V C -0.199 176.044 176.094 0.247 0.000 1.085 152 V CA -0.624 61.789 62.300 0.187 0.000 0.945 152 V CB 1.857 33.866 31.823 0.309 0.000 1.017 152 V HN 0.867 nan 8.190 nan 0.000 0.428 153 T N 3.230 117.905 114.554 0.201 0.000 2.824 153 T HA 0.698 5.048 4.350 -0.000 0.000 0.282 153 T C -0.865 174.012 174.700 0.295 0.000 0.993 153 T CA -0.088 62.168 62.100 0.260 0.000 0.967 153 T CB 0.909 69.849 68.868 0.120 0.000 0.960 153 T HN 0.412 nan 8.240 nan 0.000 0.441 154 F N 4.531 124.579 119.950 0.164 0.000 2.421 154 F HA 0.691 5.218 4.527 -0.000 0.000 0.337 154 F C 0.231 176.236 175.800 0.341 0.000 1.105 154 F CA -1.133 57.053 58.000 0.310 0.000 1.049 154 F CB 1.300 40.523 39.000 0.373 0.000 1.139 154 F HN 0.199 nan 8.300 nan 0.000 0.479 155 L N 0.322 121.787 121.223 0.402 0.000 2.469 155 L HA 0.692 5.032 4.340 -0.000 0.000 0.256 155 L C -1.054 175.624 176.870 -0.321 0.000 1.006 155 L CA -0.705 54.191 54.840 0.093 0.000 0.832 155 L CB 1.825 43.863 42.059 -0.035 0.000 1.421 155 L HN 0.503 nan 8.230 nan 0.000 0.410 156 T N -0.046 114.081 114.554 -0.712 0.000 2.909 156 T HA 0.532 4.882 4.350 -0.000 0.000 0.289 156 T C 0.900 175.563 174.700 -0.062 0.000 1.005 156 T CA 0.129 61.926 62.100 -0.505 0.000 1.084 156 T CB 1.538 70.119 68.868 -0.478 0.000 0.975 156 T HN 0.912 nan 8.240 nan 0.000 0.509 157 G N -0.857 107.988 108.800 0.075 0.000 3.324 157 G HA2 0.066 4.026 3.960 -0.000 0.000 0.251 157 G HA3 0.066 4.026 3.960 -0.000 0.000 0.251 157 G C 0.319 175.382 174.900 0.270 0.000 1.072 157 G CA -0.287 44.944 45.100 0.218 0.000 0.787 157 G HN 0.858 nan 8.290 nan 0.000 0.537 158 H N 2.565 121.691 119.070 0.094 0.000 3.004 158 H HA 0.017 4.573 4.556 0.000 0.000 0.316 158 H C 0.443 175.878 175.328 0.177 0.000 1.014 158 H CA 0.914 57.029 56.048 0.111 0.000 1.454 158 H CB 0.518 30.309 29.762 0.049 0.000 1.472 158 H HN 0.559 nan 8.280 nan 0.000 0.571 159 D N 2.347 122.740 120.400 -0.011 0.000 2.686 159 D HA -0.215 4.425 4.640 -0.000 0.000 0.235 159 D C -0.628 175.698 176.300 0.043 0.000 1.160 159 D CA 0.699 54.738 54.000 0.066 0.000 0.645 159 D CB -1.546 39.236 40.800 -0.031 0.000 1.039 159 D HN 0.287 nan 8.370 nan 0.000 0.423 160 S N -0.786 114.941 115.700 0.045 0.000 2.468 160 S HA 0.466 4.936 4.470 -0.000 0.000 0.190 160 S C 0.209 174.626 174.600 -0.304 0.000 1.445 160 S CA 0.359 58.562 58.200 0.005 0.000 1.084 160 S CB 1.035 64.387 63.200 0.253 0.000 1.175 160 S HN 0.435 nan 8.310 nan 0.000 0.484 161 S N 3.200 118.678 115.700 -0.370 0.000 4.736 161 S HA 0.644 5.114 4.470 -0.000 0.000 0.170 161 S C 0.893 175.373 174.600 -0.200 0.000 1.074 161 S CA 0.908 58.881 58.200 -0.379 0.000 1.250 161 S CB -0.143 62.699 63.200 -0.596 0.000 1.772 161 S HN 1.918 nan 8.310 nan 0.000 0.633 166 D N -0.576 119.857 120.400 0.055 0.000 2.893 166 D HA 0.683 5.323 4.640 -0.000 0.000 0.346 166 D C -1.619 174.719 176.300 0.064 0.000 1.402 166 D CA 0.007 54.045 54.000 0.065 0.000 0.815 166 D CB 1.057 41.911 40.800 0.089 0.000 1.403 166 D HN 0.692 nan 8.370 nan 0.000 0.484 167 R N 0.215 120.744 120.500 0.049 0.000 2.659 167 R HA 0.646 4.986 4.340 -0.000 0.000 0.290 167 R C -0.884 175.407 176.300 -0.016 0.000 1.253 167 R CA -0.326 55.795 56.100 0.034 0.000 1.010 167 R CB -0.618 29.699 30.300 0.029 0.000 1.236 167 R HN 0.527 nan 8.270 nan 0.000 0.413 168 I N -1.473 119.048 120.570 -0.082 0.000 3.170 168 I HA 0.623 4.793 4.170 -0.000 0.000 0.312 168 I C 0.144 176.106 176.117 -0.257 0.000 1.085 168 I CA -1.867 59.323 61.300 -0.184 0.000 0.999 168 I CB 2.373 40.206 38.000 -0.279 0.000 1.233 168 I HN 0.431 nan 8.210 nan 0.000 0.467 169 N N 1.201 119.752 118.700 -0.248 0.000 2.589 169 N HA 0.170 4.910 4.740 -0.000 0.000 0.232 169 N C -0.070 175.350 175.510 -0.150 0.000 1.015 169 N CA -0.273 52.707 53.050 -0.117 0.000 0.931 169 N CB 0.437 38.890 38.487 -0.057 0.000 1.150 169 N HN 0.773 nan 8.380 nan 0.000 0.512 170 W N 1.674 122.984 121.300 0.016 0.000 2.363 170 W HA -0.147 4.513 4.660 -0.000 0.000 0.296 170 W C 2.272 178.800 176.519 0.014 0.000 1.212 170 W CA 0.320 57.674 57.345 0.014 0.000 1.260 170 W CB 0.168 29.632 29.460 0.006 0.000 1.131 170 W HN 0.534 nan 8.180 nan 0.000 0.530 171 Q N 0.359 120.279 119.800 0.200 0.000 1.993 171 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 171 Q C 2.441 178.489 176.000 0.079 0.000 0.984 171 Q CA 2.397 58.274 55.803 0.122 0.000 0.837 171 Q CB -1.327 27.463 28.738 0.087 0.000 0.902 171 Q HN 0.216 nan 8.270 nan 0.000 0.423 172 G N 0.278 109.104 108.800 0.043 0.000 2.469 172 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 172 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 172 G C 1.512 176.422 174.900 0.017 0.000 1.150 172 G CA 1.099 46.211 45.100 0.019 0.000 0.763 172 G HN 0.419 nan 8.290 nan 0.000 0.561 173 I N 1.335 121.905 120.570 -0.001 0.000 2.252 173 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 173 I C 3.298 179.453 176.117 0.063 0.000 1.102 173 I CA 0.909 62.212 61.300 0.004 0.000 1.385 173 I CB -0.239 37.714 38.000 -0.079 0.000 1.064 173 I HN 0.236 nan 8.210 nan 0.000 0.414 174 A N -0.066 122.819 122.820 0.108 0.000 1.892 174 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 174 A C 2.420 180.044 177.584 0.066 0.000 1.188 174 A CA 2.504 54.604 52.037 0.105 0.000 0.631 174 A CB -0.738 18.334 19.000 0.120 0.000 0.822 174 A HN 0.405 nan 8.150 nan 0.000 0.447 175 S N -1.758 113.975 115.700 0.056 0.000 2.528 175 S HA 0.228 4.698 4.470 -0.000 0.000 0.219 175 S C 1.582 176.203 174.600 0.036 0.000 0.985 175 S CA 0.630 58.855 58.200 0.042 0.000 0.914 175 S CB 0.303 63.526 63.200 0.039 0.000 0.776 175 S HN 0.781 nan 8.310 nan 0.000 0.526 176 G N 0.067 108.889 108.800 0.037 0.000 2.727 176 G HA2 0.209 4.169 3.960 -0.000 0.000 0.207 176 G HA3 0.209 4.169 3.960 -0.000 0.000 0.207 176 G C 0.116 175.040 174.900 0.040 0.000 1.060 176 G CA -0.119 45.003 45.100 0.035 0.000 0.814 176 G HN 0.331 nan 8.290 nan 0.000 0.576 177 S N 1.656 117.381 115.700 0.042 0.000 2.532 177 S HA 0.398 4.868 4.470 -0.000 0.000 0.256 177 S C -1.981 172.643 174.600 0.040 0.000 1.298 177 S CA -0.819 57.410 58.200 0.048 0.000 1.166 177 S CB 2.108 65.338 63.200 0.050 0.000 1.022 177 S HN -0.027 nan 8.310 nan 0.000 0.480 178 P HA 0.002 nan 4.420 nan 0.000 0.225 178 P C -0.251 177.060 177.300 0.019 0.000 1.148 178 P CA 0.699 63.811 63.100 0.020 0.000 0.779 178 P CB 0.227 31.929 31.700 0.003 0.000 0.780 179 V N 1.474 121.403 119.914 0.025 0.000 2.482 179 V HA 0.245 4.365 4.120 -0.000 0.000 0.295 179 V C -0.280 175.810 176.094 -0.006 0.000 1.026 179 V CA -0.758 61.546 62.300 0.006 0.000 0.856 179 V CB 2.109 33.940 31.823 0.014 0.000 1.001 179 V HN -0.139 nan 8.190 nan 0.000 0.424 180 I N 5.165 125.718 120.570 -0.027 0.000 2.377 180 I HA 0.579 4.749 4.170 -0.000 0.000 0.293 180 I C -0.257 175.783 176.117 -0.129 0.000 0.987 180 I CA -0.827 60.450 61.300 -0.039 0.000 1.185 180 I CB 1.616 39.627 38.000 0.019 0.000 1.341 180 I HN 0.209 nan 8.210 nan 0.000 0.455 181 V N 7.003 126.788 119.914 -0.215 0.000 2.407 181 V HA 0.482 4.602 4.120 -0.000 0.000 0.291 181 V C 0.029 176.011 176.094 -0.186 0.000 1.018 181 V CA -0.465 61.624 62.300 -0.351 0.000 0.842 181 V CB 1.810 33.145 31.823 -0.812 0.000 0.996 181 V HN 0.642 nan 8.190 nan 0.000 0.426 182 M N 5.431 124.929 119.600 -0.171 0.000 2.253 182 M HA 0.579 5.059 4.480 -0.000 0.000 0.314 182 M C -1.467 174.772 176.300 -0.102 0.000 1.019 182 M CA -0.523 54.755 55.300 -0.038 0.000 0.932 182 M CB 1.985 34.581 32.600 -0.006 0.000 1.606 182 M HN 0.453 nan 8.290 nan 0.000 0.430 183 Y N 1.732 121.986 120.300 -0.078 0.000 2.376 183 Y HA 0.443 4.993 4.550 -0.000 0.000 0.325 183 Y C 0.944 176.799 175.900 -0.075 0.000 1.199 183 Y CA -0.524 57.539 58.100 -0.062 0.000 1.206 183 Y CB 1.312 39.721 38.460 -0.085 0.000 1.229 183 Y HN 0.742 nan 8.280 nan 0.000 0.480 184 M N 0.556 120.236 119.600 0.133 0.000 2.210 184 M HA -0.337 4.143 4.480 -0.000 0.000 0.198 184 M C 0.504 176.877 176.300 0.121 0.000 0.319 184 M CA 0.957 56.325 55.300 0.113 0.000 0.399 184 M CB -1.188 31.474 32.600 0.103 0.000 1.227 184 M HN 0.735 nan 8.290 nan 0.000 0.931 185 A N -1.066 121.814 122.820 0.100 0.000 2.252 185 A HA 0.162 4.482 4.320 -0.000 0.000 0.213 185 A C 1.816 179.473 177.584 0.122 0.000 1.188 185 A CA 0.111 52.219 52.037 0.120 0.000 0.863 185 A CB 0.079 19.137 19.000 0.096 0.000 0.893 185 A HN 0.500 nan 8.150 nan 0.000 0.495 186 M N 0.879 120.546 119.600 0.112 0.000 2.073 186 M HA -0.200 4.280 4.480 -0.000 0.000 0.258 186 M C 2.053 178.383 176.300 0.051 0.000 1.070 186 M CA 2.306 57.681 55.300 0.125 0.000 1.103 186 M CB -1.226 31.430 32.600 0.094 0.000 1.321 186 M HN 0.653 nan 8.290 nan 0.000 0.405 187 K N -1.111 119.257 120.400 -0.052 0.000 2.442 187 K HA -0.163 4.157 4.320 -0.000 0.000 0.198 187 K C 0.857 177.395 176.600 -0.102 0.000 1.042 187 K CA 1.335 57.529 56.287 -0.154 0.000 0.958 187 K CB -0.008 32.314 32.500 -0.296 0.000 0.766 187 K HN 0.349 nan 8.250 nan 0.000 0.474 188 H N -0.519 118.567 119.070 0.028 0.000 2.785 188 H HA 0.143 4.699 4.556 -0.000 0.000 0.268 188 H C 0.855 176.179 175.328 -0.007 0.000 1.153 188 H CA -0.431 55.617 56.048 -0.001 0.000 1.111 188 H CB 0.450 30.211 29.762 -0.003 0.000 1.633 188 H HN 0.131 nan 8.280 nan 0.000 0.576 189 I N 0.838 121.493 120.570 0.141 0.000 2.264 189 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 189 I C 2.396 178.549 176.117 0.060 0.000 1.111 189 I CA 1.482 62.857 61.300 0.125 0.000 1.382 189 I CB -0.478 37.660 38.000 0.231 0.000 1.060 189 I HN 0.308 nan 8.210 nan 0.000 0.418 190 G N -0.189 108.636 108.800 0.041 0.000 2.476 190 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 190 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 190 G C 1.740 176.611 174.900 -0.049 0.000 1.164 190 G CA 0.896 45.996 45.100 0.001 0.000 0.768 190 G HN 0.592 nan 8.290 nan 0.000 0.560 191 A N 0.420 123.196 122.820 -0.075 0.000 1.930 191 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 191 A C 2.419 179.835 177.584 -0.279 0.000 1.175 191 A CA 1.164 53.103 52.037 -0.164 0.000 0.627 191 A CB -0.280 18.604 19.000 -0.192 0.000 0.815 191 A HN 0.388 nan 8.150 nan 0.000 0.443 192 I N -0.963 119.434 120.570 -0.287 0.000 2.202 192 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 192 I C 2.638 178.564 176.117 -0.318 0.000 1.091 192 I CA 1.671 62.680 61.300 -0.485 0.000 1.368 192 I CB -0.604 37.222 38.000 -0.291 0.000 1.058 192 I HN 0.226 nan 8.210 nan 0.000 0.410 193 T N 0.669 115.135 114.554 -0.147 0.000 2.708 193 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 193 T C 2.064 176.712 174.700 -0.086 0.000 1.037 193 T CA 1.545 63.601 62.100 -0.073 0.000 1.146 193 T CB -0.283 68.578 68.868 -0.012 0.000 0.865 193 T HN 0.471 nan 8.240 nan 0.000 0.435 194 A N 1.532 124.291 122.820 -0.102 0.000 1.903 194 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 194 A C 2.124 179.638 177.584 -0.115 0.000 1.191 194 A CA 2.477 54.457 52.037 -0.094 0.000 0.638 194 A CB -1.108 17.831 19.000 -0.101 0.000 0.823 194 A HN 0.583 nan 8.150 nan 0.000 0.451 195 N N -0.939 117.640 118.700 -0.201 0.000 2.043 195 N HA -0.138 4.602 4.740 -0.000 0.000 0.193 195 N C 1.568 177.019 175.510 -0.098 0.000 1.037 195 N CA 1.531 54.449 53.050 -0.220 0.000 0.851 195 N CB -0.217 37.964 38.487 -0.510 0.000 1.027 195 N HN 0.262 nan 8.380 nan 0.000 0.422 196 L N 0.982 122.154 121.223 -0.085 0.000 1.989 196 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 196 L C 2.023 178.901 176.870 0.014 0.000 1.071 196 L CA 1.398 56.250 54.840 0.019 0.000 0.749 196 L CB -1.046 41.035 42.059 0.036 0.000 0.890 196 L HN 0.328 nan 8.230 nan 0.000 0.431 197 I N -0.700 119.865 120.570 -0.009 0.000 2.151 197 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 197 I C 2.512 178.629 176.117 -0.001 0.000 1.080 197 I CA 1.450 62.748 61.300 -0.003 0.000 1.339 197 I CB -0.494 37.500 38.000 -0.010 0.000 1.039 197 I HN 0.242 nan 8.210 nan 0.000 0.409 198 A N 0.542 123.355 122.820 -0.011 0.000 2.015 198 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 198 A C 2.320 179.912 177.584 0.013 0.000 1.163 198 A CA 1.604 53.638 52.037 -0.005 0.000 0.646 198 A CB -1.237 17.752 19.000 -0.019 0.000 0.806 198 A HN 0.486 nan 8.150 nan 0.000 0.448 199 G N -1.885 106.932 108.800 0.027 0.000 2.776 199 G HA2 0.330 4.290 3.960 -0.000 0.000 0.209 199 G HA3 0.330 4.290 3.960 -0.000 0.000 0.209 199 G C 1.085 176.009 174.900 0.040 0.000 1.145 199 G CA 0.625 45.754 45.100 0.048 0.000 0.791 199 G HN 1.649 nan 8.290 nan 0.000 0.530 200 G N -0.923 107.894 108.800 0.029 0.000 2.184 200 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.206 200 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.206 200 G C 0.479 175.393 174.900 0.024 0.000 0.995 200 G CA -0.476 44.638 45.100 0.024 0.000 0.651 200 G HN 0.395 nan 8.290 nan 0.000 0.511 201 R N 1.042 121.558 120.500 0.028 0.000 2.543 201 R HA 0.423 4.763 4.340 -0.000 0.000 0.277 201 R C 0.711 177.021 176.300 0.017 0.000 1.074 201 R CA 0.096 56.212 56.100 0.025 0.000 1.076 201 R CB 1.099 31.419 30.300 0.033 0.000 0.993 201 R HN 0.267 nan 8.270 nan 0.000 0.459 202 S N 3.663 119.372 115.700 0.015 0.000 2.537 202 S HA 0.122 4.592 4.470 -0.000 0.000 0.286 202 S C -2.055 172.551 174.600 0.011 0.000 1.299 202 S CA -1.083 57.123 58.200 0.011 0.000 1.067 202 S CB 0.346 63.553 63.200 0.010 0.000 0.864 202 S HN 0.250 nan 8.310 nan 0.000 0.494 203 P HA 0.100 nan 4.420 nan 0.000 0.268 203 P C 0.149 177.455 177.300 0.010 0.000 1.208 203 P CA 0.805 63.910 63.100 0.008 0.000 0.777 203 P CB 0.209 31.912 31.700 0.005 0.000 0.875 204 D N -1.162 119.246 120.400 0.013 0.000 3.059 204 D HA -0.260 4.380 4.640 -0.000 0.000 0.220 204 D C -0.180 176.128 176.300 0.013 0.000 1.169 204 D CA 1.275 55.283 54.000 0.014 0.000 0.902 204 D CB -2.202 38.604 40.800 0.010 0.000 1.116 204 D HN 0.596 nan 8.370 nan 0.000 0.417 205 E N 0.480 120.688 120.200 0.013 0.000 2.360 205 E HA 0.323 4.673 4.350 -0.000 0.000 0.269 205 E C -2.137 174.470 176.600 0.012 0.000 1.022 205 E CA -1.737 54.669 56.400 0.011 0.000 0.887 205 E CB 0.667 30.373 29.700 0.011 0.000 0.990 205 E HN 0.067 nan 8.360 nan 0.000 0.426 206 P HA -0.060 nan 4.420 nan 0.000 0.264 206 P C -1.127 176.174 177.300 0.001 0.000 1.183 206 P CA 0.105 63.210 63.100 0.009 0.000 0.763 206 P CB 0.687 32.388 31.700 0.002 0.000 0.807 207 V N 2.560 122.482 119.914 0.013 0.000 2.789 207 V HA 0.755 4.875 4.120 -0.000 0.000 0.311 207 V C -0.109 175.990 176.094 0.009 0.000 1.073 207 V CA -0.725 61.566 62.300 -0.016 0.000 0.921 207 V CB 2.091 33.925 31.823 0.019 0.000 1.009 207 V HN 0.670 nan 8.190 nan 0.000 0.426 208 A N 3.720 126.495 122.820 -0.076 0.000 2.401 208 A HA 0.934 5.254 4.320 -0.000 0.000 0.310 208 A C -1.409 176.099 177.584 -0.128 0.000 1.075 208 A CA -0.417 51.619 52.037 -0.001 0.000 0.746 208 A CB 1.218 20.215 19.000 -0.005 0.000 1.277 208 A HN 0.627 nan 8.150 nan 0.000 0.425 209 F N 1.218 121.151 119.950 -0.029 0.000 2.444 209 F HA 0.536 5.063 4.527 -0.000 0.000 0.342 209 F C -0.058 175.722 175.800 -0.034 0.000 1.121 209 F CA -0.610 57.369 58.000 -0.034 0.000 0.997 209 F CB 2.401 41.385 39.000 -0.027 0.000 1.130 209 F HN 0.254 nan 8.300 nan 0.000 0.454 210 V N 3.251 123.223 119.914 0.096 0.000 2.350 210 V HA 0.272 4.392 4.120 -0.000 0.000 0.285 210 V C -0.568 175.555 176.094 0.048 0.000 1.014 210 V CA -0.836 61.494 62.300 0.051 0.000 0.831 210 V CB 1.140 32.967 31.823 0.006 0.000 1.000 210 V HN 0.843 nan 8.190 nan 0.000 0.433 211 C N 4.955 124.286 119.300 0.052 0.000 2.330 211 C HA 0.378 4.838 4.460 -0.000 0.000 0.344 211 C C 1.087 176.087 174.990 0.017 0.000 1.273 211 C CA -0.830 58.210 59.018 0.037 0.000 1.879 211 C CB -0.056 27.705 27.740 0.035 0.000 2.376 211 C HN 0.982 nan 8.230 nan 0.000 0.534 212 N N 1.144 119.851 118.700 0.012 0.000 2.705 212 N HA -0.196 4.544 4.740 -0.000 0.000 0.255 212 N C 0.141 175.643 175.510 -0.012 0.000 1.008 212 N CA 0.924 53.975 53.050 0.001 0.000 0.742 212 N CB -0.688 37.802 38.487 0.005 0.000 0.906 212 N HN 0.988 nan 8.380 nan 0.000 0.541 213 A N 0.185 122.994 122.820 -0.018 0.000 2.584 213 A HA 0.361 4.681 4.320 -0.000 0.000 0.239 213 A C 1.485 179.005 177.584 -0.106 0.000 1.043 213 A CA 0.922 52.939 52.037 -0.034 0.000 0.756 213 A CB -0.070 18.913 19.000 -0.029 0.000 0.963 213 A HN 1.650 nan 8.150 nan 0.000 0.511 214 A N 1.623 124.356 122.820 -0.144 0.000 2.930 214 A HA 0.024 4.344 4.320 -0.000 0.000 0.273 214 A C 0.756 178.248 177.584 -0.153 0.000 1.435 214 A CA 1.644 53.456 52.037 -0.375 0.000 0.780 214 A CB -2.456 15.987 19.000 -0.928 0.000 1.034 214 A HN 2.839 nan 8.150 nan 0.000 0.562 215 T N -5.038 109.492 114.554 -0.041 0.000 2.901 215 T HA 0.735 5.085 4.350 -0.000 0.000 0.293 215 T C -1.870 172.839 174.700 0.016 0.000 1.084 215 T CA -1.195 60.901 62.100 -0.006 0.000 1.008 215 T CB 1.990 70.852 68.868 -0.010 0.000 1.170 215 T HN -0.104 nan 8.240 nan 0.000 0.509 216 P HA -0.005 nan 4.420 nan 0.000 0.226 216 P C 0.850 178.153 177.300 0.005 0.000 1.146 216 P CA 0.835 63.943 63.100 0.014 0.000 0.773 216 P CB -0.012 31.697 31.700 0.015 0.000 0.772 217 Q N -1.271 118.532 119.800 0.005 0.000 2.403 217 Q HA 0.034 4.374 4.340 -0.000 0.000 0.203 217 Q C 0.674 176.674 176.000 -0.000 0.000 0.932 217 Q CA 0.027 55.831 55.803 0.002 0.000 0.945 217 Q CB -0.397 28.344 28.738 0.005 0.000 1.045 217 Q HN 0.366 nan 8.270 nan 0.000 0.511 218 Q N 0.887 120.687 119.800 -0.001 0.000 2.436 218 Q HA 0.100 4.440 4.340 -0.000 0.000 0.326 218 Q C -1.017 174.980 176.000 -0.005 0.000 1.079 218 Q CA 0.124 55.926 55.803 -0.001 0.000 1.049 218 Q CB 0.284 29.023 28.738 0.000 0.000 1.047 218 Q HN 0.333 nan 8.270 nan 0.000 0.386 219 A N 3.994 126.816 122.820 0.002 0.000 2.371 219 A HA 0.691 5.011 4.320 -0.000 0.000 0.311 219 A C -1.313 176.280 177.584 0.016 0.000 1.068 219 A CA -0.656 51.382 52.037 0.002 0.000 0.744 219 A CB 1.774 20.774 19.000 -0.001 0.000 1.239 219 A HN 0.514 nan 8.150 nan 0.000 0.435 220 V N 2.343 122.265 119.914 0.013 0.000 2.604 220 V HA 0.646 4.766 4.120 -0.000 0.000 0.305 220 V C -0.898 175.219 176.094 0.039 0.000 1.043 220 V CA -0.546 61.774 62.300 0.034 0.000 0.888 220 V CB 1.531 33.363 31.823 0.016 0.000 0.995 220 V HN 0.944 nan 8.190 nan 0.000 0.429 221 L N 4.677 125.950 121.223 0.083 0.000 2.381 221 L HA 0.752 5.092 4.340 -0.000 0.000 0.274 221 L C -0.374 176.573 176.870 0.129 0.000 0.988 221 L CA -0.104 54.777 54.840 0.068 0.000 0.824 221 L CB 1.966 44.023 42.059 -0.004 0.000 1.263 221 L HN 0.847 nan 8.230 nan 0.000 0.410 222 E N 2.735 122.982 120.200 0.078 0.000 2.227 222 E HA 0.778 5.128 4.350 -0.000 0.000 0.268 222 E C -0.898 175.744 176.600 0.070 0.000 0.907 222 E CA -0.734 55.716 56.400 0.084 0.000 0.786 222 E CB 2.523 32.251 29.700 0.046 0.000 1.191 222 E HN 0.692 nan 8.360 nan 0.000 0.411 223 T N 0.229 114.833 114.554 0.083 0.000 2.676 223 T HA 0.328 4.678 4.350 -0.000 0.000 0.294 223 T C -1.503 173.242 174.700 0.075 0.000 1.647 223 T CA -0.167 61.981 62.100 0.081 0.000 0.992 223 T CB 1.464 70.403 68.868 0.118 0.000 1.951 223 T HN 0.525 nan 8.240 nan 0.000 0.446 224 T N 0.622 115.223 114.554 0.078 0.000 2.868 224 T HA 0.554 4.904 4.350 -0.000 0.000 0.306 224 T C 1.111 175.847 174.700 0.060 0.000 1.224 224 T CA -0.525 61.606 62.100 0.051 0.000 1.012 224 T CB 1.405 70.292 68.868 0.032 0.000 1.221 224 T HN 0.507 nan 8.240 nan 0.000 0.499 225 L N 1.445 122.691 121.223 0.039 0.000 2.012 225 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 225 L C 2.865 179.755 176.870 0.033 0.000 1.073 225 L CA 2.017 56.879 54.840 0.035 0.000 0.748 225 L CB -0.606 41.464 42.059 0.019 0.000 0.891 225 L HN 0.825 nan 8.230 nan 0.000 0.431 226 A N 0.219 123.052 122.820 0.022 0.000 1.877 226 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 226 A C 2.275 179.869 177.584 0.017 0.000 1.186 226 A CA 1.556 53.601 52.037 0.014 0.000 0.620 226 A CB -0.421 18.584 19.000 0.008 0.000 0.822 226 A HN 0.364 nan 8.150 nan 0.000 0.443 227 R N -0.390 120.123 120.500 0.023 0.000 2.297 227 R HA 0.280 4.620 4.340 -0.000 0.000 0.197 227 R C 2.165 178.479 176.300 0.023 0.000 0.943 227 R CA 0.542 56.651 56.100 0.015 0.000 1.038 227 R CB -0.307 30.000 30.300 0.011 0.000 0.957 227 R HN 0.493 nan 8.270 nan 0.000 0.484 228 A N 1.850 124.709 122.820 0.065 0.000 1.869 228 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 228 A C 2.111 179.707 177.584 0.021 0.000 1.203 228 A CA 1.818 53.932 52.037 0.128 0.000 0.638 228 A CB -0.450 18.702 19.000 0.253 0.000 0.831 228 A HN 0.293 nan 8.150 nan 0.000 0.450 229 E N 0.006 120.221 120.200 0.024 0.000 2.051 229 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 229 E C 2.287 178.852 176.600 -0.059 0.000 0.991 229 E CA 1.434 57.823 56.400 -0.018 0.000 0.799 229 E CB -0.393 29.308 29.700 0.002 0.000 0.748 229 E HN 0.476 nan 8.360 nan 0.000 0.449 230 A N 1.425 124.219 122.820 -0.042 0.000 1.902 230 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 230 A C 1.895 179.435 177.584 -0.073 0.000 1.181 230 A CA 1.874 53.882 52.037 -0.048 0.000 0.623 230 A CB -0.486 18.495 19.000 -0.031 0.000 0.818 230 A HN 0.216 nan 8.150 nan 0.000 0.443 231 D N -0.377 119.975 120.400 -0.082 0.000 2.178 231 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 231 D C 2.026 178.220 176.300 -0.177 0.000 0.974 231 D CA 1.171 55.109 54.000 -0.104 0.000 0.841 231 D CB -0.357 40.398 40.800 -0.074 0.000 0.953 231 D HN 0.214 nan 8.370 nan 0.000 0.478 232 V N 1.387 121.132 119.914 -0.283 0.000 2.358 232 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 232 V C 2.515 178.477 176.094 -0.220 0.000 1.047 232 V CA 1.739 63.806 62.300 -0.389 0.000 1.035 232 V CB -0.660 30.791 31.823 -0.618 0.000 0.658 232 V HN 0.179 nan 8.190 nan 0.000 0.452 233 A N -0.118 122.609 122.820 -0.154 0.000 1.902 233 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 233 A C 2.388 179.921 177.584 -0.084 0.000 1.181 233 A CA 2.010 53.987 52.037 -0.099 0.000 0.623 233 A CB -0.689 18.269 19.000 -0.071 0.000 0.818 233 A HN 0.566 nan 8.150 nan 0.000 0.443 234 A N -0.372 122.397 122.820 -0.085 0.000 1.969 234 A HA 0.269 4.589 4.320 -0.000 0.000 0.218 234 A C 2.333 179.877 177.584 -0.067 0.000 1.169 234 A CA 1.670 53.668 52.037 -0.065 0.000 0.635 234 A CB -0.742 18.224 19.000 -0.057 0.000 0.810 234 A HN 1.039 nan 8.150 nan 0.000 0.445 235 A N -1.420 121.346 122.820 -0.090 0.000 2.167 235 A HA 0.378 4.698 4.320 -0.000 0.000 0.214 235 A C 1.845 179.385 177.584 -0.073 0.000 1.151 235 A CA 1.215 53.202 52.037 -0.083 0.000 0.735 235 A CB -1.072 17.864 19.000 -0.106 0.000 0.802 235 A HN 1.852 nan 8.150 nan 0.000 0.467 236 G N -1.183 107.571 108.800 -0.076 0.000 2.249 236 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.273 236 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.273 236 G C -0.037 174.825 174.900 -0.064 0.000 1.036 236 G CA 0.346 45.409 45.100 -0.062 0.000 0.824 236 G HN 0.387 nan 8.290 nan 0.000 0.504 237 L N 0.244 121.411 121.223 -0.093 0.000 2.456 237 L HA 0.479 4.819 4.340 -0.000 0.000 0.272 237 L C 0.780 177.616 176.870 -0.056 0.000 1.189 237 L CA 0.667 55.456 54.840 -0.085 0.000 0.846 237 L CB 0.700 42.669 42.059 -0.150 0.000 1.111 237 L HN 0.404 nan 8.230 nan 0.000 0.475 238 E N 3.347 123.533 120.200 -0.022 0.000 2.392 238 E HA 0.482 4.832 4.350 -0.000 0.000 0.269 238 E C -2.392 174.220 176.600 0.020 0.000 0.924 238 E CA -1.904 54.495 56.400 -0.003 0.000 0.784 238 E CB 1.777 31.476 29.700 -0.001 0.000 1.292 238 E HN 0.368 nan 8.360 nan 0.000 0.447 239 P HA 0.158 nan 4.420 nan 0.000 0.272 239 P C -2.507 174.814 177.300 0.036 0.000 1.240 239 P CA -0.982 62.143 63.100 0.042 0.000 0.791 239 P CB -0.165 31.561 31.700 0.043 0.000 0.978 240 P HA 0.459 nan 4.420 nan 0.000 0.285 240 P C -1.477 175.845 177.300 0.036 0.000 1.259 240 P CA -0.317 62.809 63.100 0.042 0.000 0.794 240 P CB 1.077 32.803 31.700 0.044 0.000 0.940 241 A N 3.436 126.278 122.820 0.036 0.000 2.515 241 A HA 0.679 4.999 4.320 -0.000 0.000 0.298 241 A C -0.904 176.653 177.584 -0.045 0.000 1.059 241 A CA -0.703 51.354 52.037 0.033 0.000 0.698 241 A CB 1.263 20.338 19.000 0.126 0.000 1.289 241 A HN 0.397 nan 8.150 nan 0.000 0.404 242 I N 2.044 122.550 120.570 -0.106 0.000 2.392 242 I HA 0.411 4.581 4.170 -0.000 0.000 0.295 242 I C -0.238 175.731 176.117 -0.246 0.000 0.985 242 I CA -0.433 60.724 61.300 -0.239 0.000 1.221 242 I CB 1.375 39.198 38.000 -0.295 0.000 1.366 242 I HN 0.356 nan 8.210 nan 0.000 0.467 243 V N 6.647 126.361 119.914 -0.333 0.000 2.532 243 V HA 0.554 4.674 4.120 -0.000 0.000 0.295 243 V C -0.079 175.793 176.094 -0.370 0.000 1.041 243 V CA -0.806 61.178 62.300 -0.528 0.000 0.926 243 V CB 2.430 33.855 31.823 -0.663 0.000 0.992 243 V HN 0.522 nan 8.190 nan 0.000 0.457 244 V N 5.284 124.994 119.914 -0.340 0.000 2.686 244 V HA 0.694 4.814 4.120 -0.000 0.000 0.306 244 V C -0.844 175.146 176.094 -0.174 0.000 1.065 244 V CA -0.268 61.898 62.300 -0.224 0.000 0.894 244 V CB 2.274 33.991 31.823 -0.176 0.000 1.004 244 V HN 0.669 nan 8.190 nan 0.000 0.424 245 V N 6.298 126.141 119.914 -0.119 0.000 2.513 245 V HA 1.058 5.178 4.120 -0.000 0.000 0.299 245 V C 0.609 176.678 176.094 -0.042 0.000 1.035 245 V CA 0.505 62.763 62.300 -0.070 0.000 0.889 245 V CB 0.932 32.733 31.823 -0.037 0.000 0.988 245 V HN 1.626 nan 8.190 nan 0.000 0.440 246 G N 3.284 112.068 108.800 -0.026 0.000 2.347 246 G HA2 0.019 3.979 3.960 -0.000 0.000 0.477 246 G HA3 0.019 3.979 3.960 -0.000 0.000 0.477 246 G C -0.043 174.851 174.900 -0.011 0.000 1.349 246 G CA -0.385 44.708 45.100 -0.012 0.000 1.000 246 G HN 0.463 nan 8.290 nan 0.000 0.605 247 E N -0.262 119.937 120.200 -0.003 0.000 2.204 247 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 247 E C 2.922 179.515 176.600 -0.012 0.000 0.990 247 E CA 1.651 58.049 56.400 -0.003 0.000 0.821 247 E CB -0.397 29.305 29.700 0.004 0.000 0.750 247 E HN 1.064 nan 8.360 nan 0.000 0.477 248 V N -0.799 119.110 119.914 -0.009 0.000 2.527 248 V HA -0.243 3.877 4.120 -0.000 0.000 0.255 248 V C 2.403 178.478 176.094 -0.033 0.000 1.081 248 V CA 1.470 63.757 62.300 -0.023 0.000 1.092 248 V CB -1.292 30.531 31.823 -0.000 0.000 0.673 248 V HN -0.001 nan 8.190 nan 0.000 0.470 249 V N 0.633 120.532 119.914 -0.025 0.000 2.380 249 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 249 V C 2.956 179.039 176.094 -0.020 0.000 1.063 249 V CA 2.590 64.877 62.300 -0.022 0.000 1.055 249 V CB -0.933 30.878 31.823 -0.019 0.000 0.657 249 V HN 0.553 nan 8.190 nan 0.000 0.455 250 R N -0.512 119.975 120.500 -0.023 0.000 2.193 250 R HA -0.054 4.286 4.340 -0.000 0.000 0.229 250 R C 2.081 178.360 176.300 -0.036 0.000 1.110 250 R CA 0.981 57.067 56.100 -0.023 0.000 0.988 250 R CB -0.338 29.950 30.300 -0.020 0.000 0.871 250 R HN 0.450 nan 8.270 nan 0.000 0.458 251 L N 0.343 121.532 121.223 -0.058 0.000 2.465 251 L HA -0.076 4.264 4.340 -0.000 0.000 0.224 251 L C 2.596 179.446 176.870 -0.034 0.000 1.145 251 L CA 0.647 55.440 54.840 -0.078 0.000 0.834 251 L CB -0.337 41.634 42.059 -0.147 0.000 0.944 251 L HN 0.153 nan 8.230 nan 0.000 0.451 252 R N 1.159 121.648 120.500 -0.018 0.000 2.105 252 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 252 R C 2.243 178.541 176.300 -0.004 0.000 1.135 252 R CA 1.594 57.692 56.100 -0.004 0.000 0.967 252 R CB -0.287 30.011 30.300 -0.005 0.000 0.861 252 R HN 0.280 nan 8.270 nan 0.000 0.442 253 A N 0.133 122.948 122.820 -0.008 0.000 2.070 253 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 253 A C 2.201 179.786 177.584 0.001 0.000 1.159 253 A CA 1.571 53.605 52.037 -0.005 0.000 0.656 253 A CB -0.481 18.515 19.000 -0.005 0.000 0.800 253 A HN 0.592 nan 8.150 nan 0.000 0.453 254 A N -1.265 121.555 122.820 -0.000 0.000 2.014 254 A HA 0.446 4.766 4.320 -0.000 0.000 0.210 254 A C 1.538 179.141 177.584 0.030 0.000 1.188 254 A CA 0.637 52.678 52.037 0.008 0.000 0.731 254 A CB 0.012 19.007 19.000 -0.008 0.000 0.858 254 A HN 0.392 nan 8.150 nan 0.000 0.464 255 L N -0.259 120.988 121.223 0.041 0.000 2.959 255 L HA 0.199 4.539 4.340 -0.000 0.000 0.259 255 L C 0.023 176.989 176.870 0.161 0.000 1.185 255 L CA -0.171 54.728 54.840 0.099 0.000 0.998 255 L CB 0.375 42.486 42.059 0.086 0.000 1.337 255 L HN 0.115 nan 8.230 nan 0.000 0.555 256 D N 1.616 122.056 120.400 0.067 0.000 2.597 256 D HA -0.085 4.555 4.640 -0.000 0.000 0.228 256 D C 1.345 177.619 176.300 -0.042 0.000 1.120 256 D CA -0.220 53.765 54.000 -0.026 0.000 1.083 256 D CB 0.192 40.958 40.800 -0.056 0.000 1.116 256 D HN 0.318 nan 8.370 nan 0.000 0.487 257 W N 2.553 123.826 121.300 -0.045 0.000 2.358 257 W HA -0.144 4.516 4.660 -0.000 0.000 0.303 257 W C 1.368 177.853 176.519 -0.057 0.000 1.208 257 W CA 0.166 57.479 57.345 -0.055 0.000 1.274 257 W CB -1.079 28.336 29.460 -0.076 0.000 1.138 257 W HN 0.176 nan 8.180 nan 0.000 0.515 258 I N 1.936 121.896 120.570 -1.017 0.000 2.163 258 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 258 I C 2.912 178.830 176.117 -0.332 0.000 1.085 258 I CA 2.160 62.977 61.300 -0.805 0.000 1.347 258 I CB -1.454 35.957 38.000 -0.983 0.000 1.044 258 I HN 0.075 nan 8.210 nan 0.000 0.408 259 G N 0.682 109.324 108.800 -0.263 0.000 2.469 259 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 259 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 259 G C 1.856 176.713 174.900 -0.072 0.000 1.150 259 G CA 0.983 46.004 45.100 -0.131 0.000 0.763 259 G HN 0.520 nan 8.290 nan 0.000 0.561 260 A N 0.344 123.139 122.820 -0.042 0.000 1.948 260 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 260 A C 2.351 179.942 177.584 0.011 0.000 1.177 260 A CA 1.570 53.614 52.037 0.010 0.000 0.636 260 A CB -0.378 18.659 19.000 0.063 0.000 0.815 260 A HN 0.308 nan 8.150 nan 0.000 0.449 261 L N 0.228 121.452 121.223 0.002 0.000 2.042 261 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 261 L C 1.099 177.967 176.870 -0.003 0.000 1.076 261 L CA 1.894 56.740 54.840 0.010 0.000 0.749 261 L CB -0.999 41.059 42.059 -0.001 0.000 0.893 261 L HN 0.364 nan 8.230 nan 0.000 0.432 262 D N -0.937 119.450 120.400 -0.021 0.000 2.325 262 D HA 0.223 4.863 4.640 -0.000 0.000 0.234 262 D C 1.463 177.755 176.300 -0.013 0.000 1.122 262 D CA 0.883 54.872 54.000 -0.018 0.000 0.850 262 D CB 0.375 41.158 40.800 -0.028 0.000 0.921 262 D HN 0.444 nan 8.370 nan 0.000 0.513 263 G N 1.316 110.111 108.800 -0.007 0.000 2.184 263 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.206 263 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.206 263 G C 0.491 175.389 174.900 -0.003 0.000 0.995 263 G CA -0.564 44.535 45.100 -0.003 0.000 0.651 263 G HN 0.300 nan 8.290 nan 0.000 0.511 264 R N 1.259 121.755 120.500 -0.008 0.000 2.484 264 R HA 0.472 4.812 4.340 -0.000 0.000 0.293 264 R C 0.668 176.969 176.300 0.002 0.000 1.023 264 R CA 0.842 56.938 56.100 -0.007 0.000 1.037 264 R CB 0.173 30.464 30.300 -0.015 0.000 0.951 264 R HN 0.404 nan 8.270 nan 0.000 0.418 265 K N 6.394 126.795 120.400 0.003 0.000 2.219 265 K HA 0.189 4.509 4.320 -0.000 0.000 0.280 265 K C 0.217 176.822 176.600 0.008 0.000 1.104 265 K CA -0.252 56.039 56.287 0.007 0.000 0.925 265 K CB -0.043 32.460 32.500 0.005 0.000 1.261 265 K HN 0.553 nan 8.250 nan 0.000 0.445 266 L N 1.892 123.123 121.223 0.014 0.000 2.490 266 L HA 0.315 4.655 4.340 -0.000 0.000 0.274 266 L C 1.223 178.101 176.870 0.014 0.000 1.201 266 L CA -0.424 54.426 54.840 0.016 0.000 0.869 266 L CB 0.900 42.976 42.059 0.029 0.000 1.123 266 L HN 0.811 nan 8.230 nan 0.000 0.484 267 A N 3.064 125.890 122.820 0.010 0.000 2.246 267 A HA 0.779 5.099 4.320 -0.000 0.000 0.291 267 A C 0.024 177.614 177.584 0.010 0.000 1.103 267 A CA -0.089 51.953 52.037 0.009 0.000 0.844 267 A CB 0.774 19.777 19.000 0.004 0.000 1.136 267 A HN 0.801 nan 8.150 nan 0.000 0.500 268 A N -0.293 122.533 122.820 0.011 0.000 2.320 268 A HA 0.695 5.015 4.320 -0.000 0.000 0.334 268 A C -0.571 177.018 177.584 0.010 0.000 1.147 268 A CA -0.455 51.590 52.037 0.013 0.000 0.820 268 A CB 0.896 19.906 19.000 0.017 0.000 1.218 268 A HN 0.817 nan 8.150 nan 0.000 0.482 269 D N -0.397 120.010 120.400 0.012 0.000 2.610 269 D HA 0.650 5.290 4.640 -0.000 0.000 0.271 269 D C -2.240 174.070 176.300 0.016 0.000 1.174 269 D CA -0.367 53.635 54.000 0.004 0.000 0.949 269 D CB 1.305 42.094 40.800 -0.019 0.000 1.430 269 D HN 0.465 nan 8.370 nan 0.000 0.467 270 P HA 0.000 nan 4.420 nan 0.000 0.216 270 P CA 0.000 63.114 63.100 0.023 0.000 0.800 270 P CB 0.000 31.709 31.700 0.015 0.000 0.726