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 1g2o_1_B DATA FIRST_RESID 7 DATA SEQUENCE DPDELARRAA QVIADRTGIG EHDVAVVLGS GWLPAVAALG SPTTVLPQAE DATA SEQUENCE LPGFVPPTAA GHAGELLSVP IGAHRVLVLA GRIHAYEGHD LRYVVHPVRA DATA SEQUENCE ARAAGAQIMV LTNAAGGLRA DLQVGQPVLI SDHLNLTARS PLVGGEFVDL DATA SEQUENCE TDAYSPRLRE LARQSDPQLA EGVYAGLPGP HYETPAEIRM LQTLGADLVG DATA SEQUENCE MSTVHETIAA RAAGAEVLGV SLVTNLAAGI TGEPLSHAEV LAAGAASATR DATA SEQUENCE MGALLADVIA RF 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.253 176.300 -0.079 0.000 2.045 7 D CA 0.000 53.959 54.000 -0.069 0.000 0.868 7 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 8 P HA -0.066 nan 4.420 nan 0.000 0.215 8 P C 0.566 177.840 177.300 -0.043 0.000 1.153 8 P CA 0.983 64.027 63.100 -0.093 0.000 0.853 8 P CB 0.307 31.943 31.700 -0.106 0.000 0.788 9 D N -1.027 119.347 120.400 -0.043 0.000 2.144 9 D HA -0.177 4.463 4.640 0.001 0.000 0.199 9 D C 1.979 178.272 176.300 -0.011 0.000 0.984 9 D CA 0.913 54.896 54.000 -0.028 0.000 0.834 9 D CB -0.466 40.314 40.800 -0.033 0.000 0.955 9 D HN 0.183 nan 8.370 nan 0.000 0.465 10 E N 0.271 120.461 120.200 -0.016 0.000 2.072 10 E HA -0.129 4.222 4.350 0.001 0.000 0.191 10 E C 2.036 178.644 176.600 0.013 0.000 0.985 10 E CA 0.369 56.767 56.400 -0.005 0.000 0.801 10 E CB -0.156 29.536 29.700 -0.014 0.000 0.750 10 E HN 0.222 nan 8.360 nan 0.000 0.452 11 L N 0.933 122.160 121.223 0.007 0.000 2.083 11 L HA -0.069 4.271 4.340 0.001 0.000 0.209 11 L C 2.305 179.277 176.870 0.170 0.000 1.083 11 L CA 2.106 56.966 54.840 0.033 0.000 0.752 11 L CB -0.742 41.270 42.059 -0.079 0.000 0.899 11 L HN 0.102 nan 8.230 nan 0.000 0.433 12 A N -0.398 122.506 122.820 0.141 0.000 1.898 12 A HA -0.190 4.130 4.320 0.001 0.000 0.216 12 A C 2.400 180.020 177.584 0.060 0.000 1.181 12 A CA 1.642 53.735 52.037 0.093 0.000 0.620 12 A CB -0.499 18.498 19.000 -0.005 0.000 0.819 12 A HN 0.491 nan 8.150 nan 0.000 0.442 13 R N -0.697 119.828 120.500 0.042 0.000 2.081 13 R HA -0.091 4.250 4.340 0.001 0.000 0.235 13 R C 2.454 178.783 176.300 0.049 0.000 1.131 13 R CA 1.477 57.597 56.100 0.032 0.000 0.960 13 R CB -0.327 29.984 30.300 0.019 0.000 0.856 13 R HN 0.488 nan 8.270 nan 0.000 0.436 14 R N 0.490 121.027 120.500 0.062 0.000 2.083 14 R HA -0.106 4.234 4.340 0.001 0.000 0.237 14 R C 2.399 178.754 176.300 0.092 0.000 1.137 14 R CA 1.553 57.693 56.100 0.066 0.000 0.951 14 R CB -0.434 29.905 30.300 0.064 0.000 0.851 14 R HN 0.215 nan 8.270 nan 0.000 0.434 15 A N 1.162 124.072 122.820 0.150 0.000 1.902 15 A HA -0.124 4.196 4.320 0.001 0.000 0.217 15 A C 2.373 180.021 177.584 0.107 0.000 1.181 15 A CA 1.700 53.853 52.037 0.195 0.000 0.623 15 A CB -0.711 18.509 19.000 0.366 0.000 0.818 15 A HN 0.416 nan 8.150 nan 0.000 0.443 16 A N -1.041 121.823 122.820 0.075 0.000 1.940 16 A HA -0.205 4.115 4.320 0.001 0.000 0.219 16 A C 2.140 179.749 177.584 0.041 0.000 1.176 16 A CA 2.162 54.225 52.037 0.043 0.000 0.631 16 A CB -0.462 18.557 19.000 0.031 0.000 0.814 16 A HN 0.543 nan 8.150 nan 0.000 0.446 17 Q N -0.155 119.671 119.800 0.043 0.000 2.079 17 Q HA -0.072 4.268 4.340 0.001 0.000 0.200 17 Q C 1.848 177.867 176.000 0.032 0.000 0.974 17 Q CA 2.032 57.857 55.803 0.036 0.000 0.840 17 Q CB -0.541 28.216 28.738 0.032 0.000 0.898 17 Q HN 0.340 nan 8.270 nan 0.000 0.430 18 V N 0.399 120.333 119.914 0.033 0.000 2.427 18 V HA -0.225 3.896 4.120 0.001 0.000 0.248 18 V C 2.214 178.310 176.094 0.004 0.000 1.051 18 V CA 1.624 63.936 62.300 0.020 0.000 1.048 18 V CB -0.514 31.324 31.823 0.024 0.000 0.666 18 V HN 0.376 nan 8.190 nan 0.000 0.456 19 I N 0.481 121.050 120.570 -0.002 0.000 2.179 19 I HA -0.248 3.923 4.170 0.001 0.000 0.242 19 I C 2.692 178.824 176.117 0.024 0.000 1.088 19 I CA 1.518 62.801 61.300 -0.028 0.000 1.357 19 I CB -0.596 37.367 38.000 -0.063 0.000 1.051 19 I HN 0.298 nan 8.210 nan 0.000 0.409 20 A N 0.659 123.509 122.820 0.050 0.000 1.877 20 A HA -0.245 4.076 4.320 0.001 0.000 0.216 20 A C 1.944 179.558 177.584 0.049 0.000 1.186 20 A CA 2.167 54.248 52.037 0.074 0.000 0.620 20 A CB -0.610 18.426 19.000 0.060 0.000 0.822 20 A HN 0.358 nan 8.150 nan 0.000 0.443 21 D N -0.563 119.855 120.400 0.030 0.000 2.117 21 D HA -0.104 4.537 4.640 0.001 0.000 0.198 21 D C 2.130 178.440 176.300 0.017 0.000 0.982 21 D CA 0.904 54.916 54.000 0.021 0.000 0.828 21 D CB -0.327 40.482 40.800 0.015 0.000 0.967 21 D HN 0.256 nan 8.370 nan 0.000 0.464 22 R N 0.211 120.718 120.500 0.011 0.000 2.148 22 R HA -0.019 4.322 4.340 0.001 0.000 0.223 22 R C 2.128 178.436 176.300 0.013 0.000 1.088 22 R CA 1.288 57.389 56.100 0.002 0.000 0.985 22 R CB -0.749 29.540 30.300 -0.018 0.000 0.880 22 R HN 0.368 nan 8.270 nan 0.000 0.451 23 T N -4.025 110.551 114.554 0.036 0.000 3.037 23 T HA 0.182 4.532 4.350 0.001 0.000 0.251 23 T C 1.414 176.146 174.700 0.053 0.000 1.079 23 T CA 0.682 62.819 62.100 0.062 0.000 1.067 23 T CB 0.537 69.489 68.868 0.140 0.000 0.948 23 T HN 0.336 nan 8.240 nan 0.000 0.496 24 G N 1.725 110.550 108.800 0.042 0.000 2.168 24 G HA2 -0.186 3.775 3.960 0.001 0.000 0.263 24 G HA3 -0.186 3.775 3.960 0.001 0.000 0.263 24 G C -0.028 174.882 174.900 0.017 0.000 0.977 24 G CA 0.202 45.317 45.100 0.024 0.000 0.659 24 G HN 0.579 nan 8.290 nan 0.000 0.533 25 I N 1.468 122.058 120.570 0.034 0.000 2.330 25 I HA 0.424 4.594 4.170 0.001 0.000 0.289 25 I C 1.715 177.837 176.117 0.008 0.000 1.001 25 I CA -0.153 61.133 61.300 -0.024 0.000 1.193 25 I CB 0.427 38.344 38.000 -0.138 0.000 1.345 25 I HN 0.050 nan 8.210 nan 0.000 0.461 26 G N 5.169 113.962 108.800 -0.012 0.000 2.509 26 G HA2 -0.118 3.842 3.960 0.001 0.000 0.218 26 G HA3 -0.118 3.842 3.960 0.001 0.000 0.218 26 G C 0.527 175.443 174.900 0.026 0.000 1.124 26 G CA 0.408 45.515 45.100 0.012 0.000 0.776 26 G HN 0.695 nan 8.290 nan 0.000 0.547 27 E N -1.272 118.923 120.200 -0.008 0.000 2.378 27 E HA 0.356 4.706 4.350 0.001 0.000 0.283 27 E C -1.735 174.825 176.600 -0.067 0.000 0.979 27 E CA -0.768 55.650 56.400 0.030 0.000 0.795 27 E CB 1.025 30.734 29.700 0.014 0.000 1.221 27 E HN 0.218 nan 8.360 nan 0.000 0.428 28 H N 1.271 120.351 119.070 0.018 0.000 2.616 28 H HA 0.340 4.896 4.556 0.001 0.000 0.353 28 H C -0.235 175.111 175.328 0.029 0.000 1.170 28 H CA -0.325 55.739 56.048 0.027 0.000 1.212 28 H CB 1.614 31.388 29.762 0.019 0.000 1.653 28 H HN 0.454 nan 8.280 nan 0.000 0.537 29 D N 0.393 120.879 120.400 0.144 0.000 2.431 29 D HA 0.105 4.746 4.640 0.001 0.000 0.227 29 D C -0.235 176.089 176.300 0.040 0.000 1.030 29 D CA 0.628 54.682 54.000 0.090 0.000 0.897 29 D CB 1.210 42.094 40.800 0.139 0.000 1.058 29 D HN 0.063 nan 8.370 nan 0.000 0.500 30 V N 0.563 120.518 119.914 0.068 0.000 2.925 30 V HA 0.715 4.836 4.120 0.001 0.000 0.311 30 V C -0.920 175.208 176.094 0.056 0.000 1.104 30 V CA -1.110 61.213 62.300 0.038 0.000 0.954 30 V CB 2.216 34.073 31.823 0.058 0.000 1.022 30 V HN 0.134 nan 8.190 nan 0.000 0.427 31 A N 2.729 125.564 122.820 0.024 0.000 2.371 31 A HA 0.933 5.253 4.320 0.001 0.000 0.311 31 A C -1.285 176.301 177.584 0.003 0.000 1.068 31 A CA -0.601 51.440 52.037 0.006 0.000 0.744 31 A CB 1.923 20.911 19.000 -0.020 0.000 1.239 31 A HN 0.769 nan 8.150 nan 0.000 0.435 32 V N 2.482 122.394 119.914 -0.004 0.000 2.531 32 V HA 0.422 4.542 4.120 0.001 0.000 0.301 32 V C -0.551 175.514 176.094 -0.048 0.000 1.034 32 V CA -0.572 61.712 62.300 -0.026 0.000 0.865 32 V CB 1.724 33.542 31.823 -0.009 0.000 0.995 32 V HN 0.668 nan 8.190 nan 0.000 0.424 33 V N 6.322 126.183 119.914 -0.088 0.000 2.350 33 V HA 0.416 4.536 4.120 0.001 0.000 0.276 33 V C -0.032 175.965 176.094 -0.162 0.000 1.028 33 V CA -0.428 61.820 62.300 -0.086 0.000 0.860 33 V CB 1.454 33.228 31.823 -0.080 0.000 0.990 33 V HN 0.633 nan 8.190 nan 0.000 0.453 34 L N 5.221 126.380 121.223 -0.106 0.000 2.281 34 L HA 0.566 4.906 4.340 0.001 0.000 0.285 34 L C 1.104 177.914 176.870 -0.100 0.000 1.074 34 L CA 0.105 54.866 54.840 -0.132 0.000 0.817 34 L CB 0.895 42.970 42.059 0.027 0.000 1.168 34 L HN 0.760 nan 8.230 nan 0.000 0.434 35 G N 1.843 110.529 108.800 -0.191 0.000 2.543 35 G HA2 0.244 4.204 3.960 0.001 0.000 0.267 35 G HA3 0.244 4.204 3.960 0.001 0.000 0.267 35 G C -0.298 174.682 174.900 0.134 0.000 1.406 35 G CA -0.532 44.598 45.100 0.049 0.000 1.048 35 G HN 0.523 nan 8.290 nan 0.000 0.548 36 S N -0.619 115.266 115.700 0.309 0.000 2.544 36 S HA 0.380 4.851 4.470 0.001 0.000 0.290 36 S C 1.387 176.165 174.600 0.297 0.000 1.276 36 S CA 1.033 59.416 58.200 0.305 0.000 1.075 36 S CB 0.545 64.067 63.200 0.538 0.000 0.849 36 S HN 1.915 nan 8.310 nan 0.000 0.494 37 G N 2.839 111.717 108.800 0.130 0.000 2.253 37 G HA2 -0.257 3.703 3.960 0.001 0.000 0.251 37 G HA3 -0.257 3.703 3.960 0.001 0.000 0.251 37 G C 0.486 175.383 174.900 -0.005 0.000 0.998 37 G CA 0.210 45.328 45.100 0.031 0.000 0.621 37 G HN 0.726 nan 8.290 nan 0.000 0.524 38 W N 0.761 122.040 121.300 -0.034 0.000 3.139 38 W HA 0.541 5.201 4.660 0.000 0.000 0.260 38 W C 2.258 178.755 176.519 -0.035 0.000 1.312 38 W CA 0.332 57.662 57.345 -0.025 0.000 1.606 38 W CB -0.370 29.082 29.460 -0.013 0.000 1.118 38 W HN 0.336 nan 8.180 nan 0.000 0.675 39 L N 2.767 124.070 121.223 0.133 0.000 1.997 39 L HA -0.197 4.143 4.340 0.001 0.000 0.216 39 L C -0.260 176.648 176.870 0.062 0.000 1.074 39 L CA 1.822 56.705 54.840 0.072 0.000 0.763 39 L CB -1.339 40.738 42.059 0.030 0.000 0.890 39 L HN -0.176 nan 8.230 nan 0.000 0.434 40 P HA -0.067 nan 4.420 nan 0.000 0.239 40 P C 0.886 178.202 177.300 0.025 0.000 1.184 40 P CA 1.291 64.402 63.100 0.018 0.000 0.760 40 P CB -0.046 31.649 31.700 -0.010 0.000 0.884 41 A N -0.127 122.728 122.820 0.060 0.000 2.206 41 A HA 0.035 4.356 4.320 0.001 0.000 0.211 41 A C 2.190 179.828 177.584 0.089 0.000 1.158 41 A CA 0.458 52.543 52.037 0.080 0.000 0.761 41 A CB -1.194 17.910 19.000 0.174 0.000 0.801 41 A HN 0.031 nan 8.150 nan 0.000 0.473 42 V N 0.109 120.070 119.914 0.078 0.000 2.287 42 V HA -0.338 3.782 4.120 0.001 0.000 0.248 42 V C 3.076 179.196 176.094 0.044 0.000 1.053 42 V CA 2.064 64.401 62.300 0.062 0.000 1.027 42 V CB -1.287 30.566 31.823 0.049 0.000 0.646 42 V HN 0.617 nan 8.190 nan 0.000 0.447 43 A N 0.171 123.011 122.820 0.033 0.000 1.903 43 A HA -0.246 4.074 4.320 0.001 0.000 0.219 43 A C 2.391 179.989 177.584 0.023 0.000 1.191 43 A CA 2.499 54.550 52.037 0.024 0.000 0.638 43 A CB -0.930 18.080 19.000 0.016 0.000 0.823 43 A HN 0.664 nan 8.150 nan 0.000 0.451 44 A N -0.632 122.204 122.820 0.026 0.000 2.125 44 A HA 0.057 4.378 4.320 0.001 0.000 0.219 44 A C 2.017 179.616 177.584 0.026 0.000 1.156 44 A CA 1.272 53.322 52.037 0.023 0.000 0.671 44 A CB -0.569 18.445 19.000 0.023 0.000 0.794 44 A HN 0.514 nan 8.150 nan 0.000 0.459 45 L N -1.577 119.667 121.223 0.035 0.000 2.275 45 L HA 0.167 4.508 4.340 0.001 0.000 0.215 45 L C 1.374 178.261 176.870 0.028 0.000 1.119 45 L CA 0.635 55.496 54.840 0.035 0.000 0.790 45 L CB -0.736 41.349 42.059 0.044 0.000 0.919 45 L HN 0.621 nan 8.230 nan 0.000 0.443 46 G N -0.898 107.917 108.800 0.024 0.000 2.347 46 G HA2 -0.069 3.892 3.960 0.001 0.000 0.341 46 G HA3 -0.069 3.892 3.960 0.001 0.000 0.341 46 G C -0.844 174.068 174.900 0.020 0.000 1.287 46 G CA -0.299 44.813 45.100 0.020 0.000 0.984 46 G HN 0.063 nan 8.290 nan 0.000 0.526 47 S N 0.861 116.571 115.700 0.017 0.000 2.411 47 S HA 0.652 5.123 4.470 0.001 0.000 0.294 47 S C -2.301 172.311 174.600 0.020 0.000 1.115 47 S CA -1.004 57.205 58.200 0.016 0.000 1.071 47 S CB 1.272 64.478 63.200 0.011 0.000 0.967 47 S HN 0.533 nan 8.310 nan 0.000 0.488 48 P HA 0.169 nan 4.420 nan 0.000 0.268 48 P C 1.001 178.314 177.300 0.023 0.000 1.205 48 P CA -0.382 62.733 63.100 0.026 0.000 0.771 48 P CB 0.673 32.386 31.700 0.022 0.000 0.858 49 T N -2.089 112.482 114.554 0.030 0.000 3.037 49 T HA 0.143 4.494 4.350 0.001 0.000 0.251 49 T C 0.366 175.080 174.700 0.023 0.000 1.079 49 T CA 0.404 62.519 62.100 0.024 0.000 1.067 49 T CB -0.160 68.724 68.868 0.026 0.000 0.948 49 T HN 0.361 nan 8.240 nan 0.000 0.496 50 T N 1.236 115.806 114.554 0.026 0.000 3.041 50 T HA 0.598 4.949 4.350 0.001 0.000 0.321 50 T C -1.574 173.129 174.700 0.004 0.000 1.184 50 T CA -0.600 61.509 62.100 0.015 0.000 1.050 50 T CB 2.431 71.312 68.868 0.021 0.000 1.159 50 T HN 0.034 nan 8.240 nan 0.000 0.469 51 V N 4.492 124.402 119.914 -0.006 0.000 2.525 51 V HA 0.766 4.886 4.120 0.001 0.000 0.299 51 V C -1.085 174.994 176.094 -0.025 0.000 1.034 51 V CA -0.880 61.411 62.300 -0.014 0.000 0.863 51 V CB 1.305 33.125 31.823 -0.005 0.000 0.999 51 V HN 0.807 nan 8.190 nan 0.000 0.423 52 L N 3.478 124.673 121.223 -0.045 0.000 2.415 52 L HA 0.906 5.246 4.340 0.001 0.000 0.256 52 L C -3.104 173.723 176.870 -0.071 0.000 1.010 52 L CA -2.282 52.525 54.840 -0.055 0.000 0.826 52 L CB 1.568 43.585 42.059 -0.069 0.000 1.405 52 L HN 0.244 nan 8.230 nan 0.000 0.410 53 P HA 0.272 nan 4.420 nan 0.000 0.276 53 P C -0.120 177.114 177.300 -0.110 0.000 1.235 53 P CA -0.177 62.889 63.100 -0.057 0.000 0.772 53 P CB 0.851 32.533 31.700 -0.030 0.000 0.871 54 Q N 2.728 122.456 119.800 -0.119 0.000 2.135 54 Q HA -0.203 4.137 4.340 0.001 0.000 0.204 54 Q C 1.950 177.878 176.000 -0.121 0.000 0.981 54 Q CA 1.849 57.512 55.803 -0.234 0.000 0.856 54 Q CB -0.494 28.204 28.738 -0.065 0.000 0.902 54 Q HN 0.563 nan 8.270 nan 0.000 0.425 55 A N 1.128 123.940 122.820 -0.013 0.000 2.131 55 A HA -0.210 4.111 4.320 0.001 0.000 0.220 55 A C 1.468 179.058 177.584 0.011 0.000 1.158 55 A CA 1.269 53.323 52.037 0.028 0.000 0.665 55 A CB -0.249 18.764 19.000 0.021 0.000 0.795 55 A HN 0.343 nan 8.150 nan 0.000 0.460 56 E N -0.835 119.345 120.200 -0.032 0.000 2.489 56 E HA 0.196 4.546 4.350 0.001 0.000 0.193 56 E C -0.519 176.063 176.600 -0.029 0.000 1.057 56 E CA -0.234 56.150 56.400 -0.027 0.000 0.866 56 E CB 0.046 29.724 29.700 -0.037 0.000 0.916 56 E HN 0.562 nan 8.360 nan 0.000 0.500 57 L N 1.597 122.791 121.223 -0.048 0.000 2.322 57 L HA 0.376 4.716 4.340 0.001 0.000 0.279 57 L C -2.328 174.664 176.870 0.203 0.000 1.036 57 L CA -2.562 52.273 54.840 -0.009 0.000 0.807 57 L CB 0.908 42.780 42.059 -0.311 0.000 1.226 57 L HN -0.290 nan 8.230 nan 0.000 0.433 58 P HA 0.044 nan 4.420 nan 0.000 0.264 58 P C 0.792 178.257 177.300 0.276 0.000 1.193 58 P CA 0.714 63.931 63.100 0.194 0.000 0.763 58 P CB 0.737 32.522 31.700 0.141 0.000 0.810 59 G N 1.890 110.726 108.800 0.061 0.000 2.212 59 G HA2 -0.290 3.670 3.960 0.001 0.000 0.266 59 G HA3 -0.290 3.670 3.960 0.001 0.000 0.266 59 G C -0.000 174.842 174.900 -0.097 0.000 0.978 59 G CA -0.445 44.496 45.100 -0.264 0.000 0.632 59 G HN 0.418 nan 8.290 nan 0.000 0.537 60 F N 1.438 121.440 119.950 0.087 0.000 2.413 60 F HA 0.519 5.047 4.527 0.000 0.000 0.359 60 F C 0.915 176.709 175.800 -0.010 0.000 1.122 60 F CA -0.591 57.478 58.000 0.114 0.000 1.160 60 F CB 1.450 40.508 39.000 0.096 0.000 1.146 60 F HN -0.027 nan 8.300 nan 0.000 0.514 61 V N 6.938 126.861 119.914 0.015 0.000 2.508 61 V HA 0.157 4.277 4.120 0.001 0.000 0.281 61 V C -1.704 174.355 176.094 -0.058 0.000 1.041 61 V CA -1.618 60.585 62.300 -0.161 0.000 1.016 61 V CB 0.581 32.099 31.823 -0.509 0.000 0.984 61 V HN 0.493 nan 8.190 nan 0.000 0.478 62 P HA 0.206 nan 4.420 nan 0.000 0.267 62 P C -2.704 174.611 177.300 0.025 0.000 1.205 62 P CA -1.244 61.873 63.100 0.029 0.000 0.765 62 P CB 0.177 31.894 31.700 0.029 0.000 0.828 63 P HA 0.069 nan 4.420 nan 0.000 0.269 63 P C 0.885 178.246 177.300 0.100 0.000 1.215 63 P CA 0.334 63.481 63.100 0.079 0.000 0.780 63 P CB 0.326 32.111 31.700 0.142 0.000 0.898 64 T N -2.260 112.356 114.554 0.104 0.000 2.993 64 T HA 0.371 4.721 4.350 0.001 0.000 0.260 64 T C 0.724 175.494 174.700 0.118 0.000 0.939 64 T CA -0.111 62.054 62.100 0.109 0.000 0.886 64 T CB -0.201 68.728 68.868 0.102 0.000 1.209 64 T HN 0.390 nan 8.240 nan 0.000 0.518 65 A N 1.798 124.678 122.820 0.101 0.000 2.498 65 A HA 0.722 5.042 4.320 0.001 0.000 0.239 65 A C 0.883 178.634 177.584 0.278 0.000 1.068 65 A CA -0.098 51.998 52.037 0.100 0.000 0.766 65 A CB -0.461 18.506 19.000 -0.055 0.000 1.003 65 A HN 0.950 nan 8.150 nan 0.000 0.497 66 A N 1.331 124.329 122.820 0.298 0.000 2.546 66 A HA 0.481 4.802 4.320 0.001 0.000 0.243 66 A C 1.570 179.443 177.584 0.482 0.000 1.063 66 A CA 0.808 53.059 52.037 0.357 0.000 0.757 66 A CB -0.714 18.497 19.000 0.351 0.000 0.991 66 A HN 2.755 nan 8.150 nan 0.000 0.503 67 G N 1.539 110.516 108.800 0.295 0.000 2.176 67 G HA2 -0.162 3.798 3.960 0.001 0.000 0.232 67 G HA3 -0.162 3.798 3.960 0.001 0.000 0.232 67 G C 0.044 174.985 174.900 0.067 0.000 0.986 67 G CA 0.294 45.502 45.100 0.179 0.000 0.643 67 G HN 1.059 nan 8.290 nan 0.000 0.522 68 H N 0.229 119.406 119.070 0.179 0.000 2.638 68 H HA 0.549 5.105 4.556 0.001 0.000 0.303 68 H C 1.289 176.686 175.328 0.117 0.000 1.034 68 H CA 0.123 56.267 56.048 0.160 0.000 1.225 68 H CB 1.528 31.405 29.762 0.192 0.000 1.394 68 H HN 0.283 nan 8.280 nan 0.000 0.477 69 A N 2.879 125.780 122.820 0.135 0.000 1.972 69 A HA -0.012 4.308 4.320 0.001 0.000 0.219 69 A C 1.901 179.542 177.584 0.096 0.000 1.169 69 A CA 1.146 53.242 52.037 0.099 0.000 0.635 69 A CB -0.408 18.629 19.000 0.062 0.000 0.810 69 A HN 0.969 nan 8.150 nan 0.000 0.446 70 G N -0.592 108.276 108.800 0.113 0.000 2.225 70 G HA2 -0.205 3.755 3.960 0.001 0.000 0.264 70 G HA3 -0.205 3.755 3.960 0.001 0.000 0.264 70 G C -0.274 174.650 174.900 0.039 0.000 1.060 70 G CA 0.482 45.636 45.100 0.091 0.000 0.833 70 G HN 0.676 nan 8.290 nan 0.000 0.498 71 E N -1.318 118.897 120.200 0.026 0.000 2.299 71 E HA 0.742 5.092 4.350 0.001 0.000 0.265 71 E C -0.473 176.102 176.600 -0.041 0.000 0.911 71 E CA -1.061 55.330 56.400 -0.015 0.000 0.789 71 E CB 2.507 32.206 29.700 -0.002 0.000 1.246 71 E HN 0.249 nan 8.360 nan 0.000 0.427 72 L N 2.451 123.624 121.223 -0.084 0.000 2.376 72 L HA 0.434 4.775 4.340 0.001 0.000 0.275 72 L C -1.953 174.871 176.870 -0.077 0.000 0.987 72 L CA -0.745 54.030 54.840 -0.109 0.000 0.828 72 L CB 0.721 42.649 42.059 -0.218 0.000 1.249 72 L HN 0.379 nan 8.230 nan 0.000 0.409 73 L N 3.826 125.019 121.223 -0.049 0.000 2.365 73 L HA 0.546 4.886 4.340 0.001 0.000 0.273 73 L C -0.002 176.865 176.870 -0.006 0.000 1.000 73 L CA -0.226 54.603 54.840 -0.020 0.000 0.819 73 L CB 1.950 44.011 42.059 0.003 0.000 1.284 73 L HN 0.502 nan 8.230 nan 0.000 0.418 74 S N 2.032 117.752 115.700 0.033 0.000 2.422 74 S HA 0.807 5.277 4.470 0.001 0.000 0.308 74 S C -0.766 173.898 174.600 0.106 0.000 1.097 74 S CA -0.424 57.852 58.200 0.126 0.000 1.099 74 S CB 0.360 63.698 63.200 0.230 0.000 0.976 74 S HN 0.356 nan 8.310 nan 0.000 0.471 75 V N 7.706 127.687 119.914 0.111 0.000 2.638 75 V HA 0.587 4.707 4.120 0.001 0.000 0.306 75 V C -2.387 173.754 176.094 0.078 0.000 1.052 75 V CA -1.962 60.383 62.300 0.075 0.000 0.885 75 V CB 2.179 34.036 31.823 0.058 0.000 0.999 75 V HN 0.734 nan 8.190 nan 0.000 0.424 76 P HA 0.486 nan 4.420 nan 0.000 0.287 76 P C -1.000 176.324 177.300 0.041 0.000 1.294 76 P CA -0.068 63.056 63.100 0.040 0.000 0.776 76 P CB 1.104 32.812 31.700 0.013 0.000 0.889 77 I N 2.918 123.527 120.570 0.065 0.000 2.410 77 I HA 0.405 4.575 4.170 0.001 0.000 0.286 77 I C 1.203 177.350 176.117 0.051 0.000 1.009 77 I CA -0.280 61.056 61.300 0.059 0.000 1.111 77 I CB 1.514 39.560 38.000 0.076 0.000 1.262 77 I HN 0.599 nan 8.210 nan 0.000 0.443 78 G N 5.008 113.804 108.800 -0.006 0.000 2.583 78 G HA2 -0.334 3.627 3.960 0.001 0.000 0.292 78 G HA3 -0.334 3.627 3.960 0.001 0.000 0.292 78 G C 0.714 175.526 174.900 -0.146 0.000 1.203 78 G CA 0.428 45.487 45.100 -0.068 0.000 0.987 78 G HN 0.894 nan 8.290 nan 0.000 0.554 79 A N 0.120 122.733 122.820 -0.346 0.000 2.307 79 A HA 0.468 4.788 4.320 0.001 0.000 0.218 79 A C 0.813 178.176 177.584 -0.368 0.000 1.228 79 A CA 0.874 52.702 52.037 -0.348 0.000 0.857 79 A CB -0.261 18.527 19.000 -0.352 0.000 0.897 79 A HN 0.683 nan 8.150 nan 0.000 0.495 80 H N -0.182 118.898 119.070 0.018 0.000 2.533 80 H HA 0.463 5.020 4.556 0.000 0.000 0.343 80 H C -0.392 174.944 175.328 0.014 0.000 1.160 80 H CA -0.659 55.406 56.048 0.027 0.000 1.218 80 H CB 0.808 30.610 29.762 0.067 0.000 1.566 80 H HN 0.020 nan 8.280 nan 0.000 0.522 81 R N 1.753 122.333 120.500 0.132 0.000 2.215 81 R HA 0.331 4.672 4.340 0.001 0.000 0.336 81 R C -0.873 175.538 176.300 0.186 0.000 0.996 81 R CA -0.706 55.419 56.100 0.041 0.000 0.847 81 R CB 0.990 31.164 30.300 -0.209 0.000 1.127 81 R HN 0.301 nan 8.270 nan 0.000 0.465 82 V N 5.310 125.359 119.914 0.225 0.000 2.435 82 V HA 0.411 4.531 4.120 0.001 0.000 0.290 82 V C 0.504 176.718 176.094 0.199 0.000 1.030 82 V CA -0.843 61.584 62.300 0.212 0.000 0.881 82 V CB 2.100 34.001 31.823 0.130 0.000 0.983 82 V HN 0.527 nan 8.190 nan 0.000 0.445 83 L N 4.996 126.271 121.223 0.087 0.000 2.260 83 L HA 0.465 4.805 4.340 0.001 0.000 0.289 83 L C -0.536 176.320 176.870 -0.023 0.000 1.057 83 L CA -0.437 54.359 54.840 -0.074 0.000 0.811 83 L CB 1.506 43.449 42.059 -0.194 0.000 1.184 83 L HN 0.400 nan 8.230 nan 0.000 0.429 84 V N 5.916 125.818 119.914 -0.019 0.000 2.347 84 V HA 0.284 4.404 4.120 0.001 0.000 0.280 84 V C 0.216 176.303 176.094 -0.013 0.000 1.021 84 V CA -0.393 61.905 62.300 -0.003 0.000 0.847 84 V CB 1.617 33.449 31.823 0.015 0.000 0.990 84 V HN 0.532 nan 8.190 nan 0.000 0.444 85 L N 5.006 126.227 121.223 -0.003 0.000 2.288 85 L HA 0.517 4.858 4.340 0.001 0.000 0.283 85 L C 0.849 177.736 176.870 0.028 0.000 1.072 85 L CA -0.276 54.575 54.840 0.019 0.000 0.862 85 L CB 1.024 43.114 42.059 0.051 0.000 1.245 85 L HN 0.736 nan 8.230 nan 0.000 0.432 86 A N 3.718 126.556 122.820 0.030 0.000 2.666 86 A HA 0.605 4.926 4.320 0.001 0.000 0.301 86 A C 0.801 178.429 177.584 0.073 0.000 1.470 86 A CA 0.457 52.518 52.037 0.040 0.000 1.159 86 A CB -0.526 18.495 19.000 0.035 0.000 1.116 86 A HN 0.877 nan 8.150 nan 0.000 0.548 87 G N 1.857 110.711 108.800 0.090 0.000 2.617 87 G HA2 0.290 4.250 3.960 0.001 0.000 0.686 87 G HA3 0.290 4.250 3.960 0.001 0.000 0.686 87 G C -0.652 174.411 174.900 0.272 0.000 1.214 87 G CA -0.384 44.872 45.100 0.260 0.000 0.796 87 G HN 1.767 nan 8.290 nan 0.000 0.654 88 R N -0.388 120.335 120.500 0.372 0.000 2.831 88 R HA 0.856 5.197 4.340 0.001 0.000 0.266 88 R C 0.219 176.375 176.300 -0.241 0.000 1.051 88 R CA -0.846 55.255 56.100 0.001 0.000 0.943 88 R CB 1.210 31.443 30.300 -0.111 0.000 1.228 88 R HN 1.461 nan 8.270 nan 0.000 0.467 89 I N -1.948 118.434 120.570 -0.312 0.000 2.822 89 I HA 0.624 4.794 4.170 0.001 0.000 0.312 89 I C -0.927 174.843 176.117 -0.578 0.000 1.011 89 I CA -1.218 59.901 61.300 -0.302 0.000 1.105 89 I CB 1.793 39.706 38.000 -0.146 0.000 1.291 89 I HN 0.641 nan 8.210 nan 0.000 0.474 90 H N 1.589 120.481 119.070 -0.297 0.000 2.797 90 H HA 0.622 5.178 4.556 0.001 0.000 0.372 90 H C 0.517 175.610 175.328 -0.391 0.000 1.168 90 H CA -0.263 55.483 56.048 -0.502 0.000 1.163 90 H CB 1.997 30.985 29.762 -1.290 0.000 1.778 90 H HN 0.725 nan 8.280 nan 0.000 0.551 91 A N 1.274 124.018 122.820 -0.128 0.000 2.019 91 A HA -0.213 4.108 4.320 0.001 0.000 0.219 91 A C 1.412 178.968 177.584 -0.047 0.000 1.164 91 A CA 1.736 53.754 52.037 -0.032 0.000 0.644 91 A CB -1.060 17.983 19.000 0.073 0.000 0.805 91 A HN 0.801 nan 8.150 nan 0.000 0.449 92 Y N -0.449 119.875 120.300 0.040 0.000 2.639 92 Y HA 0.165 4.715 4.550 0.000 0.000 0.297 92 Y C 1.347 177.201 175.900 -0.076 0.000 1.151 92 Y CA 0.725 58.802 58.100 -0.038 0.000 1.335 92 Y CB -0.919 37.486 38.460 -0.093 0.000 0.994 92 Y HN 0.403 nan 8.280 nan 0.000 0.548 93 E N 0.347 120.511 120.200 -0.060 0.000 2.489 93 E HA 0.194 4.544 4.350 0.001 0.000 0.193 93 E C 1.706 178.065 176.600 -0.402 0.000 1.057 93 E CA 0.492 56.815 56.400 -0.129 0.000 0.866 93 E CB -0.103 29.548 29.700 -0.082 0.000 0.916 93 E HN 0.709 nan 8.360 nan 0.000 0.500 94 G N 1.224 109.857 108.800 -0.277 0.000 2.175 94 G HA2 -0.268 3.693 3.960 0.001 0.000 0.244 94 G HA3 -0.268 3.693 3.960 0.001 0.000 0.244 94 G C -0.148 174.596 174.900 -0.259 0.000 0.982 94 G CA 0.111 45.059 45.100 -0.254 0.000 0.641 94 G HN 0.425 nan 8.290 nan 0.000 0.527 95 H N 0.759 119.813 119.070 -0.027 0.000 2.629 95 H HA 0.469 5.025 4.556 0.001 0.000 0.357 95 H C 0.478 175.829 175.328 0.038 0.000 1.121 95 H CA 0.089 56.128 56.048 -0.015 0.000 1.406 95 H CB 0.826 30.565 29.762 -0.038 0.000 1.456 95 H HN 0.330 nan 8.280 nan 0.000 0.579 96 D N 1.339 121.882 120.400 0.238 0.000 2.449 96 D HA -0.075 4.565 4.640 0.001 0.000 0.236 96 D C 0.956 177.315 176.300 0.100 0.000 1.149 96 D CA 0.030 54.117 54.000 0.145 0.000 0.878 96 D CB 0.813 41.715 40.800 0.170 0.000 1.198 96 D HN 0.481 nan 8.370 nan 0.000 0.446 97 L N 2.763 123.966 121.223 -0.034 0.000 2.353 97 L HA -0.119 4.222 4.340 0.001 0.000 0.220 97 L C 2.493 179.295 176.870 -0.114 0.000 1.133 97 L CA 0.587 55.362 54.840 -0.108 0.000 0.798 97 L CB -0.523 41.377 42.059 -0.265 0.000 0.922 97 L HN 0.577 nan 8.230 nan 0.000 0.445 98 R N 0.126 120.532 120.500 -0.156 0.000 2.105 98 R HA -0.211 4.129 4.340 0.001 0.000 0.239 98 R C 2.140 178.237 176.300 -0.339 0.000 1.135 98 R CA 1.797 57.730 56.100 -0.279 0.000 0.967 98 R CB -0.281 29.774 30.300 -0.409 0.000 0.861 98 R HN 0.321 nan 8.270 nan 0.000 0.442 99 Y N -0.296 119.941 120.300 -0.105 0.000 2.286 99 Y HA -0.101 4.449 4.550 0.001 0.000 0.293 99 Y C 2.399 178.216 175.900 -0.137 0.000 1.124 99 Y CA 0.795 58.809 58.100 -0.143 0.000 1.178 99 Y CB 0.002 38.364 38.460 -0.164 0.000 1.010 99 Y HN -0.165 nan 8.280 nan 0.000 0.536 100 V N -0.174 119.756 119.914 0.027 0.000 2.407 100 V HA -0.242 3.878 4.120 0.001 0.000 0.248 100 V C 1.997 178.049 176.094 -0.069 0.000 1.055 100 V CA 1.931 64.213 62.300 -0.031 0.000 1.049 100 V CB -0.744 31.072 31.823 -0.012 0.000 0.662 100 V HN 0.462 nan 8.190 nan 0.000 0.455 101 V N -2.557 117.313 119.914 -0.073 0.000 3.647 101 V HA 0.120 4.240 4.120 0.001 0.000 0.279 101 V C 2.113 178.130 176.094 -0.128 0.000 1.314 101 V CA 1.030 63.278 62.300 -0.088 0.000 1.125 101 V CB -0.885 30.897 31.823 -0.068 0.000 0.907 101 V HN 0.580 nan 8.190 nan 0.000 0.434 102 H N 2.623 121.538 119.070 -0.258 0.000 2.319 102 H HA -0.003 4.554 4.556 0.001 0.000 0.299 102 H C -0.269 174.814 175.328 -0.409 0.000 1.092 102 H CA 2.784 58.628 56.048 -0.339 0.000 1.302 102 H CB -1.282 28.230 29.762 -0.415 0.000 1.373 102 H HN 0.367 nan 8.280 nan 0.000 0.497 103 P HA -0.179 nan 4.420 nan 0.000 0.216 103 P C 1.822 178.966 177.300 -0.260 0.000 1.153 103 P CA 1.588 64.369 63.100 -0.533 0.000 0.858 103 P CB 0.006 31.573 31.700 -0.221 0.000 0.789 104 V N -0.451 119.342 119.914 -0.202 0.000 2.358 104 V HA -0.223 3.897 4.120 0.001 0.000 0.246 104 V C 2.438 178.441 176.094 -0.151 0.000 1.047 104 V CA 1.787 64.004 62.300 -0.138 0.000 1.035 104 V CB -0.892 30.865 31.823 -0.110 0.000 0.658 104 V HN 0.065 nan 8.190 nan 0.000 0.452 105 R N -0.081 120.302 120.500 -0.194 0.000 2.092 105 R HA -0.058 4.283 4.340 0.001 0.000 0.231 105 R C 2.406 178.598 176.300 -0.180 0.000 1.119 105 R CA 1.336 57.338 56.100 -0.163 0.000 0.970 105 R CB -0.513 29.705 30.300 -0.137 0.000 0.864 105 R HN 0.529 nan 8.270 nan 0.000 0.440 106 A N 1.220 123.851 122.820 -0.315 0.000 1.898 106 A HA -0.087 4.233 4.320 0.001 0.000 0.216 106 A C 2.349 179.881 177.584 -0.088 0.000 1.181 106 A CA 1.598 53.502 52.037 -0.222 0.000 0.620 106 A CB -0.575 18.243 19.000 -0.303 0.000 0.819 106 A HN 0.382 nan 8.150 nan 0.000 0.442 107 A N -0.119 122.650 122.820 -0.084 0.000 1.902 107 A HA -0.144 4.176 4.320 0.001 0.000 0.217 107 A C 2.180 179.740 177.584 -0.041 0.000 1.181 107 A CA 2.101 54.108 52.037 -0.050 0.000 0.623 107 A CB -0.433 18.538 19.000 -0.049 0.000 0.818 107 A HN 0.477 nan 8.150 nan 0.000 0.443 108 R N 0.265 120.730 120.500 -0.058 0.000 2.081 108 R HA -0.015 4.326 4.340 0.001 0.000 0.235 108 R C 2.077 178.360 176.300 -0.029 0.000 1.131 108 R CA 1.952 58.024 56.100 -0.046 0.000 0.960 108 R CB -0.862 29.402 30.300 -0.060 0.000 0.856 108 R HN 0.369 nan 8.270 nan 0.000 0.436 109 A N -0.048 122.753 122.820 -0.033 0.000 2.070 109 A HA 0.043 4.364 4.320 0.001 0.000 0.220 109 A C 2.120 179.707 177.584 0.006 0.000 1.159 109 A CA 1.474 53.502 52.037 -0.014 0.000 0.656 109 A CB -0.698 18.293 19.000 -0.015 0.000 0.800 109 A HN 0.473 nan 8.150 nan 0.000 0.453 110 A N -2.101 120.725 122.820 0.011 0.000 2.238 110 A HA 0.425 4.745 4.320 0.001 0.000 0.208 110 A C 1.692 179.318 177.584 0.070 0.000 1.177 110 A CA 1.240 53.305 52.037 0.046 0.000 0.804 110 A CB -0.611 18.408 19.000 0.032 0.000 0.823 110 A HN 1.730 nan 8.150 nan 0.000 0.482 111 G N -2.232 106.591 108.800 0.038 0.000 2.211 111 G HA2 0.142 4.102 3.960 0.001 0.000 0.201 111 G HA3 0.142 4.102 3.960 0.001 0.000 0.201 111 G C 0.397 175.315 174.900 0.029 0.000 0.997 111 G CA -0.042 45.080 45.100 0.037 0.000 0.652 111 G HN 1.500 nan 8.290 nan 0.000 0.500 112 A N 0.403 123.238 122.820 0.026 0.000 2.444 112 A HA 0.637 4.957 4.320 0.001 0.000 0.273 112 A C 0.961 178.525 177.584 -0.033 0.000 1.136 112 A CA 0.836 52.876 52.037 0.005 0.000 0.799 112 A CB 0.225 19.227 19.000 0.003 0.000 1.081 112 A HN 0.480 nan 8.150 nan 0.000 0.509 113 Q N 1.684 121.454 119.800 -0.049 0.000 2.282 113 Q HA 0.336 4.676 4.340 0.001 0.000 0.206 113 Q C -0.618 175.309 176.000 -0.122 0.000 0.878 113 Q CA 0.456 56.213 55.803 -0.076 0.000 0.944 113 Q CB 0.421 29.120 28.738 -0.066 0.000 1.100 113 Q HN 0.809 nan 8.270 nan 0.000 0.509 114 I N 1.259 121.748 120.570 -0.135 0.000 2.499 114 I HA 0.354 4.524 4.170 0.001 0.000 0.288 114 I C -0.925 175.116 176.117 -0.126 0.000 1.048 114 I CA -0.717 60.462 61.300 -0.202 0.000 1.062 114 I CB 1.792 39.578 38.000 -0.355 0.000 1.238 114 I HN -0.032 nan 8.210 nan 0.000 0.426 115 M N 6.505 126.031 119.600 -0.124 0.000 2.243 115 M HA 0.423 4.904 4.480 0.001 0.000 0.324 115 M C -0.758 175.509 176.300 -0.056 0.000 1.031 115 M CA -0.791 54.461 55.300 -0.079 0.000 0.949 115 M CB 1.852 34.397 32.600 -0.091 0.000 1.615 115 M HN 0.138 nan 8.290 nan 0.000 0.430 116 V N 5.647 125.551 119.914 -0.017 0.000 2.311 116 V HA 0.414 4.534 4.120 0.001 0.000 0.275 116 V C -0.033 176.013 176.094 -0.080 0.000 1.022 116 V CA -0.490 61.808 62.300 -0.004 0.000 0.830 116 V CB 0.979 32.836 31.823 0.056 0.000 1.012 116 V HN 0.679 nan 8.190 nan 0.000 0.452 117 L N 5.803 126.972 121.223 -0.091 0.000 2.262 117 L HA 0.550 4.891 4.340 0.001 0.000 0.288 117 L C 0.639 177.365 176.870 -0.241 0.000 1.035 117 L CA -0.173 54.582 54.840 -0.142 0.000 0.820 117 L CB 1.494 43.501 42.059 -0.087 0.000 1.204 117 L HN 0.731 nan 8.230 nan 0.000 0.424 118 T N 0.487 114.789 114.554 -0.420 0.000 2.945 118 T HA 0.626 4.977 4.350 0.001 0.000 0.286 118 T C -0.447 173.939 174.700 -0.524 0.000 1.025 118 T CA -0.775 60.884 62.100 -0.734 0.000 1.039 118 T CB 2.144 69.950 68.868 -1.769 0.000 1.068 118 T HN 0.807 nan 8.240 nan 0.000 0.497 119 N N -0.462 118.061 118.700 -0.294 0.000 3.046 119 N HA 0.499 5.240 4.740 0.001 0.000 0.243 119 N C -1.665 174.092 175.510 0.413 0.000 1.452 119 N CA -1.369 51.722 53.050 0.069 0.000 0.882 119 N CB 1.557 40.081 38.487 0.060 0.000 1.425 119 N HN 0.905 nan 8.380 nan 0.000 0.517 120 A N 0.049 123.125 122.820 0.426 0.000 2.292 120 A HA 0.833 5.153 4.320 0.001 0.000 0.319 120 A C -0.516 177.275 177.584 0.345 0.000 1.206 120 A CA -0.292 51.982 52.037 0.395 0.000 0.835 120 A CB 0.717 19.928 19.000 0.352 0.000 1.164 120 A HN 0.922 nan 8.150 nan 0.000 0.505 121 A N 1.569 124.563 122.820 0.291 0.000 2.515 121 A HA 0.832 5.152 4.320 0.001 0.000 0.296 121 A C 0.180 177.862 177.584 0.163 0.000 1.094 121 A CA -0.113 52.082 52.037 0.263 0.000 0.718 121 A CB 1.272 20.472 19.000 0.332 0.000 1.307 121 A HN 1.766 nan 8.150 nan 0.000 0.408 122 G N -0.143 108.726 108.800 0.116 0.000 2.372 122 G HA2 0.518 4.478 3.960 0.001 0.000 0.283 122 G HA3 0.518 4.478 3.960 0.001 0.000 0.283 122 G C 0.277 175.206 174.900 0.047 0.000 1.177 122 G CA 0.211 45.347 45.100 0.061 0.000 0.842 122 G HN 1.210 nan 8.290 nan 0.000 0.503 123 G N 0.447 109.267 108.800 0.033 0.000 2.325 123 G HA2 0.443 4.403 3.960 0.001 0.000 0.298 123 G HA3 0.443 4.403 3.960 0.001 0.000 0.298 123 G C 0.435 175.343 174.900 0.014 0.000 1.134 123 G CA -0.463 44.655 45.100 0.030 0.000 0.876 123 G HN 0.426 nan 8.290 nan 0.000 0.452 124 L N 1.611 122.841 121.223 0.012 0.000 2.388 124 L HA 0.329 4.670 4.340 0.001 0.000 0.209 124 L C 1.869 178.743 176.870 0.006 0.000 1.061 124 L CA 0.217 55.060 54.840 0.005 0.000 0.834 124 L CB -0.163 41.896 42.059 -0.001 0.000 1.029 124 L HN 0.465 nan 8.230 nan 0.000 0.473 125 R N 0.672 121.179 120.500 0.011 0.000 2.491 125 R HA 0.174 4.514 4.340 0.001 0.000 0.283 125 R C 1.279 177.585 176.300 0.009 0.000 1.072 125 R CA 0.506 56.612 56.100 0.011 0.000 1.048 125 R CB 1.100 31.408 30.300 0.014 0.000 0.983 125 R HN 0.220 nan 8.270 nan 0.000 0.450 126 A N 3.675 126.499 122.820 0.006 0.000 1.986 126 A HA -0.240 4.080 4.320 0.001 0.000 0.220 126 A C 1.237 178.824 177.584 0.005 0.000 1.171 126 A CA 2.044 54.084 52.037 0.005 0.000 0.640 126 A CB -0.452 18.550 19.000 0.003 0.000 0.811 126 A HN 0.931 nan 8.150 nan 0.000 0.451 127 D N -1.038 119.367 120.400 0.007 0.000 2.340 127 D HA 0.158 4.798 4.640 0.001 0.000 0.220 127 D C 0.367 176.673 176.300 0.010 0.000 1.039 127 D CA 0.016 54.020 54.000 0.008 0.000 0.866 127 D CB -0.387 40.418 40.800 0.009 0.000 0.913 127 D HN 0.414 nan 8.370 nan 0.000 0.523 128 L N 0.637 121.867 121.223 0.012 0.000 2.312 128 L HA 0.375 4.716 4.340 0.001 0.000 0.281 128 L C 0.330 177.206 176.870 0.010 0.000 1.070 128 L CA -0.495 54.354 54.840 0.015 0.000 0.805 128 L CB 1.232 43.305 42.059 0.023 0.000 1.174 128 L HN -0.019 nan 8.230 nan 0.000 0.434 129 Q N 1.386 121.190 119.800 0.007 0.000 2.399 129 Q HA 0.451 4.791 4.340 0.001 0.000 0.276 129 Q C -0.952 175.047 176.000 -0.002 0.000 1.098 129 Q CA -1.045 54.758 55.803 0.000 0.000 0.827 129 Q CB 3.057 31.792 28.738 -0.004 0.000 1.386 129 Q HN 0.323 nan 8.270 nan 0.000 0.443 130 V N 1.316 121.225 119.914 -0.009 0.000 2.599 130 V HA 0.155 4.276 4.120 0.001 0.000 0.300 130 V C 1.233 177.311 176.094 -0.026 0.000 1.034 130 V CA 1.934 64.225 62.300 -0.015 0.000 1.115 130 V CB 0.283 32.093 31.823 -0.022 0.000 0.934 130 V HN 1.136 nan 8.190 nan 0.000 0.485 131 G N 3.364 112.143 108.800 -0.036 0.000 2.176 131 G HA2 -0.234 3.727 3.960 0.001 0.000 0.232 131 G HA3 -0.234 3.727 3.960 0.001 0.000 0.232 131 G C 0.221 175.089 174.900 -0.053 0.000 0.986 131 G CA 0.295 45.359 45.100 -0.060 0.000 0.643 131 G HN 0.757 nan 8.290 nan 0.000 0.522 132 Q N 1.631 121.418 119.800 -0.021 0.000 2.256 132 Q HA 0.518 4.858 4.340 0.001 0.000 0.254 132 Q C -2.388 173.625 176.000 0.021 0.000 0.916 132 Q CA -2.073 53.728 55.803 -0.003 0.000 0.932 132 Q CB 1.936 30.680 28.738 0.010 0.000 1.207 132 Q HN 0.293 nan 8.270 nan 0.000 0.426 133 P HA 0.163 nan 4.420 nan 0.000 0.284 133 P C -1.162 176.196 177.300 0.097 0.000 1.253 133 P CA -0.316 62.839 63.100 0.092 0.000 0.800 133 P CB 1.399 33.156 31.700 0.096 0.000 0.961 134 V N 4.259 124.246 119.914 0.122 0.000 2.577 134 V HA 0.262 4.383 4.120 0.001 0.000 0.303 134 V C 0.459 176.602 176.094 0.082 0.000 1.042 134 V CA -0.830 61.523 62.300 0.089 0.000 0.872 134 V CB 1.852 33.724 31.823 0.081 0.000 0.998 134 V HN 0.408 nan 8.190 nan 0.000 0.423 135 L N 5.030 126.288 121.223 0.059 0.000 2.416 135 L HA 0.405 4.745 4.340 0.001 0.000 0.272 135 L C -0.082 176.779 176.870 -0.016 0.000 1.161 135 L CA -0.064 54.799 54.840 0.039 0.000 0.845 135 L CB 0.643 42.730 42.059 0.047 0.000 1.119 135 L HN 0.480 nan 8.230 nan 0.000 0.464 136 I N 2.422 122.938 120.570 -0.090 0.000 2.337 136 I HA -0.004 4.167 4.170 0.001 0.000 0.291 136 I C 1.276 177.202 176.117 -0.318 0.000 1.046 136 I CA 0.091 61.229 61.300 -0.269 0.000 1.324 136 I CB 1.407 39.083 38.000 -0.541 0.000 1.409 136 I HN 0.799 nan 8.210 nan 0.000 0.494 137 S N 3.185 118.765 115.700 -0.199 0.000 2.458 137 S HA 0.082 4.552 4.470 0.001 0.000 0.223 137 S C 0.416 174.955 174.600 -0.102 0.000 1.019 137 S CA 0.181 58.324 58.200 -0.095 0.000 0.937 137 S CB 0.231 63.413 63.200 -0.030 0.000 0.788 137 S HN 0.737 nan 8.310 nan 0.000 0.511 138 D N -0.476 119.790 120.400 -0.224 0.000 2.764 138 D HA 0.280 4.920 4.640 0.001 0.000 0.293 138 D C -1.545 174.718 176.300 -0.062 0.000 1.287 138 D CA -0.506 53.442 54.000 -0.087 0.000 0.768 138 D CB 1.205 42.013 40.800 0.012 0.000 1.288 138 D HN 0.504 nan 8.370 nan 0.000 0.426 139 H N -0.867 118.271 119.070 0.114 0.000 2.946 139 H HA 0.719 5.275 4.556 0.001 0.000 0.365 139 H C -1.074 174.325 175.328 0.118 0.000 1.197 139 H CA -1.048 55.087 56.048 0.144 0.000 1.131 139 H CB 1.477 31.410 29.762 0.284 0.000 1.849 139 H HN 0.191 nan 8.280 nan 0.000 0.555 140 L N 2.554 123.970 121.223 0.322 0.000 2.342 140 L HA 0.195 4.535 4.340 0.001 0.000 0.276 140 L C -0.172 176.730 176.870 0.054 0.000 0.997 140 L CA -0.862 54.087 54.840 0.181 0.000 0.838 140 L CB 1.415 43.517 42.059 0.071 0.000 1.224 140 L HN 0.590 nan 8.230 nan 0.000 0.416 141 N N 4.758 123.489 118.700 0.052 0.000 2.439 141 N HA 0.218 4.959 4.740 0.001 0.000 0.243 141 N C -0.180 175.320 175.510 -0.016 0.000 1.088 141 N CA -0.061 52.936 53.050 -0.087 0.000 0.940 141 N CB 0.747 39.202 38.487 -0.053 0.000 1.180 141 N HN 0.609 nan 8.380 nan 0.000 0.505 142 L N 2.786 123.986 121.223 -0.037 0.000 2.984 142 L HA 0.164 4.505 4.340 0.001 0.000 0.246 142 L C 1.482 178.357 176.870 0.010 0.000 1.268 142 L CA -0.055 54.782 54.840 -0.004 0.000 1.054 142 L CB -0.001 42.050 42.059 -0.014 0.000 1.393 142 L HN 0.537 nan 8.230 nan 0.000 0.532 143 T N -3.952 110.615 114.554 0.021 0.000 3.060 143 T HA 0.236 4.586 4.350 0.001 0.000 0.249 143 T C 1.313 176.068 174.700 0.093 0.000 1.079 143 T CA 0.457 62.599 62.100 0.070 0.000 1.013 143 T CB 0.428 69.375 68.868 0.131 0.000 0.975 143 T HN 0.287 nan 8.240 nan 0.000 0.518 144 A N 0.759 123.628 122.820 0.082 0.000 2.847 144 A HA -0.186 4.134 4.320 0.001 0.000 0.263 144 A C 0.489 178.124 177.584 0.086 0.000 1.391 144 A CA 1.283 53.365 52.037 0.074 0.000 0.866 144 A CB -2.262 16.771 19.000 0.056 0.000 1.057 144 A HN 0.729 nan 8.150 nan 0.000 0.673 145 R N -1.376 119.207 120.500 0.139 0.000 2.905 145 R HA 0.849 5.190 4.340 0.001 0.000 0.260 145 R C -0.377 176.023 176.300 0.167 0.000 1.086 145 R CA 0.048 56.215 56.100 0.112 0.000 0.978 145 R CB 1.865 32.196 30.300 0.052 0.000 1.215 145 R HN 0.650 nan 8.270 nan 0.000 0.480 146 S N -0.057 115.650 115.700 0.010 0.000 2.537 146 S HA 0.389 4.860 4.470 0.001 0.000 0.270 146 S C -2.327 172.196 174.600 -0.127 0.000 1.142 146 S CA -1.303 56.913 58.200 0.027 0.000 0.870 146 S CB 1.804 65.034 63.200 0.051 0.000 1.112 146 S HN 0.517 nan 8.310 nan 0.000 0.466 147 P HA 0.208 nan 4.420 nan 0.000 0.245 147 P C -0.035 177.207 177.300 -0.095 0.000 1.206 147 P CA 0.147 63.161 63.100 -0.144 0.000 0.781 147 P CB 0.072 31.717 31.700 -0.091 0.000 0.994 148 L N 0.860 122.045 121.223 -0.064 0.000 2.399 148 L HA 0.418 4.759 4.340 0.001 0.000 0.266 148 L C 0.501 177.320 176.870 -0.085 0.000 1.114 148 L CA -1.043 53.753 54.840 -0.074 0.000 0.804 148 L CB 1.451 43.472 42.059 -0.063 0.000 1.146 148 L HN -0.231 nan 8.230 nan 0.000 0.451 149 V N -1.266 118.586 119.914 -0.103 0.000 2.925 149 V HA 0.997 5.117 4.120 0.001 0.000 0.311 149 V C 0.172 176.186 176.094 -0.133 0.000 1.104 149 V CA 0.024 62.264 62.300 -0.100 0.000 0.954 149 V CB 0.908 32.679 31.823 -0.087 0.000 1.022 149 V HN 1.071 nan 8.190 nan 0.000 0.427 150 G N 2.589 111.312 108.800 -0.127 0.000 2.593 150 G HA2 0.114 4.074 3.960 0.001 0.000 0.237 150 G HA3 0.114 4.074 3.960 0.001 0.000 0.237 150 G C 0.580 175.287 174.900 -0.322 0.000 1.312 150 G CA 0.070 45.074 45.100 -0.161 0.000 0.896 150 G HN 2.340 nan 8.290 nan 0.000 0.574 151 G N 0.010 108.563 108.800 -0.411 0.000 3.392 151 G HA2 0.436 4.397 3.960 0.001 0.000 0.247 151 G HA3 0.436 4.397 3.960 0.001 0.000 0.247 151 G C 0.376 174.659 174.900 -1.029 0.000 1.161 151 G CA 0.601 45.132 45.100 -0.948 0.000 1.739 151 G HN 0.632 nan 8.290 nan 0.000 0.619 152 E N 1.034 120.804 120.200 -0.717 0.000 2.028 152 E HA 0.137 4.487 4.350 0.001 0.000 0.275 152 E C -0.584 175.818 176.600 -0.330 0.000 1.171 152 E CA -0.561 55.599 56.400 -0.400 0.000 1.186 152 E CB 0.153 29.724 29.700 -0.216 0.000 1.256 152 E HN 0.302 nan 8.360 nan 0.000 0.474 153 F N 1.439 121.385 119.950 -0.007 0.000 2.661 153 F HA 0.072 4.599 4.527 0.000 0.000 0.356 153 F C 0.339 176.135 175.800 -0.006 0.000 1.244 153 F CA -0.530 57.468 58.000 -0.003 0.000 1.290 153 F CB -0.277 38.721 39.000 -0.003 0.000 1.677 153 F HN -0.010 nan 8.300 nan 0.000 0.649 154 V N 1.388 121.369 119.914 0.111 0.000 2.530 154 V HA 0.032 4.153 4.120 0.001 0.000 0.282 154 V C 0.247 176.376 176.094 0.058 0.000 1.048 154 V CA -0.809 61.526 62.300 0.059 0.000 0.997 154 V CB 1.235 33.067 31.823 0.015 0.000 0.987 154 V HN 0.449 nan 8.190 nan 0.000 0.477 155 D N 3.879 124.300 120.400 0.036 0.000 2.350 155 D HA 0.277 4.917 4.640 0.001 0.000 0.249 155 D C 0.316 176.613 176.300 -0.005 0.000 1.119 155 D CA -0.062 53.950 54.000 0.020 0.000 0.886 155 D CB 0.822 41.628 40.800 0.010 0.000 1.195 155 D HN 0.474 nan 8.370 nan 0.000 0.437 156 L N 3.521 124.738 121.223 -0.009 0.000 3.110 156 L HA 0.153 4.493 4.340 0.001 0.000 0.266 156 L C 1.591 178.433 176.870 -0.046 0.000 1.257 156 L CA -0.245 54.569 54.840 -0.045 0.000 1.038 156 L CB 0.199 42.231 42.059 -0.044 0.000 1.395 156 L HN 0.510 nan 8.230 nan 0.000 0.566 157 T N -0.557 113.981 114.554 -0.027 0.000 2.684 157 T HA -0.138 4.212 4.350 0.001 0.000 0.267 157 T C 0.713 175.404 174.700 -0.016 0.000 1.036 157 T CA 1.439 63.529 62.100 -0.016 0.000 1.148 157 T CB -0.006 68.856 68.868 -0.010 0.000 0.863 157 T HN 0.222 nan 8.240 nan 0.000 0.436 158 D N 0.163 120.546 120.400 -0.028 0.000 2.943 158 D HA 0.544 5.185 4.640 0.001 0.000 0.347 158 D C 0.999 177.265 176.300 -0.058 0.000 1.305 158 D CA -0.127 53.861 54.000 -0.019 0.000 0.870 158 D CB 0.587 41.377 40.800 -0.017 0.000 1.081 158 D HN 0.222 nan 8.370 nan 0.000 0.492 159 A N 0.027 122.790 122.820 -0.096 0.000 1.948 159 A HA -0.196 4.124 4.320 0.001 0.000 0.220 159 A C 0.512 177.848 177.584 -0.414 0.000 1.177 159 A CA 1.146 53.023 52.037 -0.266 0.000 0.636 159 A CB -0.363 18.416 19.000 -0.367 0.000 0.815 159 A HN 0.335 nan 8.150 nan 0.000 0.449 160 Y N 0.390 120.642 120.300 -0.079 0.000 2.717 160 Y HA 0.416 4.966 4.550 0.000 0.000 0.329 160 Y C 0.907 176.777 175.900 -0.049 0.000 1.017 160 Y CA -0.603 57.462 58.100 -0.058 0.000 1.275 160 Y CB 0.609 39.044 38.460 -0.042 0.000 1.109 160 Y HN 0.141 nan 8.280 nan 0.000 0.511 161 S N 4.750 120.449 115.700 -0.002 0.000 3.480 161 S HA -0.098 4.372 4.470 0.001 0.000 0.411 161 S C -1.444 173.168 174.600 0.019 0.000 1.164 161 S CA -0.701 57.489 58.200 -0.018 0.000 1.084 161 S CB 0.455 63.611 63.200 -0.073 0.000 0.759 161 S HN 0.454 nan 8.310 nan 0.000 0.515 162 P HA -0.095 nan 4.420 nan 0.000 0.218 162 P C 1.773 179.087 177.300 0.024 0.000 1.149 162 P CA 0.500 63.617 63.100 0.029 0.000 0.817 162 P CB 0.099 31.812 31.700 0.021 0.000 0.785 163 R N 0.146 120.650 120.500 0.007 0.000 2.073 163 R HA -0.089 4.252 4.340 0.001 0.000 0.234 163 R C 2.067 178.380 176.300 0.021 0.000 1.134 163 R CA 1.455 57.560 56.100 0.007 0.000 0.952 163 R CB -1.186 29.105 30.300 -0.016 0.000 0.850 163 R HN 0.239 nan 8.270 nan 0.000 0.433 164 L N -0.106 121.114 121.223 -0.004 0.000 2.141 164 L HA -0.106 4.234 4.340 0.001 0.000 0.209 164 L C 2.629 179.565 176.870 0.111 0.000 1.094 164 L CA 1.178 56.033 54.840 0.026 0.000 0.763 164 L CB -0.320 41.688 42.059 -0.085 0.000 0.908 164 L HN 0.135 nan 8.230 nan 0.000 0.437 165 R N -0.459 120.089 120.500 0.080 0.000 2.115 165 R HA -0.135 4.205 4.340 0.001 0.000 0.230 165 R C 2.316 178.664 176.300 0.080 0.000 1.111 165 R CA 0.718 56.870 56.100 0.086 0.000 0.976 165 R CB -0.125 30.215 30.300 0.068 0.000 0.870 165 R HN 0.208 nan 8.270 nan 0.000 0.445 166 E N 0.699 120.941 120.200 0.071 0.000 2.072 166 E HA -0.147 4.203 4.350 0.001 0.000 0.191 166 E C 1.799 178.446 176.600 0.080 0.000 0.985 166 E CA 1.190 57.628 56.400 0.063 0.000 0.801 166 E CB 0.080 29.811 29.700 0.051 0.000 0.750 166 E HN 0.116 nan 8.360 nan 0.000 0.452 167 L N 0.796 122.087 121.223 0.113 0.000 2.046 167 L HA -0.134 4.206 4.340 0.001 0.000 0.208 167 L C 2.543 179.483 176.870 0.117 0.000 1.077 167 L CA 1.889 56.814 54.840 0.141 0.000 0.747 167 L CB -1.126 41.087 42.059 0.258 0.000 0.896 167 L HN 0.078 nan 8.230 nan 0.000 0.432 168 A N -0.852 122.050 122.820 0.136 0.000 1.940 168 A HA -0.252 4.068 4.320 0.001 0.000 0.219 168 A C 2.481 180.105 177.584 0.066 0.000 1.176 168 A CA 1.781 53.877 52.037 0.098 0.000 0.631 168 A CB -0.509 18.562 19.000 0.117 0.000 0.814 168 A HN 0.299 nan 8.150 nan 0.000 0.446 169 R N -0.164 120.375 120.500 0.065 0.000 2.148 169 R HA -0.072 4.268 4.340 0.001 0.000 0.227 169 R C 2.257 178.581 176.300 0.040 0.000 1.103 169 R CA 1.548 57.678 56.100 0.049 0.000 0.983 169 R CB -0.316 30.012 30.300 0.046 0.000 0.874 169 R HN 0.724 nan 8.270 nan 0.000 0.451 170 Q N -1.205 118.621 119.800 0.043 0.000 2.167 170 Q HA -0.096 4.244 4.340 0.001 0.000 0.202 170 Q C 1.966 177.980 176.000 0.024 0.000 0.970 170 Q CA 1.518 57.341 55.803 0.034 0.000 0.855 170 Q CB -0.010 28.751 28.738 0.039 0.000 0.911 170 Q HN 0.249 nan 8.270 nan 0.000 0.438 171 S N 0.672 116.386 115.700 0.023 0.000 2.345 171 S HA -0.119 4.352 4.470 0.001 0.000 0.219 171 S C 0.422 175.031 174.600 0.016 0.000 1.031 171 S CA 1.052 59.260 58.200 0.012 0.000 0.984 171 S CB 0.116 63.318 63.200 0.002 0.000 0.874 171 S HN 0.261 nan 8.310 nan 0.000 0.451 172 D N 0.069 120.483 120.400 0.024 0.000 2.420 172 D HA 0.443 5.084 4.640 0.001 0.000 0.255 172 D C -2.284 174.032 176.300 0.026 0.000 1.185 172 D CA -2.278 51.736 54.000 0.023 0.000 0.904 172 D CB 1.654 42.469 40.800 0.027 0.000 1.102 172 D HN 0.007 nan 8.370 nan 0.000 0.534 173 P HA -0.108 nan 4.420 nan 0.000 0.221 173 P C 0.845 178.158 177.300 0.022 0.000 1.145 173 P CA 1.020 64.133 63.100 0.022 0.000 0.795 173 P CB 0.270 31.981 31.700 0.018 0.000 0.775 174 Q N -1.203 118.609 119.800 0.020 0.000 2.403 174 Q HA 0.096 4.436 4.340 0.001 0.000 0.203 174 Q C 0.308 176.322 176.000 0.024 0.000 0.932 174 Q CA -0.181 55.634 55.803 0.019 0.000 0.945 174 Q CB -0.202 28.545 28.738 0.014 0.000 1.045 174 Q HN 0.332 nan 8.270 nan 0.000 0.511 175 L N 1.517 122.758 121.223 0.030 0.000 2.559 175 L HA 0.014 4.354 4.340 0.001 0.000 0.274 175 L C 0.335 177.226 176.870 0.035 0.000 1.205 175 L CA -0.464 54.398 54.840 0.038 0.000 0.907 175 L CB 0.233 42.320 42.059 0.048 0.000 1.153 175 L HN 0.097 nan 8.230 nan 0.000 0.490 176 A N 4.901 127.742 122.820 0.035 0.000 2.264 176 A HA 0.614 4.935 4.320 0.001 0.000 0.304 176 A C -0.252 177.352 177.584 0.034 0.000 1.100 176 A CA -0.524 51.532 52.037 0.031 0.000 0.839 176 A CB 0.758 19.775 19.000 0.029 0.000 1.121 176 A HN 0.766 nan 8.150 nan 0.000 0.496 177 E N -0.972 119.244 120.200 0.026 0.000 2.299 177 E HA 0.653 5.004 4.350 0.001 0.000 0.265 177 E C -0.285 176.324 176.600 0.016 0.000 0.911 177 E CA -0.769 55.642 56.400 0.019 0.000 0.789 177 E CB 2.418 32.127 29.700 0.014 0.000 1.246 177 E HN 0.944 nan 8.360 nan 0.000 0.427 178 G N -0.133 108.670 108.800 0.005 0.000 2.601 178 G HA2 0.383 4.343 3.960 0.001 0.000 0.291 178 G HA3 0.383 4.343 3.960 0.001 0.000 0.291 178 G C -1.466 173.435 174.900 0.000 0.000 1.456 178 G CA -0.596 44.511 45.100 0.013 0.000 0.804 178 G HN 0.285 nan 8.290 nan 0.000 0.499 179 V N 1.003 120.926 119.914 0.016 0.000 2.432 179 V HA 0.354 4.475 4.120 0.001 0.000 0.275 179 V C -0.536 175.605 176.094 0.078 0.000 1.043 179 V CA -0.484 61.832 62.300 0.027 0.000 0.925 179 V CB 1.028 32.869 31.823 0.029 0.000 0.985 179 V HN 0.657 nan 8.190 nan 0.000 0.466 180 Y N 4.534 124.807 120.300 -0.045 0.000 2.326 180 Y HA 0.633 5.184 4.550 0.001 0.000 0.337 180 Y C 0.310 176.223 175.900 0.021 0.000 1.023 180 Y CA -0.657 57.434 58.100 -0.013 0.000 1.143 180 Y CB 1.010 39.446 38.460 -0.040 0.000 1.183 180 Y HN 0.691 nan 8.280 nan 0.000 0.485 181 A N 4.899 127.447 122.820 -0.453 0.000 2.252 181 A HA 0.612 4.933 4.320 0.001 0.000 0.309 181 A C 0.148 177.370 177.584 -0.604 0.000 1.285 181 A CA -0.139 51.691 52.037 -0.345 0.000 0.900 181 A CB -0.108 18.766 19.000 -0.209 0.000 1.157 181 A HN 1.040 nan 8.150 nan 0.000 0.536 182 G N 1.971 110.584 108.800 -0.313 0.000 2.329 182 G HA2 0.531 4.492 3.960 0.001 0.000 0.309 182 G HA3 0.531 4.492 3.960 0.001 0.000 0.309 182 G C -0.721 174.102 174.900 -0.128 0.000 1.110 182 G CA -0.155 44.831 45.100 -0.189 0.000 0.923 182 G HN 0.488 nan 8.290 nan 0.000 0.430 183 L N 3.199 124.366 121.223 -0.093 0.000 2.304 183 L HA 0.529 4.869 4.340 0.001 0.000 0.268 183 L C -1.357 175.509 176.870 -0.005 0.000 1.010 183 L CA -2.099 52.709 54.840 -0.053 0.000 0.813 183 L CB 2.280 44.295 42.059 -0.073 0.000 1.315 183 L HN 0.255 nan 8.230 nan 0.000 0.445 184 P HA 0.056 nan 4.420 nan 0.000 0.215 184 P C 0.226 177.554 177.300 0.047 0.000 1.157 184 P CA 1.211 64.341 63.100 0.050 0.000 0.863 184 P CB 0.103 31.834 31.700 0.052 0.000 0.787 185 G N -0.536 108.169 108.800 -0.158 0.000 2.750 185 G HA2 -0.163 3.798 3.960 0.001 0.000 0.228 185 G HA3 -0.163 3.798 3.960 0.001 0.000 0.228 185 G C -1.970 172.758 174.900 -0.287 0.000 1.367 185 G CA -0.009 44.883 45.100 -0.347 0.000 0.871 185 G HN 0.134 nan 8.290 nan 0.000 0.560 186 P HA 0.092 nan 4.420 nan 0.000 0.251 186 P C 0.626 177.542 177.300 -0.641 0.000 1.223 186 P CA 0.798 63.448 63.100 -0.749 0.000 0.796 186 P CB -0.141 31.042 31.700 -0.862 0.000 1.068 187 H N -0.755 118.128 119.070 -0.312 0.000 2.790 187 H HA 0.115 4.672 4.556 0.001 0.000 0.358 187 H C -0.426 174.767 175.328 -0.225 0.000 1.103 187 H CA -0.394 55.508 56.048 -0.244 0.000 1.426 187 H CB -0.121 29.577 29.762 -0.108 0.000 1.424 187 H HN 0.014 nan 8.280 nan 0.000 0.599 188 Y N 0.877 121.175 120.300 -0.004 0.000 2.296 188 Y HA 0.030 4.580 4.550 0.001 0.000 0.343 188 Y C 0.874 176.816 175.900 0.070 0.000 1.292 188 Y CA -0.417 57.671 58.100 -0.020 0.000 1.490 188 Y CB 0.627 39.086 38.460 -0.001 0.000 1.359 188 Y HN 0.645 nan 8.280 nan 0.000 0.599 189 E N 0.034 120.372 120.200 0.231 0.000 2.374 189 E HA 0.171 4.521 4.350 0.001 0.000 0.260 189 E C -0.230 176.444 176.600 0.123 0.000 1.101 189 E CA -0.416 56.078 56.400 0.156 0.000 0.907 189 E CB 0.438 30.190 29.700 0.087 0.000 1.014 189 E HN 0.513 nan 8.360 nan 0.000 0.427 190 T N -1.277 113.333 114.554 0.093 0.000 2.899 190 T HA 0.258 4.609 4.350 0.001 0.000 0.284 190 T C -1.913 172.808 174.700 0.036 0.000 1.004 190 T CA -1.852 60.282 62.100 0.055 0.000 1.043 190 T CB 1.188 70.078 68.868 0.036 0.000 1.013 190 T HN 0.090 nan 8.240 nan 0.000 0.518 191 P HA -0.046 nan 4.420 nan 0.000 0.216 191 P C 1.653 178.960 177.300 0.012 0.000 1.150 191 P CA 1.467 64.574 63.100 0.012 0.000 0.837 191 P CB -0.258 31.446 31.700 0.006 0.000 0.786 192 A N -0.102 122.726 122.820 0.013 0.000 1.933 192 A HA -0.237 4.083 4.320 0.001 0.000 0.218 192 A C 2.100 179.693 177.584 0.014 0.000 1.175 192 A CA 1.668 53.712 52.037 0.011 0.000 0.628 192 A CB -1.152 17.854 19.000 0.010 0.000 0.814 192 A HN 0.198 nan 8.150 nan 0.000 0.444 193 E N -0.396 119.817 120.200 0.022 0.000 2.106 193 E HA -0.129 4.222 4.350 0.001 0.000 0.192 193 E C 1.778 178.388 176.600 0.016 0.000 0.984 193 E CA 0.899 57.314 56.400 0.025 0.000 0.806 193 E CB -0.166 29.560 29.700 0.043 0.000 0.750 193 E HN 0.514 nan 8.360 nan 0.000 0.458 194 I N 1.033 121.612 120.570 0.016 0.000 2.252 194 I HA -0.209 3.961 4.170 0.001 0.000 0.245 194 I C 2.246 178.365 176.117 0.004 0.000 1.102 194 I CA 1.316 62.621 61.300 0.007 0.000 1.385 194 I CB -0.832 37.172 38.000 0.006 0.000 1.064 194 I HN 0.095 nan 8.210 nan 0.000 0.414 195 R N 0.034 120.537 120.500 0.005 0.000 2.096 195 R HA -0.176 4.164 4.340 0.001 0.000 0.235 195 R C 2.288 178.590 176.300 0.004 0.000 1.127 195 R CA 1.411 57.513 56.100 0.004 0.000 0.968 195 R CB -0.359 29.944 30.300 0.004 0.000 0.861 195 R HN 0.357 nan 8.270 nan 0.000 0.440 196 M N 0.918 120.522 119.600 0.006 0.000 2.086 196 M HA -0.179 4.301 4.480 0.001 0.000 0.261 196 M C 1.922 178.224 176.300 0.004 0.000 1.067 196 M CA 1.726 57.030 55.300 0.006 0.000 1.116 196 M CB -0.064 32.542 32.600 0.009 0.000 1.348 196 M HN 0.120 nan 8.290 nan 0.000 0.407 197 L N -0.004 121.218 121.223 -0.000 0.000 2.079 197 L HA -0.246 4.094 4.340 0.001 0.000 0.210 197 L C 2.546 179.413 176.870 -0.005 0.000 1.081 197 L CA 1.479 56.314 54.840 -0.008 0.000 0.752 197 L CB -0.860 41.187 42.059 -0.020 0.000 0.896 197 L HN 0.479 nan 8.230 nan 0.000 0.433 198 Q N -0.644 119.155 119.800 -0.002 0.000 2.084 198 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 198 Q C 2.202 178.205 176.000 0.004 0.000 0.978 198 Q CA 2.025 57.828 55.803 0.001 0.000 0.844 198 Q CB -0.209 28.530 28.738 0.002 0.000 0.898 198 Q HN 0.457 nan 8.270 nan 0.000 0.426 199 T N 1.400 115.957 114.554 0.004 0.000 2.788 199 T HA -0.079 4.271 4.350 0.001 0.000 0.268 199 T C 1.664 176.368 174.700 0.008 0.000 1.044 199 T CA 0.830 62.934 62.100 0.006 0.000 1.139 199 T CB -0.090 68.782 68.868 0.006 0.000 0.867 199 T HN 0.205 nan 8.240 nan 0.000 0.454 200 L N 0.208 121.436 121.223 0.007 0.000 2.551 200 L HA 0.190 4.530 4.340 0.001 0.000 0.228 200 L C 1.976 178.854 176.870 0.013 0.000 1.153 200 L CA 0.616 55.463 54.840 0.011 0.000 0.851 200 L CB -0.489 41.576 42.059 0.009 0.000 0.959 200 L HN 0.515 nan 8.230 nan 0.000 0.451 201 G N -0.305 108.501 108.800 0.010 0.000 2.148 201 G HA2 -0.191 3.769 3.960 0.001 0.000 0.203 201 G HA3 -0.191 3.769 3.960 0.001 0.000 0.203 201 G C 0.280 175.187 174.900 0.011 0.000 0.993 201 G CA -0.147 44.960 45.100 0.012 0.000 0.661 201 G HN 0.462 nan 8.290 nan 0.000 0.518 202 A N 0.009 122.831 122.820 0.002 0.000 2.363 202 A HA 0.635 4.956 4.320 0.001 0.000 0.270 202 A C 0.908 178.490 177.584 -0.003 0.000 1.121 202 A CA 0.567 52.600 52.037 -0.007 0.000 0.800 202 A CB 0.464 19.444 19.000 -0.034 0.000 1.052 202 A HN 0.159 nan 8.150 nan 0.000 0.493 203 D N 0.855 121.259 120.400 0.006 0.000 2.454 203 D HA 0.225 4.865 4.640 0.001 0.000 0.219 203 D C -0.042 176.271 176.300 0.022 0.000 1.081 203 D CA 0.798 54.808 54.000 0.016 0.000 0.867 203 D CB 0.370 41.185 40.800 0.025 0.000 1.054 203 D HN 0.480 nan 8.370 nan 0.000 0.500 204 L N 0.339 121.572 121.223 0.017 0.000 2.393 204 L HA 0.578 4.918 4.340 0.001 0.000 0.260 204 L C -0.935 175.864 176.870 -0.118 0.000 1.002 204 L CA -1.002 53.854 54.840 0.027 0.000 0.818 204 L CB 3.389 45.546 42.059 0.163 0.000 1.369 204 L HN -0.332 nan 8.230 nan 0.000 0.412 205 V N 0.540 120.378 119.914 -0.126 0.000 2.760 205 V HA 0.989 5.109 4.120 0.001 0.000 0.309 205 V C -0.514 175.466 176.094 -0.190 0.000 1.077 205 V CA 0.249 62.394 62.300 -0.258 0.000 0.910 205 V CB 1.818 33.573 31.823 -0.112 0.000 1.008 205 V HN 0.874 nan 8.190 nan 0.000 0.424 206 G N 4.578 113.163 108.800 -0.359 0.000 2.721 206 G HA2 0.555 4.516 3.960 0.001 0.000 0.296 206 G HA3 0.555 4.516 3.960 0.001 0.000 0.296 206 G C -0.899 174.039 174.900 0.063 0.000 1.383 206 G CA -0.637 44.484 45.100 0.034 0.000 0.788 206 G HN 0.700 nan 8.290 nan 0.000 0.500 207 M N 1.438 121.175 119.600 0.228 0.000 2.785 207 M HA 0.358 4.838 4.480 0.001 0.000 0.374 207 M C 0.325 176.808 176.300 0.305 0.000 1.221 207 M CA -0.371 55.063 55.300 0.224 0.000 0.912 207 M CB 0.817 33.567 32.600 0.249 0.000 1.355 207 M HN 0.614 nan 8.290 nan 0.000 0.513 208 S N -2.818 113.077 115.700 0.325 0.000 3.003 208 S HA 0.619 5.090 4.470 0.001 0.000 0.313 208 S C 0.588 175.275 174.600 0.145 0.000 1.230 208 S CA 0.231 58.565 58.200 0.224 0.000 0.977 208 S CB 1.453 64.809 63.200 0.260 0.000 1.340 208 S HN 0.237 nan 8.310 nan 0.000 0.608 209 T N 0.350 114.917 114.554 0.021 0.000 12.001 209 T HA -0.308 4.042 4.350 0.001 0.000 0.418 209 T C 1.660 176.336 174.700 -0.039 0.000 1.451 209 T CA 3.202 65.266 62.100 -0.059 0.000 2.406 209 T CB -2.720 65.986 68.868 -0.269 0.000 2.860 209 T HN 1.833 nan 8.240 nan 0.000 0.883 210 V N 0.337 120.194 119.914 -0.095 0.000 2.324 210 V HA -0.282 3.838 4.120 0.001 0.000 0.250 210 V C 1.985 177.987 176.094 -0.154 0.000 1.060 210 V CA 2.866 64.996 62.300 -0.283 0.000 1.042 210 V CB -1.106 30.330 31.823 -0.646 0.000 0.650 210 V HN 0.818 nan 8.190 nan 0.000 0.450 211 H N 0.556 119.614 119.070 -0.020 0.000 2.389 211 H HA -0.030 4.526 4.556 0.001 0.000 0.299 211 H C 2.401 177.715 175.328 -0.023 0.000 1.081 211 H CA 1.578 57.617 56.048 -0.014 0.000 1.345 211 H CB 0.024 29.772 29.762 -0.024 0.000 1.393 211 H HN 0.479 nan 8.280 nan 0.000 0.520 212 E N -0.108 120.132 120.200 0.067 0.000 2.106 212 E HA -0.115 4.236 4.350 0.001 0.000 0.192 212 E C 2.192 178.778 176.600 -0.023 0.000 0.984 212 E CA 1.541 57.941 56.400 -0.001 0.000 0.806 212 E CB -0.130 29.549 29.700 -0.035 0.000 0.750 212 E HN 0.315 nan 8.360 nan 0.000 0.458 213 T N 0.793 115.340 114.554 -0.010 0.000 2.708 213 T HA -0.097 4.253 4.350 0.001 0.000 0.266 213 T C 1.899 176.564 174.700 -0.058 0.000 1.037 213 T CA 1.012 63.064 62.100 -0.080 0.000 1.146 213 T CB -0.255 68.569 68.868 -0.074 0.000 0.865 213 T HN 0.091 nan 8.240 nan 0.000 0.435 214 I N 1.323 121.920 120.570 0.045 0.000 2.163 214 I HA -0.205 3.965 4.170 0.001 0.000 0.243 214 I C 2.923 179.038 176.117 -0.004 0.000 1.085 214 I CA 1.217 62.544 61.300 0.045 0.000 1.347 214 I CB -0.507 37.564 38.000 0.118 0.000 1.044 214 I HN 0.195 nan 8.210 nan 0.000 0.408 215 A N 0.757 123.573 122.820 -0.006 0.000 1.902 215 A HA -0.164 4.156 4.320 0.001 0.000 0.217 215 A C 2.559 180.107 177.584 -0.060 0.000 1.181 215 A CA 1.869 53.884 52.037 -0.037 0.000 0.623 215 A CB -0.853 18.121 19.000 -0.044 0.000 0.818 215 A HN 0.439 nan 8.150 nan 0.000 0.443 216 A N -0.299 122.477 122.820 -0.073 0.000 1.883 216 A HA -0.182 4.138 4.320 0.001 0.000 0.217 216 A C 2.251 179.778 177.584 -0.095 0.000 1.186 216 A CA 1.540 53.522 52.037 -0.093 0.000 0.624 216 A CB -0.477 18.454 19.000 -0.115 0.000 0.822 216 A HN 0.440 nan 8.150 nan 0.000 0.444 217 R N -0.507 119.933 120.500 -0.100 0.000 2.081 217 R HA -0.079 4.262 4.340 0.001 0.000 0.235 217 R C 2.403 178.664 176.300 -0.066 0.000 1.131 217 R CA 1.383 57.427 56.100 -0.094 0.000 0.960 217 R CB -1.018 29.222 30.300 -0.100 0.000 0.856 217 R HN 0.530 nan 8.270 nan 0.000 0.436 218 A N 1.019 123.806 122.820 -0.055 0.000 2.019 218 A HA -0.008 4.312 4.320 0.001 0.000 0.219 218 A C 2.062 179.615 177.584 -0.052 0.000 1.164 218 A CA 1.582 53.591 52.037 -0.047 0.000 0.644 218 A CB -0.241 18.732 19.000 -0.046 0.000 0.805 218 A HN 0.339 nan 8.150 nan 0.000 0.449 219 A N -1.814 120.970 122.820 -0.059 0.000 2.275 219 A HA 0.442 4.762 4.320 0.001 0.000 0.212 219 A C 1.611 179.161 177.584 -0.056 0.000 1.201 219 A CA 1.015 53.017 52.037 -0.058 0.000 0.843 219 A CB -0.846 18.116 19.000 -0.064 0.000 0.873 219 A HN 1.828 nan 8.150 nan 0.000 0.492 220 G N -1.816 106.948 108.800 -0.059 0.000 2.137 220 G HA2 0.126 4.086 3.960 0.001 0.000 0.237 220 G HA3 0.126 4.086 3.960 0.001 0.000 0.237 220 G C 0.255 175.113 174.900 -0.071 0.000 1.002 220 G CA 0.347 45.412 45.100 -0.059 0.000 0.702 220 G HN 1.599 nan 8.290 nan 0.000 0.515 221 A N -0.489 122.280 122.820 -0.085 0.000 2.325 221 A HA 0.810 5.130 4.320 0.001 0.000 0.333 221 A C 0.214 177.723 177.584 -0.125 0.000 1.155 221 A CA -0.442 51.535 52.037 -0.101 0.000 0.814 221 A CB 0.994 19.934 19.000 -0.099 0.000 1.206 221 A HN 0.399 nan 8.150 nan 0.000 0.482 222 E N -0.046 120.066 120.200 -0.146 0.000 2.349 222 E HA 0.499 4.849 4.350 0.001 0.000 0.262 222 E C -1.020 175.469 176.600 -0.185 0.000 1.088 222 E CA -0.445 55.855 56.400 -0.168 0.000 0.899 222 E CB 1.533 31.119 29.700 -0.189 0.000 1.044 222 E HN 0.350 nan 8.360 nan 0.000 0.420 223 V N 2.543 122.342 119.914 -0.191 0.000 2.656 223 V HA 0.299 4.419 4.120 0.001 0.000 0.307 223 V C -1.061 174.986 176.094 -0.078 0.000 1.051 223 V CA -0.882 61.313 62.300 -0.175 0.000 0.893 223 V CB 1.730 33.375 31.823 -0.296 0.000 0.999 223 V HN 0.408 nan 8.190 nan 0.000 0.426 224 L N 4.143 125.358 121.223 -0.013 0.000 2.319 224 L HA 0.920 5.260 4.340 0.001 0.000 0.281 224 L C 0.233 177.173 176.870 0.116 0.000 1.005 224 L CA 0.166 55.057 54.840 0.084 0.000 0.828 224 L CB 1.355 43.480 42.059 0.110 0.000 1.227 224 L HN 0.725 nan 8.230 nan 0.000 0.415 225 G N 4.571 113.492 108.800 0.202 0.000 2.372 225 G HA2 0.605 4.565 3.960 0.001 0.000 0.323 225 G HA3 0.605 4.565 3.960 0.001 0.000 0.323 225 G C -1.513 173.393 174.900 0.010 0.000 1.152 225 G CA -0.444 44.721 45.100 0.107 0.000 0.906 225 G HN 0.494 nan 8.290 nan 0.000 0.460 226 V N 1.734 121.622 119.914 -0.043 0.000 2.443 226 V HA 0.452 4.573 4.120 0.001 0.000 0.293 226 V C 0.008 176.148 176.094 0.076 0.000 1.021 226 V CA -0.797 61.522 62.300 0.031 0.000 0.848 226 V CB 1.484 33.352 31.823 0.074 0.000 0.998 226 V HN 0.703 nan 8.190 nan 0.000 0.424 227 S N 4.666 120.460 115.700 0.156 0.000 2.489 227 S HA 0.703 5.173 4.470 0.001 0.000 0.291 227 S C -0.572 174.237 174.600 0.348 0.000 1.151 227 S CA -0.414 57.934 58.200 0.245 0.000 1.082 227 S CB 1.526 64.850 63.200 0.206 0.000 1.019 227 S HN 0.610 nan 8.310 nan 0.000 0.492 228 L N 4.755 126.241 121.223 0.437 0.000 2.287 228 L HA 0.521 4.861 4.340 0.001 0.000 0.287 228 L C -0.752 176.212 176.870 0.157 0.000 1.022 228 L CA -0.412 54.565 54.840 0.228 0.000 0.814 228 L CB 1.064 43.134 42.059 0.019 0.000 1.217 228 L HN 0.413 nan 8.230 nan 0.000 0.420 229 V N 5.263 125.233 119.914 0.093 0.000 2.390 229 V HA 0.084 4.204 4.120 0.001 0.000 0.260 229 V C 1.418 177.535 176.094 0.039 0.000 1.043 229 V CA 0.737 63.082 62.300 0.075 0.000 1.047 229 V CB -0.034 31.818 31.823 0.049 0.000 1.066 229 V HN 0.996 nan 8.190 nan 0.000 0.481 230 T N 0.682 115.270 114.554 0.058 0.000 3.081 230 T HA 0.119 4.470 4.350 0.001 0.000 0.250 230 T C 0.546 175.249 174.700 0.005 0.000 1.100 230 T CA 0.124 62.239 62.100 0.026 0.000 1.038 230 T CB -0.151 68.752 68.868 0.060 0.000 0.962 230 T HN 0.740 nan 8.240 nan 0.000 0.516 231 N N 0.203 118.907 118.700 0.007 0.000 3.265 231 N HA 0.212 4.952 4.740 0.001 0.000 0.235 231 N C -1.622 173.878 175.510 -0.016 0.000 1.343 231 N CA -0.839 52.197 53.050 -0.023 0.000 0.904 231 N CB 0.935 39.386 38.487 -0.061 0.000 1.492 231 N HN 0.097 nan 8.380 nan 0.000 0.504 232 L N 0.936 122.141 121.223 -0.029 0.000 2.395 232 L HA 0.542 4.882 4.340 0.001 0.000 0.269 232 L C 1.330 178.181 176.870 -0.032 0.000 1.133 232 L CA -0.774 54.054 54.840 -0.020 0.000 0.812 232 L CB 0.878 42.925 42.059 -0.021 0.000 1.125 232 L HN 0.807 nan 8.230 nan 0.000 0.452 233 A N 2.362 125.171 122.820 -0.018 0.000 2.547 233 A HA 0.381 4.701 4.320 0.001 0.000 0.233 233 A C 0.605 178.171 177.584 -0.031 0.000 1.067 233 A CA 0.042 52.068 52.037 -0.020 0.000 0.763 233 A CB 0.077 19.073 19.000 -0.006 0.000 1.007 233 A HN 0.858 nan 8.150 nan 0.000 0.506 234 A N 0.825 123.625 122.820 -0.033 0.000 2.587 234 A HA 0.452 4.773 4.320 0.001 0.000 0.235 234 A C 1.767 179.342 177.584 -0.016 0.000 1.044 234 A CA 1.070 53.088 52.037 -0.032 0.000 0.754 234 A CB -0.851 18.146 19.000 -0.005 0.000 0.968 234 A HN 2.810 nan 8.150 nan 0.000 0.509 235 G N 1.310 110.098 108.800 -0.019 0.000 2.241 235 G HA2 -0.260 3.700 3.960 0.001 0.000 0.244 235 G HA3 -0.260 3.700 3.960 0.001 0.000 0.244 235 G C 0.804 175.697 174.900 -0.012 0.000 0.998 235 G CA 0.434 45.527 45.100 -0.011 0.000 0.621 235 G HN 0.650 nan 8.290 nan 0.000 0.519 236 I N 1.995 122.556 120.570 -0.016 0.000 2.233 236 I HA -0.035 4.136 4.170 0.001 0.000 0.243 236 I C 2.947 179.055 176.117 -0.015 0.000 1.093 236 I CA 2.731 64.022 61.300 -0.014 0.000 1.380 236 I CB -1.628 36.364 38.000 -0.014 0.000 1.067 236 I HN 0.560 nan 8.210 nan 0.000 0.413 237 T N -2.697 111.844 114.554 -0.021 0.000 3.023 237 T HA 0.314 4.664 4.350 0.001 0.000 0.249 237 T C 1.639 176.327 174.700 -0.020 0.000 1.050 237 T CA 0.843 62.930 62.100 -0.021 0.000 1.088 237 T CB 0.631 69.483 68.868 -0.026 0.000 0.946 237 T HN 0.441 nan 8.240 nan 0.000 0.480 238 G N 1.235 110.022 108.800 -0.022 0.000 2.217 238 G HA2 -0.209 3.752 3.960 0.001 0.000 0.246 238 G HA3 -0.209 3.752 3.960 0.001 0.000 0.246 238 G C -0.181 174.705 174.900 -0.023 0.000 0.990 238 G CA 0.037 45.126 45.100 -0.019 0.000 0.627 238 G HN 0.662 nan 8.290 nan 0.000 0.522 239 E N 2.273 122.455 120.200 -0.030 0.000 2.331 239 E HA 0.430 4.780 4.350 0.001 0.000 0.272 239 E C -1.901 174.669 176.600 -0.050 0.000 1.036 239 E CA -1.469 54.910 56.400 -0.034 0.000 0.864 239 E CB 1.132 30.811 29.700 -0.036 0.000 1.035 239 E HN 0.287 nan 8.360 nan 0.000 0.408 240 P HA 0.036 nan 4.420 nan 0.000 0.271 240 P C -0.564 176.671 177.300 -0.108 0.000 1.218 240 P CA 0.087 63.152 63.100 -0.058 0.000 0.780 240 P CB 0.754 32.439 31.700 -0.025 0.000 0.901 241 L N 1.199 122.303 121.223 -0.199 0.000 2.399 241 L HA 0.472 4.812 4.340 0.001 0.000 0.266 241 L C 0.897 177.617 176.870 -0.249 0.000 1.114 241 L CA -0.214 54.395 54.840 -0.386 0.000 0.804 241 L CB 1.096 42.603 42.059 -0.920 0.000 1.146 241 L HN 0.475 nan 8.230 nan 0.000 0.451 242 S N -1.003 114.602 115.700 -0.158 0.000 2.572 242 S HA 0.221 4.691 4.470 0.001 0.000 0.274 242 S C 0.289 174.990 174.600 0.169 0.000 1.150 242 S CA -0.630 57.613 58.200 0.071 0.000 0.944 242 S CB 1.046 64.268 63.200 0.037 0.000 1.071 242 S HN 0.731 nan 8.310 nan 0.000 0.479 243 H N 4.513 123.713 119.070 0.217 0.000 2.387 243 H HA 0.117 4.673 4.556 0.001 0.000 0.299 243 H C 1.967 177.363 175.328 0.114 0.000 1.090 243 H CA 2.591 58.758 56.048 0.197 0.000 1.332 243 H CB -0.087 29.765 29.762 0.150 0.000 1.386 243 H HN 0.698 nan 8.280 nan 0.000 0.516 244 A N 0.563 123.409 122.820 0.043 0.000 1.933 244 A HA -0.170 4.150 4.320 0.001 0.000 0.218 244 A C 2.239 179.788 177.584 -0.059 0.000 1.175 244 A CA 1.759 53.775 52.037 -0.035 0.000 0.628 244 A CB -0.377 18.637 19.000 0.023 0.000 0.814 244 A HN 0.656 nan 8.150 nan 0.000 0.444 245 E N -0.481 119.702 120.200 -0.028 0.000 2.152 245 E HA -0.079 4.271 4.350 0.001 0.000 0.192 245 E C 1.928 178.498 176.600 -0.051 0.000 0.983 245 E CA 0.974 57.352 56.400 -0.037 0.000 0.818 245 E CB -0.186 29.494 29.700 -0.032 0.000 0.758 245 E HN 0.396 nan 8.360 nan 0.000 0.467 246 V N 1.570 121.455 119.914 -0.049 0.000 2.343 246 V HA -0.261 3.859 4.120 0.001 0.000 0.247 246 V C 2.250 178.297 176.094 -0.080 0.000 1.051 246 V CA 1.494 63.775 62.300 -0.032 0.000 1.036 246 V CB -0.384 31.472 31.823 0.054 0.000 0.654 246 V HN 0.290 nan 8.190 nan 0.000 0.451 247 L N -0.090 121.032 121.223 -0.167 0.000 2.093 247 L HA -0.124 4.216 4.340 0.001 0.000 0.208 247 L C 2.714 179.531 176.870 -0.087 0.000 1.085 247 L CA 1.453 56.210 54.840 -0.137 0.000 0.755 247 L CB -0.841 41.113 42.059 -0.176 0.000 0.904 247 L HN 0.364 nan 8.230 nan 0.000 0.435 248 A N 0.234 123.008 122.820 -0.076 0.000 1.898 248 A HA -0.124 4.197 4.320 0.001 0.000 0.216 248 A C 2.557 180.103 177.584 -0.064 0.000 1.181 248 A CA 1.622 53.624 52.037 -0.059 0.000 0.620 248 A CB -0.617 18.355 19.000 -0.045 0.000 0.819 248 A HN 0.380 nan 8.150 nan 0.000 0.442 249 A N -0.436 122.345 122.820 -0.064 0.000 1.933 249 A HA 0.126 4.446 4.320 0.001 0.000 0.218 249 A C 2.393 179.916 177.584 -0.101 0.000 1.175 249 A CA 1.901 53.897 52.037 -0.069 0.000 0.628 249 A CB -1.347 17.622 19.000 -0.053 0.000 0.814 249 A HN 0.710 nan 8.150 nan 0.000 0.444 250 G N -0.478 108.255 108.800 -0.113 0.000 2.418 250 G HA2 0.004 3.964 3.960 0.001 0.000 0.217 250 G HA3 0.004 3.964 3.960 0.001 0.000 0.217 250 G C 1.741 176.532 174.900 -0.181 0.000 1.158 250 G CA 1.401 46.389 45.100 -0.186 0.000 0.771 250 G HN 0.798 nan 8.290 nan 0.000 0.545 251 A N 1.174 123.923 122.820 -0.117 0.000 1.933 251 A HA 0.256 4.577 4.320 0.001 0.000 0.218 251 A C 2.747 180.274 177.584 -0.094 0.000 1.175 251 A CA 2.158 54.139 52.037 -0.093 0.000 0.628 251 A CB -0.685 18.277 19.000 -0.062 0.000 0.814 251 A HN 0.827 nan 8.150 nan 0.000 0.444 252 A N -1.221 121.544 122.820 -0.092 0.000 2.121 252 A HA 0.081 4.402 4.320 0.001 0.000 0.218 252 A C 1.978 179.503 177.584 -0.098 0.000 1.154 252 A CA 1.712 53.701 52.037 -0.080 0.000 0.679 252 A CB -0.293 18.666 19.000 -0.068 0.000 0.795 252 A HN 0.397 nan 8.150 nan 0.000 0.458 253 S N -1.419 114.196 115.700 -0.142 0.000 2.629 253 S HA 0.419 4.889 4.470 0.001 0.000 0.236 253 S C 1.759 176.231 174.600 -0.213 0.000 1.010 253 S CA 0.263 58.361 58.200 -0.171 0.000 0.981 253 S CB 0.413 63.488 63.200 -0.208 0.000 0.919 253 S HN 0.701 nan 8.310 nan 0.000 0.514 254 A N 1.891 124.598 122.820 -0.190 0.000 1.917 254 A HA -0.148 4.172 4.320 0.001 0.000 0.219 254 A C 2.200 179.718 177.584 -0.110 0.000 1.182 254 A CA 2.364 54.298 52.037 -0.171 0.000 0.633 254 A CB -1.357 17.578 19.000 -0.108 0.000 0.819 254 A HN 0.440 nan 8.150 nan 0.000 0.448 255 T N -0.886 113.619 114.554 -0.081 0.000 2.746 255 T HA -0.166 4.185 4.350 0.001 0.000 0.267 255 T C 2.065 176.735 174.700 -0.050 0.000 1.039 255 T CA 1.582 63.651 62.100 -0.050 0.000 1.142 255 T CB -0.235 68.609 68.868 -0.040 0.000 0.866 255 T HN 0.603 nan 8.240 nan 0.000 0.444 256 R N 0.219 120.678 120.500 -0.070 0.000 2.075 256 R HA -0.033 4.308 4.340 0.001 0.000 0.232 256 R C 2.311 178.577 176.300 -0.057 0.000 1.126 256 R CA 1.174 57.239 56.100 -0.058 0.000 0.963 256 R CB -0.181 30.078 30.300 -0.068 0.000 0.858 256 R HN 0.227 nan 8.270 nan 0.000 0.435 257 M N -0.187 119.339 119.600 -0.122 0.000 2.132 257 M HA -0.021 4.459 4.480 0.001 0.000 0.263 257 M C 2.341 178.679 176.300 0.063 0.000 1.065 257 M CA 1.719 56.952 55.300 -0.112 0.000 1.122 257 M CB -1.346 30.943 32.600 -0.517 0.000 1.365 257 M HN 0.370 nan 8.290 nan 0.000 0.411 258 G N -0.196 108.624 108.800 0.032 0.000 2.418 258 G HA2 -0.055 3.905 3.960 0.001 0.000 0.217 258 G HA3 -0.055 3.905 3.960 0.001 0.000 0.217 258 G C 1.666 176.596 174.900 0.050 0.000 1.158 258 G CA 1.168 46.310 45.100 0.071 0.000 0.771 258 G HN 0.541 nan 8.290 nan 0.000 0.545 259 A N 0.346 123.180 122.820 0.023 0.000 1.930 259 A HA 0.094 4.414 4.320 0.001 0.000 0.217 259 A C 2.336 179.931 177.584 0.019 0.000 1.175 259 A CA 1.645 53.690 52.037 0.013 0.000 0.627 259 A CB -0.404 18.597 19.000 0.001 0.000 0.815 259 A HN 0.437 nan 8.150 nan 0.000 0.443 260 L N -0.101 121.143 121.223 0.035 0.000 1.994 260 L HA -0.113 4.228 4.340 0.001 0.000 0.208 260 L C 2.315 179.210 176.870 0.042 0.000 1.071 260 L CA 1.771 56.638 54.840 0.045 0.000 0.745 260 L CB -0.594 41.510 42.059 0.076 0.000 0.892 260 L HN 0.402 nan 8.230 nan 0.000 0.431 261 L N -0.499 120.774 121.223 0.084 0.000 2.012 261 L HA -0.234 4.106 4.340 0.001 0.000 0.210 261 L C 2.714 179.573 176.870 -0.019 0.000 1.073 261 L CA 1.399 56.271 54.840 0.055 0.000 0.748 261 L CB -1.057 41.074 42.059 0.120 0.000 0.891 261 L HN 0.424 nan 8.230 nan 0.000 0.431 262 A N -0.148 122.673 122.820 0.002 0.000 1.908 262 A HA -0.319 4.002 4.320 0.001 0.000 0.218 262 A C 1.958 179.511 177.584 -0.052 0.000 1.181 262 A CA 2.405 54.432 52.037 -0.017 0.000 0.627 262 A CB -0.725 18.276 19.000 0.002 0.000 0.818 262 A HN 0.464 nan 8.150 nan 0.000 0.445 263 D N -1.006 119.365 120.400 -0.048 0.000 2.103 263 D HA -0.087 4.553 4.640 0.001 0.000 0.199 263 D C 1.864 178.091 176.300 -0.121 0.000 0.978 263 D CA 1.357 55.321 54.000 -0.060 0.000 0.829 263 D CB -0.011 40.770 40.800 -0.031 0.000 0.981 263 D HN 0.131 nan 8.370 nan 0.000 0.464 264 V N 0.653 120.472 119.914 -0.157 0.000 2.295 264 V HA -0.224 3.896 4.120 0.001 0.000 0.246 264 V C 2.482 178.142 176.094 -0.724 0.000 1.049 264 V CA 1.371 63.500 62.300 -0.285 0.000 1.024 264 V CB -0.455 31.257 31.823 -0.184 0.000 0.648 264 V HN 0.313 nan 8.190 nan 0.000 0.447 265 I N 0.627 120.763 120.570 -0.724 0.000 2.264 265 I HA -0.244 3.926 4.170 0.001 0.000 0.248 265 I C 2.587 178.446 176.117 -0.429 0.000 1.111 265 I CA 1.457 62.187 61.300 -0.949 0.000 1.382 265 I CB -0.554 37.246 38.000 -0.334 0.000 1.060 265 I HN 0.292 nan 8.210 nan 0.000 0.418 266 A N 0.695 123.409 122.820 -0.177 0.000 2.070 266 A HA -0.157 4.163 4.320 0.001 0.000 0.220 266 A C 2.300 179.901 177.584 0.029 0.000 1.159 266 A CA 1.256 53.292 52.037 -0.002 0.000 0.656 266 A CB -0.495 18.487 19.000 -0.030 0.000 0.800 266 A HN 0.370 nan 8.150 nan 0.000 0.453 267 R N -1.638 118.817 120.500 -0.074 0.000 2.240 267 R HA 0.128 4.468 4.340 0.001 0.000 0.203 267 R C -0.115 176.316 176.300 0.219 0.000 1.011 267 R CA -0.201 55.921 56.100 0.037 0.000 1.007 267 R CB -0.097 30.205 30.300 0.003 0.000 0.911 267 R HN 0.422 nan 8.270 nan 0.000 0.468 268 F N 0.000 120.033 119.950 0.138 0.000 2.286 268 F HA 0.000 4.527 4.527 0.001 0.000 0.279 268 F CA 0.000 58.040 58.000 0.066 0.000 1.383 268 F CB 0.000 38.899 39.000 -0.169 0.000 1.145 268 F HN 0.000 nan 8.300 nan 0.000 0.574