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_C 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 0.000 176.266 176.300 -0.056 0.000 2.045 7 D CA 0.000 53.969 54.000 -0.051 0.000 0.868 7 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 8 P HA -0.136 nan 4.420 nan 0.000 0.215 8 P C 0.723 178.013 177.300 -0.016 0.000 1.163 8 P CA 0.970 64.030 63.100 -0.068 0.000 0.894 8 P CB 0.231 31.875 31.700 -0.094 0.000 0.791 9 D N -0.971 119.414 120.400 -0.025 0.000 2.117 9 D HA -0.168 4.472 4.640 0.000 0.000 0.197 9 D C 1.939 178.242 176.300 0.006 0.000 0.987 9 D CA 0.982 54.975 54.000 -0.012 0.000 0.829 9 D CB -0.511 40.275 40.800 -0.022 0.000 0.961 9 D HN 0.212 nan 8.370 nan 0.000 0.460 10 E N 0.581 120.782 120.200 0.003 0.000 2.106 10 E HA -0.124 4.226 4.350 0.000 0.000 0.192 10 E C 2.183 178.806 176.600 0.038 0.000 0.984 10 E CA 0.188 56.596 56.400 0.013 0.000 0.806 10 E CB -0.127 29.575 29.700 0.003 0.000 0.750 10 E HN 0.152 nan 8.360 nan 0.000 0.458 11 L N 0.803 122.051 121.223 0.042 0.000 2.083 11 L HA -0.073 4.267 4.340 0.000 0.000 0.209 11 L C 2.272 179.277 176.870 0.226 0.000 1.083 11 L CA 2.011 56.900 54.840 0.082 0.000 0.752 11 L CB -0.717 41.336 42.059 -0.010 0.000 0.899 11 L HN 0.080 nan 8.230 nan 0.000 0.433 12 A N -0.834 122.096 122.820 0.184 0.000 1.930 12 A HA -0.148 4.172 4.320 0.000 0.000 0.217 12 A C 2.273 179.900 177.584 0.071 0.000 1.175 12 A CA 1.161 53.265 52.037 0.111 0.000 0.627 12 A CB -0.423 18.581 19.000 0.006 0.000 0.815 12 A HN 0.361 nan 8.150 nan 0.000 0.443 13 R N 0.001 120.535 120.500 0.056 0.000 2.081 13 R HA -0.045 4.295 4.340 0.000 0.000 0.235 13 R C 2.189 178.523 176.300 0.056 0.000 1.131 13 R CA 1.471 57.595 56.100 0.041 0.000 0.960 13 R CB -0.747 29.570 30.300 0.027 0.000 0.856 13 R HN 0.605 nan 8.270 nan 0.000 0.436 14 R N 0.290 120.834 120.500 0.074 0.000 2.081 14 R HA -0.038 4.302 4.340 0.000 0.000 0.235 14 R C 2.285 178.642 176.300 0.096 0.000 1.131 14 R CA 1.508 57.653 56.100 0.075 0.000 0.960 14 R CB -0.448 29.898 30.300 0.077 0.000 0.856 14 R HN 0.205 nan 8.270 nan 0.000 0.436 15 A N 1.309 124.222 122.820 0.154 0.000 1.902 15 A HA -0.094 4.226 4.320 0.000 0.000 0.217 15 A C 2.385 180.021 177.584 0.087 0.000 1.181 15 A CA 1.627 53.774 52.037 0.183 0.000 0.623 15 A CB -0.629 18.585 19.000 0.358 0.000 0.818 15 A HN 0.397 nan 8.150 nan 0.000 0.443 16 A N -1.060 121.798 122.820 0.064 0.000 1.933 16 A HA -0.183 4.137 4.320 0.000 0.000 0.218 16 A C 2.136 179.739 177.584 0.031 0.000 1.175 16 A CA 2.109 54.165 52.037 0.032 0.000 0.628 16 A CB -0.447 18.569 19.000 0.026 0.000 0.814 16 A HN 0.532 nan 8.150 nan 0.000 0.444 17 Q N -0.093 119.729 119.800 0.036 0.000 2.079 17 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 17 Q C 1.869 177.883 176.000 0.023 0.000 0.974 17 Q CA 2.097 57.918 55.803 0.030 0.000 0.840 17 Q CB -0.587 28.169 28.738 0.029 0.000 0.898 17 Q HN 0.334 nan 8.270 nan 0.000 0.430 18 V N 0.521 120.447 119.914 0.021 0.000 2.407 18 V HA -0.237 3.883 4.120 0.000 0.000 0.248 18 V C 2.215 178.302 176.094 -0.011 0.000 1.055 18 V CA 1.647 63.950 62.300 0.005 0.000 1.049 18 V CB -0.545 31.280 31.823 0.002 0.000 0.662 18 V HN 0.383 nan 8.190 nan 0.000 0.455 19 I N 0.424 120.981 120.570 -0.021 0.000 2.226 19 I HA -0.236 3.934 4.170 0.000 0.000 0.245 19 I C 2.669 178.796 176.117 0.017 0.000 1.100 19 I CA 1.467 62.742 61.300 -0.043 0.000 1.374 19 I CB -0.579 37.370 38.000 -0.085 0.000 1.057 19 I HN 0.302 nan 8.210 nan 0.000 0.413 20 A N 0.728 123.573 122.820 0.043 0.000 1.877 20 A HA -0.224 4.096 4.320 0.000 0.000 0.216 20 A C 1.948 179.559 177.584 0.045 0.000 1.186 20 A CA 2.030 54.108 52.037 0.069 0.000 0.620 20 A CB -0.571 18.462 19.000 0.056 0.000 0.822 20 A HN 0.347 nan 8.150 nan 0.000 0.443 21 D N -0.409 120.006 120.400 0.026 0.000 2.117 21 D HA -0.115 4.525 4.640 0.000 0.000 0.197 21 D C 2.117 178.426 176.300 0.014 0.000 0.987 21 D CA 0.961 54.971 54.000 0.017 0.000 0.829 21 D CB -0.348 40.458 40.800 0.011 0.000 0.961 21 D HN 0.273 nan 8.370 nan 0.000 0.460 22 R N 0.257 120.761 120.500 0.007 0.000 2.115 22 R HA -0.022 4.318 4.340 0.000 0.000 0.226 22 R C 2.212 178.519 176.300 0.013 0.000 1.100 22 R CA 1.337 57.437 56.100 0.000 0.000 0.980 22 R CB -0.805 29.483 30.300 -0.020 0.000 0.875 22 R HN 0.373 nan 8.270 nan 0.000 0.445 23 T N -3.755 110.820 114.554 0.035 0.000 3.057 23 T HA 0.165 4.515 4.350 0.000 0.000 0.254 23 T C 1.406 176.138 174.700 0.053 0.000 1.094 23 T CA 0.722 62.860 62.100 0.063 0.000 1.088 23 T CB 0.448 69.404 68.868 0.146 0.000 0.934 23 T HN 0.352 nan 8.240 nan 0.000 0.497 24 G N 1.661 110.486 108.800 0.042 0.000 2.148 24 G HA2 -0.170 3.790 3.960 0.000 0.000 0.254 24 G HA3 -0.170 3.790 3.960 0.000 0.000 0.254 24 G C -0.072 174.838 174.900 0.017 0.000 0.981 24 G CA 0.149 45.263 45.100 0.024 0.000 0.670 24 G HN 0.577 nan 8.290 nan 0.000 0.528 25 I N 1.245 121.836 120.570 0.035 0.000 2.355 25 I HA 0.423 4.593 4.170 0.000 0.000 0.288 25 I C 1.701 177.828 176.117 0.017 0.000 0.999 25 I CA -0.171 61.117 61.300 -0.019 0.000 1.163 25 I CB 0.467 38.383 38.000 -0.140 0.000 1.316 25 I HN 0.053 nan 8.210 nan 0.000 0.454 26 G N 5.142 113.939 108.800 -0.005 0.000 2.448 26 G HA2 -0.137 3.823 3.960 0.000 0.000 0.219 26 G HA3 -0.137 3.823 3.960 0.000 0.000 0.219 26 G C 0.536 175.458 174.900 0.037 0.000 1.127 26 G CA 0.479 45.589 45.100 0.018 0.000 0.766 26 G HN 0.666 nan 8.290 nan 0.000 0.552 27 E N -1.307 118.898 120.200 0.008 0.000 2.354 27 E HA 0.381 4.731 4.350 0.000 0.000 0.283 27 E C -1.596 174.990 176.600 -0.024 0.000 0.938 27 E CA -0.752 55.677 56.400 0.049 0.000 0.777 27 E CB 1.132 30.848 29.700 0.027 0.000 1.222 27 E HN 0.245 nan 8.360 nan 0.000 0.423 28 H N 1.327 120.409 119.070 0.019 0.000 2.544 28 H HA 0.313 4.869 4.556 -0.000 0.000 0.342 28 H C -0.129 175.218 175.328 0.032 0.000 1.185 28 H CA -0.270 55.795 56.048 0.028 0.000 1.264 28 H CB 1.413 31.187 29.762 0.021 0.000 1.607 28 H HN 0.456 nan 8.280 nan 0.000 0.550 29 D N 0.323 120.811 120.400 0.146 0.000 2.422 29 D HA 0.103 4.743 4.640 0.000 0.000 0.218 29 D C -0.235 176.095 176.300 0.050 0.000 1.047 29 D CA 0.611 54.669 54.000 0.097 0.000 0.885 29 D CB 1.167 42.057 40.800 0.149 0.000 1.035 29 D HN 0.062 nan 8.370 nan 0.000 0.502 30 V N 0.500 120.460 119.914 0.077 0.000 3.007 30 V HA 0.717 4.837 4.120 0.000 0.000 0.311 30 V C -0.958 175.175 176.094 0.065 0.000 1.120 30 V CA -1.128 61.203 62.300 0.053 0.000 0.980 30 V CB 2.239 34.104 31.823 0.069 0.000 1.033 30 V HN 0.130 nan 8.190 nan 0.000 0.429 31 A N 2.524 125.364 122.820 0.035 0.000 2.371 31 A HA 0.929 5.249 4.320 0.000 0.000 0.311 31 A C -1.314 176.275 177.584 0.007 0.000 1.068 31 A CA -0.598 51.446 52.037 0.012 0.000 0.744 31 A CB 1.941 20.932 19.000 -0.015 0.000 1.239 31 A HN 0.758 nan 8.150 nan 0.000 0.435 32 V N 2.431 122.344 119.914 -0.002 0.000 2.531 32 V HA 0.443 4.563 4.120 0.000 0.000 0.301 32 V C -0.545 175.520 176.094 -0.048 0.000 1.034 32 V CA -0.562 61.723 62.300 -0.026 0.000 0.865 32 V CB 1.763 33.579 31.823 -0.011 0.000 0.995 32 V HN 0.671 nan 8.190 nan 0.000 0.424 33 V N 6.324 126.184 119.914 -0.091 0.000 2.347 33 V HA 0.422 4.542 4.120 0.000 0.000 0.280 33 V C -0.054 175.938 176.094 -0.170 0.000 1.021 33 V CA -0.446 61.800 62.300 -0.090 0.000 0.847 33 V CB 1.473 33.244 31.823 -0.086 0.000 0.990 33 V HN 0.628 nan 8.190 nan 0.000 0.444 34 L N 5.098 126.256 121.223 -0.109 0.000 2.281 34 L HA 0.573 4.913 4.340 0.000 0.000 0.285 34 L C 1.108 177.913 176.870 -0.108 0.000 1.074 34 L CA 0.126 54.884 54.840 -0.137 0.000 0.817 34 L CB 0.945 43.027 42.059 0.038 0.000 1.168 34 L HN 0.765 nan 8.230 nan 0.000 0.434 35 G N 1.793 110.457 108.800 -0.226 0.000 2.543 35 G HA2 0.241 4.201 3.960 0.000 0.000 0.267 35 G HA3 0.241 4.201 3.960 0.000 0.000 0.267 35 G C -0.328 174.648 174.900 0.125 0.000 1.406 35 G CA -0.528 44.586 45.100 0.023 0.000 1.048 35 G HN 0.519 nan 8.290 nan 0.000 0.548 36 S N -0.587 115.287 115.700 0.290 0.000 2.525 36 S HA 0.389 4.859 4.470 0.000 0.000 0.285 36 S C 1.352 176.131 174.600 0.298 0.000 1.283 36 S CA 1.021 59.390 58.200 0.281 0.000 1.072 36 S CB 0.535 64.044 63.200 0.515 0.000 0.867 36 S HN 1.898 nan 8.310 nan 0.000 0.492 37 G N 2.962 111.843 108.800 0.135 0.000 2.241 37 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 37 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 37 G C 0.488 175.398 174.900 0.017 0.000 0.998 37 G CA 0.143 45.270 45.100 0.045 0.000 0.621 37 G HN 0.719 nan 8.290 nan 0.000 0.519 38 W N 0.866 122.145 121.300 -0.035 0.000 3.139 38 W HA 0.548 5.208 4.660 -0.000 0.000 0.260 38 W C 2.242 178.740 176.519 -0.035 0.000 1.312 38 W CA 0.345 57.675 57.345 -0.025 0.000 1.606 38 W CB -0.380 29.073 29.460 -0.012 0.000 1.118 38 W HN 0.342 nan 8.180 nan 0.000 0.675 39 L N 2.694 123.998 121.223 0.134 0.000 2.021 39 L HA -0.169 4.171 4.340 0.000 0.000 0.215 39 L C -0.362 176.544 176.870 0.061 0.000 1.074 39 L CA 1.726 56.609 54.840 0.072 0.000 0.760 39 L CB -1.250 40.826 42.059 0.029 0.000 0.889 39 L HN -0.188 nan 8.230 nan 0.000 0.433 40 P HA 0.033 nan 4.420 nan 0.000 0.253 40 P C 0.627 177.938 177.300 0.019 0.000 1.281 40 P CA 0.887 63.998 63.100 0.018 0.000 0.792 40 P CB 0.192 31.888 31.700 -0.006 0.000 1.193 41 A N 0.451 123.302 122.820 0.052 0.000 2.169 41 A HA 0.038 4.358 4.320 0.000 0.000 0.212 41 A C 2.119 179.748 177.584 0.075 0.000 1.153 41 A CA 0.759 52.831 52.037 0.060 0.000 0.756 41 A CB -1.175 17.904 19.000 0.131 0.000 0.813 41 A HN 0.158 nan 8.150 nan 0.000 0.471 42 V N -1.861 118.096 119.914 0.072 0.000 2.332 42 V HA -0.240 3.880 4.120 0.000 0.000 0.248 42 V C 2.468 178.587 176.094 0.041 0.000 1.055 42 V CA 2.038 64.374 62.300 0.059 0.000 1.038 42 V CB -1.711 30.141 31.823 0.049 0.000 0.651 42 V HN 0.455 nan 8.190 nan 0.000 0.450 43 A N 1.000 123.837 122.820 0.030 0.000 1.908 43 A HA -0.017 4.303 4.320 0.000 0.000 0.218 43 A C 2.457 180.052 177.584 0.019 0.000 1.181 43 A CA 2.644 54.693 52.037 0.020 0.000 0.627 43 A CB -1.186 17.821 19.000 0.012 0.000 0.818 43 A HN 1.106 nan 8.150 nan 0.000 0.445 44 A N -0.921 121.911 122.820 0.020 0.000 2.168 44 A HA 0.173 4.493 4.320 0.000 0.000 0.215 44 A C 2.019 179.618 177.584 0.025 0.000 1.152 44 A CA 1.020 53.067 52.037 0.017 0.000 0.716 44 A CB -0.460 18.547 19.000 0.012 0.000 0.794 44 A HN 0.486 nan 8.150 nan 0.000 0.465 45 L N -1.631 119.613 121.223 0.035 0.000 2.131 45 L HA 0.219 4.559 4.340 0.000 0.000 0.206 45 L C 1.395 178.281 176.870 0.026 0.000 1.087 45 L CA 0.860 55.722 54.840 0.037 0.000 0.767 45 L CB -0.279 41.809 42.059 0.049 0.000 0.917 45 L HN 0.599 nan 8.230 nan 0.000 0.441 46 G N -1.253 107.562 108.800 0.024 0.000 2.362 46 G HA2 0.024 3.984 3.960 0.000 0.000 0.288 46 G HA3 0.024 3.984 3.960 0.000 0.000 0.288 46 G C -1.226 173.686 174.900 0.020 0.000 1.305 46 G CA -0.199 44.913 45.100 0.020 0.000 0.910 46 G HN 0.030 nan 8.290 nan 0.000 0.518 47 S N 0.723 116.433 115.700 0.017 0.000 2.438 47 S HA 0.720 5.190 4.470 0.000 0.000 0.293 47 S C -2.496 172.117 174.600 0.021 0.000 1.141 47 S CA -1.122 57.088 58.200 0.017 0.000 1.080 47 S CB 1.542 64.749 63.200 0.012 0.000 0.978 47 S HN 0.499 nan 8.310 nan 0.000 0.479 48 P HA 0.191 nan 4.420 nan 0.000 0.269 48 P C 0.948 178.262 177.300 0.024 0.000 1.209 48 P CA -0.398 62.718 63.100 0.027 0.000 0.776 48 P CB 0.632 32.346 31.700 0.023 0.000 0.876 49 T N -2.546 112.026 114.554 0.030 0.000 3.014 49 T HA 0.178 4.529 4.350 0.000 0.000 0.250 49 T C 0.316 175.030 174.700 0.024 0.000 1.060 49 T CA 0.306 62.420 62.100 0.024 0.000 1.040 49 T CB -0.149 68.734 68.868 0.026 0.000 0.971 49 T HN 0.364 nan 8.240 nan 0.000 0.497 50 T N 1.137 115.707 114.554 0.028 0.000 3.097 50 T HA 0.589 4.939 4.350 0.000 0.000 0.332 50 T C -1.647 173.057 174.700 0.008 0.000 1.269 50 T CA -0.584 61.527 62.100 0.018 0.000 1.076 50 T CB 2.380 71.263 68.868 0.025 0.000 1.209 50 T HN 0.049 nan 8.240 nan 0.000 0.474 51 V N 4.380 124.293 119.914 -0.002 0.000 2.623 51 V HA 0.817 4.937 4.120 0.000 0.000 0.304 51 V C -1.198 174.882 176.094 -0.022 0.000 1.054 51 V CA -0.897 61.396 62.300 -0.011 0.000 0.882 51 V CB 1.448 33.270 31.823 -0.002 0.000 1.002 51 V HN 0.819 nan 8.190 nan 0.000 0.424 52 L N 3.234 124.432 121.223 -0.041 0.000 2.469 52 L HA 0.882 5.222 4.340 0.000 0.000 0.256 52 L C -3.138 173.691 176.870 -0.068 0.000 1.006 52 L CA -2.217 52.592 54.840 -0.052 0.000 0.832 52 L CB 1.531 43.550 42.059 -0.065 0.000 1.421 52 L HN 0.264 nan 8.230 nan 0.000 0.410 53 P HA 0.276 nan 4.420 nan 0.000 0.271 53 P C -0.119 177.116 177.300 -0.109 0.000 1.220 53 P CA -0.160 62.907 63.100 -0.055 0.000 0.768 53 P CB 0.828 32.511 31.700 -0.029 0.000 0.848 54 Q N 2.807 122.538 119.800 -0.115 0.000 2.135 54 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 54 Q C 2.007 177.932 176.000 -0.126 0.000 0.981 54 Q CA 1.848 57.510 55.803 -0.235 0.000 0.856 54 Q CB -0.535 28.176 28.738 -0.044 0.000 0.902 54 Q HN 0.567 nan 8.270 nan 0.000 0.425 55 A N 1.311 124.123 122.820 -0.013 0.000 2.084 55 A HA -0.233 4.087 4.320 0.000 0.000 0.221 55 A C 1.503 179.088 177.584 0.001 0.000 1.161 55 A CA 1.434 53.485 52.037 0.024 0.000 0.653 55 A CB -0.325 18.686 19.000 0.019 0.000 0.802 55 A HN 0.371 nan 8.150 nan 0.000 0.457 56 E N -0.830 119.344 120.200 -0.044 0.000 2.489 56 E HA 0.183 4.533 4.350 0.000 0.000 0.193 56 E C -0.489 176.080 176.600 -0.051 0.000 1.057 56 E CA -0.205 56.171 56.400 -0.041 0.000 0.866 56 E CB 0.013 29.683 29.700 -0.049 0.000 0.916 56 E HN 0.570 nan 8.360 nan 0.000 0.500 57 L N 1.814 122.986 121.223 -0.085 0.000 2.309 57 L HA 0.367 4.707 4.340 0.000 0.000 0.282 57 L C -2.342 174.626 176.870 0.164 0.000 1.036 57 L CA -2.576 52.226 54.840 -0.064 0.000 0.806 57 L CB 0.877 42.680 42.059 -0.426 0.000 1.220 57 L HN -0.309 nan 8.230 nan 0.000 0.429 58 P HA 0.017 nan 4.420 nan 0.000 0.262 58 P C 0.824 178.306 177.300 0.303 0.000 1.182 58 P CA 0.803 64.017 63.100 0.189 0.000 0.761 58 P CB 0.692 32.478 31.700 0.143 0.000 0.795 59 G N 1.894 110.742 108.800 0.080 0.000 2.212 59 G HA2 -0.290 3.670 3.960 0.000 0.000 0.266 59 G HA3 -0.290 3.670 3.960 0.000 0.000 0.266 59 G C 0.007 174.822 174.900 -0.142 0.000 0.978 59 G CA -0.468 44.482 45.100 -0.251 0.000 0.632 59 G HN 0.415 nan 8.290 nan 0.000 0.537 60 F N 1.314 121.294 119.950 0.050 0.000 2.438 60 F HA 0.518 5.045 4.527 0.000 0.000 0.360 60 F C 0.900 176.676 175.800 -0.039 0.000 1.118 60 F CA -0.556 57.496 58.000 0.087 0.000 1.164 60 F CB 1.496 40.547 39.000 0.085 0.000 1.131 60 F HN -0.029 nan 8.300 nan 0.000 0.527 61 V N 7.073 126.971 119.914 -0.027 0.000 2.488 61 V HA 0.188 4.308 4.120 0.000 0.000 0.277 61 V C -1.735 174.320 176.094 -0.066 0.000 1.046 61 V CA -1.675 60.518 62.300 -0.179 0.000 0.986 61 V CB 0.725 32.239 31.823 -0.515 0.000 0.989 61 V HN 0.506 nan 8.190 nan 0.000 0.475 62 P HA 0.207 nan 4.420 nan 0.000 0.267 62 P C -2.708 174.612 177.300 0.032 0.000 1.205 62 P CA -1.223 61.897 63.100 0.033 0.000 0.765 62 P CB 0.207 31.927 31.700 0.032 0.000 0.828 63 P HA 0.066 nan 4.420 nan 0.000 0.269 63 P C 0.911 178.276 177.300 0.108 0.000 1.209 63 P CA 0.320 63.471 63.100 0.085 0.000 0.776 63 P CB 0.304 32.090 31.700 0.143 0.000 0.876 64 T N -2.214 112.407 114.554 0.113 0.000 2.986 64 T HA 0.395 4.745 4.350 0.000 0.000 0.264 64 T C 0.663 175.437 174.700 0.123 0.000 0.964 64 T CA -0.162 62.007 62.100 0.115 0.000 0.895 64 T CB -0.101 68.831 68.868 0.106 0.000 1.163 64 T HN 0.382 nan 8.240 nan 0.000 0.517 65 A N 1.706 124.597 122.820 0.117 0.000 2.425 65 A HA 0.764 5.084 4.320 0.000 0.000 0.249 65 A C 0.852 178.611 177.584 0.291 0.000 1.084 65 A CA -0.177 51.931 52.037 0.118 0.000 0.781 65 A CB -0.326 18.662 19.000 -0.019 0.000 1.019 65 A HN 0.903 nan 8.150 nan 0.000 0.490 66 A N 1.340 124.340 122.820 0.300 0.000 2.546 66 A HA 0.483 4.803 4.320 0.000 0.000 0.243 66 A C 1.539 179.417 177.584 0.490 0.000 1.063 66 A CA 0.775 53.029 52.037 0.362 0.000 0.757 66 A CB -0.659 18.552 19.000 0.353 0.000 0.991 66 A HN 2.744 nan 8.150 nan 0.000 0.503 67 G N 1.441 110.414 108.800 0.290 0.000 2.176 67 G HA2 -0.160 3.800 3.960 0.000 0.000 0.232 67 G HA3 -0.160 3.800 3.960 0.000 0.000 0.232 67 G C 0.025 174.946 174.900 0.034 0.000 0.986 67 G CA 0.306 45.503 45.100 0.161 0.000 0.643 67 G HN 1.069 nan 8.290 nan 0.000 0.522 68 H N 0.119 119.299 119.070 0.183 0.000 2.718 68 H HA 0.550 5.106 4.556 -0.000 0.000 0.295 68 H C 1.289 176.689 175.328 0.121 0.000 1.051 68 H CA 0.132 56.279 56.048 0.164 0.000 1.260 68 H CB 1.483 31.364 29.762 0.199 0.000 1.403 68 H HN 0.283 nan 8.280 nan 0.000 0.488 69 A N 2.851 125.754 122.820 0.138 0.000 1.972 69 A HA -0.028 4.292 4.320 0.000 0.000 0.219 69 A C 1.885 179.530 177.584 0.101 0.000 1.169 69 A CA 1.240 53.338 52.037 0.102 0.000 0.635 69 A CB -0.456 18.583 19.000 0.065 0.000 0.810 69 A HN 0.966 nan 8.150 nan 0.000 0.446 70 G N -0.629 108.242 108.800 0.119 0.000 2.225 70 G HA2 -0.196 3.764 3.960 0.000 0.000 0.264 70 G HA3 -0.196 3.764 3.960 0.000 0.000 0.264 70 G C -0.271 174.657 174.900 0.047 0.000 1.060 70 G CA 0.487 45.647 45.100 0.100 0.000 0.833 70 G HN 0.677 nan 8.290 nan 0.000 0.498 71 E N -1.386 118.834 120.200 0.034 0.000 2.320 71 E HA 0.768 5.118 4.350 0.000 0.000 0.264 71 E C -0.506 176.075 176.600 -0.031 0.000 0.923 71 E CA -1.064 55.331 56.400 -0.008 0.000 0.796 71 E CB 2.496 32.199 29.700 0.004 0.000 1.262 71 E HN 0.250 nan 8.360 nan 0.000 0.428 72 L N 2.220 123.401 121.223 -0.071 0.000 2.409 72 L HA 0.454 4.794 4.340 0.000 0.000 0.272 72 L C -1.975 174.856 176.870 -0.065 0.000 0.980 72 L CA -0.706 54.078 54.840 -0.093 0.000 0.826 72 L CB 0.851 42.796 42.059 -0.190 0.000 1.268 72 L HN 0.382 nan 8.230 nan 0.000 0.407 73 L N 3.505 124.704 121.223 -0.041 0.000 2.354 73 L HA 0.582 4.922 4.340 0.000 0.000 0.269 73 L C -0.116 176.755 176.870 0.001 0.000 1.005 73 L CA -0.292 54.540 54.840 -0.013 0.000 0.819 73 L CB 2.025 44.090 42.059 0.009 0.000 1.311 73 L HN 0.494 nan 8.230 nan 0.000 0.423 74 S N 1.433 117.159 115.700 0.044 0.000 2.438 74 S HA 0.811 5.281 4.470 0.000 0.000 0.316 74 S C -0.897 173.768 174.600 0.109 0.000 1.084 74 S CA -0.435 57.848 58.200 0.138 0.000 1.107 74 S CB 0.489 63.835 63.200 0.243 0.000 0.981 74 S HN 0.347 nan 8.310 nan 0.000 0.466 75 V N 7.825 127.807 119.914 0.112 0.000 2.588 75 V HA 0.569 4.689 4.120 0.000 0.000 0.304 75 V C -2.340 173.799 176.094 0.074 0.000 1.042 75 V CA -1.985 60.360 62.300 0.075 0.000 0.877 75 V CB 2.080 33.938 31.823 0.058 0.000 0.996 75 V HN 0.732 nan 8.190 nan 0.000 0.425 76 P HA 0.453 nan 4.420 nan 0.000 0.287 76 P C -0.937 176.385 177.300 0.037 0.000 1.294 76 P CA -0.002 63.119 63.100 0.036 0.000 0.776 76 P CB 1.004 32.711 31.700 0.012 0.000 0.889 77 I N 2.966 123.571 120.570 0.058 0.000 2.439 77 I HA 0.393 4.563 4.170 0.000 0.000 0.283 77 I C 1.153 177.296 176.117 0.044 0.000 1.023 77 I CA -0.305 61.025 61.300 0.050 0.000 1.100 77 I CB 1.501 39.538 38.000 0.061 0.000 1.238 77 I HN 0.593 nan 8.210 nan 0.000 0.445 78 G N 4.958 113.753 108.800 -0.008 0.000 2.583 78 G HA2 -0.324 3.636 3.960 0.000 0.000 0.292 78 G HA3 -0.324 3.636 3.960 0.000 0.000 0.292 78 G C 0.711 175.533 174.900 -0.131 0.000 1.203 78 G CA 0.388 45.451 45.100 -0.061 0.000 0.987 78 G HN 0.891 nan 8.290 nan 0.000 0.554 79 A N 0.084 122.719 122.820 -0.308 0.000 2.278 79 A HA 0.454 4.774 4.320 0.000 0.000 0.212 79 A C 0.809 178.181 177.584 -0.354 0.000 1.213 79 A CA 0.884 52.726 52.037 -0.324 0.000 0.840 79 A CB -0.294 18.503 19.000 -0.337 0.000 0.866 79 A HN 0.670 nan 8.150 nan 0.000 0.489 80 H N -0.129 118.949 119.070 0.013 0.000 2.533 80 H HA 0.441 4.997 4.556 0.000 0.000 0.343 80 H C -0.341 174.992 175.328 0.009 0.000 1.160 80 H CA -0.603 55.458 56.048 0.023 0.000 1.218 80 H CB 0.835 30.632 29.762 0.059 0.000 1.566 80 H HN 0.027 nan 8.280 nan 0.000 0.522 81 R N 1.876 122.454 120.500 0.130 0.000 2.215 81 R HA 0.311 4.651 4.340 0.000 0.000 0.336 81 R C -0.912 175.490 176.300 0.170 0.000 0.996 81 R CA -0.701 55.417 56.100 0.031 0.000 0.847 81 R CB 0.887 31.059 30.300 -0.213 0.000 1.127 81 R HN 0.299 nan 8.270 nan 0.000 0.465 82 V N 5.490 125.531 119.914 0.212 0.000 2.435 82 V HA 0.380 4.500 4.120 0.000 0.000 0.290 82 V C 0.590 176.811 176.094 0.212 0.000 1.030 82 V CA -0.792 61.632 62.300 0.207 0.000 0.881 82 V CB 1.994 33.890 31.823 0.122 0.000 0.983 82 V HN 0.529 nan 8.190 nan 0.000 0.445 83 L N 5.245 126.533 121.223 0.108 0.000 2.260 83 L HA 0.450 4.790 4.340 0.000 0.000 0.289 83 L C -0.554 176.304 176.870 -0.020 0.000 1.057 83 L CA -0.387 54.413 54.840 -0.067 0.000 0.811 83 L CB 1.500 43.447 42.059 -0.187 0.000 1.184 83 L HN 0.408 nan 8.230 nan 0.000 0.429 84 V N 6.043 125.946 119.914 -0.017 0.000 2.334 84 V HA 0.281 4.401 4.120 0.000 0.000 0.281 84 V C 0.204 176.293 176.094 -0.008 0.000 1.016 84 V CA -0.418 61.882 62.300 -0.001 0.000 0.832 84 V CB 1.624 33.459 31.823 0.019 0.000 0.999 84 V HN 0.534 nan 8.190 nan 0.000 0.439 85 L N 4.973 126.197 121.223 0.001 0.000 2.302 85 L HA 0.509 4.849 4.340 0.000 0.000 0.285 85 L C 0.896 177.787 176.870 0.035 0.000 1.090 85 L CA -0.230 54.626 54.840 0.027 0.000 0.866 85 L CB 0.947 43.041 42.059 0.057 0.000 1.244 85 L HN 0.736 nan 8.230 nan 0.000 0.435 86 A N 3.708 126.551 122.820 0.038 0.000 2.544 86 A HA 0.595 4.915 4.320 0.000 0.000 0.301 86 A C 0.821 178.454 177.584 0.082 0.000 1.368 86 A CA 0.464 52.530 52.037 0.048 0.000 1.045 86 A CB -0.522 18.503 19.000 0.042 0.000 1.129 86 A HN 0.874 nan 8.150 nan 0.000 0.540 87 G N 1.989 110.849 108.800 0.101 0.000 2.650 87 G HA2 0.276 4.236 3.960 0.000 0.000 0.686 87 G HA3 0.276 4.236 3.960 0.000 0.000 0.686 87 G C -0.644 174.418 174.900 0.270 0.000 1.205 87 G CA -0.380 44.881 45.100 0.268 0.000 0.781 87 G HN 1.774 nan 8.290 nan 0.000 0.648 88 R N 0.017 120.732 120.500 0.359 0.000 2.817 88 R HA 0.860 5.200 4.340 0.000 0.000 0.268 88 R C 0.270 176.413 176.300 -0.261 0.000 1.027 88 R CA -0.885 55.204 56.100 -0.019 0.000 0.928 88 R CB 1.331 31.546 30.300 -0.141 0.000 1.228 88 R HN 1.462 nan 8.270 nan 0.000 0.469 89 I N -1.728 118.654 120.570 -0.314 0.000 2.707 89 I HA 0.612 4.782 4.170 0.000 0.000 0.309 89 I C -0.982 174.811 176.117 -0.540 0.000 1.001 89 I CA -1.198 59.930 61.300 -0.286 0.000 1.129 89 I CB 1.778 39.700 38.000 -0.130 0.000 1.308 89 I HN 0.653 nan 8.210 nan 0.000 0.466 90 H N 2.102 120.965 119.070 -0.345 0.000 2.797 90 H HA 0.624 5.180 4.556 -0.000 0.000 0.372 90 H C 0.599 175.679 175.328 -0.413 0.000 1.168 90 H CA -0.269 55.463 56.048 -0.528 0.000 1.163 90 H CB 1.943 30.936 29.762 -1.283 0.000 1.778 90 H HN 0.729 nan 8.280 nan 0.000 0.551 91 A N 1.268 124.013 122.820 -0.125 0.000 1.978 91 A HA -0.232 4.088 4.320 0.000 0.000 0.220 91 A C 1.458 179.020 177.584 -0.035 0.000 1.170 91 A CA 1.874 53.895 52.037 -0.027 0.000 0.636 91 A CB -1.133 17.912 19.000 0.074 0.000 0.810 91 A HN 0.812 nan 8.150 nan 0.000 0.448 92 Y N -0.364 119.960 120.300 0.040 0.000 2.639 92 Y HA 0.118 4.668 4.550 -0.000 0.000 0.297 92 Y C 1.349 177.208 175.900 -0.068 0.000 1.151 92 Y CA 0.721 58.799 58.100 -0.037 0.000 1.335 92 Y CB -0.924 37.478 38.460 -0.097 0.000 0.994 92 Y HN 0.423 nan 8.280 nan 0.000 0.548 93 E N 0.408 120.594 120.200 -0.022 0.000 2.489 93 E HA 0.181 4.531 4.350 0.000 0.000 0.193 93 E C 1.597 177.982 176.600 -0.358 0.000 1.057 93 E CA 0.402 56.759 56.400 -0.071 0.000 0.866 93 E CB -0.143 29.558 29.700 0.001 0.000 0.916 93 E HN 0.731 nan 8.360 nan 0.000 0.500 94 G N 1.559 110.210 108.800 -0.249 0.000 2.176 94 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 94 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 94 G C -0.151 174.581 174.900 -0.280 0.000 0.979 94 G CA 0.174 45.120 45.100 -0.257 0.000 0.641 94 G HN 0.424 nan 8.290 nan 0.000 0.530 95 H N 1.258 120.327 119.070 -0.002 0.000 2.511 95 H HA 0.489 5.045 4.556 -0.000 0.000 0.346 95 H C 0.180 175.555 175.328 0.079 0.000 1.128 95 H CA -0.504 55.563 56.048 0.031 0.000 1.342 95 H CB 0.763 30.534 29.762 0.015 0.000 1.470 95 H HN 0.134 nan 8.280 nan 0.000 0.546 96 D N 1.574 122.147 120.400 0.288 0.000 2.419 96 D HA -0.072 4.568 4.640 0.000 0.000 0.236 96 D C 1.426 177.763 176.300 0.061 0.000 1.165 96 D CA 0.118 54.198 54.000 0.133 0.000 0.882 96 D CB 0.949 41.812 40.800 0.104 0.000 1.201 96 D HN 0.505 nan 8.370 nan 0.000 0.443 97 L N 1.142 122.318 121.223 -0.077 0.000 2.265 97 L HA -0.151 4.189 4.340 0.000 0.000 0.215 97 L C 2.517 179.286 176.870 -0.168 0.000 1.117 97 L CA 0.651 55.403 54.840 -0.147 0.000 0.782 97 L CB -0.346 41.535 42.059 -0.296 0.000 0.914 97 L HN 0.388 nan 8.230 nan 0.000 0.441 98 R N 0.461 120.807 120.500 -0.257 0.000 2.105 98 R HA -0.216 4.124 4.340 0.000 0.000 0.239 98 R C 2.088 178.145 176.300 -0.404 0.000 1.135 98 R CA 1.871 57.745 56.100 -0.376 0.000 0.967 98 R CB -0.380 29.584 30.300 -0.561 0.000 0.861 98 R HN 0.357 nan 8.270 nan 0.000 0.442 99 Y N -0.277 119.959 120.300 -0.107 0.000 2.337 99 Y HA -0.084 4.466 4.550 0.000 0.000 0.293 99 Y C 2.450 178.262 175.900 -0.148 0.000 1.123 99 Y CA 0.642 58.651 58.100 -0.151 0.000 1.201 99 Y CB 0.021 38.378 38.460 -0.171 0.000 1.011 99 Y HN -0.173 nan 8.280 nan 0.000 0.545 100 V N -0.184 119.735 119.914 0.008 0.000 2.427 100 V HA -0.224 3.896 4.120 0.000 0.000 0.248 100 V C 2.027 178.072 176.094 -0.082 0.000 1.051 100 V CA 1.875 64.148 62.300 -0.045 0.000 1.048 100 V CB -0.604 31.204 31.823 -0.025 0.000 0.666 100 V HN 0.458 nan 8.190 nan 0.000 0.456 101 V N -2.391 117.473 119.914 -0.083 0.000 3.647 101 V HA 0.094 4.214 4.120 0.000 0.000 0.279 101 V C 2.128 178.149 176.094 -0.122 0.000 1.314 101 V CA 1.099 63.344 62.300 -0.092 0.000 1.125 101 V CB -0.958 30.822 31.823 -0.072 0.000 0.907 101 V HN 0.595 nan 8.190 nan 0.000 0.434 102 H N 2.599 121.521 119.070 -0.246 0.000 2.352 102 H HA -0.004 4.552 4.556 -0.000 0.000 0.299 102 H C -0.259 174.843 175.328 -0.377 0.000 1.097 102 H CA 2.769 58.634 56.048 -0.305 0.000 1.311 102 H CB -1.281 28.268 29.762 -0.354 0.000 1.377 102 H HN 0.372 nan 8.280 nan 0.000 0.504 103 P HA -0.178 nan 4.420 nan 0.000 0.216 103 P C 1.811 178.964 177.300 -0.245 0.000 1.153 103 P CA 1.588 64.371 63.100 -0.528 0.000 0.858 103 P CB 0.010 31.544 31.700 -0.277 0.000 0.789 104 V N -0.431 119.367 119.914 -0.193 0.000 2.358 104 V HA -0.219 3.901 4.120 0.000 0.000 0.246 104 V C 2.426 178.437 176.094 -0.139 0.000 1.047 104 V CA 1.773 63.995 62.300 -0.130 0.000 1.035 104 V CB -0.912 30.848 31.823 -0.106 0.000 0.658 104 V HN 0.062 nan 8.190 nan 0.000 0.452 105 R N -0.068 120.325 120.500 -0.179 0.000 2.115 105 R HA -0.060 4.280 4.340 0.000 0.000 0.230 105 R C 2.384 178.586 176.300 -0.163 0.000 1.111 105 R CA 1.316 57.327 56.100 -0.149 0.000 0.976 105 R CB -0.482 29.742 30.300 -0.125 0.000 0.870 105 R HN 0.535 nan 8.270 nan 0.000 0.445 106 A N 1.131 123.785 122.820 -0.276 0.000 1.930 106 A HA -0.061 4.259 4.320 0.000 0.000 0.217 106 A C 2.335 179.875 177.584 -0.073 0.000 1.175 106 A CA 1.521 53.445 52.037 -0.188 0.000 0.627 106 A CB -0.527 18.343 19.000 -0.217 0.000 0.815 106 A HN 0.373 nan 8.150 nan 0.000 0.443 107 A N -0.106 122.672 122.820 -0.070 0.000 1.902 107 A HA -0.134 4.186 4.320 0.000 0.000 0.217 107 A C 2.176 179.739 177.584 -0.035 0.000 1.181 107 A CA 2.061 54.072 52.037 -0.045 0.000 0.623 107 A CB -0.429 18.546 19.000 -0.043 0.000 0.818 107 A HN 0.465 nan 8.150 nan 0.000 0.443 108 R N 0.288 120.758 120.500 -0.050 0.000 2.081 108 R HA -0.024 4.316 4.340 0.000 0.000 0.235 108 R C 2.079 178.364 176.300 -0.024 0.000 1.131 108 R CA 1.955 58.031 56.100 -0.040 0.000 0.960 108 R CB -0.865 29.403 30.300 -0.053 0.000 0.856 108 R HN 0.372 nan 8.270 nan 0.000 0.436 109 A N -0.087 122.716 122.820 -0.028 0.000 2.070 109 A HA 0.043 4.363 4.320 0.000 0.000 0.220 109 A C 2.108 179.697 177.584 0.007 0.000 1.159 109 A CA 1.479 53.510 52.037 -0.011 0.000 0.656 109 A CB -0.688 18.306 19.000 -0.011 0.000 0.800 109 A HN 0.468 nan 8.150 nan 0.000 0.453 110 A N -2.128 120.698 122.820 0.010 0.000 2.238 110 A HA 0.428 4.748 4.320 0.000 0.000 0.208 110 A C 1.709 179.335 177.584 0.069 0.000 1.177 110 A CA 1.228 53.290 52.037 0.041 0.000 0.804 110 A CB -0.621 18.390 19.000 0.019 0.000 0.823 110 A HN 1.729 nan 8.150 nan 0.000 0.482 111 G N -2.055 106.769 108.800 0.040 0.000 2.231 111 G HA2 0.124 4.085 3.960 0.000 0.000 0.206 111 G HA3 0.124 4.085 3.960 0.000 0.000 0.206 111 G C 0.452 175.372 174.900 0.033 0.000 0.996 111 G CA -0.041 45.084 45.100 0.040 0.000 0.645 111 G HN 1.534 nan 8.290 nan 0.000 0.498 112 A N 0.512 123.351 122.820 0.032 0.000 2.484 112 A HA 0.598 4.918 4.320 0.000 0.000 0.268 112 A C 1.040 178.609 177.584 -0.023 0.000 1.114 112 A CA 1.012 53.057 52.037 0.014 0.000 0.780 112 A CB 0.161 19.167 19.000 0.011 0.000 1.061 112 A HN 0.507 nan 8.150 nan 0.000 0.505 113 Q N 1.710 121.487 119.800 -0.039 0.000 2.282 113 Q HA 0.313 4.653 4.340 0.000 0.000 0.206 113 Q C -0.564 175.371 176.000 -0.109 0.000 0.878 113 Q CA 0.499 56.263 55.803 -0.066 0.000 0.944 113 Q CB 0.434 29.136 28.738 -0.060 0.000 1.100 113 Q HN 0.812 nan 8.270 nan 0.000 0.509 114 I N 1.374 121.876 120.570 -0.114 0.000 2.499 114 I HA 0.328 4.499 4.170 0.000 0.000 0.288 114 I C -0.895 175.166 176.117 -0.092 0.000 1.048 114 I CA -0.691 60.508 61.300 -0.168 0.000 1.062 114 I CB 1.765 39.582 38.000 -0.305 0.000 1.238 114 I HN -0.040 nan 8.210 nan 0.000 0.426 115 M N 6.530 126.073 119.600 -0.094 0.000 2.227 115 M HA 0.425 4.905 4.480 0.000 0.000 0.335 115 M C -0.704 175.576 176.300 -0.034 0.000 1.053 115 M CA -0.814 54.451 55.300 -0.059 0.000 0.973 115 M CB 1.795 34.348 32.600 -0.080 0.000 1.623 115 M HN 0.137 nan 8.290 nan 0.000 0.434 116 V N 5.689 125.602 119.914 -0.001 0.000 2.294 116 V HA 0.405 4.525 4.120 0.000 0.000 0.272 116 V C -0.066 175.984 176.094 -0.074 0.000 1.027 116 V CA -0.490 61.815 62.300 0.009 0.000 0.823 116 V CB 0.979 32.839 31.823 0.061 0.000 1.030 116 V HN 0.677 nan 8.190 nan 0.000 0.457 117 L N 5.737 126.909 121.223 -0.085 0.000 2.257 117 L HA 0.559 4.899 4.340 0.000 0.000 0.290 117 L C 0.643 177.369 176.870 -0.241 0.000 1.044 117 L CA -0.145 54.610 54.840 -0.141 0.000 0.810 117 L CB 1.502 43.509 42.059 -0.087 0.000 1.193 117 L HN 0.718 nan 8.230 nan 0.000 0.425 118 T N 0.493 114.794 114.554 -0.421 0.000 2.925 118 T HA 0.623 4.973 4.350 0.000 0.000 0.285 118 T C -0.469 173.901 174.700 -0.549 0.000 1.021 118 T CA -0.789 60.873 62.100 -0.730 0.000 1.042 118 T CB 2.167 69.985 68.868 -1.751 0.000 1.037 118 T HN 0.801 nan 8.240 nan 0.000 0.481 119 N N -0.341 118.160 118.700 -0.332 0.000 3.020 119 N HA 0.511 5.251 4.740 0.000 0.000 0.248 119 N C -1.664 174.070 175.510 0.373 0.000 1.480 119 N CA -1.362 51.702 53.050 0.024 0.000 0.874 119 N CB 1.607 40.120 38.487 0.044 0.000 1.433 119 N HN 0.903 nan 8.380 nan 0.000 0.530 120 A N -0.011 123.053 122.820 0.408 0.000 2.292 120 A HA 0.830 5.150 4.320 0.000 0.000 0.319 120 A C -0.560 177.230 177.584 0.344 0.000 1.206 120 A CA -0.329 51.946 52.037 0.396 0.000 0.835 120 A CB 0.740 19.956 19.000 0.360 0.000 1.164 120 A HN 0.918 nan 8.150 nan 0.000 0.505 121 A N 1.567 124.563 122.820 0.293 0.000 2.515 121 A HA 0.836 5.156 4.320 0.000 0.000 0.296 121 A C 0.187 177.871 177.584 0.167 0.000 1.094 121 A CA -0.114 52.082 52.037 0.266 0.000 0.718 121 A CB 1.293 20.494 19.000 0.334 0.000 1.307 121 A HN 1.761 nan 8.150 nan 0.000 0.408 122 G N -0.157 108.714 108.800 0.119 0.000 2.395 122 G HA2 0.517 4.477 3.960 0.000 0.000 0.283 122 G HA3 0.517 4.477 3.960 0.000 0.000 0.283 122 G C 0.267 175.197 174.900 0.049 0.000 1.178 122 G CA 0.197 45.335 45.100 0.063 0.000 0.837 122 G HN 1.210 nan 8.290 nan 0.000 0.518 123 G N 0.447 109.268 108.800 0.035 0.000 2.325 123 G HA2 0.445 4.405 3.960 0.000 0.000 0.298 123 G HA3 0.445 4.405 3.960 0.000 0.000 0.298 123 G C 0.421 175.329 174.900 0.014 0.000 1.134 123 G CA -0.452 44.666 45.100 0.030 0.000 0.876 123 G HN 0.414 nan 8.290 nan 0.000 0.452 124 L N 1.690 122.920 121.223 0.012 0.000 2.388 124 L HA 0.336 4.676 4.340 0.000 0.000 0.209 124 L C 1.878 178.751 176.870 0.006 0.000 1.061 124 L CA 0.276 55.119 54.840 0.005 0.000 0.834 124 L CB -0.285 41.774 42.059 -0.001 0.000 1.029 124 L HN 0.437 nan 8.230 nan 0.000 0.473 125 R N 0.490 120.996 120.500 0.011 0.000 2.590 125 R HA 0.180 4.520 4.340 0.000 0.000 0.274 125 R C 1.289 177.595 176.300 0.009 0.000 1.061 125 R CA 0.499 56.605 56.100 0.010 0.000 1.081 125 R CB 1.075 31.384 30.300 0.014 0.000 0.984 125 R HN 0.224 nan 8.270 nan 0.000 0.448 126 A N 3.590 126.414 122.820 0.007 0.000 1.986 126 A HA -0.222 4.098 4.320 0.000 0.000 0.220 126 A C 1.470 179.057 177.584 0.006 0.000 1.171 126 A CA 1.996 54.036 52.037 0.005 0.000 0.640 126 A CB -0.374 18.628 19.000 0.004 0.000 0.811 126 A HN 0.939 nan 8.150 nan 0.000 0.451 127 D N -0.117 120.288 120.400 0.008 0.000 2.234 127 D HA -0.009 4.631 4.640 0.000 0.000 0.205 127 D C 0.768 177.074 176.300 0.010 0.000 0.962 127 D CA 0.119 54.124 54.000 0.009 0.000 0.855 127 D CB -0.585 40.221 40.800 0.011 0.000 0.951 127 D HN 0.447 nan 8.370 nan 0.000 0.500 128 L N 0.807 122.037 121.223 0.013 0.000 2.485 128 L HA 0.122 4.462 4.340 0.000 0.000 0.275 128 L C 0.527 177.403 176.870 0.010 0.000 1.207 128 L CA 0.358 55.207 54.840 0.016 0.000 0.855 128 L CB 0.301 42.374 42.059 0.023 0.000 1.114 128 L HN -0.038 nan 8.230 nan 0.000 0.485 129 Q N 1.404 121.209 119.800 0.009 0.000 2.423 129 Q HA 0.439 4.779 4.340 0.000 0.000 0.278 129 Q C -1.078 174.922 176.000 0.000 0.000 1.097 129 Q CA -1.027 54.777 55.803 0.002 0.000 0.809 129 Q CB 2.986 31.723 28.738 -0.002 0.000 1.391 129 Q HN 0.326 nan 8.270 nan 0.000 0.428 130 V N 1.334 121.244 119.914 -0.007 0.000 2.599 130 V HA 0.206 4.326 4.120 0.000 0.000 0.300 130 V C 1.226 177.307 176.094 -0.022 0.000 1.034 130 V CA 1.920 64.213 62.300 -0.012 0.000 1.115 130 V CB 0.372 32.184 31.823 -0.019 0.000 0.934 130 V HN 1.131 nan 8.190 nan 0.000 0.485 131 G N 3.459 112.241 108.800 -0.030 0.000 2.176 131 G HA2 -0.231 3.729 3.960 0.000 0.000 0.232 131 G HA3 -0.231 3.729 3.960 0.000 0.000 0.232 131 G C 0.222 175.096 174.900 -0.044 0.000 0.986 131 G CA 0.275 45.343 45.100 -0.053 0.000 0.643 131 G HN 0.777 nan 8.290 nan 0.000 0.522 132 Q N 1.723 121.515 119.800 -0.014 0.000 2.274 132 Q HA 0.528 4.868 4.340 0.000 0.000 0.256 132 Q C -2.381 173.636 176.000 0.028 0.000 0.927 132 Q CA -2.062 53.743 55.803 0.003 0.000 0.939 132 Q CB 1.821 30.568 28.738 0.014 0.000 1.201 132 Q HN 0.294 nan 8.270 nan 0.000 0.426 133 P HA 0.152 nan 4.420 nan 0.000 0.284 133 P C -1.164 176.192 177.300 0.094 0.000 1.253 133 P CA -0.311 62.843 63.100 0.091 0.000 0.800 133 P CB 1.396 33.149 31.700 0.089 0.000 0.961 134 V N 4.291 124.275 119.914 0.118 0.000 2.577 134 V HA 0.272 4.392 4.120 0.000 0.000 0.303 134 V C 0.450 176.590 176.094 0.078 0.000 1.042 134 V CA -0.833 61.519 62.300 0.086 0.000 0.872 134 V CB 1.843 33.714 31.823 0.080 0.000 0.998 134 V HN 0.403 nan 8.190 nan 0.000 0.423 135 L N 5.021 126.278 121.223 0.056 0.000 2.367 135 L HA 0.418 4.758 4.340 0.000 0.000 0.275 135 L C -0.058 176.802 176.870 -0.018 0.000 1.129 135 L CA -0.117 54.746 54.840 0.037 0.000 0.839 135 L CB 0.701 42.788 42.059 0.047 0.000 1.133 135 L HN 0.485 nan 8.230 nan 0.000 0.453 136 I N 2.554 123.070 120.570 -0.090 0.000 2.379 136 I HA -0.022 4.148 4.170 0.000 0.000 0.290 136 I C 1.319 177.246 176.117 -0.316 0.000 1.063 136 I CA 0.124 61.260 61.300 -0.273 0.000 1.351 136 I CB 1.346 39.016 38.000 -0.551 0.000 1.410 136 I HN 0.807 nan 8.210 nan 0.000 0.505 137 S N 3.298 118.878 115.700 -0.201 0.000 2.458 137 S HA 0.077 4.547 4.470 0.000 0.000 0.223 137 S C 0.434 174.973 174.600 -0.101 0.000 1.019 137 S CA 0.189 58.333 58.200 -0.094 0.000 0.937 137 S CB 0.253 63.434 63.200 -0.031 0.000 0.788 137 S HN 0.735 nan 8.310 nan 0.000 0.511 138 D N -0.496 119.772 120.400 -0.221 0.000 2.764 138 D HA 0.282 4.922 4.640 0.000 0.000 0.293 138 D C -1.553 174.708 176.300 -0.065 0.000 1.287 138 D CA -0.502 53.446 54.000 -0.087 0.000 0.768 138 D CB 1.248 42.055 40.800 0.012 0.000 1.288 138 D HN 0.520 nan 8.370 nan 0.000 0.426 139 H N -0.899 118.234 119.070 0.105 0.000 2.946 139 H HA 0.722 5.278 4.556 -0.000 0.000 0.365 139 H C -1.051 174.345 175.328 0.113 0.000 1.197 139 H CA -1.054 55.077 56.048 0.137 0.000 1.131 139 H CB 1.520 31.446 29.762 0.274 0.000 1.849 139 H HN 0.183 nan 8.280 nan 0.000 0.555 140 L N 2.559 123.962 121.223 0.301 0.000 2.342 140 L HA 0.191 4.531 4.340 0.000 0.000 0.276 140 L C -0.171 176.716 176.870 0.028 0.000 0.997 140 L CA -0.860 54.077 54.840 0.162 0.000 0.838 140 L CB 1.390 43.486 42.059 0.062 0.000 1.224 140 L HN 0.594 nan 8.230 nan 0.000 0.416 141 N N 4.826 123.538 118.700 0.021 0.000 2.439 141 N HA 0.210 4.950 4.740 0.000 0.000 0.243 141 N C -0.175 175.317 175.510 -0.031 0.000 1.088 141 N CA -0.076 52.907 53.050 -0.111 0.000 0.940 141 N CB 0.698 39.138 38.487 -0.079 0.000 1.180 141 N HN 0.601 nan 8.380 nan 0.000 0.505 142 L N 2.800 123.993 121.223 -0.049 0.000 2.984 142 L HA 0.169 4.509 4.340 0.000 0.000 0.246 142 L C 1.494 178.365 176.870 0.002 0.000 1.268 142 L CA -0.072 54.761 54.840 -0.013 0.000 1.054 142 L CB -0.083 41.963 42.059 -0.021 0.000 1.393 142 L HN 0.535 nan 8.230 nan 0.000 0.532 143 T N -3.922 110.640 114.554 0.013 0.000 3.044 143 T HA 0.233 4.583 4.350 0.000 0.000 0.250 143 T C 1.303 176.055 174.700 0.087 0.000 1.081 143 T CA 0.483 62.621 62.100 0.062 0.000 1.040 143 T CB 0.434 69.374 68.868 0.120 0.000 0.962 143 T HN 0.300 nan 8.240 nan 0.000 0.506 144 A N 0.763 123.629 122.820 0.076 0.000 2.847 144 A HA -0.178 4.142 4.320 0.000 0.000 0.263 144 A C 0.472 178.105 177.584 0.082 0.000 1.391 144 A CA 1.250 53.329 52.037 0.070 0.000 0.866 144 A CB -2.284 16.747 19.000 0.052 0.000 1.057 144 A HN 0.728 nan 8.150 nan 0.000 0.673 145 R N -1.342 119.239 120.500 0.135 0.000 2.905 145 R HA 0.847 5.187 4.340 0.000 0.000 0.260 145 R C -0.388 176.013 176.300 0.167 0.000 1.086 145 R CA 0.049 56.216 56.100 0.111 0.000 0.978 145 R CB 1.887 32.221 30.300 0.055 0.000 1.215 145 R HN 0.672 nan 8.270 nan 0.000 0.480 146 S N 0.026 115.732 115.700 0.010 0.000 2.533 146 S HA 0.385 4.855 4.470 0.000 0.000 0.271 146 S C -2.342 172.177 174.600 -0.135 0.000 1.143 146 S CA -1.289 56.925 58.200 0.024 0.000 0.891 146 S CB 1.810 65.037 63.200 0.046 0.000 1.105 146 S HN 0.518 nan 8.310 nan 0.000 0.468 147 P HA 0.211 nan 4.420 nan 0.000 0.245 147 P C -0.111 177.124 177.300 -0.108 0.000 1.206 147 P CA 0.130 63.134 63.100 -0.161 0.000 0.781 147 P CB 0.060 31.697 31.700 -0.106 0.000 0.994 148 L N 0.950 122.128 121.223 -0.074 0.000 2.357 148 L HA 0.418 4.758 4.340 0.000 0.000 0.273 148 L C 0.471 177.284 176.870 -0.096 0.000 1.080 148 L CA -1.096 53.694 54.840 -0.084 0.000 0.803 148 L CB 1.631 43.648 42.059 -0.071 0.000 1.174 148 L HN -0.236 nan 8.230 nan 0.000 0.443 149 V N -0.854 118.992 119.914 -0.113 0.000 2.735 149 V HA 1.008 5.128 4.120 0.000 0.000 0.310 149 V C 0.214 176.224 176.094 -0.139 0.000 1.061 149 V CA 0.070 62.304 62.300 -0.110 0.000 0.913 149 V CB 0.900 32.665 31.823 -0.097 0.000 1.005 149 V HN 1.061 nan 8.190 nan 0.000 0.428 150 G N 2.971 111.690 108.800 -0.134 0.000 2.593 150 G HA2 0.109 4.069 3.960 0.000 0.000 0.237 150 G HA3 0.109 4.069 3.960 0.000 0.000 0.237 150 G C 0.557 175.260 174.900 -0.328 0.000 1.312 150 G CA 0.026 45.027 45.100 -0.165 0.000 0.896 150 G HN 2.285 nan 8.290 nan 0.000 0.574 151 G N 0.061 108.618 108.800 -0.405 0.000 3.392 151 G HA2 0.437 4.397 3.960 0.000 0.000 0.247 151 G HA3 0.437 4.397 3.960 0.000 0.000 0.247 151 G C 0.373 174.652 174.900 -1.035 0.000 1.161 151 G CA 0.603 45.148 45.100 -0.926 0.000 1.739 151 G HN 0.637 nan 8.290 nan 0.000 0.619 152 E N 1.058 120.815 120.200 -0.739 0.000 1.964 152 E HA 0.137 4.487 4.350 0.000 0.000 0.264 152 E C -0.646 175.737 176.600 -0.362 0.000 1.120 152 E CA -0.550 55.601 56.400 -0.415 0.000 1.061 152 E CB 0.197 29.760 29.700 -0.227 0.000 1.190 152 E HN 0.296 nan 8.360 nan 0.000 0.459 153 F N 1.527 121.473 119.950 -0.007 0.000 2.661 153 F HA 0.076 4.603 4.527 0.000 0.000 0.356 153 F C 0.356 176.152 175.800 -0.007 0.000 1.244 153 F CA -0.568 57.430 58.000 -0.004 0.000 1.290 153 F CB -0.238 38.760 39.000 -0.003 0.000 1.677 153 F HN 0.009 nan 8.300 nan 0.000 0.649 154 V N 1.361 121.339 119.914 0.107 0.000 2.530 154 V HA 0.014 4.134 4.120 0.000 0.000 0.282 154 V C 0.283 176.413 176.094 0.059 0.000 1.048 154 V CA -0.779 61.556 62.300 0.057 0.000 0.997 154 V CB 1.126 32.957 31.823 0.014 0.000 0.987 154 V HN 0.461 nan 8.190 nan 0.000 0.477 155 D N 3.938 124.360 120.400 0.037 0.000 2.350 155 D HA 0.269 4.909 4.640 0.000 0.000 0.249 155 D C 0.305 176.603 176.300 -0.004 0.000 1.119 155 D CA -0.055 53.958 54.000 0.021 0.000 0.886 155 D CB 0.801 41.607 40.800 0.011 0.000 1.195 155 D HN 0.476 nan 8.370 nan 0.000 0.437 156 L N 3.490 124.709 121.223 -0.008 0.000 3.202 156 L HA 0.150 4.490 4.340 0.000 0.000 0.278 156 L C 1.551 178.394 176.870 -0.046 0.000 1.268 156 L CA -0.241 54.573 54.840 -0.042 0.000 1.034 156 L CB 0.243 42.280 42.059 -0.037 0.000 1.407 156 L HN 0.515 nan 8.230 nan 0.000 0.581 157 T N -0.604 113.934 114.554 -0.027 0.000 2.684 157 T HA -0.128 4.222 4.350 0.000 0.000 0.267 157 T C 0.722 175.412 174.700 -0.017 0.000 1.036 157 T CA 1.403 63.493 62.100 -0.017 0.000 1.148 157 T CB 0.004 68.866 68.868 -0.010 0.000 0.863 157 T HN 0.230 nan 8.240 nan 0.000 0.436 158 D N 0.204 120.585 120.400 -0.031 0.000 2.943 158 D HA 0.527 5.167 4.640 0.000 0.000 0.347 158 D C 1.015 177.275 176.300 -0.066 0.000 1.305 158 D CA -0.112 53.874 54.000 -0.023 0.000 0.870 158 D CB 0.655 41.444 40.800 -0.020 0.000 1.081 158 D HN 0.223 nan 8.370 nan 0.000 0.492 159 A N 0.019 122.774 122.820 -0.109 0.000 1.948 159 A HA -0.195 4.125 4.320 0.000 0.000 0.220 159 A C 0.497 177.808 177.584 -0.455 0.000 1.177 159 A CA 1.155 53.019 52.037 -0.290 0.000 0.636 159 A CB -0.343 18.420 19.000 -0.394 0.000 0.815 159 A HN 0.330 nan 8.150 nan 0.000 0.449 160 Y N 0.280 120.529 120.300 -0.084 0.000 2.593 160 Y HA 0.422 4.972 4.550 -0.000 0.000 0.331 160 Y C 0.863 176.731 175.900 -0.053 0.000 0.986 160 Y CA -0.650 57.412 58.100 -0.062 0.000 1.262 160 Y CB 0.724 39.156 38.460 -0.047 0.000 1.098 160 Y HN 0.126 nan 8.280 nan 0.000 0.506 161 S N 4.799 120.496 115.700 -0.007 0.000 3.074 161 S HA -0.078 4.392 4.470 0.000 0.000 0.359 161 S C -1.457 173.152 174.600 0.015 0.000 1.207 161 S CA -0.727 57.459 58.200 -0.022 0.000 1.061 161 S CB 0.498 63.651 63.200 -0.079 0.000 0.769 161 S HN 0.453 nan 8.310 nan 0.000 0.512 162 P HA -0.086 nan 4.420 nan 0.000 0.218 162 P C 1.765 179.077 177.300 0.020 0.000 1.149 162 P CA 0.476 63.591 63.100 0.025 0.000 0.817 162 P CB 0.101 31.812 31.700 0.018 0.000 0.785 163 R N 0.138 120.638 120.500 0.000 0.000 2.083 163 R HA -0.096 4.244 4.340 0.000 0.000 0.237 163 R C 2.060 178.366 176.300 0.010 0.000 1.137 163 R CA 1.476 57.575 56.100 -0.002 0.000 0.951 163 R CB -1.170 29.112 30.300 -0.029 0.000 0.851 163 R HN 0.241 nan 8.270 nan 0.000 0.434 164 L N -0.184 121.028 121.223 -0.018 0.000 2.141 164 L HA -0.099 4.242 4.340 0.000 0.000 0.209 164 L C 2.630 179.565 176.870 0.107 0.000 1.094 164 L CA 1.178 56.026 54.840 0.012 0.000 0.763 164 L CB -0.330 41.670 42.059 -0.098 0.000 0.908 164 L HN 0.123 nan 8.230 nan 0.000 0.437 165 R N -0.411 120.135 120.500 0.078 0.000 2.115 165 R HA -0.138 4.202 4.340 0.000 0.000 0.230 165 R C 2.316 178.663 176.300 0.079 0.000 1.111 165 R CA 0.739 56.890 56.100 0.085 0.000 0.976 165 R CB -0.160 30.180 30.300 0.067 0.000 0.870 165 R HN 0.205 nan 8.270 nan 0.000 0.445 166 E N 1.116 121.356 120.200 0.067 0.000 2.072 166 E HA -0.144 4.206 4.350 0.000 0.000 0.191 166 E C 1.890 178.537 176.600 0.078 0.000 0.985 166 E CA 1.225 57.662 56.400 0.061 0.000 0.801 166 E CB -0.010 29.718 29.700 0.047 0.000 0.750 166 E HN 0.311 nan 8.360 nan 0.000 0.452 167 L N 0.144 121.433 121.223 0.110 0.000 2.046 167 L HA -0.161 4.179 4.340 0.000 0.000 0.208 167 L C 2.659 179.602 176.870 0.122 0.000 1.077 167 L CA 1.130 56.054 54.840 0.140 0.000 0.747 167 L CB -0.561 41.646 42.059 0.246 0.000 0.896 167 L HN 0.085 nan 8.230 nan 0.000 0.432 168 A N 0.048 122.950 122.820 0.137 0.000 1.902 168 A HA -0.211 4.109 4.320 0.000 0.000 0.217 168 A C 2.371 179.997 177.584 0.069 0.000 1.181 168 A CA 1.469 53.567 52.037 0.102 0.000 0.623 168 A CB -0.489 18.581 19.000 0.117 0.000 0.818 168 A HN 0.316 nan 8.150 nan 0.000 0.443 169 R N -0.610 119.930 120.500 0.065 0.000 2.237 169 R HA -0.078 4.262 4.340 0.000 0.000 0.219 169 R C 2.192 178.517 176.300 0.041 0.000 1.080 169 R CA 1.157 57.286 56.100 0.049 0.000 0.995 169 R CB -0.165 30.161 30.300 0.044 0.000 0.875 169 R HN 0.706 nan 8.270 nan 0.000 0.462 170 Q N -0.762 119.066 119.800 0.046 0.000 2.172 170 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 170 Q C 2.034 178.051 176.000 0.029 0.000 0.964 170 Q CA 1.245 57.070 55.803 0.037 0.000 0.855 170 Q CB 0.078 28.842 28.738 0.043 0.000 0.918 170 Q HN 0.137 nan 8.270 nan 0.000 0.444 171 S N 0.491 116.208 115.700 0.029 0.000 2.371 171 S HA -0.109 4.361 4.470 0.000 0.000 0.224 171 S C 0.350 174.961 174.600 0.019 0.000 1.029 171 S CA 0.965 59.176 58.200 0.018 0.000 0.978 171 S CB 0.212 63.418 63.200 0.011 0.000 0.833 171 S HN 0.239 nan 8.310 nan 0.000 0.466 172 D N -0.267 120.148 120.400 0.026 0.000 2.330 172 D HA 0.412 5.052 4.640 0.000 0.000 0.249 172 D C -2.415 173.901 176.300 0.027 0.000 1.306 172 D CA -2.036 51.979 54.000 0.024 0.000 0.956 172 D CB 1.633 42.448 40.800 0.026 0.000 1.261 172 D HN -0.027 nan 8.370 nan 0.000 0.544 173 P HA -0.098 nan 4.420 nan 0.000 0.223 173 P C 0.738 178.051 177.300 0.021 0.000 1.144 173 P CA 1.065 64.179 63.100 0.022 0.000 0.783 173 P CB 0.287 31.998 31.700 0.018 0.000 0.771 174 Q N -1.333 118.479 119.800 0.020 0.000 2.280 174 Q HA 0.141 4.481 4.340 0.000 0.000 0.201 174 Q C 0.281 176.295 176.000 0.023 0.000 0.890 174 Q CA -0.237 55.577 55.803 0.019 0.000 0.947 174 Q CB -0.001 28.746 28.738 0.014 0.000 1.081 174 Q HN 0.335 nan 8.270 nan 0.000 0.502 175 L N 1.536 122.777 121.223 0.029 0.000 2.455 175 L HA 0.115 4.455 4.340 0.000 0.000 0.272 175 L C 0.284 177.175 176.870 0.034 0.000 1.174 175 L CA -0.471 54.391 54.840 0.036 0.000 0.869 175 L CB 0.447 42.534 42.059 0.047 0.000 1.130 175 L HN 0.097 nan 8.230 nan 0.000 0.474 176 A N 4.690 127.530 122.820 0.034 0.000 2.264 176 A HA 0.603 4.923 4.320 0.000 0.000 0.304 176 A C -0.314 177.290 177.584 0.033 0.000 1.100 176 A CA -0.552 51.503 52.037 0.030 0.000 0.839 176 A CB 0.767 19.783 19.000 0.028 0.000 1.121 176 A HN 0.757 nan 8.150 nan 0.000 0.496 177 E N -0.934 119.282 120.200 0.026 0.000 2.281 177 E HA 0.650 5.000 4.350 0.000 0.000 0.262 177 E C -0.244 176.366 176.600 0.016 0.000 0.933 177 E CA -0.751 55.660 56.400 0.019 0.000 0.809 177 E CB 2.295 32.003 29.700 0.014 0.000 1.242 177 E HN 0.912 nan 8.360 nan 0.000 0.418 178 G N -0.148 108.656 108.800 0.006 0.000 2.632 178 G HA2 0.375 4.335 3.960 0.000 0.000 0.292 178 G HA3 0.375 4.335 3.960 0.000 0.000 0.292 178 G C -1.425 173.476 174.900 0.002 0.000 1.465 178 G CA -0.603 44.505 45.100 0.014 0.000 0.824 178 G HN 0.291 nan 8.290 nan 0.000 0.509 179 V N 1.251 121.175 119.914 0.016 0.000 2.461 179 V HA 0.333 4.453 4.120 0.000 0.000 0.275 179 V C -0.484 175.656 176.094 0.076 0.000 1.047 179 V CA -0.456 61.859 62.300 0.026 0.000 0.955 179 V CB 0.971 32.810 31.823 0.027 0.000 0.988 179 V HN 0.658 nan 8.190 nan 0.000 0.471 180 Y N 4.573 124.844 120.300 -0.048 0.000 2.326 180 Y HA 0.638 5.188 4.550 -0.000 0.000 0.337 180 Y C 0.297 176.207 175.900 0.017 0.000 1.023 180 Y CA -0.642 57.448 58.100 -0.017 0.000 1.143 180 Y CB 1.023 39.456 38.460 -0.045 0.000 1.183 180 Y HN 0.693 nan 8.280 nan 0.000 0.485 181 A N 4.789 127.330 122.820 -0.465 0.000 2.260 181 A HA 0.633 4.953 4.320 0.000 0.000 0.314 181 A C 0.088 177.303 177.584 -0.614 0.000 1.257 181 A CA -0.147 51.677 52.037 -0.355 0.000 0.871 181 A CB -0.002 18.870 19.000 -0.214 0.000 1.166 181 A HN 1.037 nan 8.150 nan 0.000 0.522 182 G N 1.878 110.491 108.800 -0.312 0.000 2.335 182 G HA2 0.539 4.499 3.960 0.000 0.000 0.314 182 G HA3 0.539 4.499 3.960 0.000 0.000 0.314 182 G C -0.776 174.048 174.900 -0.126 0.000 1.129 182 G CA -0.176 44.815 45.100 -0.182 0.000 0.912 182 G HN 0.484 nan 8.290 nan 0.000 0.443 183 L N 3.104 124.274 121.223 -0.089 0.000 2.304 183 L HA 0.539 4.879 4.340 0.000 0.000 0.268 183 L C -1.375 175.492 176.870 -0.006 0.000 1.010 183 L CA -2.117 52.693 54.840 -0.051 0.000 0.813 183 L CB 2.248 44.265 42.059 -0.069 0.000 1.315 183 L HN 0.258 nan 8.230 nan 0.000 0.445 184 P HA 0.065 nan 4.420 nan 0.000 0.215 184 P C 0.235 177.564 177.300 0.048 0.000 1.157 184 P CA 1.204 64.333 63.100 0.048 0.000 0.859 184 P CB 0.112 31.841 31.700 0.048 0.000 0.786 185 G N -0.530 108.175 108.800 -0.158 0.000 2.741 185 G HA2 -0.158 3.802 3.960 0.000 0.000 0.222 185 G HA3 -0.158 3.802 3.960 0.000 0.000 0.222 185 G C -1.989 172.729 174.900 -0.304 0.000 1.364 185 G CA -0.018 44.874 45.100 -0.346 0.000 0.866 185 G HN 0.134 nan 8.290 nan 0.000 0.555 186 P HA 0.092 nan 4.420 nan 0.000 0.251 186 P C 0.608 177.521 177.300 -0.644 0.000 1.223 186 P CA 0.779 63.426 63.100 -0.755 0.000 0.796 186 P CB -0.135 31.039 31.700 -0.876 0.000 1.068 187 H N -0.765 118.117 119.070 -0.313 0.000 2.790 187 H HA 0.118 4.674 4.556 -0.000 0.000 0.358 187 H C -0.405 174.789 175.328 -0.223 0.000 1.103 187 H CA -0.424 55.477 56.048 -0.245 0.000 1.426 187 H CB -0.117 29.580 29.762 -0.109 0.000 1.424 187 H HN 0.016 nan 8.280 nan 0.000 0.599 188 Y N 0.945 121.250 120.300 0.007 0.000 2.296 188 Y HA 0.017 4.567 4.550 -0.000 0.000 0.343 188 Y C 0.862 176.808 175.900 0.077 0.000 1.292 188 Y CA -0.371 57.724 58.100 -0.009 0.000 1.490 188 Y CB 0.624 39.087 38.460 0.005 0.000 1.359 188 Y HN 0.645 nan 8.280 nan 0.000 0.599 189 E N 0.033 120.375 120.200 0.237 0.000 2.373 189 E HA 0.174 4.524 4.350 0.000 0.000 0.263 189 E C -0.212 176.463 176.600 0.125 0.000 1.073 189 E CA -0.447 56.049 56.400 0.161 0.000 0.894 189 E CB 0.442 30.197 29.700 0.091 0.000 1.008 189 E HN 0.512 nan 8.360 nan 0.000 0.420 190 T N -1.259 113.351 114.554 0.093 0.000 2.899 190 T HA 0.246 4.596 4.350 0.000 0.000 0.284 190 T C -1.888 172.834 174.700 0.036 0.000 1.004 190 T CA -1.804 60.329 62.100 0.055 0.000 1.043 190 T CB 1.111 70.000 68.868 0.035 0.000 1.013 190 T HN 0.093 nan 8.240 nan 0.000 0.518 191 P HA -0.043 nan 4.420 nan 0.000 0.216 191 P C 1.635 178.943 177.300 0.012 0.000 1.150 191 P CA 1.444 64.551 63.100 0.012 0.000 0.837 191 P CB -0.259 31.445 31.700 0.006 0.000 0.786 192 A N -0.066 122.761 122.820 0.013 0.000 1.902 192 A HA -0.234 4.086 4.320 0.000 0.000 0.217 192 A C 2.112 179.704 177.584 0.014 0.000 1.181 192 A CA 1.663 53.706 52.037 0.011 0.000 0.623 192 A CB -1.179 17.826 19.000 0.009 0.000 0.818 192 A HN 0.186 nan 8.150 nan 0.000 0.443 193 E N -0.393 119.820 120.200 0.021 0.000 2.110 193 E HA -0.144 4.206 4.350 0.000 0.000 0.193 193 E C 1.796 178.406 176.600 0.017 0.000 0.988 193 E CA 0.952 57.367 56.400 0.025 0.000 0.804 193 E CB -0.178 29.548 29.700 0.043 0.000 0.745 193 E HN 0.515 nan 8.360 nan 0.000 0.458 194 I N 1.003 121.583 120.570 0.016 0.000 2.252 194 I HA -0.211 3.959 4.170 0.000 0.000 0.245 194 I C 2.229 178.348 176.117 0.004 0.000 1.102 194 I CA 1.344 62.648 61.300 0.008 0.000 1.385 194 I CB -0.846 37.159 38.000 0.007 0.000 1.064 194 I HN 0.092 nan 8.210 nan 0.000 0.414 195 R N 0.026 120.529 120.500 0.005 0.000 2.096 195 R HA -0.168 4.172 4.340 0.000 0.000 0.235 195 R C 2.271 178.574 176.300 0.004 0.000 1.127 195 R CA 1.344 57.447 56.100 0.004 0.000 0.968 195 R CB -0.361 29.942 30.300 0.004 0.000 0.861 195 R HN 0.371 nan 8.270 nan 0.000 0.440 196 M N 0.894 120.497 119.600 0.006 0.000 2.086 196 M HA -0.162 4.318 4.480 0.000 0.000 0.261 196 M C 1.889 178.191 176.300 0.003 0.000 1.067 196 M CA 1.710 57.014 55.300 0.006 0.000 1.116 196 M CB -0.029 32.576 32.600 0.009 0.000 1.348 196 M HN 0.119 nan 8.290 nan 0.000 0.407 197 L N 0.003 121.226 121.223 -0.001 0.000 2.131 197 L HA -0.229 4.111 4.340 0.000 0.000 0.210 197 L C 2.524 179.390 176.870 -0.006 0.000 1.092 197 L CA 1.391 56.226 54.840 -0.008 0.000 0.759 197 L CB -0.806 41.241 42.059 -0.021 0.000 0.903 197 L HN 0.485 nan 8.230 nan 0.000 0.435 198 Q N -0.678 119.121 119.800 -0.003 0.000 2.084 198 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 198 Q C 2.169 178.171 176.000 0.003 0.000 0.978 198 Q CA 1.942 57.745 55.803 0.000 0.000 0.844 198 Q CB -0.152 28.587 28.738 0.001 0.000 0.898 198 Q HN 0.445 nan 8.270 nan 0.000 0.426 199 T N 1.290 115.846 114.554 0.004 0.000 2.867 199 T HA -0.056 4.294 4.350 0.000 0.000 0.268 199 T C 1.653 176.357 174.700 0.007 0.000 1.057 199 T CA 0.764 62.868 62.100 0.006 0.000 1.136 199 T CB -0.047 68.825 68.868 0.006 0.000 0.874 199 T HN 0.201 nan 8.240 nan 0.000 0.466 200 L N 0.167 121.394 121.223 0.007 0.000 2.478 200 L HA 0.206 4.546 4.340 0.000 0.000 0.223 200 L C 1.940 178.817 176.870 0.012 0.000 1.140 200 L CA 0.598 55.444 54.840 0.010 0.000 0.842 200 L CB -0.419 41.645 42.059 0.008 0.000 0.953 200 L HN 0.496 nan 8.230 nan 0.000 0.452 201 G N -0.202 108.604 108.800 0.009 0.000 2.148 201 G HA2 -0.175 3.785 3.960 0.000 0.000 0.203 201 G HA3 -0.175 3.785 3.960 0.000 0.000 0.203 201 G C 0.229 175.135 174.900 0.010 0.000 0.993 201 G CA -0.160 44.947 45.100 0.012 0.000 0.661 201 G HN 0.450 nan 8.290 nan 0.000 0.518 202 A N -0.003 122.817 122.820 0.000 0.000 2.331 202 A HA 0.660 4.980 4.320 0.000 0.000 0.283 202 A C 0.874 178.455 177.584 -0.006 0.000 1.142 202 A CA 0.427 52.458 52.037 -0.010 0.000 0.812 202 A CB 0.523 19.500 19.000 -0.039 0.000 1.074 202 A HN 0.148 nan 8.150 nan 0.000 0.497 203 D N 1.061 121.463 120.400 0.003 0.000 2.454 203 D HA 0.216 4.856 4.640 0.000 0.000 0.219 203 D C -0.022 176.290 176.300 0.019 0.000 1.081 203 D CA 0.789 54.797 54.000 0.014 0.000 0.867 203 D CB 0.377 41.191 40.800 0.024 0.000 1.054 203 D HN 0.470 nan 8.370 nan 0.000 0.500 204 L N 0.443 121.675 121.223 0.014 0.000 2.371 204 L HA 0.568 4.908 4.340 0.000 0.000 0.262 204 L C -0.909 175.884 176.870 -0.127 0.000 1.006 204 L CA -0.949 53.906 54.840 0.026 0.000 0.818 204 L CB 3.234 45.392 42.059 0.166 0.000 1.354 204 L HN -0.376 nan 8.230 nan 0.000 0.415 205 V N 0.449 120.283 119.914 -0.133 0.000 2.686 205 V HA 0.924 5.044 4.120 0.000 0.000 0.306 205 V C -0.034 175.948 176.094 -0.187 0.000 1.065 205 V CA -0.319 61.818 62.300 -0.271 0.000 0.894 205 V CB 1.749 33.500 31.823 -0.121 0.000 1.004 205 V HN 0.937 nan 8.190 nan 0.000 0.424 206 G N 2.892 111.482 108.800 -0.350 0.000 2.721 206 G HA2 0.662 4.622 3.960 0.000 0.000 0.296 206 G HA3 0.662 4.622 3.960 0.000 0.000 0.296 206 G C -0.825 174.122 174.900 0.078 0.000 1.383 206 G CA -0.700 44.437 45.100 0.061 0.000 0.788 206 G HN 0.537 nan 8.290 nan 0.000 0.500 207 M N 1.442 121.181 119.600 0.231 0.000 2.876 207 M HA 0.352 4.832 4.480 0.000 0.000 0.367 207 M C 0.329 176.805 176.300 0.293 0.000 1.242 207 M CA -0.396 55.037 55.300 0.221 0.000 0.889 207 M CB 0.768 33.517 32.600 0.249 0.000 1.353 207 M HN 0.597 nan 8.290 nan 0.000 0.511 208 S N -2.734 113.150 115.700 0.307 0.000 3.211 208 S HA 0.607 5.077 4.470 0.000 0.000 0.320 208 S C 0.616 175.295 174.600 0.131 0.000 1.225 208 S CA 0.247 58.567 58.200 0.200 0.000 1.044 208 S CB 1.403 64.732 63.200 0.215 0.000 1.410 208 S HN 0.241 nan 8.310 nan 0.000 0.640 209 T N 0.437 114.997 114.554 0.010 0.000 12.001 209 T HA -0.307 4.043 4.350 0.000 0.000 0.418 209 T C 1.651 176.330 174.700 -0.034 0.000 1.451 209 T CA 3.193 65.256 62.100 -0.062 0.000 2.406 209 T CB -2.708 66.000 68.868 -0.266 0.000 2.860 209 T HN 1.792 nan 8.240 nan 0.000 0.883 210 V N 0.194 120.057 119.914 -0.086 0.000 2.332 210 V HA -0.274 3.846 4.120 0.000 0.000 0.248 210 V C 1.989 177.995 176.094 -0.147 0.000 1.055 210 V CA 2.836 64.981 62.300 -0.257 0.000 1.038 210 V CB -1.108 30.349 31.823 -0.610 0.000 0.651 210 V HN 0.805 nan 8.190 nan 0.000 0.450 211 H N 0.584 119.642 119.070 -0.019 0.000 2.389 211 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 211 H C 2.418 177.730 175.328 -0.026 0.000 1.081 211 H CA 1.595 57.633 56.048 -0.017 0.000 1.345 211 H CB 0.011 29.754 29.762 -0.030 0.000 1.393 211 H HN 0.471 nan 8.280 nan 0.000 0.520 212 E N -0.064 120.175 120.200 0.066 0.000 2.077 212 E HA -0.127 4.223 4.350 0.000 0.000 0.193 212 E C 2.214 178.800 176.600 -0.023 0.000 0.989 212 E CA 1.631 58.029 56.400 -0.003 0.000 0.800 212 E CB -0.162 29.515 29.700 -0.039 0.000 0.746 212 E HN 0.317 nan 8.360 nan 0.000 0.452 213 T N 0.769 115.317 114.554 -0.009 0.000 2.708 213 T HA -0.105 4.245 4.350 0.000 0.000 0.266 213 T C 1.895 176.561 174.700 -0.057 0.000 1.037 213 T CA 1.045 63.099 62.100 -0.077 0.000 1.146 213 T CB -0.261 68.568 68.868 -0.066 0.000 0.865 213 T HN 0.094 nan 8.240 nan 0.000 0.435 214 I N 1.317 121.914 120.570 0.044 0.000 2.163 214 I HA -0.209 3.961 4.170 0.000 0.000 0.243 214 I C 2.934 179.048 176.117 -0.005 0.000 1.085 214 I CA 1.253 62.579 61.300 0.044 0.000 1.347 214 I CB -0.528 37.540 38.000 0.114 0.000 1.044 214 I HN 0.195 nan 8.210 nan 0.000 0.408 215 A N 0.762 123.578 122.820 -0.007 0.000 1.902 215 A HA -0.169 4.151 4.320 0.000 0.000 0.217 215 A C 2.556 180.105 177.584 -0.059 0.000 1.181 215 A CA 1.900 53.914 52.037 -0.038 0.000 0.623 215 A CB -0.853 18.120 19.000 -0.045 0.000 0.818 215 A HN 0.445 nan 8.150 nan 0.000 0.443 216 A N -0.286 122.491 122.820 -0.071 0.000 1.877 216 A HA -0.179 4.141 4.320 0.000 0.000 0.216 216 A C 2.252 179.781 177.584 -0.092 0.000 1.186 216 A CA 1.524 53.507 52.037 -0.090 0.000 0.620 216 A CB -0.478 18.456 19.000 -0.110 0.000 0.822 216 A HN 0.445 nan 8.150 nan 0.000 0.443 217 R N -0.478 119.962 120.500 -0.099 0.000 2.081 217 R HA -0.093 4.247 4.340 0.000 0.000 0.235 217 R C 2.418 178.678 176.300 -0.066 0.000 1.131 217 R CA 1.404 57.447 56.100 -0.095 0.000 0.960 217 R CB -1.046 29.193 30.300 -0.101 0.000 0.856 217 R HN 0.529 nan 8.270 nan 0.000 0.436 218 A N 1.086 123.873 122.820 -0.055 0.000 2.019 218 A HA -0.026 4.294 4.320 0.000 0.000 0.219 218 A C 2.046 179.599 177.584 -0.051 0.000 1.164 218 A CA 1.634 53.642 52.037 -0.047 0.000 0.644 218 A CB -0.260 18.712 19.000 -0.047 0.000 0.805 218 A HN 0.347 nan 8.150 nan 0.000 0.449 219 A N -1.749 121.037 122.820 -0.057 0.000 2.307 219 A HA 0.447 4.767 4.320 0.000 0.000 0.218 219 A C 1.581 179.133 177.584 -0.054 0.000 1.228 219 A CA 0.975 52.979 52.037 -0.055 0.000 0.857 219 A CB -0.935 18.029 19.000 -0.060 0.000 0.897 219 A HN 1.839 nan 8.150 nan 0.000 0.495 220 G N -1.744 107.022 108.800 -0.057 0.000 2.147 220 G HA2 0.113 4.073 3.960 0.000 0.000 0.244 220 G HA3 0.113 4.073 3.960 0.000 0.000 0.244 220 G C 0.275 175.134 174.900 -0.068 0.000 1.005 220 G CA 0.376 45.442 45.100 -0.057 0.000 0.713 220 G HN 1.611 nan 8.290 nan 0.000 0.515 221 A N -0.524 122.247 122.820 -0.082 0.000 2.325 221 A HA 0.807 5.127 4.320 0.000 0.000 0.333 221 A C 0.209 177.720 177.584 -0.121 0.000 1.155 221 A CA -0.451 51.528 52.037 -0.096 0.000 0.814 221 A CB 0.984 19.928 19.000 -0.092 0.000 1.206 221 A HN 0.400 nan 8.150 nan 0.000 0.482 222 E N -0.006 120.110 120.200 -0.141 0.000 2.319 222 E HA 0.506 4.856 4.350 0.000 0.000 0.268 222 E C -1.052 175.442 176.600 -0.178 0.000 1.050 222 E CA -0.483 55.819 56.400 -0.165 0.000 0.878 222 E CB 1.634 31.221 29.700 -0.189 0.000 1.066 222 E HN 0.349 nan 8.360 nan 0.000 0.406 223 V N 2.685 122.486 119.914 -0.187 0.000 2.656 223 V HA 0.308 4.428 4.120 0.000 0.000 0.307 223 V C -1.037 175.016 176.094 -0.070 0.000 1.051 223 V CA -0.876 61.323 62.300 -0.168 0.000 0.893 223 V CB 1.741 33.387 31.823 -0.295 0.000 0.999 223 V HN 0.413 nan 8.190 nan 0.000 0.426 224 L N 4.133 125.358 121.223 0.003 0.000 2.343 224 L HA 0.913 5.253 4.340 0.000 0.000 0.278 224 L C 0.242 177.187 176.870 0.126 0.000 0.996 224 L CA 0.180 55.079 54.840 0.099 0.000 0.831 224 L CB 1.366 43.504 42.059 0.132 0.000 1.232 224 L HN 0.725 nan 8.230 nan 0.000 0.413 225 G N 4.459 113.383 108.800 0.206 0.000 2.372 225 G HA2 0.607 4.567 3.960 0.000 0.000 0.323 225 G HA3 0.607 4.567 3.960 0.000 0.000 0.323 225 G C -1.523 173.383 174.900 0.010 0.000 1.152 225 G CA -0.443 44.718 45.100 0.102 0.000 0.906 225 G HN 0.488 nan 8.290 nan 0.000 0.460 226 V N 1.686 121.576 119.914 -0.039 0.000 2.482 226 V HA 0.428 4.548 4.120 0.000 0.000 0.295 226 V C 0.003 176.143 176.094 0.076 0.000 1.026 226 V CA -0.803 61.520 62.300 0.038 0.000 0.856 226 V CB 1.482 33.362 31.823 0.096 0.000 1.001 226 V HN 0.708 nan 8.190 nan 0.000 0.424 227 S N 4.628 120.415 115.700 0.145 0.000 2.489 227 S HA 0.695 5.165 4.470 0.000 0.000 0.291 227 S C -0.547 174.253 174.600 0.333 0.000 1.151 227 S CA -0.397 57.941 58.200 0.230 0.000 1.082 227 S CB 1.473 64.793 63.200 0.200 0.000 1.019 227 S HN 0.603 nan 8.310 nan 0.000 0.492 228 L N 4.898 126.380 121.223 0.431 0.000 2.272 228 L HA 0.513 4.853 4.340 0.000 0.000 0.289 228 L C -0.731 176.241 176.870 0.171 0.000 1.032 228 L CA -0.397 54.592 54.840 0.247 0.000 0.810 228 L CB 1.077 43.187 42.059 0.084 0.000 1.205 228 L HN 0.411 nan 8.230 nan 0.000 0.422 229 V N 5.284 125.259 119.914 0.103 0.000 2.377 229 V HA 0.074 4.194 4.120 0.000 0.000 0.254 229 V C 1.425 177.547 176.094 0.048 0.000 1.060 229 V CA 0.742 63.091 62.300 0.082 0.000 1.068 229 V CB -0.098 31.757 31.823 0.054 0.000 1.113 229 V HN 0.998 nan 8.190 nan 0.000 0.484 230 T N 0.682 115.277 114.554 0.068 0.000 3.100 230 T HA 0.104 4.454 4.350 0.000 0.000 0.253 230 T C 0.563 175.270 174.700 0.012 0.000 1.118 230 T CA 0.169 62.290 62.100 0.036 0.000 1.058 230 T CB -0.169 68.742 68.868 0.072 0.000 0.953 230 T HN 0.742 nan 8.240 nan 0.000 0.515 231 N N 0.139 118.847 118.700 0.013 0.000 3.265 231 N HA 0.204 4.944 4.740 0.000 0.000 0.235 231 N C -1.634 173.869 175.510 -0.013 0.000 1.343 231 N CA -0.838 52.200 53.050 -0.019 0.000 0.904 231 N CB 0.913 39.366 38.487 -0.056 0.000 1.492 231 N HN 0.094 nan 8.380 nan 0.000 0.504 232 L N 0.973 122.181 121.223 -0.026 0.000 2.395 232 L HA 0.536 4.876 4.340 0.000 0.000 0.269 232 L C 1.370 178.221 176.870 -0.031 0.000 1.133 232 L CA -0.739 54.090 54.840 -0.018 0.000 0.812 232 L CB 0.909 42.957 42.059 -0.019 0.000 1.125 232 L HN 0.815 nan 8.230 nan 0.000 0.452 233 A N 2.400 125.209 122.820 -0.017 0.000 2.547 233 A HA 0.369 4.689 4.320 0.000 0.000 0.233 233 A C 0.598 178.163 177.584 -0.030 0.000 1.067 233 A CA 0.082 52.107 52.037 -0.019 0.000 0.763 233 A CB 0.069 19.066 19.000 -0.005 0.000 1.007 233 A HN 0.859 nan 8.150 nan 0.000 0.506 234 A N 0.484 123.286 122.820 -0.030 0.000 2.567 234 A HA 0.457 4.777 4.320 0.000 0.000 0.240 234 A C 1.756 179.331 177.584 -0.015 0.000 1.053 234 A CA 1.043 53.062 52.037 -0.029 0.000 0.755 234 A CB -0.909 18.091 19.000 -0.000 0.000 0.978 234 A HN 2.806 nan 8.150 nan 0.000 0.507 235 G N 1.399 110.188 108.800 -0.018 0.000 2.225 235 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 235 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 235 G C 0.814 175.707 174.900 -0.012 0.000 0.988 235 G CA 0.439 45.533 45.100 -0.011 0.000 0.625 235 G HN 0.621 nan 8.290 nan 0.000 0.527 236 I N 1.940 122.501 120.570 -0.015 0.000 2.193 236 I HA -0.058 4.112 4.170 0.000 0.000 0.240 236 I C 2.999 179.107 176.117 -0.014 0.000 1.084 236 I CA 2.742 64.035 61.300 -0.013 0.000 1.365 236 I CB -1.703 36.290 38.000 -0.013 0.000 1.064 236 I HN 0.539 nan 8.210 nan 0.000 0.410 237 T N -2.307 112.235 114.554 -0.020 0.000 3.057 237 T HA 0.273 4.623 4.350 0.000 0.000 0.254 237 T C 1.635 176.323 174.700 -0.019 0.000 1.094 237 T CA 0.797 62.885 62.100 -0.020 0.000 1.088 237 T CB 0.424 69.278 68.868 -0.025 0.000 0.934 237 T HN 0.503 nan 8.240 nan 0.000 0.497 238 G N 1.068 109.856 108.800 -0.021 0.000 2.205 238 G HA2 -0.215 3.745 3.960 0.000 0.000 0.261 238 G HA3 -0.215 3.745 3.960 0.000 0.000 0.261 238 G C -0.087 174.800 174.900 -0.022 0.000 0.980 238 G CA 0.093 45.183 45.100 -0.018 0.000 0.632 238 G HN 0.588 nan 8.290 nan 0.000 0.533 239 E N 1.895 122.078 120.200 -0.029 0.000 2.331 239 E HA 0.393 4.743 4.350 0.000 0.000 0.272 239 E C -1.740 174.832 176.600 -0.048 0.000 1.036 239 E CA -1.475 54.905 56.400 -0.033 0.000 0.864 239 E CB 1.042 30.722 29.700 -0.035 0.000 1.035 239 E HN 0.358 nan 8.360 nan 0.000 0.408 240 P HA 0.115 nan 4.420 nan 0.000 0.271 240 P C -0.198 177.040 177.300 -0.103 0.000 1.218 240 P CA -0.053 63.015 63.100 -0.055 0.000 0.780 240 P CB 0.754 32.440 31.700 -0.023 0.000 0.901 241 L N 1.263 122.371 121.223 -0.190 0.000 2.399 241 L HA 0.468 4.808 4.340 0.000 0.000 0.266 241 L C 0.908 177.634 176.870 -0.239 0.000 1.114 241 L CA -0.204 54.413 54.840 -0.373 0.000 0.804 241 L CB 1.087 42.611 42.059 -0.892 0.000 1.146 241 L HN 0.465 nan 8.230 nan 0.000 0.451 242 S N -0.936 114.673 115.700 -0.151 0.000 2.572 242 S HA 0.232 4.702 4.470 0.000 0.000 0.274 242 S C 0.296 174.999 174.600 0.172 0.000 1.150 242 S CA -0.624 57.619 58.200 0.071 0.000 0.944 242 S CB 1.085 64.308 63.200 0.038 0.000 1.071 242 S HN 0.728 nan 8.310 nan 0.000 0.479 243 H N 4.540 123.738 119.070 0.215 0.000 2.387 243 H HA 0.135 4.691 4.556 -0.000 0.000 0.299 243 H C 1.992 177.390 175.328 0.116 0.000 1.090 243 H CA 2.595 58.762 56.048 0.200 0.000 1.332 243 H CB -0.142 29.712 29.762 0.153 0.000 1.386 243 H HN 0.702 nan 8.280 nan 0.000 0.516 244 A N 0.618 123.463 122.820 0.042 0.000 1.933 244 A HA -0.182 4.138 4.320 0.000 0.000 0.218 244 A C 2.235 179.784 177.584 -0.059 0.000 1.175 244 A CA 1.827 53.841 52.037 -0.038 0.000 0.628 244 A CB -0.401 18.612 19.000 0.021 0.000 0.814 244 A HN 0.666 nan 8.150 nan 0.000 0.444 245 E N -0.506 119.679 120.200 -0.025 0.000 2.152 245 E HA -0.073 4.277 4.350 0.000 0.000 0.192 245 E C 1.921 178.495 176.600 -0.044 0.000 0.983 245 E CA 0.952 57.333 56.400 -0.033 0.000 0.818 245 E CB -0.181 29.503 29.700 -0.027 0.000 0.758 245 E HN 0.404 nan 8.360 nan 0.000 0.467 246 V N 1.557 121.447 119.914 -0.040 0.000 2.343 246 V HA -0.254 3.866 4.120 0.000 0.000 0.247 246 V C 2.247 178.300 176.094 -0.068 0.000 1.051 246 V CA 1.466 63.755 62.300 -0.018 0.000 1.036 246 V CB -0.374 31.496 31.823 0.078 0.000 0.654 246 V HN 0.287 nan 8.190 nan 0.000 0.451 247 L N -0.065 121.061 121.223 -0.160 0.000 2.093 247 L HA -0.122 4.218 4.340 0.000 0.000 0.208 247 L C 2.717 179.536 176.870 -0.085 0.000 1.085 247 L CA 1.445 56.204 54.840 -0.136 0.000 0.755 247 L CB -0.833 41.115 42.059 -0.185 0.000 0.904 247 L HN 0.364 nan 8.230 nan 0.000 0.435 248 A N 0.231 123.006 122.820 -0.074 0.000 1.898 248 A HA -0.130 4.190 4.320 0.000 0.000 0.216 248 A C 2.559 180.106 177.584 -0.061 0.000 1.181 248 A CA 1.635 53.638 52.037 -0.056 0.000 0.620 248 A CB -0.620 18.354 19.000 -0.044 0.000 0.819 248 A HN 0.381 nan 8.150 nan 0.000 0.442 249 A N -0.417 122.367 122.820 -0.060 0.000 1.902 249 A HA 0.118 4.438 4.320 0.000 0.000 0.217 249 A C 2.411 179.936 177.584 -0.097 0.000 1.181 249 A CA 1.933 53.931 52.037 -0.065 0.000 0.623 249 A CB -1.391 17.581 19.000 -0.048 0.000 0.818 249 A HN 0.722 nan 8.150 nan 0.000 0.443 250 G N -0.469 108.268 108.800 -0.106 0.000 2.418 250 G HA2 -0.012 3.948 3.960 0.000 0.000 0.217 250 G HA3 -0.012 3.948 3.960 0.000 0.000 0.217 250 G C 1.753 176.548 174.900 -0.175 0.000 1.158 250 G CA 1.481 46.475 45.100 -0.175 0.000 0.771 250 G HN 0.811 nan 8.290 nan 0.000 0.545 251 A N 1.224 123.977 122.820 -0.112 0.000 1.908 251 A HA 0.227 4.547 4.320 0.000 0.000 0.218 251 A C 2.780 180.307 177.584 -0.094 0.000 1.181 251 A CA 2.261 54.243 52.037 -0.090 0.000 0.627 251 A CB -0.763 18.201 19.000 -0.060 0.000 0.818 251 A HN 0.861 nan 8.150 nan 0.000 0.445 252 A N -1.246 121.520 122.820 -0.091 0.000 2.070 252 A HA 0.053 4.373 4.320 0.000 0.000 0.220 252 A C 2.022 179.545 177.584 -0.101 0.000 1.159 252 A CA 1.820 53.809 52.037 -0.081 0.000 0.656 252 A CB -0.314 18.645 19.000 -0.068 0.000 0.800 252 A HN 0.416 nan 8.150 nan 0.000 0.453 253 S N -1.545 114.067 115.700 -0.146 0.000 2.603 253 S HA 0.423 4.893 4.470 0.000 0.000 0.232 253 S C 1.756 176.216 174.600 -0.233 0.000 1.016 253 S CA 0.266 58.358 58.200 -0.179 0.000 0.976 253 S CB 0.433 63.506 63.200 -0.212 0.000 0.921 253 S HN 0.703 nan 8.310 nan 0.000 0.516 254 A N 1.865 124.558 122.820 -0.212 0.000 1.908 254 A HA -0.129 4.191 4.320 0.000 0.000 0.218 254 A C 2.193 179.701 177.584 -0.128 0.000 1.181 254 A CA 2.287 54.203 52.037 -0.202 0.000 0.627 254 A CB -1.304 17.620 19.000 -0.127 0.000 0.818 254 A HN 0.433 nan 8.150 nan 0.000 0.445 255 T N -0.836 113.664 114.554 -0.089 0.000 2.708 255 T HA -0.156 4.194 4.350 0.000 0.000 0.266 255 T C 2.071 176.737 174.700 -0.056 0.000 1.037 255 T CA 1.492 63.559 62.100 -0.055 0.000 1.146 255 T CB -0.248 68.594 68.868 -0.043 0.000 0.865 255 T HN 0.584 nan 8.240 nan 0.000 0.435 256 R N 0.344 120.798 120.500 -0.077 0.000 2.081 256 R HA -0.072 4.268 4.340 0.000 0.000 0.235 256 R C 2.324 178.583 176.300 -0.068 0.000 1.131 256 R CA 1.342 57.402 56.100 -0.067 0.000 0.960 256 R CB -0.214 30.040 30.300 -0.078 0.000 0.856 256 R HN 0.246 nan 8.270 nan 0.000 0.436 257 M N -0.262 119.255 119.600 -0.139 0.000 2.132 257 M HA -0.037 4.443 4.480 0.000 0.000 0.263 257 M C 2.365 178.695 176.300 0.049 0.000 1.065 257 M CA 1.695 56.915 55.300 -0.135 0.000 1.122 257 M CB -1.358 30.893 32.600 -0.582 0.000 1.365 257 M HN 0.372 nan 8.290 nan 0.000 0.411 258 G N -0.087 108.729 108.800 0.027 0.000 2.418 258 G HA2 -0.078 3.882 3.960 0.000 0.000 0.217 258 G HA3 -0.078 3.882 3.960 0.000 0.000 0.217 258 G C 1.666 176.596 174.900 0.050 0.000 1.158 258 G CA 1.230 46.374 45.100 0.074 0.000 0.771 258 G HN 0.542 nan 8.290 nan 0.000 0.545 259 A N 0.312 123.144 122.820 0.020 0.000 1.930 259 A HA 0.095 4.415 4.320 0.000 0.000 0.217 259 A C 2.342 179.935 177.584 0.015 0.000 1.175 259 A CA 1.662 53.705 52.037 0.011 0.000 0.627 259 A CB -0.396 18.603 19.000 -0.002 0.000 0.815 259 A HN 0.454 nan 8.150 nan 0.000 0.443 260 L N -0.135 121.105 121.223 0.028 0.000 2.017 260 L HA -0.096 4.244 4.340 0.000 0.000 0.208 260 L C 2.272 179.163 176.870 0.037 0.000 1.073 260 L CA 1.714 56.575 54.840 0.036 0.000 0.745 260 L CB -0.565 41.529 42.059 0.059 0.000 0.894 260 L HN 0.393 nan 8.230 nan 0.000 0.432 261 L N -0.474 120.795 121.223 0.077 0.000 2.042 261 L HA -0.224 4.116 4.340 0.000 0.000 0.210 261 L C 2.692 179.544 176.870 -0.030 0.000 1.076 261 L CA 1.311 56.181 54.840 0.049 0.000 0.749 261 L CB -0.992 41.136 42.059 0.116 0.000 0.893 261 L HN 0.428 nan 8.230 nan 0.000 0.432 262 A N -0.213 122.602 122.820 -0.008 0.000 1.902 262 A HA -0.295 4.025 4.320 0.000 0.000 0.217 262 A C 1.963 179.512 177.584 -0.059 0.000 1.181 262 A CA 2.241 54.262 52.037 -0.027 0.000 0.623 262 A CB -0.642 18.356 19.000 -0.003 0.000 0.818 262 A HN 0.439 nan 8.150 nan 0.000 0.443 263 D N -1.039 119.332 120.400 -0.048 0.000 2.149 263 D HA -0.075 4.565 4.640 0.000 0.000 0.201 263 D C 1.796 178.036 176.300 -0.100 0.000 0.972 263 D CA 1.230 55.198 54.000 -0.053 0.000 0.835 263 D CB 0.076 40.861 40.800 -0.025 0.000 0.966 263 D HN 0.149 nan 8.370 nan 0.000 0.476 264 V N 0.478 120.310 119.914 -0.138 0.000 2.323 264 V HA -0.172 3.948 4.120 0.000 0.000 0.244 264 V C 2.437 178.158 176.094 -0.622 0.000 1.041 264 V CA 1.175 63.335 62.300 -0.232 0.000 1.025 264 V CB -0.380 31.356 31.823 -0.144 0.000 0.656 264 V HN 0.297 nan 8.190 nan 0.000 0.451 265 I N 0.774 120.929 120.570 -0.691 0.000 2.286 265 I HA -0.243 3.927 4.170 0.000 0.000 0.248 265 I C 2.610 178.447 176.117 -0.467 0.000 1.115 265 I CA 1.456 62.150 61.300 -1.010 0.000 1.392 265 I CB -0.566 37.180 38.000 -0.424 0.000 1.065 265 I HN 0.293 nan 8.210 nan 0.000 0.418 266 A N 0.786 123.500 122.820 -0.177 0.000 2.070 266 A HA -0.173 4.147 4.320 0.000 0.000 0.220 266 A C 2.288 179.897 177.584 0.041 0.000 1.159 266 A CA 1.319 53.357 52.037 0.002 0.000 0.656 266 A CB -0.527 18.457 19.000 -0.025 0.000 0.800 266 A HN 0.382 nan 8.150 nan 0.000 0.453 267 R N -1.615 118.860 120.500 -0.041 0.000 2.275 267 R HA 0.127 4.467 4.340 0.000 0.000 0.199 267 R C -0.113 176.350 176.300 0.272 0.000 0.989 267 R CA -0.215 55.933 56.100 0.079 0.000 1.016 267 R CB -0.091 30.240 30.300 0.051 0.000 0.918 267 R HN 0.416 nan 8.270 nan 0.000 0.473 268 F N 0.000 120.036 119.950 0.144 0.000 2.286 268 F HA 0.000 4.527 4.527 0.000 0.000 0.279 268 F CA 0.000 58.049 58.000 0.082 0.000 1.383 268 F CB 0.000 38.904 39.000 -0.160 0.000 1.145 268 F HN 0.000 nan 8.300 nan 0.000 0.574