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 1yoe_1_A DATA FIRST_RESID 0 DATA SEQUENCE GSALPILLDC DPGHDDAIAI VLALASPELD VKAITSSAGN QTPEKTLRNV DATA SEQUENCE LRMLTLLNRT DIPVAGGAVK PLMRELIIAX XXXXESGLDG PALPEPTFAP DATA SEQUENCE QNCTAVELMA KTLRESAEPV TIVSTGPQTN VALLLNSHPE LHSKIARIVI DATA SEQUENCE MGGAMGLGNW TPAAEFNIYV DPEAAEIVFQ SGIPVVMAGL DVTHKAQIHV DATA SEQUENCE EDTERFRAIG NPVSTIVAEL LDFFLEXXXX XKWGFVGAPL HDPCTIAWLL DATA SEQUENCE KPELFTSVER WVGVETQGKY TQGMTVVDYY YLTGNKPNAT VMVDVDRQGF DATA SEQUENCE VDLLADRLKF YA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.892 174.900 -0.013 0.000 0.946 0 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 1 S N -0.301 115.391 115.700 -0.013 0.000 2.592 1 S HA 0.714 5.183 4.470 -0.003 0.000 0.271 1 S C 0.688 175.277 174.600 -0.018 0.000 1.326 1 S CA 0.444 58.635 58.200 -0.015 0.000 1.024 1 S CB 1.407 64.599 63.200 -0.014 0.000 0.921 1 S HN 1.865 nan 8.310 nan 0.000 0.527 2 A N 1.577 124.384 122.820 -0.021 0.000 2.257 2 A HA 0.629 4.947 4.320 -0.003 0.000 0.290 2 A C -0.080 177.489 177.584 -0.025 0.000 1.201 2 A CA -0.827 51.195 52.037 -0.026 0.000 0.863 2 A CB -0.102 18.880 19.000 -0.030 0.000 1.256 2 A HN 0.965 nan 8.150 nan 0.000 0.506 3 L N 1.628 122.834 121.223 -0.029 0.000 2.315 3 L HA 0.371 4.710 4.340 -0.003 0.000 0.283 3 L C -2.107 174.749 176.870 -0.023 0.000 1.089 3 L CA -1.549 53.276 54.840 -0.025 0.000 0.833 3 L CB 0.652 42.694 42.059 -0.028 0.000 1.170 3 L HN 0.356 nan 8.230 nan 0.000 0.442 4 P HA 0.249 nan 4.420 nan 0.000 0.282 4 P C -0.982 176.306 177.300 -0.019 0.000 1.262 4 P CA -0.093 62.995 63.100 -0.020 0.000 0.773 4 P CB 0.780 32.469 31.700 -0.019 0.000 0.879 5 I N 0.655 121.213 120.570 -0.020 0.000 2.730 5 I HA 0.566 4.734 4.170 -0.003 0.000 0.298 5 I C -1.405 174.699 176.117 -0.021 0.000 1.089 5 I CA -1.631 59.657 61.300 -0.019 0.000 1.041 5 I CB 2.258 40.248 38.000 -0.015 0.000 1.235 5 I HN 0.059 nan 8.210 nan 0.000 0.423 6 L N 5.527 126.735 121.223 -0.025 0.000 2.305 6 L HA 0.518 4.857 4.340 -0.003 0.000 0.284 6 L C -0.926 175.928 176.870 -0.027 0.000 1.013 6 L CA -0.786 54.038 54.840 -0.026 0.000 0.819 6 L CB 1.798 43.837 42.059 -0.032 0.000 1.227 6 L HN 0.536 nan 8.230 nan 0.000 0.417 7 L N 3.544 124.754 121.223 -0.021 0.000 2.287 7 L HA 0.480 4.818 4.340 -0.003 0.000 0.287 7 L C -0.879 175.978 176.870 -0.023 0.000 1.022 7 L CA 0.084 54.911 54.840 -0.022 0.000 0.814 7 L CB 1.535 43.585 42.059 -0.015 0.000 1.217 7 L HN 0.496 nan 8.230 nan 0.000 0.420 8 D N 4.308 124.689 120.400 -0.033 0.000 2.502 8 D HA 0.693 5.332 4.640 -0.003 0.000 0.249 8 D C -1.039 175.239 176.300 -0.036 0.000 1.092 8 D CA -0.171 53.809 54.000 -0.034 0.000 0.839 8 D CB 1.112 41.886 40.800 -0.043 0.000 1.264 8 D HN 0.858 nan 8.370 nan 0.000 0.511 9 C N 2.264 121.547 119.300 -0.028 0.000 3.321 9 C HA 0.755 5.213 4.460 -0.003 0.000 0.329 9 C C -1.696 173.282 174.990 -0.020 0.000 1.394 9 C CA -0.886 58.115 59.018 -0.028 0.000 1.291 9 C CB 1.631 29.355 27.740 -0.026 0.000 1.606 9 C HN 0.660 nan 8.230 nan 0.000 0.463 10 D N -0.888 119.502 120.400 -0.015 0.000 2.613 10 D HA 0.365 5.003 4.640 -0.003 0.000 0.312 10 D C -3.015 173.286 176.300 0.001 0.000 1.202 10 D CA -1.241 52.758 54.000 -0.001 0.000 0.825 10 D CB 0.277 41.087 40.800 0.015 0.000 1.113 10 D HN 0.398 nan 8.370 nan 0.000 0.502 11 P HA 0.386 nan 4.420 nan 0.000 0.267 11 P C 0.689 177.996 177.300 0.013 0.000 1.205 11 P CA 0.732 63.828 63.100 -0.007 0.000 0.765 11 P CB 0.798 32.494 31.700 -0.007 0.000 0.828 12 G N 2.939 111.756 108.800 0.027 0.000 3.439 12 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.684 12 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.684 12 G C 0.491 175.382 174.900 -0.014 0.000 1.005 12 G CA 0.083 45.184 45.100 0.002 0.000 0.837 12 G HN 0.854 nan 8.290 nan 0.000 0.470 13 H N 0.836 119.876 119.070 -0.050 0.000 2.353 13 H HA -0.089 4.465 4.556 -0.003 0.000 0.300 13 H C 2.030 177.320 175.328 -0.064 0.000 1.090 13 H CA 2.117 58.135 56.048 -0.049 0.000 1.327 13 H CB 0.145 29.887 29.762 -0.033 0.000 1.383 13 H HN 0.525 nan 8.280 nan 0.000 0.508 14 D N 0.445 120.345 120.400 -0.833 0.000 2.183 14 D HA -0.142 4.496 4.640 -0.003 0.000 0.203 14 D C 1.154 177.332 176.300 -0.204 0.000 0.969 14 D CA 1.117 54.817 54.000 -0.501 0.000 0.842 14 D CB -0.561 39.932 40.800 -0.511 0.000 0.957 14 D HN 0.565 nan 8.370 nan 0.000 0.484 15 D N 1.428 121.729 120.400 -0.165 0.000 2.104 15 D HA -0.088 4.550 4.640 -0.003 0.000 0.194 15 D C 2.217 178.482 176.300 -0.058 0.000 0.994 15 D CA 2.249 56.200 54.000 -0.082 0.000 0.830 15 D CB -0.221 40.544 40.800 -0.058 0.000 0.959 15 D HN 0.342 nan 8.370 nan 0.000 0.452 16 A N 0.396 123.184 122.820 -0.054 0.000 1.902 16 A HA -0.149 4.170 4.320 -0.003 0.000 0.217 16 A C 2.187 179.746 177.584 -0.041 0.000 1.181 16 A CA 1.004 53.022 52.037 -0.032 0.000 0.623 16 A CB -0.745 18.248 19.000 -0.012 0.000 0.818 16 A HN 0.211 nan 8.150 nan 0.000 0.443 17 I N -0.344 120.195 120.570 -0.051 0.000 2.394 17 I HA -0.228 3.941 4.170 -0.003 0.000 0.251 17 I C 2.898 178.985 176.117 -0.050 0.000 1.136 17 I CA 0.830 62.095 61.300 -0.058 0.000 1.425 17 I CB -0.290 37.679 38.000 -0.052 0.000 1.079 17 I HN 0.350 nan 8.210 nan 0.000 0.425 18 A N 1.237 124.036 122.820 -0.035 0.000 1.902 18 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 18 A C 2.298 179.872 177.584 -0.016 0.000 1.181 18 A CA 1.463 53.492 52.037 -0.013 0.000 0.623 18 A CB -0.766 18.229 19.000 -0.009 0.000 0.818 18 A HN 0.361 nan 8.150 nan 0.000 0.443 19 I N -0.492 120.067 120.570 -0.019 0.000 2.163 19 I HA -0.245 3.923 4.170 -0.003 0.000 0.243 19 I C 2.381 178.496 176.117 -0.002 0.000 1.085 19 I CA 1.315 62.609 61.300 -0.010 0.000 1.347 19 I CB -0.450 37.548 38.000 -0.004 0.000 1.044 19 I HN 0.160 nan 8.210 nan 0.000 0.408 20 V N 0.775 120.679 119.914 -0.017 0.000 2.282 20 V HA -0.305 3.813 4.120 -0.003 0.000 0.249 20 V C 2.416 178.546 176.094 0.060 0.000 1.057 20 V CA 2.021 64.322 62.300 0.002 0.000 1.032 20 V CB -0.617 31.150 31.823 -0.093 0.000 0.645 20 V HN 0.380 nan 8.190 nan 0.000 0.447 21 L N 0.699 121.915 121.223 -0.012 0.000 2.046 21 L HA -0.058 4.280 4.340 -0.003 0.000 0.208 21 L C 2.433 179.261 176.870 -0.071 0.000 1.077 21 L CA 2.369 57.183 54.840 -0.043 0.000 0.747 21 L CB -0.975 41.052 42.059 -0.053 0.000 0.896 21 L HN 0.219 nan 8.230 nan 0.000 0.432 22 A N -0.858 121.931 122.820 -0.051 0.000 1.902 22 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 22 A C 2.031 179.539 177.584 -0.127 0.000 1.181 22 A CA 1.842 53.837 52.037 -0.070 0.000 0.623 22 A CB -0.788 18.189 19.000 -0.038 0.000 0.818 22 A HN 0.422 nan 8.150 nan 0.000 0.443 23 L N -0.970 120.193 121.223 -0.100 0.000 2.478 23 L HA 0.131 4.470 4.340 -0.003 0.000 0.223 23 L C 2.341 178.902 176.870 -0.514 0.000 1.140 23 L CA 1.236 55.989 54.840 -0.144 0.000 0.842 23 L CB -0.469 41.612 42.059 0.036 0.000 0.953 23 L HN 0.374 nan 8.230 nan 0.000 0.452 24 A N -2.293 120.165 122.820 -0.604 0.000 2.345 24 A HA 0.289 4.607 4.320 -0.003 0.000 0.225 24 A C 0.835 177.866 177.584 -0.921 0.000 1.243 24 A CA 0.058 51.326 52.037 -1.283 0.000 0.875 24 A CB -0.121 18.530 19.000 -0.581 0.000 0.929 24 A HN 0.187 nan 8.150 nan 0.000 0.502 25 S N 1.060 116.425 115.700 -0.559 0.000 2.532 25 S HA 0.368 4.836 4.470 -0.003 0.000 0.256 25 S C -2.327 172.139 174.600 -0.222 0.000 1.298 25 S CA -0.812 57.208 58.200 -0.300 0.000 1.166 25 S CB 1.343 64.435 63.200 -0.180 0.000 1.022 25 S HN 0.132 nan 8.310 nan 0.000 0.480 26 P HA -0.086 nan 4.420 nan 0.000 0.226 26 P C 0.685 177.946 177.300 -0.065 0.000 1.146 26 P CA 0.882 63.929 63.100 -0.087 0.000 0.773 26 P CB 0.134 31.819 31.700 -0.025 0.000 0.772 27 E N -0.945 119.213 120.200 -0.070 0.000 2.338 27 E HA -0.024 4.325 4.350 -0.003 0.000 0.197 27 E C 0.483 177.051 176.600 -0.053 0.000 1.007 27 E CA 0.569 56.936 56.400 -0.055 0.000 0.849 27 E CB -0.302 29.365 29.700 -0.056 0.000 0.774 27 E HN 0.298 nan 8.360 nan 0.000 0.506 28 L N 0.740 121.924 121.223 -0.065 0.000 2.334 28 L HA 0.410 4.748 4.340 -0.003 0.000 0.276 28 L C -0.556 176.283 176.870 -0.053 0.000 1.014 28 L CA -0.991 53.816 54.840 -0.055 0.000 0.815 28 L CB 1.447 43.472 42.059 -0.057 0.000 1.268 28 L HN -0.167 nan 8.230 nan 0.000 0.428 29 D N 2.214 122.590 120.400 -0.039 0.000 2.464 29 D HA 0.250 4.888 4.640 -0.003 0.000 0.243 29 D C -0.757 175.526 176.300 -0.029 0.000 1.104 29 D CA -0.380 53.600 54.000 -0.033 0.000 0.883 29 D CB 1.512 42.296 40.800 -0.026 0.000 1.050 29 D HN 0.077 nan 8.370 nan 0.000 0.524 30 V N 6.032 125.928 119.914 -0.030 0.000 2.421 30 V HA 0.054 4.173 4.120 -0.003 0.000 0.271 30 V C 1.536 177.620 176.094 -0.017 0.000 1.031 30 V CA -0.071 62.215 62.300 -0.023 0.000 1.032 30 V CB 0.858 32.669 31.823 -0.021 0.000 1.009 30 V HN 0.409 nan 8.190 nan 0.000 0.477 31 K N 3.479 123.869 120.400 -0.016 0.000 2.243 31 K HA 0.347 4.665 4.320 -0.003 0.000 0.201 31 K C 0.568 177.163 176.600 -0.008 0.000 1.051 31 K CA 0.920 57.199 56.287 -0.014 0.000 0.970 31 K CB 0.305 32.794 32.500 -0.017 0.000 0.755 31 K HN 0.774 nan 8.250 nan 0.000 0.465 32 A N 0.389 123.207 122.820 -0.003 0.000 2.599 32 A HA 0.638 4.957 4.320 -0.003 0.000 0.294 32 A C -1.497 176.093 177.584 0.010 0.000 1.055 32 A CA -0.759 51.283 52.037 0.008 0.000 0.683 32 A CB 0.914 19.916 19.000 0.004 0.000 1.278 32 A HN 0.048 nan 8.150 nan 0.000 0.412 33 I N 1.795 122.381 120.570 0.026 0.000 2.436 33 I HA 0.550 4.719 4.170 -0.003 0.000 0.289 33 I C 0.167 176.296 176.117 0.020 0.000 1.010 33 I CA -0.480 60.833 61.300 0.022 0.000 1.098 33 I CB 2.478 40.498 38.000 0.034 0.000 1.266 33 I HN 0.813 nan 8.210 nan 0.000 0.434 34 T N 1.235 115.791 114.554 0.003 0.000 2.932 34 T HA 0.650 4.999 4.350 -0.003 0.000 0.289 34 T C -0.216 174.479 174.700 -0.009 0.000 1.039 34 T CA -0.832 61.267 62.100 -0.002 0.000 1.024 34 T CB 1.800 70.664 68.868 -0.008 0.000 1.090 34 T HN 0.542 nan 8.240 nan 0.000 0.496 35 S N 0.988 116.681 115.700 -0.011 0.000 2.451 35 S HA 0.710 5.179 4.470 -0.003 0.000 0.301 35 S C 0.061 174.650 174.600 -0.019 0.000 1.116 35 S CA -0.793 57.398 58.200 -0.014 0.000 1.093 35 S CB 0.994 64.186 63.200 -0.014 0.000 1.017 35 S HN 1.117 nan 8.310 nan 0.000 0.482 36 S N 1.770 117.457 115.700 -0.022 0.000 2.722 36 S HA 0.871 5.339 4.470 -0.003 0.000 0.292 36 S C -0.170 174.417 174.600 -0.021 0.000 1.135 36 S CA -0.919 57.264 58.200 -0.029 0.000 1.003 36 S CB 1.164 64.338 63.200 -0.043 0.000 1.067 36 S HN 1.359 nan 8.310 nan 0.000 0.546 37 A N -0.162 122.642 122.820 -0.027 0.000 2.304 37 A HA 0.875 5.194 4.320 -0.003 0.000 0.323 37 A C 0.701 178.271 177.584 -0.024 0.000 1.195 37 A CA -0.109 51.920 52.037 -0.014 0.000 0.826 37 A CB 0.624 19.615 19.000 -0.016 0.000 1.184 37 A HN 1.653 nan 8.150 nan 0.000 0.496 38 G N 0.898 109.714 108.800 0.027 0.000 3.768 38 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.109 38 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.109 38 G C 0.835 175.901 174.900 0.277 0.000 1.126 38 G CA 0.434 45.577 45.100 0.071 0.000 1.143 38 G HN 0.472 nan 8.290 nan 0.000 0.407 39 N N 0.430 119.277 118.700 0.245 0.000 2.094 39 N HA -0.014 4.724 4.740 -0.003 0.000 0.191 39 N C 0.831 176.394 175.510 0.088 0.000 1.023 39 N CA 1.300 54.419 53.050 0.114 0.000 0.857 39 N CB 0.049 38.565 38.487 0.048 0.000 1.013 39 N HN 0.340 nan 8.380 nan 0.000 0.426 40 Q N -1.022 118.826 119.800 0.080 0.000 2.683 40 Q HA 0.218 4.556 4.340 -0.003 0.000 0.302 40 Q C -0.473 175.558 176.000 0.052 0.000 1.042 40 Q CA -0.452 55.391 55.803 0.065 0.000 0.773 40 Q CB 1.354 30.122 28.738 0.049 0.000 1.508 40 Q HN 0.248 nan 8.270 nan 0.000 0.459 41 T N -1.348 113.232 114.554 0.043 0.000 2.855 41 T HA 0.095 4.443 4.350 -0.003 0.000 0.322 41 T C -1.653 173.057 174.700 0.016 0.000 1.088 41 T CA -0.771 61.347 62.100 0.029 0.000 1.104 41 T CB 0.079 68.963 68.868 0.026 0.000 0.996 41 T HN 0.347 nan 8.240 nan 0.000 0.549 42 P HA -0.060 nan 4.420 nan 0.000 0.218 42 P C 1.050 178.346 177.300 -0.006 0.000 1.149 42 P CA 1.068 64.167 63.100 -0.002 0.000 0.817 42 P CB 0.096 31.792 31.700 -0.006 0.000 0.785 43 E N 0.487 120.684 120.200 -0.005 0.000 2.110 43 E HA -0.138 4.211 4.350 -0.003 0.000 0.193 43 E C 2.071 178.663 176.600 -0.013 0.000 0.988 43 E CA 1.288 57.682 56.400 -0.011 0.000 0.804 43 E CB -0.534 29.161 29.700 -0.008 0.000 0.745 43 E HN 0.318 nan 8.360 nan 0.000 0.458 44 K N -0.137 120.262 120.400 -0.002 0.000 2.062 44 K HA -0.067 4.252 4.320 -0.003 0.000 0.205 44 K C 2.350 178.948 176.600 -0.004 0.000 1.051 44 K CA 1.648 57.935 56.287 -0.001 0.000 0.941 44 K CB -0.198 32.309 32.500 0.013 0.000 0.719 44 K HN 0.290 nan 8.250 nan 0.000 0.440 45 T N 0.417 114.971 114.554 -0.000 0.000 2.821 45 T HA -0.121 4.227 4.350 -0.003 0.000 0.267 45 T C 1.887 176.578 174.700 -0.015 0.000 1.046 45 T CA 0.761 62.859 62.100 -0.003 0.000 1.139 45 T CB -0.272 68.597 68.868 0.002 0.000 0.871 45 T HN 0.038 nan 8.240 nan 0.000 0.454 46 L N 1.709 122.919 121.223 -0.022 0.000 2.017 46 L HA 0.107 4.445 4.340 -0.003 0.000 0.208 46 L C 2.803 179.638 176.870 -0.058 0.000 1.073 46 L CA 1.939 56.757 54.840 -0.038 0.000 0.745 46 L CB -0.879 41.156 42.059 -0.041 0.000 0.894 46 L HN 0.259 nan 8.230 nan 0.000 0.432 47 R N -0.683 119.785 120.500 -0.054 0.000 2.105 47 R HA -0.195 4.144 4.340 -0.003 0.000 0.239 47 R C 1.953 178.221 176.300 -0.053 0.000 1.135 47 R CA 1.808 57.868 56.100 -0.066 0.000 0.967 47 R CB -0.284 29.988 30.300 -0.047 0.000 0.861 47 R HN 0.470 nan 8.270 nan 0.000 0.442 48 N N 0.046 118.728 118.700 -0.030 0.000 2.188 48 N HA -0.108 4.630 4.740 -0.003 0.000 0.184 48 N C 1.757 177.262 175.510 -0.010 0.000 1.018 48 N CA 1.250 54.290 53.050 -0.016 0.000 0.858 48 N CB -0.248 38.236 38.487 -0.005 0.000 0.989 48 N HN 0.053 nan 8.380 nan 0.000 0.426 49 V N 1.751 121.658 119.914 -0.011 0.000 2.287 49 V HA -0.191 3.928 4.120 -0.003 0.000 0.248 49 V C 2.369 178.482 176.094 0.031 0.000 1.053 49 V CA 1.275 63.582 62.300 0.012 0.000 1.027 49 V CB -0.593 31.237 31.823 0.011 0.000 0.646 49 V HN 0.225 nan 8.190 nan 0.000 0.447 50 L N -0.627 120.566 121.223 -0.050 0.000 2.042 50 L HA -0.196 4.143 4.340 -0.003 0.000 0.210 50 L C 2.803 179.672 176.870 -0.001 0.000 1.076 50 L CA 1.741 56.490 54.840 -0.152 0.000 0.749 50 L CB -0.661 41.168 42.059 -0.383 0.000 0.893 50 L HN 0.241 nan 8.230 nan 0.000 0.432 51 R N -0.808 119.684 120.500 -0.013 0.000 2.081 51 R HA -0.129 4.209 4.340 -0.003 0.000 0.235 51 R C 2.310 178.638 176.300 0.048 0.000 1.131 51 R CA 1.163 57.273 56.100 0.017 0.000 0.960 51 R CB -0.271 30.024 30.300 -0.008 0.000 0.856 51 R HN 0.283 nan 8.270 nan 0.000 0.436 52 M N 0.522 120.147 119.600 0.042 0.000 2.132 52 M HA -0.107 4.371 4.480 -0.003 0.000 0.263 52 M C 2.320 178.663 176.300 0.071 0.000 1.065 52 M CA 1.490 56.811 55.300 0.035 0.000 1.122 52 M CB -0.744 31.867 32.600 0.018 0.000 1.365 52 M HN 0.161 nan 8.290 nan 0.000 0.411 53 L N -0.776 120.535 121.223 0.146 0.000 2.141 53 L HA -0.178 4.161 4.340 -0.003 0.000 0.209 53 L C 2.378 179.350 176.870 0.170 0.000 1.094 53 L CA 1.020 55.965 54.840 0.175 0.000 0.763 53 L CB -0.824 41.412 42.059 0.294 0.000 0.908 53 L HN 0.310 nan 8.230 nan 0.000 0.437 54 T N 0.315 115.028 114.554 0.265 0.000 2.674 54 T HA -0.219 4.130 4.350 -0.003 0.000 0.265 54 T C 1.840 176.593 174.700 0.088 0.000 1.039 54 T CA 1.522 63.741 62.100 0.198 0.000 1.150 54 T CB -0.286 68.703 68.868 0.202 0.000 0.864 54 T HN 0.163 nan 8.240 nan 0.000 0.427 55 L N 0.959 122.217 121.223 0.058 0.000 2.042 55 L HA 0.001 4.340 4.340 -0.003 0.000 0.210 55 L C 1.890 178.763 176.870 0.005 0.000 1.076 55 L CA 1.748 56.596 54.840 0.013 0.000 0.749 55 L CB -0.546 41.502 42.059 -0.018 0.000 0.893 55 L HN 0.260 nan 8.230 nan 0.000 0.432 56 L N -0.174 121.059 121.223 0.018 0.000 2.599 56 L HA 0.047 4.386 4.340 -0.003 0.000 0.230 56 L C 0.768 177.700 176.870 0.104 0.000 1.141 56 L CA 0.280 55.154 54.840 0.057 0.000 0.877 56 L CB -0.685 41.416 42.059 0.070 0.000 1.009 56 L HN 0.477 nan 8.230 nan 0.000 0.447 57 N N 1.708 120.440 118.700 0.054 0.000 2.727 57 N HA -0.208 4.530 4.740 -0.003 0.000 0.249 57 N C -0.144 175.364 175.510 -0.003 0.000 1.048 57 N CA 0.470 53.534 53.050 0.022 0.000 0.714 57 N CB -0.337 38.171 38.487 0.034 0.000 0.959 57 N HN 0.148 nan 8.380 nan 0.000 0.544 58 R N -0.259 120.220 120.500 -0.036 0.000 2.989 58 R HA 0.207 4.546 4.340 -0.003 0.000 0.340 58 R C 1.241 177.384 176.300 -0.262 0.000 1.205 58 R CA 0.453 56.503 56.100 -0.082 0.000 1.235 58 R CB -0.593 29.704 30.300 -0.005 0.000 1.394 58 R HN 0.446 nan 8.270 nan 0.000 0.598 59 T N -2.643 111.651 114.554 -0.433 0.000 3.163 59 T HA -0.106 4.243 4.350 -0.003 0.000 0.260 59 T C 1.116 175.413 174.700 -0.672 0.000 1.156 59 T CA 0.934 62.426 62.100 -1.014 0.000 1.072 59 T CB 0.018 68.353 68.868 -0.888 0.000 0.937 59 T HN 0.287 nan 8.240 nan 0.000 0.528 60 D N 1.080 121.284 120.400 -0.327 0.000 2.317 60 D HA -0.013 4.626 4.640 -0.003 0.000 0.211 60 D C 0.708 176.931 176.300 -0.129 0.000 0.966 60 D CA -0.018 53.873 54.000 -0.182 0.000 0.876 60 D CB -0.271 40.465 40.800 -0.106 0.000 0.927 60 D HN 0.468 nan 8.370 nan 0.000 0.519 61 I N 3.200 123.688 120.570 -0.136 0.000 2.396 61 I HA 0.133 4.302 4.170 -0.003 0.000 0.289 61 I C -2.026 174.098 176.117 0.012 0.000 1.056 61 I CA -1.962 59.311 61.300 -0.045 0.000 1.365 61 I CB 1.036 39.025 38.000 -0.019 0.000 1.407 61 I HN -0.212 nan 8.210 nan 0.000 0.509 62 P HA 0.133 nan 4.420 nan 0.000 0.271 62 P C -0.746 176.619 177.300 0.109 0.000 1.216 62 P CA -0.056 63.095 63.100 0.085 0.000 0.776 62 P CB 1.294 33.022 31.700 0.046 0.000 0.881 63 V N 2.235 122.238 119.914 0.149 0.000 2.656 63 V HA 0.744 4.862 4.120 -0.003 0.000 0.307 63 V C 0.025 176.149 176.094 0.050 0.000 1.051 63 V CA -0.676 61.687 62.300 0.105 0.000 0.893 63 V CB 1.749 33.652 31.823 0.134 0.000 0.999 63 V HN 0.826 nan 8.190 nan 0.000 0.426 64 A N 2.755 125.589 122.820 0.024 0.000 2.449 64 A HA 0.865 5.184 4.320 -0.003 0.000 0.302 64 A C 0.001 177.583 177.584 -0.004 0.000 1.048 64 A CA -0.175 51.866 52.037 0.007 0.000 0.708 64 A CB 1.709 20.715 19.000 0.009 0.000 1.274 64 A HN 1.140 nan 8.150 nan 0.000 0.410 65 G N 0.459 109.252 108.800 -0.012 0.000 2.403 65 G HA2 0.508 4.466 3.960 -0.003 0.000 0.259 65 G HA3 0.508 4.466 3.960 -0.003 0.000 0.259 65 G C 0.435 175.329 174.900 -0.011 0.000 1.244 65 G CA 0.421 45.512 45.100 -0.015 0.000 0.849 65 G HN 1.167 nan 8.290 nan 0.000 0.532 66 G N 0.087 108.880 108.800 -0.013 0.000 2.641 66 G HA2 0.661 4.620 3.960 -0.003 0.000 0.239 66 G HA3 0.661 4.620 3.960 -0.003 0.000 0.239 66 G C 0.485 175.376 174.900 -0.014 0.000 1.402 66 G CA 0.006 45.099 45.100 -0.013 0.000 1.046 66 G HN 1.133 nan 8.290 nan 0.000 0.565 67 A N -1.003 121.807 122.820 -0.018 0.000 2.531 67 A HA 0.353 4.672 4.320 -0.003 0.000 0.236 67 A C 1.504 179.076 177.584 -0.020 0.000 1.062 67 A CA 0.459 52.484 52.037 -0.020 0.000 0.760 67 A CB 0.467 19.451 19.000 -0.026 0.000 0.995 67 A HN 1.548 nan 8.150 nan 0.000 0.501 68 V N -0.582 119.321 119.914 -0.017 0.000 3.406 68 V HA 0.232 4.350 4.120 -0.003 0.000 0.263 68 V C 0.474 176.558 176.094 -0.016 0.000 1.172 68 V CA 1.385 63.676 62.300 -0.014 0.000 1.140 68 V CB -1.744 30.074 31.823 -0.009 0.000 0.784 68 V HN 0.982 nan 8.190 nan 0.000 0.467 69 K N -1.289 119.096 120.400 -0.025 0.000 2.578 69 K HA 0.621 4.940 4.320 -0.003 0.000 0.287 69 K C -3.442 173.130 176.600 -0.047 0.000 1.010 69 K CA -1.907 54.361 56.287 -0.032 0.000 0.889 69 K CB 0.896 33.382 32.500 -0.023 0.000 1.514 69 K HN -0.136 nan 8.250 nan 0.000 0.424 70 P HA 0.028 nan 4.420 nan 0.000 0.269 70 P C 0.721 177.985 177.300 -0.060 0.000 1.217 70 P CA -0.341 62.712 63.100 -0.078 0.000 0.783 70 P CB 0.422 32.060 31.700 -0.103 0.000 0.898 71 L N 0.582 121.769 121.223 -0.060 0.000 2.013 71 L HA -0.181 4.157 4.340 -0.003 0.000 0.212 71 L C 1.763 178.608 176.870 -0.042 0.000 1.073 71 L CA 2.005 56.818 54.840 -0.046 0.000 0.753 71 L CB -0.485 41.547 42.059 -0.044 0.000 0.890 71 L HN 0.464 nan 8.230 nan 0.000 0.432 72 M N -1.804 117.765 119.600 -0.051 0.000 2.410 72 M HA 0.233 4.711 4.480 -0.003 0.000 0.376 72 M C -0.291 175.979 176.300 -0.050 0.000 1.051 72 M CA 0.077 55.351 55.300 -0.044 0.000 0.949 72 M CB 1.101 33.675 32.600 -0.043 0.000 1.577 72 M HN 0.033 nan 8.290 nan 0.000 0.560 73 R N 0.151 120.616 120.500 -0.060 0.000 2.808 73 R HA 0.459 4.797 4.340 -0.003 0.000 0.272 73 R C -0.691 175.581 176.300 -0.047 0.000 0.995 73 R CA -1.005 55.057 56.100 -0.063 0.000 0.917 73 R CB 1.888 32.124 30.300 -0.106 0.000 1.217 73 R HN -0.049 nan 8.270 nan 0.000 0.471 74 E N 1.299 121.482 120.200 -0.028 0.000 2.373 74 E HA 0.068 4.416 4.350 -0.003 0.000 0.263 74 E C -0.393 176.200 176.600 -0.013 0.000 1.073 74 E CA -0.576 55.818 56.400 -0.009 0.000 0.894 74 E CB 0.737 30.444 29.700 0.013 0.000 1.008 74 E HN 0.215 nan 8.360 nan 0.000 0.420 75 L N 3.175 124.396 121.223 -0.003 0.000 2.455 75 L HA 0.155 4.493 4.340 -0.003 0.000 0.272 75 L C -0.200 176.695 176.870 0.042 0.000 1.174 75 L CA 0.268 55.108 54.840 -0.001 0.000 0.869 75 L CB -0.061 42.001 42.059 0.004 0.000 1.130 75 L HN 0.405 nan 8.230 nan 0.000 0.474 76 I N 3.874 124.474 120.570 0.050 0.000 2.603 76 I HA 0.678 4.846 4.170 -0.003 0.000 0.300 76 I C -0.379 175.827 176.117 0.149 0.000 1.017 76 I CA -0.770 60.616 61.300 0.143 0.000 1.098 76 I CB 1.692 39.839 38.000 0.245 0.000 1.279 76 I HN 0.624 nan 8.210 nan 0.000 0.437 77 I N 2.074 122.772 120.570 0.214 0.000 2.910 77 I HA 0.942 5.110 4.170 -0.003 0.000 0.310 77 I C 0.582 176.842 176.117 0.238 0.000 1.043 77 I CA -1.056 60.378 61.300 0.223 0.000 1.053 77 I CB 1.693 39.781 38.000 0.148 0.000 1.242 77 I HN 0.852 nan 8.210 nan 0.000 0.452 85 S N 0.493 116.212 115.700 0.031 0.000 2.446 85 S HA 0.327 4.795 4.470 -0.003 0.000 0.225 85 S C 1.851 176.469 174.600 0.029 0.000 1.016 85 S CA 1.400 59.611 58.200 0.019 0.000 0.943 85 S CB 0.322 63.520 63.200 -0.003 0.000 0.786 85 S HN 0.941 nan 8.310 nan 0.000 0.508 86 G N 0.696 109.525 108.800 0.049 0.000 2.213 86 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.236 86 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.236 86 G C 0.239 175.179 174.900 0.067 0.000 0.991 86 G CA 0.236 45.373 45.100 0.062 0.000 0.629 86 G HN 0.561 nan 8.290 nan 0.000 0.517 87 L N 1.887 123.133 121.223 0.040 0.000 3.193 87 L HA 0.290 4.628 4.340 -0.003 0.000 0.305 87 L C -0.401 176.452 176.870 -0.029 0.000 1.299 87 L CA -0.661 54.197 54.840 0.030 0.000 0.904 87 L CB 0.358 42.423 42.059 0.010 0.000 1.331 87 L HN 0.125 nan 8.230 nan 0.000 0.588 88 D N 0.394 120.770 120.400 -0.041 0.000 2.399 88 D HA 0.400 5.038 4.640 -0.003 0.000 0.241 88 D C 0.922 176.874 176.300 -0.580 0.000 1.133 88 D CA 1.135 54.990 54.000 -0.242 0.000 0.890 88 D CB 2.276 42.998 40.800 -0.130 0.000 1.201 88 D HN 0.393 nan 8.370 nan 0.000 0.432 89 G N 1.928 110.170 108.800 -0.930 0.000 1.929 89 G HA2 -0.148 3.811 3.960 -0.003 0.000 0.219 89 G HA3 -0.148 3.811 3.960 -0.003 0.000 0.219 89 G C -2.357 172.312 174.900 -0.385 0.000 2.200 89 G CA -0.562 43.963 45.100 -0.959 0.000 1.552 89 G HN 0.556 nan 8.290 nan 0.000 0.498 90 P HA 0.564 nan 4.420 nan 0.000 0.274 90 P C -0.237 177.004 177.300 -0.100 0.000 1.231 90 P CA 0.707 63.744 63.100 -0.104 0.000 0.790 90 P CB 1.227 32.893 31.700 -0.058 0.000 0.951 91 A N 3.495 126.275 122.820 -0.066 0.000 2.404 91 A HA 0.424 4.742 4.320 -0.003 0.000 0.273 91 A C 0.115 177.676 177.584 -0.039 0.000 1.144 91 A CA -0.295 51.712 52.037 -0.051 0.000 0.806 91 A CB -0.657 18.322 19.000 -0.034 0.000 1.080 91 A HN 0.518 nan 8.150 nan 0.000 0.509 92 L N 4.158 125.359 121.223 -0.037 0.000 2.330 92 L HA 0.520 4.858 4.340 -0.003 0.000 0.271 92 L C -1.785 175.075 176.870 -0.016 0.000 1.013 92 L CA -2.054 52.770 54.840 -0.026 0.000 0.816 92 L CB 1.899 43.942 42.059 -0.027 0.000 1.287 92 L HN 0.564 nan 8.230 nan 0.000 0.435 93 P HA 0.133 nan 4.420 nan 0.000 0.275 93 P C -0.839 176.463 177.300 0.002 0.000 1.228 93 P CA -0.511 62.591 63.100 0.003 0.000 0.786 93 P CB 0.715 32.425 31.700 0.017 0.000 0.927 94 E N 2.308 122.508 120.200 0.000 0.000 2.415 94 E HA 0.128 4.476 4.350 -0.003 0.000 0.262 94 E C -1.975 174.627 176.600 0.002 0.000 1.038 94 E CA -1.472 54.924 56.400 -0.007 0.000 0.921 94 E CB -0.677 29.019 29.700 -0.007 0.000 0.950 94 E HN 0.352 nan 8.360 nan 0.000 0.438 95 P HA -0.003 nan 4.420 nan 0.000 0.268 95 P C 0.487 177.799 177.300 0.020 0.000 1.205 95 P CA 0.334 63.410 63.100 -0.039 0.000 0.771 95 P CB 0.417 32.008 31.700 -0.183 0.000 0.858 96 T N -0.684 113.956 114.554 0.142 0.000 3.069 96 T HA 0.327 4.675 4.350 -0.003 0.000 0.252 96 T C 0.225 175.074 174.700 0.250 0.000 1.053 96 T CA -0.172 62.026 62.100 0.163 0.000 0.964 96 T CB -0.796 68.166 68.868 0.158 0.000 1.005 96 T HN 0.421 nan 8.240 nan 0.000 0.532 97 F N -0.264 119.687 119.950 0.001 0.000 2.643 97 F HA 0.898 5.424 4.527 -0.002 0.000 0.314 97 F C -0.887 174.913 175.800 0.000 0.000 1.096 97 F CA -2.065 55.936 58.000 0.001 0.000 0.953 97 F CB 0.990 39.992 39.000 0.002 0.000 1.345 97 F HN 0.023 nan 8.300 nan 0.000 0.468 98 A N 1.956 124.761 122.820 -0.027 0.000 2.306 98 A HA 0.844 5.162 4.320 -0.003 0.000 0.330 98 A C -2.672 174.852 177.584 -0.100 0.000 1.146 98 A CA -1.895 50.071 52.037 -0.119 0.000 0.827 98 A CB 0.298 19.289 19.000 -0.015 0.000 1.178 98 A HN 0.621 nan 8.150 nan 0.000 0.490 99 P HA 0.137 nan 4.420 nan 0.000 0.272 99 P C -0.720 176.589 177.300 0.014 0.000 1.240 99 P CA -0.279 62.792 63.100 -0.048 0.000 0.791 99 P CB 0.395 32.054 31.700 -0.069 0.000 0.978 100 Q N 0.968 120.791 119.800 0.038 0.000 2.432 100 Q HA 0.017 4.355 4.340 -0.003 0.000 0.264 100 Q C 0.357 176.367 176.000 0.016 0.000 1.035 100 Q CA 0.289 56.113 55.803 0.035 0.000 0.908 100 Q CB -0.203 28.556 28.738 0.036 0.000 1.280 100 Q HN 0.358 nan 8.270 nan 0.000 0.455 101 N N 1.049 119.758 118.700 0.016 0.000 3.178 101 N HA 0.116 4.855 4.740 -0.003 0.000 0.300 101 N C -1.124 174.392 175.510 0.009 0.000 1.242 101 N CA -0.142 52.913 53.050 0.009 0.000 1.192 101 N CB -0.521 37.972 38.487 0.010 0.000 1.463 101 N HN 0.570 nan 8.380 nan 0.000 0.539 102 C N -1.561 117.744 119.300 0.008 0.000 3.259 102 C HA 0.696 5.155 4.460 -0.003 0.000 0.344 102 C C 0.378 175.372 174.990 0.008 0.000 1.401 102 C CA -0.938 58.085 59.018 0.010 0.000 1.219 102 C CB 0.662 28.409 27.740 0.012 0.000 1.521 102 C HN 0.435 nan 8.230 nan 0.000 0.455 103 T N -0.580 113.980 114.554 0.010 0.000 2.847 103 T HA 0.599 4.947 4.350 -0.003 0.000 0.279 103 T C 1.314 176.018 174.700 0.008 0.000 0.984 103 T CA 0.302 62.407 62.100 0.008 0.000 0.988 103 T CB 1.098 69.973 68.868 0.011 0.000 1.040 103 T HN 2.111 nan 8.240 nan 0.000 0.528 104 A N 0.739 123.561 122.820 0.004 0.000 1.883 104 A HA -0.032 4.287 4.320 -0.003 0.000 0.217 104 A C 2.425 180.012 177.584 0.005 0.000 1.186 104 A CA 1.899 53.937 52.037 0.001 0.000 0.624 104 A CB -1.422 17.574 19.000 -0.006 0.000 0.822 104 A HN 0.745 nan 8.150 nan 0.000 0.444 105 V N -0.014 119.910 119.914 0.016 0.000 2.343 105 V HA -0.284 3.834 4.120 -0.003 0.000 0.247 105 V C 2.418 178.536 176.094 0.039 0.000 1.051 105 V CA 2.346 64.669 62.300 0.038 0.000 1.036 105 V CB -0.869 30.992 31.823 0.064 0.000 0.654 105 V HN 0.646 nan 8.190 nan 0.000 0.451 106 E N -0.363 119.860 120.200 0.038 0.000 2.077 106 E HA -0.251 4.098 4.350 -0.003 0.000 0.193 106 E C 2.110 178.707 176.600 -0.006 0.000 0.989 106 E CA 1.399 57.816 56.400 0.028 0.000 0.800 106 E CB -0.202 29.516 29.700 0.030 0.000 0.746 106 E HN 0.413 nan 8.360 nan 0.000 0.452 107 L N 0.453 121.674 121.223 -0.004 0.000 2.109 107 L HA -0.112 4.226 4.340 -0.003 0.000 0.207 107 L C 2.058 178.912 176.870 -0.026 0.000 1.086 107 L CA 1.580 56.414 54.840 -0.010 0.000 0.760 107 L CB -0.231 41.829 42.059 0.001 0.000 0.910 107 L HN 0.142 nan 8.230 nan 0.000 0.437 108 M N -0.953 118.629 119.600 -0.029 0.000 2.086 108 M HA -0.184 4.294 4.480 -0.003 0.000 0.261 108 M C 2.310 178.560 176.300 -0.084 0.000 1.067 108 M CA 1.893 57.166 55.300 -0.045 0.000 1.116 108 M CB -0.639 31.940 32.600 -0.034 0.000 1.348 108 M HN 0.401 nan 8.290 nan 0.000 0.407 109 A N 0.503 123.246 122.820 -0.129 0.000 1.883 109 A HA -0.224 4.094 4.320 -0.003 0.000 0.217 109 A C 2.181 179.655 177.584 -0.183 0.000 1.186 109 A CA 2.088 53.959 52.037 -0.277 0.000 0.624 109 A CB -0.767 17.927 19.000 -0.510 0.000 0.822 109 A HN 0.474 nan 8.150 nan 0.000 0.444 110 K N -0.858 119.477 120.400 -0.108 0.000 2.032 110 K HA -0.166 4.152 4.320 -0.003 0.000 0.209 110 K C 2.025 178.591 176.600 -0.056 0.000 1.048 110 K CA 1.981 58.228 56.287 -0.066 0.000 0.927 110 K CB -0.460 32.018 32.500 -0.037 0.000 0.712 110 K HN 0.445 nan 8.250 nan 0.000 0.441 111 T N 2.213 116.736 114.554 -0.051 0.000 2.684 111 T HA -0.148 4.200 4.350 -0.003 0.000 0.267 111 T C 1.856 176.529 174.700 -0.046 0.000 1.036 111 T CA 1.597 63.672 62.100 -0.041 0.000 1.148 111 T CB -0.172 68.674 68.868 -0.035 0.000 0.863 111 T HN 0.185 nan 8.240 nan 0.000 0.436 112 L N 0.112 121.298 121.223 -0.063 0.000 2.056 112 L HA -0.057 4.282 4.340 -0.003 0.000 0.207 112 L C 2.982 179.821 176.870 -0.051 0.000 1.078 112 L CA 1.309 56.114 54.840 -0.057 0.000 0.749 112 L CB -0.489 41.527 42.059 -0.072 0.000 0.901 112 L HN 0.150 nan 8.230 nan 0.000 0.433 113 R N -0.026 120.435 120.500 -0.066 0.000 2.081 113 R HA -0.202 4.137 4.340 -0.003 0.000 0.235 113 R C 2.220 178.502 176.300 -0.031 0.000 1.131 113 R CA 1.573 57.644 56.100 -0.048 0.000 0.960 113 R CB -0.183 30.084 30.300 -0.056 0.000 0.856 113 R HN 0.387 nan 8.270 nan 0.000 0.436 114 E N 0.478 120.660 120.200 -0.031 0.000 2.208 114 E HA -0.061 4.288 4.350 -0.003 0.000 0.193 114 E C 0.106 176.694 176.600 -0.019 0.000 0.988 114 E CA 0.142 56.528 56.400 -0.022 0.000 0.828 114 E CB 0.154 29.841 29.700 -0.022 0.000 0.763 114 E HN 0.009 nan 8.360 nan 0.000 0.478 115 S N -0.970 114.717 115.700 -0.022 0.000 2.562 115 S HA 0.217 4.686 4.470 -0.003 0.000 0.281 115 S C 0.616 175.207 174.600 -0.014 0.000 1.333 115 S CA 0.217 58.406 58.200 -0.018 0.000 1.052 115 S CB 1.425 64.613 63.200 -0.020 0.000 0.884 115 S HN 0.311 nan 8.310 nan 0.000 0.506 116 A N 3.485 126.298 122.820 -0.012 0.000 2.275 116 A HA 0.273 4.592 4.320 -0.003 0.000 0.212 116 A C 0.488 178.067 177.584 -0.008 0.000 1.201 116 A CA 0.203 52.234 52.037 -0.009 0.000 0.843 116 A CB -0.208 18.787 19.000 -0.009 0.000 0.873 116 A HN 0.893 nan 8.150 nan 0.000 0.492 117 E N -0.793 119.402 120.200 -0.009 0.000 2.413 117 E HA 0.526 4.874 4.350 -0.003 0.000 0.277 117 E C -3.267 173.327 176.600 -0.009 0.000 0.958 117 E CA -2.608 53.787 56.400 -0.008 0.000 0.779 117 E CB 0.942 30.637 29.700 -0.009 0.000 1.278 117 E HN -0.107 nan 8.360 nan 0.000 0.456 118 P HA 0.024 nan 4.420 nan 0.000 0.266 118 P C -0.822 176.470 177.300 -0.012 0.000 1.195 118 P CA -0.169 62.926 63.100 -0.008 0.000 0.768 118 P CB 0.623 32.321 31.700 -0.003 0.000 0.838 119 V N 3.503 123.406 119.914 -0.018 0.000 2.547 119 V HA 0.283 4.402 4.120 -0.003 0.000 0.299 119 V C 0.443 176.523 176.094 -0.024 0.000 1.040 119 V CA -0.277 62.010 62.300 -0.021 0.000 0.913 119 V CB 1.782 33.588 31.823 -0.027 0.000 0.992 119 V HN 0.465 nan 8.190 nan 0.000 0.449 120 T N 5.897 120.440 114.554 -0.018 0.000 2.771 120 T HA 0.548 4.897 4.350 -0.003 0.000 0.291 120 T C -0.091 174.591 174.700 -0.029 0.000 0.954 120 T CA 0.070 62.161 62.100 -0.016 0.000 1.045 120 T CB 0.292 69.165 68.868 0.007 0.000 0.917 120 T HN 0.358 nan 8.240 nan 0.000 0.484 121 I N 3.448 123.989 120.570 -0.049 0.000 2.353 121 I HA 0.386 4.555 4.170 -0.003 0.000 0.293 121 I C -0.357 175.720 176.117 -0.067 0.000 0.992 121 I CA -0.796 60.467 61.300 -0.061 0.000 1.268 121 I CB 1.465 39.416 38.000 -0.082 0.000 1.387 121 I HN 0.237 nan 8.210 nan 0.000 0.478 122 V N 5.218 125.098 119.914 -0.057 0.000 2.378 122 V HA 0.386 4.504 4.120 -0.003 0.000 0.288 122 V C -0.284 175.769 176.094 -0.068 0.000 1.016 122 V CA -0.474 61.789 62.300 -0.061 0.000 0.840 122 V CB 1.590 33.393 31.823 -0.034 0.000 0.994 122 V HN 0.838 nan 8.190 nan 0.000 0.431 123 S N 1.444 117.090 115.700 -0.090 0.000 2.659 123 S HA 0.472 4.941 4.470 -0.003 0.000 0.312 123 S C 0.320 174.868 174.600 -0.086 0.000 1.114 123 S CA -0.120 58.028 58.200 -0.086 0.000 1.063 123 S CB 1.488 64.627 63.200 -0.102 0.000 0.996 123 S HN 0.871 nan 8.310 nan 0.000 0.478 124 T N -0.382 114.131 114.554 -0.067 0.000 3.132 124 T HA 0.507 4.856 4.350 -0.003 0.000 0.274 124 T C 0.765 175.433 174.700 -0.053 0.000 1.011 124 T CA 0.124 62.187 62.100 -0.062 0.000 0.899 124 T CB 0.130 68.968 68.868 -0.050 0.000 1.089 124 T HN 0.823 nan 8.240 nan 0.000 0.543 125 G N 1.572 110.339 108.800 -0.055 0.000 3.119 125 G HA2 0.704 4.663 3.960 -0.003 0.000 0.206 125 G HA3 0.704 4.663 3.960 -0.003 0.000 0.206 125 G C -3.014 171.832 174.900 -0.091 0.000 1.313 125 G CA -2.046 43.025 45.100 -0.049 0.000 1.010 125 G HN 0.055 nan 8.290 nan 0.000 0.578 126 P HA 0.112 nan 4.420 nan 0.000 0.268 126 P C 0.063 177.294 177.300 -0.115 0.000 1.208 126 P CA 0.042 63.047 63.100 -0.158 0.000 0.777 126 P CB 0.588 32.170 31.700 -0.197 0.000 0.875 127 Q N 0.631 120.365 119.800 -0.110 0.000 2.322 127 Q HA -0.000 4.338 4.340 -0.003 0.000 0.203 127 Q C 1.279 177.229 176.000 -0.083 0.000 0.923 127 Q CA 0.599 56.343 55.803 -0.098 0.000 0.949 127 Q CB -0.760 27.917 28.738 -0.100 0.000 1.039 127 Q HN 0.500 nan 8.270 nan 0.000 0.496 128 T N 1.184 115.689 114.554 -0.081 0.000 2.635 128 T HA -0.152 4.196 4.350 -0.003 0.000 0.267 128 T C 1.532 176.203 174.700 -0.049 0.000 1.040 128 T CA 1.538 63.599 62.100 -0.065 0.000 1.156 128 T CB -0.013 68.815 68.868 -0.067 0.000 0.863 128 T HN 0.356 nan 8.240 nan 0.000 0.430 129 N N 0.878 119.550 118.700 -0.047 0.000 2.120 129 N HA -0.053 4.685 4.740 -0.003 0.000 0.188 129 N C 2.060 177.550 175.510 -0.033 0.000 1.024 129 N CA 0.802 53.832 53.050 -0.033 0.000 0.852 129 N CB -0.756 37.712 38.487 -0.031 0.000 1.003 129 N HN 0.239 nan 8.380 nan 0.000 0.424 130 V N 1.771 121.653 119.914 -0.053 0.000 2.295 130 V HA -0.197 3.921 4.120 -0.003 0.000 0.246 130 V C 2.506 178.566 176.094 -0.057 0.000 1.049 130 V CA 1.829 64.090 62.300 -0.066 0.000 1.024 130 V CB -1.054 30.709 31.823 -0.100 0.000 0.648 130 V HN 0.284 nan 8.190 nan 0.000 0.447 131 A N -0.197 122.590 122.820 -0.055 0.000 1.902 131 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 131 A C 2.237 179.814 177.584 -0.012 0.000 1.181 131 A CA 1.833 53.847 52.037 -0.038 0.000 0.623 131 A CB -0.565 18.412 19.000 -0.038 0.000 0.818 131 A HN 0.503 nan 8.150 nan 0.000 0.443 132 L N -1.120 120.097 121.223 -0.010 0.000 2.046 132 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 132 L C 2.567 179.458 176.870 0.035 0.000 1.077 132 L CA 1.217 56.059 54.840 0.004 0.000 0.747 132 L CB -0.534 41.525 42.059 -0.000 0.000 0.896 132 L HN 0.490 nan 8.230 nan 0.000 0.432 133 L N -0.108 121.144 121.223 0.049 0.000 2.012 133 L HA -0.220 4.119 4.340 -0.003 0.000 0.210 133 L C 2.342 179.292 176.870 0.134 0.000 1.073 133 L CA 1.772 56.679 54.840 0.111 0.000 0.748 133 L CB -0.411 41.679 42.059 0.052 0.000 0.891 133 L HN 0.089 nan 8.230 nan 0.000 0.431 134 L N -0.555 120.708 121.223 0.066 0.000 2.017 134 L HA -0.248 4.091 4.340 -0.003 0.000 0.208 134 L C 2.248 179.278 176.870 0.266 0.000 1.073 134 L CA 2.086 56.999 54.840 0.122 0.000 0.745 134 L CB -0.785 41.252 42.059 -0.037 0.000 0.894 134 L HN 0.427 nan 8.230 nan 0.000 0.432 135 N N -0.881 117.887 118.700 0.114 0.000 2.216 135 N HA -0.112 4.626 4.740 -0.003 0.000 0.183 135 N C 1.722 177.235 175.510 0.004 0.000 1.017 135 N CA 1.195 54.282 53.050 0.061 0.000 0.861 135 N CB 0.103 38.603 38.487 0.020 0.000 0.986 135 N HN 0.206 nan 8.380 nan 0.000 0.428 136 S N -0.695 114.988 115.700 -0.028 0.000 2.501 136 S HA 0.045 4.513 4.470 -0.003 0.000 0.220 136 S C 0.224 174.598 174.600 -0.377 0.000 0.997 136 S CA 0.435 58.520 58.200 -0.192 0.000 0.919 136 S CB 0.184 63.242 63.200 -0.236 0.000 0.778 136 S HN 0.367 nan 8.310 nan 0.000 0.523 137 H N 1.040 120.140 119.070 0.051 0.000 2.439 137 H HA 0.240 4.795 4.556 -0.003 0.000 0.230 137 H C -2.117 173.243 175.328 0.054 0.000 1.420 137 H CA -1.660 54.417 56.048 0.050 0.000 1.305 137 H CB 0.695 30.492 29.762 0.059 0.000 1.667 137 H HN 0.215 nan 8.280 nan 0.000 0.515 138 P HA -0.178 nan 4.420 nan 0.000 0.219 138 P C 1.462 178.640 177.300 -0.205 0.000 1.146 138 P CA 1.104 63.985 63.100 -0.365 0.000 0.808 138 P CB 0.435 31.968 31.700 -0.279 0.000 0.779 139 E N 0.745 120.932 120.200 -0.023 0.000 2.409 139 E HA -0.114 4.235 4.350 -0.003 0.000 0.198 139 E C 1.581 178.217 176.600 0.059 0.000 1.024 139 E CA 0.780 57.190 56.400 0.017 0.000 0.861 139 E CB -0.920 28.804 29.700 0.039 0.000 0.788 139 E HN 0.341 nan 8.360 nan 0.000 0.521 140 L N 0.011 121.308 121.223 0.123 0.000 2.640 140 L HA 0.209 4.547 4.340 -0.003 0.000 0.230 140 L C 2.081 179.055 176.870 0.174 0.000 1.123 140 L CA -0.167 54.741 54.840 0.113 0.000 0.900 140 L CB -0.303 41.789 42.059 0.055 0.000 1.146 140 L HN 0.116 nan 8.230 nan 0.000 0.484 141 H N 0.035 119.115 119.070 0.017 0.000 2.387 141 H HA -0.152 4.402 4.556 -0.003 0.000 0.299 141 H C 2.361 177.689 175.328 -0.000 0.000 1.099 141 H CA 1.523 57.575 56.048 0.007 0.000 1.315 141 H CB 0.296 30.063 29.762 0.009 0.000 1.380 141 H HN 0.423 nan 8.280 nan 0.000 0.513 142 S N 0.534 116.310 115.700 0.127 0.000 2.507 142 S HA -0.037 4.432 4.470 -0.003 0.000 0.235 142 S C 1.628 176.249 174.600 0.035 0.000 0.988 142 S CA 0.627 58.865 58.200 0.064 0.000 0.944 142 S CB 0.082 63.309 63.200 0.046 0.000 0.762 142 S HN 0.220 nan 8.310 nan 0.000 0.526 143 K N 0.766 121.185 120.400 0.032 0.000 2.404 143 K HA 0.369 4.687 4.320 -0.003 0.000 0.194 143 K C -0.083 176.513 176.600 -0.008 0.000 1.023 143 K CA 0.063 56.354 56.287 0.007 0.000 1.094 143 K CB 0.097 32.597 32.500 -0.001 0.000 0.841 143 K HN 0.515 nan 8.250 nan 0.000 0.523 144 I N 0.862 121.424 120.570 -0.012 0.000 2.328 144 I HA 0.118 4.287 4.170 -0.003 0.000 0.287 144 I C 1.217 177.315 176.117 -0.032 0.000 1.012 144 I CA -0.409 60.867 61.300 -0.040 0.000 1.195 144 I CB 1.757 39.705 38.000 -0.086 0.000 1.350 144 I HN -0.104 nan 8.210 nan 0.000 0.464 145 A N 7.376 130.182 122.820 -0.024 0.000 1.898 145 A HA 0.028 4.346 4.320 -0.003 0.000 0.216 145 A C 0.941 178.516 177.584 -0.015 0.000 1.181 145 A CA 1.193 53.224 52.037 -0.011 0.000 0.620 145 A CB 0.053 19.052 19.000 -0.001 0.000 0.819 145 A HN 0.847 nan 8.150 nan 0.000 0.442 146 R N -2.680 117.801 120.500 -0.032 0.000 2.765 146 R HA 0.626 4.964 4.340 -0.003 0.000 0.277 146 R C -1.998 174.251 176.300 -0.085 0.000 1.028 146 R CA -0.824 55.246 56.100 -0.051 0.000 0.860 146 R CB 0.420 30.716 30.300 -0.006 0.000 1.270 146 R HN 0.049 nan 8.270 nan 0.000 0.484 147 I N 1.747 122.235 120.570 -0.137 0.000 2.410 147 I HA 0.341 4.509 4.170 -0.003 0.000 0.286 147 I C -0.693 175.296 176.117 -0.214 0.000 1.009 147 I CA -1.227 59.970 61.300 -0.173 0.000 1.111 147 I CB 2.265 40.132 38.000 -0.221 0.000 1.262 147 I HN 0.293 nan 8.210 nan 0.000 0.443 148 V N 7.282 127.088 119.914 -0.180 0.000 2.328 148 V HA 0.445 4.563 4.120 -0.003 0.000 0.278 148 V C 0.118 176.086 176.094 -0.210 0.000 1.021 148 V CA -0.550 61.612 62.300 -0.230 0.000 0.838 148 V CB 1.148 32.877 31.823 -0.156 0.000 0.999 148 V HN 0.583 nan 8.190 nan 0.000 0.447 149 I N 2.287 122.708 120.570 -0.248 0.000 2.648 149 I HA 0.686 4.854 4.170 -0.003 0.000 0.304 149 I C -0.390 175.626 176.117 -0.168 0.000 1.009 149 I CA -0.775 60.409 61.300 -0.195 0.000 1.114 149 I CB 1.907 39.780 38.000 -0.211 0.000 1.293 149 I HN 0.524 nan 8.210 nan 0.000 0.449 150 M N 5.115 124.642 119.600 -0.121 0.000 2.088 150 M HA 0.715 5.193 4.480 -0.003 0.000 0.346 150 M C -0.490 175.758 176.300 -0.086 0.000 1.111 150 M CA 0.009 55.250 55.300 -0.097 0.000 1.017 150 M CB 0.174 32.734 32.600 -0.066 0.000 1.568 150 M HN 1.071 nan 8.290 nan 0.000 0.445 151 G N 2.288 111.043 108.800 -0.074 0.000 2.340 151 G HA2 0.519 4.477 3.960 -0.003 0.000 0.298 151 G HA3 0.519 4.477 3.960 -0.003 0.000 0.298 151 G C -0.656 174.229 174.900 -0.026 0.000 1.498 151 G CA 0.320 45.390 45.100 -0.050 0.000 0.847 151 G HN 1.263 nan 8.290 nan 0.000 0.594 152 G N -1.093 107.695 108.800 -0.019 0.000 2.796 152 G HA2 0.544 4.502 3.960 -0.003 0.000 0.571 152 G HA3 0.544 4.502 3.960 -0.003 0.000 0.571 152 G C -0.019 174.855 174.900 -0.043 0.000 1.370 152 G CA 0.765 45.850 45.100 -0.025 0.000 0.856 152 G HN 2.777 nan 8.290 nan 0.000 0.538 153 A N -0.987 121.804 122.820 -0.048 0.000 2.512 153 A HA 0.723 5.041 4.320 -0.003 0.000 0.294 153 A C 0.580 178.134 177.584 -0.050 0.000 1.054 153 A CA 0.784 52.793 52.037 -0.046 0.000 0.756 153 A CB 1.334 20.326 19.000 -0.013 0.000 1.293 153 A HN 2.141 nan 8.150 nan 0.000 0.395 154 M N 2.379 121.942 119.600 -0.062 0.000 2.175 154 M HA 0.084 4.562 4.480 -0.003 0.000 0.264 154 M C 1.217 177.495 176.300 -0.036 0.000 1.063 154 M CA 2.445 57.704 55.300 -0.068 0.000 1.119 154 M CB -0.114 32.425 32.600 -0.102 0.000 1.377 154 M HN 0.868 nan 8.290 nan 0.000 0.415 155 G N 0.086 108.877 108.800 -0.016 0.000 2.714 155 G HA2 0.410 4.369 3.960 -0.003 0.000 0.197 155 G HA3 0.410 4.369 3.960 -0.003 0.000 0.197 155 G C -0.535 174.400 174.900 0.059 0.000 1.449 155 G CA -0.869 44.245 45.100 0.024 0.000 1.065 155 G HN 0.292 nan 8.290 nan 0.000 0.575 156 L N 0.734 122.019 121.223 0.102 0.000 2.467 156 L HA 0.372 4.711 4.340 -0.003 0.000 0.270 156 L C 1.426 178.403 176.870 0.178 0.000 1.205 156 L CA -0.224 54.698 54.840 0.136 0.000 0.828 156 L CB 0.307 42.462 42.059 0.160 0.000 1.101 156 L HN 0.556 nan 8.230 nan 0.000 0.479 157 G N 0.489 109.397 108.800 0.180 0.000 2.562 157 G HA2 0.142 4.100 3.960 -0.003 0.000 0.275 157 G HA3 0.142 4.100 3.960 -0.003 0.000 0.275 157 G C 0.448 175.553 174.900 0.341 0.000 1.196 157 G CA -0.460 44.767 45.100 0.211 0.000 0.908 157 G HN 0.829 nan 8.290 nan 0.000 0.524 158 N N -1.610 117.295 118.700 0.341 0.000 2.184 158 N HA 0.012 4.750 4.740 -0.003 0.000 0.206 158 N C 1.004 176.796 175.510 0.471 0.000 1.151 158 N CA -0.038 53.262 53.050 0.416 0.000 0.878 158 N CB 0.244 38.855 38.487 0.208 0.000 1.014 158 N HN 0.724 nan 8.380 nan 0.000 0.512 159 W N 1.480 122.874 121.300 0.156 0.000 3.412 159 W HA 0.202 4.860 4.660 -0.003 0.000 0.236 159 W C -0.574 175.911 176.519 -0.057 0.000 1.030 159 W CA 1.155 58.545 57.345 0.076 0.000 1.850 159 W CB 0.509 30.027 29.460 0.095 0.000 0.979 159 W HN 0.011 nan 8.180 nan 0.000 0.716 160 T N -3.008 111.550 114.554 0.007 0.000 2.926 160 T HA 0.396 4.744 4.350 -0.003 0.000 0.289 160 T C -1.896 172.820 174.700 0.027 0.000 1.054 160 T CA -1.470 60.572 62.100 -0.097 0.000 1.015 160 T CB 1.947 70.720 68.868 -0.159 0.000 1.167 160 T HN -0.358 nan 8.240 nan 0.000 0.526 161 P HA -0.040 nan 4.420 nan 0.000 0.216 161 P C 1.171 178.513 177.300 0.071 0.000 1.154 161 P CA 1.638 64.756 63.100 0.030 0.000 0.865 161 P CB -0.128 31.566 31.700 -0.010 0.000 0.789 162 A N -2.375 120.495 122.820 0.083 0.000 2.303 162 A HA 0.570 4.888 4.320 -0.003 0.000 0.217 162 A C 1.004 178.654 177.584 0.111 0.000 1.205 162 A CA 0.416 52.510 52.037 0.094 0.000 0.875 162 A CB -0.065 18.993 19.000 0.097 0.000 0.910 162 A HN 0.207 nan 8.150 nan 0.000 0.501 163 A N 0.114 123.017 122.820 0.140 0.000 2.355 163 A HA 0.589 4.907 4.320 -0.003 0.000 0.317 163 A C -0.289 177.416 177.584 0.201 0.000 1.094 163 A CA -0.510 51.632 52.037 0.174 0.000 0.764 163 A CB 0.834 20.003 19.000 0.281 0.000 1.230 163 A HN 0.166 nan 8.150 nan 0.000 0.448 164 E N 1.906 122.202 120.200 0.159 0.000 2.373 164 E HA 0.124 4.473 4.350 -0.003 0.000 0.263 164 E C 0.342 177.056 176.600 0.189 0.000 1.073 164 E CA -0.408 56.089 56.400 0.162 0.000 0.894 164 E CB 0.538 30.271 29.700 0.055 0.000 1.008 164 E HN 0.586 nan 8.360 nan 0.000 0.420 165 F N 5.349 125.315 119.950 0.026 0.000 2.043 165 F HA -0.315 4.211 4.527 -0.003 0.000 0.297 165 F C 1.572 177.271 175.800 -0.169 0.000 1.121 165 F CA 2.209 60.102 58.000 -0.178 0.000 1.199 165 F CB -0.241 38.575 39.000 -0.306 0.000 0.968 165 F HN 0.501 nan 8.300 nan 0.000 0.478 166 N N 0.774 119.351 118.700 -0.205 0.000 2.104 166 N HA -0.182 4.557 4.740 -0.003 0.000 0.190 166 N C 1.957 177.313 175.510 -0.257 0.000 1.024 166 N CA 1.807 54.672 53.050 -0.309 0.000 0.853 166 N CB -0.445 37.970 38.487 -0.120 0.000 1.008 166 N HN 0.309 nan 8.380 nan 0.000 0.424 167 I N -0.179 120.318 120.570 -0.121 0.000 2.286 167 I HA -0.215 3.953 4.170 -0.003 0.000 0.245 167 I C 2.081 178.150 176.117 -0.081 0.000 1.104 167 I CA 0.766 62.025 61.300 -0.069 0.000 1.397 167 I CB -1.332 36.665 38.000 -0.004 0.000 1.072 167 I HN 0.093 nan 8.210 nan 0.000 0.417 168 Y N 1.993 122.191 120.300 -0.170 0.000 2.207 168 Y HA -0.212 4.336 4.550 -0.003 0.000 0.287 168 Y C 2.604 178.369 175.900 -0.225 0.000 1.156 168 Y CA 1.493 59.515 58.100 -0.131 0.000 1.182 168 Y CB -0.300 38.142 38.460 -0.029 0.000 0.979 168 Y HN -0.117 nan 8.280 nan 0.000 0.521 169 V N -0.226 119.452 119.914 -0.393 0.000 2.407 169 V HA -0.208 3.910 4.120 -0.003 0.000 0.248 169 V C 0.406 176.305 176.094 -0.325 0.000 1.055 169 V CA 2.179 64.211 62.300 -0.447 0.000 1.049 169 V CB -0.358 31.080 31.823 -0.641 0.000 0.662 169 V HN 0.355 nan 8.190 nan 0.000 0.455 170 D N -2.013 118.225 120.400 -0.270 0.000 2.429 170 D HA 0.239 4.877 4.640 -0.003 0.000 0.255 170 D C -2.180 174.032 176.300 -0.146 0.000 1.257 170 D CA -1.541 52.344 54.000 -0.191 0.000 0.890 170 D CB 1.691 42.399 40.800 -0.153 0.000 1.267 170 D HN 0.096 nan 8.370 nan 0.000 0.521 171 P HA -0.058 nan 4.420 nan 0.000 0.216 171 P C 1.029 178.294 177.300 -0.059 0.000 1.153 171 P CA 0.914 63.956 63.100 -0.097 0.000 0.844 171 P CB 0.746 32.379 31.700 -0.111 0.000 0.787 172 E N -0.029 120.132 120.200 -0.065 0.000 2.085 172 E HA -0.157 4.192 4.350 -0.003 0.000 0.194 172 E C 2.162 178.745 176.600 -0.027 0.000 0.994 172 E CA 1.656 58.033 56.400 -0.038 0.000 0.801 172 E CB -1.195 28.479 29.700 -0.043 0.000 0.743 172 E HN 0.128 nan 8.360 nan 0.000 0.453 173 A N 0.924 123.717 122.820 -0.045 0.000 1.902 173 A HA -0.110 4.209 4.320 -0.003 0.000 0.217 173 A C 2.368 179.935 177.584 -0.028 0.000 1.181 173 A CA 1.909 53.921 52.037 -0.043 0.000 0.623 173 A CB -0.881 18.081 19.000 -0.063 0.000 0.818 173 A HN 0.293 nan 8.150 nan 0.000 0.443 174 A N -0.238 122.576 122.820 -0.011 0.000 1.902 174 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 174 A C 1.972 179.658 177.584 0.169 0.000 1.181 174 A CA 2.151 54.226 52.037 0.063 0.000 0.623 174 A CB -0.509 18.546 19.000 0.092 0.000 0.818 174 A HN 0.559 nan 8.150 nan 0.000 0.443 175 E N 0.352 120.612 120.200 0.100 0.000 2.085 175 E HA -0.162 4.186 4.350 -0.003 0.000 0.194 175 E C 1.649 178.305 176.600 0.094 0.000 0.994 175 E CA 1.536 57.997 56.400 0.101 0.000 0.801 175 E CB -0.453 29.268 29.700 0.035 0.000 0.743 175 E HN 0.636 nan 8.360 nan 0.000 0.453 176 I N -0.418 120.178 120.570 0.043 0.000 2.208 176 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 176 I C 2.243 178.357 176.117 -0.004 0.000 1.097 176 I CA 0.912 62.225 61.300 0.023 0.000 1.363 176 I CB -0.268 37.735 38.000 0.004 0.000 1.051 176 I HN 0.058 nan 8.210 nan 0.000 0.413 177 V N 0.487 120.370 119.914 -0.053 0.000 2.255 177 V HA -0.308 3.810 4.120 -0.003 0.000 0.247 177 V C 2.230 178.203 176.094 -0.202 0.000 1.051 177 V CA 2.100 64.294 62.300 -0.175 0.000 1.018 177 V CB -0.718 30.930 31.823 -0.292 0.000 0.641 177 V HN 0.248 nan 8.190 nan 0.000 0.445 178 F N -0.009 119.881 119.950 -0.100 0.000 2.293 178 F HA -0.135 4.390 4.527 -0.003 0.000 0.300 178 F C 2.487 178.247 175.800 -0.067 0.000 1.086 178 F CA 1.372 59.301 58.000 -0.118 0.000 1.375 178 F CB -0.332 38.558 39.000 -0.184 0.000 1.045 178 F HN 0.186 nan 8.300 nan 0.000 0.516 179 Q N -0.585 119.294 119.800 0.132 0.000 2.403 179 Q HA -0.046 4.292 4.340 -0.003 0.000 0.203 179 Q C 2.133 178.182 176.000 0.081 0.000 0.932 179 Q CA 0.796 56.668 55.803 0.114 0.000 0.945 179 Q CB -0.045 28.756 28.738 0.104 0.000 1.045 179 Q HN 0.413 nan 8.270 nan 0.000 0.511 180 S N -1.064 114.657 115.700 0.035 0.000 2.481 180 S HA 0.022 4.491 4.470 -0.003 0.000 0.231 180 S C 1.642 176.277 174.600 0.058 0.000 0.996 180 S CA 0.676 58.894 58.200 0.031 0.000 0.942 180 S CB 0.023 63.175 63.200 -0.079 0.000 0.768 180 S HN 0.497 nan 8.310 nan 0.000 0.520 181 G N 0.691 109.517 108.800 0.044 0.000 2.179 181 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.260 181 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.260 181 G C -0.010 174.902 174.900 0.020 0.000 0.977 181 G CA 0.271 45.404 45.100 0.054 0.000 0.641 181 G HN 0.590 nan 8.290 nan 0.000 0.533 182 I N 2.059 122.605 120.570 -0.039 0.000 2.396 182 I HA 0.361 4.529 4.170 -0.003 0.000 0.292 182 I C -1.822 174.249 176.117 -0.076 0.000 0.999 182 I CA -2.487 58.769 61.300 -0.073 0.000 1.310 182 I CB 1.360 39.267 38.000 -0.155 0.000 1.404 182 I HN -0.170 nan 8.210 nan 0.000 0.496 183 P HA 0.024 nan 4.420 nan 0.000 0.262 183 P C -0.969 176.259 177.300 -0.120 0.000 1.182 183 P CA 0.129 63.196 63.100 -0.055 0.000 0.761 183 P CB 0.367 32.055 31.700 -0.020 0.000 0.795 184 V N 4.935 124.755 119.914 -0.157 0.000 2.555 184 V HA 0.374 4.492 4.120 -0.003 0.000 0.302 184 V C 0.020 175.959 176.094 -0.258 0.000 1.038 184 V CA -0.608 61.528 62.300 -0.273 0.000 0.887 184 V CB 2.383 33.935 31.823 -0.452 0.000 0.991 184 V HN 0.181 nan 8.190 nan 0.000 0.434 185 V N 5.529 125.236 119.914 -0.345 0.000 2.487 185 V HA 0.522 4.641 4.120 -0.003 0.000 0.298 185 V C -0.240 175.590 176.094 -0.440 0.000 1.028 185 V CA -0.443 61.572 62.300 -0.475 0.000 0.860 185 V CB 1.737 33.060 31.823 -0.832 0.000 0.991 185 V HN 0.902 nan 8.190 nan 0.000 0.427 186 M N 4.650 124.037 119.600 -0.354 0.000 2.125 186 M HA 0.718 5.196 4.480 -0.003 0.000 0.321 186 M C -0.190 175.950 176.300 -0.266 0.000 0.983 186 M CA -0.649 54.514 55.300 -0.229 0.000 0.934 186 M CB 1.354 33.930 32.600 -0.039 0.000 1.542 186 M HN 0.736 nan 8.290 nan 0.000 0.424 187 A N 4.653 127.319 122.820 -0.257 0.000 2.774 187 A HA 0.637 4.955 4.320 -0.003 0.000 0.326 187 A C 0.325 177.836 177.584 -0.122 0.000 1.478 187 A CA -0.364 51.547 52.037 -0.211 0.000 1.099 187 A CB -0.502 18.369 19.000 -0.215 0.000 1.148 187 A HN 0.969 nan 8.150 nan 0.000 0.519 188 G N 0.105 108.844 108.800 -0.102 0.000 2.537 188 G HA2 0.435 4.394 3.960 -0.003 0.000 0.297 188 G HA3 0.435 4.394 3.960 -0.003 0.000 0.297 188 G C 0.856 175.698 174.900 -0.097 0.000 1.310 188 G CA -0.795 44.254 45.100 -0.084 0.000 1.027 188 G HN 0.550 nan 8.290 nan 0.000 0.505 189 L N -0.032 121.104 121.223 -0.144 0.000 2.265 189 L HA -0.088 4.251 4.340 -0.003 0.000 0.215 189 L C 2.240 178.976 176.870 -0.222 0.000 1.117 189 L CA 0.951 55.603 54.840 -0.312 0.000 0.782 189 L CB -0.333 41.442 42.059 -0.473 0.000 0.914 189 L HN 0.531 nan 8.230 nan 0.000 0.441 190 D N -0.322 120.019 120.400 -0.099 0.000 2.123 190 D HA -0.197 4.442 4.640 -0.003 0.000 0.196 190 D C 2.144 178.440 176.300 -0.007 0.000 0.992 190 D CA 1.433 55.413 54.000 -0.033 0.000 0.833 190 D CB 0.027 40.801 40.800 -0.043 0.000 0.954 190 D HN 0.270 nan 8.370 nan 0.000 0.455 191 V N 1.269 121.171 119.914 -0.020 0.000 2.575 191 V HA -0.134 3.985 4.120 -0.003 0.000 0.242 191 V C 2.674 178.749 176.094 -0.032 0.000 1.045 191 V CA 2.063 64.369 62.300 0.009 0.000 1.065 191 V CB -0.067 31.797 31.823 0.068 0.000 0.717 191 V HN 0.301 nan 8.190 nan 0.000 0.467 192 T N -3.260 111.262 114.554 -0.054 0.000 2.951 192 T HA -0.215 4.134 4.350 -0.003 0.000 0.268 192 T C 1.634 176.280 174.700 -0.090 0.000 1.073 192 T CA 1.750 63.801 62.100 -0.082 0.000 1.134 192 T CB -0.784 68.119 68.868 0.058 0.000 0.884 192 T HN 0.713 nan 8.240 nan 0.000 0.479 193 H N 0.797 119.799 119.070 -0.114 0.000 2.521 193 H HA 0.157 4.711 4.556 -0.003 0.000 0.286 193 H C 2.096 177.310 175.328 -0.190 0.000 1.034 193 H CA 0.592 56.517 56.048 -0.204 0.000 1.278 193 H CB 0.204 30.003 29.762 0.062 0.000 1.386 193 H HN 0.409 nan 8.280 nan 0.000 0.567 194 K N 0.463 120.866 120.400 0.004 0.000 2.314 194 K HA 0.132 4.450 4.320 -0.003 0.000 0.198 194 K C 1.102 177.646 176.600 -0.093 0.000 1.045 194 K CA 0.328 56.602 56.287 -0.021 0.000 0.988 194 K CB 0.661 33.156 32.500 -0.008 0.000 0.783 194 K HN 0.041 nan 8.250 nan 0.000 0.484 195 A N 2.383 125.095 122.820 -0.180 0.000 3.135 195 A HA 0.073 4.391 4.320 -0.003 0.000 0.253 195 A C -0.459 177.070 177.584 -0.090 0.000 1.638 195 A CA -0.183 51.693 52.037 -0.268 0.000 1.295 195 A CB -0.400 18.219 19.000 -0.635 0.000 1.106 195 A HN 0.209 nan 8.150 nan 0.000 0.648 196 Q N 0.680 120.456 119.800 -0.039 0.000 2.261 196 Q HA 0.367 4.705 4.340 -0.003 0.000 0.252 196 Q C -0.502 175.558 176.000 0.100 0.000 0.915 196 Q CA -0.280 55.529 55.803 0.010 0.000 0.915 196 Q CB 1.544 30.320 28.738 0.063 0.000 1.204 196 Q HN 0.452 nan 8.270 nan 0.000 0.421 197 I N 3.538 124.195 120.570 0.145 0.000 2.304 197 I HA 0.189 4.358 4.170 -0.003 0.000 0.291 197 I C 0.420 176.659 176.117 0.203 0.000 1.018 197 I CA -0.167 61.217 61.300 0.140 0.000 1.260 197 I CB 0.214 38.333 38.000 0.198 0.000 1.390 197 I HN 0.574 nan 8.210 nan 0.000 0.475 198 H N 3.981 123.050 119.070 -0.003 0.000 2.546 198 H HA 0.178 4.733 4.556 -0.002 0.000 0.365 198 H C 1.392 176.699 175.328 -0.035 0.000 1.220 198 H CA -0.838 55.204 56.048 -0.010 0.000 1.386 198 H CB 2.067 31.819 29.762 -0.017 0.000 1.510 198 H HN 0.464 nan 8.280 nan 0.000 0.591 199 V N -0.300 119.675 119.914 0.103 0.000 2.392 199 V HA -0.244 3.875 4.120 -0.003 0.000 0.249 199 V C 1.412 177.505 176.094 -0.002 0.000 1.059 199 V CA 1.845 64.167 62.300 0.037 0.000 1.051 199 V CB -0.546 31.289 31.823 0.020 0.000 0.658 199 V HN 0.659 nan 8.190 nan 0.000 0.455 200 E N 0.874 121.080 120.200 0.010 0.000 2.150 200 E HA -0.131 4.217 4.350 -0.003 0.000 0.193 200 E C 1.944 178.459 176.600 -0.142 0.000 0.985 200 E CA 1.469 57.846 56.400 -0.037 0.000 0.814 200 E CB -0.382 29.318 29.700 -0.000 0.000 0.752 200 E HN 0.712 nan 8.360 nan 0.000 0.466 201 D N -0.312 119.964 120.400 -0.207 0.000 2.123 201 D HA -0.082 4.557 4.640 -0.003 0.000 0.200 201 D C 1.749 177.561 176.300 -0.813 0.000 0.976 201 D CA 1.276 54.966 54.000 -0.516 0.000 0.831 201 D CB -0.377 40.141 40.800 -0.471 0.000 0.974 201 D HN 0.141 nan 8.370 nan 0.000 0.469 202 T N 1.395 115.715 114.554 -0.391 0.000 2.746 202 T HA -0.125 4.223 4.350 -0.003 0.000 0.267 202 T C 1.819 176.458 174.700 -0.101 0.000 1.039 202 T CA 1.034 63.034 62.100 -0.168 0.000 1.142 202 T CB -0.144 68.740 68.868 0.028 0.000 0.866 202 T HN 0.265 nan 8.240 nan 0.000 0.444 203 E N 0.702 120.842 120.200 -0.100 0.000 2.085 203 E HA -0.178 4.170 4.350 -0.003 0.000 0.194 203 E C 2.440 179.006 176.600 -0.056 0.000 0.994 203 E CA 0.907 57.278 56.400 -0.049 0.000 0.801 203 E CB -0.139 29.537 29.700 -0.041 0.000 0.743 203 E HN 0.332 nan 8.360 nan 0.000 0.453 204 R N 0.176 120.586 120.500 -0.150 0.000 2.081 204 R HA -0.165 4.173 4.340 -0.003 0.000 0.235 204 R C 2.080 178.401 176.300 0.035 0.000 1.131 204 R CA 1.413 57.447 56.100 -0.110 0.000 0.960 204 R CB -0.159 30.017 30.300 -0.207 0.000 0.856 204 R HN 0.099 nan 8.270 nan 0.000 0.436 205 F N 0.726 120.682 119.950 0.010 0.000 2.134 205 F HA -0.075 4.450 4.527 -0.004 0.000 0.299 205 F C 2.570 178.381 175.800 0.019 0.000 1.097 205 F CA 1.180 59.187 58.000 0.012 0.000 1.264 205 F CB -0.977 38.029 39.000 0.009 0.000 1.001 205 F HN 0.047 nan 8.300 nan 0.000 0.479 206 R N 0.349 120.969 120.500 0.201 0.000 2.096 206 R HA -0.108 4.230 4.340 -0.003 0.000 0.235 206 R C 2.189 178.541 176.300 0.087 0.000 1.127 206 R CA 1.267 57.438 56.100 0.119 0.000 0.968 206 R CB -0.430 29.920 30.300 0.083 0.000 0.861 206 R HN 0.207 nan 8.270 nan 0.000 0.440 207 A N 0.338 123.203 122.820 0.074 0.000 2.168 207 A HA -0.042 4.276 4.320 -0.003 0.000 0.215 207 A C 1.934 179.557 177.584 0.065 0.000 1.152 207 A CA 0.717 52.787 52.037 0.055 0.000 0.716 207 A CB -0.385 18.636 19.000 0.036 0.000 0.794 207 A HN 0.336 nan 8.150 nan 0.000 0.465 208 I N -1.070 119.556 120.570 0.094 0.000 2.286 208 I HA -0.140 4.028 4.170 -0.003 0.000 0.248 208 I C 2.038 178.196 176.117 0.068 0.000 1.115 208 I CA 1.391 62.745 61.300 0.090 0.000 1.392 208 I CB -0.198 37.873 38.000 0.118 0.000 1.065 208 I HN 0.502 nan 8.210 nan 0.000 0.418 209 G N 1.052 109.892 108.800 0.066 0.000 2.176 209 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.232 209 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.232 209 G C 0.064 174.991 174.900 0.045 0.000 0.986 209 G CA 0.288 45.417 45.100 0.049 0.000 0.643 209 G HN 0.573 nan 8.290 nan 0.000 0.522 210 N N -0.088 118.644 118.700 0.054 0.000 2.477 210 N HA 0.708 5.446 4.740 -0.003 0.000 0.284 210 N C -1.388 174.142 175.510 0.033 0.000 1.182 210 N CA -1.697 51.383 53.050 0.051 0.000 0.949 210 N CB 1.326 39.860 38.487 0.079 0.000 1.204 210 N HN -0.049 nan 8.380 nan 0.000 0.526 211 P HA -0.118 nan 4.420 nan 0.000 0.218 211 P C 0.977 178.253 177.300 -0.041 0.000 1.148 211 P CA 0.737 63.834 63.100 -0.005 0.000 0.822 211 P CB 0.218 31.915 31.700 -0.005 0.000 0.784 212 V N 0.104 119.971 119.914 -0.078 0.000 2.407 212 V HA -0.174 3.944 4.120 -0.003 0.000 0.245 212 V C 2.526 178.543 176.094 -0.128 0.000 1.041 212 V CA 2.198 64.375 62.300 -0.205 0.000 1.040 212 V CB -1.581 29.904 31.823 -0.563 0.000 0.671 212 V HN 0.237 nan 8.190 nan 0.000 0.455 213 S N -0.334 115.343 115.700 -0.038 0.000 2.400 213 S HA -0.242 4.227 4.470 -0.003 0.000 0.232 213 S C 1.928 176.547 174.600 0.031 0.000 1.025 213 S CA 2.009 60.210 58.200 0.002 0.000 0.993 213 S CB -0.860 62.378 63.200 0.064 0.000 0.808 213 S HN 0.548 nan 8.310 nan 0.000 0.478 214 T N 2.899 117.468 114.554 0.025 0.000 2.708 214 T HA 0.073 4.421 4.350 -0.003 0.000 0.266 214 T C 1.742 176.457 174.700 0.024 0.000 1.037 214 T CA 1.341 63.462 62.100 0.036 0.000 1.146 214 T CB -0.352 68.531 68.868 0.024 0.000 0.865 214 T HN 0.282 nan 8.240 nan 0.000 0.435 215 I N 1.151 121.715 120.570 -0.011 0.000 2.226 215 I HA -0.118 4.051 4.170 -0.003 0.000 0.245 215 I C 2.549 178.665 176.117 -0.001 0.000 1.100 215 I CA 1.088 62.377 61.300 -0.018 0.000 1.374 215 I CB -1.298 36.670 38.000 -0.053 0.000 1.057 215 I HN 0.125 nan 8.210 nan 0.000 0.413 216 V N 1.444 121.346 119.914 -0.020 0.000 2.287 216 V HA -0.294 3.824 4.120 -0.003 0.000 0.248 216 V C 2.856 179.004 176.094 0.089 0.000 1.053 216 V CA 1.947 64.244 62.300 -0.006 0.000 1.027 216 V CB -1.122 30.636 31.823 -0.107 0.000 0.646 216 V HN 0.471 nan 8.190 nan 0.000 0.447 217 A N -0.496 122.399 122.820 0.125 0.000 1.908 217 A HA -0.280 4.038 4.320 -0.003 0.000 0.218 217 A C 2.167 179.834 177.584 0.139 0.000 1.181 217 A CA 2.087 54.231 52.037 0.177 0.000 0.627 217 A CB -0.523 18.576 19.000 0.165 0.000 0.818 217 A HN 0.649 nan 8.150 nan 0.000 0.445 218 E N -0.292 119.969 120.200 0.101 0.000 2.077 218 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 218 E C 1.965 178.638 176.600 0.121 0.000 0.989 218 E CA 1.127 57.586 56.400 0.097 0.000 0.800 218 E CB -0.303 29.427 29.700 0.049 0.000 0.746 218 E HN 0.641 nan 8.360 nan 0.000 0.452 219 L N 0.567 121.853 121.223 0.106 0.000 2.046 219 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 219 L C 2.435 179.399 176.870 0.157 0.000 1.077 219 L CA 0.949 55.868 54.840 0.131 0.000 0.747 219 L CB -0.324 41.815 42.059 0.135 0.000 0.896 219 L HN 0.164 nan 8.230 nan 0.000 0.432 220 L N -0.834 120.498 121.223 0.183 0.000 2.093 220 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 220 L C 2.219 179.192 176.870 0.172 0.000 1.085 220 L CA 0.857 55.816 54.840 0.199 0.000 0.755 220 L CB -0.582 41.622 42.059 0.241 0.000 0.904 220 L HN 0.223 nan 8.230 nan 0.000 0.435 221 D N -0.067 120.432 120.400 0.165 0.000 2.106 221 D HA -0.245 4.394 4.640 -0.003 0.000 0.191 221 D C 1.969 178.355 176.300 0.144 0.000 0.997 221 D CA 1.552 55.639 54.000 0.144 0.000 0.834 221 D CB -0.242 40.656 40.800 0.163 0.000 0.956 221 D HN 0.137 nan 8.370 nan 0.000 0.448 222 F N -0.257 119.710 119.950 0.029 0.000 2.146 222 F HA -0.091 4.434 4.527 -0.003 0.000 0.298 222 F C 2.120 177.921 175.800 0.001 0.000 1.096 222 F CA 0.687 58.695 58.000 0.014 0.000 1.275 222 F CB -0.335 38.678 39.000 0.022 0.000 1.008 222 F HN -0.111 nan 8.300 nan 0.000 0.480 223 F N -0.123 119.788 119.950 -0.064 0.000 2.102 223 F HA -0.199 4.326 4.527 -0.003 0.000 0.298 223 F C 2.128 177.856 175.800 -0.119 0.000 1.105 223 F CA 1.382 59.261 58.000 -0.201 0.000 1.239 223 F CB -0.767 37.877 39.000 -0.593 0.000 0.991 223 F HN -0.027 nan 8.300 nan 0.000 0.474 224 L N 0.817 121.999 121.223 -0.068 0.000 2.042 224 L HA -0.113 4.225 4.340 -0.003 0.000 0.210 224 L C 1.393 178.150 176.870 -0.188 0.000 1.076 224 L CA 1.644 56.416 54.840 -0.113 0.000 0.749 224 L CB -1.041 41.028 42.059 0.017 0.000 0.893 224 L HN 0.446 nan 8.230 nan 0.000 0.432 232 W N 2.853 123.904 121.300 -0.415 0.000 2.467 232 W HA 0.172 4.830 4.660 -0.002 0.000 0.275 232 W C 1.274 177.366 176.519 -0.713 0.000 1.239 232 W CA 1.580 58.476 57.345 -0.748 0.000 1.266 232 W CB -0.010 28.581 29.460 -1.448 0.000 1.112 232 W HN 0.507 nan 8.180 nan 0.000 0.576 233 G N -0.428 108.209 108.800 -0.273 0.000 2.198 233 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.257 233 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.257 233 G C -0.335 174.583 174.900 0.030 0.000 1.042 233 G CA -0.615 44.420 45.100 -0.110 0.000 0.791 233 G HN 0.022 nan 8.290 nan 0.000 0.502 234 F N -0.808 119.184 119.950 0.070 0.000 2.384 234 F HA 0.496 5.022 4.527 -0.002 0.000 0.338 234 F C 1.639 177.434 175.800 -0.009 0.000 1.103 234 F CA -0.928 57.091 58.000 0.031 0.000 1.157 234 F CB 1.394 40.404 39.000 0.018 0.000 1.167 234 F HN -0.090 nan 8.300 nan 0.000 0.529 235 V N 1.657 121.666 119.914 0.159 0.000 2.346 235 V HA 0.112 4.231 4.120 -0.003 0.000 0.244 235 V C 1.223 177.265 176.094 -0.087 0.000 1.037 235 V CA 1.538 63.790 62.300 -0.079 0.000 1.029 235 V CB -0.705 30.922 31.823 -0.327 0.000 0.663 235 V HN 0.831 nan 8.190 nan 0.000 0.454 236 G N -1.535 107.292 108.800 0.046 0.000 2.714 236 G HA2 0.655 4.614 3.960 -0.003 0.000 0.292 236 G HA3 0.655 4.614 3.960 -0.003 0.000 0.292 236 G C -0.873 174.084 174.900 0.095 0.000 1.308 236 G CA -0.164 45.019 45.100 0.138 0.000 0.964 236 G HN 0.425 nan 8.290 nan 0.000 0.484 237 A N 1.288 124.176 122.820 0.114 0.000 2.450 237 A HA 0.624 4.943 4.320 -0.003 0.000 0.255 237 A C -1.990 175.561 177.584 -0.055 0.000 1.096 237 A CA -1.060 51.038 52.037 0.101 0.000 0.778 237 A CB -0.028 19.157 19.000 0.308 0.000 1.031 237 A HN 0.419 nan 8.150 nan 0.000 0.494 238 P HA 0.107 nan 4.420 nan 0.000 0.267 238 P C -0.758 176.303 177.300 -0.399 0.000 1.205 238 P CA -0.040 62.794 63.100 -0.444 0.000 0.765 238 P CB 0.745 32.052 31.700 -0.654 0.000 0.828 239 L N 5.049 126.130 121.223 -0.236 0.000 2.321 239 L HA 0.224 4.563 4.340 -0.003 0.000 0.272 239 L C 1.420 178.216 176.870 -0.122 0.000 1.050 239 L CA -0.263 54.519 54.840 -0.097 0.000 0.893 239 L CB -0.349 41.829 42.059 0.198 0.000 1.272 239 L HN 0.340 nan 8.230 nan 0.000 0.435 240 H N 1.555 120.584 119.070 -0.069 0.000 2.256 240 H HA -0.051 4.503 4.556 -0.003 0.000 0.301 240 H C 0.583 175.879 175.328 -0.053 0.000 1.062 240 H CA 1.865 57.866 56.048 -0.078 0.000 1.283 240 H CB 0.163 29.866 29.762 -0.098 0.000 1.379 240 H HN 0.561 nan 8.280 nan 0.000 0.493 241 D N 0.829 121.276 120.400 0.079 0.000 2.144 241 D HA -0.084 4.554 4.640 -0.003 0.000 0.199 241 D C -0.683 175.650 176.300 0.056 0.000 0.984 241 D CA 0.794 54.808 54.000 0.024 0.000 0.834 241 D CB -1.527 39.255 40.800 -0.029 0.000 0.955 241 D HN 0.363 nan 8.370 nan 0.000 0.465 242 P HA -0.046 nan 4.420 nan 0.000 0.223 242 P C 1.065 178.560 177.300 0.325 0.000 1.144 242 P CA 0.617 63.834 63.100 0.196 0.000 0.783 242 P CB -0.052 31.791 31.700 0.238 0.000 0.771 243 C N -1.114 118.331 119.300 0.242 0.000 2.419 243 C HA -0.138 4.320 4.460 -0.003 0.000 0.281 243 C C 2.746 177.772 174.990 0.060 0.000 1.336 243 C CA 1.963 61.093 59.018 0.187 0.000 1.770 243 C CB -1.916 25.827 27.740 0.005 0.000 1.929 243 C HN 0.391 nan 8.230 nan 0.000 0.509 244 T N -0.042 114.524 114.554 0.020 0.000 2.737 244 T HA -0.081 4.268 4.350 -0.003 0.000 0.265 244 T C 1.607 176.364 174.700 0.095 0.000 1.038 244 T CA 1.345 63.434 62.100 -0.018 0.000 1.144 244 T CB -0.318 68.523 68.868 -0.046 0.000 0.866 244 T HN 0.295 nan 8.240 nan 0.000 0.434 245 I N 2.649 123.283 120.570 0.106 0.000 2.252 245 I HA 0.012 4.180 4.170 -0.003 0.000 0.245 245 I C 3.177 179.388 176.117 0.157 0.000 1.102 245 I CA 1.137 62.501 61.300 0.106 0.000 1.385 245 I CB -1.855 36.184 38.000 0.064 0.000 1.064 245 I HN 0.370 nan 8.210 nan 0.000 0.414 246 A N -0.055 122.921 122.820 0.262 0.000 1.940 246 A HA -0.268 4.051 4.320 -0.003 0.000 0.219 246 A C 2.249 180.084 177.584 0.419 0.000 1.176 246 A CA 1.587 53.858 52.037 0.390 0.000 0.631 246 A CB -1.240 18.185 19.000 0.708 0.000 0.814 246 A HN 0.607 nan 8.150 nan 0.000 0.446 247 W N 0.466 121.779 121.300 0.022 0.000 2.388 247 W HA -0.094 4.565 4.660 -0.001 0.000 0.294 247 W C 1.684 178.172 176.519 -0.051 0.000 1.212 247 W CA 1.671 58.886 57.345 -0.216 0.000 1.271 247 W CB -0.193 28.866 29.460 -0.668 0.000 1.126 247 W HN 0.249 nan 8.180 nan 0.000 0.535 248 L N 0.063 121.341 121.223 0.092 0.000 2.093 248 L HA -0.228 4.110 4.340 -0.003 0.000 0.208 248 L C 2.403 179.188 176.870 -0.141 0.000 1.085 248 L CA 1.148 55.939 54.840 -0.081 0.000 0.755 248 L CB -0.802 41.292 42.059 0.058 0.000 0.904 248 L HN 0.072 nan 8.230 nan 0.000 0.435 249 L N -0.947 120.252 121.223 -0.041 0.000 2.095 249 L HA -0.045 4.293 4.340 -0.003 0.000 0.204 249 L C 0.622 177.462 176.870 -0.049 0.000 1.080 249 L CA 0.972 55.790 54.840 -0.037 0.000 0.759 249 L CB -0.001 42.062 42.059 0.007 0.000 0.914 249 L HN 0.122 nan 8.230 nan 0.000 0.439 250 K N -0.265 120.129 120.400 -0.009 0.000 2.950 250 K HA 0.233 4.552 4.320 -0.003 0.000 0.199 250 K C -2.166 174.461 176.600 0.044 0.000 1.144 250 K CA -1.228 55.064 56.287 0.007 0.000 0.983 250 K CB 1.182 33.715 32.500 0.054 0.000 1.187 250 K HN -0.149 nan 8.250 nan 0.000 0.595 251 P HA -0.214 nan 4.420 nan 0.000 0.222 251 P C 1.040 178.391 177.300 0.084 0.000 1.147 251 P CA 1.172 64.128 63.100 -0.241 0.000 0.790 251 P CB 0.331 31.656 31.700 -0.625 0.000 0.780 252 E N 0.812 121.031 120.200 0.031 0.000 2.333 252 E HA -0.140 4.209 4.350 -0.003 0.000 0.198 252 E C 1.812 178.440 176.600 0.046 0.000 1.007 252 E CA 0.773 57.200 56.400 0.044 0.000 0.845 252 E CB -1.155 28.550 29.700 0.008 0.000 0.766 252 E HN 0.323 nan 8.360 nan 0.000 0.507 253 L N -0.336 120.910 121.223 0.039 0.000 2.465 253 L HA 0.093 4.431 4.340 -0.003 0.000 0.224 253 L C 0.539 177.202 176.870 -0.345 0.000 1.145 253 L CA 0.450 55.186 54.840 -0.173 0.000 0.834 253 L CB -0.192 41.680 42.059 -0.312 0.000 0.944 253 L HN -0.045 nan 8.230 nan 0.000 0.451 254 F N -1.455 118.556 119.950 0.102 0.000 2.538 254 F HA 0.358 4.883 4.527 -0.003 0.000 0.325 254 F C 0.460 176.335 175.800 0.125 0.000 1.066 254 F CA -0.807 57.275 58.000 0.136 0.000 0.946 254 F CB 1.611 40.775 39.000 0.275 0.000 1.199 254 F HN -0.424 nan 8.300 nan 0.000 0.473 255 T N 1.335 116.066 114.554 0.294 0.000 2.771 255 T HA 0.542 4.890 4.350 -0.003 0.000 0.281 255 T C -0.644 174.189 174.700 0.222 0.000 0.982 255 T CA -0.718 61.509 62.100 0.212 0.000 0.978 255 T CB 0.977 69.930 68.868 0.143 0.000 0.930 255 T HN 0.640 nan 8.240 nan 0.000 0.447 256 S N 1.637 117.459 115.700 0.203 0.000 2.541 256 S HA 0.825 5.293 4.470 -0.003 0.000 0.280 256 S C -0.535 174.138 174.600 0.121 0.000 1.112 256 S CA -0.873 57.419 58.200 0.153 0.000 0.925 256 S CB 1.451 64.759 63.200 0.180 0.000 1.067 256 S HN 0.764 nan 8.310 nan 0.000 0.479 257 V N -0.580 119.385 119.914 0.084 0.000 2.823 257 V HA 0.698 4.816 4.120 -0.003 0.000 0.312 257 V C -0.632 175.484 176.094 0.037 0.000 1.072 257 V CA -0.877 61.460 62.300 0.062 0.000 0.937 257 V CB 1.577 33.425 31.823 0.042 0.000 1.013 257 V HN 0.993 nan 8.190 nan 0.000 0.430 258 E N 3.400 123.626 120.200 0.044 0.000 2.146 258 E HA 0.609 4.957 4.350 -0.003 0.000 0.282 258 E C -0.803 175.822 176.600 0.043 0.000 0.989 258 E CA -0.682 55.747 56.400 0.049 0.000 0.799 258 E CB 1.153 30.898 29.700 0.075 0.000 1.088 258 E HN 0.537 nan 8.360 nan 0.000 0.397 259 R N 1.986 122.502 120.500 0.027 0.000 2.817 259 R HA 0.281 4.620 4.340 -0.003 0.000 0.268 259 R C -1.214 175.145 176.300 0.098 0.000 1.027 259 R CA -0.975 55.135 56.100 0.016 0.000 0.928 259 R CB 0.701 30.951 30.300 -0.083 0.000 1.228 259 R HN 0.520 nan 8.270 nan 0.000 0.469 260 W N 1.645 122.928 121.300 -0.028 0.000 2.238 260 W HA 0.423 5.081 4.660 -0.003 0.000 0.321 260 W C -0.805 175.678 176.519 -0.060 0.000 1.293 260 W CA 0.015 57.353 57.345 -0.012 0.000 1.204 260 W CB 0.728 30.188 29.460 0.001 0.000 1.167 260 W HN 0.135 nan 8.180 nan 0.000 0.553 261 V N 6.684 125.949 119.914 -1.082 0.000 2.531 261 V HA 0.751 4.870 4.120 -0.003 0.000 0.301 261 V C 0.325 175.303 176.094 -1.860 0.000 1.034 261 V CA -0.804 60.739 62.300 -1.263 0.000 0.865 261 V CB 1.191 32.452 31.823 -0.936 0.000 0.995 261 V HN 0.762 nan 8.190 nan 0.000 0.424 262 G N 2.679 110.438 108.800 -1.734 0.000 2.495 262 G HA2 0.636 4.594 3.960 -0.003 0.000 0.318 262 G HA3 0.636 4.594 3.960 -0.003 0.000 0.318 262 G C -1.217 173.337 174.900 -0.576 0.000 1.257 262 G CA -0.601 43.891 45.100 -1.014 0.000 0.962 262 G HN 0.529 nan 8.290 nan 0.000 0.483 263 V N 1.540 121.236 119.914 -0.364 0.000 2.383 263 V HA 0.262 4.381 4.120 -0.003 0.000 0.275 263 V C 0.207 176.248 176.094 -0.088 0.000 1.036 263 V CA -0.731 61.434 62.300 -0.226 0.000 0.889 263 V CB 1.305 33.042 31.823 -0.143 0.000 0.985 263 V HN 0.830 nan 8.190 nan 0.000 0.459 264 E N 3.471 123.639 120.200 -0.053 0.000 2.324 264 E HA 0.195 4.543 4.350 -0.003 0.000 0.271 264 E C 0.923 177.522 176.600 -0.002 0.000 1.028 264 E CA 0.438 56.837 56.400 -0.001 0.000 0.890 264 E CB 1.119 30.835 29.700 0.027 0.000 1.004 264 E HN 0.836 nan 8.360 nan 0.000 0.431 265 T N 0.527 115.082 114.554 0.000 0.000 3.004 265 T HA 0.133 4.481 4.350 -0.003 0.000 0.266 265 T C 0.872 175.566 174.700 -0.010 0.000 0.986 265 T CA -0.042 62.049 62.100 -0.014 0.000 0.902 265 T CB 0.154 69.011 68.868 -0.018 0.000 1.118 265 T HN 0.468 nan 8.240 nan 0.000 0.522 266 Q N 0.733 120.536 119.800 0.004 0.000 2.322 266 Q HA 0.339 4.677 4.340 -0.003 0.000 0.250 266 Q C 1.270 177.269 176.000 -0.002 0.000 0.853 266 Q CA -0.228 55.574 55.803 -0.000 0.000 0.951 266 Q CB 0.746 29.486 28.738 0.003 0.000 1.114 266 Q HN 0.571 nan 8.270 nan 0.000 0.523 267 G N 1.346 110.153 108.800 0.013 0.000 2.559 267 G HA2 -0.095 3.864 3.960 -0.003 0.000 0.235 267 G HA3 -0.095 3.864 3.960 -0.003 0.000 0.235 267 G C 0.362 175.249 174.900 -0.021 0.000 1.266 267 G CA -0.114 44.990 45.100 0.007 0.000 0.847 267 G HN 0.079 nan 8.290 nan 0.000 0.583 268 K N 0.363 120.695 120.400 -0.112 0.000 2.057 268 K HA -0.064 4.255 4.320 -0.003 0.000 0.206 268 K C 0.848 177.353 176.600 -0.157 0.000 1.050 268 K CA 1.207 57.346 56.287 -0.247 0.000 0.935 268 K CB -0.095 32.074 32.500 -0.551 0.000 0.715 268 K HN 0.585 nan 8.250 nan 0.000 0.439 269 Y N -0.504 119.830 120.300 0.057 0.000 2.500 269 Y HA 0.137 4.685 4.550 -0.003 0.000 0.246 269 Y C 0.930 176.877 175.900 0.078 0.000 1.146 269 Y CA 0.168 58.305 58.100 0.062 0.000 1.230 269 Y CB 0.983 39.469 38.460 0.043 0.000 1.214 269 Y HN 0.145 nan 8.280 nan 0.000 0.526 270 T N -3.792 110.888 114.554 0.209 0.000 3.209 270 T HA 0.141 4.489 4.350 -0.003 0.000 0.295 270 T C 0.217 175.007 174.700 0.151 0.000 0.977 270 T CA -0.368 61.832 62.100 0.166 0.000 0.922 270 T CB 0.060 69.005 68.868 0.128 0.000 1.152 270 T HN -0.114 nan 8.240 nan 0.000 0.527 271 Q N 1.476 121.378 119.800 0.169 0.000 2.283 271 Q HA 0.349 4.687 4.340 -0.003 0.000 0.301 271 Q C 1.447 177.569 176.000 0.203 0.000 1.063 271 Q CA 1.507 57.390 55.803 0.133 0.000 0.952 271 Q CB 0.318 29.112 28.738 0.092 0.000 1.166 271 Q HN 0.754 nan 8.270 nan 0.000 0.381 272 G N 2.037 110.894 108.800 0.096 0.000 2.176 272 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.253 272 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.253 272 G C 0.198 175.154 174.900 0.093 0.000 0.979 272 G CA 0.376 45.542 45.100 0.109 0.000 0.641 272 G HN 0.584 nan 8.290 nan 0.000 0.530 273 M N 2.783 122.428 119.600 0.075 0.000 2.228 273 M HA 0.470 4.948 4.480 -0.003 0.000 0.351 273 M C 0.965 177.228 176.300 -0.063 0.000 1.233 273 M CA 0.731 56.049 55.300 0.030 0.000 1.129 273 M CB 0.504 33.130 32.600 0.043 0.000 1.604 273 M HN 0.432 nan 8.290 nan 0.000 0.457 274 T N 2.813 117.302 114.554 -0.109 0.000 2.728 274 T HA 0.470 4.818 4.350 -0.003 0.000 0.296 274 T C -0.320 174.249 174.700 -0.217 0.000 0.940 274 T CA -0.978 60.969 62.100 -0.256 0.000 1.013 274 T CB 0.346 69.035 68.868 -0.298 0.000 0.912 274 T HN 0.454 nan 8.240 nan 0.000 0.484 275 V N 4.847 124.607 119.914 -0.257 0.000 2.368 275 V HA 0.311 4.429 4.120 -0.003 0.000 0.266 275 V C 0.114 176.088 176.094 -0.200 0.000 1.045 275 V CA -0.670 61.552 62.300 -0.131 0.000 0.899 275 V CB 0.978 32.798 31.823 -0.004 0.000 1.006 275 V HN 0.846 nan 8.190 nan 0.000 0.470 276 V N 3.952 123.810 119.914 -0.093 0.000 2.370 276 V HA 0.286 4.404 4.120 -0.003 0.000 0.283 276 V C 0.240 176.374 176.094 0.067 0.000 1.023 276 V CA -0.550 61.706 62.300 -0.074 0.000 0.857 276 V CB 1.742 33.517 31.823 -0.080 0.000 0.985 276 V HN 0.865 nan 8.190 nan 0.000 0.443 277 D N 2.926 123.418 120.400 0.154 0.000 2.688 277 D HA 0.033 4.671 4.640 -0.003 0.000 0.228 277 D C 0.886 177.144 176.300 -0.069 0.000 1.116 277 D CA -0.131 53.962 54.000 0.156 0.000 1.023 277 D CB -0.119 40.856 40.800 0.292 0.000 1.100 277 D HN 0.570 nan 8.370 nan 0.000 0.487 278 Y N 1.235 121.390 120.300 -0.242 0.000 2.207 278 Y HA -0.225 4.323 4.550 -0.003 0.000 0.287 278 Y C 0.547 176.030 175.900 -0.695 0.000 1.156 278 Y CA 1.655 59.449 58.100 -0.509 0.000 1.182 278 Y CB -0.030 38.061 38.460 -0.615 0.000 0.979 278 Y HN 0.289 nan 8.280 nan 0.000 0.521 279 Y N -1.578 118.646 120.300 -0.126 0.000 2.571 279 Y HA 0.154 4.702 4.550 -0.003 0.000 0.275 279 Y C -0.550 175.363 175.900 0.023 0.000 1.179 279 Y CA -0.913 57.144 58.100 -0.071 0.000 1.242 279 Y CB -1.021 37.499 38.460 0.099 0.000 1.126 279 Y HN 0.087 nan 8.280 nan 0.000 0.524 280 Y N -1.198 119.164 120.300 0.103 0.000 3.078 280 Y HA -0.280 4.268 4.550 -0.003 0.000 0.202 280 Y C 0.828 176.770 175.900 0.070 0.000 1.322 280 Y CA -0.056 58.083 58.100 0.065 0.000 1.118 280 Y CB -2.126 36.352 38.460 0.030 0.000 1.343 280 Y HN 0.244 nan 8.280 nan 0.000 0.499 281 L N -0.942 120.387 121.223 0.177 0.000 2.446 281 L HA 0.047 4.385 4.340 -0.003 0.000 0.219 281 L C 1.510 178.411 176.870 0.052 0.000 1.116 281 L CA 1.002 55.913 54.840 0.118 0.000 0.844 281 L CB -0.012 42.118 42.059 0.119 0.000 0.970 281 L HN 0.569 nan 8.230 nan 0.000 0.457 282 T N -3.769 110.797 114.554 0.019 0.000 2.936 282 T HA 0.416 4.765 4.350 -0.003 0.000 0.282 282 T C 1.031 175.687 174.700 -0.072 0.000 1.003 282 T CA -0.113 61.936 62.100 -0.086 0.000 1.005 282 T CB 1.882 70.594 68.868 -0.259 0.000 1.097 282 T HN 0.060 nan 8.240 nan 0.000 0.532 283 G N 0.629 109.357 108.800 -0.121 0.000 3.026 283 G HA2 0.107 4.066 3.960 -0.003 0.000 0.208 283 G HA3 0.107 4.066 3.960 -0.003 0.000 0.208 283 G C 0.242 175.071 174.900 -0.119 0.000 1.169 283 G CA -0.496 44.551 45.100 -0.089 0.000 0.788 283 G HN 0.679 nan 8.290 nan 0.000 0.533 284 N N 1.496 120.058 118.700 -0.230 0.000 2.497 284 N HA 0.180 4.918 4.740 -0.003 0.000 0.271 284 N C 0.024 175.509 175.510 -0.042 0.000 1.142 284 N CA 0.167 53.032 53.050 -0.308 0.000 0.965 284 N CB 1.218 39.102 38.487 -1.005 0.000 1.077 284 N HN 0.193 nan 8.380 nan 0.000 0.462 285 K N 2.414 122.837 120.400 0.037 0.000 2.350 285 K HA 0.191 4.510 4.320 -0.003 0.000 0.279 285 K C -2.151 174.593 176.600 0.241 0.000 1.027 285 K CA -1.122 55.240 56.287 0.125 0.000 0.969 285 K CB 0.127 32.683 32.500 0.094 0.000 0.954 285 K HN 0.287 nan 8.250 nan 0.000 0.474 286 P HA -0.060 nan 4.420 nan 0.000 0.266 286 P C -0.334 177.083 177.300 0.195 0.000 1.195 286 P CA 0.185 63.425 63.100 0.232 0.000 0.768 286 P CB 0.442 32.244 31.700 0.171 0.000 0.838 287 N N 0.899 119.702 118.700 0.172 0.000 2.143 287 N HA 0.332 5.070 4.740 -0.003 0.000 0.222 287 N C -0.536 175.024 175.510 0.083 0.000 1.264 287 N CA -0.289 52.837 53.050 0.128 0.000 0.897 287 N CB 0.629 39.209 38.487 0.155 0.000 1.092 287 N HN 0.318 nan 8.380 nan 0.000 0.516 288 A N -0.476 122.385 122.820 0.069 0.000 2.572 288 A HA 0.698 5.017 4.320 -0.003 0.000 0.295 288 A C -1.181 176.406 177.584 0.004 0.000 1.072 288 A CA -0.521 51.541 52.037 0.042 0.000 0.691 288 A CB 1.062 20.162 19.000 0.167 0.000 1.291 288 A HN 0.014 nan 8.150 nan 0.000 0.404 289 T N 1.627 116.147 114.554 -0.057 0.000 2.733 289 T HA 0.502 4.851 4.350 -0.003 0.000 0.294 289 T C -0.468 174.151 174.700 -0.135 0.000 0.956 289 T CA -0.108 61.945 62.100 -0.079 0.000 0.987 289 T CB 0.591 69.394 68.868 -0.109 0.000 0.920 289 T HN 0.524 nan 8.240 nan 0.000 0.470 290 V N 5.764 125.634 119.914 -0.074 0.000 2.347 290 V HA 0.354 4.473 4.120 -0.003 0.000 0.280 290 V C 0.306 176.360 176.094 -0.067 0.000 1.021 290 V CA -0.819 61.434 62.300 -0.077 0.000 0.847 290 V CB 1.203 33.009 31.823 -0.029 0.000 0.990 290 V HN 0.892 nan 8.190 nan 0.000 0.444 291 M N 4.830 124.353 119.600 -0.128 0.000 2.188 291 M HA 0.191 4.670 4.480 -0.003 0.000 0.354 291 M C 0.767 177.074 176.300 0.012 0.000 1.342 291 M CA 0.052 55.317 55.300 -0.057 0.000 1.117 291 M CB 1.115 33.623 32.600 -0.154 0.000 1.670 291 M HN 0.672 nan 8.290 nan 0.000 0.466 292 V N -1.896 118.062 119.914 0.073 0.000 3.548 292 V HA 0.421 4.539 4.120 -0.003 0.000 0.279 292 V C -0.156 175.978 176.094 0.067 0.000 1.446 292 V CA 0.147 62.477 62.300 0.051 0.000 1.023 292 V CB 0.571 32.423 31.823 0.049 0.000 0.820 292 V HN 0.784 nan 8.190 nan 0.000 0.438 293 D N -0.947 119.522 120.400 0.115 0.000 2.602 293 D HA 0.681 5.319 4.640 -0.003 0.000 0.236 293 D C -1.647 174.706 176.300 0.087 0.000 1.209 293 D CA -0.118 53.932 54.000 0.083 0.000 0.831 293 D CB 2.948 43.788 40.800 0.067 0.000 1.478 293 D HN 0.086 nan 8.370 nan 0.000 0.438 294 V N 1.407 121.295 119.914 -0.044 0.000 2.932 294 V HA 0.375 4.493 4.120 -0.003 0.000 0.307 294 V C -1.586 174.389 176.094 -0.200 0.000 1.147 294 V CA -0.784 61.357 62.300 -0.266 0.000 0.951 294 V CB 2.183 33.740 31.823 -0.443 0.000 1.031 294 V HN 0.602 nan 8.190 nan 0.000 0.426 295 D N 5.024 125.285 120.400 -0.231 0.000 2.383 295 D HA 0.165 4.803 4.640 -0.003 0.000 0.245 295 D C 1.122 177.367 176.300 -0.093 0.000 1.263 295 D CA 0.218 54.145 54.000 -0.122 0.000 0.936 295 D CB 0.722 41.463 40.800 -0.098 0.000 1.053 295 D HN 0.609 nan 8.370 nan 0.000 0.507 296 R N 2.812 123.278 120.500 -0.057 0.000 2.083 296 R HA -0.229 4.110 4.340 -0.003 0.000 0.237 296 R C 1.570 177.901 176.300 0.052 0.000 1.137 296 R CA 1.468 57.568 56.100 0.000 0.000 0.951 296 R CB 0.081 30.365 30.300 -0.026 0.000 0.851 296 R HN 0.380 nan 8.270 nan 0.000 0.434 297 Q N -0.176 119.622 119.800 -0.004 0.000 2.084 297 Q HA -0.072 4.266 4.340 -0.003 0.000 0.202 297 Q C 1.848 177.856 176.000 0.013 0.000 0.978 297 Q CA 2.120 57.916 55.803 -0.011 0.000 0.844 297 Q CB -0.735 27.988 28.738 -0.024 0.000 0.898 297 Q HN 0.494 nan 8.270 nan 0.000 0.426 298 G N -0.436 108.371 108.800 0.012 0.000 2.442 298 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.219 298 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.219 298 G C 1.289 176.221 174.900 0.053 0.000 1.141 298 G CA 0.803 45.910 45.100 0.012 0.000 0.763 298 G HN 0.474 nan 8.290 nan 0.000 0.554 299 F N 1.304 121.200 119.950 -0.090 0.000 2.113 299 F HA -0.044 4.482 4.527 -0.002 0.000 0.297 299 F C 2.629 178.445 175.800 0.027 0.000 1.103 299 F CA 1.326 59.294 58.000 -0.053 0.000 1.248 299 F CB -0.351 38.594 39.000 -0.090 0.000 0.999 299 F HN 0.002 nan 8.300 nan 0.000 0.475 300 V N 0.730 120.630 119.914 -0.023 0.000 2.343 300 V HA -0.296 3.822 4.120 -0.003 0.000 0.247 300 V C 2.124 178.233 176.094 0.024 0.000 1.051 300 V CA 2.206 64.492 62.300 -0.023 0.000 1.036 300 V CB -0.793 31.034 31.823 0.008 0.000 0.654 300 V HN 0.269 nan 8.190 nan 0.000 0.451 301 D N -0.063 120.342 120.400 0.008 0.000 2.123 301 D HA -0.176 4.463 4.640 -0.003 0.000 0.196 301 D C 1.950 178.247 176.300 -0.005 0.000 0.992 301 D CA 1.274 55.283 54.000 0.016 0.000 0.833 301 D CB -0.379 40.425 40.800 0.007 0.000 0.954 301 D HN 0.352 nan 8.370 nan 0.000 0.455 302 L N 0.398 121.594 121.223 -0.045 0.000 2.017 302 L HA -0.124 4.215 4.340 -0.003 0.000 0.208 302 L C 2.080 178.883 176.870 -0.112 0.000 1.073 302 L CA 1.350 56.153 54.840 -0.062 0.000 0.745 302 L CB -0.720 41.314 42.059 -0.042 0.000 0.894 302 L HN 0.016 nan 8.230 nan 0.000 0.432 303 L N -0.071 121.025 121.223 -0.211 0.000 2.017 303 L HA -0.094 4.245 4.340 -0.003 0.000 0.208 303 L C 2.541 179.284 176.870 -0.211 0.000 1.073 303 L CA 2.147 56.809 54.840 -0.297 0.000 0.745 303 L CB -1.331 40.423 42.059 -0.507 0.000 0.894 303 L HN 0.329 nan 8.230 nan 0.000 0.432 304 A N -0.888 121.932 122.820 -0.000 0.000 1.902 304 A HA -0.214 4.104 4.320 -0.003 0.000 0.217 304 A C 1.978 179.591 177.584 0.048 0.000 1.181 304 A CA 1.851 53.961 52.037 0.122 0.000 0.623 304 A CB -0.800 18.363 19.000 0.273 0.000 0.818 304 A HN 0.519 nan 8.150 nan 0.000 0.443 305 D N -0.501 119.912 120.400 0.022 0.000 2.097 305 D HA -0.114 4.525 4.640 -0.003 0.000 0.195 305 D C 2.108 178.413 176.300 0.009 0.000 0.989 305 D CA 0.938 54.948 54.000 0.016 0.000 0.827 305 D CB -0.291 40.512 40.800 0.004 0.000 0.966 305 D HN 0.170 nan 8.370 nan 0.000 0.456 306 R N 0.328 120.815 120.500 -0.021 0.000 2.115 306 R HA 0.051 4.390 4.340 -0.003 0.000 0.230 306 R C 2.444 178.764 176.300 0.034 0.000 1.111 306 R CA 0.138 56.222 56.100 -0.028 0.000 0.976 306 R CB -0.888 29.364 30.300 -0.079 0.000 0.870 306 R HN 0.316 nan 8.270 nan 0.000 0.445 307 L N 0.941 122.189 121.223 0.043 0.000 2.265 307 L HA -0.129 4.209 4.340 -0.003 0.000 0.215 307 L C 2.017 179.005 176.870 0.195 0.000 1.117 307 L CA 1.134 56.067 54.840 0.154 0.000 0.782 307 L CB -0.268 41.803 42.059 0.019 0.000 0.914 307 L HN 0.123 nan 8.230 nan 0.000 0.441 308 K N -0.504 119.961 120.400 0.110 0.000 2.362 308 K HA -0.191 4.127 4.320 -0.003 0.000 0.200 308 K C 1.939 178.569 176.600 0.051 0.000 1.046 308 K CA 1.036 57.371 56.287 0.079 0.000 0.952 308 K CB -0.245 32.283 32.500 0.047 0.000 0.753 308 K HN 0.182 nan 8.250 nan 0.000 0.466 309 F N 0.899 120.756 119.950 -0.155 0.000 2.192 309 F HA -0.242 4.284 4.527 -0.003 0.000 0.301 309 F C 1.112 176.689 175.800 -0.371 0.000 1.079 309 F CA 1.457 59.258 58.000 -0.332 0.000 1.303 309 F CB -0.039 38.631 39.000 -0.550 0.000 1.024 309 F HN -0.013 nan 8.300 nan 0.000 0.494 310 Y N 0.231 120.575 120.300 0.073 0.000 2.470 310 Y HA 0.464 5.013 4.550 -0.002 0.000 0.284 310 Y C 1.339 177.209 175.900 -0.049 0.000 1.188 310 Y CA -0.350 57.749 58.100 -0.001 0.000 1.269 310 Y CB -1.250 37.258 38.460 0.079 0.000 1.094 310 Y HN 0.092 nan 8.280 nan 0.000 0.518 311 A N 0.000 122.835 122.820 0.025 0.000 2.254 311 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 311 A CA 0.000 52.041 52.037 0.007 0.000 0.836 311 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 311 A HN 0.000 nan 8.150 nan 0.000 0.486