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 1dj9_1_A DATA FIRST_RESID 2 DATA SEQUENCE SWQEKINAAL DARGAADALR RRYPVAQGAG RWLVADDRQY LNFSSNDYLG DATA SEQUENCE LSHHPQIIRA WQQGAEQFGI GSGGSGHVSG YSVVHQALEE ELAEWLGYSR DATA SEQUENCE ALLFISGFAA NQAVIAAMMA KEDRIAADRL SHASLLEAAS LSPSQLRRFA DATA SEQUENCE HNDVTHLARL LASPCPGQQM VVTEGVFSMD GDSAPLAEIQ QVTQQHNGWL DATA SEQUENCE MVDDAHGTGV IGEQGRGSCW LQKVKPELLV VTFGKGFGVS GAAVLCSSTV DATA SEQUENCE ADYLLQFARH LIYSTSMPPA QAQALRASLA VIRSDEGDAR REKLAALITR DATA SEQUENCE FRAGVQDLPF TLADSCSAIQ PLIVGDNSRA LQLAEKLRQQ GCWVTGIRPP DATA SEQUENCE TVPAGIARLR LTLTAAHEMQ DIDRLLEVLH GNG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.569 174.600 -0.052 0.000 1.055 2 S CA 0.000 58.144 58.200 -0.094 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 3 W N 0.784 122.084 121.300 -0.000 0.000 2.315 3 W HA -0.127 4.533 4.660 0.000 0.000 0.323 3 W C 2.806 179.325 176.519 0.000 0.000 1.233 3 W CA 1.958 59.303 57.345 -0.000 0.000 1.267 3 W CB -0.339 29.120 29.460 -0.000 0.000 1.160 3 W HN 0.888 nan 8.180 nan 0.000 0.474 4 Q N 0.703 120.651 119.800 0.247 0.000 2.170 4 Q HA -0.188 4.151 4.340 -0.002 0.000 0.203 4 Q C 1.820 177.880 176.000 0.099 0.000 0.976 4 Q CA 1.889 57.780 55.803 0.147 0.000 0.858 4 Q CB -0.315 28.482 28.738 0.098 0.000 0.907 4 Q HN 0.350 nan 8.270 nan 0.000 0.433 5 E N -0.065 120.178 120.200 0.073 0.000 2.072 5 E HA -0.208 4.141 4.350 -0.002 0.000 0.191 5 E C 1.825 178.446 176.600 0.035 0.000 0.985 5 E CA 1.111 57.534 56.400 0.038 0.000 0.801 5 E CB -0.166 29.542 29.700 0.012 0.000 0.750 5 E HN 0.329 nan 8.360 nan 0.000 0.452 6 K N 0.896 121.319 120.400 0.039 0.000 2.026 6 K HA -0.176 4.142 4.320 -0.002 0.000 0.208 6 K C 2.145 178.795 176.600 0.083 0.000 1.048 6 K CA 1.072 57.380 56.287 0.036 0.000 0.929 6 K CB 0.018 32.520 32.500 0.003 0.000 0.713 6 K HN -0.036 nan 8.250 nan 0.000 0.439 7 I N 2.464 123.111 120.570 0.130 0.000 2.076 7 I HA -0.290 3.879 4.170 -0.002 0.000 0.237 7 I C 2.007 178.163 176.117 0.066 0.000 1.059 7 I CA 1.419 62.784 61.300 0.109 0.000 1.317 7 I CB -1.665 36.402 38.000 0.113 0.000 1.037 7 I HN 0.294 nan 8.210 nan 0.000 0.398 8 N N 1.067 119.801 118.700 0.057 0.000 2.094 8 N HA -0.153 4.586 4.740 -0.002 0.000 0.191 8 N C 1.851 177.380 175.510 0.031 0.000 1.023 8 N CA 1.750 54.824 53.050 0.040 0.000 0.857 8 N CB -0.342 38.167 38.487 0.036 0.000 1.013 8 N HN 0.423 nan 8.380 nan 0.000 0.426 9 A N 0.862 123.700 122.820 0.029 0.000 1.873 9 A HA 0.041 4.360 4.320 -0.002 0.000 0.215 9 A C 2.388 179.985 177.584 0.021 0.000 1.186 9 A CA 1.987 54.036 52.037 0.020 0.000 0.616 9 A CB -0.977 18.031 19.000 0.013 0.000 0.823 9 A HN 0.313 nan 8.150 nan 0.000 0.442 10 A N -0.305 122.532 122.820 0.027 0.000 1.883 10 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 10 A C 2.201 179.800 177.584 0.025 0.000 1.186 10 A CA 1.646 53.700 52.037 0.027 0.000 0.624 10 A CB -0.676 18.347 19.000 0.038 0.000 0.822 10 A HN 0.480 nan 8.150 nan 0.000 0.444 11 L N -0.683 120.557 121.223 0.028 0.000 2.083 11 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 11 L C 2.085 178.967 176.870 0.020 0.000 1.083 11 L CA 1.377 56.231 54.840 0.024 0.000 0.752 11 L CB -0.543 41.532 42.059 0.026 0.000 0.899 11 L HN 0.335 nan 8.230 nan 0.000 0.433 12 D N 0.015 120.426 120.400 0.019 0.000 2.117 12 D HA -0.159 4.480 4.640 -0.002 0.000 0.197 12 D C 2.211 178.519 176.300 0.013 0.000 0.987 12 D CA 1.473 55.482 54.000 0.015 0.000 0.829 12 D CB -0.004 40.804 40.800 0.014 0.000 0.961 12 D HN 0.315 nan 8.370 nan 0.000 0.460 13 A N 1.056 123.884 122.820 0.013 0.000 1.933 13 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 13 A C 2.165 179.756 177.584 0.011 0.000 1.175 13 A CA 1.076 53.120 52.037 0.011 0.000 0.628 13 A CB -0.223 18.783 19.000 0.010 0.000 0.814 13 A HN 0.016 nan 8.150 nan 0.000 0.444 14 R N -0.569 119.939 120.500 0.013 0.000 2.081 14 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 14 R C 2.403 178.710 176.300 0.012 0.000 1.131 14 R CA 1.313 57.421 56.100 0.013 0.000 0.960 14 R CB -1.430 28.879 30.300 0.015 0.000 0.856 14 R HN 0.538 nan 8.270 nan 0.000 0.436 15 G N 0.848 109.656 108.800 0.013 0.000 2.476 15 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.218 15 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.218 15 G C 1.521 176.427 174.900 0.010 0.000 1.164 15 G CA 1.112 46.219 45.100 0.012 0.000 0.768 15 G HN 0.443 nan 8.290 nan 0.000 0.560 16 A N 0.332 123.158 122.820 0.009 0.000 2.186 16 A HA 0.369 4.688 4.320 -0.002 0.000 0.219 16 A C 2.312 179.899 177.584 0.005 0.000 1.159 16 A CA 2.082 54.122 52.037 0.007 0.000 0.680 16 A CB -0.259 18.745 19.000 0.006 0.000 0.787 16 A HN 0.955 nan 8.150 nan 0.000 0.467 17 A N -2.018 120.805 122.820 0.006 0.000 2.469 17 A HA 0.417 4.736 4.320 -0.002 0.000 0.245 17 A C 0.617 178.204 177.584 0.004 0.000 1.221 17 A CA 0.880 52.919 52.037 0.004 0.000 0.946 17 A CB 0.179 19.181 19.000 0.003 0.000 1.049 17 A HN 0.358 nan 8.150 nan 0.000 0.529 18 D N -1.755 118.648 120.400 0.006 0.000 2.907 18 D HA -0.197 4.442 4.640 -0.002 0.000 0.226 18 D C 0.673 176.978 176.300 0.008 0.000 1.141 18 D CA 0.969 54.973 54.000 0.007 0.000 0.779 18 D CB -1.386 39.416 40.800 0.003 0.000 1.095 18 D HN 0.602 nan 8.370 nan 0.000 0.430 19 A N -0.328 122.498 122.820 0.010 0.000 2.379 19 A HA 0.339 4.658 4.320 -0.002 0.000 0.236 19 A C 0.746 178.339 177.584 0.015 0.000 1.272 19 A CA -0.233 51.811 52.037 0.011 0.000 0.886 19 A CB 0.236 19.241 19.000 0.009 0.000 0.962 19 A HN 0.217 nan 8.150 nan 0.000 0.504 20 L N 0.864 122.098 121.223 0.017 0.000 2.319 20 L HA 0.441 4.780 4.340 -0.002 0.000 0.280 20 L C 0.022 176.909 176.870 0.027 0.000 1.099 20 L CA 0.121 54.973 54.840 0.021 0.000 0.828 20 L CB 0.691 42.763 42.059 0.021 0.000 1.150 20 L HN 0.228 nan 8.230 nan 0.000 0.442 21 R N 3.552 124.068 120.500 0.027 0.000 2.393 21 R HA 0.674 5.013 4.340 -0.002 0.000 0.310 21 R C -0.947 175.374 176.300 0.034 0.000 0.968 21 R CA -0.525 55.595 56.100 0.034 0.000 0.867 21 R CB 1.327 31.642 30.300 0.025 0.000 1.124 21 R HN 0.461 nan 8.270 nan 0.000 0.450 22 R N 1.461 121.993 120.500 0.053 0.000 2.686 22 R HA 0.474 4.813 4.340 -0.002 0.000 0.286 22 R C -0.696 175.640 176.300 0.059 0.000 0.969 22 R CA -0.975 55.158 56.100 0.055 0.000 0.898 22 R CB 1.808 32.151 30.300 0.071 0.000 1.183 22 R HN 0.350 nan 8.270 nan 0.000 0.456 23 R N 1.389 121.896 120.500 0.012 0.000 2.500 23 R HA 0.282 4.621 4.340 -0.002 0.000 0.275 23 R C -0.805 175.510 176.300 0.024 0.000 1.051 23 R CA -0.419 55.638 56.100 -0.072 0.000 1.088 23 R CB 0.482 30.716 30.300 -0.110 0.000 1.063 23 R HN 0.598 nan 8.270 nan 0.000 0.511 24 Y N -0.435 119.902 120.300 0.062 0.000 2.328 24 Y HA 0.545 5.094 4.550 -0.001 0.000 0.337 24 Y C -2.317 173.587 175.900 0.006 0.000 0.966 24 Y CA -3.590 54.547 58.100 0.062 0.000 1.136 24 Y CB 0.328 38.871 38.460 0.139 0.000 1.170 24 Y HN 0.437 nan 8.280 nan 0.000 0.470 25 P HA 0.284 nan 4.420 nan 0.000 0.276 25 P C -0.711 176.612 177.300 0.038 0.000 1.235 25 P CA -0.303 62.815 63.100 0.031 0.000 0.772 25 P CB 1.837 33.556 31.700 0.032 0.000 0.871 26 V N -0.670 119.236 119.914 -0.013 0.000 2.769 26 V HA 0.728 4.847 4.120 -0.002 0.000 0.312 26 V C 0.976 177.050 176.094 -0.033 0.000 1.061 26 V CA -0.285 61.991 62.300 -0.040 0.000 0.931 26 V CB 1.402 33.171 31.823 -0.090 0.000 1.010 26 V HN 0.546 nan 8.190 nan 0.000 0.433 27 A N 2.106 124.909 122.820 -0.028 0.000 1.930 27 A HA 0.211 4.530 4.320 -0.002 0.000 0.215 27 A C 1.002 178.578 177.584 -0.013 0.000 1.176 27 A CA 0.986 53.013 52.037 -0.017 0.000 0.632 27 A CB -0.212 18.780 19.000 -0.013 0.000 0.819 27 A HN 0.864 nan 8.150 nan 0.000 0.445 28 Q N -1.729 118.062 119.800 -0.016 0.000 2.285 28 Q HA 0.484 4.823 4.340 -0.002 0.000 0.269 28 Q C -0.040 175.948 176.000 -0.021 0.000 1.030 28 Q CA 0.343 56.154 55.803 0.012 0.000 0.788 28 Q CB 1.663 30.429 28.738 0.045 0.000 1.266 28 Q HN 0.259 nan 8.270 nan 0.000 0.438 29 G N 0.177 108.963 108.800 -0.023 0.000 3.274 29 G HA2 0.429 4.388 3.960 -0.002 0.000 0.250 29 G HA3 0.429 4.388 3.960 -0.002 0.000 0.250 29 G C 0.009 174.888 174.900 -0.035 0.000 1.024 29 G CA 0.316 45.381 45.100 -0.059 0.000 0.840 29 G HN 0.547 nan 8.290 nan 0.000 0.522 30 A N 0.109 122.929 122.820 -0.001 0.000 2.318 30 A HA 0.849 5.168 4.320 -0.002 0.000 0.317 30 A C 0.692 178.298 177.584 0.038 0.000 1.159 30 A CA 0.289 52.315 52.037 -0.018 0.000 0.799 30 A CB 0.810 19.753 19.000 -0.095 0.000 1.194 30 A HN 1.722 nan 8.150 nan 0.000 0.479 31 G N 1.330 110.115 108.800 -0.025 0.000 2.451 31 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.208 31 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.208 31 G C 0.875 175.616 174.900 -0.266 0.000 1.248 31 G CA 0.293 45.361 45.100 -0.054 0.000 0.989 31 G HN 0.941 nan 8.290 nan 0.000 0.559 32 R N -0.679 119.577 120.500 -0.406 0.000 2.081 32 R HA 0.007 4.346 4.340 -0.002 0.000 0.235 32 R C 0.465 176.182 176.300 -0.972 0.000 1.131 32 R CA 1.460 56.981 56.100 -0.966 0.000 0.960 32 R CB -0.063 29.687 30.300 -0.916 0.000 0.856 32 R HN 0.483 nan 8.270 nan 0.000 0.436 33 W N 0.453 121.625 121.300 -0.214 0.000 2.551 33 W HA 0.439 5.097 4.660 -0.002 0.000 0.330 33 W C -0.764 175.700 176.519 -0.091 0.000 1.063 33 W CA -0.891 56.380 57.345 -0.124 0.000 1.222 33 W CB 1.054 30.448 29.460 -0.110 0.000 1.349 33 W HN -0.036 nan 8.180 nan 0.000 0.536 34 L N 3.457 124.799 121.223 0.197 0.000 2.346 34 L HA 0.764 5.103 4.340 -0.002 0.000 0.276 34 L C -1.124 175.819 176.870 0.122 0.000 1.006 34 L CA -0.797 54.066 54.840 0.038 0.000 0.817 34 L CB 1.295 43.231 42.059 -0.204 0.000 1.272 34 L HN 0.209 nan 8.230 nan 0.000 0.421 35 V N 4.540 124.468 119.914 0.022 0.000 2.444 35 V HA 0.855 4.974 4.120 -0.002 0.000 0.294 35 V C -0.228 175.862 176.094 -0.006 0.000 1.022 35 V CA -0.320 62.012 62.300 0.053 0.000 0.850 35 V CB 1.267 33.100 31.823 0.016 0.000 0.992 35 V HN 0.870 nan 8.190 nan 0.000 0.426 36 A N 2.888 125.752 122.820 0.075 0.000 2.422 36 A HA 0.701 5.020 4.320 -0.002 0.000 0.302 36 A C 0.155 177.809 177.584 0.118 0.000 1.041 36 A CA -0.271 51.784 52.037 0.030 0.000 0.708 36 A CB 1.090 19.992 19.000 -0.163 0.000 1.257 36 A HN 0.874 nan 8.150 nan 0.000 0.414 37 D N 1.533 121.979 120.400 0.076 0.000 2.911 37 D HA -0.152 4.487 4.640 -0.002 0.000 0.227 37 D C -0.375 175.955 176.300 0.049 0.000 1.164 37 D CA 1.665 55.711 54.000 0.076 0.000 0.782 37 D CB -0.599 40.270 40.800 0.115 0.000 1.094 37 D HN 0.862 nan 8.370 nan 0.000 0.425 38 D N -1.356 119.062 120.400 0.030 0.000 2.811 38 D HA -0.249 4.390 4.640 -0.002 0.000 0.231 38 D C 0.333 176.625 176.300 -0.013 0.000 1.157 38 D CA 0.949 54.950 54.000 0.001 0.000 0.716 38 D CB -0.655 40.141 40.800 -0.007 0.000 1.077 38 D HN 0.450 nan 8.370 nan 0.000 0.428 39 R N 0.798 121.302 120.500 0.007 0.000 2.360 39 R HA 0.190 4.529 4.340 -0.002 0.000 0.318 39 R C -0.000 176.239 176.300 -0.100 0.000 0.950 39 R CA -0.420 55.636 56.100 -0.074 0.000 0.837 39 R CB 1.075 31.329 30.300 -0.077 0.000 1.165 39 R HN -0.039 nan 8.270 nan 0.000 0.458 40 Q N 3.369 123.080 119.800 -0.148 0.000 2.286 40 Q HA 0.181 4.520 4.340 -0.002 0.000 0.257 40 Q C -0.950 175.032 176.000 -0.030 0.000 0.941 40 Q CA 0.191 55.980 55.803 -0.023 0.000 0.912 40 Q CB 1.336 30.014 28.738 -0.099 0.000 1.192 40 Q HN 0.474 nan 8.270 nan 0.000 0.410 41 Y N 0.147 120.604 120.300 0.262 0.000 2.536 41 Y HA 0.379 4.928 4.550 -0.002 0.000 0.347 41 Y C 0.127 176.193 175.900 0.276 0.000 1.000 41 Y CA -0.979 57.298 58.100 0.295 0.000 1.051 41 Y CB 1.095 39.747 38.460 0.321 0.000 1.259 41 Y HN 0.428 nan 8.280 nan 0.000 0.468 42 L N 2.457 123.851 121.223 0.285 0.000 2.453 42 L HA 0.133 4.472 4.340 -0.002 0.000 0.272 42 L C 0.180 176.909 176.870 -0.235 0.000 1.182 42 L CA -0.039 54.684 54.840 -0.196 0.000 0.858 42 L CB 0.275 42.209 42.059 -0.208 0.000 1.120 42 L HN 0.591 nan 8.230 nan 0.000 0.474 43 N N 3.130 121.566 118.700 -0.440 0.000 2.500 43 N HA 0.198 4.937 4.740 -0.002 0.000 0.236 43 N C -0.642 174.644 175.510 -0.373 0.000 1.022 43 N CA -0.039 52.865 53.050 -0.245 0.000 0.935 43 N CB 0.259 38.641 38.487 -0.175 0.000 1.147 43 N HN 0.330 nan 8.380 nan 0.000 0.512 44 F N 1.276 121.340 119.950 0.190 0.000 2.923 44 F HA 0.171 4.697 4.527 -0.002 0.000 0.314 44 F C 1.541 177.403 175.800 0.103 0.000 1.196 44 F CA -0.341 57.710 58.000 0.085 0.000 1.320 44 F CB 0.426 39.397 39.000 -0.048 0.000 0.953 44 F HN 0.509 nan 8.300 nan 0.000 0.505 45 S N -2.161 113.695 115.700 0.261 0.000 2.651 45 S HA 0.099 4.568 4.470 -0.002 0.000 0.259 45 S C 0.780 175.485 174.600 0.173 0.000 1.073 45 S CA 0.172 58.520 58.200 0.248 0.000 1.090 45 S CB -0.282 63.152 63.200 0.389 0.000 1.042 45 S HN 0.160 nan 8.310 nan 0.000 0.581 46 S N 1.787 117.557 115.700 0.118 0.000 2.634 46 S HA 0.451 4.920 4.470 -0.002 0.000 0.261 46 S C 0.266 174.854 174.600 -0.020 0.000 1.271 46 S CA -0.495 57.728 58.200 0.038 0.000 0.985 46 S CB 0.343 63.538 63.200 -0.009 0.000 0.968 46 S HN 0.305 nan 8.310 nan 0.000 0.568 47 N N 0.306 118.907 118.700 -0.166 0.000 2.234 47 N HA 0.150 4.888 4.740 -0.002 0.000 0.227 47 N C -0.789 174.249 175.510 -0.786 0.000 1.151 47 N CA 0.017 52.744 53.050 -0.538 0.000 0.865 47 N CB 0.073 38.361 38.487 -0.331 0.000 1.066 47 N HN 0.714 nan 8.380 nan 0.000 0.515 48 D N 0.102 120.294 120.400 -0.347 0.000 2.934 48 D HA -0.001 4.638 4.640 -0.002 0.000 0.237 48 D C 0.655 176.922 176.300 -0.056 0.000 1.158 48 D CA -0.253 53.638 54.000 -0.182 0.000 0.971 48 D CB -0.230 40.516 40.800 -0.090 0.000 1.123 48 D HN 0.069 nan 8.370 nan 0.000 0.467 49 Y N 0.140 120.498 120.300 0.097 0.000 2.256 49 Y HA -0.089 4.460 4.550 -0.002 0.000 0.288 49 Y C 1.797 177.748 175.900 0.085 0.000 1.155 49 Y CA 0.857 59.019 58.100 0.103 0.000 1.203 49 Y CB -0.245 38.287 38.460 0.119 0.000 0.980 49 Y HN 0.301 nan 8.280 nan 0.000 0.530 50 L N -1.405 119.939 121.223 0.201 0.000 2.728 50 L HA 0.330 4.669 4.340 -0.002 0.000 0.238 50 L C 1.423 178.345 176.870 0.087 0.000 1.143 50 L CA 0.398 55.315 54.840 0.128 0.000 0.937 50 L CB -0.122 41.987 42.059 0.083 0.000 1.225 50 L HN 0.308 nan 8.230 nan 0.000 0.507 51 G N 0.740 109.584 108.800 0.073 0.000 2.198 51 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.260 51 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.260 51 G C 0.688 175.627 174.900 0.066 0.000 1.025 51 G CA 0.354 45.488 45.100 0.056 0.000 0.769 51 G HN 0.366 nan 8.290 nan 0.000 0.507 52 L N 0.132 121.378 121.223 0.038 0.000 2.509 52 L HA 0.116 4.455 4.340 -0.002 0.000 0.222 52 L C 2.713 179.578 176.870 -0.008 0.000 1.123 52 L CA 1.021 55.883 54.840 0.036 0.000 0.856 52 L CB -0.128 41.911 42.059 -0.032 0.000 0.985 52 L HN 0.376 nan 8.230 nan 0.000 0.456 53 S N -0.578 115.073 115.700 -0.081 0.000 2.419 53 S HA -0.167 4.302 4.470 -0.002 0.000 0.235 53 S C 1.395 175.769 174.600 -0.377 0.000 1.019 53 S CA 1.072 59.124 58.200 -0.247 0.000 0.982 53 S CB -0.224 62.773 63.200 -0.338 0.000 0.789 53 S HN 0.486 nan 8.310 nan 0.000 0.490 54 H N -0.002 119.048 119.070 -0.034 0.000 2.472 54 H HA 0.201 4.756 4.556 -0.002 0.000 0.287 54 H C -0.169 175.156 175.328 -0.006 0.000 1.112 54 H CA -0.304 55.721 56.048 -0.037 0.000 1.021 54 H CB -0.390 29.347 29.762 -0.041 0.000 1.635 54 H HN 0.404 nan 8.280 nan 0.000 0.559 55 H N 2.354 121.428 119.070 0.007 0.000 2.646 55 H HA 0.062 4.617 4.556 -0.002 0.000 0.325 55 H C -1.783 173.543 175.328 -0.002 0.000 1.075 55 H CA -1.864 54.185 56.048 0.001 0.000 1.421 55 H CB 1.873 31.619 29.762 -0.028 0.000 1.461 55 H HN 0.059 nan 8.280 nan 0.000 0.525 56 P HA -0.180 nan 4.420 nan 0.000 0.216 56 P C 1.317 178.717 177.300 0.168 0.000 1.157 56 P CA 1.576 64.671 63.100 -0.008 0.000 0.880 56 P CB 0.290 31.909 31.700 -0.135 0.000 0.791 57 Q N -1.130 118.940 119.800 0.450 0.000 2.124 57 Q HA -0.110 4.229 4.340 -0.002 0.000 0.202 57 Q C 2.146 178.234 176.000 0.147 0.000 0.977 57 Q CA 1.113 57.069 55.803 0.255 0.000 0.850 57 Q CB -0.482 28.353 28.738 0.163 0.000 0.901 57 Q HN 0.282 nan 8.270 nan 0.000 0.429 58 I N 0.082 120.752 120.570 0.167 0.000 2.286 58 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 58 I C 2.032 178.204 176.117 0.092 0.000 1.104 58 I CA 0.890 62.225 61.300 0.058 0.000 1.397 58 I CB -0.226 37.775 38.000 0.001 0.000 1.072 58 I HN 0.216 nan 8.210 nan 0.000 0.417 59 I N 0.768 121.384 120.570 0.077 0.000 2.264 59 I HA -0.327 3.841 4.170 -0.002 0.000 0.248 59 I C 2.786 178.987 176.117 0.141 0.000 1.111 59 I CA 1.494 62.831 61.300 0.060 0.000 1.382 59 I CB -0.437 37.580 38.000 0.027 0.000 1.060 59 I HN 0.269 nan 8.210 nan 0.000 0.418 60 R N 1.336 121.907 120.500 0.118 0.000 2.115 60 R HA -0.069 4.270 4.340 -0.002 0.000 0.226 60 R C 2.309 178.681 176.300 0.119 0.000 1.100 60 R CA 1.274 57.438 56.100 0.107 0.000 0.980 60 R CB -0.158 30.186 30.300 0.074 0.000 0.875 60 R HN 0.289 nan 8.270 nan 0.000 0.445 61 A N 0.965 123.858 122.820 0.121 0.000 1.968 61 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 61 A C 1.933 179.613 177.584 0.160 0.000 1.169 61 A CA 0.914 53.014 52.037 0.106 0.000 0.638 61 A CB -1.060 17.981 19.000 0.069 0.000 0.812 61 A HN 0.726 nan 8.150 nan 0.000 0.446 62 W N 0.994 122.295 121.300 0.002 0.000 2.363 62 W HA -0.186 4.473 4.660 -0.002 0.000 0.296 62 W C 1.807 178.335 176.519 0.014 0.000 1.212 62 W CA 1.983 59.331 57.345 0.005 0.000 1.260 62 W CB -0.310 29.149 29.460 -0.000 0.000 1.131 62 W HN 0.540 nan 8.180 nan 0.000 0.530 63 Q N 0.264 120.222 119.800 0.263 0.000 2.008 63 Q HA -0.226 4.113 4.340 -0.002 0.000 0.196 63 Q C 2.304 178.328 176.000 0.040 0.000 0.973 63 Q CA 1.534 57.423 55.803 0.143 0.000 0.826 63 Q CB -0.697 28.132 28.738 0.152 0.000 0.894 63 Q HN 0.225 nan 8.270 nan 0.000 0.439 64 Q N 0.210 120.038 119.800 0.047 0.000 2.152 64 Q HA -0.171 4.168 4.340 -0.002 0.000 0.206 64 Q C 2.064 178.062 176.000 -0.003 0.000 0.985 64 Q CA 1.680 57.489 55.803 0.011 0.000 0.863 64 Q CB -0.444 28.305 28.738 0.018 0.000 0.904 64 Q HN 0.529 nan 8.270 nan 0.000 0.422 65 G N -0.135 108.681 108.800 0.027 0.000 2.442 65 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.219 65 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.219 65 G C 1.404 176.338 174.900 0.057 0.000 1.141 65 G CA 0.855 46.016 45.100 0.103 0.000 0.763 65 G HN 0.472 nan 8.290 nan 0.000 0.554 66 A N 0.698 123.479 122.820 -0.065 0.000 1.902 66 A HA -0.030 4.289 4.320 -0.002 0.000 0.217 66 A C 2.154 179.699 177.584 -0.065 0.000 1.181 66 A CA 2.195 54.179 52.037 -0.088 0.000 0.623 66 A CB -0.452 18.469 19.000 -0.131 0.000 0.818 66 A HN 0.368 nan 8.150 nan 0.000 0.443 67 E N -0.467 119.694 120.200 -0.066 0.000 2.070 67 E HA -0.268 4.081 4.350 -0.002 0.000 0.197 67 E C 2.204 178.717 176.600 -0.145 0.000 1.004 67 E CA 2.001 58.351 56.400 -0.083 0.000 0.805 67 E CB -0.216 29.442 29.700 -0.069 0.000 0.744 67 E HN 0.767 nan 8.360 nan 0.000 0.451 68 Q N -1.672 117.997 119.800 -0.219 0.000 2.096 68 Q HA -0.038 4.301 4.340 -0.002 0.000 0.197 68 Q C 1.026 176.669 176.000 -0.595 0.000 0.964 68 Q CA 1.272 56.784 55.803 -0.485 0.000 0.838 68 Q CB 0.039 28.326 28.738 -0.752 0.000 0.906 68 Q HN 0.346 nan 8.270 nan 0.000 0.444 69 F N -0.419 119.467 119.950 -0.106 0.000 2.682 69 F HA 0.376 4.902 4.527 -0.002 0.000 0.308 69 F C 1.052 176.789 175.800 -0.104 0.000 1.093 69 F CA 0.077 58.010 58.000 -0.113 0.000 1.244 69 F CB 1.041 39.953 39.000 -0.147 0.000 1.052 69 F HN 0.266 nan 8.300 nan 0.000 0.573 70 G N 1.151 109.964 108.800 0.021 0.000 2.645 70 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.246 70 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.246 70 G C 0.394 175.280 174.900 -0.022 0.000 1.322 70 G CA -0.076 45.020 45.100 -0.007 0.000 0.898 70 G HN -0.040 nan 8.290 nan 0.000 0.573 71 I N 1.261 121.805 120.570 -0.042 0.000 4.056 71 I HA 0.305 4.473 4.170 -0.002 0.000 0.232 71 I C 2.496 178.576 176.117 -0.062 0.000 1.031 71 I CA 1.325 62.576 61.300 -0.082 0.000 1.571 71 I CB -1.843 36.109 38.000 -0.080 0.000 1.470 71 I HN 1.047 nan 8.210 nan 0.000 0.463 72 G N 1.209 109.988 108.800 -0.036 0.000 2.368 72 G HA2 0.091 4.050 3.960 -0.002 0.000 0.233 72 G HA3 0.091 4.050 3.960 -0.002 0.000 0.233 72 G C 1.052 175.949 174.900 -0.005 0.000 1.267 72 G CA 0.668 45.759 45.100 -0.016 0.000 0.873 72 G HN 0.534 nan 8.290 nan 0.000 0.539 73 S N 1.142 116.848 115.700 0.011 0.000 2.489 73 S HA 0.238 4.707 4.470 -0.002 0.000 0.228 73 S C 2.013 176.632 174.600 0.031 0.000 0.995 73 S CA 0.954 59.172 58.200 0.030 0.000 0.934 73 S CB -0.031 63.225 63.200 0.094 0.000 0.771 73 S HN 2.337 nan 8.310 nan 0.000 0.522 74 G N -0.320 108.494 108.800 0.023 0.000 2.213 74 G HA2 0.179 4.138 3.960 -0.002 0.000 0.236 74 G HA3 0.179 4.138 3.960 -0.002 0.000 0.236 74 G C 0.673 175.586 174.900 0.023 0.000 0.991 74 G CA -0.112 45.000 45.100 0.021 0.000 0.629 74 G HN 1.752 nan 8.290 nan 0.000 0.517 75 G N -1.290 107.526 108.800 0.027 0.000 2.333 75 G HA2 0.565 4.523 3.960 -0.002 0.000 0.288 75 G HA3 0.565 4.523 3.960 -0.002 0.000 0.288 75 G C -0.368 174.544 174.900 0.019 0.000 1.286 75 G CA 0.625 45.738 45.100 0.022 0.000 0.865 75 G HN 1.647 nan 8.290 nan 0.000 0.506 76 S N -0.466 115.238 115.700 0.007 0.000 2.565 76 S HA 0.477 4.946 4.470 -0.002 0.000 0.276 76 S C 1.866 176.488 174.600 0.036 0.000 1.326 76 S CA 0.910 59.106 58.200 -0.007 0.000 1.045 76 S CB 0.862 64.026 63.200 -0.060 0.000 0.918 76 S HN 1.950 nan 8.310 nan 0.000 0.505 77 G N 2.373 111.201 108.800 0.047 0.000 2.485 77 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.221 77 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.221 77 G C 0.855 175.749 174.900 -0.009 0.000 1.115 77 G CA 0.916 46.054 45.100 0.063 0.000 0.751 77 G HN 0.894 nan 8.290 nan 0.000 0.567 78 H N -1.380 117.591 119.070 -0.165 0.000 2.547 78 H HA 0.336 4.891 4.556 -0.002 0.000 0.266 78 H C 1.469 176.733 175.328 -0.106 0.000 0.988 78 H CA 0.282 56.229 56.048 -0.169 0.000 1.147 78 H CB 0.303 29.929 29.762 -0.226 0.000 1.365 78 H HN 0.287 nan 8.280 nan 0.000 0.589 79 V N -1.189 118.745 119.914 0.034 0.000 5.812 79 V HA 0.071 4.190 4.120 -0.002 0.000 0.138 79 V C 1.429 177.541 176.094 0.031 0.000 1.053 79 V CA 0.369 62.680 62.300 0.018 0.000 1.322 79 V CB 0.231 32.062 31.823 0.014 0.000 2.412 79 V HN 0.302 nan 8.190 nan 0.000 0.316 80 S N 0.222 115.943 115.700 0.035 0.000 2.572 80 S HA 0.189 4.658 4.470 -0.002 0.000 0.228 80 S C 1.252 175.890 174.600 0.063 0.000 0.963 80 S CA 0.541 58.767 58.200 0.044 0.000 0.939 80 S CB 0.068 63.286 63.200 0.030 0.000 0.804 80 S HN 0.835 nan 8.310 nan 0.000 0.480 81 G N 0.307 109.155 108.800 0.080 0.000 3.284 81 G HA2 0.147 4.105 3.960 -0.002 0.000 0.236 81 G HA3 0.147 4.105 3.960 -0.002 0.000 0.236 81 G C -0.285 174.733 174.900 0.197 0.000 1.158 81 G CA -0.312 44.851 45.100 0.105 0.000 0.774 81 G HN 0.554 nan 8.290 nan 0.000 0.545 82 Y N 2.097 122.418 120.300 0.036 0.000 2.594 82 Y HA 0.582 5.131 4.550 -0.002 0.000 0.342 82 Y C 0.461 176.413 175.900 0.086 0.000 1.010 82 Y CA -1.673 56.471 58.100 0.073 0.000 1.270 82 Y CB 0.432 38.874 38.460 -0.030 0.000 1.125 82 Y HN -0.011 nan 8.280 nan 0.000 0.513 83 S N 3.497 119.142 115.700 -0.090 0.000 2.572 83 S HA 0.104 4.573 4.470 -0.002 0.000 0.279 83 S C 1.453 175.720 174.600 -0.554 0.000 1.341 83 S CA -0.026 57.932 58.200 -0.404 0.000 1.043 83 S CB 0.501 63.217 63.200 -0.807 0.000 0.887 83 S HN 0.781 nan 8.310 nan 0.000 0.516 84 V N 4.146 123.828 119.914 -0.386 0.000 2.568 84 V HA -0.071 4.048 4.120 -0.002 0.000 0.253 84 V C 1.814 177.713 176.094 -0.326 0.000 1.072 84 V CA 1.778 63.895 62.300 -0.306 0.000 1.084 84 V CB -1.059 30.678 31.823 -0.143 0.000 0.676 84 V HN 0.675 nan 8.190 nan 0.000 0.469 85 V N 0.623 120.261 119.914 -0.460 0.000 2.719 85 V HA -0.144 3.975 4.120 -0.002 0.000 0.252 85 V C 2.458 178.353 176.094 -0.332 0.000 1.065 85 V CA 2.167 64.217 62.300 -0.418 0.000 1.086 85 V CB -1.049 30.408 31.823 -0.610 0.000 0.700 85 V HN 0.647 nan 8.190 nan 0.000 0.467 86 H N -0.426 118.439 119.070 -0.341 0.000 2.326 86 H HA -0.189 4.366 4.556 -0.002 0.000 0.301 86 H C 2.445 177.654 175.328 -0.198 0.000 1.081 86 H CA 1.772 57.670 56.048 -0.249 0.000 1.334 86 H CB 0.145 29.751 29.762 -0.261 0.000 1.385 86 H HN 0.395 nan 8.280 nan 0.000 0.504 87 Q N 0.667 120.310 119.800 -0.262 0.000 2.030 87 Q HA -0.193 4.146 4.340 -0.002 0.000 0.204 87 Q C 2.522 178.509 176.000 -0.023 0.000 0.986 87 Q CA 1.388 57.122 55.803 -0.116 0.000 0.843 87 Q CB -0.143 28.458 28.738 -0.229 0.000 0.904 87 Q HN 0.493 nan 8.270 nan 0.000 0.420 88 A N 0.695 123.470 122.820 -0.074 0.000 1.908 88 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 88 A C 1.981 179.558 177.584 -0.011 0.000 1.181 88 A CA 1.449 53.463 52.037 -0.038 0.000 0.627 88 A CB -0.817 18.145 19.000 -0.063 0.000 0.818 88 A HN 0.501 nan 8.150 nan 0.000 0.445 89 L N 0.331 121.540 121.223 -0.022 0.000 2.017 89 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 89 L C 2.166 179.071 176.870 0.057 0.000 1.073 89 L CA 2.497 57.334 54.840 -0.004 0.000 0.745 89 L CB -0.905 41.140 42.059 -0.023 0.000 0.894 89 L HN 0.551 nan 8.230 nan 0.000 0.432 90 E N -0.455 119.798 120.200 0.089 0.000 2.085 90 E HA -0.256 4.093 4.350 -0.002 0.000 0.194 90 E C 1.987 178.660 176.600 0.122 0.000 0.994 90 E CA 1.645 58.120 56.400 0.126 0.000 0.801 90 E CB -0.198 29.589 29.700 0.146 0.000 0.743 90 E HN 0.657 nan 8.360 nan 0.000 0.453 91 E N 0.850 121.109 120.200 0.098 0.000 2.077 91 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 91 E C 2.019 178.681 176.600 0.104 0.000 0.989 91 E CA 0.994 57.450 56.400 0.094 0.000 0.800 91 E CB -0.037 29.703 29.700 0.067 0.000 0.746 91 E HN 0.324 nan 8.360 nan 0.000 0.452 92 E N 0.826 121.078 120.200 0.087 0.000 2.072 92 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 92 E C 2.229 178.938 176.600 0.181 0.000 0.985 92 E CA 0.633 57.087 56.400 0.090 0.000 0.801 92 E CB -0.067 29.646 29.700 0.021 0.000 0.750 92 E HN 0.184 nan 8.360 nan 0.000 0.452 93 L N 0.811 122.162 121.223 0.213 0.000 2.012 93 L HA -0.245 4.093 4.340 -0.002 0.000 0.210 93 L C 2.609 179.680 176.870 0.334 0.000 1.073 93 L CA 1.297 56.357 54.840 0.367 0.000 0.748 93 L CB -0.525 41.730 42.059 0.327 0.000 0.891 93 L HN 0.165 nan 8.230 nan 0.000 0.431 94 A N -0.810 122.148 122.820 0.230 0.000 1.930 94 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 94 A C 2.336 180.053 177.584 0.222 0.000 1.175 94 A CA 1.591 53.757 52.037 0.215 0.000 0.627 94 A CB -0.472 18.632 19.000 0.174 0.000 0.815 94 A HN 0.418 nan 8.150 nan 0.000 0.443 95 E N -1.011 119.307 120.200 0.198 0.000 2.077 95 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 95 E C 1.823 178.547 176.600 0.208 0.000 0.989 95 E CA 1.609 58.114 56.400 0.175 0.000 0.800 95 E CB -0.348 29.436 29.700 0.140 0.000 0.746 95 E HN 0.777 nan 8.360 nan 0.000 0.452 96 W N 1.016 122.334 121.300 0.030 0.000 2.388 96 W HA -0.063 4.596 4.660 -0.002 0.000 0.294 96 W C 1.597 178.076 176.519 -0.067 0.000 1.212 96 W CA 1.100 58.420 57.345 -0.042 0.000 1.271 96 W CB -0.288 29.161 29.460 -0.019 0.000 1.126 96 W HN 0.026 nan 8.180 nan 0.000 0.535 97 L N 0.383 121.604 121.223 -0.003 0.000 2.640 97 L HA 0.384 4.723 4.340 -0.002 0.000 0.230 97 L C 1.581 178.603 176.870 0.253 0.000 1.123 97 L CA 0.560 55.348 54.840 -0.087 0.000 0.900 97 L CB -0.495 41.531 42.059 -0.055 0.000 1.146 97 L HN 0.121 nan 8.230 nan 0.000 0.484 98 G N -0.506 108.435 108.800 0.235 0.000 2.204 98 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.244 98 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.244 98 G C -0.396 174.505 174.900 0.003 0.000 1.062 98 G CA -0.336 44.872 45.100 0.181 0.000 0.798 98 G HN 0.206 nan 8.290 nan 0.000 0.496 99 Y N -0.856 119.484 120.300 0.065 0.000 2.549 99 Y HA 0.638 5.187 4.550 -0.001 0.000 0.339 99 Y C 1.495 177.422 175.900 0.046 0.000 1.053 99 Y CA -0.112 58.011 58.100 0.039 0.000 1.105 99 Y CB 1.817 40.294 38.460 0.027 0.000 1.258 99 Y HN 0.154 nan 8.280 nan 0.000 0.478 100 S N 1.028 116.843 115.700 0.192 0.000 2.414 100 S HA 0.125 4.593 4.470 -0.002 0.000 0.227 100 S C 0.402 175.082 174.600 0.134 0.000 1.022 100 S CA 0.791 59.068 58.200 0.128 0.000 0.958 100 S CB 0.041 63.294 63.200 0.088 0.000 0.797 100 S HN 0.520 nan 8.310 nan 0.000 0.493 101 R N -0.001 120.592 120.500 0.155 0.000 2.774 101 R HA 0.769 5.108 4.340 -0.002 0.000 0.272 101 R C -1.239 175.122 176.300 0.103 0.000 1.000 101 R CA -0.305 55.866 56.100 0.118 0.000 0.906 101 R CB 1.476 31.833 30.300 0.094 0.000 1.227 101 R HN 0.193 nan 8.270 nan 0.000 0.468 102 A N 1.832 124.710 122.820 0.097 0.000 2.435 102 A HA 0.835 5.154 4.320 -0.002 0.000 0.304 102 A C -1.320 176.323 177.584 0.098 0.000 1.064 102 A CA -0.644 51.447 52.037 0.089 0.000 0.727 102 A CB 1.519 20.591 19.000 0.120 0.000 1.284 102 A HN 0.477 nan 8.150 nan 0.000 0.415 103 L N 1.997 123.290 121.223 0.116 0.000 2.409 103 L HA 0.445 4.784 4.340 -0.002 0.000 0.272 103 L C -0.825 176.106 176.870 0.101 0.000 0.980 103 L CA -0.341 54.547 54.840 0.080 0.000 0.826 103 L CB 1.851 43.962 42.059 0.086 0.000 1.268 103 L HN 0.636 nan 8.230 nan 0.000 0.407 104 L N 2.793 124.010 121.223 -0.010 0.000 2.371 104 L HA 0.458 4.797 4.340 -0.002 0.000 0.272 104 L C -0.799 175.937 176.870 -0.223 0.000 1.124 104 L CA 0.069 54.926 54.840 0.028 0.000 0.816 104 L CB 0.597 42.667 42.059 0.018 0.000 1.129 104 L HN 0.363 nan 8.230 nan 0.000 0.448 105 F N 1.191 121.133 119.950 -0.013 0.000 2.593 105 F HA 0.311 4.837 4.527 -0.002 0.000 0.320 105 F C 0.721 176.501 175.800 -0.033 0.000 1.060 105 F CA -0.584 57.385 58.000 -0.052 0.000 0.940 105 F CB 1.581 40.515 39.000 -0.110 0.000 1.268 105 F HN 0.218 nan 8.300 nan 0.000 0.475 106 I N 0.901 121.554 120.570 0.138 0.000 2.830 106 I HA 0.015 4.184 4.170 -0.002 0.000 0.263 106 I C 0.477 176.648 176.117 0.090 0.000 1.230 106 I CA 0.905 62.262 61.300 0.095 0.000 1.480 106 I CB -0.551 37.501 38.000 0.087 0.000 1.095 106 I HN 0.441 nan 8.210 nan 0.000 0.455 107 S N -2.633 113.108 115.700 0.068 0.000 2.567 107 S HA 0.520 4.989 4.470 -0.002 0.000 0.270 107 S C 0.740 175.308 174.600 -0.053 0.000 1.152 107 S CA -0.377 57.834 58.200 0.017 0.000 0.835 107 S CB 0.597 63.823 63.200 0.042 0.000 1.115 107 S HN 0.077 nan 8.310 nan 0.000 0.459 108 G N 0.692 109.434 108.800 -0.098 0.000 2.418 108 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.217 108 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.217 108 G C 1.052 175.870 174.900 -0.137 0.000 1.158 108 G CA 0.834 45.819 45.100 -0.191 0.000 0.771 108 G HN 0.689 nan 8.290 nan 0.000 0.545 109 F N 2.140 122.004 119.950 -0.143 0.000 2.095 109 F HA -0.031 4.495 4.527 -0.001 0.000 0.298 109 F C 2.879 178.596 175.800 -0.137 0.000 1.104 109 F CA 1.584 59.550 58.000 -0.056 0.000 1.232 109 F CB 0.008 39.027 39.000 0.031 0.000 0.987 109 F HN 0.235 nan 8.300 nan 0.000 0.475 110 A N 0.022 122.851 122.820 0.016 0.000 1.898 110 A HA -0.063 4.256 4.320 -0.002 0.000 0.216 110 A C 2.334 179.624 177.584 -0.489 0.000 1.181 110 A CA 1.579 53.355 52.037 -0.435 0.000 0.620 110 A CB -1.463 17.077 19.000 -0.766 0.000 0.819 110 A HN 0.469 nan 8.150 nan 0.000 0.442 111 A N 0.369 122.860 122.820 -0.549 0.000 1.877 111 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 111 A C 1.956 179.136 177.584 -0.673 0.000 1.186 111 A CA 1.832 53.221 52.037 -1.080 0.000 0.620 111 A CB -0.645 17.864 19.000 -0.818 0.000 0.822 111 A HN 0.529 nan 8.150 nan 0.000 0.443 112 N N -0.036 118.414 118.700 -0.416 0.000 2.120 112 N HA -0.143 4.596 4.740 -0.002 0.000 0.188 112 N C 1.930 177.305 175.510 -0.224 0.000 1.024 112 N CA 1.554 54.428 53.050 -0.294 0.000 0.852 112 N CB -0.425 37.906 38.487 -0.259 0.000 1.003 112 N HN 0.629 nan 8.380 nan 0.000 0.424 113 Q N 0.211 119.885 119.800 -0.209 0.000 2.123 113 Q HA 0.087 4.426 4.340 -0.002 0.000 0.199 113 Q C 2.043 178.049 176.000 0.011 0.000 0.966 113 Q CA 1.121 56.877 55.803 -0.079 0.000 0.845 113 Q CB -0.119 28.615 28.738 -0.007 0.000 0.907 113 Q HN 0.357 nan 8.270 nan 0.000 0.439 114 A N 0.718 123.539 122.820 0.001 0.000 1.902 114 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 114 A C 2.389 180.007 177.584 0.057 0.000 1.181 114 A CA 1.291 53.386 52.037 0.097 0.000 0.623 114 A CB -0.704 18.398 19.000 0.170 0.000 0.818 114 A HN 0.180 nan 8.150 nan 0.000 0.443 115 V N 0.189 120.065 119.914 -0.062 0.000 2.237 115 V HA -0.267 3.852 4.120 -0.002 0.000 0.245 115 V C 2.439 178.567 176.094 0.056 0.000 1.046 115 V CA 2.095 64.401 62.300 0.010 0.000 1.007 115 V CB -0.618 31.168 31.823 -0.062 0.000 0.638 115 V HN 0.577 nan 8.190 nan 0.000 0.445 116 I N 0.137 120.711 120.570 0.008 0.000 2.264 116 I HA -0.267 3.902 4.170 -0.002 0.000 0.248 116 I C 2.602 178.750 176.117 0.052 0.000 1.111 116 I CA 1.510 62.826 61.300 0.026 0.000 1.382 116 I CB -0.506 37.490 38.000 -0.007 0.000 1.060 116 I HN 0.326 nan 8.210 nan 0.000 0.418 117 A N 0.600 123.456 122.820 0.060 0.000 1.873 117 A HA -0.115 4.204 4.320 -0.002 0.000 0.215 117 A C 2.532 180.177 177.584 0.100 0.000 1.186 117 A CA 1.655 53.736 52.037 0.074 0.000 0.616 117 A CB -0.774 18.276 19.000 0.085 0.000 0.823 117 A HN 0.420 nan 8.150 nan 0.000 0.442 118 A N -1.216 121.691 122.820 0.145 0.000 1.972 118 A HA -0.037 4.282 4.320 -0.002 0.000 0.219 118 A C 2.178 179.916 177.584 0.257 0.000 1.169 118 A CA 1.838 53.990 52.037 0.191 0.000 0.635 118 A CB -0.371 18.781 19.000 0.252 0.000 0.810 118 A HN 0.518 nan 8.150 nan 0.000 0.446 119 M N -1.265 118.473 119.600 0.230 0.000 2.514 119 M HA 0.214 4.693 4.480 -0.002 0.000 0.258 119 M C -0.371 175.979 176.300 0.084 0.000 1.159 119 M CA 0.229 55.662 55.300 0.221 0.000 1.116 119 M CB 0.306 33.016 32.600 0.183 0.000 1.333 119 M HN 0.213 nan 8.290 nan 0.000 0.487 120 M N 0.519 120.157 119.600 0.063 0.000 2.300 120 M HA 0.543 5.022 4.480 -0.002 0.000 0.348 120 M C -0.296 176.009 176.300 0.009 0.000 1.151 120 M CA -0.352 54.960 55.300 0.021 0.000 1.046 120 M CB 0.759 33.372 32.600 0.022 0.000 1.647 120 M HN -0.027 nan 8.290 nan 0.000 0.451 121 A N 3.110 125.923 122.820 -0.011 0.000 2.387 121 A HA 0.633 4.952 4.320 -0.002 0.000 0.298 121 A C 0.840 178.413 177.584 -0.018 0.000 1.165 121 A CA -0.671 51.355 52.037 -0.018 0.000 0.814 121 A CB 1.192 20.173 19.000 -0.031 0.000 1.357 121 A HN 0.893 nan 8.150 nan 0.000 0.443 122 K N -0.246 120.144 120.400 -0.017 0.000 2.283 122 K HA -0.111 4.208 4.320 -0.002 0.000 0.202 122 K C 0.502 177.091 176.600 -0.018 0.000 1.048 122 K CA 2.020 58.298 56.287 -0.014 0.000 0.948 122 K CB -0.119 32.374 32.500 -0.011 0.000 0.742 122 K HN 0.585 nan 8.250 nan 0.000 0.458 123 E N 1.318 121.503 120.200 -0.025 0.000 2.418 123 E HA -0.005 4.344 4.350 -0.002 0.000 0.197 123 E C -0.170 176.410 176.600 -0.032 0.000 1.026 123 E CA 0.548 56.931 56.400 -0.028 0.000 0.862 123 E CB 0.048 29.727 29.700 -0.034 0.000 0.799 123 E HN 0.353 nan 8.360 nan 0.000 0.518 124 D N 0.141 120.522 120.400 -0.032 0.000 2.388 124 D HA 0.254 4.893 4.640 -0.002 0.000 0.254 124 D C -0.123 176.162 176.300 -0.026 0.000 1.111 124 D CA -0.311 53.666 54.000 -0.037 0.000 0.993 124 D CB 0.929 41.704 40.800 -0.040 0.000 1.118 124 D HN -0.118 nan 8.370 nan 0.000 0.502 125 R N 0.462 120.946 120.500 -0.026 0.000 2.686 125 R HA 0.571 4.910 4.340 -0.002 0.000 0.286 125 R C -1.220 175.078 176.300 -0.002 0.000 0.969 125 R CA -0.614 55.477 56.100 -0.015 0.000 0.898 125 R CB 1.045 31.331 30.300 -0.023 0.000 1.183 125 R HN 0.373 nan 8.270 nan 0.000 0.456 126 I N 3.188 123.764 120.570 0.011 0.000 2.382 126 I HA 0.376 4.545 4.170 -0.002 0.000 0.286 126 I C -0.343 175.803 176.117 0.048 0.000 1.002 126 I CA -0.722 60.597 61.300 0.032 0.000 1.135 126 I CB 1.966 39.984 38.000 0.030 0.000 1.288 126 I HN 0.641 nan 8.210 nan 0.000 0.448 127 A N 5.847 128.712 122.820 0.077 0.000 2.273 127 A HA 0.848 5.166 4.320 -0.002 0.000 0.320 127 A C -0.204 177.558 177.584 0.296 0.000 1.358 127 A CA -0.379 51.748 52.037 0.150 0.000 0.910 127 A CB 0.577 19.621 19.000 0.074 0.000 1.159 127 A HN 0.758 nan 8.150 nan 0.000 0.526 128 A N 2.485 125.449 122.820 0.241 0.000 2.365 128 A HA 0.616 4.934 4.320 -0.002 0.000 0.318 128 A C -0.168 177.249 177.584 -0.278 0.000 1.091 128 A CA -0.607 51.507 52.037 0.128 0.000 0.763 128 A CB 0.632 19.657 19.000 0.043 0.000 1.248 128 A HN 0.797 nan 8.150 nan 0.000 0.442 129 D N 0.825 120.890 120.400 -0.558 0.000 2.506 129 D HA -0.050 4.589 4.640 -0.002 0.000 0.234 129 D C 1.106 177.172 176.300 -0.391 0.000 1.143 129 D CA 0.201 53.627 54.000 -0.956 0.000 0.871 129 D CB 0.601 41.264 40.800 -0.227 0.000 1.190 129 D HN 0.659 nan 8.370 nan 0.000 0.459 130 R N 2.962 123.252 120.500 -0.350 0.000 2.237 130 R HA -0.050 4.288 4.340 -0.002 0.000 0.219 130 R C 1.120 177.352 176.300 -0.114 0.000 1.080 130 R CA 0.725 56.723 56.100 -0.170 0.000 0.995 130 R CB 0.072 30.302 30.300 -0.117 0.000 0.875 130 R HN 0.497 nan 8.270 nan 0.000 0.462 131 L N 0.949 122.103 121.223 -0.115 0.000 2.872 131 L HA 0.254 4.593 4.340 -0.002 0.000 0.245 131 L C 0.004 176.953 176.870 0.131 0.000 1.211 131 L CA -0.492 54.287 54.840 -0.102 0.000 1.013 131 L CB 0.903 42.718 42.059 -0.406 0.000 1.326 131 L HN -0.038 nan 8.230 nan 0.000 0.525 132 S N -0.420 115.371 115.700 0.152 0.000 2.566 132 S HA -0.024 4.445 4.470 -0.002 0.000 0.280 132 S C 0.356 175.042 174.600 0.144 0.000 1.343 132 S CA -0.274 58.041 58.200 0.192 0.000 1.036 132 S CB 0.215 63.472 63.200 0.095 0.000 0.866 132 S HN 0.315 nan 8.310 nan 0.000 0.526 133 H N 1.404 120.508 119.070 0.056 0.000 3.038 133 H HA 0.004 4.558 4.556 -0.002 0.000 0.338 133 H C 1.345 176.667 175.328 -0.009 0.000 1.041 133 H CA 0.417 56.486 56.048 0.035 0.000 1.394 133 H CB 0.455 30.225 29.762 0.014 0.000 1.357 133 H HN 0.744 nan 8.280 nan 0.000 0.600 134 A N 3.721 126.215 122.820 -0.545 0.000 2.032 134 A HA -0.232 4.087 4.320 -0.002 0.000 0.221 134 A C 2.502 179.869 177.584 -0.362 0.000 1.165 134 A CA 1.908 53.724 52.037 -0.370 0.000 0.645 134 A CB -0.726 18.108 19.000 -0.278 0.000 0.807 134 A HN 0.831 nan 8.150 nan 0.000 0.453 135 S N -0.120 115.279 115.700 -0.501 0.000 2.383 135 S HA -0.071 4.398 4.470 -0.002 0.000 0.227 135 S C 1.833 176.231 174.600 -0.337 0.000 1.026 135 S CA 1.317 59.121 58.200 -0.659 0.000 0.981 135 S CB -0.676 61.949 63.200 -0.958 0.000 0.818 135 S HN 0.454 nan 8.310 nan 0.000 0.472 136 L N 0.841 121.990 121.223 -0.123 0.000 2.005 136 L HA 0.027 4.366 4.340 -0.002 0.000 0.207 136 L C 2.760 179.586 176.870 -0.073 0.000 1.072 136 L CA 1.169 55.956 54.840 -0.087 0.000 0.744 136 L CB -0.669 41.377 42.059 -0.022 0.000 0.895 136 L HN 0.270 nan 8.230 nan 0.000 0.433 137 L N -0.223 120.962 121.223 -0.062 0.000 2.046 137 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 137 L C 2.672 179.515 176.870 -0.045 0.000 1.077 137 L CA 1.533 56.347 54.840 -0.044 0.000 0.747 137 L CB -0.500 41.533 42.059 -0.042 0.000 0.896 137 L HN 0.412 nan 8.230 nan 0.000 0.432 138 E N 0.603 120.764 120.200 -0.065 0.000 2.038 138 E HA -0.269 4.080 4.350 -0.002 0.000 0.195 138 E C 2.171 178.757 176.600 -0.023 0.000 1.000 138 E CA 1.648 58.029 56.400 -0.032 0.000 0.803 138 E CB -0.080 29.612 29.700 -0.014 0.000 0.750 138 E HN 0.401 nan 8.360 nan 0.000 0.448 139 A N 1.015 123.802 122.820 -0.056 0.000 1.902 139 A HA -0.057 4.262 4.320 -0.002 0.000 0.217 139 A C 2.443 180.017 177.584 -0.016 0.000 1.181 139 A CA 1.916 53.932 52.037 -0.034 0.000 0.623 139 A CB -0.910 18.050 19.000 -0.067 0.000 0.818 139 A HN 0.468 nan 8.150 nan 0.000 0.443 140 A N -1.053 121.754 122.820 -0.022 0.000 1.969 140 A HA -0.048 4.271 4.320 -0.002 0.000 0.218 140 A C 2.420 180.003 177.584 -0.001 0.000 1.169 140 A CA 1.978 54.011 52.037 -0.006 0.000 0.635 140 A CB -0.824 18.174 19.000 -0.003 0.000 0.810 140 A HN 0.492 nan 8.150 nan 0.000 0.445 141 S N -0.297 115.401 115.700 -0.004 0.000 2.343 141 S HA -0.102 4.367 4.470 -0.002 0.000 0.219 141 S C 1.902 176.507 174.600 0.007 0.000 1.033 141 S CA 1.485 59.686 58.200 0.001 0.000 1.014 141 S CB -0.456 62.744 63.200 0.001 0.000 0.915 141 S HN 0.514 nan 8.310 nan 0.000 0.435 142 L N 1.325 122.555 121.223 0.011 0.000 2.187 142 L HA -0.027 4.312 4.340 -0.002 0.000 0.213 142 L C 1.546 178.425 176.870 0.014 0.000 1.100 142 L CA 0.385 55.235 54.840 0.017 0.000 0.765 142 L CB -0.654 41.421 42.059 0.026 0.000 0.904 142 L HN 0.281 nan 8.230 nan 0.000 0.437 143 S N 0.205 115.912 115.700 0.012 0.000 2.558 143 S HA 0.013 4.482 4.470 -0.002 0.000 0.287 143 S C -1.102 173.502 174.600 0.008 0.000 1.321 143 S CA -1.072 57.136 58.200 0.012 0.000 1.048 143 S CB 0.702 63.908 63.200 0.011 0.000 0.844 143 S HN 0.054 nan 8.310 nan 0.000 0.512 144 P HA 0.030 nan 4.420 nan 0.000 0.233 144 P C 0.358 177.657 177.300 -0.001 0.000 1.167 144 P CA 0.188 63.289 63.100 0.002 0.000 0.770 144 P CB -0.381 31.319 31.700 0.000 0.000 0.837 145 S N -0.342 115.358 115.700 -0.000 0.000 2.596 145 S HA 0.074 4.543 4.470 -0.002 0.000 0.260 145 S C 0.333 174.931 174.600 -0.002 0.000 1.336 145 S CA -0.693 57.505 58.200 -0.004 0.000 0.993 145 S CB 0.407 63.606 63.200 -0.002 0.000 0.923 145 S HN 0.169 nan 8.310 nan 0.000 0.567 146 Q N 0.149 119.946 119.800 -0.005 0.000 2.259 146 Q HA 0.480 4.819 4.340 -0.002 0.000 0.249 146 Q C -1.338 174.662 176.000 0.001 0.000 0.914 146 Q CA -0.778 55.023 55.803 -0.003 0.000 0.904 146 Q CB 0.930 29.664 28.738 -0.006 0.000 1.213 146 Q HN 0.700 nan 8.270 nan 0.000 0.428 147 L N 3.995 125.220 121.223 0.004 0.000 2.322 147 L HA 0.566 4.904 4.340 -0.002 0.000 0.281 147 L C -1.388 175.487 176.870 0.009 0.000 1.014 147 L CA -0.314 54.531 54.840 0.008 0.000 0.815 147 L CB 1.512 43.575 42.059 0.006 0.000 1.247 147 L HN 0.612 nan 8.230 nan 0.000 0.421 148 R N 4.542 125.051 120.500 0.015 0.000 2.561 148 R HA 0.515 4.853 4.340 -0.002 0.000 0.297 148 R C -0.933 175.380 176.300 0.022 0.000 0.969 148 R CA -0.718 55.389 56.100 0.012 0.000 0.879 148 R CB 1.988 32.288 30.300 0.000 0.000 1.178 148 R HN 0.697 nan 8.270 nan 0.000 0.445 149 R N 2.393 122.893 120.500 0.001 0.000 2.368 149 R HA 0.369 4.708 4.340 -0.002 0.000 0.302 149 R C -0.132 176.137 176.300 -0.052 0.000 1.002 149 R CA -0.475 55.603 56.100 -0.036 0.000 0.929 149 R CB 0.804 31.070 30.300 -0.056 0.000 1.073 149 R HN 0.438 nan 8.270 nan 0.000 0.464 150 F N 0.255 120.113 119.950 -0.154 0.000 2.397 150 F HA 0.686 5.212 4.527 -0.002 0.000 0.331 150 F C 0.336 176.159 175.800 0.039 0.000 1.090 150 F CA -1.512 56.319 58.000 -0.280 0.000 1.065 150 F CB 0.732 39.556 39.000 -0.294 0.000 1.184 150 F HN 0.488 nan 8.300 nan 0.000 0.499 151 A N 1.333 124.399 122.820 0.409 0.000 2.555 151 A HA 0.014 4.333 4.320 -0.002 0.000 0.233 151 A C -0.141 177.528 177.584 0.141 0.000 1.060 151 A CA -0.224 51.959 52.037 0.242 0.000 0.759 151 A CB -0.514 18.641 19.000 0.259 0.000 0.995 151 A HN 0.943 nan 8.150 nan 0.000 0.506 152 H N 1.810 120.839 119.070 -0.069 0.000 3.216 152 H HA -0.015 4.540 4.556 -0.002 0.000 0.283 152 H C 0.825 176.136 175.328 -0.028 0.000 0.921 152 H CA 1.763 57.711 56.048 -0.167 0.000 1.419 152 H CB -0.233 29.390 29.762 -0.231 0.000 1.460 152 H HN 0.776 nan 8.280 nan 0.000 0.553 153 N N 2.121 120.655 118.700 -0.277 0.000 2.778 153 N HA -0.252 4.487 4.740 -0.002 0.000 0.249 153 N C -0.882 174.692 175.510 0.106 0.000 1.069 153 N CA 1.376 54.367 53.050 -0.100 0.000 0.831 153 N CB -0.987 37.274 38.487 -0.376 0.000 1.142 153 N HN 0.715 nan 8.380 nan 0.000 0.573 154 D N 0.778 121.332 120.400 0.256 0.000 2.422 154 D HA 0.280 4.919 4.640 -0.002 0.000 0.227 154 D C 1.269 177.664 176.300 0.159 0.000 1.190 154 D CA -0.224 53.902 54.000 0.210 0.000 0.905 154 D CB 0.661 41.617 40.800 0.260 0.000 1.034 154 D HN -0.068 nan 8.370 nan 0.000 0.507 155 V N 3.363 123.308 119.914 0.052 0.000 2.427 155 V HA -0.204 3.915 4.120 -0.002 0.000 0.248 155 V C 2.379 178.456 176.094 -0.029 0.000 1.051 155 V CA 1.656 63.928 62.300 -0.046 0.000 1.048 155 V CB -0.544 31.263 31.823 -0.027 0.000 0.666 155 V HN 0.553 nan 8.190 nan 0.000 0.456 156 T N -0.832 113.740 114.554 0.029 0.000 2.580 156 T HA -0.314 4.035 4.350 -0.002 0.000 0.265 156 T C 1.937 176.691 174.700 0.091 0.000 1.063 156 T CA 2.256 64.383 62.100 0.046 0.000 1.170 156 T CB -0.489 68.406 68.868 0.046 0.000 0.863 156 T HN 0.528 nan 8.240 nan 0.000 0.418 157 H N 1.146 120.221 119.070 0.008 0.000 2.321 157 H HA -0.075 4.480 4.556 -0.002 0.000 0.295 157 H C 2.163 177.471 175.328 -0.034 0.000 1.102 157 H CA 1.585 57.650 56.048 0.029 0.000 1.266 157 H CB -0.866 28.964 29.762 0.114 0.000 1.363 157 H HN 0.244 nan 8.280 nan 0.000 0.492 158 L N 0.445 121.580 121.223 -0.145 0.000 2.042 158 L HA -0.079 4.260 4.340 -0.002 0.000 0.210 158 L C 2.500 179.210 176.870 -0.268 0.000 1.076 158 L CA 2.167 56.731 54.840 -0.460 0.000 0.749 158 L CB -1.222 40.292 42.059 -0.907 0.000 0.893 158 L HN 0.296 nan 8.230 nan 0.000 0.432 159 A N -0.426 122.306 122.820 -0.147 0.000 1.908 159 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 159 A C 2.482 180.001 177.584 -0.109 0.000 1.181 159 A CA 1.853 53.840 52.037 -0.084 0.000 0.627 159 A CB -0.595 18.416 19.000 0.019 0.000 0.818 159 A HN 0.523 nan 8.150 nan 0.000 0.445 160 R N -0.814 119.669 120.500 -0.028 0.000 2.092 160 R HA -0.004 4.335 4.340 -0.002 0.000 0.231 160 R C 1.996 178.264 176.300 -0.053 0.000 1.119 160 R CA 1.314 57.416 56.100 0.003 0.000 0.970 160 R CB -0.388 29.978 30.300 0.109 0.000 0.864 160 R HN 0.551 nan 8.270 nan 0.000 0.440 161 L N 0.358 121.525 121.223 -0.094 0.000 2.109 161 L HA -0.123 4.216 4.340 -0.002 0.000 0.207 161 L C 2.191 178.951 176.870 -0.185 0.000 1.086 161 L CA 0.918 55.688 54.840 -0.117 0.000 0.760 161 L CB -0.299 41.677 42.059 -0.138 0.000 0.910 161 L HN 0.174 nan 8.230 nan 0.000 0.437 162 L N -0.354 120.681 121.223 -0.313 0.000 2.201 162 L HA -0.107 4.232 4.340 -0.002 0.000 0.212 162 L C 2.781 179.306 176.870 -0.575 0.000 1.105 162 L CA 0.836 55.394 54.840 -0.471 0.000 0.775 162 L CB -0.709 40.949 42.059 -0.668 0.000 0.913 162 L HN 0.211 nan 8.230 nan 0.000 0.440 163 A N -0.923 121.600 122.820 -0.494 0.000 1.968 163 A HA -0.040 4.279 4.320 -0.002 0.000 0.217 163 A C 1.533 179.072 177.584 -0.075 0.000 1.169 163 A CA 0.315 52.226 52.037 -0.210 0.000 0.638 163 A CB -0.310 18.666 19.000 -0.039 0.000 0.812 163 A HN 0.264 nan 8.150 nan 0.000 0.446 164 S N 1.566 117.216 115.700 -0.083 0.000 2.593 164 S HA 0.235 4.703 4.470 -0.002 0.000 0.300 164 S C -2.376 172.204 174.600 -0.034 0.000 1.267 164 S CA -0.723 57.452 58.200 -0.042 0.000 1.065 164 S CB 0.066 63.242 63.200 -0.039 0.000 0.807 164 S HN 0.224 nan 8.310 nan 0.000 0.499 165 P HA 0.036 nan 4.420 nan 0.000 0.261 165 P C -0.775 176.514 177.300 -0.019 0.000 1.173 165 P CA -0.036 63.057 63.100 -0.011 0.000 0.760 165 P CB 0.217 31.913 31.700 -0.007 0.000 0.783 166 C N 6.189 125.477 119.300 -0.020 0.000 2.396 166 C HA 0.487 4.946 4.460 -0.002 0.000 0.321 166 C C -1.174 173.800 174.990 -0.027 0.000 1.233 166 C CA -1.616 57.386 59.018 -0.026 0.000 1.440 166 C CB 0.617 28.335 27.740 -0.035 0.000 2.110 166 C HN 0.577 nan 8.230 nan 0.000 0.473 167 P HA 0.166 nan 4.420 nan 0.000 0.221 167 P C 0.768 178.045 177.300 -0.038 0.000 1.150 167 P CA 1.104 64.187 63.100 -0.028 0.000 0.800 167 P CB 0.230 31.915 31.700 -0.024 0.000 0.787 168 G N -1.536 107.237 108.800 -0.044 0.000 3.286 168 G HA2 0.358 4.317 3.960 -0.002 0.000 0.166 168 G HA3 0.358 4.317 3.960 -0.002 0.000 0.166 168 G C -0.761 174.092 174.900 -0.078 0.000 1.155 168 G CA -0.230 44.833 45.100 -0.061 0.000 0.871 168 G HN -0.137 nan 8.290 nan 0.000 0.637 169 Q N 0.094 119.834 119.800 -0.101 0.000 2.241 169 Q HA 0.485 4.824 4.340 -0.002 0.000 0.262 169 Q C -0.762 175.182 176.000 -0.094 0.000 1.014 169 Q CA -0.304 55.421 55.803 -0.131 0.000 0.885 169 Q CB 1.848 30.455 28.738 -0.218 0.000 1.311 169 Q HN 0.572 nan 8.270 nan 0.000 0.461 170 Q N 0.693 120.443 119.800 -0.082 0.000 2.342 170 Q HA 0.642 4.980 4.340 -0.002 0.000 0.267 170 Q C -0.919 175.081 176.000 0.001 0.000 1.038 170 Q CA -0.765 55.016 55.803 -0.038 0.000 0.832 170 Q CB 2.393 31.111 28.738 -0.033 0.000 1.323 170 Q HN 0.385 nan 8.270 nan 0.000 0.448 171 M N 2.202 121.822 119.600 0.032 0.000 2.181 171 M HA 0.349 4.827 4.480 -0.002 0.000 0.323 171 M C -1.661 174.691 176.300 0.088 0.000 1.004 171 M CA -0.627 54.726 55.300 0.089 0.000 0.941 171 M CB 1.649 34.304 32.600 0.092 0.000 1.579 171 M HN 0.432 nan 8.290 nan 0.000 0.427 172 V N 5.625 125.602 119.914 0.104 0.000 2.509 172 V HA 0.686 4.805 4.120 -0.002 0.000 0.284 172 V C -0.571 175.604 176.094 0.136 0.000 1.047 172 V CA -0.532 61.833 62.300 0.108 0.000 0.952 172 V CB 1.337 33.197 31.823 0.063 0.000 0.988 172 V HN 0.752 nan 8.190 nan 0.000 0.469 173 V N 2.843 122.871 119.914 0.190 0.000 2.709 173 V HA 0.943 5.062 4.120 -0.002 0.000 0.308 173 V C -0.659 175.544 176.094 0.183 0.000 1.062 173 V CA 0.203 62.585 62.300 0.138 0.000 0.901 173 V CB 2.045 33.916 31.823 0.080 0.000 1.003 173 V HN 0.966 nan 8.190 nan 0.000 0.425 174 T N 3.218 117.842 114.554 0.117 0.000 2.681 174 T HA 0.552 4.901 4.350 -0.002 0.000 0.296 174 T C -1.321 173.321 174.700 -0.096 0.000 1.157 174 T CA -0.462 61.706 62.100 0.113 0.000 1.025 174 T CB 2.172 71.194 68.868 0.257 0.000 1.441 174 T HN 0.936 nan 8.240 nan 0.000 0.504 175 E N -0.271 119.685 120.200 -0.406 0.000 2.227 175 E HA 0.487 4.836 4.350 -0.002 0.000 0.268 175 E C 0.841 177.143 176.600 -0.497 0.000 0.907 175 E CA -0.698 55.363 56.400 -0.565 0.000 0.786 175 E CB 1.666 30.834 29.700 -0.886 0.000 1.191 175 E HN 0.767 nan 8.360 nan 0.000 0.411 176 G N 1.456 110.107 108.800 -0.248 0.000 2.434 176 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.214 176 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.214 176 G C 0.417 175.256 174.900 -0.102 0.000 1.202 176 G CA 0.455 45.482 45.100 -0.122 0.000 0.788 176 G HN 0.313 nan 8.290 nan 0.000 0.539 177 V N 1.439 121.306 119.914 -0.078 0.000 2.350 177 V HA 0.419 4.537 4.120 -0.002 0.000 0.285 177 V C -0.825 175.269 176.094 -0.001 0.000 1.014 177 V CA -1.059 61.252 62.300 0.018 0.000 0.831 177 V CB 1.044 32.917 31.823 0.084 0.000 1.000 177 V HN 0.178 nan 8.190 nan 0.000 0.433 178 F N 2.568 122.570 119.950 0.085 0.000 2.529 178 F HA 0.094 4.619 4.527 -0.002 0.000 0.365 178 F C 1.986 177.758 175.800 -0.046 0.000 1.102 178 F CA 0.897 58.938 58.000 0.069 0.000 1.271 178 F CB 0.999 40.054 39.000 0.092 0.000 1.120 178 F HN 0.569 nan 8.300 nan 0.000 0.579 179 S N 2.050 117.819 115.700 0.114 0.000 2.414 179 S HA -0.258 4.211 4.470 -0.002 0.000 0.238 179 S C 1.992 176.524 174.600 -0.114 0.000 1.055 179 S CA 1.750 59.890 58.200 -0.101 0.000 1.174 179 S CB -0.127 63.164 63.200 0.151 0.000 1.087 179 S HN 0.571 nan 8.310 nan 0.000 0.428 180 M N 0.087 119.696 119.600 0.016 0.000 2.534 180 M HA 0.193 4.672 4.480 -0.002 0.000 0.263 180 M C 1.247 177.543 176.300 -0.006 0.000 1.152 180 M CA 0.824 56.124 55.300 -0.000 0.000 1.145 180 M CB -0.868 31.735 32.600 0.005 0.000 1.333 180 M HN 0.227 nan 8.290 nan 0.000 0.477 181 D N -0.329 120.078 120.400 0.012 0.000 2.366 181 D HA 0.177 4.815 4.640 -0.002 0.000 0.205 181 D C 1.312 177.642 176.300 0.050 0.000 1.022 181 D CA 0.877 54.883 54.000 0.011 0.000 0.868 181 D CB 0.799 41.579 40.800 -0.034 0.000 0.953 181 D HN 0.477 nan 8.370 nan 0.000 0.514 182 G N 2.428 111.269 108.800 0.068 0.000 2.189 182 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.267 182 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.267 182 G C 0.184 175.156 174.900 0.121 0.000 0.975 182 G CA 0.854 45.990 45.100 0.059 0.000 0.644 182 G HN 0.434 nan 8.290 nan 0.000 0.537 183 D N 0.351 120.871 120.400 0.199 0.000 2.411 183 D HA 0.640 5.279 4.640 -0.002 0.000 0.251 183 D C 0.448 176.951 176.300 0.339 0.000 1.201 183 D CA -0.028 54.107 54.000 0.224 0.000 0.996 183 D CB 0.831 41.753 40.800 0.203 0.000 1.101 183 D HN 0.118 nan 8.370 nan 0.000 0.504 184 S N -1.310 114.544 115.700 0.257 0.000 2.718 184 S HA 0.719 5.188 4.470 -0.002 0.000 0.300 184 S C -0.333 174.439 174.600 0.288 0.000 1.117 184 S CA -0.784 57.555 58.200 0.232 0.000 1.002 184 S CB 1.448 64.722 63.200 0.124 0.000 1.092 184 S HN 0.758 nan 8.310 nan 0.000 0.542 185 A N 2.386 125.351 122.820 0.242 0.000 2.306 185 A HA 0.648 4.966 4.320 -0.002 0.000 0.314 185 A C -2.534 175.124 177.584 0.124 0.000 1.164 185 A CA -1.930 50.252 52.037 0.240 0.000 0.822 185 A CB 0.034 19.181 19.000 0.244 0.000 1.130 185 A HN 0.537 nan 8.150 nan 0.000 0.496 186 P HA 0.082 nan 4.420 nan 0.000 0.249 186 P C 0.678 178.008 177.300 0.049 0.000 1.737 186 P CA 0.116 63.250 63.100 0.057 0.000 1.128 186 P CB 0.070 31.796 31.700 0.042 0.000 1.942 187 L N 1.710 122.960 121.223 0.045 0.000 2.046 187 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 187 L C 2.463 179.340 176.870 0.011 0.000 1.077 187 L CA 1.913 56.772 54.840 0.032 0.000 0.747 187 L CB -0.810 41.264 42.059 0.025 0.000 0.896 187 L HN 0.194 nan 8.230 nan 0.000 0.432 188 A N -0.514 122.306 122.820 0.001 0.000 1.968 188 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 188 A C 2.103 179.682 177.584 -0.009 0.000 1.169 188 A CA 1.148 53.177 52.037 -0.013 0.000 0.638 188 A CB -0.264 18.723 19.000 -0.022 0.000 0.812 188 A HN 0.429 nan 8.150 nan 0.000 0.446 189 E N -0.435 119.764 120.200 -0.002 0.000 2.158 189 E HA -0.044 4.305 4.350 -0.002 0.000 0.191 189 E C 1.782 178.375 176.600 -0.012 0.000 0.982 189 E CA 0.725 57.121 56.400 -0.006 0.000 0.823 189 E CB -0.166 29.533 29.700 -0.001 0.000 0.766 189 E HN 0.690 nan 8.360 nan 0.000 0.468 190 I N 1.367 121.934 120.570 -0.005 0.000 2.286 190 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 190 I C 2.812 178.920 176.117 -0.015 0.000 1.104 190 I CA 1.108 62.394 61.300 -0.023 0.000 1.397 190 I CB -0.097 37.908 38.000 0.008 0.000 1.072 190 I HN 0.085 nan 8.210 nan 0.000 0.417 191 Q N 0.937 120.736 119.800 -0.002 0.000 2.224 191 Q HA -0.273 4.066 4.340 -0.002 0.000 0.203 191 Q C 2.183 178.185 176.000 0.002 0.000 0.970 191 Q CA 1.469 57.274 55.803 0.003 0.000 0.865 191 Q CB -0.120 28.615 28.738 -0.005 0.000 0.922 191 Q HN 0.542 nan 8.270 nan 0.000 0.445 192 Q N 0.328 120.124 119.800 -0.007 0.000 2.172 192 Q HA -0.117 4.222 4.340 -0.002 0.000 0.200 192 Q C 1.902 177.901 176.000 -0.003 0.000 0.964 192 Q CA 1.737 57.534 55.803 -0.010 0.000 0.855 192 Q CB 0.054 28.781 28.738 -0.017 0.000 0.918 192 Q HN 0.458 nan 8.270 nan 0.000 0.444 193 V N -2.291 117.627 119.914 0.007 0.000 2.719 193 V HA -0.069 4.050 4.120 -0.002 0.000 0.252 193 V C 2.035 178.192 176.094 0.106 0.000 1.065 193 V CA 1.622 63.951 62.300 0.049 0.000 1.086 193 V CB -1.009 30.838 31.823 0.041 0.000 0.700 193 V HN 0.208 nan 8.190 nan 0.000 0.467 194 T N 0.360 114.946 114.554 0.053 0.000 2.746 194 T HA -0.223 4.126 4.350 -0.002 0.000 0.267 194 T C 1.990 176.749 174.700 0.098 0.000 1.039 194 T CA 2.325 64.471 62.100 0.076 0.000 1.142 194 T CB -0.296 68.606 68.868 0.058 0.000 0.866 194 T HN 0.601 nan 8.240 nan 0.000 0.444 195 Q N 0.478 120.314 119.800 0.060 0.000 2.079 195 Q HA -0.129 4.210 4.340 -0.002 0.000 0.200 195 Q C 2.507 178.505 176.000 -0.003 0.000 0.974 195 Q CA 1.210 57.040 55.803 0.044 0.000 0.840 195 Q CB -0.162 28.588 28.738 0.020 0.000 0.898 195 Q HN 0.582 nan 8.270 nan 0.000 0.430 196 Q N 0.057 119.824 119.800 -0.055 0.000 2.181 196 Q HA -0.211 4.128 4.340 -0.002 0.000 0.205 196 Q C 0.822 176.631 176.000 -0.319 0.000 0.980 196 Q CA 1.230 56.916 55.803 -0.196 0.000 0.862 196 Q CB 0.083 28.670 28.738 -0.251 0.000 0.905 196 Q HN 0.536 nan 8.270 nan 0.000 0.429 197 H N 0.520 119.581 119.070 -0.014 0.000 2.519 197 H HA 0.135 4.690 4.556 -0.002 0.000 0.289 197 H C -0.096 175.219 175.328 -0.022 0.000 1.040 197 H CA 0.251 56.287 56.048 -0.021 0.000 1.165 197 H CB 0.332 30.077 29.762 -0.029 0.000 1.462 197 H HN 0.404 nan 8.280 nan 0.000 0.555 198 N N 0.504 119.234 118.700 0.051 0.000 2.725 198 N HA -0.133 4.606 4.740 -0.002 0.000 0.249 198 N C 0.778 176.304 175.510 0.027 0.000 1.103 198 N CA 0.921 53.988 53.050 0.029 0.000 0.707 198 N CB -1.417 37.061 38.487 -0.015 0.000 1.043 198 N HN 0.472 nan 8.380 nan 0.000 0.553 199 G N -1.482 107.372 108.800 0.091 0.000 2.580 199 G HA2 0.429 4.388 3.960 -0.002 0.000 0.278 199 G HA3 0.429 4.388 3.960 -0.002 0.000 0.278 199 G C -0.559 174.505 174.900 0.274 0.000 1.212 199 G CA -0.339 44.821 45.100 0.100 0.000 0.939 199 G HN 0.185 nan 8.290 nan 0.000 0.513 200 W N -0.818 120.481 121.300 -0.001 0.000 2.689 200 W HA 0.599 5.258 4.660 -0.002 0.000 0.340 200 W C -0.765 175.759 176.519 0.007 0.000 1.060 200 W CA -1.088 56.258 57.345 0.001 0.000 1.218 200 W CB 1.822 31.279 29.460 -0.006 0.000 1.410 200 W HN 0.317 nan 8.180 nan 0.000 0.528 201 L N 4.589 125.912 121.223 0.168 0.000 2.329 201 L HA 0.630 4.969 4.340 -0.002 0.000 0.279 201 L C -0.717 176.187 176.870 0.056 0.000 1.014 201 L CA -0.817 54.078 54.840 0.093 0.000 0.814 201 L CB 1.358 43.448 42.059 0.052 0.000 1.257 201 L HN 0.401 nan 8.230 nan 0.000 0.424 202 M N 5.845 125.480 119.600 0.059 0.000 2.134 202 M HA 0.550 5.029 4.480 -0.002 0.000 0.310 202 M C -1.905 174.398 176.300 0.005 0.000 0.966 202 M CA -0.557 54.756 55.300 0.022 0.000 0.922 202 M CB 1.398 34.016 32.600 0.030 0.000 1.537 202 M HN 0.409 nan 8.290 nan 0.000 0.424 203 V N 4.050 123.949 119.914 -0.025 0.000 2.417 203 V HA 0.354 4.473 4.120 -0.002 0.000 0.291 203 V C -0.618 175.421 176.094 -0.092 0.000 1.024 203 V CA -0.615 61.657 62.300 -0.046 0.000 0.861 203 V CB 1.816 33.621 31.823 -0.030 0.000 0.985 203 V HN 0.741 nan 8.190 nan 0.000 0.436 204 D N 3.304 123.634 120.400 -0.116 0.000 2.412 204 D HA 0.205 4.844 4.640 -0.002 0.000 0.224 204 D C -0.279 175.931 176.300 -0.151 0.000 1.093 204 D CA -0.214 53.695 54.000 -0.152 0.000 0.850 204 D CB 1.555 42.260 40.800 -0.159 0.000 1.046 204 D HN 0.553 nan 8.370 nan 0.000 0.507 205 D N 2.670 122.987 120.400 -0.138 0.000 2.738 205 D HA 0.280 4.919 4.640 -0.002 0.000 0.246 205 D C 1.422 177.666 176.300 -0.093 0.000 1.270 205 D CA -0.158 53.788 54.000 -0.090 0.000 0.833 205 D CB 0.249 41.017 40.800 -0.055 0.000 1.040 205 D HN 0.404 nan 8.370 nan 0.000 0.487 206 A N 0.008 122.717 122.820 -0.186 0.000 1.927 206 A HA -0.221 4.098 4.320 -0.002 0.000 0.220 206 A C 1.657 179.087 177.584 -0.256 0.000 1.185 206 A CA 1.377 53.224 52.037 -0.317 0.000 0.639 206 A CB -0.476 18.199 19.000 -0.542 0.000 0.820 206 A HN 0.473 nan 8.150 nan 0.000 0.451 207 H N -1.918 117.196 119.070 0.074 0.000 2.551 207 H HA 0.195 4.750 4.556 -0.002 0.000 0.271 207 H C 1.911 177.286 175.328 0.077 0.000 0.984 207 H CA 0.767 56.907 56.048 0.152 0.000 1.164 207 H CB 0.231 30.052 29.762 0.099 0.000 1.437 207 H HN 0.542 nan 8.280 nan 0.000 0.550 208 G N 0.009 108.891 108.800 0.137 0.000 2.781 208 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.208 208 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.208 208 G C 0.724 175.719 174.900 0.158 0.000 1.099 208 G CA -0.019 45.148 45.100 0.112 0.000 0.776 208 G HN 0.163 nan 8.290 nan 0.000 0.532 209 T N 0.724 115.393 114.554 0.191 0.000 2.829 209 T HA 0.402 4.751 4.350 -0.002 0.000 0.293 209 T C 1.593 176.575 174.700 0.470 0.000 0.970 209 T CA 1.566 63.855 62.100 0.316 0.000 1.168 209 T CB 0.068 69.129 68.868 0.321 0.000 0.911 209 T HN 1.149 nan 8.240 nan 0.000 0.535 210 G N 3.277 112.376 108.800 0.498 0.000 2.253 210 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.251 210 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.251 210 G C 0.839 175.855 174.900 0.194 0.000 0.998 210 G CA 0.416 45.708 45.100 0.321 0.000 0.621 210 G HN 0.754 nan 8.290 nan 0.000 0.524 211 V N 1.143 121.175 119.914 0.197 0.000 3.431 211 V HA 0.448 4.567 4.120 -0.002 0.000 0.253 211 V C 1.145 177.302 176.094 0.105 0.000 1.184 211 V CA 1.605 63.989 62.300 0.140 0.000 1.104 211 V CB -0.100 31.800 31.823 0.129 0.000 0.799 211 V HN 0.743 nan 8.190 nan 0.000 0.462 212 I N -3.426 117.211 120.570 0.112 0.000 3.279 212 I HA 0.927 5.096 4.170 -0.002 0.000 0.315 212 I C 0.143 176.325 176.117 0.108 0.000 1.187 212 I CA -0.587 60.771 61.300 0.096 0.000 0.953 212 I CB 1.724 39.773 38.000 0.082 0.000 1.279 212 I HN 0.197 nan 8.210 nan 0.000 0.465 213 G N 2.057 110.927 108.800 0.117 0.000 2.781 213 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.683 213 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.683 213 G C -0.654 174.315 174.900 0.114 0.000 1.390 213 G CA 0.076 45.270 45.100 0.157 0.000 0.850 213 G HN 1.305 nan 8.290 nan 0.000 0.557 214 E N 0.157 120.432 120.200 0.124 0.000 2.338 214 E HA 0.486 4.835 4.350 -0.002 0.000 0.272 214 E C 0.849 177.432 176.600 -0.028 0.000 1.029 214 E CA 0.414 56.852 56.400 0.064 0.000 0.872 214 E CB 0.274 30.056 29.700 0.136 0.000 1.015 214 E HN 0.795 nan 8.360 nan 0.000 0.417 215 Q N 2.327 122.154 119.800 0.046 0.000 2.494 215 Q HA -0.249 4.090 4.340 -0.002 0.000 0.266 215 Q C 0.609 176.786 176.000 0.296 0.000 1.053 215 Q CA 0.551 56.429 55.803 0.125 0.000 1.029 215 Q CB -1.954 26.868 28.738 0.140 0.000 1.423 215 Q HN 1.172 nan 8.270 nan 0.000 0.516 216 G N 0.149 109.060 108.800 0.184 0.000 2.321 216 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.287 216 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.287 216 G C 0.508 175.599 174.900 0.318 0.000 1.018 216 G CA 0.773 46.017 45.100 0.240 0.000 0.855 216 G HN 0.516 nan 8.290 nan 0.000 0.507 217 R N -0.151 120.340 120.500 -0.015 0.000 2.316 217 R HA 0.356 4.695 4.340 -0.002 0.000 0.202 217 R C 1.802 177.943 176.300 -0.265 0.000 1.029 217 R CA 0.925 56.707 56.100 -0.530 0.000 1.018 217 R CB -0.080 29.658 30.300 -0.937 0.000 0.888 217 R HN 1.501 nan 8.270 nan 0.000 0.471 218 G N -0.894 107.900 108.800 -0.009 0.000 2.549 218 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.404 218 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.404 218 G C 0.434 175.383 174.900 0.080 0.000 1.292 218 G CA -0.292 44.837 45.100 0.049 0.000 0.935 218 G HN 0.081 nan 8.290 nan 0.000 0.512 219 S N -0.947 114.790 115.700 0.061 0.000 2.383 219 S HA -0.193 4.276 4.470 -0.002 0.000 0.229 219 S C 2.405 177.043 174.600 0.063 0.000 1.030 219 S CA 2.178 60.412 58.200 0.057 0.000 1.002 219 S CB -0.525 62.691 63.200 0.027 0.000 0.829 219 S HN 0.814 nan 8.310 nan 0.000 0.467 220 C N 0.492 119.832 119.300 0.066 0.000 2.476 220 C HA -0.008 4.451 4.460 -0.002 0.000 0.278 220 C C 2.322 177.367 174.990 0.092 0.000 1.274 220 C CA -0.114 58.945 59.018 0.067 0.000 1.713 220 C CB -1.352 26.436 27.740 0.080 0.000 2.039 220 C HN 0.785 nan 8.230 nan 0.000 0.484 221 W N 1.390 122.654 121.300 -0.060 0.000 2.317 221 W HA -0.205 4.454 4.660 -0.002 0.000 0.318 221 W C 2.291 178.788 176.519 -0.038 0.000 1.227 221 W CA 1.680 58.986 57.345 -0.065 0.000 1.269 221 W CB -0.972 28.425 29.460 -0.105 0.000 1.155 221 W HN 0.282 nan 8.180 nan 0.000 0.484 222 L N 1.618 122.976 121.223 0.226 0.000 2.051 222 L HA -0.262 4.077 4.340 -0.002 0.000 0.214 222 L C 2.259 179.140 176.870 0.018 0.000 1.076 222 L CA 2.242 57.161 54.840 0.132 0.000 0.758 222 L CB -1.065 41.070 42.059 0.126 0.000 0.890 222 L HN 0.113 nan 8.230 nan 0.000 0.433 223 Q N -0.553 119.248 119.800 0.002 0.000 2.320 223 Q HA 0.038 4.377 4.340 -0.002 0.000 0.201 223 Q C -0.131 175.822 176.000 -0.078 0.000 0.910 223 Q CA -0.078 55.710 55.803 -0.025 0.000 0.946 223 Q CB 0.324 29.061 28.738 -0.001 0.000 1.062 223 Q HN 0.346 nan 8.270 nan 0.000 0.503 224 K N -0.659 119.650 120.400 -0.152 0.000 3.192 224 K HA -0.134 4.185 4.320 -0.002 0.000 0.278 224 K C -0.946 175.556 176.600 -0.163 0.000 1.164 224 K CA 0.367 56.524 56.287 -0.216 0.000 0.816 224 K CB -2.310 30.086 32.500 -0.173 0.000 1.256 224 K HN 0.056 nan 8.250 nan 0.000 0.497 225 V N 0.704 120.545 119.914 -0.122 0.000 2.680 225 V HA 0.392 4.511 4.120 -0.002 0.000 0.309 225 V C 0.183 176.231 176.094 -0.077 0.000 1.052 225 V CA -0.763 61.486 62.300 -0.085 0.000 0.908 225 V CB 2.297 34.096 31.823 -0.040 0.000 1.001 225 V HN 0.174 nan 8.190 nan 0.000 0.431 226 K N 5.415 125.759 120.400 -0.093 0.000 2.579 226 K HA 0.424 4.743 4.320 -0.002 0.000 0.225 226 K C -2.601 173.964 176.600 -0.057 0.000 0.992 226 K CA -1.662 54.564 56.287 -0.102 0.000 1.018 226 K CB 1.562 33.905 32.500 -0.262 0.000 1.249 226 K HN 0.461 nan 8.250 nan 0.000 0.489 227 P HA 0.023 nan 4.420 nan 0.000 0.268 227 P C -0.127 177.169 177.300 -0.007 0.000 1.208 227 P CA 0.084 63.192 63.100 0.013 0.000 0.777 227 P CB 0.920 32.643 31.700 0.039 0.000 0.875 228 E N 0.263 120.362 120.200 -0.169 0.000 2.268 228 E HA 0.004 4.353 4.350 -0.002 0.000 0.195 228 E C 0.126 176.628 176.600 -0.163 0.000 0.995 228 E CA 0.950 57.145 56.400 -0.341 0.000 0.836 228 E CB -0.237 28.852 29.700 -1.017 0.000 0.763 228 E HN 0.376 nan 8.360 nan 0.000 0.491 229 L N 0.771 121.943 121.223 -0.084 0.000 2.406 229 L HA 0.413 4.752 4.340 -0.002 0.000 0.272 229 L C -1.322 175.491 176.870 -0.095 0.000 0.980 229 L CA -0.916 53.874 54.840 -0.083 0.000 0.831 229 L CB 1.791 43.817 42.059 -0.055 0.000 1.253 229 L HN -0.030 nan 8.230 nan 0.000 0.406 230 L N 4.690 125.779 121.223 -0.223 0.000 2.356 230 L HA 0.706 5.044 4.340 -0.002 0.000 0.277 230 L C -0.984 175.737 176.870 -0.248 0.000 0.996 230 L CA -0.350 54.358 54.840 -0.222 0.000 0.822 230 L CB 1.929 43.831 42.059 -0.262 0.000 1.256 230 L HN 0.271 nan 8.230 nan 0.000 0.413 231 V N 5.663 125.455 119.914 -0.204 0.000 2.427 231 V HA 0.643 4.762 4.120 -0.002 0.000 0.286 231 V C -0.215 175.731 176.094 -0.247 0.000 1.034 231 V CA -0.475 61.682 62.300 -0.239 0.000 0.893 231 V CB 1.612 33.283 31.823 -0.253 0.000 0.982 231 V HN 0.674 nan 8.190 nan 0.000 0.452 232 V N 1.729 121.464 119.914 -0.298 0.000 2.680 232 V HA 0.862 4.981 4.120 -0.002 0.000 0.309 232 V C -0.406 175.274 176.094 -0.690 0.000 1.052 232 V CA -0.227 61.864 62.300 -0.348 0.000 0.908 232 V CB 1.902 33.623 31.823 -0.171 0.000 1.001 232 V HN 0.787 nan 8.190 nan 0.000 0.431 233 T N 3.191 117.342 114.554 -0.671 0.000 2.893 233 T HA 0.696 5.045 4.350 -0.002 0.000 0.291 233 T C -0.235 174.085 174.700 -0.634 0.000 1.028 233 T CA -0.310 61.325 62.100 -0.774 0.000 0.995 233 T CB 1.342 69.945 68.868 -0.442 0.000 1.051 233 T HN 0.609 nan 8.240 nan 0.000 0.470 234 F N 1.014 120.820 119.950 -0.240 0.000 2.682 234 F HA 0.308 4.834 4.527 -0.002 0.000 0.308 234 F C 2.190 177.959 175.800 -0.051 0.000 1.093 234 F CA -0.794 57.060 58.000 -0.243 0.000 1.244 234 F CB 0.720 39.534 39.000 -0.309 0.000 1.052 234 F HN 0.698 nan 8.300 nan 0.000 0.573 235 G N 0.271 109.100 108.800 0.049 0.000 2.985 235 G HA2 0.054 4.013 3.960 -0.002 0.000 0.209 235 G HA3 0.054 4.013 3.960 -0.002 0.000 0.209 235 G C 0.951 175.841 174.900 -0.016 0.000 1.165 235 G CA 0.235 45.350 45.100 0.024 0.000 0.776 235 G HN 0.209 nan 8.290 nan 0.000 0.541 236 K N -0.539 119.859 120.400 -0.004 0.000 4.447 236 K HA 0.411 4.730 4.320 -0.002 0.000 0.186 236 K C 2.425 179.021 176.600 -0.006 0.000 1.136 236 K CA 0.231 56.457 56.287 -0.101 0.000 1.893 236 K CB -0.673 31.778 32.500 -0.083 0.000 2.651 236 K HN -0.079 nan 8.250 nan 0.000 0.552 237 G N 0.699 109.608 108.800 0.181 0.000 2.503 237 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.221 237 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.221 237 G C 1.254 176.286 174.900 0.221 0.000 1.131 237 G CA 1.080 46.339 45.100 0.266 0.000 0.756 237 G HN 0.152 nan 8.290 nan 0.000 0.572 238 F N 0.944 120.954 119.950 0.100 0.000 2.293 238 F HA 0.195 4.721 4.527 -0.002 0.000 0.300 238 F C 2.337 178.131 175.800 -0.010 0.000 1.086 238 F CA 1.088 59.123 58.000 0.058 0.000 1.375 238 F CB -0.101 38.980 39.000 0.134 0.000 1.045 238 F HN 0.336 nan 8.300 nan 0.000 0.516 239 G N -0.507 108.385 108.800 0.154 0.000 2.132 239 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.234 239 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.234 239 G C 0.337 175.228 174.900 -0.016 0.000 0.989 239 G CA 0.244 45.352 45.100 0.014 0.000 0.676 239 G HN 0.281 nan 8.290 nan 0.000 0.522 240 V N -1.250 118.703 119.914 0.065 0.000 5.945 240 V HA 0.928 5.047 4.120 -0.002 0.000 0.105 240 V C 0.778 176.914 176.094 0.070 0.000 1.019 240 V CA 0.622 62.944 62.300 0.037 0.000 1.291 240 V CB 1.164 33.042 31.823 0.091 0.000 2.431 240 V HN 1.083 nan 8.190 nan 0.000 0.328 241 S N -1.733 114.054 115.700 0.145 0.000 2.586 241 S HA 0.585 5.054 4.470 -0.002 0.000 0.277 241 S C -0.554 174.182 174.600 0.227 0.000 1.131 241 S CA 0.679 58.965 58.200 0.144 0.000 0.848 241 S CB 1.026 64.299 63.200 0.122 0.000 1.091 241 S HN 2.328 nan 8.310 nan 0.000 0.453 242 G N 1.283 110.183 108.800 0.167 0.000 2.483 242 G HA2 0.538 4.496 3.960 -0.002 0.000 0.521 242 G HA3 0.538 4.496 3.960 -0.002 0.000 0.521 242 G C -0.401 174.475 174.900 -0.041 0.000 1.278 242 G CA -0.070 45.145 45.100 0.192 0.000 0.965 242 G HN 2.066 nan 8.290 nan 0.000 0.504 243 A N -1.558 121.178 122.820 -0.140 0.000 2.540 243 A HA 1.208 5.527 4.320 -0.002 0.000 0.291 243 A C -0.225 177.223 177.584 -0.226 0.000 1.083 243 A CA 0.733 52.378 52.037 -0.653 0.000 0.650 243 A CB 0.741 19.508 19.000 -0.388 0.000 1.292 243 A HN 2.823 nan 8.150 nan 0.000 0.435 244 A N -0.639 121.991 122.820 -0.317 0.000 2.606 244 A HA 0.724 5.042 4.320 -0.002 0.000 0.293 244 A C -1.508 176.040 177.584 -0.059 0.000 1.082 244 A CA -0.388 51.673 52.037 0.040 0.000 0.685 244 A CB 1.299 20.403 19.000 0.175 0.000 1.284 244 A HN 1.698 nan 8.150 nan 0.000 0.408 245 V N 2.624 122.568 119.914 0.051 0.000 2.347 245 V HA 0.377 4.496 4.120 -0.002 0.000 0.280 245 V C -0.494 175.552 176.094 -0.079 0.000 1.021 245 V CA -0.562 61.711 62.300 -0.046 0.000 0.847 245 V CB 1.126 32.966 31.823 0.029 0.000 0.990 245 V HN 0.684 nan 8.190 nan 0.000 0.444 246 L N 5.349 126.413 121.223 -0.264 0.000 2.289 246 L HA 0.755 5.094 4.340 -0.002 0.000 0.285 246 L C 0.075 176.671 176.870 -0.456 0.000 1.049 246 L CA 0.183 54.734 54.840 -0.481 0.000 0.804 246 L CB 1.058 42.545 42.059 -0.954 0.000 1.195 246 L HN 1.072 nan 8.230 nan 0.000 0.428 247 C N 0.333 119.562 119.300 -0.118 0.000 3.211 247 C HA 0.536 4.995 4.460 -0.002 0.000 0.350 247 C C 0.393 175.484 174.990 0.168 0.000 1.413 247 C CA -0.804 58.261 59.018 0.077 0.000 1.203 247 C CB 1.174 28.921 27.740 0.011 0.000 1.506 247 C HN 0.842 nan 8.230 nan 0.000 0.448 248 S N 0.955 116.707 115.700 0.087 0.000 2.617 248 S HA 0.414 4.882 4.470 -0.002 0.000 0.259 248 S C 0.865 175.515 174.600 0.083 0.000 1.301 248 S CA 0.545 58.786 58.200 0.069 0.000 0.984 248 S CB 0.849 64.054 63.200 0.008 0.000 0.954 248 S HN 1.040 nan 8.310 nan 0.000 0.572 249 S N 0.753 116.499 115.700 0.076 0.000 2.383 249 S HA -0.079 4.390 4.470 -0.002 0.000 0.227 249 S C 2.198 176.855 174.600 0.095 0.000 1.026 249 S CA 1.532 59.779 58.200 0.079 0.000 0.981 249 S CB -0.946 62.293 63.200 0.064 0.000 0.818 249 S HN 0.960 nan 8.310 nan 0.000 0.472 250 T N -0.015 114.602 114.554 0.105 0.000 2.812 250 T HA 0.032 4.381 4.350 -0.002 0.000 0.264 250 T C 1.792 176.608 174.700 0.193 0.000 1.042 250 T CA 1.027 63.211 62.100 0.140 0.000 1.140 250 T CB -0.707 68.245 68.868 0.141 0.000 0.870 250 T HN 0.172 nan 8.240 nan 0.000 0.445 251 V N 2.295 122.310 119.914 0.169 0.000 2.407 251 V HA -0.060 4.059 4.120 -0.002 0.000 0.248 251 V C 3.257 179.499 176.094 0.247 0.000 1.055 251 V CA 1.494 63.924 62.300 0.217 0.000 1.049 251 V CB -1.455 30.447 31.823 0.131 0.000 0.662 251 V HN 0.679 nan 8.190 nan 0.000 0.455 252 A N 0.118 123.038 122.820 0.166 0.000 1.883 252 A HA -0.294 4.025 4.320 -0.002 0.000 0.217 252 A C 2.005 179.671 177.584 0.137 0.000 1.186 252 A CA 2.261 54.381 52.037 0.139 0.000 0.624 252 A CB -0.706 18.351 19.000 0.094 0.000 0.822 252 A HN 0.533 nan 8.150 nan 0.000 0.444 253 D N -1.843 118.639 120.400 0.136 0.000 2.117 253 D HA -0.160 4.479 4.640 -0.002 0.000 0.197 253 D C 1.688 178.076 176.300 0.148 0.000 0.987 253 D CA 1.559 55.621 54.000 0.103 0.000 0.829 253 D CB -0.513 40.347 40.800 0.101 0.000 0.961 253 D HN 0.615 nan 8.370 nan 0.000 0.460 254 Y N 1.227 121.613 120.300 0.144 0.000 2.165 254 Y HA -0.179 4.370 4.550 -0.001 0.000 0.286 254 Y C 2.173 178.233 175.900 0.267 0.000 1.155 254 Y CA 1.405 59.662 58.100 0.263 0.000 1.164 254 Y CB -0.289 38.346 38.460 0.292 0.000 0.978 254 Y HN -0.066 nan 8.280 nan 0.000 0.513 255 L N -0.652 120.760 121.223 0.316 0.000 2.156 255 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 255 L C 2.324 179.259 176.870 0.108 0.000 1.095 255 L CA 0.813 55.799 54.840 0.244 0.000 0.770 255 L CB -0.486 41.746 42.059 0.288 0.000 0.914 255 L HN 0.287 nan 8.230 nan 0.000 0.439 256 L N -0.658 120.598 121.223 0.055 0.000 2.191 256 L HA -0.185 4.154 4.340 -0.002 0.000 0.212 256 L C 2.642 179.486 176.870 -0.044 0.000 1.103 256 L CA 0.769 55.630 54.840 0.034 0.000 0.769 256 L CB -0.310 41.731 42.059 -0.031 0.000 0.908 256 L HN 0.390 nan 8.230 nan 0.000 0.438 257 Q N -1.020 118.614 119.800 -0.276 0.000 2.165 257 Q HA 0.016 4.355 4.340 -0.002 0.000 0.197 257 Q C 1.822 177.410 176.000 -0.686 0.000 0.952 257 Q CA 1.390 56.808 55.803 -0.643 0.000 0.848 257 Q CB 0.015 28.026 28.738 -1.211 0.000 0.931 257 Q HN 0.490 nan 8.270 nan 0.000 0.470 258 F N -0.193 119.654 119.950 -0.171 0.000 2.724 258 F HA 0.391 4.917 4.527 -0.002 0.000 0.306 258 F C 0.744 176.523 175.800 -0.035 0.000 1.100 258 F CA -0.362 57.544 58.000 -0.157 0.000 1.255 258 F CB 0.625 39.391 39.000 -0.390 0.000 1.072 258 F HN -0.200 nan 8.300 nan 0.000 0.589 259 A N 1.215 124.120 122.820 0.141 0.000 2.506 259 A HA 0.296 4.615 4.320 -0.002 0.000 0.320 259 A C 1.227 178.915 177.584 0.174 0.000 1.424 259 A CA -0.470 51.689 52.037 0.204 0.000 1.044 259 A CB -0.035 19.142 19.000 0.296 0.000 1.140 259 A HN 0.304 nan 8.150 nan 0.000 0.538 260 R N 0.586 121.214 120.500 0.214 0.000 2.119 260 R HA -0.184 4.155 4.340 -0.002 0.000 0.246 260 R C 1.282 177.732 176.300 0.251 0.000 1.146 260 R CA 1.723 58.002 56.100 0.298 0.000 0.962 260 R CB -0.308 30.120 30.300 0.213 0.000 0.863 260 R HN 0.857 nan 8.270 nan 0.000 0.442 261 H N 0.474 119.658 119.070 0.190 0.000 2.492 261 H HA -0.066 4.489 4.556 -0.001 0.000 0.296 261 H C 1.928 177.309 175.328 0.088 0.000 1.095 261 H CA 1.110 57.271 56.048 0.189 0.000 1.281 261 H CB 0.115 30.048 29.762 0.285 0.000 1.374 261 H HN 0.190 nan 8.280 nan 0.000 0.545 262 L N -0.452 120.839 121.223 0.114 0.000 2.298 262 L HA -0.007 4.332 4.340 -0.002 0.000 0.209 262 L C 1.988 178.671 176.870 -0.312 0.000 1.084 262 L CA 0.449 55.177 54.840 -0.187 0.000 0.816 262 L CB 0.126 42.040 42.059 -0.241 0.000 0.967 262 L HN 0.151 nan 8.230 nan 0.000 0.460 263 I N -1.918 118.393 120.570 -0.433 0.000 2.585 263 I HA -0.204 3.965 4.170 -0.002 0.000 0.254 263 I C 0.928 176.606 176.117 -0.732 0.000 1.129 263 I CA 0.969 61.717 61.300 -0.920 0.000 1.455 263 I CB 0.093 37.404 38.000 -1.149 0.000 1.111 263 I HN 0.104 nan 8.210 nan 0.000 0.433 264 Y N -0.048 120.163 120.300 -0.147 0.000 2.681 264 Y HA 0.365 4.914 4.550 -0.002 0.000 0.267 264 Y C 0.642 176.511 175.900 -0.052 0.000 1.166 264 Y CA -0.318 57.727 58.100 -0.092 0.000 1.209 264 Y CB 0.749 39.160 38.460 -0.082 0.000 1.161 264 Y HN -0.112 nan 8.280 nan 0.000 0.534 265 S N -0.108 115.615 115.700 0.038 0.000 2.538 265 S HA 0.366 4.835 4.470 -0.002 0.000 0.288 265 S C -0.198 174.410 174.600 0.013 0.000 1.108 265 S CA -0.579 57.657 58.200 0.059 0.000 0.971 265 S CB 0.851 64.132 63.200 0.136 0.000 1.041 265 S HN 0.116 nan 8.310 nan 0.000 0.483 266 T N 3.954 118.522 114.554 0.024 0.000 2.905 266 T HA 0.130 4.479 4.350 -0.002 0.000 0.299 266 T C 0.685 175.381 174.700 -0.007 0.000 1.024 266 T CA 0.256 62.363 62.100 0.012 0.000 1.151 266 T CB -0.029 68.853 68.868 0.024 0.000 0.987 266 T HN 0.785 nan 8.240 nan 0.000 0.535 267 S N 4.428 120.112 115.700 -0.028 0.000 2.600 267 S HA 0.363 4.832 4.470 -0.002 0.000 0.265 267 S C 0.619 175.202 174.600 -0.029 0.000 1.325 267 S CA -1.162 56.979 58.200 -0.100 0.000 1.002 267 S CB 0.174 63.262 63.200 -0.187 0.000 0.921 267 S HN 0.792 nan 8.310 nan 0.000 0.554 268 M N -0.791 118.785 119.600 -0.040 0.000 2.240 268 M HA 0.352 4.831 4.480 -0.002 0.000 0.317 268 M C -2.749 173.636 176.300 0.141 0.000 1.087 268 M CA -1.356 53.987 55.300 0.072 0.000 1.176 268 M CB -0.962 31.694 32.600 0.093 0.000 1.439 268 M HN 0.223 nan 8.290 nan 0.000 0.452 269 P HA 0.132 nan 4.420 nan 0.000 0.264 269 P C -2.167 175.063 177.300 -0.116 0.000 1.193 269 P CA -0.732 62.337 63.100 -0.052 0.000 0.763 269 P CB 0.020 31.636 31.700 -0.139 0.000 0.810 270 P HA -0.275 nan 4.420 nan 0.000 0.217 270 P C 1.179 178.233 177.300 -0.410 0.000 1.151 270 P CA 1.984 64.740 63.100 -0.574 0.000 0.849 270 P CB -0.283 30.932 31.700 -0.809 0.000 0.787 271 A N -0.495 122.146 122.820 -0.297 0.000 2.015 271 A HA -0.244 4.075 4.320 -0.002 0.000 0.219 271 A C 2.360 179.765 177.584 -0.298 0.000 1.163 271 A CA 1.562 53.425 52.037 -0.290 0.000 0.646 271 A CB -1.232 17.512 19.000 -0.427 0.000 0.806 271 A HN 0.237 nan 8.150 nan 0.000 0.448 272 Q N -0.394 119.236 119.800 -0.283 0.000 2.079 272 Q HA -0.080 4.259 4.340 -0.002 0.000 0.200 272 Q C 2.115 178.135 176.000 0.034 0.000 0.974 272 Q CA 1.429 57.212 55.803 -0.032 0.000 0.840 272 Q CB -0.337 28.436 28.738 0.058 0.000 0.898 272 Q HN 0.572 nan 8.270 nan 0.000 0.430 273 A N 0.521 123.310 122.820 -0.051 0.000 1.969 273 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 273 A C 2.035 179.560 177.584 -0.099 0.000 1.169 273 A CA 1.231 53.228 52.037 -0.065 0.000 0.635 273 A CB -0.415 18.529 19.000 -0.094 0.000 0.810 273 A HN 0.408 nan 8.150 nan 0.000 0.445 274 Q N -0.485 119.247 119.800 -0.114 0.000 2.084 274 Q HA -0.117 4.222 4.340 -0.002 0.000 0.202 274 Q C 2.449 178.447 176.000 -0.003 0.000 0.978 274 Q CA 1.558 57.324 55.803 -0.062 0.000 0.844 274 Q CB -0.677 28.048 28.738 -0.023 0.000 0.898 274 Q HN 0.658 nan 8.270 nan 0.000 0.426 275 A N 0.744 123.605 122.820 0.068 0.000 1.940 275 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 275 A C 2.239 179.841 177.584 0.030 0.000 1.176 275 A CA 1.110 53.224 52.037 0.127 0.000 0.631 275 A CB -0.649 18.556 19.000 0.342 0.000 0.814 275 A HN 0.307 nan 8.150 nan 0.000 0.446 276 L N -1.268 119.944 121.223 -0.018 0.000 2.044 276 L HA -0.156 4.183 4.340 -0.002 0.000 0.205 276 L C 2.847 179.649 176.870 -0.114 0.000 1.075 276 L CA 1.340 56.116 54.840 -0.106 0.000 0.747 276 L CB -0.481 41.399 42.059 -0.298 0.000 0.903 276 L HN 0.334 nan 8.230 nan 0.000 0.435 277 R N 0.103 120.535 120.500 -0.114 0.000 2.096 277 R HA -0.201 4.138 4.340 -0.002 0.000 0.240 277 R C 2.410 178.628 176.300 -0.138 0.000 1.139 277 R CA 1.530 57.559 56.100 -0.119 0.000 0.952 277 R CB -0.653 29.591 30.300 -0.094 0.000 0.854 277 R HN 0.374 nan 8.270 nan 0.000 0.436 278 A N 0.329 123.082 122.820 -0.110 0.000 1.902 278 A HA -0.199 4.119 4.320 -0.002 0.000 0.217 278 A C 2.218 179.671 177.584 -0.218 0.000 1.181 278 A CA 1.852 53.809 52.037 -0.134 0.000 0.623 278 A CB -0.644 18.308 19.000 -0.080 0.000 0.818 278 A HN 0.326 nan 8.150 nan 0.000 0.443 279 S N -0.665 114.911 115.700 -0.205 0.000 2.356 279 S HA -0.121 4.348 4.470 -0.002 0.000 0.223 279 S C 1.950 176.260 174.600 -0.483 0.000 1.032 279 S CA 1.356 59.375 58.200 -0.302 0.000 1.005 279 S CB -0.462 62.631 63.200 -0.178 0.000 0.867 279 S HN 0.507 nan 8.310 nan 0.000 0.449 280 L N 1.024 121.978 121.223 -0.448 0.000 1.990 280 L HA -0.177 4.162 4.340 -0.002 0.000 0.213 280 L C 2.796 179.358 176.870 -0.514 0.000 1.072 280 L CA 1.792 56.279 54.840 -0.590 0.000 0.755 280 L CB -1.038 40.782 42.059 -0.397 0.000 0.889 280 L HN 0.487 nan 8.230 nan 0.000 0.432 281 A N -0.657 121.954 122.820 -0.348 0.000 1.903 281 A HA -0.232 4.087 4.320 -0.002 0.000 0.219 281 A C 2.195 179.609 177.584 -0.283 0.000 1.191 281 A CA 2.308 54.181 52.037 -0.274 0.000 0.638 281 A CB -1.024 17.857 19.000 -0.197 0.000 0.823 281 A HN 0.337 nan 8.150 nan 0.000 0.451 282 V N -0.018 119.697 119.914 -0.331 0.000 2.343 282 V HA -0.265 3.854 4.120 -0.002 0.000 0.247 282 V C 2.414 178.341 176.094 -0.278 0.000 1.051 282 V CA 2.042 64.154 62.300 -0.314 0.000 1.036 282 V CB -0.673 30.886 31.823 -0.440 0.000 0.654 282 V HN 0.581 nan 8.190 nan 0.000 0.451 283 I N -0.220 120.120 120.570 -0.383 0.000 2.361 283 I HA -0.221 3.948 4.170 -0.002 0.000 0.251 283 I C 2.410 178.372 176.117 -0.260 0.000 1.133 283 I CA 1.512 62.600 61.300 -0.353 0.000 1.413 283 I CB -0.293 37.365 38.000 -0.571 0.000 1.073 283 I HN 0.253 nan 8.210 nan 0.000 0.424 284 R N 0.237 120.547 120.500 -0.316 0.000 2.310 284 R HA 0.082 4.421 4.340 -0.002 0.000 0.202 284 R C 1.050 177.279 176.300 -0.117 0.000 0.933 284 R CA 0.084 56.061 56.100 -0.204 0.000 1.054 284 R CB -0.055 30.084 30.300 -0.269 0.000 0.985 284 R HN 0.336 nan 8.270 nan 0.000 0.489 285 S N -0.135 115.491 115.700 -0.123 0.000 2.681 285 S HA 0.085 4.554 4.470 -0.002 0.000 0.270 285 S C 0.666 175.240 174.600 -0.042 0.000 1.209 285 S CA -0.807 57.346 58.200 -0.079 0.000 0.988 285 S CB 1.453 64.601 63.200 -0.088 0.000 1.006 285 S HN -0.066 nan 8.310 nan 0.000 0.558 286 D N 0.671 121.057 120.400 -0.022 0.000 2.149 286 D HA -0.132 4.507 4.640 -0.002 0.000 0.198 286 D C 1.674 177.975 176.300 0.000 0.000 0.990 286 D CA 1.521 55.519 54.000 -0.004 0.000 0.839 286 D CB -0.324 40.478 40.800 0.003 0.000 0.948 286 D HN 0.852 nan 8.370 nan 0.000 0.460 287 E N 0.395 120.593 120.200 -0.003 0.000 2.110 287 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 287 E C 2.135 178.735 176.600 0.000 0.000 0.988 287 E CA 1.115 57.523 56.400 0.012 0.000 0.804 287 E CB -0.206 29.516 29.700 0.037 0.000 0.745 287 E HN 0.249 nan 8.360 nan 0.000 0.458 288 G N 1.116 109.896 108.800 -0.034 0.000 2.476 288 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.218 288 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.218 288 G C 1.188 176.087 174.900 -0.002 0.000 1.164 288 G CA 1.208 46.283 45.100 -0.042 0.000 0.768 288 G HN 0.274 nan 8.290 nan 0.000 0.560 289 D N 1.028 121.433 120.400 0.008 0.000 2.097 289 D HA -0.022 4.617 4.640 -0.002 0.000 0.197 289 D C 2.857 179.176 176.300 0.032 0.000 0.984 289 D CA 1.242 55.258 54.000 0.026 0.000 0.826 289 D CB -0.663 40.153 40.800 0.027 0.000 0.973 289 D HN 0.305 nan 8.370 nan 0.000 0.460 290 A N 1.306 124.143 122.820 0.029 0.000 1.892 290 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 290 A C 2.200 179.810 177.584 0.043 0.000 1.188 290 A CA 1.605 53.664 52.037 0.035 0.000 0.631 290 A CB -0.559 18.461 19.000 0.033 0.000 0.822 290 A HN 0.132 nan 8.150 nan 0.000 0.447 291 R N -0.976 119.550 120.500 0.043 0.000 2.096 291 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 291 R C 2.483 178.819 176.300 0.061 0.000 1.127 291 R CA 1.542 57.674 56.100 0.054 0.000 0.968 291 R CB -0.271 30.058 30.300 0.048 0.000 0.861 291 R HN 0.508 nan 8.270 nan 0.000 0.440 292 R N 0.081 120.614 120.500 0.055 0.000 2.092 292 R HA -0.091 4.248 4.340 -0.002 0.000 0.231 292 R C 2.176 178.513 176.300 0.061 0.000 1.119 292 R CA 0.851 56.988 56.100 0.062 0.000 0.970 292 R CB -0.063 30.273 30.300 0.060 0.000 0.864 292 R HN 0.110 nan 8.270 nan 0.000 0.440 293 E N 1.109 121.342 120.200 0.055 0.000 2.046 293 E HA -0.148 4.201 4.350 -0.002 0.000 0.190 293 E C 1.756 178.390 176.600 0.058 0.000 0.982 293 E CA 1.114 57.546 56.400 0.053 0.000 0.800 293 E CB 0.041 29.769 29.700 0.047 0.000 0.756 293 E HN 0.108 nan 8.360 nan 0.000 0.449 294 K N 0.461 120.898 120.400 0.060 0.000 2.032 294 K HA -0.171 4.148 4.320 -0.002 0.000 0.209 294 K C 2.263 178.910 176.600 0.078 0.000 1.048 294 K CA 1.051 57.379 56.287 0.067 0.000 0.927 294 K CB -0.310 32.231 32.500 0.069 0.000 0.712 294 K HN 0.090 nan 8.250 nan 0.000 0.441 295 L N 1.273 122.546 121.223 0.083 0.000 2.012 295 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 295 L C 2.237 179.152 176.870 0.075 0.000 1.073 295 L CA 2.242 57.136 54.840 0.090 0.000 0.748 295 L CB -0.956 41.161 42.059 0.096 0.000 0.891 295 L HN 0.211 nan 8.230 nan 0.000 0.431 296 A N -0.617 122.242 122.820 0.065 0.000 1.933 296 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 296 A C 2.461 180.083 177.584 0.063 0.000 1.175 296 A CA 1.876 53.949 52.037 0.059 0.000 0.628 296 A CB -1.138 17.894 19.000 0.054 0.000 0.814 296 A HN 0.608 nan 8.150 nan 0.000 0.444 297 A N -0.116 122.742 122.820 0.064 0.000 1.877 297 A HA -0.063 4.256 4.320 -0.002 0.000 0.216 297 A C 2.174 179.803 177.584 0.074 0.000 1.186 297 A CA 1.532 53.608 52.037 0.064 0.000 0.620 297 A CB -0.639 18.397 19.000 0.061 0.000 0.822 297 A HN 0.479 nan 8.150 nan 0.000 0.443 298 L N -0.630 120.643 121.223 0.084 0.000 2.017 298 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 298 L C 2.524 179.462 176.870 0.112 0.000 1.073 298 L CA 1.355 56.253 54.840 0.096 0.000 0.745 298 L CB -0.608 41.511 42.059 0.100 0.000 0.894 298 L HN 0.376 nan 8.230 nan 0.000 0.432 299 I N -0.388 120.243 120.570 0.101 0.000 2.118 299 I HA -0.334 3.835 4.170 -0.002 0.000 0.241 299 I C 2.550 178.751 176.117 0.141 0.000 1.070 299 I CA 1.791 63.166 61.300 0.125 0.000 1.327 299 I CB -0.606 37.445 38.000 0.084 0.000 1.034 299 I HN 0.279 nan 8.210 nan 0.000 0.405 300 T N 0.099 114.709 114.554 0.093 0.000 2.699 300 T HA -0.275 4.074 4.350 -0.002 0.000 0.268 300 T C 2.004 176.740 174.700 0.061 0.000 1.036 300 T CA 1.641 63.781 62.100 0.067 0.000 1.147 300 T CB -0.328 68.571 68.868 0.052 0.000 0.862 300 T HN 0.329 nan 8.240 nan 0.000 0.446 301 R N -0.405 120.146 120.500 0.084 0.000 2.062 301 R HA -0.033 4.306 4.340 -0.002 0.000 0.229 301 R C 2.278 178.624 176.300 0.077 0.000 1.128 301 R CA 1.243 57.387 56.100 0.075 0.000 0.960 301 R CB -0.426 29.926 30.300 0.088 0.000 0.855 301 R HN 0.411 nan 8.270 nan 0.000 0.432 302 F N 1.425 121.365 119.950 -0.018 0.000 2.102 302 F HA -0.140 4.386 4.527 -0.002 0.000 0.298 302 F C 2.276 178.057 175.800 -0.031 0.000 1.105 302 F CA 1.597 59.570 58.000 -0.046 0.000 1.239 302 F CB -0.201 38.752 39.000 -0.080 0.000 0.991 302 F HN -0.094 nan 8.300 nan 0.000 0.474 303 R N 0.100 120.526 120.500 -0.123 0.000 2.083 303 R HA -0.145 4.194 4.340 -0.002 0.000 0.237 303 R C 2.476 178.662 176.300 -0.189 0.000 1.137 303 R CA 1.365 57.352 56.100 -0.189 0.000 0.951 303 R CB -0.880 29.420 30.300 0.000 0.000 0.851 303 R HN 0.421 nan 8.270 nan 0.000 0.434 304 A N 0.232 122.992 122.820 -0.101 0.000 1.972 304 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 304 A C 2.269 179.788 177.584 -0.109 0.000 1.169 304 A CA 1.771 53.761 52.037 -0.078 0.000 0.635 304 A CB -0.923 18.057 19.000 -0.032 0.000 0.810 304 A HN 0.514 nan 8.150 nan 0.000 0.446 305 G N -1.182 107.522 108.800 -0.160 0.000 2.421 305 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.217 305 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.217 305 G C 1.344 176.134 174.900 -0.183 0.000 1.143 305 G CA 0.973 46.000 45.100 -0.122 0.000 0.784 305 G HN 0.319 nan 8.290 nan 0.000 0.541 306 V N 0.450 120.146 119.914 -0.363 0.000 3.380 306 V HA -0.099 4.019 4.120 -0.002 0.000 0.268 306 V C 2.679 178.671 176.094 -0.170 0.000 1.168 306 V CA 1.261 63.361 62.300 -0.333 0.000 1.156 306 V CB -0.115 31.412 31.823 -0.494 0.000 0.785 306 V HN 0.479 nan 8.190 nan 0.000 0.487 307 Q N -0.200 119.526 119.800 -0.123 0.000 2.050 307 Q HA -0.190 4.148 4.340 -0.002 0.000 0.202 307 Q C 1.391 177.359 176.000 -0.053 0.000 0.980 307 Q CA 1.627 57.385 55.803 -0.075 0.000 0.840 307 Q CB -0.234 28.470 28.738 -0.056 0.000 0.898 307 Q HN 0.651 nan 8.270 nan 0.000 0.424 308 D N 0.211 120.604 120.400 -0.012 0.000 2.358 308 D HA 0.028 4.667 4.640 -0.002 0.000 0.241 308 D C 0.196 176.517 176.300 0.036 0.000 1.094 308 D CA 0.611 54.627 54.000 0.027 0.000 0.907 308 D CB 0.060 40.901 40.800 0.069 0.000 0.893 308 D HN 0.185 nan 8.370 nan 0.000 0.528 309 L N 1.281 122.452 121.223 -0.086 0.000 2.342 309 L HA 0.289 4.628 4.340 -0.002 0.000 0.271 309 L C -1.948 174.694 176.870 -0.380 0.000 1.008 309 L CA -1.939 52.727 54.840 -0.290 0.000 0.818 309 L CB 2.610 44.443 42.059 -0.378 0.000 1.296 309 L HN -0.279 nan 8.230 nan 0.000 0.427 310 P HA 0.201 nan 4.420 nan 0.000 0.220 310 P C -0.852 176.170 177.300 -0.464 0.000 1.778 310 P CA 0.388 63.199 63.100 -0.482 0.000 0.912 310 P CB -0.334 31.110 31.700 -0.427 0.000 1.861 311 F N -0.773 119.152 119.950 -0.042 0.000 2.953 311 F HA 0.425 4.952 4.527 -0.002 0.000 0.360 311 F C 0.782 176.562 175.800 -0.032 0.000 1.249 311 F CA -1.176 56.801 58.000 -0.038 0.000 1.063 311 F CB 0.670 39.642 39.000 -0.047 0.000 1.500 311 F HN -0.334 nan 8.300 nan 0.000 0.517 312 T N 0.996 115.680 114.554 0.216 0.000 2.762 312 T HA 0.318 4.667 4.350 -0.002 0.000 0.303 312 T C -0.472 174.278 174.700 0.083 0.000 0.977 312 T CA -0.493 61.668 62.100 0.101 0.000 0.961 312 T CB 0.914 69.819 68.868 0.062 0.000 0.944 312 T HN 0.358 nan 8.240 nan 0.000 0.481 313 L N 4.028 125.283 121.223 0.052 0.000 2.955 313 L HA 0.471 4.810 4.340 -0.002 0.000 0.238 313 L C 1.252 178.150 176.870 0.047 0.000 1.359 313 L CA -0.749 54.114 54.840 0.039 0.000 1.214 313 L CB -1.622 40.437 42.059 0.001 0.000 1.600 313 L HN 0.908 nan 8.230 nan 0.000 0.442 314 A N 0.741 123.591 122.820 0.051 0.000 2.554 314 A HA -0.213 4.106 4.320 -0.002 0.000 0.303 314 A C 0.844 178.457 177.584 0.049 0.000 1.416 314 A CA 0.500 52.562 52.037 0.042 0.000 1.186 314 A CB -1.100 17.921 19.000 0.035 0.000 0.839 314 A HN 0.631 nan 8.150 nan 0.000 0.506 315 D N 1.438 121.864 120.400 0.042 0.000 2.999 315 D HA -0.020 4.618 4.640 -0.002 0.000 0.276 315 D C -0.015 176.318 176.300 0.054 0.000 1.481 315 D CA 1.307 55.334 54.000 0.044 0.000 1.095 315 D CB 0.060 40.882 40.800 0.037 0.000 1.165 315 D HN 0.479 nan 8.370 nan 0.000 0.599 316 S N 2.970 118.707 115.700 0.061 0.000 2.557 316 S HA 0.285 4.754 4.470 -0.002 0.000 0.291 316 S C 0.473 175.109 174.600 0.060 0.000 1.116 316 S CA -0.848 57.389 58.200 0.060 0.000 0.992 316 S CB 1.419 64.651 63.200 0.054 0.000 1.028 316 S HN 0.514 nan 8.310 nan 0.000 0.484 317 C N 3.374 122.704 119.300 0.051 0.000 2.791 317 C HA 0.365 4.824 4.460 -0.002 0.000 0.270 317 C C 1.441 176.449 174.990 0.030 0.000 1.257 317 C CA 0.119 59.165 59.018 0.046 0.000 1.699 317 C CB -1.909 25.858 27.740 0.045 0.000 1.904 317 C HN 0.858 nan 8.230 nan 0.000 0.603 318 S N 0.496 116.203 115.700 0.011 0.000 2.719 318 S HA 0.642 5.111 4.470 -0.002 0.000 0.285 318 S C 1.103 175.659 174.600 -0.073 0.000 1.137 318 S CA 0.275 58.451 58.200 -0.040 0.000 1.012 318 S CB 1.057 64.220 63.200 -0.061 0.000 1.134 318 S HN 0.295 nan 8.310 nan 0.000 0.544 319 A N -0.174 122.537 122.820 -0.182 0.000 2.178 319 A HA 0.230 4.549 4.320 -0.002 0.000 0.218 319 A C 0.823 178.344 177.584 -0.104 0.000 1.157 319 A CA 0.498 52.432 52.037 -0.172 0.000 0.689 319 A CB -0.980 17.802 19.000 -0.364 0.000 0.787 319 A HN 0.722 nan 8.150 nan 0.000 0.465 320 I N 1.229 121.730 120.570 -0.116 0.000 2.312 320 I HA 0.143 4.312 4.170 -0.002 0.000 0.291 320 I C -0.484 175.620 176.117 -0.022 0.000 1.031 320 I CA -0.122 61.153 61.300 -0.043 0.000 1.293 320 I CB 1.003 38.967 38.000 -0.060 0.000 1.403 320 I HN 0.208 nan 8.210 nan 0.000 0.484 321 Q N 8.134 127.915 119.800 -0.031 0.000 2.464 321 Q HA 0.400 4.739 4.340 -0.002 0.000 0.256 321 Q C -2.524 173.482 176.000 0.009 0.000 1.020 321 Q CA -1.771 54.036 55.803 0.006 0.000 0.716 321 Q CB 2.002 30.736 28.738 -0.007 0.000 1.230 321 Q HN 0.302 nan 8.270 nan 0.000 0.494 322 P HA 0.400 nan 4.420 nan 0.000 0.277 322 P C -0.474 176.832 177.300 0.010 0.000 1.271 322 P CA -0.509 62.594 63.100 0.004 0.000 0.795 322 P CB 1.028 32.728 31.700 0.001 0.000 1.101 323 L N 0.530 121.741 121.223 -0.020 0.000 2.666 323 L HA 0.364 4.703 4.340 -0.002 0.000 0.258 323 L C 0.168 177.006 176.870 -0.053 0.000 0.991 323 L CA -0.513 54.301 54.840 -0.043 0.000 0.916 323 L CB 1.113 43.109 42.059 -0.105 0.000 1.199 323 L HN 0.385 nan 8.230 nan 0.000 0.439 324 I N 1.856 122.407 120.570 -0.031 0.000 3.246 324 I HA 0.058 4.227 4.170 -0.002 0.000 0.280 324 I C -0.138 175.955 176.117 -0.039 0.000 1.239 324 I CA 0.117 61.399 61.300 -0.031 0.000 1.336 324 I CB 1.558 39.547 38.000 -0.018 0.000 1.383 324 I HN 0.230 nan 8.210 nan 0.000 0.617 325 V N 5.313 125.207 119.914 -0.034 0.000 2.320 325 V HA 0.241 4.360 4.120 -0.002 0.000 0.265 325 V C 0.818 176.900 176.094 -0.020 0.000 1.048 325 V CA -0.242 62.036 62.300 -0.036 0.000 0.865 325 V CB 0.702 32.504 31.823 -0.036 0.000 1.043 325 V HN 0.878 nan 8.190 nan 0.000 0.474 326 G N 3.817 112.609 108.800 -0.014 0.000 3.343 326 G HA2 0.471 4.430 3.960 -0.002 0.000 0.264 326 G HA3 0.471 4.430 3.960 -0.002 0.000 0.264 326 G C -0.591 174.309 174.900 0.000 0.000 0.884 326 G CA -0.142 44.961 45.100 0.004 0.000 1.916 326 G HN 0.777 nan 8.290 nan 0.000 0.618 327 D N -0.267 120.128 120.400 -0.008 0.000 10.353 327 D HA -0.142 4.496 4.640 -0.002 0.000 0.299 327 D C -0.375 175.913 176.300 -0.021 0.000 2.968 327 D CA 0.682 54.676 54.000 -0.009 0.000 2.730 327 D CB -0.913 39.887 40.800 0.001 0.000 1.136 327 D HN 0.612 nan 8.370 nan 0.000 0.868 328 N N 0.418 119.105 118.700 -0.021 0.000 6.519 328 N HA -0.003 4.736 4.740 -0.002 0.000 0.115 328 N C -1.073 174.423 175.510 -0.024 0.000 0.957 328 N CA -0.192 52.840 53.050 -0.029 0.000 1.205 328 N CB 0.724 39.185 38.487 -0.043 0.000 1.393 328 N HN 0.293 nan 8.380 nan 0.000 1.202 329 S N 3.264 118.951 115.700 -0.021 0.000 3.219 329 S HA -0.101 4.368 4.470 -0.002 0.000 0.278 329 S C 0.710 175.298 174.600 -0.020 0.000 1.024 329 S CA -0.122 58.069 58.200 -0.016 0.000 1.528 329 S CB -0.771 62.421 63.200 -0.014 0.000 1.548 329 S HN 0.496 nan 8.310 nan 0.000 0.596 330 R N 2.728 123.216 120.500 -0.019 0.000 4.190 330 R HA 0.106 4.445 4.340 -0.002 0.000 0.233 330 R C 0.758 177.049 176.300 -0.016 0.000 0.471 330 R CA 0.896 56.984 56.100 -0.020 0.000 0.966 330 R CB -0.911 29.380 30.300 -0.015 0.000 0.942 330 R HN 0.542 nan 8.270 nan 0.000 0.304 331 A N 1.816 124.623 122.820 -0.023 0.000 3.540 331 A HA 0.191 4.510 4.320 -0.002 0.000 0.195 331 A C -0.830 176.728 177.584 -0.043 0.000 1.308 331 A CA 0.182 52.208 52.037 -0.018 0.000 1.221 331 A CB -0.071 18.922 19.000 -0.011 0.000 0.893 331 A HN 0.536 nan 8.150 nan 0.000 0.419 332 L N -0.513 120.679 121.223 -0.052 0.000 2.794 332 L HA 0.684 5.023 4.340 -0.002 0.000 0.261 332 L C -1.117 175.712 176.870 -0.068 0.000 0.989 332 L CA 0.926 55.719 54.840 -0.079 0.000 0.900 332 L CB 1.736 43.732 42.059 -0.105 0.000 1.473 332 L HN 1.117 nan 8.230 nan 0.000 0.414 333 Q N 1.468 121.217 119.800 -0.084 0.000 3.412 333 Q HA -0.104 4.235 4.340 -0.002 0.000 0.092 333 Q C -0.981 174.965 176.000 -0.091 0.000 1.344 333 Q CA 0.195 55.948 55.803 -0.083 0.000 0.951 333 Q CB -0.220 28.485 28.738 -0.055 0.000 1.158 333 Q HN 0.787 nan 8.270 nan 0.000 0.486 334 L N 3.409 124.566 121.223 -0.110 0.000 2.447 334 L HA -0.084 4.255 4.340 -0.002 0.000 0.225 334 L C 2.314 179.113 176.870 -0.118 0.000 1.148 334 L CA 2.613 57.387 54.840 -0.109 0.000 0.808 334 L CB -0.700 41.261 42.059 -0.164 0.000 0.928 334 L HN 0.696 nan 8.230 nan 0.000 0.448 335 A N -1.027 121.707 122.820 -0.143 0.000 1.971 335 A HA -0.305 4.014 4.320 -0.002 0.000 0.222 335 A C 2.288 179.740 177.584 -0.219 0.000 1.182 335 A CA 2.238 54.164 52.037 -0.185 0.000 0.649 335 A CB -0.396 18.491 19.000 -0.188 0.000 0.818 335 A HN 0.477 nan 8.150 nan 0.000 0.458 336 E N -0.701 119.401 120.200 -0.163 0.000 2.166 336 E HA -0.005 4.343 4.350 -0.002 0.000 0.192 336 E C 2.071 178.616 176.600 -0.092 0.000 0.967 336 E CA 0.742 57.047 56.400 -0.159 0.000 0.840 336 E CB 0.023 29.654 29.700 -0.116 0.000 0.795 336 E HN 0.428 nan 8.360 nan 0.000 0.470 337 K N 0.572 120.935 120.400 -0.062 0.000 2.020 337 K HA -0.155 4.164 4.320 -0.002 0.000 0.212 337 K C 1.948 178.546 176.600 -0.003 0.000 1.050 337 K CA 0.888 57.163 56.287 -0.019 0.000 0.929 337 K CB -0.831 31.663 32.500 -0.009 0.000 0.714 337 K HN 0.135 nan 8.250 nan 0.000 0.443 338 L N 1.387 122.594 121.223 -0.026 0.000 2.013 338 L HA -0.135 4.204 4.340 -0.002 0.000 0.212 338 L C 2.598 179.494 176.870 0.043 0.000 1.073 338 L CA 1.576 56.419 54.840 0.006 0.000 0.753 338 L CB -1.008 41.031 42.059 -0.034 0.000 0.890 338 L HN 0.199 nan 8.230 nan 0.000 0.432 339 R N -0.804 119.660 120.500 -0.060 0.000 2.080 339 R HA -0.224 4.114 4.340 -0.002 0.000 0.236 339 R C 2.288 178.705 176.300 0.196 0.000 1.137 339 R CA 1.690 57.757 56.100 -0.055 0.000 0.943 339 R CB -0.293 29.776 30.300 -0.384 0.000 0.846 339 R HN 0.431 nan 8.270 nan 0.000 0.431 340 Q N -0.216 119.643 119.800 0.098 0.000 2.226 340 Q HA -0.126 4.213 4.340 -0.002 0.000 0.204 340 Q C 1.336 177.413 176.000 0.130 0.000 0.975 340 Q CA 1.117 56.995 55.803 0.125 0.000 0.866 340 Q CB 0.279 29.055 28.738 0.063 0.000 0.915 340 Q HN 0.298 nan 8.270 nan 0.000 0.440 341 Q N -1.434 118.445 119.800 0.131 0.000 2.246 341 Q HA 0.142 4.481 4.340 -0.002 0.000 0.202 341 Q C 0.381 176.484 176.000 0.172 0.000 0.883 341 Q CA 0.539 56.417 55.803 0.124 0.000 0.952 341 Q CB 1.260 30.059 28.738 0.102 0.000 1.078 341 Q HN 0.516 nan 8.270 nan 0.000 0.493 342 G N 0.526 109.482 108.800 0.260 0.000 2.157 342 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.239 342 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.239 342 G C 0.094 175.249 174.900 0.425 0.000 0.982 342 G CA -0.170 45.118 45.100 0.313 0.000 0.650 342 G HN 0.383 nan 8.290 nan 0.000 0.527 343 C N 1.720 121.253 119.300 0.388 0.000 2.206 343 C HA 0.445 4.904 4.460 -0.002 0.000 0.324 343 C C 0.650 175.843 174.990 0.339 0.000 1.120 343 C CA -1.213 58.054 59.018 0.414 0.000 1.546 343 C CB -0.727 27.211 27.740 0.330 0.000 2.023 343 C HN 0.396 nan 8.230 nan 0.000 0.448 344 W N 5.686 127.079 121.300 0.155 0.000 2.546 344 W HA 0.484 5.143 4.660 -0.002 0.000 0.323 344 W C -0.133 176.408 176.519 0.036 0.000 1.272 344 W CA 0.454 57.767 57.345 -0.053 0.000 1.404 344 W CB 0.795 30.126 29.460 -0.216 0.000 1.411 344 W HN 0.618 nan 8.180 nan 0.000 0.480 345 V N 3.536 123.290 119.914 -0.267 0.000 3.181 345 V HA 0.864 4.983 4.120 -0.002 0.000 0.314 345 V C -0.667 175.269 176.094 -0.263 0.000 1.173 345 V CA -0.619 61.603 62.300 -0.130 0.000 1.052 345 V CB 1.731 33.494 31.823 -0.100 0.000 1.123 345 V HN 0.326 nan 8.190 nan 0.000 0.454 346 T N 0.007 114.499 114.554 -0.103 0.000 2.932 346 T HA 0.673 5.022 4.350 -0.002 0.000 0.318 346 T C -0.338 174.336 174.700 -0.043 0.000 1.265 346 T CA 0.072 62.135 62.100 -0.061 0.000 1.036 346 T CB 1.547 70.471 68.868 0.093 0.000 1.209 346 T HN 1.410 nan 8.240 nan 0.000 0.484 347 G N 2.074 110.851 108.800 -0.038 0.000 2.404 347 G HA2 0.545 4.504 3.960 -0.002 0.000 0.316 347 G HA3 0.545 4.504 3.960 -0.002 0.000 0.316 347 G C -0.649 174.253 174.900 0.003 0.000 1.074 347 G CA -0.241 44.841 45.100 -0.030 0.000 0.989 347 G HN 0.579 nan 8.290 nan 0.000 0.430 348 I N 2.587 123.159 120.570 0.002 0.000 2.312 348 I HA 0.552 4.721 4.170 -0.002 0.000 0.290 348 I C 0.141 176.259 176.117 0.002 0.000 1.008 348 I CA -1.370 59.938 61.300 0.014 0.000 1.226 348 I CB 0.522 38.534 38.000 0.021 0.000 1.371 348 I HN 0.522 nan 8.210 nan 0.000 0.468 349 R N 6.596 127.099 120.500 0.006 0.000 2.873 349 R HA 0.691 5.030 4.340 -0.002 0.000 0.264 349 R C -2.613 173.687 176.300 0.000 0.000 1.026 349 R CA -2.088 54.011 56.100 -0.001 0.000 1.002 349 R CB 0.182 30.483 30.300 0.001 0.000 1.174 349 R HN 0.314 nan 8.270 nan 0.000 0.488 350 P HA -0.047 nan 4.420 nan 0.000 0.267 350 P C -1.800 175.500 177.300 -0.000 0.000 1.201 350 P CA -0.689 62.408 63.100 -0.006 0.000 0.775 350 P CB 0.252 31.947 31.700 -0.009 0.000 0.854 351 P HA -0.020 nan 4.420 nan 0.000 0.249 351 P C 0.750 178.045 177.300 -0.010 0.000 1.229 351 P CA 0.837 63.933 63.100 -0.006 0.000 0.788 351 P CB -0.136 31.562 31.700 -0.003 0.000 1.072 352 T N -0.552 114.000 114.554 -0.004 0.000 2.821 352 T HA 0.000 4.349 4.350 -0.002 0.000 0.267 352 T C 1.041 175.736 174.700 -0.008 0.000 1.046 352 T CA 0.754 62.853 62.100 -0.002 0.000 1.139 352 T CB -0.128 68.749 68.868 0.014 0.000 0.871 352 T HN -0.034 nan 8.240 nan 0.000 0.454 353 V N 3.140 123.047 119.914 -0.012 0.000 2.713 353 V HA 0.426 4.545 4.120 -0.002 0.000 0.307 353 V C -2.381 173.694 176.094 -0.031 0.000 1.052 353 V CA -2.335 59.950 62.300 -0.025 0.000 0.967 353 V CB 2.068 33.878 31.823 -0.022 0.000 1.019 353 V HN 0.117 nan 8.190 nan 0.000 0.459 354 P HA 0.599 nan 4.420 nan 0.000 0.298 354 P C -0.407 176.871 177.300 -0.036 0.000 1.365 354 P CA 0.560 63.634 63.100 -0.043 0.000 0.835 354 P CB 1.346 33.009 31.700 -0.062 0.000 0.948 355 A N 3.790 126.594 122.820 -0.026 0.000 5.588 355 A HA -0.006 4.312 4.320 -0.002 0.000 0.237 355 A C 0.810 178.383 177.584 -0.018 0.000 2.358 355 A CA 0.194 52.218 52.037 -0.021 0.000 0.707 355 A CB -2.119 16.867 19.000 -0.023 0.000 0.923 355 A HN 0.608 nan 8.150 nan 0.000 0.329 356 G N -0.705 108.084 108.800 -0.017 0.000 3.316 356 G HA2 0.506 4.465 3.960 -0.002 0.000 0.255 356 G HA3 0.506 4.465 3.960 -0.002 0.000 0.255 356 G C 0.366 175.255 174.900 -0.018 0.000 0.880 356 G CA 0.746 45.837 45.100 -0.015 0.000 1.956 356 G HN 0.890 nan 8.290 nan 0.000 0.634 357 I N 0.253 120.810 120.570 -0.022 0.000 4.541 357 I HA 0.171 4.340 4.170 -0.002 0.000 0.337 357 I C 1.478 177.579 176.117 -0.026 0.000 1.338 357 I CA -0.498 60.786 61.300 -0.027 0.000 1.244 357 I CB 0.507 38.486 38.000 -0.034 0.000 1.417 357 I HN 0.317 nan 8.210 nan 0.000 0.501 358 A N 2.795 125.602 122.820 -0.022 0.000 2.603 358 A HA 0.185 4.504 4.320 -0.002 0.000 0.235 358 A C 0.447 178.013 177.584 -0.029 0.000 1.035 358 A CA 0.940 52.964 52.037 -0.021 0.000 0.755 358 A CB 0.018 19.006 19.000 -0.019 0.000 0.954 358 A HN 0.639 nan 8.150 nan 0.000 0.511 359 R N 0.521 121.004 120.500 -0.030 0.000 2.747 359 R HA 0.644 4.983 4.340 -0.002 0.000 0.272 359 R C -1.801 174.471 176.300 -0.047 0.000 1.032 359 R CA -1.142 54.934 56.100 -0.041 0.000 0.896 359 R CB 0.576 30.856 30.300 -0.034 0.000 1.253 359 R HN 0.372 nan 8.270 nan 0.000 0.461 360 L N 2.094 123.278 121.223 -0.065 0.000 2.270 360 L HA 0.351 4.690 4.340 -0.002 0.000 0.286 360 L C -0.071 176.771 176.870 -0.046 0.000 1.059 360 L CA -0.065 54.732 54.840 -0.073 0.000 0.839 360 L CB 0.619 42.606 42.059 -0.120 0.000 1.221 360 L HN 0.516 nan 8.230 nan 0.000 0.431 361 R N 5.712 126.203 120.500 -0.016 0.000 2.565 361 R HA 0.333 4.672 4.340 -0.002 0.000 0.286 361 R C -0.972 175.336 176.300 0.014 0.000 1.256 361 R CA -0.455 55.647 56.100 0.003 0.000 1.238 361 R CB -0.022 30.295 30.300 0.028 0.000 1.153 361 R HN 0.561 nan 8.270 nan 0.000 0.553 362 L N 3.247 124.449 121.223 -0.036 0.000 2.397 362 L HA 0.301 4.640 4.340 -0.002 0.000 0.271 362 L C 0.513 177.370 176.870 -0.021 0.000 1.148 362 L CA -0.274 54.530 54.840 -0.060 0.000 0.825 362 L CB 1.484 43.387 42.059 -0.260 0.000 1.117 362 L HN 0.570 nan 8.230 nan 0.000 0.456 363 T N 0.791 115.391 114.554 0.077 0.000 2.879 363 T HA 0.627 4.976 4.350 -0.002 0.000 0.290 363 T C -0.527 174.288 174.700 0.191 0.000 0.993 363 T CA -0.833 61.358 62.100 0.152 0.000 0.975 363 T CB 1.070 70.116 68.868 0.296 0.000 0.981 363 T HN 0.305 nan 8.240 nan 0.000 0.439 364 L N 2.829 124.119 121.223 0.113 0.000 2.399 364 L HA 0.807 5.146 4.340 -0.002 0.000 0.265 364 L C 0.939 177.984 176.870 0.291 0.000 1.089 364 L CA -0.806 54.114 54.840 0.134 0.000 0.802 364 L CB 1.505 43.561 42.059 -0.004 0.000 1.180 364 L HN 0.978 nan 8.230 nan 0.000 0.454 365 T N -1.550 113.232 114.554 0.380 0.000 2.883 365 T HA 0.571 4.920 4.350 -0.002 0.000 0.296 365 T C 0.348 175.192 174.700 0.240 0.000 1.117 365 T CA -0.090 62.202 62.100 0.319 0.000 1.006 365 T CB 1.817 70.831 68.868 0.242 0.000 1.191 365 T HN 0.605 nan 8.240 nan 0.000 0.508 366 A N 0.613 123.534 122.820 0.168 0.000 2.235 366 A HA 0.537 4.856 4.320 -0.002 0.000 0.208 366 A C 2.108 179.742 177.584 0.083 0.000 1.172 366 A CA 0.947 53.058 52.037 0.124 0.000 0.786 366 A CB -0.995 18.067 19.000 0.103 0.000 0.804 366 A HN 1.239 nan 8.150 nan 0.000 0.479 367 A N -1.073 121.770 122.820 0.039 0.000 2.208 367 A HA 0.222 4.541 4.320 -0.002 0.000 0.209 367 A C 0.834 178.340 177.584 -0.130 0.000 1.161 367 A CA 0.155 52.159 52.037 -0.055 0.000 0.782 367 A CB -0.350 18.583 19.000 -0.113 0.000 0.816 367 A HN 0.644 nan 8.150 nan 0.000 0.477 368 H N -0.432 118.621 119.070 -0.028 0.000 2.505 368 H HA 0.512 5.067 4.556 -0.002 0.000 0.358 368 H C -0.163 175.166 175.328 0.002 0.000 1.304 368 H CA -0.070 55.946 56.048 -0.055 0.000 1.393 368 H CB 0.666 30.429 29.762 0.002 0.000 1.591 368 H HN 0.215 nan 8.280 nan 0.000 0.595 369 E N 0.429 120.737 120.200 0.179 0.000 2.369 369 E HA 0.121 4.470 4.350 -0.002 0.000 0.270 369 E C 0.561 177.240 176.600 0.132 0.000 0.909 369 E CA -0.604 55.871 56.400 0.125 0.000 0.775 369 E CB 1.817 31.576 29.700 0.098 0.000 1.270 369 E HN 0.631 nan 8.360 nan 0.000 0.445 370 M N 0.393 120.057 119.600 0.106 0.000 2.358 370 M HA -0.177 4.302 4.480 -0.002 0.000 0.264 370 M C 1.817 178.179 176.300 0.104 0.000 1.064 370 M CA 1.378 56.738 55.300 0.100 0.000 1.093 370 M CB -0.470 32.179 32.600 0.082 0.000 1.401 370 M HN 0.391 nan 8.290 nan 0.000 0.440 371 Q N 0.515 120.378 119.800 0.106 0.000 2.311 371 Q HA -0.125 4.214 4.340 -0.002 0.000 0.203 371 Q C 0.582 176.662 176.000 0.133 0.000 0.954 371 Q CA 1.238 57.107 55.803 0.110 0.000 0.885 371 Q CB -0.359 28.442 28.738 0.105 0.000 0.963 371 Q HN 0.481 nan 8.270 nan 0.000 0.471 372 D N 1.765 122.256 120.400 0.152 0.000 2.103 372 D HA -0.040 4.599 4.640 -0.002 0.000 0.199 372 D C 2.114 178.554 176.300 0.233 0.000 0.978 372 D CA 0.755 54.882 54.000 0.211 0.000 0.829 372 D CB -0.040 40.919 40.800 0.266 0.000 0.981 372 D HN 0.227 nan 8.370 nan 0.000 0.464 373 I N 1.452 122.115 120.570 0.155 0.000 2.454 373 I HA -0.184 3.985 4.170 -0.002 0.000 0.254 373 I C 1.419 177.591 176.117 0.093 0.000 1.156 373 I CA 1.146 62.493 61.300 0.079 0.000 1.433 373 I CB -0.630 37.425 38.000 0.092 0.000 1.082 373 I HN -0.092 nan 8.210 nan 0.000 0.432 374 D N 0.557 121.022 120.400 0.108 0.000 2.144 374 D HA -0.165 4.473 4.640 -0.002 0.000 0.200 374 D C 2.240 178.606 176.300 0.110 0.000 0.978 374 D CA 0.887 54.949 54.000 0.103 0.000 0.833 374 D CB -0.102 40.755 40.800 0.094 0.000 0.961 374 D HN 0.140 nan 8.370 nan 0.000 0.470 375 R N 0.742 121.315 120.500 0.122 0.000 2.062 375 R HA -0.075 4.264 4.340 -0.002 0.000 0.231 375 R C 2.124 178.491 176.300 0.112 0.000 1.136 375 R CA 0.856 57.035 56.100 0.132 0.000 0.948 375 R CB -0.991 29.409 30.300 0.167 0.000 0.845 375 R HN 0.171 nan 8.270 nan 0.000 0.430 376 L N 0.411 121.676 121.223 0.071 0.000 2.081 376 L HA -0.117 4.222 4.340 -0.002 0.000 0.212 376 L C 1.861 178.731 176.870 -0.000 0.000 1.080 376 L CA 1.764 56.567 54.840 -0.062 0.000 0.754 376 L CB -0.484 41.275 42.059 -0.500 0.000 0.893 376 L HN 0.340 nan 8.230 nan 0.000 0.433 377 L N -0.726 120.527 121.223 0.050 0.000 2.005 377 L HA -0.206 4.133 4.340 -0.002 0.000 0.207 377 L C 2.608 179.552 176.870 0.123 0.000 1.072 377 L CA 1.690 56.562 54.840 0.053 0.000 0.744 377 L CB -0.642 41.474 42.059 0.095 0.000 0.895 377 L HN 0.376 nan 8.230 nan 0.000 0.433 378 E N -0.133 120.165 120.200 0.164 0.000 2.065 378 E HA -0.261 4.088 4.350 -0.002 0.000 0.201 378 E C 2.203 178.894 176.600 0.153 0.000 1.016 378 E CA 1.986 58.491 56.400 0.175 0.000 0.818 378 E CB 0.036 29.811 29.700 0.125 0.000 0.749 378 E HN 0.221 nan 8.360 nan 0.000 0.453 379 V N 0.629 120.610 119.914 0.111 0.000 2.379 379 V HA -0.224 3.895 4.120 -0.002 0.000 0.245 379 V C 2.333 178.479 176.094 0.087 0.000 1.044 379 V CA 1.336 63.694 62.300 0.096 0.000 1.036 379 V CB -0.313 31.564 31.823 0.091 0.000 0.664 379 V HN 0.296 nan 8.190 nan 0.000 0.453 380 L N -0.751 120.507 121.223 0.058 0.000 2.079 380 L HA -0.252 4.086 4.340 -0.002 0.000 0.210 380 L C 2.386 179.325 176.870 0.114 0.000 1.081 380 L CA 1.987 56.877 54.840 0.085 0.000 0.752 380 L CB -0.762 41.336 42.059 0.065 0.000 0.896 380 L HN 0.436 nan 8.230 nan 0.000 0.433 381 H N -1.575 117.559 119.070 0.107 0.000 2.276 381 H HA -0.009 4.546 4.556 -0.002 0.000 0.301 381 H C 1.593 176.951 175.328 0.052 0.000 1.073 381 H CA 1.106 57.185 56.048 0.051 0.000 1.311 381 H CB 0.078 29.851 29.762 0.017 0.000 1.379 381 H HN 0.407 nan 8.280 nan 0.000 0.494 382 G N -0.942 107.970 108.800 0.187 0.000 2.445 382 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.104 382 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.104 382 G C -1.047 173.909 174.900 0.093 0.000 0.958 382 G CA -0.258 44.912 45.100 0.116 0.000 1.324 382 G HN 0.535 nan 8.290 nan 0.000 0.549 383 N N 1.309 120.054 118.700 0.075 0.000 2.621 383 N HA 0.226 4.965 4.740 -0.002 0.000 0.291 383 N C 0.665 176.209 175.510 0.057 0.000 1.580 383 N CA 2.155 55.242 53.050 0.061 0.000 1.058 383 N CB -0.846 37.682 38.487 0.067 0.000 0.975 383 N HN 2.552 nan 8.380 nan 0.000 0.477 384 G N 0.000 108.827 108.800 0.045 0.000 5.446 384 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 384 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 384 G CA 0.000 45.125 45.100 0.041 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925