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 1g0o_1_C DATA FIRST_RESID 3 DATA SEQUENCE AVTQPRGESK YDAIPGPLGP QSASLEGKVA LVTGAGRGIG REMAMELGRR DATA SEQUENCE GCKVIVNYAN STESAEEVVA AIKKNGSDAA CVKANVGVVE DIVRMFEEAV DATA SEQUENCE KIFGKLDIVC SNSGVVSFGH VKDVTPEEFD RVFTINTRGQ FFVAREAYKH DATA SEQUENCE LEIGGRLILM GSITGQAKAV PKHAVYSGSK GAIETFARCM AIDMADKKIT DATA SEQUENCE VNVVAPGGIK TDMYHAVCRE YIPNGENLSN EEVDEYAAVQ WSPLRRVGLP DATA SEQUENCE IDIARVVCFL ASNDGGWVTG KVIGIDGGAC M 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.587 177.584 0.005 0.000 1.274 3 A CA 0.000 52.040 52.037 0.005 0.000 0.836 3 A CB 0.000 19.002 19.000 0.004 0.000 0.831 4 V N 3.565 123.482 119.914 0.006 0.000 2.320 4 V HA 0.311 4.431 4.120 -0.000 0.000 0.265 4 V C 1.574 177.672 176.094 0.006 0.000 1.048 4 V CA 0.756 63.060 62.300 0.006 0.000 0.865 4 V CB 0.365 32.193 31.823 0.008 0.000 1.043 4 V HN 1.215 nan 8.190 nan 0.000 0.474 5 T N 1.198 115.755 114.554 0.005 0.000 3.081 5 T HA 0.052 4.402 4.350 -0.000 0.000 0.255 5 T C 0.754 175.457 174.700 0.005 0.000 1.113 5 T CA -0.123 61.980 62.100 0.005 0.000 1.082 5 T CB -0.087 68.784 68.868 0.004 0.000 0.939 5 T HN 0.520 nan 8.240 nan 0.000 0.506 6 Q N 3.367 123.170 119.800 0.006 0.000 2.247 6 Q HA 0.309 4.649 4.340 -0.000 0.000 0.288 6 Q C -2.232 173.772 176.000 0.006 0.000 1.079 6 Q CA -0.763 55.044 55.803 0.006 0.000 0.932 6 Q CB 0.096 28.839 28.738 0.007 0.000 1.133 6 Q HN 0.404 nan 8.270 nan 0.000 0.377 7 P HA 0.071 nan 4.420 nan 0.000 0.272 7 P C -0.537 176.767 177.300 0.006 0.000 1.240 7 P CA -0.581 62.522 63.100 0.005 0.000 0.791 7 P CB 0.656 32.358 31.700 0.004 0.000 0.978 8 R N 0.470 120.974 120.500 0.006 0.000 2.537 8 R HA 0.346 4.686 4.340 -0.000 0.000 0.281 8 R C 0.399 176.703 176.300 0.006 0.000 0.988 8 R CA 0.949 57.053 56.100 0.007 0.000 1.077 8 R CB -0.309 29.994 30.300 0.005 0.000 0.932 8 R HN 0.753 nan 8.270 nan 0.000 0.409 9 G N 2.066 110.871 108.800 0.009 0.000 2.672 9 G HA2 0.230 4.190 3.960 -0.000 0.000 0.292 9 G HA3 0.230 4.190 3.960 -0.000 0.000 0.292 9 G C -1.213 173.692 174.900 0.009 0.000 1.375 9 G CA -0.656 44.448 45.100 0.007 0.000 0.890 9 G HN 0.480 nan 8.290 nan 0.000 0.476 10 E N -0.221 119.981 120.200 0.003 0.000 2.366 10 E HA 0.447 4.797 4.350 -0.000 0.000 0.266 10 E C 0.186 176.787 176.600 0.003 0.000 1.051 10 E CA 0.139 56.541 56.400 0.002 0.000 0.884 10 E CB 1.464 31.161 29.700 -0.005 0.000 1.006 10 E HN 0.565 nan 8.360 nan 0.000 0.417 11 S N 0.512 116.215 115.700 0.005 0.000 2.840 11 S HA 0.220 4.690 4.470 -0.000 0.000 0.307 11 S C 0.716 175.288 174.600 -0.046 0.000 1.180 11 S CA -0.789 57.407 58.200 -0.007 0.000 0.846 11 S CB 1.117 64.338 63.200 0.035 0.000 1.233 11 S HN 0.589 nan 8.310 nan 0.000 0.548 12 K N -0.202 120.120 120.400 -0.130 0.000 2.209 12 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 12 K C 1.073 177.536 176.600 -0.229 0.000 1.048 12 K CA 1.479 57.629 56.287 -0.229 0.000 0.940 12 K CB -0.749 31.529 32.500 -0.370 0.000 0.729 12 K HN 0.671 nan 8.250 nan 0.000 0.451 13 Y N 1.508 121.790 120.300 -0.029 0.000 2.578 13 Y HA 0.012 4.562 4.550 -0.000 0.000 0.297 13 Y C 1.058 176.920 175.900 -0.063 0.000 1.176 13 Y CA 0.036 58.109 58.100 -0.044 0.000 1.315 13 Y CB 0.246 38.686 38.460 -0.034 0.000 1.031 13 Y HN 0.192 nan 8.280 nan 0.000 0.524 14 D N 0.156 120.591 120.400 0.058 0.000 2.349 14 D HA 0.118 4.758 4.640 -0.000 0.000 0.214 14 D C 0.762 177.052 176.300 -0.016 0.000 1.063 14 D CA 0.087 54.094 54.000 0.012 0.000 0.847 14 D CB 0.314 41.118 40.800 0.006 0.000 0.933 14 D HN 0.149 nan 8.370 nan 0.000 0.513 15 A N 1.624 124.432 122.820 -0.021 0.000 2.524 15 A HA 0.110 4.429 4.320 -0.000 0.000 0.250 15 A C 0.489 178.050 177.584 -0.038 0.000 1.078 15 A CA -0.023 51.995 52.037 -0.031 0.000 0.761 15 A CB 0.149 19.126 19.000 -0.038 0.000 1.012 15 A HN 0.048 nan 8.150 nan 0.000 0.500 16 I N 4.308 124.856 120.570 -0.036 0.000 2.452 16 I HA 0.172 4.342 4.170 -0.000 0.000 0.287 16 I C -1.941 174.155 176.117 -0.036 0.000 1.079 16 I CA -1.872 59.403 61.300 -0.042 0.000 1.387 16 I CB 0.306 38.288 38.000 -0.031 0.000 1.404 16 I HN 0.398 nan 8.210 nan 0.000 0.522 17 P HA 0.427 nan 4.420 nan 0.000 0.286 17 P C 0.280 177.572 177.300 -0.014 0.000 1.321 17 P CA 0.196 63.279 63.100 -0.027 0.000 0.790 17 P CB 0.711 32.389 31.700 -0.036 0.000 0.897 18 G N 4.756 113.551 108.800 -0.008 0.000 2.828 18 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.463 18 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.463 18 G C -2.821 172.077 174.900 -0.004 0.000 1.394 18 G CA -1.025 44.073 45.100 -0.003 0.000 0.862 18 G HN 0.541 nan 8.290 nan 0.000 0.540 19 P HA 0.479 nan 4.420 nan 0.000 0.275 19 P C 0.274 177.576 177.300 0.004 0.000 1.228 19 P CA -0.373 62.728 63.100 0.001 0.000 0.786 19 P CB 0.848 32.550 31.700 0.003 0.000 0.927 20 L N 1.518 122.742 121.223 0.001 0.000 2.418 20 L HA 0.524 4.864 4.340 -0.000 0.000 0.265 20 L C 1.355 178.229 176.870 0.007 0.000 1.143 20 L CA 0.636 55.478 54.840 0.003 0.000 0.809 20 L CB 0.042 42.100 42.059 -0.001 0.000 1.124 20 L HN 0.834 nan 8.230 nan 0.000 0.456 21 G N 1.953 110.759 108.800 0.010 0.000 2.698 21 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.225 21 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.225 21 G C -1.817 173.094 174.900 0.017 0.000 1.345 21 G CA -0.268 44.839 45.100 0.011 0.000 0.871 21 G HN 0.561 nan 8.290 nan 0.000 0.540 22 P HA -0.134 nan 4.420 nan 0.000 0.218 22 P C 1.452 178.765 177.300 0.021 0.000 1.146 22 P CA 1.560 64.672 63.100 0.020 0.000 0.813 22 P CB -0.011 31.698 31.700 0.014 0.000 0.778 23 Q N -0.096 119.713 119.800 0.016 0.000 2.291 23 Q HA -0.092 4.247 4.340 -0.000 0.000 0.206 23 Q C 2.306 178.316 176.000 0.018 0.000 0.976 23 Q CA 1.094 56.905 55.803 0.013 0.000 0.875 23 Q CB -0.944 27.799 28.738 0.008 0.000 0.927 23 Q HN 0.261 nan 8.270 nan 0.000 0.450 24 S N -0.162 115.553 115.700 0.024 0.000 2.442 24 S HA -0.064 4.406 4.470 -0.000 0.000 0.236 24 S C 1.602 176.228 174.600 0.042 0.000 1.007 24 S CA 0.923 59.141 58.200 0.031 0.000 0.965 24 S CB 0.067 63.291 63.200 0.039 0.000 0.773 24 S HN 0.424 nan 8.310 nan 0.000 0.504 25 A N 0.174 123.023 122.820 0.049 0.000 2.238 25 A HA 0.385 4.705 4.320 -0.000 0.000 0.210 25 A C 1.106 178.713 177.584 0.038 0.000 1.179 25 A CA 0.113 52.187 52.037 0.063 0.000 0.827 25 A CB -0.276 18.768 19.000 0.074 0.000 0.856 25 A HN 0.430 nan 8.150 nan 0.000 0.488 26 S N -0.199 115.514 115.700 0.023 0.000 2.549 26 S HA 0.381 4.851 4.470 -0.000 0.000 0.283 26 S C 0.533 175.134 174.600 0.002 0.000 1.320 26 S CA -0.262 57.945 58.200 0.011 0.000 1.058 26 S CB 0.205 63.408 63.200 0.005 0.000 0.882 26 S HN 0.374 nan 8.310 nan 0.000 0.498 27 L N 2.640 123.860 121.223 -0.004 0.000 2.857 27 L HA 0.358 4.698 4.340 -0.000 0.000 0.249 27 L C 0.388 177.243 176.870 -0.025 0.000 1.172 27 L CA -0.204 54.627 54.840 -0.015 0.000 0.980 27 L CB 0.074 42.124 42.059 -0.015 0.000 1.299 27 L HN 0.551 nan 8.230 nan 0.000 0.535 28 E N 1.019 121.207 120.200 -0.021 0.000 2.480 28 E HA 0.219 4.569 4.350 -0.000 0.000 0.258 28 E C 1.226 177.807 176.600 -0.032 0.000 0.984 28 E CA 1.260 57.644 56.400 -0.026 0.000 0.930 28 E CB 0.433 30.123 29.700 -0.018 0.000 0.936 28 E HN 0.346 nan 8.360 nan 0.000 0.466 29 G N 3.403 112.176 108.800 -0.046 0.000 2.179 29 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 29 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 29 G C 0.056 174.922 174.900 -0.057 0.000 0.977 29 G CA 0.319 45.390 45.100 -0.049 0.000 0.641 29 G HN 0.387 nan 8.290 nan 0.000 0.533 30 K N 0.011 120.374 120.400 -0.061 0.000 2.098 30 K HA 0.689 5.009 4.320 -0.000 0.000 0.257 30 K C 0.183 176.724 176.600 -0.098 0.000 0.999 30 K CA -0.588 55.664 56.287 -0.059 0.000 0.924 30 K CB 1.997 34.471 32.500 -0.043 0.000 1.028 30 K HN 0.181 nan 8.250 nan 0.000 0.466 31 V N 1.046 120.913 119.914 -0.079 0.000 2.448 31 V HA 0.586 4.706 4.120 -0.000 0.000 0.295 31 V C -0.370 175.698 176.094 -0.043 0.000 1.025 31 V CA -0.975 61.259 62.300 -0.110 0.000 0.859 31 V CB 1.499 33.286 31.823 -0.060 0.000 0.988 31 V HN 0.859 nan 8.190 nan 0.000 0.431 32 A N 4.896 127.685 122.820 -0.050 0.000 2.374 32 A HA 0.950 5.270 4.320 -0.000 0.000 0.317 32 A C -1.246 176.344 177.584 0.010 0.000 1.094 32 A CA -0.627 51.405 52.037 -0.008 0.000 0.765 32 A CB 1.705 20.695 19.000 -0.017 0.000 1.268 32 A HN 0.908 nan 8.150 nan 0.000 0.438 33 L N 2.280 123.513 121.223 0.016 0.000 2.362 33 L HA 0.788 5.128 4.340 -0.000 0.000 0.275 33 L C -1.591 175.275 176.870 -0.006 0.000 0.998 33 L CA -0.638 54.192 54.840 -0.017 0.000 0.820 33 L CB 1.930 43.929 42.059 -0.100 0.000 1.270 33 L HN 0.452 nan 8.230 nan 0.000 0.415 34 V N 2.765 122.675 119.914 -0.006 0.000 2.483 34 V HA 0.394 4.514 4.120 -0.000 0.000 0.297 34 V C 0.140 176.239 176.094 0.010 0.000 1.027 34 V CA -0.543 61.764 62.300 0.013 0.000 0.855 34 V CB 1.939 33.776 31.823 0.023 0.000 0.995 34 V HN 0.850 nan 8.190 nan 0.000 0.424 35 T N 0.688 115.253 114.554 0.018 0.000 2.907 35 T HA 0.513 4.863 4.350 -0.000 0.000 0.298 35 T C 1.025 175.752 174.700 0.044 0.000 1.017 35 T CA 0.408 62.521 62.100 0.022 0.000 1.118 35 T CB 1.226 70.116 68.868 0.037 0.000 0.948 35 T HN 2.016 nan 8.240 nan 0.000 0.531 36 G N 1.579 110.413 108.800 0.057 0.000 2.314 36 G HA2 -0.022 3.937 3.960 -0.000 0.000 0.292 36 G HA3 -0.022 3.937 3.960 -0.000 0.000 0.292 36 G C 0.631 175.575 174.900 0.073 0.000 1.059 36 G CA -0.063 45.083 45.100 0.076 0.000 0.982 36 G HN 1.565 nan 8.290 nan 0.000 0.505 37 A N -0.553 122.313 122.820 0.077 0.000 2.307 37 A HA 0.600 4.920 4.320 -0.000 0.000 0.218 37 A C 2.263 179.879 177.584 0.052 0.000 1.228 37 A CA 1.494 53.566 52.037 0.059 0.000 0.857 37 A CB -0.022 19.008 19.000 0.051 0.000 0.897 37 A HN 1.453 nan 8.150 nan 0.000 0.495 38 G N 0.410 109.249 108.800 0.065 0.000 2.511 38 G HA2 0.185 4.145 3.960 -0.000 0.000 0.217 38 G HA3 0.185 4.145 3.960 -0.000 0.000 0.217 38 G C 0.789 175.697 174.900 0.014 0.000 1.133 38 G CA 0.541 45.654 45.100 0.022 0.000 0.792 38 G HN 0.726 nan 8.290 nan 0.000 0.539 39 R N -3.018 117.501 120.500 0.032 0.000 2.747 39 R HA 0.564 4.903 4.340 -0.000 0.000 0.272 39 R C 0.530 176.852 176.300 0.037 0.000 1.032 39 R CA -0.260 55.857 56.100 0.028 0.000 0.896 39 R CB 0.117 30.435 30.300 0.030 0.000 1.253 39 R HN 0.733 nan 8.270 nan 0.000 0.461 40 G N 0.902 109.721 108.800 0.032 0.000 2.547 40 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.271 40 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.271 40 G C 0.771 175.688 174.900 0.030 0.000 1.209 40 G CA 0.317 45.439 45.100 0.036 0.000 0.959 40 G HN 0.632 nan 8.290 nan 0.000 0.563 41 I N 1.633 122.226 120.570 0.037 0.000 2.226 41 I HA -0.078 4.092 4.170 -0.000 0.000 0.245 41 I C 3.129 179.266 176.117 0.032 0.000 1.100 41 I CA 1.901 63.220 61.300 0.032 0.000 1.374 41 I CB -0.918 37.106 38.000 0.040 0.000 1.057 41 I HN 0.672 nan 8.210 nan 0.000 0.413 42 G N 0.917 109.740 108.800 0.039 0.000 2.440 42 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 42 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 42 G C 1.794 176.713 174.900 0.032 0.000 1.154 42 G CA 0.878 46.001 45.100 0.039 0.000 0.767 42 G HN 0.318 nan 8.290 nan 0.000 0.552 43 R N 0.222 120.739 120.500 0.029 0.000 2.081 43 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 43 R C 2.413 178.721 176.300 0.015 0.000 1.131 43 R CA 1.814 57.926 56.100 0.020 0.000 0.960 43 R CB -0.272 30.037 30.300 0.015 0.000 0.856 43 R HN 0.336 nan 8.270 nan 0.000 0.436 44 E N 0.352 120.560 120.200 0.013 0.000 2.150 44 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 44 E C 1.960 178.568 176.600 0.013 0.000 0.985 44 E CA 1.410 57.816 56.400 0.010 0.000 0.814 44 E CB -0.052 29.652 29.700 0.007 0.000 0.752 44 E HN 0.354 nan 8.360 nan 0.000 0.466 45 M N -0.471 119.139 119.600 0.018 0.000 2.080 45 M HA -0.178 4.302 4.480 -0.000 0.000 0.260 45 M C 2.300 178.609 176.300 0.014 0.000 1.068 45 M CA 1.710 57.021 55.300 0.019 0.000 1.109 45 M CB -0.371 32.243 32.600 0.023 0.000 1.342 45 M HN 0.228 nan 8.290 nan 0.000 0.405 46 A N 0.335 123.164 122.820 0.015 0.000 1.883 46 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 46 A C 2.134 179.721 177.584 0.004 0.000 1.186 46 A CA 1.555 53.599 52.037 0.011 0.000 0.624 46 A CB -0.531 18.480 19.000 0.018 0.000 0.822 46 A HN 0.390 nan 8.150 nan 0.000 0.444 47 M N -0.953 118.650 119.600 0.005 0.000 2.065 47 M HA -0.150 4.330 4.480 -0.000 0.000 0.259 47 M C 2.077 178.377 176.300 -0.001 0.000 1.069 47 M CA 2.095 57.395 55.300 0.001 0.000 1.110 47 M CB -1.361 31.239 32.600 0.001 0.000 1.328 47 M HN 0.562 nan 8.290 nan 0.000 0.405 48 E N 0.689 120.891 120.200 0.003 0.000 2.072 48 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 48 E C 2.084 178.685 176.600 0.001 0.000 0.985 48 E CA 1.111 57.514 56.400 0.005 0.000 0.801 48 E CB -0.385 29.322 29.700 0.011 0.000 0.750 48 E HN 0.469 nan 8.360 nan 0.000 0.452 49 L N -0.431 120.791 121.223 -0.001 0.000 2.042 49 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 49 L C 2.452 179.309 176.870 -0.023 0.000 1.076 49 L CA 1.427 56.261 54.840 -0.010 0.000 0.749 49 L CB -0.788 41.264 42.059 -0.012 0.000 0.893 49 L HN 0.336 nan 8.230 nan 0.000 0.432 50 G N -0.429 108.357 108.800 -0.023 0.000 2.418 50 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 50 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 50 G C 1.712 176.597 174.900 -0.026 0.000 1.158 50 G CA 0.492 45.572 45.100 -0.032 0.000 0.771 50 G HN 0.283 nan 8.290 nan 0.000 0.545 51 R N -0.033 120.458 120.500 -0.015 0.000 2.120 51 R HA 0.024 4.364 4.340 -0.000 0.000 0.234 51 R C 2.343 178.637 176.300 -0.010 0.000 1.123 51 R CA 0.877 56.971 56.100 -0.010 0.000 0.975 51 R CB -0.159 30.139 30.300 -0.004 0.000 0.866 51 R HN 0.253 nan 8.270 nan 0.000 0.446 52 R N -0.431 120.063 120.500 -0.010 0.000 2.320 52 R HA 0.092 4.432 4.340 -0.000 0.000 0.211 52 R C 0.737 177.027 176.300 -0.018 0.000 0.931 52 R CA 0.582 56.678 56.100 -0.008 0.000 1.071 52 R CB 0.757 31.057 30.300 0.001 0.000 1.025 52 R HN 0.426 nan 8.270 nan 0.000 0.495 53 G N 0.260 109.043 108.800 -0.029 0.000 2.184 53 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.206 53 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.206 53 G C 0.236 175.097 174.900 -0.066 0.000 0.995 53 G CA -0.503 44.572 45.100 -0.041 0.000 0.651 53 G HN 0.317 nan 8.290 nan 0.000 0.511 54 C N 1.508 120.765 119.300 -0.072 0.000 2.539 54 C HA 0.596 5.056 4.460 -0.000 0.000 0.392 54 C C 0.946 175.834 174.990 -0.169 0.000 1.269 54 C CA -0.329 58.623 59.018 -0.109 0.000 2.250 54 C CB 0.836 28.525 27.740 -0.084 0.000 2.584 54 C HN 0.438 nan 8.230 nan 0.000 0.589 55 K N 1.454 121.679 120.400 -0.292 0.000 2.172 55 K HA 0.646 4.966 4.320 -0.000 0.000 0.276 55 K C -0.979 175.371 176.600 -0.416 0.000 1.013 55 K CA -0.267 55.704 56.287 -0.526 0.000 0.913 55 K CB 1.165 33.029 32.500 -1.060 0.000 1.055 55 K HN 0.455 nan 8.250 nan 0.000 0.461 56 V N 4.001 123.772 119.914 -0.238 0.000 2.656 56 V HA 0.335 4.455 4.120 -0.000 0.000 0.307 56 V C -0.415 175.775 176.094 0.159 0.000 1.051 56 V CA -1.001 61.280 62.300 -0.032 0.000 0.893 56 V CB 1.869 33.685 31.823 -0.011 0.000 0.999 56 V HN 0.631 nan 8.190 nan 0.000 0.426 57 I N 4.407 125.067 120.570 0.149 0.000 2.297 57 I HA 0.267 4.436 4.170 -0.000 0.000 0.291 57 I C -0.010 176.145 176.117 0.064 0.000 1.033 57 I CA -0.252 61.132 61.300 0.140 0.000 1.253 57 I CB 1.558 39.599 38.000 0.068 0.000 1.396 57 I HN 0.299 nan 8.210 nan 0.000 0.476 58 V N 7.791 127.753 119.914 0.081 0.000 2.322 58 V HA 0.156 4.276 4.120 -0.000 0.000 0.258 58 V C 0.769 176.935 176.094 0.120 0.000 1.074 58 V CA -0.581 61.769 62.300 0.083 0.000 0.909 58 V CB 0.427 32.299 31.823 0.082 0.000 1.090 58 V HN 0.707 nan 8.190 nan 0.000 0.486 59 N N 4.898 123.641 118.700 0.072 0.000 2.530 59 N HA 0.369 5.109 4.740 -0.000 0.000 0.277 59 N C -1.059 174.550 175.510 0.165 0.000 1.168 59 N CA -0.147 52.933 53.050 0.050 0.000 0.979 59 N CB 1.719 40.177 38.487 -0.048 0.000 1.141 59 N HN 0.627 nan 8.380 nan 0.000 0.459 60 Y N -1.092 119.201 120.300 -0.012 0.000 2.638 60 Y HA 0.658 5.208 4.550 -0.000 0.000 0.335 60 Y C -0.546 175.357 175.900 0.004 0.000 1.155 60 Y CA -0.893 57.208 58.100 0.002 0.000 1.046 60 Y CB 0.917 39.379 38.460 0.004 0.000 1.303 60 Y HN 0.391 nan 8.280 nan 0.000 0.460 61 A N 1.050 123.905 122.820 0.058 0.000 2.026 61 A HA 0.266 4.585 4.320 -0.000 0.000 0.201 61 A C 0.507 178.147 177.584 0.094 0.000 1.318 61 A CA 0.797 52.815 52.037 -0.032 0.000 0.857 61 A CB -0.247 18.761 19.000 0.013 0.000 0.939 61 A HN 0.891 nan 8.150 nan 0.000 0.476 62 N N -1.240 117.601 118.700 0.234 0.000 2.428 62 N HA 0.078 4.818 4.740 -0.000 0.000 0.249 62 N C 0.126 175.764 175.510 0.213 0.000 1.092 62 N CA 0.373 53.546 53.050 0.205 0.000 0.833 62 N CB 0.569 39.125 38.487 0.115 0.000 1.575 62 N HN 0.070 nan 8.380 nan 0.000 0.476 63 S N 1.336 117.142 115.700 0.177 0.000 4.117 63 S HA 0.053 4.523 4.470 -0.000 0.000 0.191 63 S C 0.833 175.299 174.600 -0.224 0.000 1.308 63 S CA 0.093 58.303 58.200 0.017 0.000 0.906 63 S CB -0.460 62.751 63.200 0.018 0.000 1.565 63 S HN 0.270 nan 8.310 nan 0.000 0.439 64 T N 2.010 116.415 114.554 -0.249 0.000 2.652 64 T HA -0.210 4.139 4.350 -0.000 0.000 0.267 64 T C 1.808 176.277 174.700 -0.386 0.000 1.039 64 T CA 1.371 63.158 62.100 -0.522 0.000 1.153 64 T CB -0.194 68.589 68.868 -0.141 0.000 0.863 64 T HN 0.652 nan 8.240 nan 0.000 0.428 65 E N 0.508 120.593 120.200 -0.190 0.000 2.077 65 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 65 E C 2.388 178.908 176.600 -0.133 0.000 0.989 65 E CA 1.134 57.456 56.400 -0.131 0.000 0.800 65 E CB -0.056 29.601 29.700 -0.072 0.000 0.746 65 E HN 0.339 nan 8.360 nan 0.000 0.452 66 S N 0.301 115.923 115.700 -0.130 0.000 2.368 66 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 66 S C 2.002 176.528 174.600 -0.124 0.000 1.030 66 S CA 0.945 59.087 58.200 -0.096 0.000 0.999 66 S CB -0.218 62.945 63.200 -0.062 0.000 0.844 66 S HN 0.475 nan 8.310 nan 0.000 0.459 67 A N 1.586 124.268 122.820 -0.231 0.000 1.902 67 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 67 A C 1.976 179.462 177.584 -0.163 0.000 1.181 67 A CA 1.574 53.469 52.037 -0.237 0.000 0.623 67 A CB -0.585 18.077 19.000 -0.563 0.000 0.818 67 A HN 0.552 nan 8.150 nan 0.000 0.443 68 E N -0.348 119.739 120.200 -0.188 0.000 2.153 68 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 68 E C 1.961 178.524 176.600 -0.061 0.000 0.988 68 E CA 1.270 57.607 56.400 -0.105 0.000 0.811 68 E CB -0.144 29.496 29.700 -0.101 0.000 0.746 68 E HN 0.748 nan 8.360 nan 0.000 0.466 69 E N 0.231 120.393 120.200 -0.064 0.000 2.106 69 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 69 E C 2.175 178.759 176.600 -0.027 0.000 0.984 69 E CA 0.967 57.343 56.400 -0.039 0.000 0.806 69 E CB 0.118 29.795 29.700 -0.038 0.000 0.750 69 E HN 0.073 nan 8.360 nan 0.000 0.458 70 V N 0.930 120.826 119.914 -0.029 0.000 2.295 70 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 70 V C 2.344 178.438 176.094 -0.001 0.000 1.049 70 V CA 1.261 63.554 62.300 -0.012 0.000 1.024 70 V CB -0.401 31.418 31.823 -0.007 0.000 0.648 70 V HN 0.130 nan 8.190 nan 0.000 0.447 71 V N 0.414 120.328 119.914 0.001 0.000 2.287 71 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 71 V C 2.725 178.829 176.094 0.017 0.000 1.053 71 V CA 2.203 64.515 62.300 0.020 0.000 1.027 71 V CB -1.118 30.719 31.823 0.023 0.000 0.646 71 V HN 0.570 nan 8.190 nan 0.000 0.447 72 A N -0.263 122.559 122.820 0.003 0.000 1.933 72 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 72 A C 2.403 179.988 177.584 0.002 0.000 1.175 72 A CA 2.014 54.052 52.037 0.002 0.000 0.628 72 A CB -0.718 18.279 19.000 -0.006 0.000 0.814 72 A HN 0.576 nan 8.150 nan 0.000 0.444 73 A N -0.099 122.720 122.820 -0.001 0.000 1.898 73 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 73 A C 2.108 179.693 177.584 0.001 0.000 1.181 73 A CA 1.432 53.468 52.037 -0.002 0.000 0.620 73 A CB -0.558 18.439 19.000 -0.004 0.000 0.819 73 A HN 0.492 nan 8.150 nan 0.000 0.442 74 I N -0.572 120.001 120.570 0.004 0.000 2.179 74 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 74 I C 2.480 178.599 176.117 0.004 0.000 1.088 74 I CA 1.571 62.873 61.300 0.003 0.000 1.357 74 I CB -0.290 37.714 38.000 0.006 0.000 1.051 74 I HN 0.281 nan 8.210 nan 0.000 0.409 75 K N 0.792 121.200 120.400 0.013 0.000 2.063 75 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 75 K C 2.186 178.790 176.600 0.008 0.000 1.048 75 K CA 1.415 57.712 56.287 0.016 0.000 0.928 75 K CB -0.170 32.345 32.500 0.025 0.000 0.713 75 K HN 0.177 nan 8.250 nan 0.000 0.442 76 K N 0.831 121.234 120.400 0.005 0.000 2.147 76 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 76 K C 1.372 177.972 176.600 -0.000 0.000 1.049 76 K CA 1.204 57.492 56.287 0.002 0.000 0.936 76 K CB 0.096 32.596 32.500 0.000 0.000 0.722 76 K HN 0.044 nan 8.250 nan 0.000 0.446 77 N N -0.499 118.200 118.700 -0.002 0.000 2.515 77 N HA -0.007 4.733 4.740 -0.000 0.000 0.185 77 N C 0.787 176.293 175.510 -0.006 0.000 1.109 77 N CA 1.140 54.188 53.050 -0.004 0.000 0.903 77 N CB 0.957 39.441 38.487 -0.006 0.000 0.969 77 N HN 0.491 nan 8.380 nan 0.000 0.450 78 G N -1.553 107.244 108.800 -0.006 0.000 2.205 78 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.180 78 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.180 78 G C -0.091 174.800 174.900 -0.015 0.000 1.004 78 G CA -0.074 45.021 45.100 -0.008 0.000 0.670 78 G HN 0.284 nan 8.290 nan 0.000 0.496 79 S N -0.070 115.618 115.700 -0.019 0.000 2.600 79 S HA 0.641 5.111 4.470 -0.000 0.000 0.300 79 S C -0.903 173.682 174.600 -0.025 0.000 1.087 79 S CA -0.594 57.582 58.200 -0.039 0.000 0.965 79 S CB 2.307 65.470 63.200 -0.062 0.000 1.089 79 S HN 0.302 nan 8.310 nan 0.000 0.496 80 D N 0.782 121.153 120.400 -0.047 0.000 2.313 80 D HA 0.706 5.346 4.640 -0.000 0.000 0.247 80 D C -0.446 175.887 176.300 0.055 0.000 1.094 80 D CA 0.022 54.045 54.000 0.039 0.000 0.925 80 D CB 1.336 42.205 40.800 0.115 0.000 1.188 80 D HN 0.683 nan 8.370 nan 0.000 0.430 81 A N 0.721 123.686 122.820 0.242 0.000 2.610 81 A HA 0.833 5.153 4.320 -0.000 0.000 0.291 81 A C -1.713 176.047 177.584 0.293 0.000 1.086 81 A CA -0.126 52.080 52.037 0.281 0.000 0.677 81 A CB 1.478 20.547 19.000 0.115 0.000 1.278 81 A HN 0.752 nan 8.150 nan 0.000 0.414 82 A N -0.529 122.430 122.820 0.232 0.000 2.566 82 A HA 0.654 4.974 4.320 -0.000 0.000 0.297 82 A C -0.382 177.249 177.584 0.079 0.000 1.059 82 A CA 0.055 52.142 52.037 0.082 0.000 0.691 82 A CB 0.337 19.290 19.000 -0.078 0.000 1.282 82 A HN 2.449 nan 8.150 nan 0.000 0.401 83 C N 0.720 120.063 119.300 0.072 0.000 2.358 83 C HA 0.916 5.376 4.460 -0.000 0.000 0.342 83 C C -0.194 174.875 174.990 0.131 0.000 1.234 83 C CA -0.745 58.357 59.018 0.139 0.000 1.969 83 C CB 0.128 27.975 27.740 0.180 0.000 2.346 83 C HN 0.767 nan 8.230 nan 0.000 0.525 84 V N 2.999 122.974 119.914 0.100 0.000 2.577 84 V HA 0.447 4.567 4.120 -0.000 0.000 0.303 84 V C -0.133 175.814 176.094 -0.245 0.000 1.042 84 V CA -0.426 61.845 62.300 -0.049 0.000 0.872 84 V CB 1.553 33.313 31.823 -0.105 0.000 0.998 84 V HN 0.969 nan 8.190 nan 0.000 0.423 85 K N 3.420 123.578 120.400 -0.404 0.000 2.258 85 K HA 0.773 5.093 4.320 -0.000 0.000 0.284 85 K C -0.436 175.941 176.600 -0.370 0.000 1.051 85 K CA -0.030 55.817 56.287 -0.734 0.000 0.923 85 K CB 1.070 33.170 32.500 -0.668 0.000 1.046 85 K HN 0.956 nan 8.250 nan 0.000 0.474 86 A N 3.653 126.277 122.820 -0.327 0.000 2.555 86 A HA 0.228 4.548 4.320 -0.000 0.000 0.297 86 A C -1.728 175.789 177.584 -0.111 0.000 1.060 86 A CA -0.943 50.995 52.037 -0.165 0.000 0.710 86 A CB 1.239 20.166 19.000 -0.121 0.000 1.282 86 A HN 0.735 nan 8.150 nan 0.000 0.399 87 N N 1.712 120.377 118.700 -0.059 0.000 2.425 87 N HA 0.306 5.046 4.740 -0.000 0.000 0.268 87 N C 1.002 176.523 175.510 0.018 0.000 0.991 87 N CA 0.042 53.082 53.050 -0.017 0.000 0.931 87 N CB 1.644 40.126 38.487 -0.009 0.000 1.130 87 N HN 1.089 nan 8.380 nan 0.000 0.493 88 V N 1.953 121.892 119.914 0.042 0.000 3.241 88 V HA 0.129 4.249 4.120 -0.000 0.000 0.269 88 V C 1.577 177.728 176.094 0.094 0.000 1.151 88 V CA 1.663 64.013 62.300 0.083 0.000 1.158 88 V CB -0.971 30.912 31.823 0.099 0.000 0.764 88 V HN 0.588 nan 8.190 nan 0.000 0.508 89 G N -0.061 108.780 108.800 0.068 0.000 2.813 89 G HA2 0.190 4.150 3.960 -0.000 0.000 0.209 89 G HA3 0.190 4.150 3.960 -0.000 0.000 0.209 89 G C 0.485 175.411 174.900 0.043 0.000 1.150 89 G CA 0.668 45.809 45.100 0.068 0.000 0.785 89 G HN 0.527 nan 8.290 nan 0.000 0.535 90 V N 1.345 121.277 119.914 0.030 0.000 2.325 90 V HA 0.137 4.257 4.120 -0.000 0.000 0.280 90 V C 1.345 177.437 176.094 -0.004 0.000 1.016 90 V CA -0.624 61.677 62.300 0.001 0.000 0.818 90 V CB 1.379 33.201 31.823 -0.001 0.000 1.019 90 V HN 0.003 nan 8.190 nan 0.000 0.434 91 V N 3.439 123.318 119.914 -0.059 0.000 2.380 91 V HA -0.227 3.893 4.120 -0.000 0.000 0.251 91 V C 2.293 178.374 176.094 -0.021 0.000 1.063 91 V CA 2.135 64.384 62.300 -0.085 0.000 1.055 91 V CB -0.454 31.176 31.823 -0.323 0.000 0.657 91 V HN 0.904 nan 8.190 nan 0.000 0.455 92 E N 0.087 120.270 120.200 -0.028 0.000 2.110 92 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 92 E C 1.883 178.493 176.600 0.017 0.000 0.988 92 E CA 1.363 57.761 56.400 -0.004 0.000 0.804 92 E CB -0.430 29.262 29.700 -0.014 0.000 0.745 92 E HN 0.597 nan 8.360 nan 0.000 0.458 93 D N -0.086 120.321 120.400 0.012 0.000 2.117 93 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 93 D C 1.824 178.147 176.300 0.038 0.000 0.982 93 D CA 0.741 54.745 54.000 0.007 0.000 0.828 93 D CB -0.097 40.699 40.800 -0.008 0.000 0.967 93 D HN 0.164 nan 8.370 nan 0.000 0.464 94 I N -0.008 120.615 120.570 0.088 0.000 2.179 94 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 94 I C 2.317 178.599 176.117 0.274 0.000 1.088 94 I CA 0.614 62.029 61.300 0.192 0.000 1.357 94 I CB -0.278 37.867 38.000 0.242 0.000 1.051 94 I HN -0.082 nan 8.210 nan 0.000 0.409 95 V N 1.071 121.098 119.914 0.188 0.000 2.287 95 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 95 V C 2.677 178.862 176.094 0.152 0.000 1.053 95 V CA 2.248 64.660 62.300 0.186 0.000 1.027 95 V CB -0.835 31.056 31.823 0.113 0.000 0.646 95 V HN 0.452 nan 8.190 nan 0.000 0.447 96 R N -0.162 120.387 120.500 0.081 0.000 2.081 96 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 96 R C 2.378 178.675 176.300 -0.006 0.000 1.131 96 R CA 2.189 58.307 56.100 0.030 0.000 0.960 96 R CB -0.338 29.963 30.300 0.003 0.000 0.856 96 R HN 0.539 nan 8.270 nan 0.000 0.436 97 M N -0.070 119.519 119.600 -0.018 0.000 2.108 97 M HA -0.183 4.296 4.480 -0.000 0.000 0.261 97 M C 1.432 177.603 176.300 -0.215 0.000 1.066 97 M CA 1.821 57.042 55.300 -0.131 0.000 1.107 97 M CB -0.149 32.342 32.600 -0.181 0.000 1.356 97 M HN 0.173 nan 8.290 nan 0.000 0.406 98 F N 0.858 120.734 119.950 -0.122 0.000 2.186 98 F HA -0.150 4.376 4.527 -0.000 0.000 0.299 98 F C 2.266 177.808 175.800 -0.429 0.000 1.090 98 F CA 1.698 59.537 58.000 -0.269 0.000 1.307 98 F CB -0.376 38.459 39.000 -0.275 0.000 1.019 98 F HN 0.253 nan 8.300 nan 0.000 0.489 99 E N -0.061 120.057 120.200 -0.138 0.000 2.072 99 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 99 E C 2.053 178.596 176.600 -0.095 0.000 0.985 99 E CA 1.334 57.664 56.400 -0.116 0.000 0.801 99 E CB -0.182 29.514 29.700 -0.006 0.000 0.750 99 E HN 0.499 nan 8.360 nan 0.000 0.452 100 E N 0.572 120.715 120.200 -0.095 0.000 2.072 100 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 100 E C 2.133 178.658 176.600 -0.126 0.000 0.985 100 E CA 0.793 57.133 56.400 -0.100 0.000 0.801 100 E CB -0.113 29.527 29.700 -0.100 0.000 0.750 100 E HN 0.214 nan 8.360 nan 0.000 0.452 101 A N 1.359 124.090 122.820 -0.149 0.000 1.883 101 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 101 A C 2.579 180.123 177.584 -0.066 0.000 1.186 101 A CA 2.024 53.984 52.037 -0.127 0.000 0.624 101 A CB -1.032 17.861 19.000 -0.177 0.000 0.822 101 A HN 0.238 nan 8.150 nan 0.000 0.444 102 V N -2.231 117.646 119.914 -0.061 0.000 2.626 102 V HA -0.184 3.936 4.120 -0.000 0.000 0.252 102 V C 1.988 178.075 176.094 -0.011 0.000 1.067 102 V CA 2.154 64.454 62.300 0.000 0.000 1.081 102 V CB -0.887 30.949 31.823 0.022 0.000 0.686 102 V HN 0.495 nan 8.190 nan 0.000 0.468 103 K N 0.478 120.847 120.400 -0.051 0.000 2.057 103 K HA 0.047 4.367 4.320 -0.000 0.000 0.206 103 K C 2.120 178.657 176.600 -0.105 0.000 1.050 103 K CA 1.918 58.170 56.287 -0.058 0.000 0.935 103 K CB -0.359 32.102 32.500 -0.065 0.000 0.715 103 K HN 0.474 nan 8.250 nan 0.000 0.439 104 I N -0.169 120.286 120.570 -0.193 0.000 2.113 104 I HA -0.255 3.915 4.170 -0.000 0.000 0.238 104 I C 1.466 177.315 176.117 -0.446 0.000 1.070 104 I CA 1.504 62.558 61.300 -0.410 0.000 1.332 104 I CB -0.072 37.540 38.000 -0.647 0.000 1.044 104 I HN 0.044 nan 8.210 nan 0.000 0.402 105 F N -0.148 119.794 119.950 -0.014 0.000 2.682 105 F HA 0.357 4.884 4.527 -0.000 0.000 0.308 105 F C 1.722 177.522 175.800 -0.001 0.000 1.093 105 F CA 0.285 58.280 58.000 -0.008 0.000 1.244 105 F CB 0.191 39.185 39.000 -0.009 0.000 1.052 105 F HN 0.181 nan 8.300 nan 0.000 0.573 106 G N 0.946 109.825 108.800 0.131 0.000 2.347 106 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.247 106 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.247 106 G C 0.459 175.413 174.900 0.090 0.000 1.037 106 G CA 0.671 45.825 45.100 0.090 0.000 0.622 106 G HN 0.521 nan 8.290 nan 0.000 0.521 107 K N -1.730 118.737 120.400 0.113 0.000 2.533 107 K HA 0.844 5.164 4.320 -0.000 0.000 0.284 107 K C -1.930 174.733 176.600 0.104 0.000 1.025 107 K CA -1.314 55.028 56.287 0.092 0.000 0.900 107 K CB 1.696 34.233 32.500 0.062 0.000 1.519 107 K HN 0.448 nan 8.250 nan 0.000 0.432 108 L N 1.727 123.006 121.223 0.094 0.000 2.482 108 L HA 0.352 4.692 4.340 -0.000 0.000 0.269 108 L C -0.725 176.185 176.870 0.066 0.000 0.967 108 L CA -0.038 54.861 54.840 0.099 0.000 0.851 108 L CB 1.821 43.976 42.059 0.160 0.000 1.242 108 L HN 0.879 nan 8.230 nan 0.000 0.404 109 D N 3.595 124.020 120.400 0.040 0.000 2.379 109 D HA 0.289 4.929 4.640 -0.000 0.000 0.218 109 D C 0.096 176.409 176.300 0.020 0.000 1.006 109 D CA 0.990 55.002 54.000 0.019 0.000 0.893 109 D CB 1.342 42.142 40.800 -0.000 0.000 1.019 109 D HN 0.284 nan 8.370 nan 0.000 0.503 110 I N 1.008 121.596 120.570 0.029 0.000 2.533 110 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 110 I C -0.957 175.194 176.117 0.058 0.000 1.056 110 I CA -0.777 60.539 61.300 0.028 0.000 1.057 110 I CB 3.229 41.232 38.000 0.005 0.000 1.240 110 I HN -0.393 nan 8.210 nan 0.000 0.423 111 V N 4.703 124.660 119.914 0.072 0.000 2.483 111 V HA 0.334 4.454 4.120 -0.000 0.000 0.297 111 V C -0.825 175.313 176.094 0.073 0.000 1.027 111 V CA -0.508 61.857 62.300 0.108 0.000 0.855 111 V CB 1.780 33.728 31.823 0.210 0.000 0.995 111 V HN 0.827 nan 8.190 nan 0.000 0.424 112 C N 3.562 122.899 119.300 0.061 0.000 2.264 112 C HA 0.454 4.914 4.460 -0.000 0.000 0.322 112 C C 0.950 175.974 174.990 0.057 0.000 1.210 112 C CA -0.568 58.478 59.018 0.047 0.000 1.539 112 C CB 0.505 28.265 27.740 0.034 0.000 2.167 112 C HN 0.857 nan 8.230 nan 0.000 0.463 113 S N 2.556 118.293 115.700 0.061 0.000 2.485 113 S HA 0.112 4.582 4.470 -0.000 0.000 0.312 113 S C 0.798 175.429 174.600 0.051 0.000 1.102 113 S CA -0.093 58.147 58.200 0.066 0.000 1.066 113 S CB -0.400 62.839 63.200 0.065 0.000 1.102 113 S HN 0.850 nan 8.310 nan 0.000 0.519 114 N N 3.314 122.045 118.700 0.051 0.000 2.460 114 N HA 0.141 4.881 4.740 -0.000 0.000 0.193 114 N C -0.120 175.422 175.510 0.054 0.000 1.080 114 N CA -0.084 52.995 53.050 0.048 0.000 0.869 114 N CB 0.374 38.889 38.487 0.046 0.000 1.201 114 N HN 0.445 nan 8.380 nan 0.000 0.457 115 S N -0.181 115.554 115.700 0.058 0.000 2.599 115 S HA 0.413 4.882 4.470 -0.000 0.000 0.303 115 S C 0.253 174.890 174.600 0.062 0.000 1.267 115 S CA 0.499 58.736 58.200 0.062 0.000 1.055 115 S CB 0.384 63.621 63.200 0.061 0.000 0.790 115 S HN 0.552 nan 8.310 nan 0.000 0.500 116 G N 0.506 109.350 108.800 0.074 0.000 2.601 116 G HA2 0.577 4.537 3.960 -0.000 0.000 0.291 116 G HA3 0.577 4.537 3.960 -0.000 0.000 0.291 116 G C -1.123 173.840 174.900 0.106 0.000 1.456 116 G CA -0.303 44.848 45.100 0.085 0.000 0.804 116 G HN 1.108 nan 8.290 nan 0.000 0.499 117 V N -2.101 117.886 119.914 0.122 0.000 2.962 117 V HA 0.910 5.030 4.120 -0.000 0.000 0.313 117 V C -0.670 175.505 176.094 0.134 0.000 1.099 117 V CA -1.092 61.271 62.300 0.106 0.000 0.971 117 V CB 1.283 33.151 31.823 0.075 0.000 1.028 117 V HN 1.215 nan 8.190 nan 0.000 0.430 118 V N 1.986 121.901 119.914 0.001 0.000 2.881 118 V HA 0.937 5.057 4.120 -0.000 0.000 0.316 118 V C -0.159 175.865 176.094 -0.116 0.000 1.070 118 V CA 0.453 62.593 62.300 -0.266 0.000 0.976 118 V CB 2.265 33.838 31.823 -0.416 0.000 1.038 118 V HN 1.511 nan 8.190 nan 0.000 0.446 119 S N 3.731 119.316 115.700 -0.192 0.000 2.537 119 S HA 0.769 5.239 4.470 -0.000 0.000 0.270 119 S C -1.734 172.785 174.600 -0.136 0.000 1.142 119 S CA -0.399 57.774 58.200 -0.045 0.000 0.870 119 S CB 1.371 64.576 63.200 0.008 0.000 1.112 119 S HN 0.564 nan 8.310 nan 0.000 0.466 120 F N 1.261 121.240 119.950 0.047 0.000 2.565 120 F HA 0.805 5.332 4.527 -0.000 0.000 0.313 120 F C 0.600 176.428 175.800 0.047 0.000 1.091 120 F CA 0.103 58.130 58.000 0.045 0.000 0.915 120 F CB 2.707 41.648 39.000 -0.097 0.000 1.208 120 F HN 0.933 nan 8.300 nan 0.000 0.453 121 G N 1.656 110.610 108.800 0.257 0.000 2.380 121 G HA2 0.156 4.116 3.960 -0.000 0.000 0.305 121 G HA3 0.156 4.116 3.960 -0.000 0.000 0.305 121 G C -2.131 172.885 174.900 0.194 0.000 1.672 121 G CA -0.965 44.252 45.100 0.195 0.000 0.904 121 G HN 0.767 nan 8.290 nan 0.000 0.686 122 H N 1.915 121.041 119.070 0.093 0.000 2.972 122 H HA 0.095 4.651 4.556 -0.000 0.000 0.343 122 H C 1.733 177.104 175.328 0.071 0.000 1.054 122 H CA 1.078 57.171 56.048 0.076 0.000 1.412 122 H CB 1.806 31.599 29.762 0.053 0.000 1.385 122 H HN 0.473 nan 8.280 nan 0.000 0.600 123 V N 5.969 125.937 119.914 0.089 0.000 2.439 123 V HA -0.327 3.793 4.120 -0.000 0.000 0.253 123 V C 2.439 178.667 176.094 0.224 0.000 1.074 123 V CA 2.772 65.152 62.300 0.134 0.000 1.076 123 V CB -0.515 31.327 31.823 0.032 0.000 0.664 123 V HN 0.895 nan 8.190 nan 0.000 0.461 124 K N -0.905 119.748 120.400 0.421 0.000 2.209 124 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 124 K C 1.395 178.053 176.600 0.098 0.000 1.048 124 K CA 1.975 58.373 56.287 0.185 0.000 0.940 124 K CB -0.405 32.118 32.500 0.039 0.000 0.729 124 K HN 0.474 nan 8.250 nan 0.000 0.451 125 D N 1.165 121.638 120.400 0.122 0.000 2.360 125 D HA 0.046 4.686 4.640 -0.000 0.000 0.210 125 D C 0.039 176.392 176.300 0.088 0.000 1.047 125 D CA 0.091 54.139 54.000 0.081 0.000 0.854 125 D CB 0.410 41.256 40.800 0.076 0.000 0.936 125 D HN -0.024 nan 8.370 nan 0.000 0.514 126 V N 2.622 122.602 119.914 0.110 0.000 2.529 126 V HA 0.054 4.174 4.120 -0.000 0.000 0.292 126 V C 1.081 177.229 176.094 0.090 0.000 1.028 126 V CA 0.112 62.481 62.300 0.115 0.000 1.074 126 V CB 0.656 32.567 31.823 0.147 0.000 0.958 126 V HN 0.186 nan 8.190 nan 0.000 0.481 127 T N 3.257 117.867 114.554 0.093 0.000 2.934 127 T HA 0.404 4.754 4.350 -0.000 0.000 0.283 127 T C -1.839 172.917 174.700 0.092 0.000 1.005 127 T CA -2.073 60.070 62.100 0.071 0.000 1.041 127 T CB 1.796 70.702 68.868 0.063 0.000 1.042 127 T HN 0.368 nan 8.240 nan 0.000 0.505 128 P HA -0.107 nan 4.420 nan 0.000 0.218 128 P C 1.566 178.941 177.300 0.125 0.000 1.148 128 P CA 0.859 63.991 63.100 0.054 0.000 0.822 128 P CB 0.107 31.808 31.700 0.002 0.000 0.784 129 E N 0.133 120.393 120.200 0.099 0.000 2.106 129 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 129 E C 1.928 178.605 176.600 0.128 0.000 0.984 129 E CA 1.218 57.679 56.400 0.102 0.000 0.806 129 E CB -0.880 28.863 29.700 0.072 0.000 0.750 129 E HN 0.285 nan 8.360 nan 0.000 0.458 130 E N 0.798 121.080 120.200 0.136 0.000 2.047 130 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 130 E C 1.852 178.561 176.600 0.182 0.000 0.987 130 E CA 0.711 57.194 56.400 0.138 0.000 0.799 130 E CB -0.522 29.254 29.700 0.127 0.000 0.752 130 E HN 0.238 nan 8.360 nan 0.000 0.449 131 F N 1.409 121.408 119.950 0.081 0.000 2.069 131 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 131 F C 1.686 177.581 175.800 0.158 0.000 1.113 131 F CA 2.202 60.265 58.000 0.105 0.000 1.214 131 F CB -0.311 38.685 39.000 -0.006 0.000 0.978 131 F HN 0.041 nan 8.300 nan 0.000 0.474 132 D N -0.073 120.555 120.400 0.378 0.000 2.144 132 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 132 D C 2.365 178.764 176.300 0.165 0.000 0.984 132 D CA 1.110 55.274 54.000 0.273 0.000 0.834 132 D CB -0.523 40.405 40.800 0.214 0.000 0.955 132 D HN 0.329 nan 8.370 nan 0.000 0.465 133 R N 0.795 121.374 120.500 0.131 0.000 2.083 133 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 133 R C 2.043 178.384 176.300 0.069 0.000 1.137 133 R CA 1.193 57.349 56.100 0.093 0.000 0.951 133 R CB -0.208 30.142 30.300 0.083 0.000 0.851 133 R HN 0.039 nan 8.270 nan 0.000 0.434 134 V N 0.381 120.325 119.914 0.049 0.000 2.323 134 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 134 V C 2.087 178.118 176.094 -0.104 0.000 1.041 134 V CA 1.663 63.952 62.300 -0.019 0.000 1.025 134 V CB -0.612 31.187 31.823 -0.039 0.000 0.656 134 V HN 0.215 nan 8.190 nan 0.000 0.451 135 F N 0.874 120.678 119.950 -0.242 0.000 2.234 135 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 135 F C 2.589 178.370 175.800 -0.032 0.000 1.087 135 F CA 1.852 59.727 58.000 -0.208 0.000 1.340 135 F CB -0.928 37.858 39.000 -0.357 0.000 1.031 135 F HN 0.076 nan 8.300 nan 0.000 0.500 136 T N 0.303 114.951 114.554 0.158 0.000 2.788 136 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 136 T C 2.104 176.873 174.700 0.115 0.000 1.044 136 T CA 1.415 63.604 62.100 0.148 0.000 1.139 136 T CB -0.254 68.690 68.868 0.127 0.000 0.867 136 T HN 0.169 nan 8.240 nan 0.000 0.454 137 I N 0.783 121.394 120.570 0.067 0.000 2.385 137 I HA -0.024 4.146 4.170 -0.000 0.000 0.244 137 I C 2.193 178.328 176.117 0.029 0.000 1.089 137 I CA 0.655 61.989 61.300 0.057 0.000 1.410 137 I CB -0.170 37.859 38.000 0.047 0.000 1.117 137 I HN 0.069 nan 8.210 nan 0.000 0.429 138 N N 0.237 118.903 118.700 -0.055 0.000 2.331 138 N HA -0.073 4.667 4.740 -0.000 0.000 0.180 138 N C 1.530 176.968 175.510 -0.120 0.000 1.019 138 N CA 1.459 54.432 53.050 -0.128 0.000 0.881 138 N CB -0.159 38.158 38.487 -0.284 0.000 0.972 138 N HN 0.330 nan 8.380 nan 0.000 0.435 139 T N -0.607 113.890 114.554 -0.095 0.000 3.151 139 T HA 0.138 4.488 4.350 -0.000 0.000 0.239 139 T C 1.832 176.706 174.700 0.291 0.000 0.979 139 T CA -0.141 61.997 62.100 0.064 0.000 1.194 139 T CB 0.635 69.442 68.868 -0.102 0.000 0.982 139 T HN 0.020 nan 8.240 nan 0.000 0.428 140 R N 1.040 121.697 120.500 0.262 0.000 2.073 140 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 140 R C 2.589 179.125 176.300 0.393 0.000 1.134 140 R CA 1.764 58.068 56.100 0.340 0.000 0.952 140 R CB -0.795 29.702 30.300 0.328 0.000 0.850 140 R HN 0.409 nan 8.270 nan 0.000 0.433 141 G N 0.327 109.293 108.800 0.276 0.000 2.446 141 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 141 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 141 G C 1.263 176.292 174.900 0.216 0.000 1.168 141 G CA 0.563 45.810 45.100 0.246 0.000 0.771 141 G HN 0.401 nan 8.290 nan 0.000 0.551 142 Q N -0.862 119.039 119.800 0.167 0.000 2.124 142 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 142 Q C 2.255 178.271 176.000 0.027 0.000 0.977 142 Q CA 1.011 56.883 55.803 0.116 0.000 0.850 142 Q CB -0.245 28.569 28.738 0.127 0.000 0.901 142 Q HN 0.548 nan 8.270 nan 0.000 0.429 143 F N 0.353 120.220 119.950 -0.138 0.000 2.102 143 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 143 F C 1.587 177.068 175.800 -0.532 0.000 1.105 143 F CA 1.361 59.048 58.000 -0.522 0.000 1.239 143 F CB -0.129 38.414 39.000 -0.762 0.000 0.991 143 F HN -0.062 nan 8.300 nan 0.000 0.474 144 F N -0.791 119.236 119.950 0.129 0.000 2.407 144 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 144 F C 2.213 178.002 175.800 -0.019 0.000 1.097 144 F CA 0.703 58.738 58.000 0.059 0.000 1.422 144 F CB -0.998 38.088 39.000 0.144 0.000 1.067 144 F HN -0.208 nan 8.300 nan 0.000 0.539 145 V N -0.199 119.794 119.914 0.132 0.000 2.358 145 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 145 V C 2.566 178.640 176.094 -0.034 0.000 1.047 145 V CA 1.736 64.142 62.300 0.177 0.000 1.035 145 V CB -1.093 30.856 31.823 0.210 0.000 0.658 145 V HN 0.332 nan 8.190 nan 0.000 0.452 146 A N -0.092 122.624 122.820 -0.174 0.000 1.902 146 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 146 A C 2.395 179.775 177.584 -0.341 0.000 1.181 146 A CA 2.053 53.922 52.037 -0.280 0.000 0.623 146 A CB -0.572 18.166 19.000 -0.437 0.000 0.818 146 A HN 0.479 nan 8.150 nan 0.000 0.443 147 R N -0.478 119.760 120.500 -0.437 0.000 2.080 147 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 147 R C 1.895 178.076 176.300 -0.198 0.000 1.137 147 R CA 1.737 57.645 56.100 -0.320 0.000 0.943 147 R CB -0.229 29.934 30.300 -0.227 0.000 0.846 147 R HN 0.444 nan 8.270 nan 0.000 0.431 148 E N 0.249 120.279 120.200 -0.284 0.000 2.150 148 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 148 E C 1.830 177.955 176.600 -0.793 0.000 0.985 148 E CA 1.140 57.247 56.400 -0.489 0.000 0.814 148 E CB -0.229 29.122 29.700 -0.580 0.000 0.752 148 E HN 0.464 nan 8.360 nan 0.000 0.466 149 A N 0.782 123.124 122.820 -0.796 0.000 1.877 149 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 149 A C 2.172 179.640 177.584 -0.195 0.000 1.186 149 A CA 1.532 53.309 52.037 -0.433 0.000 0.620 149 A CB -0.925 18.010 19.000 -0.107 0.000 0.822 149 A HN 0.358 nan 8.150 nan 0.000 0.443 150 Y N 0.991 121.138 120.300 -0.254 0.000 2.128 150 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 150 Y C 2.197 177.985 175.900 -0.186 0.000 1.154 150 Y CA 2.400 60.385 58.100 -0.191 0.000 1.149 150 Y CB -0.287 38.049 38.460 -0.206 0.000 0.976 150 Y HN 0.287 nan 8.280 nan 0.000 0.505 151 K N -1.121 119.097 120.400 -0.303 0.000 2.057 151 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 151 K C 1.828 178.104 176.600 -0.540 0.000 1.049 151 K CA 1.671 57.693 56.287 -0.442 0.000 0.931 151 K CB -0.310 31.958 32.500 -0.386 0.000 0.714 151 K HN 0.516 nan 8.250 nan 0.000 0.440 152 H N -0.165 118.780 119.070 -0.208 0.000 2.582 152 H HA 0.158 4.714 4.556 -0.000 0.000 0.269 152 H C 0.673 175.961 175.328 -0.067 0.000 0.962 152 H CA 0.015 56.009 56.048 -0.090 0.000 1.230 152 H CB 0.183 29.966 29.762 0.036 0.000 1.445 152 H HN 0.036 nan 8.280 nan 0.000 0.528 153 L N 2.168 123.379 121.223 -0.021 0.000 2.483 153 L HA -0.045 4.295 4.340 -0.000 0.000 0.276 153 L C 0.943 177.778 176.870 -0.058 0.000 1.213 153 L CA 0.119 54.949 54.840 -0.016 0.000 0.843 153 L CB 0.613 42.648 42.059 -0.040 0.000 1.107 153 L HN 0.063 nan 8.230 nan 0.000 0.487 154 E N 2.178 122.366 120.200 -0.019 0.000 2.408 154 E HA 0.117 4.467 4.350 -0.000 0.000 0.259 154 E C -0.068 176.505 176.600 -0.046 0.000 1.110 154 E CA -0.343 56.041 56.400 -0.027 0.000 0.929 154 E CB 0.687 30.384 29.700 -0.005 0.000 0.971 154 E HN 0.232 nan 8.360 nan 0.000 0.438 155 I N 1.114 121.657 120.570 -0.045 0.000 2.683 155 I HA -0.010 4.160 4.170 -0.000 0.000 0.286 155 I C 1.524 177.631 176.117 -0.016 0.000 1.175 155 I CA 1.071 62.349 61.300 -0.037 0.000 1.429 155 I CB -0.390 37.594 38.000 -0.027 0.000 1.371 155 I HN 0.788 nan 8.210 nan 0.000 0.569 156 G N 4.456 113.252 108.800 -0.007 0.000 2.141 156 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.242 156 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.242 156 G C 0.649 175.548 174.900 -0.002 0.000 0.982 156 G CA 0.057 45.160 45.100 0.005 0.000 0.662 156 G HN 1.031 nan 8.290 nan 0.000 0.527 157 G N -0.836 107.958 108.800 -0.010 0.000 2.583 157 G HA2 0.544 4.504 3.960 -0.000 0.000 0.275 157 G HA3 0.544 4.504 3.960 -0.000 0.000 0.275 157 G C 0.031 174.926 174.900 -0.009 0.000 1.342 157 G CA -0.363 44.732 45.100 -0.009 0.000 1.030 157 G HN 0.424 nan 8.290 nan 0.000 0.520 158 R N -1.082 119.414 120.500 -0.006 0.000 2.564 158 R HA 0.419 4.759 4.340 -0.000 0.000 0.284 158 R C -1.816 174.485 176.300 0.001 0.000 1.031 158 R CA -0.818 55.274 56.100 -0.013 0.000 0.904 158 R CB 1.653 31.936 30.300 -0.029 0.000 1.199 158 R HN 0.355 nan 8.270 nan 0.000 0.443 159 L N 3.983 125.202 121.223 -0.005 0.000 2.372 159 L HA 0.572 4.912 4.340 -0.000 0.000 0.274 159 L C -1.322 175.546 176.870 -0.005 0.000 0.988 159 L CA -0.450 54.392 54.840 0.003 0.000 0.833 159 L CB 1.358 43.413 42.059 -0.007 0.000 1.236 159 L HN 0.563 nan 8.230 nan 0.000 0.410 160 I N 6.027 126.601 120.570 0.007 0.000 2.382 160 I HA 0.409 4.579 4.170 -0.000 0.000 0.286 160 I C -0.484 175.644 176.117 0.018 0.000 1.002 160 I CA -0.186 61.118 61.300 0.006 0.000 1.135 160 I CB 1.415 39.419 38.000 0.006 0.000 1.288 160 I HN 0.435 nan 8.210 nan 0.000 0.448 161 L N 5.504 126.737 121.223 0.017 0.000 2.360 161 L HA 0.559 4.899 4.340 -0.000 0.000 0.271 161 L C -0.097 176.784 176.870 0.018 0.000 1.057 161 L CA -0.793 54.062 54.840 0.025 0.000 0.803 161 L CB 1.254 43.335 42.059 0.037 0.000 1.207 161 L HN 0.528 nan 8.230 nan 0.000 0.445 162 M N 1.682 121.292 119.600 0.016 0.000 2.055 162 M HA 0.460 4.940 4.480 -0.000 0.000 0.347 162 M C -0.000 176.280 176.300 -0.033 0.000 1.123 162 M CA -0.253 55.049 55.300 0.003 0.000 1.035 162 M CB 0.637 33.247 32.600 0.017 0.000 1.484 162 M HN 0.560 nan 8.290 nan 0.000 0.428 163 G N 1.867 110.640 108.800 -0.044 0.000 2.849 163 G HA2 0.760 4.720 3.960 -0.000 0.000 0.174 163 G HA3 0.760 4.720 3.960 -0.000 0.000 0.174 163 G C -1.136 173.711 174.900 -0.088 0.000 1.370 163 G CA -0.254 44.790 45.100 -0.093 0.000 1.040 163 G HN 0.770 nan 8.290 nan 0.000 0.582 164 S N -2.495 113.149 115.700 -0.093 0.000 2.586 164 S HA 0.154 4.624 4.470 -0.000 0.000 0.277 164 S C 0.633 175.203 174.600 -0.049 0.000 1.131 164 S CA -0.279 57.891 58.200 -0.051 0.000 0.848 164 S CB 0.998 64.169 63.200 -0.048 0.000 1.091 164 S HN 0.824 nan 8.310 nan 0.000 0.453 165 I N 2.860 123.411 120.570 -0.032 0.000 2.530 165 I HA -0.121 4.048 4.170 -0.000 0.000 0.257 165 I C 2.223 178.329 176.117 -0.018 0.000 1.179 165 I CA 2.333 63.609 61.300 -0.041 0.000 1.440 165 I CB -0.176 37.775 38.000 -0.082 0.000 1.087 165 I HN 0.932 nan 8.210 nan 0.000 0.440 166 T N -2.289 112.277 114.554 0.020 0.000 3.007 166 T HA -0.045 4.305 4.350 -0.000 0.000 0.270 166 T C 1.907 176.585 174.700 -0.036 0.000 1.107 166 T CA 0.813 62.949 62.100 0.061 0.000 1.118 166 T CB -1.012 67.962 68.868 0.176 0.000 0.889 166 T HN 0.454 nan 8.240 nan 0.000 0.506 167 G N 0.929 109.675 108.800 -0.090 0.000 2.432 167 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.219 167 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.219 167 G C 1.492 176.355 174.900 -0.063 0.000 1.135 167 G CA 0.573 45.607 45.100 -0.111 0.000 0.767 167 G HN 0.623 nan 8.290 nan 0.000 0.550 168 Q N -0.621 119.157 119.800 -0.036 0.000 2.214 168 Q HA 0.446 4.786 4.340 -0.000 0.000 0.229 168 Q C 1.054 177.056 176.000 0.004 0.000 0.835 168 Q CA -0.195 55.597 55.803 -0.018 0.000 0.953 168 Q CB 1.034 29.761 28.738 -0.019 0.000 1.131 168 Q HN 0.380 nan 8.270 nan 0.000 0.501 169 A N 1.372 124.202 122.820 0.017 0.000 2.561 169 A HA -0.024 4.296 4.320 -0.000 0.000 0.234 169 A C 0.541 178.157 177.584 0.054 0.000 1.055 169 A CA 0.579 52.642 52.037 0.043 0.000 0.756 169 A CB 0.318 19.365 19.000 0.078 0.000 0.986 169 A HN 0.212 nan 8.150 nan 0.000 0.505 170 K N 1.142 121.578 120.400 0.060 0.000 2.402 170 K HA 0.318 4.638 4.320 -0.000 0.000 0.204 170 K C 0.709 177.353 176.600 0.075 0.000 1.056 170 K CA 0.769 57.092 56.287 0.059 0.000 1.069 170 K CB 0.824 33.352 32.500 0.046 0.000 0.888 170 K HN 0.711 nan 8.250 nan 0.000 0.546 171 A N 0.949 123.829 122.820 0.099 0.000 2.624 171 A HA 0.223 4.543 4.320 -0.000 0.000 0.287 171 A C -0.132 177.535 177.584 0.139 0.000 1.087 171 A CA -0.244 51.861 52.037 0.113 0.000 0.964 171 A CB 0.662 19.735 19.000 0.122 0.000 1.231 171 A HN -0.028 nan 8.150 nan 0.000 0.551 172 V N 2.695 122.703 119.914 0.156 0.000 2.334 172 V HA 0.302 4.422 4.120 -0.000 0.000 0.267 172 V C -2.323 173.853 176.094 0.136 0.000 1.040 172 V CA -1.325 61.079 62.300 0.174 0.000 0.866 172 V CB 0.611 32.585 31.823 0.252 0.000 1.019 172 V HN 0.334 nan 8.190 nan 0.000 0.468 173 P HA 0.344 nan 4.420 nan 0.000 0.276 173 P C -0.203 177.173 177.300 0.126 0.000 1.244 173 P CA -0.731 62.416 63.100 0.079 0.000 0.801 173 P CB 0.297 32.028 31.700 0.051 0.000 1.006 174 K N -0.263 120.188 120.400 0.086 0.000 3.148 174 K HA -0.239 4.080 4.320 -0.000 0.000 0.267 174 K C -0.007 176.719 176.600 0.210 0.000 0.996 174 K CA 0.519 56.890 56.287 0.141 0.000 0.737 174 K CB -1.840 30.781 32.500 0.202 0.000 1.308 174 K HN 0.568 nan 8.250 nan 0.000 0.470 175 H N -1.835 117.211 119.070 -0.039 0.000 3.007 175 H HA 0.398 4.954 4.556 -0.000 0.000 0.251 175 H C 1.215 176.501 175.328 -0.069 0.000 1.188 175 H CA 0.358 56.297 56.048 -0.181 0.000 1.017 175 H CB 0.487 30.124 29.762 -0.208 0.000 1.805 175 H HN 0.291 nan 8.280 nan 0.000 0.659 176 A N -0.154 122.681 122.820 0.024 0.000 1.902 176 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 176 A C 2.164 179.761 177.584 0.023 0.000 1.181 176 A CA 1.890 53.939 52.037 0.020 0.000 0.623 176 A CB -0.647 18.383 19.000 0.050 0.000 0.818 176 A HN 0.204 nan 8.150 nan 0.000 0.443 177 V N -1.444 118.497 119.914 0.045 0.000 2.237 177 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 177 V C 2.364 178.420 176.094 -0.065 0.000 1.046 177 V CA 2.183 64.537 62.300 0.090 0.000 1.007 177 V CB -1.149 30.734 31.823 0.099 0.000 0.638 177 V HN 0.707 nan 8.190 nan 0.000 0.445 178 Y N 1.398 121.481 120.300 -0.362 0.000 2.145 178 Y HA -0.243 4.306 4.550 -0.000 0.000 0.286 178 Y C 2.776 178.385 175.900 -0.485 0.000 1.145 178 Y CA 1.922 59.723 58.100 -0.499 0.000 1.148 178 Y CB -0.422 37.619 38.460 -0.698 0.000 0.981 178 Y HN 0.199 nan 8.280 nan 0.000 0.507 179 S N 0.103 115.523 115.700 -0.467 0.000 2.359 179 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 179 S C 2.223 176.636 174.600 -0.312 0.000 1.035 179 S CA 1.307 59.289 58.200 -0.364 0.000 1.018 179 S CB -1.220 61.880 63.200 -0.165 0.000 0.876 179 S HN 0.740 nan 8.310 nan 0.000 0.448 180 G N 1.516 110.204 108.800 -0.187 0.000 2.422 180 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 180 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 180 G C 1.664 176.415 174.900 -0.249 0.000 1.146 180 G CA 1.358 46.420 45.100 -0.063 0.000 0.769 180 G HN 0.665 nan 8.290 nan 0.000 0.547 181 S N 0.326 115.621 115.700 -0.675 0.000 2.399 181 S HA -0.019 4.451 4.470 -0.000 0.000 0.231 181 S C 2.134 176.315 174.600 -0.698 0.000 1.022 181 S CA 1.340 58.826 58.200 -1.191 0.000 0.983 181 S CB -0.078 62.295 63.200 -1.378 0.000 0.803 181 S HN 0.201 nan 8.310 nan 0.000 0.480 182 K N 1.164 121.194 120.400 -0.616 0.000 2.166 182 K HA 0.224 4.544 4.320 -0.000 0.000 0.201 182 K C 2.386 178.786 176.600 -0.333 0.000 1.052 182 K CA 1.050 57.050 56.287 -0.478 0.000 0.969 182 K CB -1.250 30.912 32.500 -0.563 0.000 0.761 182 K HN 0.497 nan 8.250 nan 0.000 0.459 183 G N 1.379 110.002 108.800 -0.294 0.000 2.422 183 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 183 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 183 G C 1.659 176.409 174.900 -0.250 0.000 1.146 183 G CA 1.066 46.039 45.100 -0.212 0.000 0.769 183 G HN 0.341 nan 8.290 nan 0.000 0.547 184 A N 0.992 123.612 122.820 -0.333 0.000 2.019 184 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 184 A C 2.261 179.394 177.584 -0.752 0.000 1.164 184 A CA 1.235 52.956 52.037 -0.526 0.000 0.644 184 A CB -0.237 18.428 19.000 -0.558 0.000 0.805 184 A HN 0.296 nan 8.150 nan 0.000 0.449 185 I N 0.322 120.608 120.570 -0.474 0.000 2.361 185 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 185 I C 2.193 178.248 176.117 -0.103 0.000 1.133 185 I CA 1.344 62.510 61.300 -0.223 0.000 1.413 185 I CB -1.703 36.234 38.000 -0.106 0.000 1.073 185 I HN 0.481 nan 8.210 nan 0.000 0.424 186 E N 0.497 120.614 120.200 -0.138 0.000 2.077 186 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 186 E C 2.108 178.678 176.600 -0.050 0.000 0.989 186 E CA 1.847 58.202 56.400 -0.076 0.000 0.800 186 E CB -0.182 29.468 29.700 -0.084 0.000 0.746 186 E HN 0.437 nan 8.360 nan 0.000 0.452 187 T N 0.978 115.475 114.554 -0.096 0.000 2.777 187 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 187 T C 1.462 176.223 174.700 0.101 0.000 1.040 187 T CA 0.785 62.863 62.100 -0.035 0.000 1.141 187 T CB -0.242 68.575 68.868 -0.085 0.000 0.868 187 T HN 0.051 nan 8.240 nan 0.000 0.444 188 F N 1.990 121.935 119.950 -0.009 0.000 2.126 188 F HA -0.005 4.522 4.527 -0.000 0.000 0.299 188 F C 2.693 178.470 175.800 -0.039 0.000 1.096 188 F CA 0.213 58.211 58.000 -0.002 0.000 1.255 188 F CB -1.473 37.532 39.000 0.009 0.000 0.997 188 F HN 0.161 nan 8.300 nan 0.000 0.479 189 A N 0.154 123.066 122.820 0.154 0.000 1.883 189 A HA -0.219 4.100 4.320 -0.000 0.000 0.217 189 A C 2.436 180.030 177.584 0.018 0.000 1.186 189 A CA 1.754 53.823 52.037 0.053 0.000 0.624 189 A CB -0.719 18.294 19.000 0.022 0.000 0.822 189 A HN 0.300 nan 8.150 nan 0.000 0.444 190 R N -1.064 119.447 120.500 0.019 0.000 2.073 190 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 190 R C 2.286 178.583 176.300 -0.004 0.000 1.134 190 R CA 1.730 57.827 56.100 -0.005 0.000 0.952 190 R CB -0.728 29.568 30.300 -0.006 0.000 0.850 190 R HN 0.627 nan 8.270 nan 0.000 0.433 191 C N 0.155 119.472 119.300 0.029 0.000 2.457 191 C HA 0.039 4.499 4.460 -0.000 0.000 0.278 191 C C 2.574 177.547 174.990 -0.028 0.000 1.309 191 C CA 0.474 59.502 59.018 0.017 0.000 1.735 191 C CB -0.552 27.229 27.740 0.068 0.000 1.992 191 C HN 0.476 nan 8.230 nan 0.000 0.493 192 M N 1.025 120.601 119.600 -0.039 0.000 2.319 192 M HA -0.030 4.449 4.480 -0.000 0.000 0.265 192 M C 2.485 178.730 176.300 -0.092 0.000 1.068 192 M CA 1.435 56.668 55.300 -0.113 0.000 1.118 192 M CB -0.431 32.074 32.600 -0.158 0.000 1.395 192 M HN 0.399 nan 8.290 nan 0.000 0.435 193 A N 0.975 123.758 122.820 -0.061 0.000 1.940 193 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 193 A C 2.049 179.597 177.584 -0.060 0.000 1.176 193 A CA 1.455 53.457 52.037 -0.059 0.000 0.631 193 A CB -0.823 18.139 19.000 -0.065 0.000 0.814 193 A HN 0.453 nan 8.150 nan 0.000 0.446 194 I N -0.305 120.228 120.570 -0.062 0.000 2.133 194 I HA -0.217 3.953 4.170 -0.000 0.000 0.238 194 I C 2.040 178.119 176.117 -0.063 0.000 1.074 194 I CA 1.559 62.825 61.300 -0.058 0.000 1.342 194 I CB -0.569 37.400 38.000 -0.051 0.000 1.053 194 I HN 0.203 nan 8.210 nan 0.000 0.404 195 D N 0.840 121.180 120.400 -0.100 0.000 2.092 195 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 195 D C 2.269 178.481 176.300 -0.146 0.000 0.994 195 D CA 1.554 55.459 54.000 -0.158 0.000 0.828 195 D CB -0.260 40.386 40.800 -0.257 0.000 0.963 195 D HN 0.293 nan 8.370 nan 0.000 0.450 196 M N 0.219 119.753 119.600 -0.111 0.000 2.460 196 M HA 0.009 4.489 4.480 -0.000 0.000 0.263 196 M C 2.045 178.417 176.300 0.121 0.000 1.071 196 M CA 0.613 55.962 55.300 0.081 0.000 1.096 196 M CB -0.112 32.541 32.600 0.089 0.000 1.408 196 M HN -0.051 nan 8.290 nan 0.000 0.463 197 A N 1.405 124.249 122.820 0.040 0.000 2.125 197 A HA -0.181 4.138 4.320 -0.000 0.000 0.219 197 A C 1.489 179.112 177.584 0.064 0.000 1.156 197 A CA 1.825 53.886 52.037 0.039 0.000 0.671 197 A CB -0.777 18.227 19.000 0.007 0.000 0.794 197 A HN 0.633 nan 8.150 nan 0.000 0.459 198 D N -0.639 119.813 120.400 0.086 0.000 2.378 198 D HA -0.104 4.535 4.640 -0.000 0.000 0.222 198 D C 1.086 177.445 176.300 0.098 0.000 0.980 198 D CA 1.108 55.163 54.000 0.091 0.000 0.907 198 D CB -0.184 40.668 40.800 0.086 0.000 0.899 198 D HN 0.438 nan 8.370 nan 0.000 0.527 199 K N -0.274 120.189 120.400 0.106 0.000 2.506 199 K HA 0.141 4.461 4.320 -0.000 0.000 0.204 199 K C -0.201 176.412 176.600 0.021 0.000 1.045 199 K CA -0.476 55.826 56.287 0.026 0.000 1.074 199 K CB 0.687 33.138 32.500 -0.082 0.000 0.842 199 K HN -0.205 nan 8.250 nan 0.000 0.514 200 K N 0.330 120.758 120.400 0.046 0.000 3.088 200 K HA -0.201 4.119 4.320 -0.000 0.000 0.273 200 K C -0.275 176.346 176.600 0.035 0.000 1.111 200 K CA 0.882 57.197 56.287 0.047 0.000 0.803 200 K CB -2.275 30.252 32.500 0.045 0.000 1.226 200 K HN 0.358 nan 8.250 nan 0.000 0.485 201 I N 1.829 122.419 120.570 0.034 0.000 2.365 201 I HA 0.056 4.226 4.170 -0.000 0.000 0.291 201 I C 1.232 177.356 176.117 0.012 0.000 1.004 201 I CA -0.391 60.922 61.300 0.022 0.000 1.311 201 I CB 1.272 39.293 38.000 0.036 0.000 1.401 201 I HN 0.106 nan 8.210 nan 0.000 0.491 202 T N 3.644 118.194 114.554 -0.006 0.000 2.882 202 T HA 0.609 4.959 4.350 -0.000 0.000 0.287 202 T C -0.420 174.261 174.700 -0.031 0.000 0.992 202 T CA -0.668 61.416 62.100 -0.027 0.000 1.076 202 T CB 1.493 70.337 68.868 -0.040 0.000 0.961 202 T HN 0.242 nan 8.240 nan 0.000 0.490 203 V N 4.311 124.202 119.914 -0.039 0.000 2.443 203 V HA 0.550 4.670 4.120 -0.000 0.000 0.293 203 V C -0.536 175.538 176.094 -0.033 0.000 1.021 203 V CA -0.913 61.366 62.300 -0.035 0.000 0.848 203 V CB 1.289 33.088 31.823 -0.040 0.000 0.998 203 V HN 0.963 nan 8.190 nan 0.000 0.424 204 N N 2.125 120.810 118.700 -0.025 0.000 2.455 204 N HA 0.657 5.397 4.740 -0.000 0.000 0.278 204 N C -1.553 173.956 175.510 -0.002 0.000 1.291 204 N CA -0.455 52.586 53.050 -0.016 0.000 0.780 204 N CB 3.011 41.487 38.487 -0.019 0.000 1.520 204 N HN 0.444 nan 8.380 nan 0.000 0.486 205 V N 1.053 120.969 119.914 0.003 0.000 2.540 205 V HA 0.520 4.640 4.120 -0.000 0.000 0.302 205 V C -0.569 175.530 176.094 0.008 0.000 1.035 205 V CA -0.638 61.665 62.300 0.005 0.000 0.873 205 V CB 1.479 33.300 31.823 -0.003 0.000 0.992 205 V HN 0.442 nan 8.190 nan 0.000 0.428 206 V N 4.498 124.420 119.914 0.013 0.000 2.509 206 V HA 0.937 5.057 4.120 -0.000 0.000 0.284 206 V C 0.332 176.428 176.094 0.004 0.000 1.047 206 V CA -0.000 62.311 62.300 0.019 0.000 0.952 206 V CB 1.149 32.991 31.823 0.032 0.000 0.988 206 V HN 1.402 nan 8.190 nan 0.000 0.469 207 A N 5.623 128.444 122.820 0.001 0.000 2.664 207 A HA 0.817 5.137 4.320 -0.000 0.000 0.338 207 A C -2.626 174.954 177.584 -0.007 0.000 1.280 207 A CA -1.683 50.346 52.037 -0.013 0.000 0.809 207 A CB 0.324 19.310 19.000 -0.024 0.000 1.114 207 A HN 0.756 nan 8.150 nan 0.000 0.479 208 P HA 0.372 nan 4.420 nan 0.000 0.274 208 P C 0.816 178.102 177.300 -0.024 0.000 1.237 208 P CA 0.122 63.223 63.100 0.001 0.000 0.793 208 P CB 1.195 32.906 31.700 0.018 0.000 0.977 209 G N 0.334 109.114 108.800 -0.035 0.000 2.543 209 G HA2 0.480 4.440 3.960 -0.000 0.000 0.267 209 G HA3 0.480 4.440 3.960 -0.000 0.000 0.267 209 G C -0.075 174.776 174.900 -0.083 0.000 1.406 209 G CA -0.698 44.343 45.100 -0.099 0.000 1.048 209 G HN 0.589 nan 8.290 nan 0.000 0.548 210 G N -0.791 107.931 108.800 -0.131 0.000 2.340 210 G HA2 0.415 4.375 3.960 -0.000 0.000 0.245 210 G HA3 0.415 4.375 3.960 -0.000 0.000 0.245 210 G C -0.417 174.571 174.900 0.147 0.000 1.294 210 G CA -0.015 45.115 45.100 0.050 0.000 0.896 210 G HN 0.311 nan 8.290 nan 0.000 0.522 211 I N 1.775 122.420 120.570 0.126 0.000 2.499 211 I HA 0.239 4.409 4.170 -0.000 0.000 0.288 211 I C 0.196 176.174 176.117 -0.232 0.000 1.048 211 I CA -1.132 60.146 61.300 -0.037 0.000 1.062 211 I CB 2.069 40.070 38.000 0.002 0.000 1.238 211 I HN 0.447 nan 8.210 nan 0.000 0.426 212 K N 5.082 125.177 120.400 -0.509 0.000 2.361 212 K HA 0.240 4.560 4.320 -0.000 0.000 0.283 212 K C 0.276 176.749 176.600 -0.212 0.000 1.078 212 K CA 0.245 56.137 56.287 -0.659 0.000 1.041 212 K CB 0.279 32.473 32.500 -0.510 0.000 0.932 212 K HN 0.864 nan 8.250 nan 0.000 0.462 213 T N -1.836 112.694 114.554 -0.039 0.000 2.645 213 T HA 0.153 4.503 4.350 -0.000 0.000 0.300 213 T C 0.434 175.225 174.700 0.151 0.000 1.210 213 T CA -0.852 61.280 62.100 0.053 0.000 1.034 213 T CB 0.870 69.785 68.868 0.078 0.000 1.537 213 T HN 0.227 nan 8.240 nan 0.000 0.492 214 D N -0.070 120.408 120.400 0.131 0.000 2.144 214 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 214 D C 1.851 178.280 176.300 0.214 0.000 0.978 214 D CA 1.208 55.310 54.000 0.170 0.000 0.833 214 D CB -0.179 40.692 40.800 0.117 0.000 0.961 214 D HN 0.538 nan 8.370 nan 0.000 0.470 215 M N -0.438 119.274 119.600 0.187 0.000 2.067 215 M HA -0.232 4.248 4.480 -0.000 0.000 0.260 215 M C 2.328 178.773 176.300 0.242 0.000 1.069 215 M CA 1.404 56.813 55.300 0.180 0.000 1.117 215 M CB -0.231 32.460 32.600 0.152 0.000 1.334 215 M HN 0.035 nan 8.290 nan 0.000 0.407 216 Y N -0.193 120.188 120.300 0.135 0.000 2.128 216 Y HA -0.372 4.178 4.550 -0.000 0.000 0.284 216 Y C 2.330 178.343 175.900 0.189 0.000 1.154 216 Y CA 2.499 60.691 58.100 0.154 0.000 1.149 216 Y CB -0.581 37.960 38.460 0.136 0.000 0.976 216 Y HN 0.435 nan 8.280 nan 0.000 0.505 217 H N 0.078 119.364 119.070 0.360 0.000 2.387 217 H HA -0.117 4.438 4.556 -0.000 0.000 0.299 217 H C 2.144 177.522 175.328 0.083 0.000 1.090 217 H CA 1.559 57.737 56.048 0.217 0.000 1.332 217 H CB -0.457 29.417 29.762 0.186 0.000 1.386 217 H HN 0.469 nan 8.280 nan 0.000 0.516 218 A N -0.183 122.687 122.820 0.083 0.000 1.897 218 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 218 A C 2.115 179.672 177.584 -0.045 0.000 1.181 218 A CA 2.003 54.033 52.037 -0.011 0.000 0.620 218 A CB -0.331 18.703 19.000 0.058 0.000 0.821 218 A HN 0.454 nan 8.150 nan 0.000 0.443 219 V N -5.030 114.888 119.914 0.005 0.000 3.330 219 V HA 0.118 4.238 4.120 -0.000 0.000 0.309 219 V C 1.627 177.714 176.094 -0.012 0.000 1.481 219 V CA 0.181 62.468 62.300 -0.021 0.000 1.068 219 V CB -1.121 30.784 31.823 0.136 0.000 0.935 219 V HN 0.478 nan 8.190 nan 0.000 0.453 220 C N 1.859 121.118 119.300 -0.069 0.000 2.403 220 C HA -0.155 4.305 4.460 -0.000 0.000 0.277 220 C C 2.943 177.934 174.990 0.002 0.000 1.248 220 C CA 2.124 61.097 59.018 -0.075 0.000 1.762 220 C CB -0.986 26.399 27.740 -0.592 0.000 2.014 220 C HN 0.700 nan 8.230 nan 0.000 0.486 221 R N 0.334 120.746 120.500 -0.147 0.000 2.193 221 R HA -0.082 4.257 4.340 -0.000 0.000 0.229 221 R C 2.058 178.199 176.300 -0.266 0.000 1.110 221 R CA 1.267 57.252 56.100 -0.193 0.000 0.988 221 R CB -0.273 29.905 30.300 -0.203 0.000 0.871 221 R HN 0.664 nan 8.270 nan 0.000 0.458 222 E N -0.174 119.762 120.200 -0.440 0.000 2.268 222 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 222 E C 1.047 177.214 176.600 -0.723 0.000 0.995 222 E CA 1.084 56.959 56.400 -0.875 0.000 0.836 222 E CB 0.004 28.547 29.700 -1.928 0.000 0.763 222 E HN 0.526 nan 8.360 nan 0.000 0.491 223 Y N 0.010 120.158 120.300 -0.255 0.000 2.466 223 Y HA 0.193 4.743 4.550 -0.000 0.000 0.272 223 Y C 1.037 177.020 175.900 0.139 0.000 1.169 223 Y CA 0.079 58.192 58.100 0.022 0.000 1.285 223 Y CB 0.431 38.972 38.460 0.134 0.000 1.078 223 Y HN -0.135 nan 8.280 nan 0.000 0.523 224 I N 1.961 122.559 120.570 0.047 0.000 2.355 224 I HA 0.293 4.463 4.170 -0.000 0.000 0.288 224 I C -2.536 173.469 176.117 -0.186 0.000 0.999 224 I CA -2.409 58.779 61.300 -0.187 0.000 1.163 224 I CB 1.490 39.158 38.000 -0.552 0.000 1.316 224 I HN -0.249 nan 8.210 nan 0.000 0.454 225 P HA 0.051 nan 4.420 nan 0.000 0.263 225 P C -0.319 176.913 177.300 -0.113 0.000 1.195 225 P CA 0.244 63.301 63.100 -0.070 0.000 0.762 225 P CB 0.198 31.897 31.700 -0.001 0.000 0.799 226 N N 1.777 120.415 118.700 -0.103 0.000 2.735 226 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 226 N C 0.903 176.330 175.510 -0.137 0.000 1.083 226 N CA 1.282 54.272 53.050 -0.100 0.000 0.703 226 N CB -1.634 36.813 38.487 -0.067 0.000 1.005 226 N HN 0.668 nan 8.380 nan 0.000 0.550 227 G N 0.402 109.093 108.800 -0.182 0.000 3.088 227 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.217 227 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.217 227 G C 1.411 176.210 174.900 -0.168 0.000 1.159 227 G CA 0.468 45.439 45.100 -0.214 0.000 0.760 227 G HN 0.501 nan 8.290 nan 0.000 0.550 228 E N 1.626 121.740 120.200 -0.143 0.000 2.114 228 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 228 E C 0.957 177.498 176.600 -0.100 0.000 1.008 228 E CA 0.975 57.301 56.400 -0.124 0.000 0.810 228 E CB -0.439 29.198 29.700 -0.106 0.000 0.739 228 E HN 0.346 nan 8.360 nan 0.000 0.456 229 N N 0.637 119.286 118.700 -0.085 0.000 2.268 229 N HA 0.178 4.918 4.740 -0.000 0.000 0.204 229 N C 0.071 175.545 175.510 -0.060 0.000 1.124 229 N CA -0.009 53.002 53.050 -0.065 0.000 0.838 229 N CB 0.540 38.996 38.487 -0.051 0.000 0.994 229 N HN 0.179 nan 8.380 nan 0.000 0.489 230 L N 1.474 122.651 121.223 -0.077 0.000 2.426 230 L HA 0.092 4.432 4.340 -0.000 0.000 0.271 230 L C 1.261 178.107 176.870 -0.039 0.000 1.169 230 L CA -0.281 54.522 54.840 -0.062 0.000 0.836 230 L CB 0.584 42.588 42.059 -0.092 0.000 1.112 230 L HN 0.080 nan 8.230 nan 0.000 0.465 231 S N 1.600 117.292 115.700 -0.014 0.000 2.608 231 S HA 0.100 4.570 4.470 -0.000 0.000 0.261 231 S C 0.939 175.558 174.600 0.031 0.000 1.314 231 S CA -0.673 57.532 58.200 0.008 0.000 0.992 231 S CB 0.722 63.932 63.200 0.016 0.000 0.935 231 S HN 0.607 nan 8.310 nan 0.000 0.564 232 N N 1.390 120.130 118.700 0.067 0.000 2.149 232 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 232 N C 1.523 177.100 175.510 0.111 0.000 1.019 232 N CA 1.649 54.774 53.050 0.125 0.000 0.857 232 N CB -0.717 37.879 38.487 0.181 0.000 0.997 232 N HN 0.712 nan 8.380 nan 0.000 0.426 233 E N 1.046 121.291 120.200 0.075 0.000 2.051 233 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 233 E C 1.839 178.473 176.600 0.057 0.000 0.991 233 E CA 0.956 57.392 56.400 0.061 0.000 0.799 233 E CB -0.240 29.484 29.700 0.040 0.000 0.748 233 E HN 0.495 nan 8.360 nan 0.000 0.449 234 E N 0.138 120.363 120.200 0.042 0.000 2.110 234 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 234 E C 2.057 178.686 176.600 0.047 0.000 0.988 234 E CA 1.038 57.459 56.400 0.034 0.000 0.804 234 E CB -0.009 29.697 29.700 0.011 0.000 0.745 234 E HN 0.053 nan 8.360 nan 0.000 0.458 235 V N 1.779 121.719 119.914 0.044 0.000 2.358 235 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 235 V C 1.654 177.822 176.094 0.124 0.000 1.047 235 V CA 1.930 64.254 62.300 0.039 0.000 1.035 235 V CB -0.371 31.462 31.823 0.016 0.000 0.658 235 V HN 0.188 nan 8.190 nan 0.000 0.452 236 D N -0.404 120.097 120.400 0.168 0.000 2.117 236 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 236 D C 2.190 178.552 176.300 0.103 0.000 0.987 236 D CA 1.359 55.475 54.000 0.194 0.000 0.829 236 D CB -0.152 40.740 40.800 0.153 0.000 0.961 236 D HN 0.458 nan 8.370 nan 0.000 0.460 237 E N -0.324 119.915 120.200 0.064 0.000 2.077 237 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 237 E C 2.017 178.596 176.600 -0.036 0.000 0.989 237 E CA 0.932 57.342 56.400 0.015 0.000 0.800 237 E CB -0.469 29.240 29.700 0.016 0.000 0.746 237 E HN 0.403 nan 8.360 nan 0.000 0.452 238 Y N 0.277 120.488 120.300 -0.147 0.000 2.145 238 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 238 Y C 2.138 177.758 175.900 -0.466 0.000 1.145 238 Y CA 2.124 60.055 58.100 -0.282 0.000 1.148 238 Y CB -0.740 37.538 38.460 -0.304 0.000 0.981 238 Y HN 0.125 nan 8.280 nan 0.000 0.507 239 A N 0.490 123.178 122.820 -0.219 0.000 1.908 239 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 239 A C 2.419 179.946 177.584 -0.095 0.000 1.181 239 A CA 2.169 54.055 52.037 -0.251 0.000 0.627 239 A CB -1.579 17.605 19.000 0.307 0.000 0.818 239 A HN 0.626 nan 8.150 nan 0.000 0.445 240 A N -0.835 121.958 122.820 -0.045 0.000 1.877 240 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 240 A C 2.232 179.763 177.584 -0.088 0.000 1.186 240 A CA 1.992 54.015 52.037 -0.023 0.000 0.620 240 A CB -0.802 18.192 19.000 -0.010 0.000 0.822 240 A HN 0.435 nan 8.150 nan 0.000 0.443 241 V N -0.733 119.068 119.914 -0.189 0.000 2.446 241 V HA -0.143 3.977 4.120 -0.000 0.000 0.244 241 V C 2.617 178.534 176.094 -0.294 0.000 1.039 241 V CA 1.992 64.167 62.300 -0.209 0.000 1.045 241 V CB -0.521 31.179 31.823 -0.205 0.000 0.681 241 V HN 0.650 nan 8.190 nan 0.000 0.459 242 Q N -0.559 118.897 119.800 -0.573 0.000 2.083 242 Q HA -0.124 4.216 4.340 -0.000 0.000 0.198 242 Q C 1.642 177.480 176.000 -0.269 0.000 0.969 242 Q CA 1.734 57.148 55.803 -0.648 0.000 0.838 242 Q CB -0.097 27.788 28.738 -1.422 0.000 0.900 242 Q HN 0.685 nan 8.270 nan 0.000 0.436 243 W N -0.244 120.994 121.300 -0.104 0.000 3.239 243 W HA 0.515 5.175 4.660 -0.000 0.000 0.348 243 W C -0.080 176.427 176.519 -0.020 0.000 1.183 243 W CA -0.257 57.069 57.345 -0.030 0.000 1.819 243 W CB -0.198 29.270 29.460 0.012 0.000 1.091 243 W HN 0.033 nan 8.180 nan 0.000 0.629 244 S N -0.299 115.476 115.700 0.126 0.000 2.626 244 S HA 0.352 4.822 4.470 -0.000 0.000 0.275 244 S C -2.159 172.458 174.600 0.028 0.000 1.175 244 S CA -0.861 57.388 58.200 0.081 0.000 0.982 244 S CB 1.818 65.068 63.200 0.084 0.000 1.093 244 S HN -0.312 nan 8.310 nan 0.000 0.472 245 P HA 0.098 nan 4.420 nan 0.000 0.226 245 P C 1.024 178.326 177.300 0.003 0.000 1.153 245 P CA 0.583 63.687 63.100 0.007 0.000 0.777 245 P CB 0.123 31.829 31.700 0.011 0.000 0.794 246 L N -1.276 119.954 121.223 0.011 0.000 2.552 246 L HA 0.072 4.412 4.340 -0.000 0.000 0.227 246 L C 0.511 177.383 176.870 0.003 0.000 1.146 246 L CA 0.241 55.085 54.840 0.007 0.000 0.858 246 L CB -0.594 41.472 42.059 0.012 0.000 0.969 246 L HN -0.053 nan 8.230 nan 0.000 0.451 247 R N 0.978 121.478 120.500 0.001 0.000 3.336 247 R HA -0.196 4.144 4.340 -0.000 0.000 0.260 247 R C -0.170 176.129 176.300 -0.001 0.000 1.032 247 R CA 0.549 56.643 56.100 -0.010 0.000 0.693 247 R CB -1.823 28.465 30.300 -0.019 0.000 1.134 247 R HN 0.558 nan 8.270 nan 0.000 0.433 248 R N -2.690 117.819 120.500 0.015 0.000 2.752 248 R HA 0.617 4.957 4.340 -0.000 0.000 0.271 248 R C -0.921 175.407 176.300 0.046 0.000 1.026 248 R CA -1.143 54.969 56.100 0.021 0.000 0.901 248 R CB 1.249 31.556 30.300 0.012 0.000 1.243 248 R HN -0.061 nan 8.270 nan 0.000 0.463 249 V N 0.988 120.928 119.914 0.043 0.000 2.607 249 V HA 0.465 4.585 4.120 -0.000 0.000 0.289 249 V C 0.917 177.026 176.094 0.025 0.000 1.053 249 V CA 0.047 62.384 62.300 0.063 0.000 0.996 249 V CB 1.422 33.266 31.823 0.033 0.000 0.995 249 V HN 0.874 nan 8.190 nan 0.000 0.476 250 G N 3.731 112.555 108.800 0.041 0.000 2.442 250 G HA2 0.503 4.463 3.960 -0.000 0.000 0.249 250 G HA3 0.503 4.463 3.960 -0.000 0.000 0.249 250 G C -0.764 174.107 174.900 -0.048 0.000 1.263 250 G CA -0.301 44.805 45.100 0.010 0.000 0.846 250 G HN 0.557 nan 8.290 nan 0.000 0.555 251 L N 2.408 123.608 121.223 -0.037 0.000 2.323 251 L HA 0.335 4.675 4.340 -0.000 0.000 0.265 251 L C -1.644 175.208 176.870 -0.030 0.000 1.012 251 L CA -2.147 52.662 54.840 -0.052 0.000 0.820 251 L CB 2.844 44.878 42.059 -0.041 0.000 1.334 251 L HN 0.298 nan 8.230 nan 0.000 0.427 252 P HA -0.179 nan 4.420 nan 0.000 0.217 252 P C 1.519 178.819 177.300 -0.000 0.000 1.148 252 P CA 0.996 64.091 63.100 -0.010 0.000 0.828 252 P CB 0.300 31.994 31.700 -0.010 0.000 0.783 253 I N -0.265 120.302 120.570 -0.005 0.000 2.394 253 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 253 I C 1.439 177.561 176.117 0.007 0.000 1.136 253 I CA 1.693 62.994 61.300 0.002 0.000 1.425 253 I CB -0.792 37.207 38.000 -0.002 0.000 1.079 253 I HN -0.143 nan 8.210 nan 0.000 0.425 254 D N 0.481 120.883 120.400 0.004 0.000 2.123 254 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 254 D C 2.188 178.500 176.300 0.019 0.000 0.992 254 D CA 1.405 55.410 54.000 0.008 0.000 0.833 254 D CB -0.005 40.798 40.800 0.005 0.000 0.954 254 D HN 0.301 nan 8.370 nan 0.000 0.455 255 I N 1.116 121.698 120.570 0.020 0.000 2.333 255 I HA -0.087 4.083 4.170 -0.000 0.000 0.246 255 I C 2.595 178.735 176.117 0.038 0.000 1.106 255 I CA 0.401 61.719 61.300 0.030 0.000 1.411 255 I CB -1.507 36.510 38.000 0.027 0.000 1.082 255 I HN -0.152 nan 8.210 nan 0.000 0.420 256 A N 1.233 124.071 122.820 0.031 0.000 1.948 256 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 256 A C 2.499 180.110 177.584 0.045 0.000 1.177 256 A CA 1.669 53.726 52.037 0.033 0.000 0.636 256 A CB -0.641 18.373 19.000 0.022 0.000 0.815 256 A HN 0.339 nan 8.150 nan 0.000 0.449 257 R N -0.851 119.676 120.500 0.045 0.000 2.081 257 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 257 R C 2.015 178.378 176.300 0.105 0.000 1.131 257 R CA 1.518 57.653 56.100 0.059 0.000 0.960 257 R CB -0.539 29.783 30.300 0.037 0.000 0.856 257 R HN 0.404 nan 8.270 nan 0.000 0.436 258 V N 0.369 120.346 119.914 0.106 0.000 2.427 258 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 258 V C 2.273 178.492 176.094 0.208 0.000 1.051 258 V CA 1.401 63.812 62.300 0.183 0.000 1.048 258 V CB -0.277 31.625 31.823 0.132 0.000 0.666 258 V HN 0.133 nan 8.190 nan 0.000 0.456 259 V N -0.925 119.055 119.914 0.111 0.000 2.343 259 V HA -0.287 3.832 4.120 -0.000 0.000 0.247 259 V C 2.527 178.649 176.094 0.047 0.000 1.051 259 V CA 2.280 64.619 62.300 0.064 0.000 1.036 259 V CB -0.666 31.182 31.823 0.042 0.000 0.654 259 V HN 0.649 nan 8.190 nan 0.000 0.451 260 C N -0.301 119.041 119.300 0.071 0.000 2.425 260 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 260 C C 2.582 177.616 174.990 0.074 0.000 1.280 260 C CA 1.043 60.096 59.018 0.057 0.000 1.744 260 C CB -1.196 26.580 27.740 0.061 0.000 1.989 260 C HN 0.712 nan 8.230 nan 0.000 0.491 261 F N 1.782 121.739 119.950 0.011 0.000 2.075 261 F HA -0.110 4.417 4.527 -0.000 0.000 0.297 261 F C 2.023 177.835 175.800 0.019 0.000 1.113 261 F CA 1.603 59.611 58.000 0.015 0.000 1.218 261 F CB -0.854 38.155 39.000 0.015 0.000 0.984 261 F HN 0.108 nan 8.300 nan 0.000 0.472 262 L N 0.426 121.306 121.223 -0.572 0.000 2.079 262 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 262 L C 2.762 179.429 176.870 -0.338 0.000 1.081 262 L CA 1.248 55.718 54.840 -0.616 0.000 0.752 262 L CB -1.188 40.727 42.059 -0.240 0.000 0.896 262 L HN 0.355 nan 8.230 nan 0.000 0.433 263 A N -0.560 122.150 122.820 -0.182 0.000 2.119 263 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 263 A C 1.539 179.066 177.584 -0.095 0.000 1.153 263 A CA 0.860 52.835 52.037 -0.103 0.000 0.692 263 A CB -0.358 18.613 19.000 -0.048 0.000 0.799 263 A HN 0.485 nan 8.150 nan 0.000 0.458 264 S N -1.009 114.620 115.700 -0.118 0.000 2.686 264 S HA 0.207 4.677 4.470 -0.000 0.000 0.270 264 S C 0.766 175.320 174.600 -0.076 0.000 1.194 264 S CA 0.131 58.291 58.200 -0.066 0.000 0.990 264 S CB 0.545 63.737 63.200 -0.012 0.000 1.029 264 S HN 0.304 nan 8.310 nan 0.000 0.560 265 N N 0.583 119.268 118.700 -0.025 0.000 2.289 265 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 265 N C 0.867 176.382 175.510 0.008 0.000 1.016 265 N CA 1.431 54.477 53.050 -0.007 0.000 0.872 265 N CB -0.496 37.997 38.487 0.010 0.000 0.973 265 N HN 0.612 nan 8.380 nan 0.000 0.433 266 D N -0.978 119.439 120.400 0.029 0.000 2.221 266 D HA -0.063 4.577 4.640 -0.000 0.000 0.204 266 D C 1.388 177.723 176.300 0.058 0.000 0.982 266 D CA 1.128 55.206 54.000 0.130 0.000 0.857 266 D CB -0.562 40.428 40.800 0.317 0.000 0.934 266 D HN 0.436 nan 8.370 nan 0.000 0.475 267 G N -0.356 108.281 108.800 -0.272 0.000 3.233 267 G HA2 0.161 4.121 3.960 -0.000 0.000 0.227 267 G HA3 0.161 4.121 3.960 -0.000 0.000 0.227 267 G C 1.521 176.356 174.900 -0.107 0.000 1.175 267 G CA 0.355 45.196 45.100 -0.431 0.000 0.781 267 G HN 0.304 nan 8.290 nan 0.000 0.542 268 G N 0.259 109.068 108.800 0.013 0.000 2.469 268 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 268 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 268 G C 1.288 176.354 174.900 0.277 0.000 1.136 268 G CA 0.407 45.574 45.100 0.112 0.000 0.759 268 G HN 0.507 nan 8.290 nan 0.000 0.562 269 W N 0.633 121.929 121.300 -0.006 0.000 3.239 269 W HA 0.409 5.069 4.660 -0.000 0.000 0.348 269 W C -0.642 175.885 176.519 0.013 0.000 1.183 269 W CA -0.391 56.959 57.345 0.009 0.000 1.819 269 W CB 0.678 30.152 29.460 0.023 0.000 1.091 269 W HN -0.194 nan 8.180 nan 0.000 0.629 270 V N 2.044 121.993 119.914 0.058 0.000 2.318 270 V HA 0.301 4.421 4.120 -0.000 0.000 0.271 270 V C 0.138 176.183 176.094 -0.082 0.000 1.030 270 V CA 0.258 62.545 62.300 -0.021 0.000 0.844 270 V CB 1.088 32.937 31.823 0.043 0.000 1.015 270 V HN -0.124 nan 8.190 nan 0.000 0.460 271 T N 2.936 117.407 114.554 -0.138 0.000 2.923 271 T HA 0.590 4.940 4.350 -0.000 0.000 0.311 271 T C 0.560 175.190 174.700 -0.117 0.000 1.183 271 T CA 0.569 62.597 62.100 -0.121 0.000 1.020 271 T CB 1.468 70.255 68.868 -0.135 0.000 1.165 271 T HN 1.414 nan 8.240 nan 0.000 0.482 272 G N 3.018 111.771 108.800 -0.078 0.000 2.160 272 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.251 272 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.251 272 G C -0.092 174.779 174.900 -0.048 0.000 1.008 272 G CA 0.295 45.358 45.100 -0.061 0.000 0.724 272 G HN 0.650 nan 8.290 nan 0.000 0.514 273 K N -0.475 119.902 120.400 -0.039 0.000 2.166 273 K HA 0.725 5.045 4.320 -0.000 0.000 0.245 273 K C 0.002 176.597 176.600 -0.007 0.000 0.967 273 K CA -0.915 55.359 56.287 -0.022 0.000 0.863 273 K CB 2.325 34.818 32.500 -0.011 0.000 1.107 273 K HN 0.119 nan 8.250 nan 0.000 0.436 274 V N 3.346 123.257 119.914 -0.005 0.000 2.347 274 V HA 0.317 4.437 4.120 -0.000 0.000 0.280 274 V C -0.168 175.933 176.094 0.011 0.000 1.021 274 V CA -0.817 61.481 62.300 -0.003 0.000 0.847 274 V CB 1.153 32.967 31.823 -0.015 0.000 0.990 274 V HN 0.476 nan 8.190 nan 0.000 0.444 275 I N 4.656 125.240 120.570 0.024 0.000 2.330 275 I HA 0.393 4.563 4.170 -0.000 0.000 0.286 275 I C 0.939 177.071 176.117 0.025 0.000 1.025 275 I CA -0.069 61.254 61.300 0.039 0.000 1.197 275 I CB 1.118 39.166 38.000 0.079 0.000 1.358 275 I HN 0.666 nan 8.210 nan 0.000 0.467 276 G N 7.284 116.093 108.800 0.014 0.000 2.380 276 G HA2 0.565 4.525 3.960 -0.000 0.000 0.262 276 G HA3 0.565 4.525 3.960 -0.000 0.000 0.262 276 G C -0.167 174.739 174.900 0.010 0.000 1.243 276 G CA -0.264 44.840 45.100 0.006 0.000 0.865 276 G HN 0.592 nan 8.290 nan 0.000 0.513 277 I N 2.299 122.874 120.570 0.009 0.000 2.698 277 I HA 0.236 4.406 4.170 -0.000 0.000 0.276 277 I C -0.784 175.338 176.117 0.009 0.000 1.166 277 I CA -0.582 60.725 61.300 0.012 0.000 1.101 277 I CB 1.568 39.581 38.000 0.020 0.000 1.305 277 I HN 0.581 nan 8.210 nan 0.000 0.526 278 D N 1.957 122.363 120.400 0.010 0.000 2.602 278 D HA 0.165 4.805 4.640 -0.000 0.000 0.265 278 D C 1.131 177.453 176.300 0.037 0.000 1.454 278 D CA -0.063 53.946 54.000 0.014 0.000 0.795 278 D CB 0.606 41.401 40.800 -0.009 0.000 1.140 278 D HN 0.488 nan 8.370 nan 0.000 0.486 279 G N 0.419 109.237 108.800 0.031 0.000 2.258 279 G HA2 0.001 3.961 3.960 -0.000 0.000 0.274 279 G HA3 0.001 3.961 3.960 -0.000 0.000 0.274 279 G C 1.197 176.121 174.900 0.040 0.000 1.021 279 G CA 0.500 45.622 45.100 0.036 0.000 0.798 279 G HN 1.477 nan 8.290 nan 0.000 0.507 280 G N -2.001 106.819 108.800 0.033 0.000 2.149 280 G HA2 0.218 4.178 3.960 -0.000 0.000 0.235 280 G HA3 0.218 4.178 3.960 -0.000 0.000 0.235 280 G C 0.721 175.653 174.900 0.052 0.000 1.018 280 G CA 0.950 46.070 45.100 0.034 0.000 0.728 280 G HN 2.277 nan 8.290 nan 0.000 0.508 281 A N -1.017 121.839 122.820 0.060 0.000 2.425 281 A HA 0.548 4.868 4.320 -0.000 0.000 0.242 281 A C 0.888 178.507 177.584 0.060 0.000 1.077 281 A CA 0.657 52.746 52.037 0.087 0.000 0.781 281 A CB 0.772 19.798 19.000 0.044 0.000 1.020 281 A HN 1.846 nan 8.150 nan 0.000 0.494 282 C N 4.443 123.804 119.300 0.101 0.000 2.356 282 C HA 0.779 5.239 4.460 -0.000 0.000 0.324 282 C C -0.229 174.822 174.990 0.102 0.000 1.167 282 C CA -0.576 58.492 59.018 0.083 0.000 1.420 282 C CB -1.363 26.431 27.740 0.091 0.000 2.036 282 C HN 0.824 nan 8.230 nan 0.000 0.435 283 M N 0.000 119.622 119.600 0.037 0.000 2.572 283 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 283 M CA 0.000 55.322 55.300 0.036 0.000 0.988 283 M CB 0.000 32.522 32.600 -0.131 0.000 1.302 283 M HN 0.000 nan 8.290 nan 0.000 0.411