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 3gaf_1_C DATA FIRST_RESID 5 DATA SEQUENCE SPFHLNDAVA IVTGAAAGIG RAIAGTFAKA GASVVVTDLK SEGAEAVAAA DATA SEQUENCE IRQAGGKAIG LECNVTDEQH REAVIKAALD QFGKITVLVN NAGGGGPKPF DATA SEQUENCE DMPMSDFEWA FKLNLFSLFR LSQLAAPHMQ KAGGGAILNI SSMAGENTNV DATA SEQUENCE RMASYGSSKA AVNHLTRNIA FDVGPMGIRV NAIAPGAIKT DXXXXXXTPE DATA SEQUENCE IERAMLKHTP LGRLGEAQDI ANAALFLCSP AAAWISGQVL TVSGGGVQE 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.694 174.600 0.157 0.000 1.055 5 S CA 0.000 58.322 58.200 0.204 0.000 1.107 5 S CB 0.000 63.292 63.200 0.153 0.000 0.593 6 P HA 0.222 nan 4.420 nan 0.000 0.245 6 P C 0.452 177.568 177.300 -0.306 0.000 1.212 6 P CA 0.196 63.215 63.100 -0.136 0.000 0.774 6 P CB -0.395 31.159 31.700 -0.243 0.000 0.999 7 F N -0.815 119.045 119.950 -0.151 0.000 2.664 7 F HA 0.145 4.672 4.527 -0.001 0.000 0.301 7 F C 1.403 177.020 175.800 -0.305 0.000 1.126 7 F CA -0.144 57.743 58.000 -0.189 0.000 1.373 7 F CB -0.370 38.528 39.000 -0.170 0.000 1.042 7 F HN -0.025 nan 8.300 nan 0.000 0.535 8 H N 0.241 119.341 119.070 0.050 0.000 2.567 8 H HA 0.384 4.940 4.556 -0.001 0.000 0.345 8 H C -0.278 174.995 175.328 -0.092 0.000 1.169 8 H CA -0.861 55.181 56.048 -0.011 0.000 1.227 8 H CB 2.175 31.940 29.762 0.004 0.000 1.607 8 H HN -0.140 nan 8.280 nan 0.000 0.534 9 L N 2.924 124.170 121.223 0.038 0.000 3.047 9 L HA 0.145 4.484 4.340 -0.001 0.000 0.242 9 L C -0.039 176.801 176.870 -0.050 0.000 1.315 9 L CA -0.507 54.285 54.840 -0.080 0.000 1.042 9 L CB -1.040 40.904 42.059 -0.192 0.000 1.420 9 L HN 0.369 nan 8.230 nan 0.000 0.517 10 N N 1.399 120.087 118.700 -0.022 0.000 2.497 10 N HA 0.032 4.771 4.740 -0.001 0.000 0.268 10 N C 0.305 175.787 175.510 -0.047 0.000 1.171 10 N CA 0.133 53.159 53.050 -0.040 0.000 0.948 10 N CB 0.682 39.148 38.487 -0.035 0.000 1.069 10 N HN 0.245 nan 8.380 nan 0.000 0.460 11 D N -1.317 119.051 120.400 -0.054 0.000 2.882 11 D HA -0.200 4.440 4.640 -0.001 0.000 0.229 11 D C -0.198 176.069 176.300 -0.055 0.000 1.167 11 D CA 0.785 54.754 54.000 -0.050 0.000 0.759 11 D CB -0.944 39.836 40.800 -0.033 0.000 1.088 11 D HN 0.630 nan 8.370 nan 0.000 0.425 12 A N -0.176 122.602 122.820 -0.070 0.000 2.286 12 A HA 0.608 4.927 4.320 -0.001 0.000 0.286 12 A C 0.294 177.826 177.584 -0.087 0.000 1.097 12 A CA -0.373 51.623 52.037 -0.067 0.000 0.821 12 A CB 1.508 20.461 19.000 -0.078 0.000 1.076 12 A HN 0.070 nan 8.150 nan 0.000 0.490 13 V N 1.004 120.886 119.914 -0.053 0.000 2.443 13 V HA 0.623 4.742 4.120 -0.001 0.000 0.293 13 V C 0.156 176.256 176.094 0.010 0.000 1.021 13 V CA -0.199 62.065 62.300 -0.061 0.000 0.848 13 V CB 1.080 32.897 31.823 -0.011 0.000 0.998 13 V HN 1.199 nan 8.190 nan 0.000 0.424 14 A N 6.162 128.997 122.820 0.026 0.000 2.318 14 A HA 0.897 5.217 4.320 -0.001 0.000 0.317 14 A C -0.724 176.911 177.584 0.085 0.000 1.159 14 A CA -0.501 51.596 52.037 0.101 0.000 0.799 14 A CB 0.751 19.892 19.000 0.234 0.000 1.194 14 A HN 0.776 nan 8.150 nan 0.000 0.479 15 I N 2.285 122.901 120.570 0.077 0.000 2.353 15 I HA 0.405 4.575 4.170 -0.001 0.000 0.293 15 I C -0.627 175.506 176.117 0.026 0.000 0.992 15 I CA -0.478 60.857 61.300 0.058 0.000 1.268 15 I CB 1.807 39.840 38.000 0.054 0.000 1.387 15 I HN 0.291 nan 8.210 nan 0.000 0.478 16 V N 4.976 124.890 119.914 -0.000 0.000 2.409 16 V HA 0.300 4.419 4.120 -0.001 0.000 0.290 16 V C 0.276 176.355 176.094 -0.025 0.000 1.017 16 V CA -0.672 61.599 62.300 -0.049 0.000 0.841 16 V CB 1.641 33.392 31.823 -0.120 0.000 1.003 16 V HN 0.875 nan 8.190 nan 0.000 0.426 17 T N 0.867 115.411 114.554 -0.018 0.000 2.849 17 T HA 0.548 4.897 4.350 -0.001 0.000 0.284 17 T C 1.016 175.711 174.700 -0.009 0.000 1.004 17 T CA 0.268 62.367 62.100 -0.002 0.000 1.021 17 T CB 1.407 70.279 68.868 0.008 0.000 1.013 17 T HN 1.892 nan 8.240 nan 0.000 0.527 18 G N 0.324 109.128 108.800 0.006 0.000 2.395 18 G HA2 0.087 4.046 3.960 -0.001 0.000 0.292 18 G HA3 0.087 4.046 3.960 -0.001 0.000 0.292 18 G C 0.453 175.350 174.900 -0.005 0.000 0.953 18 G CA 0.010 45.114 45.100 0.007 0.000 1.207 18 G HN 1.605 nan 8.290 nan 0.000 0.503 19 A N -0.511 122.306 122.820 -0.004 0.000 2.631 19 A HA 0.800 5.120 4.320 -0.001 0.000 0.294 19 A C 1.829 179.408 177.584 -0.007 0.000 1.156 19 A CA 1.006 53.032 52.037 -0.017 0.000 0.963 19 A CB 0.130 19.111 19.000 -0.030 0.000 1.202 19 A HN 1.688 nan 8.150 nan 0.000 0.523 20 A N -0.209 122.612 122.820 0.002 0.000 1.929 20 A HA 0.556 4.875 4.320 -0.001 0.000 0.216 20 A C 1.332 178.917 177.584 0.003 0.000 1.176 20 A CA 1.566 53.607 52.037 0.006 0.000 0.628 20 A CB -0.176 18.831 19.000 0.012 0.000 0.816 20 A HN 1.386 nan 8.150 nan 0.000 0.444 21 A N -3.805 119.015 122.820 -0.000 0.000 2.524 21 A HA 0.664 4.984 4.320 -0.001 0.000 0.286 21 A C 1.044 178.625 177.584 -0.005 0.000 1.203 21 A CA 0.084 52.120 52.037 -0.001 0.000 0.736 21 A CB -0.101 18.901 19.000 0.003 0.000 1.322 21 A HN 2.039 nan 8.150 nan 0.000 0.424 22 G N -0.444 108.354 108.800 -0.003 0.000 2.591 22 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.298 22 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.298 22 G C 0.991 175.885 174.900 -0.010 0.000 1.195 22 G CA 0.838 45.935 45.100 -0.004 0.000 0.989 22 G HN 1.173 nan 8.290 nan 0.000 0.551 23 I N 1.879 122.442 120.570 -0.013 0.000 2.233 23 I HA 0.012 4.182 4.170 -0.001 0.000 0.243 23 I C 3.154 179.241 176.117 -0.050 0.000 1.093 23 I CA 1.723 63.009 61.300 -0.023 0.000 1.380 23 I CB -0.823 37.168 38.000 -0.015 0.000 1.067 23 I HN 0.642 nan 8.210 nan 0.000 0.413 24 G N 0.910 109.680 108.800 -0.049 0.000 2.491 24 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.218 24 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.218 24 G C 1.753 176.607 174.900 -0.076 0.000 1.180 24 G CA 1.104 46.163 45.100 -0.070 0.000 0.774 24 G HN 0.296 nan 8.290 nan 0.000 0.562 25 R N 0.638 121.112 120.500 -0.044 0.000 2.083 25 R HA 0.007 4.346 4.340 -0.001 0.000 0.237 25 R C 2.843 179.121 176.300 -0.036 0.000 1.137 25 R CA 1.688 57.769 56.100 -0.032 0.000 0.951 25 R CB -0.481 29.812 30.300 -0.013 0.000 0.851 25 R HN 0.289 nan 8.270 nan 0.000 0.434 26 A N 0.953 123.754 122.820 -0.033 0.000 1.933 26 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 26 A C 2.168 179.726 177.584 -0.044 0.000 1.175 26 A CA 1.418 53.443 52.037 -0.020 0.000 0.628 26 A CB -0.468 18.529 19.000 -0.005 0.000 0.814 26 A HN 0.395 nan 8.150 nan 0.000 0.444 27 I N -0.366 120.127 120.570 -0.129 0.000 2.179 27 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 27 I C 3.014 178.918 176.117 -0.355 0.000 1.088 27 I CA 1.049 62.152 61.300 -0.329 0.000 1.357 27 I CB -0.410 37.290 38.000 -0.500 0.000 1.051 27 I HN 0.368 nan 8.210 nan 0.000 0.409 28 A N 1.063 123.753 122.820 -0.216 0.000 1.851 28 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 28 A C 2.468 180.062 177.584 0.016 0.000 1.195 28 A CA 2.071 54.050 52.037 -0.097 0.000 0.622 28 A CB -1.645 17.322 19.000 -0.055 0.000 0.831 28 A HN 0.454 nan 8.150 nan 0.000 0.444 29 G N -1.161 107.649 108.800 0.017 0.000 2.513 29 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.219 29 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.219 29 G C 1.595 176.551 174.900 0.095 0.000 1.160 29 G CA 1.899 47.028 45.100 0.048 0.000 0.767 29 G HN 0.459 nan 8.290 nan 0.000 0.571 30 T N 0.739 115.368 114.554 0.125 0.000 2.777 30 T HA -0.018 4.332 4.350 -0.001 0.000 0.266 30 T C 2.071 176.965 174.700 0.323 0.000 1.040 30 T CA 0.954 63.178 62.100 0.206 0.000 1.141 30 T CB -0.260 68.747 68.868 0.231 0.000 0.868 30 T HN 0.153 nan 8.240 nan 0.000 0.444 31 F N 1.782 121.748 119.950 0.027 0.000 2.186 31 F HA 0.115 4.641 4.527 -0.000 0.000 0.299 31 F C 2.581 178.385 175.800 0.007 0.000 1.090 31 F CA 0.067 58.079 58.000 0.020 0.000 1.307 31 F CB -1.283 37.721 39.000 0.006 0.000 1.019 31 F HN 0.133 nan 8.300 nan 0.000 0.489 32 A N 0.433 123.367 122.820 0.190 0.000 1.845 32 A HA -0.213 4.107 4.320 -0.001 0.000 0.215 32 A C 2.429 180.052 177.584 0.064 0.000 1.195 32 A CA 2.875 54.960 52.037 0.081 0.000 0.616 32 A CB -1.333 17.702 19.000 0.059 0.000 0.832 32 A HN 0.296 nan 8.150 nan 0.000 0.443 33 K N -0.587 119.863 120.400 0.083 0.000 2.211 33 K HA 0.161 4.481 4.320 -0.001 0.000 0.204 33 K C 2.064 178.713 176.600 0.082 0.000 1.047 33 K CA 1.964 58.294 56.287 0.071 0.000 0.935 33 K CB -1.298 31.247 32.500 0.076 0.000 0.728 33 K HN 1.054 nan 8.250 nan 0.000 0.452 34 A N -0.944 121.937 122.820 0.102 0.000 2.238 34 A HA 0.455 4.775 4.320 -0.001 0.000 0.208 34 A C 1.896 179.519 177.584 0.065 0.000 1.177 34 A CA 1.154 53.267 52.037 0.127 0.000 0.804 34 A CB -0.444 18.603 19.000 0.078 0.000 0.823 34 A HN 1.598 nan 8.150 nan 0.000 0.482 35 G N -2.630 106.179 108.800 0.014 0.000 2.154 35 G HA2 0.211 4.171 3.960 -0.001 0.000 0.186 35 G HA3 0.211 4.171 3.960 -0.001 0.000 0.186 35 G C 0.216 175.082 174.900 -0.057 0.000 1.000 35 G CA 0.053 45.133 45.100 -0.034 0.000 0.664 35 G HN 1.457 nan 8.290 nan 0.000 0.513 36 A N 0.043 122.834 122.820 -0.049 0.000 2.295 36 A HA 0.853 5.173 4.320 -0.001 0.000 0.318 36 A C 0.547 178.040 177.584 -0.151 0.000 1.134 36 A CA 0.314 52.300 52.037 -0.085 0.000 0.827 36 A CB 1.062 20.042 19.000 -0.035 0.000 1.136 36 A HN 0.943 nan 8.150 nan 0.000 0.493 37 S N 0.235 115.749 115.700 -0.311 0.000 2.513 37 S HA 0.470 4.940 4.470 -0.001 0.000 0.276 37 S C -0.358 173.960 174.600 -0.469 0.000 1.254 37 S CA -0.408 57.414 58.200 -0.630 0.000 1.053 37 S CB 0.929 63.301 63.200 -1.381 0.000 0.958 37 S HN 0.540 nan 8.310 nan 0.000 0.491 38 V N 4.246 124.006 119.914 -0.256 0.000 2.378 38 V HA 0.298 4.418 4.120 -0.001 0.000 0.288 38 V C -0.237 175.932 176.094 0.125 0.000 1.016 38 V CA -0.790 61.498 62.300 -0.021 0.000 0.840 38 V CB 1.635 33.475 31.823 0.027 0.000 0.994 38 V HN 0.668 nan 8.190 nan 0.000 0.431 39 V N 6.197 126.211 119.914 0.166 0.000 2.389 39 V HA 0.230 4.350 4.120 -0.001 0.000 0.264 39 V C 0.204 176.349 176.094 0.085 0.000 1.049 39 V CA -0.289 62.112 62.300 0.169 0.000 0.932 39 V CB 1.298 33.217 31.823 0.160 0.000 1.011 39 V HN 0.628 nan 8.190 nan 0.000 0.475 40 V N 5.236 125.191 119.914 0.069 0.000 2.432 40 V HA 0.532 4.651 4.120 -0.001 0.000 0.275 40 V C 0.554 176.668 176.094 0.033 0.000 1.043 40 V CA -0.171 62.151 62.300 0.036 0.000 0.925 40 V CB 1.547 33.389 31.823 0.031 0.000 0.985 40 V HN 1.000 nan 8.190 nan 0.000 0.466 41 T N 1.039 115.609 114.554 0.025 0.000 2.908 41 T HA 0.792 5.142 4.350 -0.001 0.000 0.290 41 T C -1.046 173.672 174.700 0.030 0.000 1.034 41 T CA -0.602 61.517 62.100 0.031 0.000 1.010 41 T CB 2.360 71.251 68.868 0.039 0.000 1.068 41 T HN 0.692 nan 8.240 nan 0.000 0.481 42 D N 0.253 120.677 120.400 0.040 0.000 2.639 42 D HA 0.361 5.000 4.640 -0.001 0.000 0.271 42 D C 0.929 177.265 176.300 0.060 0.000 1.254 42 D CA -0.780 53.245 54.000 0.042 0.000 0.810 42 D CB 1.343 42.161 40.800 0.030 0.000 1.351 42 D HN 0.498 nan 8.370 nan 0.000 0.427 43 L N 0.222 121.481 121.223 0.059 0.000 2.046 43 L HA 0.032 4.371 4.340 -0.001 0.000 0.208 43 L C 1.122 178.030 176.870 0.063 0.000 1.077 43 L CA 1.522 56.403 54.840 0.069 0.000 0.747 43 L CB -0.501 41.594 42.059 0.059 0.000 0.896 43 L HN 0.449 nan 8.230 nan 0.000 0.432 44 K N -0.439 119.989 120.400 0.046 0.000 2.263 44 K HA 0.308 4.627 4.320 -0.001 0.000 0.272 44 K C 1.002 177.623 176.600 0.034 0.000 1.033 44 K CA 0.221 56.531 56.287 0.038 0.000 0.884 44 K CB 0.817 33.334 32.500 0.028 0.000 1.107 44 K HN 0.269 nan 8.250 nan 0.000 0.460 45 S N 0.521 116.241 115.700 0.032 0.000 2.419 45 S HA -0.157 4.313 4.470 -0.001 0.000 0.233 45 S C 2.065 176.676 174.600 0.018 0.000 1.016 45 S CA 1.689 59.903 58.200 0.024 0.000 0.974 45 S CB -0.222 62.988 63.200 0.016 0.000 0.786 45 S HN 1.001 nan 8.310 nan 0.000 0.492 46 E N 1.653 121.864 120.200 0.018 0.000 2.077 46 E HA 0.084 4.434 4.350 -0.001 0.000 0.193 46 E C 2.243 178.852 176.600 0.015 0.000 0.989 46 E CA 1.317 57.725 56.400 0.015 0.000 0.800 46 E CB -1.852 27.856 29.700 0.014 0.000 0.746 46 E HN 0.733 nan 8.360 nan 0.000 0.452 47 G N 0.371 109.182 108.800 0.017 0.000 2.418 47 G HA2 0.034 3.994 3.960 -0.001 0.000 0.217 47 G HA3 0.034 3.994 3.960 -0.001 0.000 0.217 47 G C 2.031 176.940 174.900 0.016 0.000 1.158 47 G CA 1.846 46.955 45.100 0.016 0.000 0.771 47 G HN 0.902 nan 8.290 nan 0.000 0.545 48 A N 0.217 123.049 122.820 0.019 0.000 1.930 48 A HA 0.049 4.369 4.320 -0.001 0.000 0.217 48 A C 2.227 179.824 177.584 0.021 0.000 1.175 48 A CA 1.758 53.807 52.037 0.020 0.000 0.627 48 A CB -0.225 18.789 19.000 0.023 0.000 0.815 48 A HN 0.272 nan 8.150 nan 0.000 0.443 49 E N -0.191 120.020 120.200 0.019 0.000 2.158 49 E HA -0.009 4.340 4.350 -0.001 0.000 0.191 49 E C 2.309 178.921 176.600 0.019 0.000 0.982 49 E CA 0.959 57.370 56.400 0.019 0.000 0.823 49 E CB -0.345 29.363 29.700 0.014 0.000 0.766 49 E HN 0.526 nan 8.360 nan 0.000 0.468 50 A N 0.734 123.564 122.820 0.017 0.000 1.978 50 A HA -0.143 4.176 4.320 -0.001 0.000 0.220 50 A C 2.487 180.081 177.584 0.017 0.000 1.170 50 A CA 1.417 53.464 52.037 0.015 0.000 0.636 50 A CB -0.432 18.576 19.000 0.013 0.000 0.810 50 A HN 0.140 nan 8.150 nan 0.000 0.448 51 V N -0.565 119.359 119.914 0.018 0.000 2.407 51 V HA -0.114 4.006 4.120 -0.001 0.000 0.245 51 V C 3.008 179.117 176.094 0.025 0.000 1.041 51 V CA 1.524 63.834 62.300 0.018 0.000 1.040 51 V CB -1.176 30.654 31.823 0.012 0.000 0.671 51 V HN 0.585 nan 8.190 nan 0.000 0.455 52 A N 0.438 123.277 122.820 0.031 0.000 1.908 52 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 52 A C 2.444 180.053 177.584 0.041 0.000 1.181 52 A CA 2.292 54.356 52.037 0.044 0.000 0.627 52 A CB -0.853 18.177 19.000 0.050 0.000 0.818 52 A HN 0.568 nan 8.150 nan 0.000 0.445 53 A N -0.164 122.674 122.820 0.031 0.000 1.883 53 A HA 0.081 4.401 4.320 -0.001 0.000 0.217 53 A C 2.532 180.132 177.584 0.026 0.000 1.186 53 A CA 2.458 54.511 52.037 0.027 0.000 0.624 53 A CB -1.100 17.912 19.000 0.020 0.000 0.822 53 A HN 1.148 nan 8.150 nan 0.000 0.444 54 A N -0.484 122.350 122.820 0.024 0.000 1.930 54 A HA -0.002 4.318 4.320 -0.001 0.000 0.217 54 A C 2.106 179.705 177.584 0.026 0.000 1.175 54 A CA 1.382 53.432 52.037 0.022 0.000 0.627 54 A CB -0.581 18.430 19.000 0.019 0.000 0.815 54 A HN 0.490 nan 8.150 nan 0.000 0.443 55 I N -0.742 119.847 120.570 0.030 0.000 2.163 55 I HA -0.288 3.882 4.170 -0.001 0.000 0.243 55 I C 2.785 178.923 176.117 0.034 0.000 1.085 55 I CA 1.458 62.778 61.300 0.034 0.000 1.347 55 I CB -0.293 37.730 38.000 0.038 0.000 1.044 55 I HN 0.267 nan 8.210 nan 0.000 0.408 56 R N 0.244 120.767 120.500 0.038 0.000 2.081 56 R HA -0.203 4.136 4.340 -0.001 0.000 0.235 56 R C 2.544 178.862 176.300 0.029 0.000 1.131 56 R CA 1.747 57.870 56.100 0.039 0.000 0.960 56 R CB -0.651 29.676 30.300 0.045 0.000 0.856 56 R HN 0.502 nan 8.270 nan 0.000 0.436 57 Q N 0.227 120.042 119.800 0.025 0.000 2.437 57 Q HA 0.064 4.404 4.340 -0.001 0.000 0.210 57 Q C 1.598 177.609 176.000 0.019 0.000 0.972 57 Q CA 1.503 57.319 55.803 0.020 0.000 0.903 57 Q CB -0.164 28.585 28.738 0.018 0.000 0.967 57 Q HN 0.506 nan 8.270 nan 0.000 0.486 58 A N -1.778 121.054 122.820 0.021 0.000 2.430 58 A HA 0.556 4.875 4.320 -0.001 0.000 0.243 58 A C 1.689 179.284 177.584 0.019 0.000 1.254 58 A CA 0.947 52.996 52.037 0.020 0.000 0.914 58 A CB 0.014 19.028 19.000 0.022 0.000 0.998 58 A HN 1.550 nan 8.150 nan 0.000 0.515 59 G N -1.880 106.932 108.800 0.019 0.000 2.168 59 G HA2 0.041 4.000 3.960 -0.001 0.000 0.197 59 G HA3 0.041 4.000 3.960 -0.001 0.000 0.197 59 G C 0.642 175.551 174.900 0.015 0.000 0.997 59 G CA 0.078 45.187 45.100 0.016 0.000 0.658 59 G HN 1.267 nan 8.290 nan 0.000 0.513 60 G N -0.741 108.071 108.800 0.019 0.000 2.557 60 G HA2 0.862 4.821 3.960 -0.001 0.000 0.302 60 G HA3 0.862 4.821 3.960 -0.001 0.000 0.302 60 G C -0.277 174.637 174.900 0.025 0.000 1.311 60 G CA 0.551 45.659 45.100 0.013 0.000 1.030 60 G HN 1.261 nan 8.290 nan 0.000 0.509 61 K N -1.188 119.215 120.400 0.006 0.000 2.358 61 K HA 0.873 5.193 4.320 -0.001 0.000 0.260 61 K C -0.459 176.177 176.600 0.060 0.000 0.956 61 K CA -0.264 56.055 56.287 0.053 0.000 0.834 61 K CB 1.520 34.034 32.500 0.023 0.000 1.102 61 K HN 2.006 nan 8.250 nan 0.000 0.431 62 A N 1.760 124.697 122.820 0.194 0.000 2.577 62 A HA 0.784 5.103 4.320 -0.001 0.000 0.297 62 A C -0.943 176.776 177.584 0.225 0.000 1.060 62 A CA -0.516 51.651 52.037 0.215 0.000 0.697 62 A CB 0.574 19.635 19.000 0.102 0.000 1.281 62 A HN 1.577 nan 8.150 nan 0.000 0.402 63 I N -0.378 120.333 120.570 0.235 0.000 2.646 63 I HA 0.922 5.092 4.170 -0.001 0.000 0.299 63 I C 0.291 176.457 176.117 0.081 0.000 1.036 63 I CA -0.916 60.448 61.300 0.107 0.000 1.074 63 I CB 2.403 40.417 38.000 0.023 0.000 1.258 63 I HN 0.704 nan 8.210 nan 0.000 0.430 64 G N 5.385 114.211 108.800 0.044 0.000 2.388 64 G HA2 0.754 4.714 3.960 -0.001 0.000 0.330 64 G HA3 0.754 4.714 3.960 -0.001 0.000 0.330 64 G C -1.050 173.860 174.900 0.017 0.000 1.142 64 G CA -0.785 44.335 45.100 0.033 0.000 0.908 64 G HN 0.624 nan 8.290 nan 0.000 0.473 65 L N 0.345 121.578 121.223 0.017 0.000 2.371 65 L HA 0.484 4.824 4.340 -0.001 0.000 0.262 65 L C 0.090 176.969 176.870 0.014 0.000 1.006 65 L CA -1.000 53.842 54.840 0.003 0.000 0.818 65 L CB 2.663 44.718 42.059 -0.006 0.000 1.354 65 L HN 0.468 nan 8.230 nan 0.000 0.415 66 E N 0.798 121.002 120.200 0.007 0.000 2.360 66 E HA 0.225 4.575 4.350 -0.001 0.000 0.269 66 E C -1.535 175.106 176.600 0.068 0.000 1.022 66 E CA -0.042 56.382 56.400 0.040 0.000 0.887 66 E CB 1.444 31.168 29.700 0.040 0.000 0.990 66 E HN 0.573 nan 8.360 nan 0.000 0.426 67 C N 5.536 124.920 119.300 0.139 0.000 2.716 67 C HA 0.280 4.740 4.460 -0.001 0.000 0.366 67 C C -0.859 174.258 174.990 0.210 0.000 1.073 67 C CA -0.956 58.199 59.018 0.229 0.000 1.260 67 C CB 0.762 28.579 27.740 0.129 0.000 1.755 67 C HN 0.759 nan 8.230 nan 0.000 0.475 68 N N 3.221 122.063 118.700 0.237 0.000 2.420 68 N HA 0.177 4.917 4.740 -0.001 0.000 0.249 68 N C 1.070 176.604 175.510 0.039 0.000 1.033 68 N CA 0.079 53.151 53.050 0.037 0.000 0.944 68 N CB 1.801 40.205 38.487 -0.139 0.000 1.113 68 N HN 0.806 nan 8.380 nan 0.000 0.502 69 V N 1.749 121.692 119.914 0.049 0.000 2.970 69 V HA -0.078 4.041 4.120 -0.001 0.000 0.260 69 V C 1.861 177.971 176.094 0.027 0.000 1.100 69 V CA 1.895 64.220 62.300 0.041 0.000 1.122 69 V CB -1.371 30.465 31.823 0.021 0.000 0.721 69 V HN 0.751 nan 8.190 nan 0.000 0.483 70 T N -3.098 111.465 114.554 0.015 0.000 3.148 70 T HA 0.010 4.360 4.350 -0.001 0.000 0.253 70 T C 0.665 175.398 174.700 0.055 0.000 1.134 70 T CA 0.566 62.683 62.100 0.027 0.000 1.051 70 T CB -0.459 68.430 68.868 0.035 0.000 0.959 70 T HN 0.587 nan 8.240 nan 0.000 0.525 71 D N 1.313 121.719 120.400 0.011 0.000 2.373 71 D HA 0.169 4.809 4.640 -0.001 0.000 0.227 71 D C 0.892 177.232 176.300 0.066 0.000 1.091 71 D CA -0.183 53.810 54.000 -0.012 0.000 0.840 71 D CB 1.764 42.416 40.800 -0.248 0.000 1.060 71 D HN 0.146 nan 8.370 nan 0.000 0.502 72 E N 2.902 123.147 120.200 0.074 0.000 2.160 72 E HA -0.251 4.099 4.350 -0.001 0.000 0.195 72 E C 1.336 177.995 176.600 0.099 0.000 0.991 72 E CA 1.709 58.156 56.400 0.079 0.000 0.810 72 E CB 0.242 29.981 29.700 0.064 0.000 0.742 72 E HN 0.408 nan 8.360 nan 0.000 0.466 73 Q N -0.985 118.894 119.800 0.132 0.000 2.187 73 Q HA -0.003 4.336 4.340 -0.001 0.000 0.199 73 Q C 1.920 178.019 176.000 0.165 0.000 0.957 73 Q CA 1.387 57.274 55.803 0.140 0.000 0.857 73 Q CB -0.148 28.676 28.738 0.143 0.000 0.929 73 Q HN 0.581 nan 8.270 nan 0.000 0.453 74 H N -0.538 118.551 119.070 0.031 0.000 2.321 74 H HA -0.029 4.527 4.556 -0.001 0.000 0.300 74 H C 1.973 177.316 175.328 0.025 0.000 1.087 74 H CA 1.138 57.204 56.048 0.029 0.000 1.319 74 H CB 0.293 30.078 29.762 0.037 0.000 1.379 74 H HN 0.168 nan 8.280 nan 0.000 0.501 75 R N 1.008 121.605 120.500 0.162 0.000 2.103 75 R HA -0.163 4.176 4.340 -0.001 0.000 0.234 75 R C 2.312 178.649 176.300 0.061 0.000 1.132 75 R CA 1.532 57.687 56.100 0.091 0.000 0.925 75 R CB -0.371 29.972 30.300 0.072 0.000 0.842 75 R HN 0.468 nan 8.270 nan 0.000 0.430 76 E N 0.274 120.509 120.200 0.059 0.000 2.114 76 E HA -0.259 4.090 4.350 -0.001 0.000 0.199 76 E C 2.018 178.629 176.600 0.019 0.000 1.008 76 E CA 1.514 57.939 56.400 0.041 0.000 0.810 76 E CB -0.163 29.562 29.700 0.041 0.000 0.739 76 E HN 0.423 nan 8.360 nan 0.000 0.456 77 A N 0.530 123.355 122.820 0.009 0.000 1.930 77 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 77 A C 2.453 180.023 177.584 -0.024 0.000 1.175 77 A CA 1.082 53.105 52.037 -0.023 0.000 0.627 77 A CB -0.467 18.496 19.000 -0.062 0.000 0.815 77 A HN 0.132 nan 8.150 nan 0.000 0.443 78 V N 0.644 120.556 119.914 -0.003 0.000 2.343 78 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 78 V C 2.439 178.534 176.094 0.001 0.000 1.051 78 V CA 1.671 63.974 62.300 0.005 0.000 1.036 78 V CB -0.631 31.209 31.823 0.029 0.000 0.654 78 V HN 0.506 nan 8.190 nan 0.000 0.451 79 I N 0.087 120.658 120.570 0.002 0.000 2.179 79 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 79 I C 2.430 178.500 176.117 -0.079 0.000 1.088 79 I CA 1.794 63.081 61.300 -0.021 0.000 1.357 79 I CB -1.181 36.831 38.000 0.020 0.000 1.051 79 I HN 0.353 nan 8.210 nan 0.000 0.409 80 K N 0.803 121.167 120.400 -0.060 0.000 2.032 80 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 80 K C 2.231 178.783 176.600 -0.079 0.000 1.048 80 K CA 1.730 57.973 56.287 -0.074 0.000 0.927 80 K CB -0.084 32.387 32.500 -0.048 0.000 0.712 80 K HN 0.276 nan 8.250 nan 0.000 0.441 81 A N 1.014 123.795 122.820 -0.065 0.000 1.883 81 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 81 A C 2.313 179.843 177.584 -0.090 0.000 1.186 81 A CA 2.146 54.134 52.037 -0.080 0.000 0.624 81 A CB -0.926 18.038 19.000 -0.061 0.000 0.822 81 A HN 0.486 nan 8.150 nan 0.000 0.444 82 A N -0.282 122.522 122.820 -0.028 0.000 1.865 82 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 82 A C 2.215 179.806 177.584 0.012 0.000 1.191 82 A CA 1.622 53.691 52.037 0.054 0.000 0.623 82 A CB -0.701 18.348 19.000 0.082 0.000 0.826 82 A HN 0.487 nan 8.150 nan 0.000 0.444 83 L N -0.548 120.636 121.223 -0.065 0.000 2.017 83 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 83 L C 2.171 178.995 176.870 -0.077 0.000 1.073 83 L CA 1.652 56.440 54.840 -0.088 0.000 0.745 83 L CB -0.741 41.212 42.059 -0.177 0.000 0.894 83 L HN 0.327 nan 8.230 nan 0.000 0.432 84 D N -0.754 119.583 120.400 -0.104 0.000 2.144 84 D HA -0.200 4.439 4.640 -0.001 0.000 0.200 84 D C 2.217 178.419 176.300 -0.162 0.000 0.978 84 D CA 1.072 55.006 54.000 -0.111 0.000 0.833 84 D CB 0.022 40.758 40.800 -0.107 0.000 0.961 84 D HN 0.248 nan 8.370 nan 0.000 0.470 85 Q N -1.393 118.242 119.800 -0.274 0.000 2.204 85 Q HA 0.064 4.403 4.340 -0.001 0.000 0.198 85 Q C 0.748 176.404 176.000 -0.574 0.000 0.946 85 Q CA 0.842 56.320 55.803 -0.542 0.000 0.859 85 Q CB 0.240 28.452 28.738 -0.876 0.000 0.946 85 Q HN 0.169 nan 8.270 nan 0.000 0.474 86 F N -2.734 117.204 119.950 -0.021 0.000 2.817 86 F HA 0.432 4.959 4.527 -0.001 0.000 0.333 86 F C 1.316 177.105 175.800 -0.017 0.000 1.085 86 F CA 0.307 58.298 58.000 -0.015 0.000 1.170 86 F CB 1.146 40.141 39.000 -0.009 0.000 1.066 86 F HN 0.111 nan 8.300 nan 0.000 0.564 87 G N 0.985 109.850 108.800 0.107 0.000 2.241 87 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.244 87 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.244 87 G C 0.366 175.292 174.900 0.044 0.000 0.998 87 G CA 0.398 45.533 45.100 0.058 0.000 0.621 87 G HN 0.501 nan 8.290 nan 0.000 0.519 88 K N -1.012 119.426 120.400 0.063 0.000 2.672 88 K HA 0.736 5.055 4.320 -0.001 0.000 0.295 88 K C -1.605 175.026 176.600 0.052 0.000 1.042 88 K CA -1.178 55.135 56.287 0.044 0.000 0.869 88 K CB 1.070 33.599 32.500 0.048 0.000 1.541 88 K HN 0.342 nan 8.250 nan 0.000 0.396 89 I N 1.546 122.148 120.570 0.054 0.000 2.466 89 I HA 0.250 4.420 4.170 -0.001 0.000 0.289 89 I C 0.474 176.626 176.117 0.058 0.000 1.026 89 I CA -0.709 60.628 61.300 0.062 0.000 1.078 89 I CB 2.305 40.349 38.000 0.074 0.000 1.249 89 I HN 1.029 nan 8.210 nan 0.000 0.429 90 T N 1.438 116.015 114.554 0.039 0.000 2.987 90 T HA 0.270 4.620 4.350 -0.001 0.000 0.248 90 T C 0.355 175.070 174.700 0.025 0.000 0.997 90 T CA 0.061 62.174 62.100 0.023 0.000 1.013 90 T CB 0.416 69.283 68.868 -0.001 0.000 1.077 90 T HN 0.230 nan 8.240 nan 0.000 0.483 91 V N 2.365 122.306 119.914 0.045 0.000 2.540 91 V HA 0.727 4.847 4.120 -0.001 0.000 0.302 91 V C -1.325 174.821 176.094 0.088 0.000 1.035 91 V CA -1.050 61.294 62.300 0.074 0.000 0.873 91 V CB 1.841 33.737 31.823 0.121 0.000 0.992 91 V HN 0.455 nan 8.190 nan 0.000 0.428 92 L N 6.324 127.592 121.223 0.076 0.000 2.343 92 L HA 0.685 5.024 4.340 -0.001 0.000 0.278 92 L C -0.671 176.233 176.870 0.056 0.000 0.996 92 L CA -0.085 54.790 54.840 0.059 0.000 0.831 92 L CB 1.793 43.876 42.059 0.040 0.000 1.232 92 L HN 0.440 nan 8.230 nan 0.000 0.413 93 V N 4.951 124.886 119.914 0.036 0.000 2.318 93 V HA 0.346 4.465 4.120 -0.001 0.000 0.271 93 V C 0.049 176.135 176.094 -0.013 0.000 1.030 93 V CA -0.481 61.819 62.300 0.001 0.000 0.844 93 V CB 0.747 32.523 31.823 -0.079 0.000 1.015 93 V HN 0.782 nan 8.190 nan 0.000 0.460 94 N N 3.967 122.666 118.700 -0.003 0.000 2.508 94 N HA 0.137 4.877 4.740 -0.001 0.000 0.253 94 N C 0.847 176.346 175.510 -0.019 0.000 1.145 94 N CA -0.182 52.864 53.050 -0.007 0.000 0.973 94 N CB 0.231 38.719 38.487 0.002 0.000 1.305 94 N HN 0.691 nan 8.380 nan 0.000 0.506 95 N N 1.647 120.331 118.700 -0.025 0.000 2.332 95 N HA 0.135 4.875 4.740 -0.001 0.000 0.190 95 N C -0.068 175.430 175.510 -0.020 0.000 1.117 95 N CA -0.226 52.807 53.050 -0.028 0.000 0.883 95 N CB 0.454 38.915 38.487 -0.043 0.000 1.089 95 N HN 0.462 nan 8.380 nan 0.000 0.480 96 A N -0.267 122.544 122.820 -0.017 0.000 2.462 96 A HA 0.611 4.931 4.320 -0.001 0.000 0.243 96 A C 0.713 178.279 177.584 -0.030 0.000 1.076 96 A CA 0.608 52.638 52.037 -0.012 0.000 0.773 96 A CB -0.188 18.811 19.000 -0.002 0.000 1.010 96 A HN 0.459 nan 8.150 nan 0.000 0.493 97 G N -0.736 108.048 108.800 -0.026 0.000 2.324 97 G HA2 0.703 4.663 3.960 -0.001 0.000 0.293 97 G HA3 0.703 4.663 3.960 -0.001 0.000 0.293 97 G C -0.344 174.559 174.900 0.005 0.000 1.297 97 G CA 0.290 45.361 45.100 -0.048 0.000 0.853 97 G HN 2.385 nan 8.290 nan 0.000 0.535 98 G N -2.365 106.458 108.800 0.037 0.000 2.336 98 G HA2 0.787 4.747 3.960 -0.001 0.000 0.286 98 G HA3 0.787 4.747 3.960 -0.001 0.000 0.286 98 G C 0.516 175.497 174.900 0.134 0.000 1.269 98 G CA 1.476 46.627 45.100 0.085 0.000 0.873 98 G HN 2.907 nan 8.290 nan 0.000 0.494 99 G N -2.102 106.741 108.800 0.071 0.000 2.660 99 G HA2 0.584 4.543 3.960 -0.001 0.000 0.247 99 G HA3 0.584 4.543 3.960 -0.001 0.000 0.247 99 G C 0.718 175.428 174.900 -0.316 0.000 1.328 99 G CA 0.956 46.070 45.100 0.024 0.000 0.884 99 G HN 2.919 nan 8.290 nan 0.000 0.531 100 G N -1.736 106.825 108.800 -0.398 0.000 2.367 100 G HA2 0.695 4.654 3.960 -0.001 0.000 0.272 100 G HA3 0.695 4.654 3.960 -0.001 0.000 0.272 100 G C -3.354 171.406 174.900 -0.235 0.000 1.271 100 G CA 0.329 45.062 45.100 -0.612 0.000 0.893 100 G HN 1.033 nan 8.290 nan 0.000 0.485 101 P HA 0.326 nan 4.420 nan 0.000 0.262 101 P C -0.631 176.673 177.300 0.006 0.000 1.182 101 P CA 0.614 63.692 63.100 -0.036 0.000 0.761 101 P CB 0.491 32.172 31.700 -0.033 0.000 0.795 102 K N 3.364 123.799 120.400 0.058 0.000 2.527 102 K HA 0.425 4.744 4.320 -0.001 0.000 0.260 102 K C -2.766 173.899 176.600 0.108 0.000 0.937 102 K CA -2.123 54.211 56.287 0.078 0.000 0.826 102 K CB 2.360 34.921 32.500 0.102 0.000 1.359 102 K HN 0.242 nan 8.250 nan 0.000 0.434 103 P HA 0.010 nan 4.420 nan 0.000 0.272 103 P C 0.407 177.809 177.300 0.170 0.000 1.223 103 P CA -0.291 62.885 63.100 0.126 0.000 0.784 103 P CB 0.411 32.166 31.700 0.092 0.000 0.923 104 F N 2.695 122.683 119.950 0.064 0.000 2.184 104 F HA -0.239 4.288 4.527 -0.001 0.000 0.301 104 F C 1.244 177.072 175.800 0.046 0.000 1.076 104 F CA 2.306 60.343 58.000 0.061 0.000 1.295 104 F CB -0.470 38.553 39.000 0.038 0.000 1.026 104 F HN 0.267 nan 8.300 nan 0.000 0.494 105 D N 0.613 120.974 120.400 -0.066 0.000 2.395 105 D HA 0.008 4.648 4.640 -0.001 0.000 0.226 105 D C 0.718 176.960 176.300 -0.096 0.000 1.146 105 D CA -0.177 53.724 54.000 -0.165 0.000 0.830 105 D CB -1.396 39.396 40.800 -0.013 0.000 0.958 105 D HN 0.498 nan 8.370 nan 0.000 0.501 106 M N -0.317 119.252 119.600 -0.052 0.000 2.247 106 M HA 0.222 4.701 4.480 -0.001 0.000 0.318 106 M C -2.063 174.231 176.300 -0.011 0.000 1.054 106 M CA -0.840 54.465 55.300 0.010 0.000 1.117 106 M CB -0.319 32.331 32.600 0.083 0.000 1.515 106 M HN -0.251 nan 8.290 nan 0.000 0.442 107 P HA 0.041 nan 4.420 nan 0.000 0.269 107 P C 0.354 177.689 177.300 0.058 0.000 1.209 107 P CA -0.289 62.821 63.100 0.016 0.000 0.776 107 P CB 0.556 32.268 31.700 0.020 0.000 0.876 108 M N 1.712 121.337 119.600 0.041 0.000 2.149 108 M HA -0.143 4.337 4.480 -0.001 0.000 0.261 108 M C 2.127 178.526 176.300 0.165 0.000 1.064 108 M CA 2.211 57.562 55.300 0.085 0.000 1.102 108 M CB -1.951 30.670 32.600 0.035 0.000 1.369 108 M HN 0.519 nan 8.290 nan 0.000 0.408 109 S N 0.237 116.010 115.700 0.122 0.000 2.374 109 S HA -0.202 4.267 4.470 -0.001 0.000 0.227 109 S C 1.526 176.244 174.600 0.197 0.000 1.037 109 S CA 1.772 60.056 58.200 0.139 0.000 1.024 109 S CB -0.625 62.616 63.200 0.068 0.000 0.861 109 S HN 0.380 nan 8.310 nan 0.000 0.456 110 D N 0.499 121.006 120.400 0.178 0.000 2.149 110 D HA 0.075 4.715 4.640 -0.001 0.000 0.201 110 D C 1.482 177.952 176.300 0.283 0.000 0.972 110 D CA 0.705 54.834 54.000 0.215 0.000 0.835 110 D CB -0.497 40.396 40.800 0.154 0.000 0.966 110 D HN 0.480 nan 8.370 nan 0.000 0.476 111 F N 1.680 121.717 119.950 0.146 0.000 2.146 111 F HA -0.099 4.428 4.527 -0.001 0.000 0.298 111 F C 2.076 178.028 175.800 0.254 0.000 1.096 111 F CA 1.327 59.432 58.000 0.174 0.000 1.275 111 F CB 0.136 39.198 39.000 0.104 0.000 1.008 111 F HN -0.095 nan 8.300 nan 0.000 0.480 112 E N -0.547 119.878 120.200 0.374 0.000 2.107 112 E HA -0.262 4.088 4.350 -0.001 0.000 0.191 112 E C 2.066 178.791 176.600 0.208 0.000 0.982 112 E CA 1.101 57.671 56.400 0.284 0.000 0.809 112 E CB -0.695 29.167 29.700 0.270 0.000 0.756 112 E HN 0.659 nan 8.360 nan 0.000 0.459 113 W N 1.700 123.033 121.300 0.055 0.000 2.363 113 W HA -0.166 4.495 4.660 0.001 0.000 0.296 113 W C 2.066 178.535 176.519 -0.084 0.000 1.212 113 W CA 1.511 58.855 57.345 -0.001 0.000 1.260 113 W CB -0.043 29.422 29.460 0.009 0.000 1.131 113 W HN 0.073 nan 8.180 nan 0.000 0.530 114 A N 0.211 122.914 122.820 -0.195 0.000 1.940 114 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 114 A C 1.777 178.925 177.584 -0.728 0.000 1.176 114 A CA 1.674 53.443 52.037 -0.447 0.000 0.631 114 A CB -1.419 17.330 19.000 -0.418 0.000 0.814 114 A HN 0.341 nan 8.150 nan 0.000 0.446 115 F N 0.125 119.704 119.950 -0.618 0.000 2.187 115 F HA 0.011 4.538 4.527 -0.001 0.000 0.295 115 F C 2.900 177.993 175.800 -1.178 0.000 1.091 115 F CA 1.649 59.118 58.000 -0.884 0.000 1.308 115 F CB -0.368 38.070 39.000 -0.938 0.000 1.030 115 F HN 0.288 nan 8.300 nan 0.000 0.487 116 K N 0.395 120.330 120.400 -0.774 0.000 2.026 116 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 116 K C 1.863 178.126 176.600 -0.561 0.000 1.048 116 K CA 1.800 57.796 56.287 -0.485 0.000 0.929 116 K CB -1.396 30.969 32.500 -0.225 0.000 0.713 116 K HN 0.257 nan 8.250 nan 0.000 0.439 117 L N 1.475 122.151 121.223 -0.911 0.000 2.044 117 L HA -0.024 4.316 4.340 -0.001 0.000 0.205 117 L C 1.665 178.268 176.870 -0.446 0.000 1.075 117 L CA 1.929 56.304 54.840 -0.774 0.000 0.747 117 L CB -0.294 41.155 42.059 -1.017 0.000 0.903 117 L HN 0.445 nan 8.230 nan 0.000 0.435 118 N N -1.300 117.112 118.700 -0.480 0.000 2.415 118 N HA -0.010 4.730 4.740 -0.001 0.000 0.176 118 N C 1.530 176.870 175.510 -0.283 0.000 1.042 118 N CA 1.146 53.978 53.050 -0.365 0.000 0.902 118 N CB 0.633 38.854 38.487 -0.443 0.000 0.986 118 N HN 0.336 nan 8.380 nan 0.000 0.447 119 L N -1.206 119.835 121.223 -0.303 0.000 2.666 119 L HA 0.291 4.631 4.340 -0.001 0.000 0.184 119 L C 1.318 178.272 176.870 0.141 0.000 1.092 119 L CA 0.495 55.273 54.840 -0.103 0.000 0.857 119 L CB -0.468 41.530 42.059 -0.101 0.000 1.281 119 L HN -0.253 nan 8.230 nan 0.000 0.489 120 F N 0.740 120.705 119.950 0.024 0.000 2.171 120 F HA -0.137 4.390 4.527 -0.001 0.000 0.300 120 F C 2.937 178.799 175.800 0.104 0.000 1.090 120 F CA 1.156 59.210 58.000 0.091 0.000 1.293 120 F CB -1.810 37.225 39.000 0.058 0.000 1.013 120 F HN 0.363 nan 8.300 nan 0.000 0.486 121 S N 1.448 117.254 115.700 0.177 0.000 2.356 121 S HA -0.174 4.295 4.470 -0.001 0.000 0.223 121 S C 1.953 176.602 174.600 0.083 0.000 1.032 121 S CA 1.497 59.750 58.200 0.089 0.000 1.005 121 S CB -1.106 62.087 63.200 -0.011 0.000 0.867 121 S HN 0.334 nan 8.310 nan 0.000 0.449 122 L N -0.913 120.357 121.223 0.078 0.000 2.240 122 L HA 0.365 4.705 4.340 -0.001 0.000 0.211 122 L C 2.119 179.056 176.870 0.112 0.000 1.106 122 L CA 1.047 55.927 54.840 0.067 0.000 0.793 122 L CB -1.650 40.433 42.059 0.040 0.000 0.927 122 L HN 0.251 nan 8.230 nan 0.000 0.446 123 F N 1.274 121.255 119.950 0.051 0.000 2.102 123 F HA -0.108 4.418 4.527 -0.001 0.000 0.298 123 F C 2.683 178.508 175.800 0.041 0.000 1.105 123 F CA 1.616 59.648 58.000 0.054 0.000 1.239 123 F CB -0.242 38.808 39.000 0.084 0.000 0.991 123 F HN 0.114 nan 8.300 nan 0.000 0.474 124 R N 0.677 121.133 120.500 -0.074 0.000 2.073 124 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 124 R C 2.047 178.253 176.300 -0.156 0.000 1.134 124 R CA 1.726 57.728 56.100 -0.164 0.000 0.952 124 R CB -1.362 28.952 30.300 0.023 0.000 0.850 124 R HN 0.388 nan 8.270 nan 0.000 0.433 125 L N 0.451 121.635 121.223 -0.065 0.000 2.191 125 L HA -0.049 4.291 4.340 -0.001 0.000 0.212 125 L C 2.007 178.840 176.870 -0.062 0.000 1.103 125 L CA 1.712 56.531 54.840 -0.036 0.000 0.769 125 L CB -0.751 41.309 42.059 0.003 0.000 0.908 125 L HN 0.181 nan 8.230 nan 0.000 0.438 126 S N -1.356 114.276 115.700 -0.113 0.000 2.371 126 S HA -0.180 4.290 4.470 -0.001 0.000 0.224 126 S C 1.832 176.323 174.600 -0.181 0.000 1.029 126 S CA 0.855 58.984 58.200 -0.118 0.000 0.978 126 S CB -0.119 63.020 63.200 -0.101 0.000 0.833 126 S HN 0.490 nan 8.310 nan 0.000 0.466 127 Q N 0.625 120.223 119.800 -0.338 0.000 2.045 127 Q HA -0.104 4.236 4.340 -0.001 0.000 0.206 127 Q C 2.176 178.075 176.000 -0.169 0.000 0.991 127 Q CA 1.360 56.975 55.803 -0.314 0.000 0.851 127 Q CB -0.360 28.114 28.738 -0.441 0.000 0.911 127 Q HN 0.456 nan 8.270 nan 0.000 0.418 128 L N -0.485 120.667 121.223 -0.118 0.000 2.083 128 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 128 L C 2.289 179.178 176.870 0.032 0.000 1.083 128 L CA 1.044 55.864 54.840 -0.032 0.000 0.752 128 L CB -0.341 41.725 42.059 0.012 0.000 0.899 128 L HN 0.222 nan 8.230 nan 0.000 0.433 129 A N -0.739 122.101 122.820 0.032 0.000 2.030 129 A HA 0.130 4.449 4.320 -0.001 0.000 0.215 129 A C 2.469 180.077 177.584 0.040 0.000 1.164 129 A CA 0.941 53.045 52.037 0.113 0.000 0.697 129 A CB -0.373 18.669 19.000 0.070 0.000 0.827 129 A HN 0.330 nan 8.150 nan 0.000 0.457 130 A N 0.985 123.777 122.820 -0.047 0.000 1.883 130 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 130 A C 0.172 177.697 177.584 -0.099 0.000 1.186 130 A CA 1.899 53.898 52.037 -0.062 0.000 0.624 130 A CB -1.609 17.346 19.000 -0.075 0.000 0.822 130 A HN 0.439 nan 8.150 nan 0.000 0.444 131 P HA -0.159 nan 4.420 nan 0.000 0.215 131 P C 1.012 178.173 177.300 -0.231 0.000 1.153 131 P CA 1.451 64.399 63.100 -0.253 0.000 0.853 131 P CB -0.287 31.185 31.700 -0.380 0.000 0.788 132 H N -1.373 117.692 119.070 -0.008 0.000 2.353 132 H HA 0.007 4.563 4.556 -0.001 0.000 0.300 132 H C 2.068 177.396 175.328 -0.001 0.000 1.090 132 H CA 1.245 57.292 56.048 -0.001 0.000 1.327 132 H CB -1.030 28.735 29.762 0.004 0.000 1.383 132 H HN 0.179 nan 8.280 nan 0.000 0.508 133 M N 0.583 120.239 119.600 0.093 0.000 2.108 133 M HA -0.227 4.253 4.480 -0.001 0.000 0.261 133 M C 2.585 178.896 176.300 0.018 0.000 1.066 133 M CA 1.576 56.903 55.300 0.045 0.000 1.107 133 M CB -0.229 32.385 32.600 0.023 0.000 1.356 133 M HN 0.246 nan 8.290 nan 0.000 0.406 134 Q N 0.846 120.644 119.800 -0.003 0.000 2.050 134 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 134 Q C 2.296 178.297 176.000 0.001 0.000 0.980 134 Q CA 2.614 58.411 55.803 -0.011 0.000 0.840 134 Q CB -0.103 28.618 28.738 -0.028 0.000 0.898 134 Q HN 0.507 nan 8.270 nan 0.000 0.424 135 K N 0.347 120.754 120.400 0.011 0.000 2.044 135 K HA -0.072 4.248 4.320 -0.001 0.000 0.210 135 K C 1.897 178.513 176.600 0.027 0.000 1.049 135 K CA 1.620 57.921 56.287 0.024 0.000 0.927 135 K CB -1.393 31.137 32.500 0.050 0.000 0.713 135 K HN 0.493 nan 8.250 nan 0.000 0.443 136 A N -0.469 122.372 122.820 0.035 0.000 2.248 136 A HA 0.409 4.729 4.320 -0.001 0.000 0.210 136 A C 2.079 179.669 177.584 0.011 0.000 1.174 136 A CA 1.191 53.244 52.037 0.026 0.000 0.750 136 A CB -1.033 17.987 19.000 0.034 0.000 0.780 136 A HN 1.771 nan 8.150 nan 0.000 0.478 137 G N -2.676 106.128 108.800 0.006 0.000 2.143 137 G HA2 0.262 4.222 3.960 -0.001 0.000 0.248 137 G HA3 0.262 4.222 3.960 -0.001 0.000 0.248 137 G C 0.873 175.768 174.900 -0.007 0.000 0.991 137 G CA 0.439 45.538 45.100 -0.002 0.000 0.689 137 G HN 2.366 nan 8.290 nan 0.000 0.522 138 G N -2.347 106.449 108.800 -0.006 0.000 2.329 138 G HA2 0.694 4.654 3.960 -0.001 0.000 0.308 138 G HA3 0.694 4.654 3.960 -0.001 0.000 0.308 138 G C -0.134 174.759 174.900 -0.012 0.000 1.587 138 G CA 0.808 45.900 45.100 -0.013 0.000 0.978 138 G HN 2.122 nan 8.290 nan 0.000 0.685 139 G N -1.203 107.586 108.800 -0.017 0.000 2.684 139 G HA2 1.028 4.988 3.960 -0.001 0.000 0.290 139 G HA3 1.028 4.988 3.960 -0.001 0.000 0.290 139 G C -0.806 174.078 174.900 -0.026 0.000 1.425 139 G CA 0.289 45.381 45.100 -0.015 0.000 0.822 139 G HN 2.039 nan 8.290 nan 0.000 0.482 140 A N 0.153 122.961 122.820 -0.019 0.000 2.330 140 A HA 0.795 5.115 4.320 -0.001 0.000 0.313 140 A C -0.668 176.921 177.584 0.009 0.000 1.124 140 A CA -0.529 51.495 52.037 -0.022 0.000 0.774 140 A CB 0.815 19.790 19.000 -0.042 0.000 1.198 140 A HN 0.612 nan 8.150 nan 0.000 0.465 141 I N 2.358 122.930 120.570 0.004 0.000 2.377 141 I HA 0.450 4.619 4.170 -0.001 0.000 0.293 141 I C -0.901 175.230 176.117 0.023 0.000 0.987 141 I CA -0.752 60.559 61.300 0.018 0.000 1.185 141 I CB 1.798 39.804 38.000 0.011 0.000 1.341 141 I HN 0.566 nan 8.210 nan 0.000 0.455 142 L N 7.360 128.607 121.223 0.039 0.000 2.406 142 L HA 0.515 4.855 4.340 -0.001 0.000 0.272 142 L C -1.147 175.739 176.870 0.025 0.000 0.980 142 L CA -0.255 54.609 54.840 0.040 0.000 0.831 142 L CB 1.428 43.532 42.059 0.075 0.000 1.253 142 L HN 0.440 nan 8.230 nan 0.000 0.406 143 N N 6.151 124.862 118.700 0.018 0.000 2.419 143 N HA 0.425 5.165 4.740 -0.001 0.000 0.277 143 N C -0.832 174.678 175.510 -0.000 0.000 1.006 143 N CA -0.452 52.602 53.050 0.006 0.000 0.923 143 N CB 2.191 40.682 38.487 0.007 0.000 1.140 143 N HN 0.442 nan 8.380 nan 0.000 0.488 144 I N 1.256 121.819 120.570 -0.011 0.000 2.291 144 I HA 0.136 4.305 4.170 -0.001 0.000 0.292 144 I C 1.260 177.360 176.117 -0.029 0.000 1.064 144 I CA 0.141 61.433 61.300 -0.012 0.000 1.269 144 I CB 0.066 38.058 38.000 -0.014 0.000 1.418 144 I HN 0.372 nan 8.210 nan 0.000 0.485 145 S N 4.696 120.377 115.700 -0.031 0.000 2.448 145 S HA 0.607 5.076 4.470 -0.001 0.000 0.271 145 S C 0.089 174.654 174.600 -0.058 0.000 1.145 145 S CA -0.270 57.892 58.200 -0.065 0.000 1.022 145 S CB 1.344 64.510 63.200 -0.058 0.000 1.202 145 S HN 0.684 nan 8.310 nan 0.000 0.479 146 S N -0.808 114.841 115.700 -0.084 0.000 2.564 146 S HA 0.418 4.888 4.470 -0.001 0.000 0.274 146 S C 0.692 175.273 174.600 -0.032 0.000 1.124 146 S CA -0.624 57.550 58.200 -0.043 0.000 0.869 146 S CB 1.058 64.207 63.200 -0.086 0.000 1.105 146 S HN 0.668 nan 8.310 nan 0.000 0.472 147 M N 2.370 121.977 119.600 0.012 0.000 2.279 147 M HA -0.059 4.421 4.480 -0.001 0.000 0.264 147 M C 2.200 178.503 176.300 0.006 0.000 1.062 147 M CA 1.657 56.965 55.300 0.013 0.000 1.099 147 M CB -0.630 31.988 32.600 0.029 0.000 1.394 147 M HN 0.823 nan 8.290 nan 0.000 0.426 148 A N 0.488 123.317 122.820 0.015 0.000 2.076 148 A HA -0.056 4.264 4.320 -0.001 0.000 0.220 148 A C 2.260 179.809 177.584 -0.057 0.000 1.160 148 A CA 1.720 53.762 52.037 0.009 0.000 0.653 148 A CB -1.242 17.801 19.000 0.072 0.000 0.801 148 A HN 0.575 nan 8.150 nan 0.000 0.455 149 G N -1.163 107.580 108.800 -0.094 0.000 2.534 149 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.217 149 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.217 149 G C 1.317 176.190 174.900 -0.044 0.000 1.128 149 G CA 0.852 45.897 45.100 -0.092 0.000 0.784 149 G HN 0.649 nan 8.290 nan 0.000 0.542 150 E N -0.495 119.689 120.200 -0.026 0.000 2.399 150 E HA 0.077 4.427 4.350 -0.001 0.000 0.205 150 E C 0.227 176.823 176.600 -0.006 0.000 0.906 150 E CA -0.461 55.931 56.400 -0.014 0.000 0.998 150 E CB 0.411 30.107 29.700 -0.007 0.000 1.002 150 E HN 0.201 nan 8.360 nan 0.000 0.501 151 N N 1.399 120.098 118.700 -0.001 0.000 2.413 151 N HA 0.171 4.911 4.740 -0.001 0.000 0.266 151 N C -0.104 175.413 175.510 0.012 0.000 1.238 151 N CA 0.302 53.355 53.050 0.005 0.000 0.972 151 N CB 1.145 39.639 38.487 0.012 0.000 1.210 151 N HN -0.030 nan 8.380 nan 0.000 0.547 152 T N -1.869 112.692 114.554 0.012 0.000 2.886 152 T HA 0.617 4.967 4.350 -0.001 0.000 0.292 152 T C -0.574 174.138 174.700 0.021 0.000 1.012 152 T CA -0.831 61.281 62.100 0.018 0.000 0.982 152 T CB 1.918 70.792 68.868 0.010 0.000 1.018 152 T HN 0.423 nan 8.240 nan 0.000 0.451 153 N N 0.296 119.016 118.700 0.034 0.000 3.348 153 N HA 0.321 5.060 4.740 -0.001 0.000 0.233 153 N C -0.740 174.797 175.510 0.045 0.000 1.440 153 N CA -0.412 52.658 53.050 0.033 0.000 0.887 153 N CB 2.023 40.531 38.487 0.035 0.000 1.410 153 N HN 0.882 nan 8.380 nan 0.000 0.502 154 V N 0.399 120.335 119.914 0.037 0.000 3.139 154 V HA 0.371 4.490 4.120 -0.001 0.000 0.307 154 V C 0.954 177.089 176.094 0.069 0.000 1.095 154 V CA 0.084 62.412 62.300 0.046 0.000 1.160 154 V CB 0.214 32.056 31.823 0.032 0.000 1.003 154 V HN 0.907 nan 8.190 nan 0.000 0.489 155 R N 0.773 121.330 120.500 0.095 0.000 3.875 155 R HA -0.145 4.195 4.340 -0.001 0.000 0.321 155 R C 0.545 176.920 176.300 0.126 0.000 1.196 155 R CA 1.276 57.442 56.100 0.110 0.000 0.868 155 R CB -1.298 29.046 30.300 0.073 0.000 1.333 155 R HN 0.766 nan 8.270 nan 0.000 0.522 156 M N -1.380 118.307 119.600 0.144 0.000 2.484 156 M HA 0.227 4.707 4.480 -0.001 0.000 0.307 156 M C 1.860 178.274 176.300 0.190 0.000 1.149 156 M CA 0.518 55.915 55.300 0.163 0.000 0.972 156 M CB 0.545 33.226 32.600 0.135 0.000 1.400 156 M HN 0.280 nan 8.290 nan 0.000 0.508 157 A N 1.178 124.149 122.820 0.251 0.000 1.859 157 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 157 A C 2.348 180.154 177.584 0.369 0.000 1.198 157 A CA 2.900 55.157 52.037 0.366 0.000 0.629 157 A CB -0.711 18.570 19.000 0.467 0.000 0.830 157 A HN 0.562 nan 8.150 nan 0.000 0.446 158 S N -2.548 113.293 115.700 0.237 0.000 2.388 158 S HA -0.096 4.374 4.470 -0.001 0.000 0.223 158 S C 2.010 176.487 174.600 -0.205 0.000 1.034 158 S CA 1.230 59.326 58.200 -0.173 0.000 0.963 158 S CB -0.752 62.336 63.200 -0.187 0.000 0.827 158 S HN 0.545 nan 8.310 nan 0.000 0.481 159 Y N 2.875 123.083 120.300 -0.153 0.000 2.184 159 Y HA 0.184 4.734 4.550 -0.000 0.000 0.290 159 Y C 2.561 178.362 175.900 -0.164 0.000 1.129 159 Y CA 1.096 59.089 58.100 -0.178 0.000 1.144 159 Y CB -1.028 37.376 38.460 -0.093 0.000 0.995 159 Y HN 0.308 nan 8.280 nan 0.000 0.513 160 G N -0.830 107.937 108.800 -0.054 0.000 2.433 160 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.216 160 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.216 160 G C 1.884 176.706 174.900 -0.129 0.000 1.186 160 G CA 1.426 46.469 45.100 -0.095 0.000 0.779 160 G HN 0.510 nan 8.290 nan 0.000 0.543 161 S N 1.227 116.904 115.700 -0.038 0.000 2.382 161 S HA -0.186 4.283 4.470 -0.001 0.000 0.228 161 S C 2.526 177.073 174.600 -0.089 0.000 1.027 161 S CA 2.042 60.272 58.200 0.050 0.000 0.991 161 S CB -0.716 62.649 63.200 0.276 0.000 0.823 161 S HN 0.650 nan 8.310 nan 0.000 0.469 162 S N 1.937 117.323 115.700 -0.523 0.000 2.402 162 S HA -0.010 4.460 4.470 -0.001 0.000 0.229 162 S C 1.834 176.100 174.600 -0.557 0.000 1.021 162 S CA 0.661 58.236 58.200 -1.040 0.000 0.974 162 S CB -0.408 61.773 63.200 -1.699 0.000 0.800 162 S HN 0.405 nan 8.310 nan 0.000 0.484 163 K N 1.552 121.662 120.400 -0.484 0.000 2.228 163 K HA 0.317 4.637 4.320 -0.001 0.000 0.202 163 K C 2.337 178.822 176.600 -0.192 0.000 1.051 163 K CA 1.014 57.081 56.287 -0.366 0.000 0.960 163 K CB -0.929 31.293 32.500 -0.463 0.000 0.743 163 K HN 0.520 nan 8.250 nan 0.000 0.458 164 A N 1.314 124.050 122.820 -0.140 0.000 1.968 164 A HA 0.020 4.340 4.320 -0.001 0.000 0.217 164 A C 2.344 179.932 177.584 0.007 0.000 1.169 164 A CA 1.623 53.630 52.037 -0.050 0.000 0.638 164 A CB -0.358 18.625 19.000 -0.028 0.000 0.812 164 A HN 0.246 nan 8.150 nan 0.000 0.446 165 A N -0.354 122.474 122.820 0.013 0.000 1.898 165 A HA 0.052 4.371 4.320 -0.001 0.000 0.216 165 A C 2.188 179.799 177.584 0.045 0.000 1.181 165 A CA 1.588 53.673 52.037 0.080 0.000 0.620 165 A CB -0.930 18.169 19.000 0.164 0.000 0.819 165 A HN 0.349 nan 8.150 nan 0.000 0.442 166 V N 1.216 121.110 119.914 -0.033 0.000 2.252 166 V HA -0.343 3.777 4.120 -0.001 0.000 0.249 166 V C 2.363 178.465 176.094 0.013 0.000 1.056 166 V CA 2.376 64.660 62.300 -0.026 0.000 1.022 166 V CB -1.175 30.596 31.823 -0.087 0.000 0.641 166 V HN 0.559 nan 8.190 nan 0.000 0.445 167 N N -0.379 118.327 118.700 0.011 0.000 2.061 167 N HA -0.212 4.527 4.740 -0.001 0.000 0.193 167 N C 1.897 177.473 175.510 0.109 0.000 1.030 167 N CA 2.029 55.106 53.050 0.045 0.000 0.856 167 N CB -0.577 37.931 38.487 0.034 0.000 1.023 167 N HN 0.651 nan 8.380 nan 0.000 0.424 168 H N -0.173 118.899 119.070 0.005 0.000 2.436 168 H HA 0.143 4.699 4.556 -0.001 0.000 0.294 168 H C 1.888 177.232 175.328 0.027 0.000 1.048 168 H CA 0.471 56.528 56.048 0.015 0.000 1.353 168 H CB -0.320 29.448 29.762 0.009 0.000 1.414 168 H HN 0.096 nan 8.280 nan 0.000 0.536 169 L N -0.094 121.155 121.223 0.043 0.000 2.042 169 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 169 L C 2.137 179.016 176.870 0.016 0.000 1.076 169 L CA 2.149 56.994 54.840 0.009 0.000 0.749 169 L CB -0.916 41.176 42.059 0.055 0.000 0.893 169 L HN 0.243 nan 8.230 nan 0.000 0.432 170 T N -0.318 114.254 114.554 0.030 0.000 2.665 170 T HA -0.248 4.102 4.350 -0.001 0.000 0.268 170 T C 1.962 176.673 174.700 0.018 0.000 1.035 170 T CA 1.995 64.112 62.100 0.029 0.000 1.151 170 T CB -0.287 68.598 68.868 0.027 0.000 0.862 170 T HN 0.396 nan 8.240 nan 0.000 0.438 171 R N 0.882 121.380 120.500 -0.003 0.000 2.075 171 R HA 0.019 4.358 4.340 -0.001 0.000 0.232 171 R C 2.523 178.857 176.300 0.057 0.000 1.126 171 R CA 1.237 57.345 56.100 0.012 0.000 0.963 171 R CB -0.239 30.054 30.300 -0.012 0.000 0.858 171 R HN 0.450 nan 8.270 nan 0.000 0.435 172 N N 1.180 119.834 118.700 -0.076 0.000 2.173 172 N HA -0.091 4.648 4.740 -0.001 0.000 0.184 172 N C 2.050 177.628 175.510 0.113 0.000 1.025 172 N CA 1.371 54.402 53.050 -0.032 0.000 0.852 172 N CB -0.031 38.339 38.487 -0.195 0.000 0.998 172 N HN 0.286 nan 8.380 nan 0.000 0.427 173 I N -0.693 119.926 120.570 0.082 0.000 2.756 173 I HA 0.009 4.178 4.170 -0.001 0.000 0.262 173 I C 2.203 178.374 176.117 0.090 0.000 1.225 173 I CA 0.648 62.015 61.300 0.111 0.000 1.472 173 I CB -0.261 37.825 38.000 0.143 0.000 1.094 173 I HN -0.139 nan 8.210 nan 0.000 0.454 174 A N 1.745 124.608 122.820 0.072 0.000 1.948 174 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 174 A C 1.943 179.487 177.584 -0.067 0.000 1.177 174 A CA 1.799 53.825 52.037 -0.017 0.000 0.636 174 A CB -1.183 17.777 19.000 -0.066 0.000 0.815 174 A HN 0.536 nan 8.150 nan 0.000 0.449 175 F N 0.321 120.248 119.950 -0.039 0.000 2.234 175 F HA -0.105 4.422 4.527 -0.001 0.000 0.299 175 F C 2.081 177.871 175.800 -0.016 0.000 1.087 175 F CA 1.515 59.497 58.000 -0.030 0.000 1.340 175 F CB -0.069 38.911 39.000 -0.034 0.000 1.031 175 F HN 0.231 nan 8.300 nan 0.000 0.500 176 D N -0.362 120.133 120.400 0.157 0.000 2.137 176 D HA -0.077 4.563 4.640 -0.001 0.000 0.202 176 D C 2.274 178.602 176.300 0.046 0.000 0.970 176 D CA 1.766 55.825 54.000 0.097 0.000 0.837 176 D CB -0.302 40.554 40.800 0.093 0.000 0.981 176 D HN 0.292 nan 8.370 nan 0.000 0.475 177 V N -1.952 117.976 119.914 0.025 0.000 3.621 177 V HA 0.383 4.502 4.120 -0.001 0.000 0.285 177 V C 1.964 178.043 176.094 -0.025 0.000 1.346 177 V CA 0.757 63.055 62.300 -0.003 0.000 1.104 177 V CB 0.017 31.836 31.823 -0.007 0.000 0.913 177 V HN 0.029 nan 8.190 nan 0.000 0.432 178 G N 1.756 110.528 108.800 -0.046 0.000 2.514 178 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.217 178 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.217 178 G C 0.003 174.877 174.900 -0.044 0.000 1.198 178 G CA 1.477 46.530 45.100 -0.078 0.000 0.780 178 G HN 0.612 nan 8.290 nan 0.000 0.565 179 P HA -0.033 nan 4.420 nan 0.000 0.221 179 P C 1.844 179.139 177.300 -0.010 0.000 1.145 179 P CA 0.992 64.086 63.100 -0.010 0.000 0.795 179 P CB -0.057 31.645 31.700 0.004 0.000 0.775 180 M N -2.768 116.824 119.600 -0.014 0.000 2.595 180 M HA 0.193 4.673 4.480 -0.001 0.000 0.248 180 M C 1.143 177.433 176.300 -0.016 0.000 1.119 180 M CA 0.990 56.281 55.300 -0.015 0.000 1.079 180 M CB -0.349 32.240 32.600 -0.019 0.000 1.472 180 M HN 0.039 nan 8.290 nan 0.000 0.501 181 G N 1.877 110.665 108.800 -0.019 0.000 2.131 181 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.223 181 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.223 181 G C -0.087 174.798 174.900 -0.025 0.000 0.990 181 G CA -0.407 44.682 45.100 -0.019 0.000 0.671 181 G HN 0.452 nan 8.290 nan 0.000 0.521 182 I N 0.267 120.819 120.570 -0.030 0.000 2.377 182 I HA 0.519 4.689 4.170 -0.001 0.000 0.293 182 I C 0.655 176.743 176.117 -0.049 0.000 0.987 182 I CA -0.944 60.337 61.300 -0.033 0.000 1.185 182 I CB 1.512 39.497 38.000 -0.025 0.000 1.341 182 I HN -0.024 nan 8.210 nan 0.000 0.455 183 R N 4.655 125.123 120.500 -0.054 0.000 2.312 183 R HA 0.649 4.988 4.340 -0.001 0.000 0.311 183 R C -1.218 175.049 176.300 -0.054 0.000 1.004 183 R CA -0.614 55.442 56.100 -0.072 0.000 0.902 183 R CB 1.787 32.035 30.300 -0.087 0.000 1.073 183 R HN 0.369 nan 8.270 nan 0.000 0.457 184 V N 3.714 123.595 119.914 -0.055 0.000 2.407 184 V HA 0.432 4.551 4.120 -0.001 0.000 0.291 184 V C -0.311 175.765 176.094 -0.029 0.000 1.018 184 V CA -0.946 61.338 62.300 -0.027 0.000 0.842 184 V CB 1.354 33.174 31.823 -0.006 0.000 0.996 184 V HN 0.778 nan 8.190 nan 0.000 0.426 185 N N 2.107 120.798 118.700 -0.016 0.000 2.629 185 N HA 0.900 5.639 4.740 -0.001 0.000 0.279 185 N C -0.753 174.764 175.510 0.012 0.000 1.344 185 N CA -0.466 52.580 53.050 -0.007 0.000 0.789 185 N CB 2.728 41.205 38.487 -0.017 0.000 1.508 185 N HN 0.799 nan 8.380 nan 0.000 0.516 186 A N 0.320 123.152 122.820 0.020 0.000 2.539 186 A HA 0.770 5.089 4.320 -0.001 0.000 0.296 186 A C -1.220 176.384 177.584 0.032 0.000 1.073 186 A CA -0.529 51.522 52.037 0.022 0.000 0.700 186 A CB 1.175 20.183 19.000 0.014 0.000 1.296 186 A HN 0.542 nan 8.150 nan 0.000 0.405 187 I N 1.037 121.625 120.570 0.030 0.000 2.465 187 I HA 0.566 4.736 4.170 -0.001 0.000 0.291 187 I C 0.317 176.446 176.117 0.020 0.000 1.014 187 I CA -0.617 60.705 61.300 0.036 0.000 1.093 187 I CB 2.166 40.195 38.000 0.049 0.000 1.267 187 I HN 0.737 nan 8.210 nan 0.000 0.431 188 A N 8.472 131.304 122.820 0.021 0.000 2.322 188 A HA 0.694 5.014 4.320 -0.001 0.000 0.327 188 A C -2.622 174.975 177.584 0.023 0.000 1.394 188 A CA -1.493 50.551 52.037 0.013 0.000 0.921 188 A CB -0.023 18.982 19.000 0.007 0.000 1.153 188 A HN 0.311 nan 8.150 nan 0.000 0.523 189 P HA 0.363 nan 4.420 nan 0.000 0.288 189 P C 0.644 177.962 177.300 0.030 0.000 1.267 189 P CA 0.096 63.213 63.100 0.028 0.000 0.815 189 P CB 1.501 33.217 31.700 0.027 0.000 0.989 190 G N 1.545 110.362 108.800 0.029 0.000 2.570 190 G HA2 0.394 4.354 3.960 -0.001 0.000 0.276 190 G HA3 0.394 4.354 3.960 -0.001 0.000 0.276 190 G C -0.366 174.550 174.900 0.027 0.000 1.346 190 G CA -0.420 44.697 45.100 0.029 0.000 1.034 190 G HN 0.632 nan 8.290 nan 0.000 0.512 191 A N -0.549 122.287 122.820 0.026 0.000 2.492 191 A HA 0.476 4.796 4.320 -0.001 0.000 0.254 191 A C 0.111 177.706 177.584 0.017 0.000 1.091 191 A CA -0.071 51.979 52.037 0.021 0.000 0.768 191 A CB -0.081 18.931 19.000 0.019 0.000 1.028 191 A HN 0.381 nan 8.150 nan 0.000 0.498 192 I N 1.901 122.480 120.570 0.014 0.000 2.437 192 I HA 0.258 4.427 4.170 -0.001 0.000 0.298 192 I C 0.609 176.732 176.117 0.009 0.000 0.984 192 I CA -0.559 60.748 61.300 0.012 0.000 1.214 192 I CB 1.663 39.670 38.000 0.012 0.000 1.365 192 I HN 0.700 nan 8.210 nan 0.000 0.469 193 K N 3.436 123.840 120.400 0.008 0.000 2.278 193 K HA 0.186 4.506 4.320 -0.001 0.000 0.289 193 K C 0.024 176.627 176.600 0.005 0.000 1.080 193 K CA 0.211 56.502 56.287 0.006 0.000 0.934 193 K CB 0.341 32.844 32.500 0.005 0.000 1.093 193 K HN 0.666 nan 8.250 nan 0.000 0.459 194 T N 2.463 117.019 114.554 0.004 0.000 2.844 194 T HA 0.320 4.670 4.350 -0.001 0.000 0.274 194 T C -0.856 173.846 174.700 0.003 0.000 0.991 194 T CA -0.705 61.397 62.100 0.003 0.000 0.983 194 T CB 0.883 69.752 68.868 0.003 0.000 1.310 194 T HN 0.514 nan 8.240 nan 0.000 0.596 203 P HA 0.066 nan 4.420 nan 0.000 0.221 203 P C 1.559 178.856 177.300 -0.005 0.000 1.145 203 P CA 1.775 64.873 63.100 -0.003 0.000 0.795 203 P CB 0.218 31.916 31.700 -0.004 0.000 0.775 204 E N 0.038 120.235 120.200 -0.004 0.000 2.028 204 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 204 E C 2.137 178.735 176.600 -0.004 0.000 0.988 204 E CA 1.874 58.271 56.400 -0.004 0.000 0.799 204 E CB -1.929 27.769 29.700 -0.003 0.000 0.755 204 E HN 0.256 nan 8.360 nan 0.000 0.447 205 I N 0.927 121.496 120.570 -0.002 0.000 2.830 205 I HA 0.113 4.283 4.170 -0.001 0.000 0.263 205 I C 2.329 178.445 176.117 -0.000 0.000 1.230 205 I CA 2.189 63.488 61.300 -0.001 0.000 1.480 205 I CB -0.896 37.104 38.000 0.000 0.000 1.095 205 I HN 0.564 nan 8.210 nan 0.000 0.455 206 E N 0.088 120.287 120.200 -0.002 0.000 2.107 206 E HA -0.229 4.120 4.350 -0.001 0.000 0.191 206 E C 2.416 179.013 176.600 -0.005 0.000 0.982 206 E CA 1.049 57.448 56.400 -0.002 0.000 0.809 206 E CB -0.154 29.544 29.700 -0.003 0.000 0.756 206 E HN 0.711 nan 8.360 nan 0.000 0.459 207 R N -0.196 120.298 120.500 -0.009 0.000 2.148 207 R HA -0.045 4.295 4.340 -0.001 0.000 0.227 207 R C 2.002 178.288 176.300 -0.022 0.000 1.103 207 R CA 1.031 57.121 56.100 -0.018 0.000 0.983 207 R CB -0.113 30.175 30.300 -0.018 0.000 0.874 207 R HN 0.193 nan 8.270 nan 0.000 0.451 208 A N 0.545 123.358 122.820 -0.011 0.000 1.968 208 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 208 A C 2.042 179.631 177.584 0.008 0.000 1.169 208 A CA 1.023 53.057 52.037 -0.005 0.000 0.638 208 A CB -0.214 18.789 19.000 0.005 0.000 0.812 208 A HN 0.305 nan 8.150 nan 0.000 0.446 209 M N -0.899 118.707 119.600 0.010 0.000 2.349 209 M HA 0.122 4.602 4.480 -0.001 0.000 0.266 209 M C 1.273 177.586 176.300 0.023 0.000 1.076 209 M CA 0.943 56.257 55.300 0.024 0.000 1.126 209 M CB -0.155 32.456 32.600 0.018 0.000 1.392 209 M HN 0.252 nan 8.290 nan 0.000 0.440 210 L N 0.129 121.350 121.223 -0.002 0.000 2.611 210 L HA 0.066 4.406 4.340 -0.001 0.000 0.229 210 L C 2.773 179.612 176.870 -0.053 0.000 1.137 210 L CA -0.171 54.662 54.840 -0.012 0.000 0.901 210 L CB -0.676 41.374 42.059 -0.014 0.000 1.098 210 L HN 0.243 nan 8.230 nan 0.000 0.456 211 K N -0.541 119.796 120.400 -0.105 0.000 2.103 211 K HA -0.160 4.160 4.320 -0.001 0.000 0.207 211 K C 1.415 177.740 176.600 -0.457 0.000 1.048 211 K CA 1.469 57.580 56.287 -0.292 0.000 0.930 211 K CB -0.679 31.595 32.500 -0.377 0.000 0.716 211 K HN 0.496 nan 8.250 nan 0.000 0.444 212 H N -0.510 118.563 119.070 0.004 0.000 2.475 212 H HA 0.184 4.739 4.556 -0.001 0.000 0.276 212 H C -0.573 174.758 175.328 0.005 0.000 1.126 212 H CA -0.159 55.892 56.048 0.005 0.000 1.023 212 H CB 0.311 30.076 29.762 0.005 0.000 1.669 212 H HN 0.236 nan 8.280 nan 0.000 0.573 213 T N 3.298 117.887 114.554 0.059 0.000 2.853 213 T HA 0.131 4.481 4.350 -0.001 0.000 0.317 213 T C -1.540 173.172 174.700 0.021 0.000 1.059 213 T CA -1.311 60.814 62.100 0.041 0.000 0.954 213 T CB 1.926 70.811 68.868 0.027 0.000 0.994 213 T HN 0.094 nan 8.240 nan 0.000 0.479 214 P HA -0.107 nan 4.420 nan 0.000 0.217 214 P C 1.289 178.593 177.300 0.006 0.000 1.158 214 P CA 1.132 64.241 63.100 0.015 0.000 0.887 214 P CB 0.121 31.831 31.700 0.018 0.000 0.792 215 L N -2.728 118.500 121.223 0.007 0.000 2.552 215 L HA 0.142 4.482 4.340 -0.001 0.000 0.227 215 L C 1.267 178.137 176.870 -0.000 0.000 1.146 215 L CA 0.618 55.460 54.840 0.003 0.000 0.858 215 L CB -1.228 40.833 42.059 0.003 0.000 0.969 215 L HN 0.141 nan 8.230 nan 0.000 0.451 216 G N 2.133 110.933 108.800 -0.001 0.000 2.295 216 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.287 216 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.287 216 G C 0.173 175.071 174.900 -0.004 0.000 1.055 216 G CA 0.717 45.813 45.100 -0.006 0.000 0.922 216 G HN 0.642 nan 8.290 nan 0.000 0.503 217 R N -2.087 118.413 120.500 -0.000 0.000 2.664 217 R HA 0.704 5.043 4.340 -0.001 0.000 0.266 217 R C -0.983 175.319 176.300 0.005 0.000 1.046 217 R CA -1.299 54.801 56.100 0.001 0.000 0.885 217 R CB 0.653 30.954 30.300 0.000 0.000 1.254 217 R HN 0.164 nan 8.270 nan 0.000 0.465 218 L N 1.337 122.563 121.223 0.005 0.000 2.466 218 L HA 0.507 4.847 4.340 -0.001 0.000 0.257 218 L C 0.853 177.728 176.870 0.009 0.000 1.189 218 L CA 0.796 55.641 54.840 0.008 0.000 0.813 218 L CB 1.154 43.218 42.059 0.007 0.000 1.118 218 L HN 0.900 nan 8.230 nan 0.000 0.471 219 G N 0.873 109.680 108.800 0.011 0.000 2.562 219 G HA2 0.445 4.405 3.960 -0.001 0.000 0.275 219 G HA3 0.445 4.405 3.960 -0.001 0.000 0.275 219 G C -0.619 174.288 174.900 0.011 0.000 1.196 219 G CA -0.411 44.697 45.100 0.012 0.000 0.908 219 G HN 0.517 nan 8.290 nan 0.000 0.524 220 E N -0.741 119.467 120.200 0.012 0.000 2.263 220 E HA 0.461 4.811 4.350 -0.001 0.000 0.264 220 E C 1.080 177.689 176.600 0.014 0.000 0.923 220 E CA -0.531 55.876 56.400 0.012 0.000 0.802 220 E CB 1.906 31.613 29.700 0.011 0.000 1.228 220 E HN 0.370 nan 8.360 nan 0.000 0.417 221 A N 1.359 124.187 122.820 0.012 0.000 1.933 221 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 221 A C 1.916 179.511 177.584 0.018 0.000 1.175 221 A CA 1.776 53.820 52.037 0.011 0.000 0.628 221 A CB -0.231 18.773 19.000 0.006 0.000 0.814 221 A HN 0.438 nan 8.150 nan 0.000 0.444 222 Q N 0.406 120.219 119.800 0.022 0.000 2.124 222 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 222 Q C 1.374 177.397 176.000 0.039 0.000 0.977 222 Q CA 1.924 57.746 55.803 0.032 0.000 0.850 222 Q CB -0.383 28.372 28.738 0.028 0.000 0.901 222 Q HN 0.651 nan 8.270 nan 0.000 0.429 223 D N -0.251 120.167 120.400 0.030 0.000 2.106 223 D HA -0.191 4.449 4.640 -0.001 0.000 0.191 223 D C 1.722 178.049 176.300 0.045 0.000 0.997 223 D CA 1.401 55.420 54.000 0.031 0.000 0.834 223 D CB -0.147 40.666 40.800 0.022 0.000 0.956 223 D HN 0.293 nan 8.370 nan 0.000 0.448 224 I N 1.164 121.759 120.570 0.041 0.000 2.252 224 I HA -0.163 4.007 4.170 -0.001 0.000 0.245 224 I C 2.553 178.712 176.117 0.071 0.000 1.102 224 I CA 0.656 61.985 61.300 0.049 0.000 1.385 224 I CB -1.534 36.484 38.000 0.029 0.000 1.064 224 I HN -0.120 nan 8.210 nan 0.000 0.414 225 A N 1.163 124.022 122.820 0.065 0.000 1.933 225 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 225 A C 2.110 179.806 177.584 0.186 0.000 1.175 225 A CA 1.606 53.702 52.037 0.099 0.000 0.628 225 A CB -0.673 18.367 19.000 0.067 0.000 0.814 225 A HN 0.394 nan 8.150 nan 0.000 0.444 226 N N 0.622 119.405 118.700 0.139 0.000 2.069 226 N HA -0.132 4.608 4.740 -0.001 0.000 0.191 226 N C 1.888 177.514 175.510 0.193 0.000 1.031 226 N CA 1.722 54.859 53.050 0.145 0.000 0.852 226 N CB -0.588 37.948 38.487 0.082 0.000 1.018 226 N HN 0.470 nan 8.380 nan 0.000 0.423 227 A N 0.848 123.771 122.820 0.172 0.000 1.873 227 A HA 0.076 4.396 4.320 -0.001 0.000 0.215 227 A C 2.367 180.113 177.584 0.270 0.000 1.186 227 A CA 1.894 54.059 52.037 0.212 0.000 0.616 227 A CB -0.974 18.113 19.000 0.144 0.000 0.823 227 A HN 0.305 nan 8.150 nan 0.000 0.442 228 A N -0.266 122.698 122.820 0.240 0.000 1.892 228 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 228 A C 2.157 179.994 177.584 0.422 0.000 1.188 228 A CA 1.950 54.170 52.037 0.305 0.000 0.631 228 A CB -0.748 18.397 19.000 0.241 0.000 0.822 228 A HN 0.774 nan 8.150 nan 0.000 0.447 229 L N -1.384 120.100 121.223 0.435 0.000 1.989 229 L HA -0.143 4.196 4.340 -0.001 0.000 0.211 229 L C 2.224 179.144 176.870 0.082 0.000 1.071 229 L CA 2.584 57.513 54.840 0.149 0.000 0.749 229 L CB -0.925 41.240 42.059 0.177 0.000 0.890 229 L HN 0.443 nan 8.230 nan 0.000 0.431 230 F N -0.125 119.878 119.950 0.088 0.000 2.065 230 F HA -0.254 4.273 4.527 -0.001 0.000 0.298 230 F C 2.100 177.896 175.800 -0.007 0.000 1.112 230 F CA 2.017 60.060 58.000 0.072 0.000 1.212 230 F CB -0.516 38.569 39.000 0.142 0.000 0.975 230 F HN 0.077 nan 8.300 nan 0.000 0.476 231 L N -0.877 120.257 121.223 -0.149 0.000 2.275 231 L HA -0.222 4.117 4.340 -0.001 0.000 0.215 231 L C 2.104 178.842 176.870 -0.222 0.000 1.119 231 L CA 0.865 55.546 54.840 -0.264 0.000 0.790 231 L CB -0.614 41.442 42.059 -0.004 0.000 0.919 231 L HN 0.306 nan 8.230 nan 0.000 0.443 232 C N -1.137 118.076 119.300 -0.145 0.000 2.799 232 C HA 0.101 4.561 4.460 -0.001 0.000 0.267 232 C C 1.734 176.578 174.990 -0.243 0.000 1.257 232 C CA -0.361 58.566 59.018 -0.152 0.000 1.702 232 C CB -0.751 26.940 27.740 -0.081 0.000 1.934 232 C HN 0.519 nan 8.230 nan 0.000 0.594 233 S N 1.359 116.880 115.700 -0.299 0.000 2.693 233 S HA 0.352 4.822 4.470 -0.001 0.000 0.276 233 S C -1.997 172.419 174.600 -0.307 0.000 1.192 233 S CA -0.729 57.297 58.200 -0.290 0.000 0.994 233 S CB 0.822 63.856 63.200 -0.277 0.000 1.012 233 S HN -0.010 nan 8.310 nan 0.000 0.550 234 P HA 0.065 nan 4.420 nan 0.000 0.225 234 P C 1.216 178.339 177.300 -0.296 0.000 1.148 234 P CA 1.232 64.199 63.100 -0.222 0.000 0.779 234 P CB -0.246 31.361 31.700 -0.156 0.000 0.780 235 A N -0.015 122.521 122.820 -0.474 0.000 2.125 235 A HA 0.033 4.353 4.320 -0.001 0.000 0.219 235 A C 1.884 179.207 177.584 -0.436 0.000 1.156 235 A CA 1.635 53.326 52.037 -0.576 0.000 0.671 235 A CB -1.035 17.219 19.000 -1.243 0.000 0.794 235 A HN 0.228 nan 8.150 nan 0.000 0.459 236 A N -1.197 121.276 122.820 -0.579 0.000 2.630 236 A HA 0.648 4.968 4.320 -0.001 0.000 0.290 236 A C 1.636 179.069 177.584 -0.250 0.000 1.267 236 A CA 0.746 52.443 52.037 -0.567 0.000 0.950 236 A CB -0.531 17.915 19.000 -0.924 0.000 1.144 236 A HN 0.803 nan 8.150 nan 0.000 0.527 237 A N -1.064 121.666 122.820 -0.151 0.000 2.024 237 A HA -0.156 4.164 4.320 -0.001 0.000 0.220 237 A C 1.379 179.012 177.584 0.082 0.000 1.164 237 A CA 1.364 53.370 52.037 -0.052 0.000 0.643 237 A CB -0.457 18.518 19.000 -0.042 0.000 0.806 237 A HN 0.796 nan 8.150 nan 0.000 0.451 238 W N -0.254 120.974 121.300 -0.120 0.000 2.966 238 W HA 0.485 5.145 4.660 -0.000 0.000 0.406 238 W C -0.586 175.885 176.519 -0.081 0.000 1.027 238 W CA -0.949 56.343 57.345 -0.088 0.000 1.930 238 W CB 0.145 29.569 29.460 -0.060 0.000 1.144 238 W HN 0.021 nan 8.180 nan 0.000 0.626 239 I N 1.979 122.474 120.570 -0.127 0.000 2.362 239 I HA 0.325 4.495 4.170 -0.001 0.000 0.289 239 I C 0.213 176.213 176.117 -0.195 0.000 0.994 239 I CA -0.518 60.672 61.300 -0.184 0.000 1.158 239 I CB 1.512 39.442 38.000 -0.117 0.000 1.315 239 I HN -0.322 nan 8.210 nan 0.000 0.451 240 S N 3.279 118.841 115.700 -0.230 0.000 2.537 240 S HA 0.672 5.142 4.470 -0.001 0.000 0.270 240 S C 0.266 174.771 174.600 -0.159 0.000 1.142 240 S CA 0.274 58.361 58.200 -0.187 0.000 0.870 240 S CB 1.764 64.831 63.200 -0.221 0.000 1.112 240 S HN 1.056 nan 8.310 nan 0.000 0.466 241 G N 2.377 111.121 108.800 -0.095 0.000 2.136 241 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.242 241 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.242 241 G C -0.299 174.591 174.900 -0.017 0.000 0.989 241 G CA 0.067 45.141 45.100 -0.044 0.000 0.682 241 G HN 0.588 nan 8.290 nan 0.000 0.522 242 Q N -0.583 119.203 119.800 -0.023 0.000 2.226 242 Q HA 0.694 5.034 4.340 -0.001 0.000 0.256 242 Q C -0.022 175.989 176.000 0.018 0.000 0.962 242 Q CA -0.708 55.095 55.803 -0.000 0.000 0.887 242 Q CB 2.328 31.066 28.738 -0.001 0.000 1.282 242 Q HN 0.347 nan 8.270 nan 0.000 0.449 243 V N 2.820 122.750 119.914 0.028 0.000 2.376 243 V HA 0.275 4.395 4.120 -0.001 0.000 0.287 243 V C -0.735 175.381 176.094 0.036 0.000 1.015 243 V CA -0.801 61.517 62.300 0.030 0.000 0.834 243 V CB 1.481 33.320 31.823 0.027 0.000 1.001 243 V HN 0.540 nan 8.190 nan 0.000 0.428 244 L N 5.363 126.614 121.223 0.046 0.000 2.265 244 L HA 0.607 4.946 4.340 -0.001 0.000 0.289 244 L C 0.395 177.293 176.870 0.046 0.000 1.033 244 L CA 0.619 55.493 54.840 0.057 0.000 0.814 244 L CB 1.487 43.600 42.059 0.089 0.000 1.203 244 L HN 0.659 nan 8.230 nan 0.000 0.423 245 T N 4.728 119.304 114.554 0.037 0.000 2.794 245 T HA 0.441 4.790 4.350 -0.001 0.000 0.296 245 T C -0.247 174.472 174.700 0.032 0.000 0.949 245 T CA -0.216 61.902 62.100 0.030 0.000 1.101 245 T CB 0.828 69.710 68.868 0.024 0.000 0.905 245 T HN 0.371 nan 8.240 nan 0.000 0.516 246 V N 4.099 124.032 119.914 0.032 0.000 2.327 246 V HA 0.431 4.551 4.120 -0.001 0.000 0.272 246 V C 0.470 176.580 176.094 0.026 0.000 1.019 246 V CA -0.585 61.733 62.300 0.030 0.000 0.814 246 V CB 0.796 32.642 31.823 0.038 0.000 1.040 246 V HN 1.070 nan 8.190 nan 0.000 0.440 247 S N 1.208 116.922 115.700 0.023 0.000 3.088 247 S HA 0.359 4.829 4.470 -0.001 0.000 0.249 247 S C 1.045 175.658 174.600 0.022 0.000 0.877 247 S CA 0.446 58.660 58.200 0.024 0.000 1.184 247 S CB 0.569 63.785 63.200 0.026 0.000 1.170 247 S HN 1.748 nan 8.310 nan 0.000 0.603 248 G N 0.731 109.542 108.800 0.018 0.000 2.179 248 G HA2 0.132 4.091 3.960 -0.001 0.000 0.257 248 G HA3 0.132 4.091 3.960 -0.001 0.000 0.257 248 G C 1.352 176.263 174.900 0.018 0.000 1.010 248 G CA 0.660 45.769 45.100 0.015 0.000 0.736 248 G HN 2.091 nan 8.290 nan 0.000 0.513 249 G N -2.687 106.124 108.800 0.019 0.000 2.175 249 G HA2 0.285 4.244 3.960 -0.001 0.000 0.244 249 G HA3 0.285 4.244 3.960 -0.001 0.000 0.244 249 G C 1.411 176.327 174.900 0.027 0.000 0.982 249 G CA 0.934 46.046 45.100 0.020 0.000 0.641 249 G HN 2.357 nan 8.290 nan 0.000 0.527 250 G N -1.691 107.128 108.800 0.033 0.000 2.896 250 G HA2 0.826 4.785 3.960 -0.001 0.000 0.247 250 G HA3 0.826 4.785 3.960 -0.001 0.000 0.247 250 G C -0.671 174.254 174.900 0.042 0.000 1.187 250 G CA 0.690 45.816 45.100 0.043 0.000 0.837 250 G HN 1.645 nan 8.290 nan 0.000 0.559 251 V N -2.187 117.760 119.914 0.055 0.000 2.735 251 V HA 0.809 4.928 4.120 -0.001 0.000 0.310 251 V C -1.353 174.781 176.094 0.068 0.000 1.061 251 V CA -1.016 61.312 62.300 0.047 0.000 0.913 251 V CB 1.492 33.329 31.823 0.023 0.000 1.005 251 V HN 0.561 nan 8.190 nan 0.000 0.428 252 Q N 2.079 121.911 119.800 0.053 0.000 2.333 252 Q HA 0.793 5.133 4.340 -0.001 0.000 0.265 252 Q C 0.099 176.127 176.000 0.048 0.000 0.989 252 Q CA 0.408 56.243 55.803 0.054 0.000 0.842 252 Q CB 1.681 30.442 28.738 0.038 0.000 1.262 252 Q HN 1.184 nan 8.270 nan 0.000 0.451 253 E N 0.000 120.234 120.200 0.057 0.000 2.725 253 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 253 E CA 0.000 56.427 56.400 0.046 0.000 0.976 253 E CB 0.000 29.727 29.700 0.045 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440