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 2o50_1_A DATA FIRST_RESID 4 DATA SEQUENCE PIDLRGQTAF VAGVADSHGY GWAIAKHLAS AGARVALGTW PPVLGLFQKS DATA SEQUENCE LQSGRLDEDR KLPDGSLIEF AGVYPLDAAF DKPEDVPQDI KDNKRYAGVD DATA SEQUENCE GYTIKEVAVK VKQDLGNIDI LVHSLANGPE VTKPLLETSR KGYLAASSNS DATA SEQUENCE AYSFVSLLQH FGPIXNEGGS AVTLSYLAAE RVVPGYGGGX SSAKAALESD DATA SEQUENCE TRTLAWEAGQ KYGVRVNAIS AGPLXXXXXX XXXXXXXKSF IDYAIDYSYN DATA SEQUENCE NAPLRRDLHS DDVGGAALFL LSPLARAVSG VTLYVDNGLH AXGQAVDSRS DATA SEQUENCE XPP 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.321 177.300 0.034 0.000 1.155 4 P CA 0.000 63.114 63.100 0.024 0.000 0.800 4 P CB 0.000 31.712 31.700 0.020 0.000 0.726 5 I N -1.325 119.267 120.570 0.037 0.000 2.569 5 I HA 0.709 5.037 4.170 0.264 0.000 0.290 5 I C -1.605 174.529 176.117 0.030 0.000 1.088 5 I CA -0.435 60.889 61.300 0.040 0.000 1.047 5 I CB 2.943 40.979 38.000 0.061 0.000 1.237 5 I HN -0.059 nan 8.210 nan 0.000 0.421 6 D N 6.562 126.975 120.400 0.022 0.000 2.438 6 D HA 0.379 5.177 4.640 0.264 0.000 0.257 6 D C 0.473 176.780 176.300 0.012 0.000 1.148 6 D CA -0.280 53.729 54.000 0.015 0.000 0.902 6 D CB 1.772 42.579 40.800 0.013 0.000 1.062 6 D HN 0.688 nan 8.370 nan 0.000 0.518 7 L N 2.027 123.257 121.223 0.011 0.000 2.627 7 L HA 0.185 4.683 4.340 0.264 0.000 0.233 7 L C 1.360 178.235 176.870 0.009 0.000 1.144 7 L CA 0.088 54.933 54.840 0.009 0.000 0.892 7 L CB -0.109 41.956 42.059 0.010 0.000 1.039 7 L HN -0.007 nan 8.230 nan 0.000 0.442 8 R N 0.213 120.717 120.500 0.007 0.000 2.756 8 R HA 0.163 4.661 4.340 0.264 0.000 0.264 8 R C 1.382 177.688 176.300 0.010 0.000 1.026 8 R CA 0.845 56.949 56.100 0.006 0.000 1.121 8 R CB 0.137 30.439 30.300 0.004 0.000 0.999 8 R HN 0.278 nan 8.270 nan 0.000 0.449 9 G N 0.678 109.485 108.800 0.012 0.000 2.220 9 G HA2 -0.321 3.797 3.960 0.264 0.000 0.269 9 G HA3 -0.321 3.797 3.960 0.264 0.000 0.269 9 G C 0.010 174.922 174.900 0.020 0.000 0.977 9 G CA 0.257 45.366 45.100 0.015 0.000 0.634 9 G HN 0.557 nan 8.290 nan 0.000 0.539 10 Q N 0.176 119.988 119.800 0.021 0.000 2.266 10 Q HA 0.618 5.116 4.340 0.264 0.000 0.261 10 Q C -0.765 175.257 176.000 0.037 0.000 0.985 10 Q CA -0.235 55.584 55.803 0.025 0.000 0.873 10 Q CB 1.815 30.564 28.738 0.018 0.000 1.306 10 Q HN 0.197 nan 8.270 nan 0.000 0.447 11 T N 0.938 115.521 114.554 0.049 0.000 2.824 11 T HA 0.630 5.138 4.350 0.264 0.000 0.282 11 T C -1.105 173.644 174.700 0.081 0.000 0.993 11 T CA -0.602 61.542 62.100 0.074 0.000 0.967 11 T CB 1.422 70.345 68.868 0.093 0.000 0.960 11 T HN 0.625 nan 8.240 nan 0.000 0.441 12 A N 2.782 125.656 122.820 0.090 0.000 2.331 12 A HA 0.790 5.268 4.320 0.264 0.000 0.320 12 A C -1.210 176.446 177.584 0.121 0.000 1.138 12 A CA -0.654 51.430 52.037 0.079 0.000 0.790 12 A CB 0.652 19.678 19.000 0.043 0.000 1.206 12 A HN 0.810 nan 8.150 nan 0.000 0.470 13 F N 3.470 123.382 119.950 -0.063 0.000 2.388 13 F HA 0.554 5.239 4.527 0.264 0.000 0.358 13 F C -0.580 175.152 175.800 -0.114 0.000 1.122 13 F CA -0.465 57.474 58.000 -0.102 0.000 1.056 13 F CB 1.555 40.395 39.000 -0.268 0.000 1.155 13 F HN 0.286 nan 8.300 nan 0.000 0.461 14 V N 6.659 126.185 119.914 -0.648 0.000 2.311 14 V HA 0.563 4.841 4.120 0.264 0.000 0.275 14 V C 0.144 175.889 176.094 -0.582 0.000 1.022 14 V CA -0.778 61.268 62.300 -0.424 0.000 0.830 14 V CB 0.753 32.431 31.823 -0.242 0.000 1.012 14 V HN 0.915 nan 8.190 nan 0.000 0.452 15 A N 3.752 126.416 122.820 -0.260 0.000 2.309 15 A HA 0.707 5.185 4.320 0.264 0.000 0.290 15 A C 0.950 178.480 177.584 -0.090 0.000 1.206 15 A CA 0.318 52.317 52.037 -0.064 0.000 0.850 15 A CB 0.180 19.322 19.000 0.236 0.000 1.118 15 A HN 2.039 nan 8.150 nan 0.000 0.523 16 G N 1.153 109.897 108.800 -0.094 0.000 2.871 16 G HA2 0.133 4.251 3.960 0.264 0.000 0.262 16 G HA3 0.133 4.251 3.960 0.264 0.000 0.262 16 G C -0.607 174.216 174.900 -0.128 0.000 1.126 16 G CA -0.176 44.863 45.100 -0.101 0.000 1.130 16 G HN 1.574 nan 8.290 nan 0.000 0.549 17 V N 0.137 119.933 119.914 -0.196 0.000 2.445 17 V HA 0.751 5.029 4.120 0.264 0.000 0.283 17 V C 0.718 176.487 176.094 -0.542 0.000 1.014 17 V CA 0.285 62.444 62.300 -0.234 0.000 0.852 17 V CB 0.689 32.416 31.823 -0.161 0.000 1.021 17 V HN 1.282 nan 8.190 nan 0.000 0.435 18 A N 3.566 126.139 122.820 -0.412 0.000 1.995 18 A HA 0.315 4.794 4.320 0.264 0.000 0.200 18 A C 0.905 178.292 177.584 -0.330 0.000 1.566 18 A CA 0.831 52.559 52.037 -0.515 0.000 0.895 18 A CB -0.028 18.872 19.000 -0.167 0.000 1.046 18 A HN 0.782 nan 8.150 nan 0.000 0.523 19 D N -0.073 120.258 120.400 -0.116 0.000 2.348 19 D HA 0.345 5.143 4.640 0.264 0.000 0.272 19 D C 0.700 176.957 176.300 -0.071 0.000 1.237 19 D CA 0.627 54.609 54.000 -0.030 0.000 1.042 19 D CB 0.209 41.035 40.800 0.043 0.000 1.117 19 D HN 0.296 nan 8.370 nan 0.000 0.548 20 S N -3.134 112.428 115.700 -0.230 0.000 3.082 20 S HA 0.113 4.742 4.470 0.264 0.000 0.253 20 S C 0.179 174.500 174.600 -0.464 0.000 0.961 20 S CA -0.009 57.721 58.200 -0.783 0.000 1.129 20 S CB -1.109 61.256 63.200 -1.393 0.000 1.083 20 S HN 0.782 nan 8.310 nan 0.000 0.605 21 H N -0.588 118.339 119.070 -0.239 0.000 3.170 21 H HA 0.575 5.289 4.556 0.263 0.000 0.264 21 H C 0.889 176.151 175.328 -0.109 0.000 1.113 21 H CA 0.140 56.102 56.048 -0.143 0.000 1.194 21 H CB 0.046 29.715 29.762 -0.155 0.000 1.553 21 H HN 0.373 nan 8.280 nan 0.000 0.538 22 G N -0.298 108.324 108.800 -0.297 0.000 2.588 22 G HA2 0.026 4.144 3.960 0.264 0.000 0.278 22 G HA3 0.026 4.144 3.960 0.264 0.000 0.278 22 G C -0.186 174.622 174.900 -0.153 0.000 1.307 22 G CA -0.424 44.436 45.100 -0.401 0.000 1.016 22 G HN 0.259 nan 8.290 nan 0.000 0.503 23 Y N 0.607 120.879 120.300 -0.046 0.000 2.200 23 Y HA -0.023 4.684 4.550 0.261 0.000 0.290 23 Y C 2.983 178.909 175.900 0.044 0.000 1.137 23 Y CA 1.043 59.144 58.100 0.003 0.000 1.163 23 Y CB -1.031 37.407 38.460 -0.036 0.000 0.988 23 Y HN 0.504 nan 8.280 nan 0.000 0.518 24 G N 0.023 108.928 108.800 0.174 0.000 2.513 24 G HA2 -0.313 3.805 3.960 0.264 0.000 0.219 24 G HA3 -0.313 3.805 3.960 0.264 0.000 0.219 24 G C 1.705 176.702 174.900 0.162 0.000 1.160 24 G CA 0.933 46.094 45.100 0.102 0.000 0.767 24 G HN 0.563 nan 8.290 nan 0.000 0.571 25 W N 1.652 122.977 121.300 0.042 0.000 2.332 25 W HA -0.130 4.687 4.660 0.262 0.000 0.321 25 W C 2.759 179.374 176.519 0.160 0.000 1.219 25 W CA 2.232 59.640 57.345 0.106 0.000 1.277 25 W CB -0.551 28.975 29.460 0.111 0.000 1.161 25 W HN 0.351 nan 8.180 nan 0.000 0.476 26 A N 0.865 123.908 122.820 0.372 0.000 1.903 26 A HA -0.263 4.215 4.320 0.264 0.000 0.219 26 A C 2.045 179.792 177.584 0.272 0.000 1.191 26 A CA 2.471 54.711 52.037 0.338 0.000 0.638 26 A CB -1.195 18.031 19.000 0.377 0.000 0.823 26 A HN 0.406 nan 8.150 nan 0.000 0.451 27 I N -0.564 120.106 120.570 0.167 0.000 2.163 27 I HA -0.260 4.068 4.170 0.264 0.000 0.240 27 I C 3.024 179.185 176.117 0.073 0.000 1.081 27 I CA 1.052 62.410 61.300 0.097 0.000 1.353 27 I CB -0.439 37.587 38.000 0.044 0.000 1.054 27 I HN 0.364 nan 8.210 nan 0.000 0.407 28 A N 1.023 123.851 122.820 0.012 0.000 1.892 28 A HA -0.328 4.150 4.320 0.264 0.000 0.218 28 A C 2.330 179.876 177.584 -0.063 0.000 1.188 28 A CA 2.429 54.456 52.037 -0.018 0.000 0.631 28 A CB -0.736 18.253 19.000 -0.018 0.000 0.822 28 A HN 0.409 nan 8.150 nan 0.000 0.447 29 K N -1.107 119.189 120.400 -0.175 0.000 2.034 29 K HA -0.305 4.173 4.320 0.264 0.000 0.214 29 K C 1.869 178.391 176.600 -0.129 0.000 1.051 29 K CA 2.354 58.502 56.287 -0.230 0.000 0.931 29 K CB -0.433 31.913 32.500 -0.257 0.000 0.715 29 K HN 0.638 nan 8.250 nan 0.000 0.446 30 H N -0.021 119.015 119.070 -0.057 0.000 2.357 30 H HA -0.018 4.697 4.556 0.264 0.000 0.301 30 H C 1.898 177.211 175.328 -0.026 0.000 1.082 30 H CA 1.902 57.935 56.048 -0.025 0.000 1.342 30 H CB -0.055 29.709 29.762 0.004 0.000 1.389 30 H HN 0.120 nan 8.280 nan 0.000 0.511 31 L N -0.350 120.927 121.223 0.090 0.000 2.083 31 L HA -0.182 4.316 4.340 0.264 0.000 0.209 31 L C 2.700 179.571 176.870 0.003 0.000 1.083 31 L CA 0.985 55.849 54.840 0.041 0.000 0.752 31 L CB -0.523 41.553 42.059 0.028 0.000 0.899 31 L HN 0.336 nan 8.230 nan 0.000 0.433 32 A N 0.230 123.029 122.820 -0.034 0.000 1.873 32 A HA -0.218 4.261 4.320 0.264 0.000 0.215 32 A C 2.553 180.095 177.584 -0.071 0.000 1.186 32 A CA 1.838 53.831 52.037 -0.074 0.000 0.616 32 A CB -0.819 18.093 19.000 -0.146 0.000 0.823 32 A HN 0.494 nan 8.150 nan 0.000 0.442 33 S N 0.153 115.805 115.700 -0.080 0.000 2.420 33 S HA 0.005 4.633 4.470 0.264 0.000 0.237 33 S C 1.649 176.230 174.600 -0.032 0.000 1.023 33 S CA 1.424 59.581 58.200 -0.072 0.000 0.991 33 S CB -0.486 62.650 63.200 -0.108 0.000 0.792 33 S HN 1.031 nan 8.310 nan 0.000 0.488 34 A N 0.085 122.900 122.820 -0.008 0.000 2.307 34 A HA 0.614 5.093 4.320 0.264 0.000 0.218 34 A C 1.480 179.064 177.584 -0.000 0.000 1.228 34 A CA 0.333 52.375 52.037 0.008 0.000 0.857 34 A CB -0.919 18.099 19.000 0.030 0.000 0.897 34 A HN 1.620 nan 8.150 nan 0.000 0.495 35 G N -1.713 107.079 108.800 -0.014 0.000 2.130 35 G HA2 0.152 4.270 3.960 0.264 0.000 0.216 35 G HA3 0.152 4.270 3.960 0.264 0.000 0.216 35 G C 0.293 175.189 174.900 -0.008 0.000 0.999 35 G CA 0.177 45.268 45.100 -0.014 0.000 0.686 35 G HN 1.513 nan 8.290 nan 0.000 0.515 36 A N -0.015 122.801 122.820 -0.006 0.000 2.316 36 A HA 0.781 5.259 4.320 0.264 0.000 0.284 36 A C 0.787 178.375 177.584 0.006 0.000 1.115 36 A CA -0.422 51.619 52.037 0.007 0.000 0.812 36 A CB 0.520 19.529 19.000 0.016 0.000 1.064 36 A HN 0.422 nan 8.150 nan 0.000 0.489 37 R N 0.879 121.396 120.500 0.028 0.000 2.370 37 R HA 0.348 4.846 4.340 0.264 0.000 0.309 37 R C -1.166 175.182 176.300 0.079 0.000 1.059 37 R CA 0.086 56.216 56.100 0.049 0.000 0.981 37 R CB 0.486 30.828 30.300 0.069 0.000 0.972 37 R HN 0.464 nan 8.270 nan 0.000 0.437 38 V N 3.202 123.177 119.914 0.102 0.000 2.409 38 V HA 0.485 4.763 4.120 0.264 0.000 0.291 38 V C -0.044 176.210 176.094 0.267 0.000 1.020 38 V CA -0.774 61.625 62.300 0.165 0.000 0.848 38 V CB 1.587 33.514 31.823 0.175 0.000 0.990 38 V HN 0.870 nan 8.190 nan 0.000 0.430 39 A N 5.263 128.199 122.820 0.193 0.000 2.340 39 A HA 0.951 5.430 4.320 0.264 0.000 0.331 39 A C -1.266 176.242 177.584 -0.128 0.000 1.140 39 A CA -0.565 51.597 52.037 0.209 0.000 0.801 39 A CB 1.264 20.538 19.000 0.457 0.000 1.234 39 A HN 0.631 nan 8.150 nan 0.000 0.469 40 L N 1.267 122.418 121.223 -0.119 0.000 2.341 40 L HA 0.659 5.157 4.340 0.264 0.000 0.278 40 L C 0.615 177.391 176.870 -0.156 0.000 1.005 40 L CA -0.040 54.603 54.840 -0.329 0.000 0.818 40 L CB 1.786 43.646 42.059 -0.332 0.000 1.259 40 L HN 0.831 nan 8.230 nan 0.000 0.418 41 G N 1.383 109.982 108.800 -0.335 0.000 2.368 41 G HA2 0.624 4.742 3.960 0.264 0.000 0.320 41 G HA3 0.624 4.742 3.960 0.264 0.000 0.320 41 G C -0.824 174.093 174.900 0.027 0.000 1.158 41 G CA -0.196 44.981 45.100 0.128 0.000 0.912 41 G HN 0.456 nan 8.290 nan 0.000 0.456 42 T N 1.906 116.505 114.554 0.077 0.000 2.861 42 T HA 0.235 4.743 4.350 0.264 0.000 0.287 42 T C -0.908 173.846 174.700 0.089 0.000 1.003 42 T CA -0.440 61.648 62.100 -0.020 0.000 0.977 42 T CB 1.479 70.255 68.868 -0.154 0.000 0.996 42 T HN 0.550 nan 8.240 nan 0.000 0.448 43 W N 6.614 127.848 121.300 -0.110 0.000 2.607 43 W HA 0.216 5.035 4.660 0.265 0.000 0.336 43 W C -2.208 174.185 176.519 -0.210 0.000 1.439 43 W CA -1.982 55.292 57.345 -0.118 0.000 1.346 43 W CB 0.024 29.418 29.460 -0.110 0.000 1.425 43 W HN 0.555 nan 8.180 nan 0.000 0.565 44 P HA -0.262 nan 4.420 nan 0.000 0.218 44 P C -1.032 175.764 177.300 -0.840 0.000 1.152 44 P CA 2.609 65.316 63.100 -0.655 0.000 0.857 44 P CB -0.845 30.296 31.700 -0.931 0.000 0.787 45 P HA -0.119 nan 4.420 nan 0.000 0.220 45 P C 1.230 178.146 177.300 -0.639 0.000 1.144 45 P CA 1.549 64.043 63.100 -1.010 0.000 0.800 45 P CB -0.498 30.342 31.700 -1.433 0.000 0.772 46 V N -5.211 114.373 119.914 -0.550 0.000 3.528 46 V HA 0.165 4.443 4.120 0.264 0.000 0.294 46 V C 2.040 178.067 176.094 -0.112 0.000 1.404 46 V CA -0.090 62.052 62.300 -0.263 0.000 1.065 46 V CB -0.907 30.810 31.823 -0.176 0.000 0.904 46 V HN -0.109 nan 8.190 nan 0.000 0.435 47 L N 2.735 123.869 121.223 -0.148 0.000 1.948 47 L HA 0.229 4.728 4.340 0.264 0.000 0.212 47 L C 2.587 179.474 176.870 0.028 0.000 1.074 47 L CA 2.762 57.592 54.840 -0.018 0.000 0.753 47 L CB -1.169 40.852 42.059 -0.062 0.000 0.888 47 L HN 0.307 nan 8.230 nan 0.000 0.432 48 G N -0.113 108.661 108.800 -0.043 0.000 2.574 48 G HA2 -0.387 3.732 3.960 0.264 0.000 0.220 48 G HA3 -0.387 3.732 3.960 0.264 0.000 0.220 48 G C 1.672 176.562 174.900 -0.016 0.000 1.173 48 G CA 1.492 46.572 45.100 -0.034 0.000 0.772 48 G HN 0.502 nan 8.290 nan 0.000 0.585 49 L N -0.847 120.364 121.223 -0.019 0.000 1.955 49 L HA -0.057 4.442 4.340 0.264 0.000 0.213 49 L C 2.604 179.497 176.870 0.038 0.000 1.072 49 L CA 2.366 57.204 54.840 -0.004 0.000 0.755 49 L CB -0.406 41.643 42.059 -0.016 0.000 0.888 49 L HN 0.286 nan 8.230 nan 0.000 0.432 50 F N 0.362 120.270 119.950 -0.071 0.000 2.043 50 F HA -0.354 4.332 4.527 0.264 0.000 0.297 50 F C 2.676 178.459 175.800 -0.028 0.000 1.121 50 F CA 2.276 60.245 58.000 -0.052 0.000 1.199 50 F CB -0.366 38.602 39.000 -0.053 0.000 0.968 50 F HN 0.221 nan 8.300 nan 0.000 0.478 51 Q N 0.387 120.176 119.800 -0.019 0.000 2.077 51 Q HA -0.314 4.184 4.340 0.264 0.000 0.206 51 Q C 2.486 178.397 176.000 -0.147 0.000 0.989 51 Q CA 3.001 58.733 55.803 -0.120 0.000 0.853 51 Q CB -0.368 28.366 28.738 -0.007 0.000 0.907 51 Q HN 0.521 nan 8.270 nan 0.000 0.418 52 K N 0.263 120.612 120.400 -0.086 0.000 2.015 52 K HA -0.249 4.229 4.320 0.264 0.000 0.216 52 K C 1.953 178.494 176.600 -0.099 0.000 1.052 52 K CA 2.269 58.511 56.287 -0.074 0.000 0.937 52 K CB -1.734 nan 32.500 nan 0.000 0.719 52 K HN 0.596 nan 8.250 nan 0.000 0.446 53 S N 0.803 116.430 115.700 -0.123 0.000 2.399 53 S HA -0.073 4.555 4.470 0.264 0.000 0.231 53 S C 2.184 176.694 174.600 -0.150 0.000 1.022 53 S CA 1.261 59.388 58.200 -0.122 0.000 0.983 53 S CB -0.431 62.703 63.200 -0.109 0.000 0.803 53 S HN 0.451 nan 8.310 nan 0.000 0.480 54 L N 1.233 122.309 121.223 -0.245 0.000 1.944 54 L HA -0.230 4.268 4.340 0.264 0.000 0.218 54 L C 3.102 179.924 176.870 -0.081 0.000 1.075 54 L CA 2.253 56.986 54.840 -0.180 0.000 0.767 54 L CB -0.842 41.063 42.059 -0.257 0.000 0.890 54 L HN 0.416 nan 8.230 nan 0.000 0.434 55 Q N -0.424 119.329 119.800 -0.079 0.000 2.248 55 Q HA -0.201 4.297 4.340 0.264 0.000 0.208 55 Q C 2.201 178.181 176.000 -0.034 0.000 0.984 55 Q CA 1.895 57.672 55.803 -0.043 0.000 0.875 55 Q CB -0.275 28.439 28.738 -0.041 0.000 0.910 55 Q HN 0.630 nan 8.270 nan 0.000 0.433 56 S N -1.203 114.472 115.700 -0.042 0.000 2.387 56 S HA 0.055 4.684 4.470 0.264 0.000 0.226 56 S C 1.631 176.216 174.600 -0.025 0.000 1.026 56 S CA 0.775 58.955 58.200 -0.033 0.000 0.972 56 S CB 0.116 63.294 63.200 -0.037 0.000 0.814 56 S HN 0.548 nan 8.310 nan 0.000 0.477 57 G N 0.866 109.651 108.800 -0.025 0.000 2.227 57 G HA2 -0.170 3.949 3.960 0.264 0.000 0.168 57 G HA3 -0.170 3.949 3.960 0.264 0.000 0.168 57 G C 0.883 175.774 174.900 -0.016 0.000 1.006 57 G CA 0.119 45.211 45.100 -0.015 0.000 0.684 57 G HN 0.388 nan 8.290 nan 0.000 0.489 58 R N -0.085 120.397 120.500 -0.031 0.000 2.115 58 R HA -0.018 4.481 4.340 0.264 0.000 0.239 58 R C 2.141 178.424 176.300 -0.029 0.000 1.133 58 R CA 1.821 57.898 56.100 -0.038 0.000 0.935 58 R CB -0.411 29.853 30.300 -0.060 0.000 0.853 58 R HN 0.456 nan 8.270 nan 0.000 0.433 59 L N 0.848 122.057 121.223 -0.023 0.000 2.591 59 L HA -0.009 4.490 4.340 0.264 0.000 0.228 59 L C 1.034 177.959 176.870 0.092 0.000 1.133 59 L CA 0.009 54.851 54.840 0.004 0.000 0.880 59 L CB -0.127 41.921 42.059 -0.018 0.000 1.033 59 L HN 0.044 nan 8.230 nan 0.000 0.450 60 D N 0.608 121.045 120.400 0.062 0.000 2.254 60 D HA -0.221 4.577 4.640 0.264 0.000 0.201 60 D C 2.018 178.361 176.300 0.072 0.000 0.998 60 D CA 1.147 55.185 54.000 0.062 0.000 0.885 60 D CB 0.156 40.972 40.800 0.028 0.000 0.915 60 D HN 0.292 nan 8.370 nan 0.000 0.460 61 E N 0.084 120.323 120.200 0.065 0.000 2.170 61 E HA -0.059 4.449 4.350 0.264 0.000 0.191 61 E C 1.022 177.692 176.600 0.116 0.000 0.981 61 E CA 0.497 56.937 56.400 0.067 0.000 0.830 61 E CB 0.096 29.818 29.700 0.037 0.000 0.775 61 E HN 0.262 nan 8.360 nan 0.000 0.470 62 D N -0.125 120.369 120.400 0.156 0.000 2.349 62 D HA 0.034 4.832 4.640 0.264 0.000 0.215 62 D C 1.055 177.710 176.300 0.592 0.000 1.016 62 D CA 0.239 54.405 54.000 0.277 0.000 0.870 62 D CB 0.125 40.942 40.800 0.029 0.000 0.917 62 D HN 0.027 nan 8.370 nan 0.000 0.524 63 R N 0.079 120.831 120.500 0.420 0.000 2.359 63 R HA 0.168 4.666 4.340 0.264 0.000 0.231 63 R C 0.959 177.317 176.300 0.096 0.000 0.913 63 R CA 0.077 56.345 56.100 0.280 0.000 1.075 63 R CB 0.177 30.601 30.300 0.206 0.000 1.087 63 R HN -0.082 nan 8.270 nan 0.000 0.515 64 K N 1.767 122.232 120.400 0.107 0.000 2.111 64 K HA 0.453 4.931 4.320 0.264 0.000 0.249 64 K C 0.514 177.122 176.600 0.012 0.000 1.157 64 K CA 0.522 56.835 56.287 0.043 0.000 1.048 64 K CB -1.587 30.943 32.500 0.049 0.000 1.498 64 K HN 0.384 nan 8.250 nan 0.000 0.344 65 L N 0.475 121.676 121.223 -0.036 0.000 4.150 65 L HA -0.118 4.381 4.340 0.264 0.000 0.543 65 L C -1.141 175.704 176.870 -0.042 0.000 1.001 65 L CA 1.001 55.807 54.840 -0.056 0.000 0.703 65 L CB -0.973 nan 42.059 nan 0.000 0.263 65 L HN 0.655 nan 8.230 nan 0.000 1.038 66 P HA 0.136 nan 4.420 nan 0.000 0.295 66 P C 0.853 178.133 177.300 -0.033 0.000 1.199 66 P CA 0.668 63.740 63.100 -0.046 0.000 0.951 66 P CB 0.371 32.029 31.700 -0.070 0.000 1.399 67 D N 1.627 122.006 120.400 -0.034 0.000 2.106 67 D HA -0.123 4.675 4.640 0.264 0.000 0.191 67 D C 1.694 177.981 176.300 -0.021 0.000 0.997 67 D CA 2.608 56.593 54.000 -0.026 0.000 0.834 67 D CB -1.175 39.608 40.800 -0.028 0.000 0.956 67 D HN 0.326 nan 8.370 nan 0.000 0.448 68 G N -0.957 107.828 108.800 -0.024 0.000 2.485 68 G HA2 -0.136 3.982 3.960 0.264 0.000 0.181 68 G HA3 -0.136 3.982 3.960 0.264 0.000 0.181 68 G C 0.371 175.259 174.900 -0.020 0.000 0.999 68 G CA 0.384 45.474 45.100 -0.016 0.000 0.721 68 G HN 0.804 nan 8.290 nan 0.000 0.486 69 S N 0.153 115.835 115.700 -0.031 0.000 2.634 69 S HA 0.778 5.406 4.470 0.264 0.000 0.261 69 S C 0.216 174.788 174.600 -0.047 0.000 1.271 69 S CA -0.364 57.813 58.200 -0.039 0.000 0.985 69 S CB 1.296 64.468 63.200 -0.047 0.000 0.968 69 S HN 0.672 nan 8.310 nan 0.000 0.568 70 L N 0.718 121.905 121.223 -0.060 0.000 2.334 70 L HA 0.557 5.055 4.340 0.264 0.000 0.276 70 L C 0.087 176.869 176.870 -0.146 0.000 1.014 70 L CA -0.943 53.853 54.840 -0.073 0.000 0.815 70 L CB 1.369 43.401 42.059 -0.045 0.000 1.268 70 L HN 0.686 nan 8.230 nan 0.000 0.428 71 I N 1.978 122.420 120.570 -0.213 0.000 2.648 71 I HA 0.077 4.405 4.170 0.264 0.000 0.284 71 I C -0.117 175.643 176.117 -0.594 0.000 1.153 71 I CA 0.387 61.449 61.300 -0.396 0.000 1.426 71 I CB 0.473 38.177 38.000 -0.495 0.000 1.381 71 I HN 0.693 nan 8.210 nan 0.000 0.571 72 E N 6.549 126.380 120.200 -0.616 0.000 2.299 72 E HA 0.440 4.948 4.350 0.264 0.000 0.265 72 E C -1.618 174.551 176.600 -0.719 0.000 0.911 72 E CA -0.694 55.356 56.400 -0.584 0.000 0.789 72 E CB 2.158 31.710 29.700 -0.246 0.000 1.246 72 E HN 0.397 nan 8.360 nan 0.000 0.427 73 F N 0.146 120.090 119.950 -0.010 0.000 2.493 73 F HA 0.356 5.041 4.527 0.263 0.000 0.329 73 F C 0.882 176.699 175.800 0.028 0.000 1.126 73 F CA -0.815 57.191 58.000 0.009 0.000 0.937 73 F CB 1.678 40.693 39.000 0.026 0.000 1.146 73 F HN 0.625 nan 8.300 nan 0.000 0.442 74 A N 2.650 125.610 122.820 0.233 0.000 2.216 74 A HA 0.465 4.943 4.320 0.264 0.000 0.214 74 A C 0.960 178.663 177.584 0.198 0.000 1.160 74 A CA 1.068 53.213 52.037 0.180 0.000 0.725 74 A CB -0.695 18.412 19.000 0.178 0.000 0.784 74 A HN 0.999 nan 8.150 nan 0.000 0.472 75 G N -2.633 106.299 108.800 0.220 0.000 2.411 75 G HA2 0.458 4.577 3.960 0.264 0.000 0.295 75 G HA3 0.458 4.577 3.960 0.264 0.000 0.295 75 G C -1.670 173.252 174.900 0.036 0.000 1.542 75 G CA -0.232 44.903 45.100 0.058 0.000 0.814 75 G HN 0.448 nan 8.290 nan 0.000 0.557 76 V N 0.890 120.726 119.914 -0.130 0.000 2.487 76 V HA 0.638 4.916 4.120 0.264 0.000 0.298 76 V C -1.219 174.783 176.094 -0.153 0.000 1.028 76 V CA -0.745 61.533 62.300 -0.037 0.000 0.860 76 V CB 1.305 33.164 31.823 0.059 0.000 0.991 76 V HN 0.667 nan 8.190 nan 0.000 0.427 77 Y N 5.367 125.762 120.300 0.158 0.000 2.409 77 Y HA 0.521 5.229 4.550 0.263 0.000 0.343 77 Y C -2.192 173.816 175.900 0.180 0.000 0.973 77 Y CA -2.713 55.511 58.100 0.207 0.000 1.064 77 Y CB 2.544 41.206 38.460 0.337 0.000 1.207 77 Y HN 0.423 nan 8.280 nan 0.000 0.452 78 P HA 0.103 nan 4.420 nan 0.000 0.267 78 P C -0.898 176.623 177.300 0.368 0.000 1.205 78 P CA 0.266 63.514 63.100 0.248 0.000 0.765 78 P CB 1.243 33.071 31.700 0.213 0.000 0.828 79 L N 3.227 124.646 121.223 0.327 0.000 2.541 79 L HA 0.369 4.867 4.340 0.264 0.000 0.266 79 L C -1.048 176.047 176.870 0.374 0.000 0.966 79 L CA -0.534 54.533 54.840 0.379 0.000 0.871 79 L CB 1.943 44.225 42.059 0.372 0.000 1.232 79 L HN 0.221 nan 8.230 nan 0.000 0.408 80 D N 3.665 124.361 120.400 0.495 0.000 2.392 80 D HA 0.372 5.170 4.640 0.264 0.000 0.228 80 D C 0.524 176.965 176.300 0.236 0.000 1.074 80 D CA -0.141 54.123 54.000 0.440 0.000 0.838 80 D CB 2.321 43.564 40.800 0.738 0.000 1.067 80 D HN 0.618 nan 8.370 nan 0.000 0.511 81 A N 3.120 125.996 122.820 0.093 0.000 2.252 81 A HA 0.265 4.743 4.320 0.264 0.000 0.207 81 A C 1.587 179.153 177.584 -0.030 0.000 1.194 81 A CA 0.732 52.815 52.037 0.077 0.000 0.809 81 A CB -0.059 19.005 19.000 0.107 0.000 0.814 81 A HN 0.539 nan 8.150 nan 0.000 0.482 82 A N -0.854 121.798 122.820 -0.280 0.000 2.178 82 A HA 0.484 4.962 4.320 0.264 0.000 0.211 82 A C 0.298 177.640 177.584 -0.404 0.000 1.157 82 A CA 0.172 51.931 52.037 -0.464 0.000 0.780 82 A CB -0.153 18.365 19.000 -0.804 0.000 0.828 82 A HN 0.415 nan 8.150 nan 0.000 0.476 83 F N -0.760 119.288 119.950 0.164 0.000 2.520 83 F HA 0.394 5.080 4.527 0.265 0.000 0.322 83 F C 0.339 176.182 175.800 0.073 0.000 1.103 83 F CA -1.171 56.896 58.000 0.112 0.000 0.926 83 F CB 1.810 40.873 39.000 0.105 0.000 1.154 83 F HN 0.002 nan 8.300 nan 0.000 0.453 84 D N 1.200 121.740 120.400 0.234 0.000 2.652 84 D HA 0.086 4.884 4.640 0.264 0.000 0.261 84 D C 0.161 176.456 176.300 -0.008 0.000 1.024 84 D CA 0.717 54.773 54.000 0.094 0.000 0.958 84 D CB 0.294 41.216 40.800 0.202 0.000 1.113 84 D HN 0.424 nan 8.370 nan 0.000 0.471 85 K N 0.881 121.310 120.400 0.047 0.000 2.211 85 K HA 0.272 4.750 4.320 0.264 0.000 0.237 85 K C -1.914 174.659 176.600 -0.044 0.000 1.002 85 K CA -1.674 54.611 56.287 -0.004 0.000 0.885 85 K CB 1.820 34.333 32.500 0.023 0.000 1.136 85 K HN -0.186 nan 8.250 nan 0.000 0.448 86 P HA -0.094 nan 4.420 nan 0.000 0.226 86 P C 0.108 177.335 177.300 -0.121 0.000 1.153 86 P CA 1.205 64.219 63.100 -0.144 0.000 0.777 86 P CB 0.359 31.984 31.700 -0.125 0.000 0.794 87 E N 0.537 120.693 120.200 -0.074 0.000 2.106 87 E HA -0.139 4.370 4.350 0.264 0.000 0.192 87 E C 1.483 178.049 176.600 -0.058 0.000 0.984 87 E CA 1.157 57.525 56.400 -0.054 0.000 0.806 87 E CB -0.839 28.848 29.700 -0.022 0.000 0.750 87 E HN 0.288 nan 8.360 nan 0.000 0.458 88 D N 0.097 120.475 120.400 -0.038 0.000 2.371 88 D HA -0.039 4.759 4.640 0.264 0.000 0.221 88 D C -0.080 176.165 176.300 -0.092 0.000 0.986 88 D CA 0.291 54.295 54.000 0.007 0.000 0.899 88 D CB 0.032 40.909 40.800 0.128 0.000 0.902 88 D HN 0.011 nan 8.370 nan 0.000 0.530 89 V N 3.550 123.287 119.914 -0.296 0.000 2.488 89 V HA 0.157 4.435 4.120 0.264 0.000 0.277 89 V C -1.803 174.124 176.094 -0.279 0.000 1.046 89 V CA -1.322 60.637 62.300 -0.568 0.000 0.986 89 V CB 0.895 32.320 31.823 -0.664 0.000 0.989 89 V HN -0.000 nan 8.190 nan 0.000 0.475 90 P HA 0.207 nan 4.420 nan 0.000 0.276 90 P C 0.226 177.458 177.300 -0.113 0.000 1.244 90 P CA -0.403 62.637 63.100 -0.100 0.000 0.801 90 P CB 1.209 32.895 31.700 -0.023 0.000 1.006 91 Q N 1.955 121.712 119.800 -0.072 0.000 2.020 91 Q HA -0.212 4.286 4.340 0.264 0.000 0.202 91 Q C 1.341 177.302 176.000 -0.065 0.000 0.982 91 Q CA 2.537 58.301 55.803 -0.064 0.000 0.838 91 Q CB -1.096 27.618 28.738 -0.040 0.000 0.899 91 Q HN 0.599 nan 8.270 nan 0.000 0.423 92 D N -0.679 119.691 120.400 -0.050 0.000 2.315 92 D HA -0.186 4.612 4.640 0.264 0.000 0.211 92 D C 1.332 177.581 176.300 -0.084 0.000 0.977 92 D CA 1.031 55.004 54.000 -0.045 0.000 0.894 92 D CB -0.126 40.663 40.800 -0.019 0.000 0.910 92 D HN 0.354 nan 8.370 nan 0.000 0.490 93 I N -0.002 120.487 120.570 -0.136 0.000 2.385 93 I HA -0.047 4.282 4.170 0.264 0.000 0.244 93 I C 2.345 178.287 176.117 -0.292 0.000 1.089 93 I CA 0.444 61.568 61.300 -0.293 0.000 1.410 93 I CB -0.760 37.064 38.000 -0.294 0.000 1.117 93 I HN 0.039 nan 8.210 nan 0.000 0.429 94 K N 0.844 121.145 120.400 -0.166 0.000 2.113 94 K HA -0.237 4.241 4.320 0.264 0.000 0.208 94 K C 1.517 178.098 176.600 -0.033 0.000 1.047 94 K CA 1.884 58.131 56.287 -0.066 0.000 0.928 94 K CB 0.115 32.579 32.500 -0.060 0.000 0.716 94 K HN 0.237 nan 8.250 nan 0.000 0.446 95 D N 0.114 120.483 120.400 -0.051 0.000 2.201 95 D HA -0.106 4.692 4.640 0.264 0.000 0.209 95 D C 0.314 176.602 176.300 -0.019 0.000 0.961 95 D CA 0.290 54.276 54.000 -0.023 0.000 0.861 95 D CB -0.569 40.218 40.800 -0.021 0.000 0.997 95 D HN 0.138 nan 8.370 nan 0.000 0.486 96 N N 1.456 120.123 118.700 -0.053 0.000 2.034 96 N HA -0.199 4.699 4.740 0.264 0.000 0.293 96 N C 1.070 176.603 175.510 0.038 0.000 1.336 96 N CA 0.854 53.887 53.050 -0.028 0.000 0.819 96 N CB 0.636 39.065 38.487 -0.097 0.000 1.071 96 N HN 0.131 nan 8.380 nan 0.000 0.495 97 K N 5.292 125.718 120.400 0.042 0.000 2.074 97 K HA -0.177 4.301 4.320 0.264 0.000 0.209 97 K C 2.001 178.641 176.600 0.068 0.000 1.048 97 K CA 1.931 58.245 56.287 0.045 0.000 0.926 97 K CB -0.665 31.851 32.500 0.026 0.000 0.713 97 K HN 0.798 nan 8.250 nan 0.000 0.444 98 R N -1.426 119.131 120.500 0.095 0.000 2.261 98 R HA -0.109 4.389 4.340 0.264 0.000 0.236 98 R C 1.070 177.397 176.300 0.044 0.000 1.141 98 R CA 1.413 57.550 56.100 0.062 0.000 1.001 98 R CB -0.257 30.081 30.300 0.064 0.000 0.866 98 R HN 0.655 nan 8.270 nan 0.000 0.468 99 Y N -0.339 119.895 120.300 -0.109 0.000 2.524 99 Y HA 0.310 5.018 4.550 0.263 0.000 0.266 99 Y C 0.752 176.604 175.900 -0.080 0.000 1.180 99 Y CA -0.929 57.089 58.100 -0.137 0.000 1.244 99 Y CB 0.090 38.484 38.460 -0.111 0.000 1.125 99 Y HN -0.052 nan 8.280 nan 0.000 0.524 100 A N -0.054 122.806 122.820 0.066 0.000 2.511 100 A HA 0.445 4.923 4.320 0.264 0.000 0.242 100 A C 1.583 179.179 177.584 0.021 0.000 1.069 100 A CA 1.080 53.144 52.037 0.045 0.000 0.763 100 A CB -0.550 18.465 19.000 0.026 0.000 1.001 100 A HN 0.815 nan 8.150 nan 0.000 0.498 101 G N 0.807 109.630 108.800 0.039 0.000 3.079 101 G HA2 -0.167 3.951 3.960 0.264 0.000 0.214 101 G HA3 -0.167 3.951 3.960 0.264 0.000 0.214 101 G C 0.761 175.694 174.900 0.055 0.000 1.335 101 G CA 0.470 45.590 45.100 0.033 0.000 0.822 101 G HN 2.339 nan 8.290 nan 0.000 0.545 102 V N -0.103 119.840 119.914 0.047 0.000 2.901 102 V HA 0.566 4.844 4.120 0.264 0.000 0.307 102 V C -0.306 175.921 176.094 0.222 0.000 1.084 102 V CA 0.333 62.688 62.300 0.091 0.000 1.184 102 V CB 1.386 33.200 31.823 -0.014 0.000 0.941 102 V HN 0.495 nan 8.190 nan 0.000 0.493 103 D N 2.527 123.090 120.400 0.271 0.000 2.859 103 D HA 0.562 5.360 4.640 0.264 0.000 0.223 103 D C 0.298 176.749 176.300 0.252 0.000 1.218 103 D CA 0.502 54.672 54.000 0.284 0.000 0.850 103 D CB 1.665 42.552 40.800 0.144 0.000 1.656 103 D HN 1.471 nan 8.370 nan 0.000 0.484 104 G N 2.044 110.900 108.800 0.094 0.000 2.452 104 G HA2 -0.260 3.858 3.960 0.264 0.000 0.275 104 G HA3 -0.260 3.858 3.960 0.264 0.000 0.275 104 G C -0.006 174.959 174.900 0.108 0.000 1.131 104 G CA 0.372 45.474 45.100 0.004 0.000 1.031 104 G HN 0.493 nan 8.290 nan 0.000 0.511 105 Y N -0.997 119.397 120.300 0.157 0.000 2.660 105 Y HA 0.528 5.236 4.550 0.263 0.000 0.254 105 Y C 1.169 177.209 175.900 0.233 0.000 1.176 105 Y CA -0.488 57.736 58.100 0.208 0.000 1.195 105 Y CB -0.704 37.905 38.460 0.249 0.000 1.190 105 Y HN 0.479 nan 8.280 nan 0.000 0.535 106 T N -1.676 112.861 114.554 -0.029 0.000 2.817 106 T HA 0.307 4.815 4.350 0.264 0.000 0.293 106 T C 1.233 175.916 174.700 -0.027 0.000 0.964 106 T CA -0.482 61.641 62.100 0.038 0.000 1.085 106 T CB 1.125 69.953 68.868 -0.066 0.000 0.921 106 T HN 0.364 nan 8.240 nan 0.000 0.502 107 I N 1.794 122.353 120.570 -0.019 0.000 2.181 107 I HA -0.367 3.961 4.170 0.264 0.000 0.240 107 I C 2.779 178.677 176.117 -0.365 0.000 1.006 107 I CA 2.245 63.463 61.300 -0.137 0.000 1.284 107 I CB -0.422 37.496 38.000 -0.137 0.000 0.990 107 I HN 0.801 nan 8.210 nan 0.000 0.408 108 K N 0.684 120.726 120.400 -0.598 0.000 2.074 108 K HA -0.255 4.223 4.320 0.264 0.000 0.209 108 K C 1.974 178.421 176.600 -0.255 0.000 1.048 108 K CA 2.010 58.017 56.287 -0.467 0.000 0.926 108 K CB -0.088 32.252 32.500 -0.267 0.000 0.713 108 K HN 0.437 nan 8.250 nan 0.000 0.444 109 E N -0.050 120.036 120.200 -0.189 0.000 2.072 109 E HA -0.153 4.355 4.350 0.264 0.000 0.191 109 E C 2.049 178.561 176.600 -0.146 0.000 0.985 109 E CA 1.352 57.675 56.400 -0.128 0.000 0.801 109 E CB -0.002 29.647 29.700 -0.085 0.000 0.750 109 E HN 0.115 nan 8.360 nan 0.000 0.452 110 V N 1.850 121.672 119.914 -0.153 0.000 2.287 110 V HA -0.325 3.953 4.120 0.264 0.000 0.248 110 V C 2.427 178.245 176.094 -0.460 0.000 1.053 110 V CA 1.967 64.136 62.300 -0.218 0.000 1.027 110 V CB -0.913 30.853 31.823 -0.094 0.000 0.646 110 V HN 0.311 nan 8.190 nan 0.000 0.447 111 A N -0.015 122.441 122.820 -0.607 0.000 1.851 111 A HA -0.196 4.283 4.320 0.264 0.000 0.216 111 A C 2.417 179.704 177.584 -0.495 0.000 1.195 111 A CA 2.359 53.868 52.037 -0.880 0.000 0.622 111 A CB -0.928 17.534 19.000 -0.897 0.000 0.831 111 A HN 0.322 nan 8.150 nan 0.000 0.444 112 V N 0.474 120.201 119.914 -0.312 0.000 2.250 112 V HA -0.372 3.907 4.120 0.264 0.000 0.250 112 V C 2.511 178.520 176.094 -0.141 0.000 1.060 112 V CA 2.608 64.797 62.300 -0.184 0.000 1.030 112 V CB -0.851 30.902 31.823 -0.117 0.000 0.643 112 V HN 0.582 nan 8.190 nan 0.000 0.445 113 K N -0.504 119.816 120.400 -0.134 0.000 2.032 113 K HA -0.153 4.325 4.320 0.264 0.000 0.209 113 K C 2.113 178.664 176.600 -0.081 0.000 1.048 113 K CA 1.531 57.792 56.287 -0.042 0.000 0.927 113 K CB -0.549 31.988 32.500 0.061 0.000 0.712 113 K HN 0.335 nan 8.250 nan 0.000 0.441 114 V N 1.927 121.667 119.914 -0.290 0.000 2.295 114 V HA -0.273 4.005 4.120 0.264 0.000 0.246 114 V C 2.388 178.441 176.094 -0.069 0.000 1.049 114 V CA 1.874 64.047 62.300 -0.211 0.000 1.024 114 V CB -0.369 31.279 31.823 -0.292 0.000 0.648 114 V HN 0.278 nan 8.190 nan 0.000 0.447 115 K N 0.508 120.829 120.400 -0.132 0.000 2.044 115 K HA -0.238 4.241 4.320 0.264 0.000 0.210 115 K C 2.197 178.781 176.600 -0.027 0.000 1.049 115 K CA 2.638 58.876 56.287 -0.082 0.000 0.927 115 K CB -0.797 31.630 32.500 -0.123 0.000 0.713 115 K HN 0.526 nan 8.250 nan 0.000 0.443 116 Q N 0.993 120.782 119.800 -0.019 0.000 1.965 116 Q HA -0.133 4.365 4.340 0.264 0.000 0.200 116 Q C 2.058 178.087 176.000 0.049 0.000 0.981 116 Q CA 2.098 57.910 55.803 0.015 0.000 0.834 116 Q CB -1.298 27.452 28.738 0.019 0.000 0.900 116 Q HN 0.573 nan 8.270 nan 0.000 0.426 117 D N -0.198 120.256 120.400 0.089 0.000 2.221 117 D HA -0.055 4.743 4.640 0.264 0.000 0.204 117 D C 1.616 177.987 176.300 0.119 0.000 0.982 117 D CA 1.474 55.552 54.000 0.131 0.000 0.857 117 D CB 0.240 41.181 40.800 0.237 0.000 0.934 117 D HN 0.564 nan 8.370 nan 0.000 0.475 118 L N -2.462 118.824 121.223 0.106 0.000 2.860 118 L HA 0.331 4.829 4.340 0.264 0.000 0.251 118 L C 1.261 178.173 176.870 0.069 0.000 1.041 118 L CA 0.253 55.156 54.840 0.105 0.000 0.985 118 L CB 0.358 42.507 42.059 0.151 0.000 1.656 118 L HN 0.117 nan 8.230 nan 0.000 0.526 119 G N 1.027 109.855 108.800 0.048 0.000 2.587 119 G HA2 -0.232 3.886 3.960 0.264 0.000 0.212 119 G HA3 -0.232 3.886 3.960 0.264 0.000 0.212 119 G C -0.682 174.236 174.900 0.031 0.000 1.327 119 G CA -0.554 44.562 45.100 0.027 0.000 0.898 119 G HN 0.181 nan 8.290 nan 0.000 0.551 120 N N 0.371 119.083 118.700 0.021 0.000 2.407 120 N HA 0.423 5.322 4.740 0.264 0.000 0.250 120 N C 0.783 176.320 175.510 0.046 0.000 1.236 120 N CA 0.897 53.960 53.050 0.022 0.000 0.879 120 N CB 0.228 38.720 38.487 0.010 0.000 1.088 120 N HN 0.890 nan 8.380 nan 0.000 0.450 121 I N -2.020 118.585 120.570 0.059 0.000 2.982 121 I HA 0.552 4.880 4.170 0.264 0.000 0.312 121 I C -0.071 176.070 176.117 0.040 0.000 1.041 121 I CA -0.580 60.764 61.300 0.072 0.000 1.053 121 I CB 1.910 39.980 38.000 0.117 0.000 1.248 121 I HN 0.261 nan 8.210 nan 0.000 0.471 122 D N 1.876 122.296 120.400 0.033 0.000 2.415 122 D HA 0.345 5.143 4.640 0.264 0.000 0.269 122 D C 0.185 176.487 176.300 0.003 0.000 1.099 122 D CA 0.661 54.669 54.000 0.014 0.000 0.865 122 D CB 1.549 42.357 40.800 0.013 0.000 1.359 122 D HN 0.376 nan 8.370 nan 0.000 0.506 123 I N 1.711 122.288 120.570 0.011 0.000 2.436 123 I HA 0.340 4.669 4.170 0.264 0.000 0.289 123 I C -1.260 174.856 176.117 -0.002 0.000 1.010 123 I CA -0.931 60.370 61.300 0.002 0.000 1.098 123 I CB 2.778 40.783 38.000 0.008 0.000 1.266 123 I HN -0.200 nan 8.210 nan 0.000 0.434 124 L N 7.899 129.113 121.223 -0.016 0.000 2.406 124 L HA 0.629 5.127 4.340 0.264 0.000 0.272 124 L C -1.248 175.648 176.870 0.044 0.000 0.980 124 L CA -0.361 54.459 54.840 -0.034 0.000 0.831 124 L CB 1.809 43.785 42.059 -0.138 0.000 1.253 124 L HN 0.303 nan 8.230 nan 0.000 0.406 125 V N 4.328 124.273 119.914 0.053 0.000 2.513 125 V HA 0.404 4.682 4.120 0.264 0.000 0.299 125 V C -0.513 175.671 176.094 0.149 0.000 1.035 125 V CA -0.551 61.794 62.300 0.075 0.000 0.889 125 V CB 1.521 33.345 31.823 0.002 0.000 0.988 125 V HN 0.777 nan 8.190 nan 0.000 0.440 126 H N 3.341 122.443 119.070 0.053 0.000 2.736 126 H HA 0.347 5.061 4.556 0.263 0.000 0.271 126 H C -0.628 174.676 175.328 -0.041 0.000 1.184 126 H CA -0.119 55.958 56.048 0.048 0.000 1.378 126 H CB 1.320 31.141 29.762 0.098 0.000 1.428 126 H HN 0.598 nan 8.280 nan 0.000 0.500 127 S N 6.843 122.401 115.700 -0.236 0.000 2.790 127 S HA 0.398 5.026 4.470 0.264 0.000 0.202 127 S C -0.795 173.629 174.600 -0.293 0.000 1.383 127 S CA -0.588 57.490 58.200 -0.203 0.000 1.026 127 S CB -0.770 62.390 63.200 -0.068 0.000 1.253 127 S HN 0.601 nan 8.310 nan 0.000 0.489 128 L N 2.898 123.829 121.223 -0.487 0.000 2.516 128 L HA 0.790 5.288 4.340 0.264 0.000 0.267 128 L C -0.725 176.002 176.870 -0.238 0.000 0.957 128 L CA -0.482 54.128 54.840 -0.383 0.000 0.860 128 L CB 1.984 43.781 42.059 -0.438 0.000 1.265 128 L HN 0.486 nan 8.230 nan 0.000 0.403 129 A N 3.333 126.065 122.820 -0.148 0.000 2.480 129 A HA 0.682 5.160 4.320 0.264 0.000 0.289 129 A C -1.558 175.953 177.584 -0.122 0.000 1.044 129 A CA -0.543 51.442 52.037 -0.087 0.000 0.761 129 A CB 1.566 20.550 19.000 -0.028 0.000 1.289 129 A HN 0.662 nan 8.150 nan 0.000 0.401 130 N N 1.659 120.279 118.700 -0.133 0.000 2.503 130 N HA 0.547 5.446 4.740 0.264 0.000 0.287 130 N C -0.885 174.532 175.510 -0.155 0.000 1.096 130 N CA 0.054 53.003 53.050 -0.170 0.000 0.936 130 N CB 2.129 40.470 38.487 -0.243 0.000 1.570 130 N HN 1.047 nan 8.380 nan 0.000 0.504 131 G N 3.308 112.014 108.800 -0.157 0.000 2.845 131 G HA2 0.340 4.458 3.960 0.264 0.000 0.282 131 G HA3 0.340 4.458 3.960 0.264 0.000 0.282 131 G C -1.856 172.967 174.900 -0.129 0.000 1.546 131 G CA -0.939 44.072 45.100 -0.149 0.000 1.089 131 G HN 0.404 nan 8.290 nan 0.000 0.558 132 P HA -0.044 nan 4.420 nan 0.000 0.228 132 P C 0.565 177.826 177.300 -0.065 0.000 1.151 132 P CA 0.983 64.039 63.100 -0.073 0.000 0.770 132 P CB 0.680 32.350 31.700 -0.050 0.000 0.786 133 E N -1.001 119.155 120.200 -0.074 0.000 2.603 133 E HA 0.064 4.572 4.350 0.264 0.000 0.211 133 E C 1.468 178.008 176.600 -0.100 0.000 0.995 133 E CA -0.226 56.135 56.400 -0.065 0.000 0.990 133 E CB 0.218 29.898 29.700 -0.033 0.000 1.036 133 E HN -0.095 nan 8.360 nan 0.000 0.475 134 V N 1.992 121.819 119.914 -0.145 0.000 2.439 134 V HA -0.300 3.978 4.120 0.264 0.000 0.253 134 V C 2.469 178.433 176.094 -0.217 0.000 1.074 134 V CA 2.798 64.967 62.300 -0.220 0.000 1.076 134 V CB -0.433 31.226 31.823 -0.275 0.000 0.664 134 V HN 0.522 nan 8.190 nan 0.000 0.461 135 T N -2.490 111.966 114.554 -0.162 0.000 3.043 135 T HA -0.004 4.504 4.350 0.264 0.000 0.263 135 T C 0.955 175.583 174.700 -0.121 0.000 1.094 135 T CA 0.527 62.531 62.100 -0.160 0.000 1.127 135 T CB -0.302 68.501 68.868 -0.109 0.000 0.905 135 T HN 0.374 nan 8.240 nan 0.000 0.490 136 K N 3.344 123.690 120.400 -0.090 0.000 2.339 136 K HA 0.384 4.862 4.320 0.264 0.000 0.286 136 K C -2.515 174.053 176.600 -0.053 0.000 1.050 136 K CA -1.840 54.412 56.287 -0.058 0.000 0.956 136 K CB 0.564 33.042 32.500 -0.036 0.000 0.990 136 K HN 0.464 nan 8.250 nan 0.000 0.475 137 P HA -0.052 nan 4.420 nan 0.000 0.269 137 P C 0.769 178.072 177.300 0.005 0.000 1.211 137 P CA -0.312 62.778 63.100 -0.016 0.000 0.781 137 P CB 0.474 32.170 31.700 -0.007 0.000 0.877 138 L N 1.907 123.145 121.223 0.025 0.000 2.265 138 L HA -0.080 4.418 4.340 0.264 0.000 0.215 138 L C 1.930 178.822 176.870 0.036 0.000 1.117 138 L CA 1.557 56.428 54.840 0.051 0.000 0.782 138 L CB -0.951 41.153 42.059 0.076 0.000 0.914 138 L HN 0.322 nan 8.230 nan 0.000 0.441 139 L N -0.924 120.311 121.223 0.020 0.000 2.627 139 L HA 0.029 4.527 4.340 0.264 0.000 0.233 139 L C 0.965 177.837 176.870 0.003 0.000 1.144 139 L CA 0.356 55.201 54.840 0.009 0.000 0.892 139 L CB -0.176 41.887 42.059 0.007 0.000 1.039 139 L HN 0.371 nan 8.230 nan 0.000 0.442 140 E N -1.943 118.260 120.200 0.006 0.000 2.743 140 E HA 0.122 4.630 4.350 0.264 0.000 0.222 140 E C -0.062 176.542 176.600 0.005 0.000 0.959 140 E CA -0.099 56.302 56.400 0.001 0.000 1.198 140 E CB 0.863 30.561 29.700 -0.003 0.000 1.100 140 E HN 0.119 nan 8.360 nan 0.000 0.518 141 T N 1.927 116.493 114.554 0.019 0.000 2.897 141 T HA 0.233 4.741 4.350 0.264 0.000 0.294 141 T C 0.408 175.129 174.700 0.034 0.000 1.004 141 T CA -0.350 61.773 62.100 0.038 0.000 1.106 141 T CB 1.335 70.257 68.868 0.090 0.000 0.949 141 T HN 0.110 nan 8.240 nan 0.000 0.520 142 S N 2.541 118.263 115.700 0.037 0.000 2.693 142 S HA 0.375 5.004 4.470 0.264 0.000 0.276 142 S C 1.325 175.948 174.600 0.039 0.000 1.192 142 S CA -0.990 57.224 58.200 0.022 0.000 0.994 142 S CB 1.249 64.460 63.200 0.019 0.000 1.012 142 S HN 0.741 nan 8.310 nan 0.000 0.550 143 R N 0.786 121.287 120.500 0.002 0.000 2.083 143 R HA -0.125 4.373 4.340 0.264 0.000 0.237 143 R C 2.660 179.003 176.300 0.071 0.000 1.137 143 R CA 2.096 58.200 56.100 0.007 0.000 0.951 143 R CB -1.156 29.131 30.300 -0.022 0.000 0.851 143 R HN 0.838 nan 8.270 nan 0.000 0.434 144 K N -0.148 120.281 120.400 0.047 0.000 2.032 144 K HA -0.095 4.383 4.320 0.264 0.000 0.209 144 K C 2.143 178.777 176.600 0.057 0.000 1.048 144 K CA 1.829 58.144 56.287 0.047 0.000 0.927 144 K CB -1.748 30.769 32.500 0.029 0.000 0.712 144 K HN 0.575 nan 8.250 nan 0.000 0.441 145 G N -1.233 107.602 108.800 0.058 0.000 2.421 145 G HA2 -0.152 3.966 3.960 0.264 0.000 0.217 145 G HA3 -0.152 3.966 3.960 0.264 0.000 0.217 145 G C 1.681 176.617 174.900 0.060 0.000 1.143 145 G CA 1.030 46.154 45.100 0.040 0.000 0.784 145 G HN 0.665 nan 8.290 nan 0.000 0.541 146 Y N 0.877 121.164 120.300 -0.022 0.000 2.200 146 Y HA 0.043 4.751 4.550 0.263 0.000 0.290 146 Y C 2.512 178.408 175.900 -0.007 0.000 1.137 146 Y CA 1.160 59.251 58.100 -0.015 0.000 1.163 146 Y CB -0.027 38.428 38.460 -0.008 0.000 0.988 146 Y HN 0.092 nan 8.280 nan 0.000 0.518 147 L N -0.458 120.914 121.223 0.248 0.000 2.072 147 L HA -0.157 4.341 4.340 0.264 0.000 0.205 147 L C 2.827 179.717 176.870 0.034 0.000 1.079 147 L CA 0.906 55.830 54.840 0.140 0.000 0.752 147 L CB -0.999 41.132 42.059 0.120 0.000 0.906 147 L HN 0.310 nan 8.230 nan 0.000 0.436 148 A N 0.505 123.337 122.820 0.020 0.000 1.873 148 A HA -0.302 4.176 4.320 0.264 0.000 0.218 148 A C 2.552 180.102 177.584 -0.056 0.000 1.193 148 A CA 2.291 54.315 52.037 -0.021 0.000 0.629 148 A CB -0.964 18.021 19.000 -0.025 0.000 0.826 148 A HN 0.414 nan 8.150 nan 0.000 0.447 149 A N -1.162 121.606 122.820 -0.087 0.000 1.908 149 A HA -0.146 4.332 4.320 0.264 0.000 0.218 149 A C 2.516 180.034 177.584 -0.110 0.000 1.181 149 A CA 2.413 54.373 52.037 -0.129 0.000 0.627 149 A CB -1.035 17.851 19.000 -0.191 0.000 0.818 149 A HN 0.613 nan 8.150 nan 0.000 0.445 150 S N -1.057 114.568 115.700 -0.124 0.000 2.383 150 S HA -0.115 4.513 4.470 0.264 0.000 0.227 150 S C 2.284 176.905 174.600 0.035 0.000 1.026 150 S CA 1.703 59.868 58.200 -0.060 0.000 0.981 150 S CB -0.366 62.801 63.200 -0.054 0.000 0.818 150 S HN 0.607 nan 8.310 nan 0.000 0.472 151 S N 1.058 116.773 115.700 0.025 0.000 2.406 151 S HA 0.021 4.649 4.470 0.264 0.000 0.228 151 S C 1.697 176.337 174.600 0.067 0.000 1.020 151 S CA 1.012 59.249 58.200 0.061 0.000 0.965 151 S CB -0.408 62.799 63.200 0.012 0.000 0.798 151 S HN 0.607 nan 8.310 nan 0.000 0.488 152 N N 0.486 119.190 118.700 0.006 0.000 2.368 152 N HA 0.149 5.047 4.740 0.264 0.000 0.176 152 N C 1.335 176.870 175.510 0.041 0.000 1.021 152 N CA 1.028 54.067 53.050 -0.018 0.000 0.888 152 N CB -0.009 38.415 38.487 -0.104 0.000 0.995 152 N HN 0.360 nan 8.380 nan 0.000 0.437 153 S N -0.506 115.226 115.700 0.053 0.000 2.524 153 S HA 0.387 5.015 4.470 0.264 0.000 0.222 153 S C 1.512 176.201 174.600 0.148 0.000 1.040 153 S CA 0.055 58.307 58.200 0.087 0.000 0.915 153 S CB 0.886 64.096 63.200 0.017 0.000 0.831 153 S HN 0.361 nan 8.310 nan 0.000 0.492 154 A N 1.049 123.941 122.820 0.120 0.000 2.453 154 A HA 0.372 4.850 4.320 0.264 0.000 0.225 154 A C 1.536 179.216 177.584 0.159 0.000 2.127 154 A CA 0.286 52.400 52.037 0.128 0.000 0.864 154 A CB -1.453 17.613 19.000 0.108 0.000 1.440 154 A HN 0.257 nan 8.150 nan 0.000 0.566 155 Y N 2.589 122.935 120.300 0.076 0.000 2.108 155 Y HA -0.382 4.326 4.550 0.263 0.000 0.274 155 Y C 2.897 178.854 175.900 0.096 0.000 1.229 155 Y CA 2.777 60.923 58.100 0.077 0.000 1.129 155 Y CB -0.575 37.923 38.460 0.063 0.000 0.946 155 Y HN 0.448 nan 8.280 nan 0.000 0.509 156 S N -0.499 115.288 115.700 0.146 0.000 2.400 156 S HA -0.338 4.290 4.470 0.264 0.000 0.234 156 S C 1.909 176.521 174.600 0.020 0.000 1.049 156 S CA 1.523 59.808 58.200 0.142 0.000 1.039 156 S CB -1.540 61.841 63.200 0.302 0.000 0.856 156 S HN 0.501 nan 8.310 nan 0.000 0.465 157 F N 2.773 122.484 119.950 -0.398 0.000 2.102 157 F HA -0.033 4.654 4.527 0.266 0.000 0.298 157 F C 2.396 177.977 175.800 -0.364 0.000 1.105 157 F CA 0.727 58.328 58.000 -0.664 0.000 1.239 157 F CB -0.811 37.722 39.000 -0.778 0.000 0.991 157 F HN 0.071 nan 8.300 nan 0.000 0.474 158 V N -1.054 118.638 119.914 -0.371 0.000 2.332 158 V HA -0.296 3.982 4.120 0.264 0.000 0.248 158 V C 2.640 178.464 176.094 -0.451 0.000 1.055 158 V CA 2.045 64.061 62.300 -0.473 0.000 1.038 158 V CB -1.188 30.313 31.823 -0.537 0.000 0.651 158 V HN 0.450 nan 8.190 nan 0.000 0.450 159 S N -0.625 114.775 115.700 -0.500 0.000 2.387 159 S HA -0.109 4.519 4.470 0.264 0.000 0.226 159 S C 1.899 176.543 174.600 0.074 0.000 1.026 159 S CA 1.082 59.201 58.200 -0.135 0.000 0.972 159 S CB -0.258 62.931 63.200 -0.018 0.000 0.814 159 S HN 0.363 nan 8.310 nan 0.000 0.477 160 L N 1.653 122.881 121.223 0.008 0.000 2.012 160 L HA 0.007 4.505 4.340 0.264 0.000 0.210 160 L C 2.197 179.126 176.870 0.097 0.000 1.073 160 L CA 1.678 56.601 54.840 0.139 0.000 0.748 160 L CB -0.768 41.349 42.059 0.096 0.000 0.891 160 L HN 0.367 nan 8.230 nan 0.000 0.431 161 L N -1.500 119.630 121.223 -0.155 0.000 2.005 161 L HA -0.259 4.240 4.340 0.264 0.000 0.207 161 L C 2.599 179.394 176.870 -0.124 0.000 1.072 161 L CA 1.315 56.043 54.840 -0.187 0.000 0.744 161 L CB -0.535 41.323 42.059 -0.335 0.000 0.895 161 L HN 0.328 nan 8.230 nan 0.000 0.433 162 Q N -0.789 118.936 119.800 -0.126 0.000 2.133 162 Q HA -0.291 4.207 4.340 0.264 0.000 0.208 162 Q C 2.021 177.856 176.000 -0.274 0.000 0.991 162 Q CA 2.223 57.924 55.803 -0.170 0.000 0.867 162 Q CB -0.227 28.389 28.738 -0.205 0.000 0.911 162 Q HN 0.624 nan 8.270 nan 0.000 0.417 163 H N -2.233 116.769 119.070 -0.114 0.000 2.486 163 H HA 0.061 4.775 4.556 0.263 0.000 0.287 163 H C 1.166 176.295 175.328 -0.331 0.000 1.010 163 H CA 0.687 56.612 56.048 -0.204 0.000 1.324 163 H CB 0.263 29.895 29.762 -0.216 0.000 1.446 163 H HN 0.126 nan 8.280 nan 0.000 0.537 164 F N -0.219 119.640 119.950 -0.152 0.000 2.387 164 F HA 0.109 4.795 4.527 0.264 0.000 0.294 164 F C 2.538 178.128 175.800 -0.349 0.000 1.093 164 F CA 0.685 58.548 58.000 -0.229 0.000 1.420 164 F CB -0.402 38.474 39.000 -0.207 0.000 1.086 164 F HN 0.200 nan 8.300 nan 0.000 0.531 165 G N 1.543 110.155 108.800 -0.314 0.000 2.681 165 G HA2 -0.308 3.810 3.960 0.264 0.000 0.220 165 G HA3 -0.308 3.810 3.960 0.264 0.000 0.220 165 G C -0.563 173.634 174.900 -1.172 0.000 1.210 165 G CA 1.227 45.793 45.100 -0.890 0.000 0.783 165 G HN 0.203 nan 8.290 nan 0.000 0.609 166 P HA -0.092 nan 4.420 nan 0.000 0.220 166 P C 1.170 178.323 177.300 -0.245 0.000 1.155 166 P CA 1.546 64.399 63.100 -0.410 0.000 0.880 166 P CB -0.178 31.391 31.700 -0.219 0.000 0.790 170 E N 0.259 120.472 120.200 0.022 0.000 2.452 170 E HA 0.279 4.787 4.350 0.264 0.000 0.261 170 E C 0.810 177.415 176.600 0.010 0.000 0.987 170 E CA 1.385 57.798 56.400 0.021 0.000 0.926 170 E CB 0.147 29.856 29.700 0.015 0.000 0.934 170 E HN 0.795 nan 8.360 nan 0.000 0.452 171 G N 2.785 111.588 108.800 0.006 0.000 2.176 171 G HA2 -0.243 3.875 3.960 0.264 0.000 0.253 171 G HA3 -0.243 3.875 3.960 0.264 0.000 0.253 171 G C 0.481 175.376 174.900 -0.009 0.000 0.979 171 G CA 0.050 45.148 45.100 -0.003 0.000 0.641 171 G HN 0.855 nan 8.290 nan 0.000 0.530 172 G N -0.332 108.465 108.800 -0.005 0.000 2.651 172 G HA2 0.708 4.827 3.960 0.264 0.000 0.260 172 G HA3 0.708 4.827 3.960 0.264 0.000 0.260 172 G C 0.264 175.152 174.900 -0.019 0.000 1.216 172 G CA 0.870 45.963 45.100 -0.012 0.000 0.913 172 G HN 1.779 nan 8.290 nan 0.000 0.535 173 S N -1.857 113.828 115.700 -0.025 0.000 2.533 173 S HA 0.765 5.394 4.470 0.264 0.000 0.271 173 S C -0.582 174.010 174.600 -0.013 0.000 1.143 173 S CA -0.252 57.932 58.200 -0.026 0.000 0.891 173 S CB 1.721 64.891 63.200 -0.050 0.000 1.105 173 S HN 1.694 nan 8.310 nan 0.000 0.468 174 A N 1.160 123.987 122.820 0.011 0.000 2.380 174 A HA 0.966 5.444 4.320 0.264 0.000 0.315 174 A C -0.896 176.772 177.584 0.139 0.000 1.101 174 A CA -1.042 51.035 52.037 0.065 0.000 0.771 174 A CB 1.842 20.863 19.000 0.035 0.000 1.287 174 A HN 1.583 nan 8.150 nan 0.000 0.436 175 V N 0.129 120.151 119.914 0.180 0.000 2.925 175 V HA 0.807 5.085 4.120 0.264 0.000 0.311 175 V C -0.195 175.932 176.094 0.055 0.000 1.104 175 V CA 0.260 62.627 62.300 0.112 0.000 0.954 175 V CB 2.349 34.178 31.823 0.010 0.000 1.022 175 V HN 1.299 nan 8.190 nan 0.000 0.427 176 T N 4.966 119.406 114.554 -0.189 0.000 2.858 176 T HA 0.771 5.279 4.350 0.264 0.000 0.285 176 T C -1.538 173.029 174.700 -0.223 0.000 1.052 176 T CA -0.545 61.335 62.100 -0.367 0.000 1.009 176 T CB 1.469 69.713 68.868 -1.040 0.000 1.241 176 T HN 0.564 nan 8.240 nan 0.000 0.542 177 L N 2.039 123.159 121.223 -0.171 0.000 2.356 177 L HA 0.674 5.173 4.340 0.264 0.000 0.277 177 L C 0.057 176.884 176.870 -0.072 0.000 0.996 177 L CA -0.657 54.108 54.840 -0.126 0.000 0.822 177 L CB 1.934 43.935 42.059 -0.096 0.000 1.256 177 L HN 0.551 nan 8.230 nan 0.000 0.413 178 S N 1.586 117.248 115.700 -0.064 0.000 2.776 178 S HA 0.750 5.379 4.470 0.264 0.000 0.306 178 S C -1.654 173.014 174.600 0.113 0.000 1.114 178 S CA -0.308 57.895 58.200 0.004 0.000 0.973 178 S CB 1.513 64.678 63.200 -0.059 0.000 1.250 178 S HN 0.450 nan 8.310 nan 0.000 0.549 179 Y N 0.356 120.625 120.300 -0.052 0.000 2.571 179 Y HA 0.415 5.123 4.550 0.263 0.000 0.341 179 Y C 0.170 176.031 175.900 -0.065 0.000 1.076 179 Y CA -0.976 57.069 58.100 -0.091 0.000 1.029 179 Y CB 1.081 39.400 38.460 -0.236 0.000 1.308 179 Y HN 0.556 nan 8.280 nan 0.000 0.461 180 L N 4.090 124.834 121.223 -0.799 0.000 2.187 180 L HA -0.012 4.486 4.340 0.264 0.000 0.213 180 L C 1.877 178.505 176.870 -0.404 0.000 1.100 180 L CA 2.598 57.164 54.840 -0.456 0.000 0.765 180 L CB -0.749 41.051 42.059 -0.432 0.000 0.904 180 L HN 0.829 nan 8.230 nan 0.000 0.437 181 A N -0.642 121.799 122.820 -0.631 0.000 2.125 181 A HA -0.021 4.457 4.320 0.264 0.000 0.219 181 A C 2.381 179.937 177.584 -0.047 0.000 1.156 181 A CA 1.303 53.190 52.037 -0.250 0.000 0.671 181 A CB -0.887 18.022 19.000 -0.153 0.000 0.794 181 A HN 0.574 nan 8.150 nan 0.000 0.459 182 A N -0.614 122.183 122.820 -0.039 0.000 2.066 182 A HA -0.027 4.451 4.320 0.264 0.000 0.218 182 A C 1.822 179.425 177.584 0.032 0.000 1.157 182 A CA 1.321 53.382 52.037 0.040 0.000 0.670 182 A CB -0.165 18.864 19.000 0.049 0.000 0.804 182 A HN 0.607 nan 8.150 nan 0.000 0.453 183 E N -1.185 119.024 120.200 0.014 0.000 2.413 183 E HA 0.128 4.636 4.350 0.264 0.000 0.203 183 E C -0.149 176.461 176.600 0.016 0.000 0.957 183 E CA 0.091 56.511 56.400 0.034 0.000 0.950 183 E CB 0.526 30.270 29.700 0.073 0.000 0.957 183 E HN 0.394 nan 8.360 nan 0.000 0.497 184 R N 0.746 121.238 120.500 -0.013 0.000 2.604 184 R HA 0.318 4.816 4.340 0.264 0.000 0.270 184 R C -0.915 175.372 176.300 -0.022 0.000 1.052 184 R CA -0.643 55.448 56.100 -0.016 0.000 0.902 184 R CB 2.232 32.514 30.300 -0.031 0.000 1.233 184 R HN -0.159 nan 8.270 nan 0.000 0.455 185 V N 2.797 122.712 119.914 0.003 0.000 2.458 185 V HA 0.032 4.310 4.120 0.264 0.000 0.287 185 V C 0.203 176.306 176.094 0.015 0.000 1.009 185 V CA 0.154 62.468 62.300 0.024 0.000 1.091 185 V CB 0.793 32.634 31.823 0.029 0.000 0.960 185 V HN 0.399 nan 8.190 nan 0.000 0.476 186 V N 8.351 128.295 119.914 0.049 0.000 2.293 186 V HA 0.294 4.572 4.120 0.264 0.000 0.275 186 V C -2.124 174.083 176.094 0.187 0.000 1.021 186 V CA -1.812 60.547 62.300 0.099 0.000 0.815 186 V CB 1.249 33.139 31.823 0.112 0.000 1.025 186 V HN 0.759 nan 8.190 nan 0.000 0.448 187 P HA 0.326 nan 4.420 nan 0.000 0.267 187 P C 1.057 178.469 177.300 0.186 0.000 1.205 187 P CA 1.155 64.331 63.100 0.127 0.000 0.765 187 P CB 0.882 32.632 31.700 0.084 0.000 0.828 188 G N 2.314 111.138 108.800 0.042 0.000 2.313 188 G HA2 -0.282 3.836 3.960 0.264 0.000 0.215 188 G HA3 -0.282 3.836 3.960 0.264 0.000 0.215 188 G C -0.098 174.534 174.900 -0.447 0.000 1.023 188 G CA -0.476 44.470 45.100 -0.255 0.000 0.626 188 G HN 0.524 nan 8.290 nan 0.000 0.503 189 Y N 3.485 123.674 120.300 -0.185 0.000 2.568 189 Y HA 0.517 5.227 4.550 0.267 0.000 0.338 189 Y C 1.100 176.981 175.900 -0.032 0.000 1.245 189 Y CA 0.483 58.552 58.100 -0.052 0.000 1.667 189 Y CB -0.181 38.436 38.460 0.261 0.000 1.568 189 Y HN 0.404 nan 8.280 nan 0.000 0.471 190 G N 0.889 109.562 108.800 -0.211 0.000 3.008 190 G HA2 0.445 4.563 3.960 0.264 0.000 0.181 190 G HA3 0.445 4.563 3.960 0.264 0.000 0.181 190 G C 0.751 175.538 174.900 -0.188 0.000 1.309 190 G CA -0.542 44.475 45.100 -0.139 0.000 1.009 190 G HN 0.975 nan 8.290 nan 0.000 0.584 191 G N -1.943 106.795 108.800 -0.103 0.000 2.175 191 G HA2 0.308 4.426 3.960 0.264 0.000 0.265 191 G HA3 0.308 4.426 3.960 0.264 0.000 0.265 191 G C 1.374 176.228 174.900 -0.077 0.000 0.979 191 G CA 1.034 46.083 45.100 -0.085 0.000 0.663 191 G HN 2.673 nan 8.290 nan 0.000 0.533 195 S N 2.662 118.383 115.700 0.034 0.000 2.377 195 S HA 0.303 4.931 4.470 0.264 0.000 0.223 195 S C 2.194 176.770 174.600 -0.040 0.000 1.030 195 S CA 1.077 59.277 58.200 -0.001 0.000 0.970 195 S CB -0.824 62.342 63.200 -0.058 0.000 0.830 195 S HN 0.908 nan 8.310 nan 0.000 0.473 196 A N 2.423 125.174 122.820 -0.115 0.000 1.948 196 A HA -0.177 4.301 4.320 0.264 0.000 0.220 196 A C 2.105 179.702 177.584 0.022 0.000 1.177 196 A CA 1.471 53.468 52.037 -0.066 0.000 0.636 196 A CB -0.382 18.567 19.000 -0.086 0.000 0.815 196 A HN 0.278 nan 8.150 nan 0.000 0.449 197 K N -0.612 119.829 120.400 0.068 0.000 2.167 197 K HA 0.125 4.604 4.320 0.264 0.000 0.203 197 K C 2.253 178.889 176.600 0.060 0.000 1.052 197 K CA 1.085 57.424 56.287 0.087 0.000 0.956 197 K CB -0.561 32.035 32.500 0.160 0.000 0.735 197 K HN 0.448 nan 8.250 nan 0.000 0.451 198 A N 1.629 124.487 122.820 0.063 0.000 1.930 198 A HA -0.030 4.449 4.320 0.264 0.000 0.217 198 A C 2.406 180.023 177.584 0.053 0.000 1.175 198 A CA 1.758 53.827 52.037 0.054 0.000 0.627 198 A CB -0.498 18.539 19.000 0.062 0.000 0.815 198 A HN 0.260 nan 8.150 nan 0.000 0.443 199 A N -0.333 122.522 122.820 0.057 0.000 1.908 199 A HA -0.080 4.398 4.320 0.264 0.000 0.218 199 A C 2.146 179.772 177.584 0.070 0.000 1.181 199 A CA 1.781 53.859 52.037 0.067 0.000 0.627 199 A CB -0.609 18.433 19.000 0.069 0.000 0.818 199 A HN 0.718 nan 8.150 nan 0.000 0.445 200 L N -0.009 121.248 121.223 0.056 0.000 2.056 200 L HA -0.123 4.375 4.340 0.264 0.000 0.207 200 L C 2.177 179.065 176.870 0.031 0.000 1.078 200 L CA 2.355 57.221 54.840 0.042 0.000 0.749 200 L CB -0.550 41.510 42.059 0.002 0.000 0.901 200 L HN 0.503 nan 8.230 nan 0.000 0.433 201 E N -1.206 119.004 120.200 0.016 0.000 2.150 201 E HA -0.197 4.311 4.350 0.264 0.000 0.193 201 E C 2.215 178.839 176.600 0.039 0.000 0.985 201 E CA 1.160 57.564 56.400 0.006 0.000 0.814 201 E CB -0.120 29.572 29.700 -0.012 0.000 0.752 201 E HN 0.533 nan 8.360 nan 0.000 0.466 202 S N 0.708 116.440 115.700 0.053 0.000 2.357 202 S HA -0.143 4.486 4.470 0.264 0.000 0.221 202 S C 1.520 176.168 174.600 0.079 0.000 1.031 202 S CA 1.170 59.406 58.200 0.060 0.000 0.982 202 S CB -0.125 63.111 63.200 0.060 0.000 0.853 202 S HN 0.170 nan 8.310 nan 0.000 0.458 203 D N 1.023 121.483 120.400 0.099 0.000 2.123 203 D HA -0.086 4.712 4.640 0.264 0.000 0.196 203 D C 1.997 178.381 176.300 0.140 0.000 0.992 203 D CA 1.571 55.641 54.000 0.116 0.000 0.833 203 D CB -1.080 39.801 40.800 0.135 0.000 0.954 203 D HN 0.406 nan 8.370 nan 0.000 0.455 204 T N 1.407 116.074 114.554 0.189 0.000 2.685 204 T HA -0.210 4.298 4.350 0.264 0.000 0.268 204 T C 2.006 176.779 174.700 0.121 0.000 1.034 204 T CA 1.377 63.599 62.100 0.203 0.000 1.149 204 T CB -0.086 68.870 68.868 0.146 0.000 0.860 204 T HN 0.260 nan 8.240 nan 0.000 0.449 205 R N 0.496 121.052 120.500 0.092 0.000 2.057 205 R HA -0.007 4.491 4.340 0.264 0.000 0.229 205 R C 2.900 179.269 176.300 0.116 0.000 1.136 205 R CA 1.618 57.769 56.100 0.085 0.000 0.952 205 R CB -0.962 29.372 30.300 0.057 0.000 0.848 205 R HN 0.320 nan 8.270 nan 0.000 0.430 206 T N 2.369 116.989 114.554 0.110 0.000 2.607 206 T HA -0.158 4.351 4.350 0.264 0.000 0.267 206 T C 2.006 176.805 174.700 0.165 0.000 1.049 206 T CA 1.431 63.619 62.100 0.146 0.000 1.162 206 T CB -0.383 68.552 68.868 0.112 0.000 0.863 206 T HN 0.099 nan 8.240 nan 0.000 0.424 207 L N 0.944 122.218 121.223 0.086 0.000 2.042 207 L HA -0.152 4.346 4.340 0.264 0.000 0.210 207 L C 3.095 179.985 176.870 0.032 0.000 1.076 207 L CA 1.250 56.100 54.840 0.018 0.000 0.749 207 L CB -0.863 41.147 42.059 -0.082 0.000 0.893 207 L HN 0.270 nan 8.230 nan 0.000 0.432 208 A N 0.169 123.034 122.820 0.076 0.000 1.884 208 A HA -0.300 4.178 4.320 0.264 0.000 0.219 208 A C 2.130 179.789 177.584 0.124 0.000 1.197 208 A CA 2.103 54.192 52.037 0.087 0.000 0.637 208 A CB -1.219 17.845 19.000 0.105 0.000 0.827 208 A HN 0.733 nan 8.150 nan 0.000 0.450 209 W N 0.771 122.066 121.300 -0.009 0.000 2.338 209 W HA -0.209 4.609 4.660 0.263 0.000 0.325 209 W C 1.946 178.450 176.519 -0.026 0.000 1.206 209 W CA 1.951 59.287 57.345 -0.014 0.000 1.257 209 W CB -0.709 28.744 29.460 -0.012 0.000 1.184 209 W HN 0.553 nan 8.180 nan 0.000 0.456 210 E N 0.739 120.748 120.200 -0.319 0.000 2.068 210 E HA -0.285 4.223 4.350 0.264 0.000 0.207 210 E C 2.340 178.740 176.600 -0.333 0.000 1.032 210 E CA 2.054 58.189 56.400 -0.441 0.000 0.839 210 E CB -0.783 28.823 29.700 -0.156 0.000 0.758 210 E HN 0.363 nan 8.360 nan 0.000 0.457 211 A N 1.167 123.901 122.820 -0.143 0.000 1.930 211 A HA -0.036 4.442 4.320 0.264 0.000 0.217 211 A C 2.472 180.005 177.584 -0.086 0.000 1.175 211 A CA 1.513 53.531 52.037 -0.032 0.000 0.627 211 A CB -1.124 17.906 19.000 0.050 0.000 0.815 211 A HN 0.359 nan 8.150 nan 0.000 0.443 212 G N -0.765 107.969 108.800 -0.110 0.000 2.513 212 G HA2 -0.298 3.821 3.960 0.264 0.000 0.219 212 G HA3 -0.298 3.821 3.960 0.264 0.000 0.219 212 G C 1.591 176.370 174.900 -0.201 0.000 1.160 212 G CA 1.193 46.229 45.100 -0.107 0.000 0.767 212 G HN 0.491 nan 8.290 nan 0.000 0.571 213 Q N -0.183 119.378 119.800 -0.399 0.000 2.096 213 Q HA 0.072 4.570 4.340 0.264 0.000 0.197 213 Q C 2.408 178.173 176.000 -0.391 0.000 0.964 213 Q CA 1.017 56.534 55.803 -0.477 0.000 0.838 213 Q CB -0.158 28.060 28.738 -0.865 0.000 0.906 213 Q HN 0.528 nan 8.270 nan 0.000 0.444 214 K N -0.319 119.808 120.400 -0.455 0.000 2.078 214 K HA -0.036 4.442 4.320 0.264 0.000 0.203 214 K C 1.337 177.596 176.600 -0.569 0.000 1.043 214 K CA 0.760 56.690 56.287 -0.596 0.000 0.960 214 K CB 0.200 32.168 32.500 -0.887 0.000 0.761 214 K HN 0.126 nan 8.250 nan 0.000 0.448 215 Y N -0.639 119.584 120.300 -0.129 0.000 2.458 215 Y HA 0.273 4.981 4.550 0.263 0.000 0.256 215 Y C 0.925 176.777 175.900 -0.081 0.000 1.159 215 Y CA 0.072 58.116 58.100 -0.093 0.000 1.261 215 Y CB 1.071 39.482 38.460 -0.081 0.000 1.119 215 Y HN 0.305 nan 8.280 nan 0.000 0.524 216 G N 1.211 110.010 108.800 -0.002 0.000 2.225 216 G HA2 -0.229 3.890 3.960 0.264 0.000 0.264 216 G HA3 -0.229 3.890 3.960 0.264 0.000 0.264 216 G C -0.471 174.436 174.900 0.012 0.000 1.060 216 G CA 0.211 45.303 45.100 -0.014 0.000 0.833 216 G HN 0.163 nan 8.290 nan 0.000 0.498 217 V N -0.136 119.793 119.914 0.024 0.000 2.769 217 V HA 0.693 4.971 4.120 0.264 0.000 0.312 217 V C 0.730 176.825 176.094 0.002 0.000 1.058 217 V CA -1.028 61.283 62.300 0.019 0.000 0.952 217 V CB 1.838 33.682 31.823 0.035 0.000 1.019 217 V HN 0.452 nan 8.190 nan 0.000 0.445 218 R N 1.668 122.165 120.500 -0.005 0.000 2.598 218 R HA 0.817 5.316 4.340 0.264 0.000 0.279 218 R C -1.548 174.756 176.300 0.006 0.000 0.984 218 R CA -0.697 55.401 56.100 -0.002 0.000 0.999 218 R CB 1.946 32.236 30.300 -0.018 0.000 1.114 218 R HN 0.453 nan 8.270 nan 0.000 0.493 219 V N 2.861 122.791 119.914 0.027 0.000 2.524 219 V HA 0.362 4.640 4.120 0.264 0.000 0.297 219 V C -0.760 175.385 176.094 0.085 0.000 1.035 219 V CA -0.864 61.475 62.300 0.065 0.000 0.867 219 V CB 1.566 33.417 31.823 0.046 0.000 1.004 219 V HN 0.791 nan 8.190 nan 0.000 0.426 220 N N 2.274 121.031 118.700 0.094 0.000 2.455 220 N HA 0.868 5.766 4.740 0.264 0.000 0.278 220 N C -0.841 174.674 175.510 0.010 0.000 1.291 220 N CA -0.453 52.620 53.050 0.039 0.000 0.780 220 N CB 2.826 41.310 38.487 -0.004 0.000 1.520 220 N HN 0.752 nan 8.380 nan 0.000 0.486 221 A N 0.715 123.504 122.820 -0.052 0.000 2.386 221 A HA 0.726 5.204 4.320 0.264 0.000 0.311 221 A C -0.843 176.652 177.584 -0.149 0.000 1.068 221 A CA -0.586 51.382 52.037 -0.116 0.000 0.743 221 A CB 0.876 19.795 19.000 -0.136 0.000 1.258 221 A HN 0.573 nan 8.150 nan 0.000 0.429 222 I N 1.777 122.248 120.570 -0.164 0.000 2.330 222 I HA 0.257 4.585 4.170 0.264 0.000 0.289 222 I C 0.432 176.429 176.117 -0.201 0.000 1.001 222 I CA -0.263 60.924 61.300 -0.187 0.000 1.193 222 I CB 1.819 39.712 38.000 -0.179 0.000 1.345 222 I HN 0.538 nan 8.210 nan 0.000 0.461 223 S N 5.732 121.280 115.700 -0.253 0.000 2.399 223 S HA 0.618 5.246 4.470 0.264 0.000 0.301 223 S C 0.065 174.655 174.600 -0.017 0.000 1.093 223 S CA -0.534 57.564 58.200 -0.171 0.000 1.077 223 S CB 0.203 63.165 63.200 -0.396 0.000 0.980 223 S HN 0.664 nan 8.310 nan 0.000 0.494 224 A N 4.078 126.920 122.820 0.037 0.000 2.282 224 A HA 0.818 5.297 4.320 0.264 0.000 0.319 224 A C 0.868 178.605 177.584 0.256 0.000 1.121 224 A CA -0.306 51.758 52.037 0.046 0.000 0.836 224 A CB 0.468 19.362 19.000 -0.176 0.000 1.146 224 A HN 0.864 nan 8.150 nan 0.000 0.494 225 G N -0.157 108.777 108.800 0.223 0.000 2.494 225 G HA2 0.534 4.652 3.960 0.264 0.000 0.270 225 G HA3 0.534 4.652 3.960 0.264 0.000 0.270 225 G C -2.616 172.412 174.900 0.213 0.000 1.423 225 G CA -1.087 44.184 45.100 0.284 0.000 1.055 225 G HN 0.556 nan 8.290 nan 0.000 0.536 226 P HA 0.476 nan 4.420 nan 0.000 0.292 226 P C -0.037 177.305 177.300 0.069 0.000 1.326 226 P CA -0.066 63.067 63.100 0.055 0.000 0.787 226 P CB 0.746 32.465 31.700 0.032 0.000 0.903 242 S N 0.365 115.881 115.700 -0.307 0.000 2.693 242 S HA 0.340 4.968 4.470 0.264 0.000 0.276 242 S C 0.621 175.180 174.600 -0.068 0.000 1.192 242 S CA -0.679 57.450 58.200 -0.119 0.000 0.994 242 S CB 0.641 63.793 63.200 -0.080 0.000 1.012 242 S HN 0.556 nan 8.310 nan 0.000 0.550 243 F N 1.377 121.330 119.950 0.006 0.000 2.206 243 F HA -0.015 4.671 4.527 0.264 0.000 0.298 243 F C 1.760 177.606 175.800 0.077 0.000 1.090 243 F CA 1.177 59.243 58.000 0.110 0.000 1.323 243 F CB -0.550 38.512 39.000 0.104 0.000 1.028 243 F HN 0.632 nan 8.300 nan 0.000 0.492 244 I N -0.458 120.064 120.570 -0.081 0.000 2.118 244 I HA -0.297 4.032 4.170 0.264 0.000 0.241 244 I C 1.948 177.954 176.117 -0.185 0.000 1.070 244 I CA 2.009 63.207 61.300 -0.170 0.000 1.327 244 I CB -1.220 36.755 38.000 -0.042 0.000 1.034 244 I HN 0.001 nan 8.210 nan 0.000 0.405 245 D N 0.548 120.827 120.400 -0.201 0.000 2.116 245 D HA -0.214 4.584 4.640 0.264 0.000 0.193 245 D C 2.226 178.411 176.300 -0.191 0.000 0.998 245 D CA 1.958 55.810 54.000 -0.246 0.000 0.836 245 D CB -0.500 40.066 40.800 -0.389 0.000 0.951 245 D HN 0.485 nan 8.370 nan 0.000 0.449 246 Y N 1.334 121.594 120.300 -0.066 0.000 2.200 246 Y HA -0.066 4.644 4.550 0.267 0.000 0.290 246 Y C 2.509 178.376 175.900 -0.055 0.000 1.137 246 Y CA 0.471 58.545 58.100 -0.043 0.000 1.163 246 Y CB -1.040 37.396 38.460 -0.039 0.000 0.988 246 Y HN -0.081 nan 8.280 nan 0.000 0.518 247 A N 0.714 123.496 122.820 -0.063 0.000 1.849 247 A HA -0.231 4.248 4.320 0.264 0.000 0.217 247 A C 2.295 179.926 177.584 0.078 0.000 1.202 247 A CA 2.258 54.245 52.037 -0.084 0.000 0.629 247 A CB -1.289 17.531 19.000 -0.300 0.000 0.834 247 A HN 0.408 nan 8.150 nan 0.000 0.447 248 I N -0.023 120.562 120.570 0.025 0.000 2.087 248 I HA -0.359 3.969 4.170 0.264 0.000 0.240 248 I C 2.155 178.353 176.117 0.135 0.000 1.054 248 I CA 1.990 63.330 61.300 0.067 0.000 1.311 248 I CB -0.734 37.268 38.000 0.004 0.000 1.024 248 I HN 0.284 nan 8.210 nan 0.000 0.402 249 D N -0.169 120.305 120.400 0.124 0.000 2.116 249 D HA -0.260 4.538 4.640 0.264 0.000 0.193 249 D C 1.938 178.381 176.300 0.239 0.000 0.998 249 D CA 1.523 55.629 54.000 0.176 0.000 0.836 249 D CB -0.514 40.392 40.800 0.177 0.000 0.951 249 D HN 0.410 nan 8.370 nan 0.000 0.449 250 Y N 1.260 121.625 120.300 0.108 0.000 2.053 250 Y HA -0.306 4.237 4.550 -0.012 0.000 0.277 250 Y C 2.648 178.594 175.900 0.077 0.000 1.159 250 Y CA 2.432 60.579 58.100 0.079 0.000 1.125 250 Y CB -0.679 37.812 38.460 0.052 0.000 0.969 250 Y HN -0.027 nan 8.280 nan 0.000 0.492 251 S N -0.963 114.845 115.700 0.180 0.000 2.368 251 S HA -0.297 4.332 4.470 0.264 0.000 0.225 251 S C 2.050 176.668 174.600 0.029 0.000 1.030 251 S CA 1.348 59.593 58.200 0.075 0.000 0.999 251 S CB -1.154 62.150 63.200 0.174 0.000 0.844 251 S HN 0.657 nan 8.310 nan 0.000 0.459 252 Y N 2.615 122.911 120.300 -0.006 0.000 2.193 252 Y HA -0.096 4.611 4.550 0.261 0.000 0.285 252 Y C 1.897 177.765 175.900 -0.053 0.000 1.166 252 Y CA 2.140 60.231 58.100 -0.015 0.000 1.181 252 Y CB -0.387 38.078 38.460 0.008 0.000 0.976 252 Y HN 0.359 nan 8.280 nan 0.000 0.520 253 N N -0.432 118.223 118.700 -0.074 0.000 2.353 253 N HA -0.035 4.864 4.740 0.264 0.000 0.185 253 N C 0.484 175.844 175.510 -0.251 0.000 1.098 253 N CA 0.601 53.554 53.050 -0.162 0.000 0.872 253 N CB 0.111 38.567 38.487 -0.053 0.000 0.970 253 N HN 0.516 nan 8.380 nan 0.000 0.467 254 N N -0.452 118.060 118.700 -0.314 0.000 2.149 254 N HA 0.109 5.007 4.740 0.264 0.000 0.229 254 N C -0.024 175.331 175.510 -0.258 0.000 1.284 254 N CA -0.062 52.775 53.050 -0.355 0.000 0.864 254 N CB 1.119 39.201 38.487 -0.674 0.000 1.169 254 N HN -0.022 nan 8.380 nan 0.000 0.478 255 A N 2.278 124.974 122.820 -0.207 0.000 2.445 255 A HA 0.298 4.777 4.320 0.264 0.000 0.242 255 A C -1.191 176.310 177.584 -0.138 0.000 1.075 255 A CA -0.653 51.301 52.037 -0.139 0.000 0.777 255 A CB 0.179 19.133 19.000 -0.077 0.000 1.013 255 A HN -0.058 nan 8.150 nan 0.000 0.493 256 P HA -0.141 nan 4.420 nan 0.000 0.215 256 P C 0.015 177.260 177.300 -0.093 0.000 1.163 256 P CA 1.129 64.166 63.100 -0.104 0.000 0.894 256 P CB -0.089 31.553 31.700 -0.096 0.000 0.791 257 L N -0.101 121.080 121.223 -0.070 0.000 2.283 257 L HA 0.221 4.719 4.340 0.264 0.000 0.287 257 L C 1.093 177.908 176.870 -0.091 0.000 1.073 257 L CA -0.526 54.279 54.840 -0.058 0.000 0.822 257 L CB 0.315 42.364 42.059 -0.016 0.000 1.186 257 L HN -0.144 nan 8.230 nan 0.000 0.436 258 R N 5.310 125.726 120.500 -0.141 0.000 3.247 258 R HA 0.191 4.689 4.340 0.264 0.000 0.212 258 R C -0.647 175.573 176.300 -0.133 0.000 1.604 258 R CA -0.096 55.834 56.100 -0.284 0.000 1.279 258 R CB -0.183 29.899 30.300 -0.363 0.000 1.277 258 R HN 0.634 nan 8.270 nan 0.000 0.669 259 R N 0.639 121.156 120.500 0.027 0.000 2.799 259 R HA 0.380 4.878 4.340 0.264 0.000 0.270 259 R C -1.246 175.254 176.300 0.332 0.000 1.010 259 R CA -1.128 55.109 56.100 0.229 0.000 0.916 259 R CB 0.870 31.252 30.300 0.137 0.000 1.228 259 R HN 0.155 nan 8.270 nan 0.000 0.469 260 D N 0.953 121.519 120.400 0.278 0.000 2.341 260 D HA 0.086 4.884 4.640 0.264 0.000 0.245 260 D C -0.550 175.846 176.300 0.160 0.000 1.106 260 D CA -0.273 53.834 54.000 0.178 0.000 0.905 260 D CB 1.291 42.141 40.800 0.083 0.000 1.202 260 D HN 0.169 nan 8.370 nan 0.000 0.426 261 L N 3.329 124.639 121.223 0.145 0.000 2.312 261 L HA 0.126 4.625 4.340 0.264 0.000 0.287 261 L C -0.034 176.939 176.870 0.173 0.000 1.091 261 L CA -0.115 54.819 54.840 0.157 0.000 0.846 261 L CB -0.148 42.002 42.059 0.152 0.000 1.219 261 L HN 0.335 nan 8.230 nan 0.000 0.439 262 H N 1.500 120.634 119.070 0.108 0.000 2.679 262 H HA 0.118 4.832 4.556 0.263 0.000 0.369 262 H C 1.347 176.769 175.328 0.156 0.000 1.178 262 H CA 0.719 56.837 56.048 0.116 0.000 1.419 262 H CB 1.208 31.035 29.762 0.108 0.000 1.458 262 H HN 0.809 nan 8.280 nan 0.000 0.605 263 S N 1.448 117.360 115.700 0.353 0.000 2.453 263 S HA -0.140 4.488 4.470 0.264 0.000 0.231 263 S C 1.271 176.131 174.600 0.434 0.000 1.005 263 S CA 1.088 59.537 58.200 0.415 0.000 0.949 263 S CB 0.086 63.446 63.200 0.267 0.000 0.774 263 S HN 0.690 nan 8.310 nan 0.000 0.510 264 D N 2.325 123.061 120.400 0.561 0.000 2.178 264 D HA -0.067 4.732 4.640 0.264 0.000 0.201 264 D C 1.391 177.748 176.300 0.095 0.000 0.980 264 D CA 1.155 55.356 54.000 0.335 0.000 0.842 264 D CB -0.431 40.430 40.800 0.100 0.000 0.948 264 D HN 0.434 nan 8.370 nan 0.000 0.472 265 D N 0.176 120.648 120.400 0.120 0.000 2.092 265 D HA -0.112 4.686 4.640 0.264 0.000 0.193 265 D C 2.338 178.617 176.300 -0.036 0.000 0.994 265 D CA 0.586 54.613 54.000 0.045 0.000 0.828 265 D CB -0.465 40.391 40.800 0.093 0.000 0.963 265 D HN 0.100 nan 8.370 nan 0.000 0.450 266 V N 1.259 121.155 119.914 -0.031 0.000 2.261 266 V HA -0.156 4.122 4.120 0.264 0.000 0.246 266 V C 2.627 178.615 176.094 -0.178 0.000 1.047 266 V CA 2.054 64.269 62.300 -0.143 0.000 1.015 266 V CB -1.239 30.398 31.823 -0.310 0.000 0.642 266 V HN 0.251 nan 8.190 nan 0.000 0.446 267 G N 0.443 109.138 108.800 -0.174 0.000 2.649 267 G HA2 -0.308 3.810 3.960 0.264 0.000 0.220 267 G HA3 -0.308 3.810 3.960 0.264 0.000 0.220 267 G C 1.626 176.021 174.900 -0.842 0.000 1.189 267 G CA 1.371 46.202 45.100 -0.448 0.000 0.777 267 G HN 0.623 nan 8.290 nan 0.000 0.602 268 G N 0.655 108.930 108.800 -0.876 0.000 2.422 268 G HA2 0.107 4.225 3.960 0.264 0.000 0.218 268 G HA3 0.107 4.225 3.960 0.264 0.000 0.218 268 G C 1.963 176.791 174.900 -0.120 0.000 1.146 268 G CA 1.447 46.301 45.100 -0.410 0.000 0.769 268 G HN 0.786 nan 8.290 nan 0.000 0.547 269 A N 0.637 123.398 122.820 -0.097 0.000 2.067 269 A HA 0.531 5.010 4.320 0.264 0.000 0.217 269 A C 2.658 180.265 177.584 0.039 0.000 1.156 269 A CA 1.622 53.671 52.037 0.021 0.000 0.683 269 A CB -0.357 18.637 19.000 -0.009 0.000 0.808 269 A HN 0.577 nan 8.150 nan 0.000 0.455 270 A N -0.120 122.668 122.820 -0.053 0.000 1.872 270 A HA 0.026 4.504 4.320 0.264 0.000 0.214 270 A C 2.046 179.613 177.584 -0.029 0.000 1.187 270 A CA 1.508 53.515 52.037 -0.050 0.000 0.614 270 A CB -0.657 18.301 19.000 -0.070 0.000 0.826 270 A HN 0.654 nan 8.150 nan 0.000 0.442 271 L N -0.962 120.248 121.223 -0.021 0.000 2.081 271 L HA -0.171 4.327 4.340 0.264 0.000 0.212 271 L C 2.200 179.106 176.870 0.059 0.000 1.080 271 L CA 2.481 57.339 54.840 0.029 0.000 0.754 271 L CB -0.689 41.415 42.059 0.075 0.000 0.893 271 L HN 0.505 nan 8.230 nan 0.000 0.433 272 F N -0.830 119.103 119.950 -0.029 0.000 2.113 272 F HA -0.168 4.517 4.527 0.263 0.000 0.297 272 F C 2.033 177.824 175.800 -0.014 0.000 1.103 272 F CA 1.576 59.566 58.000 -0.016 0.000 1.248 272 F CB -0.236 38.752 39.000 -0.020 0.000 0.999 272 F HN 0.009 nan 8.300 nan 0.000 0.475 273 L N 0.230 121.221 121.223 -0.387 0.000 2.191 273 L HA -0.166 4.332 4.340 0.264 0.000 0.212 273 L C 1.844 178.515 176.870 -0.331 0.000 1.103 273 L CA 0.954 55.511 54.840 -0.472 0.000 0.769 273 L CB -0.370 41.598 42.059 -0.151 0.000 0.908 273 L HN 0.287 nan 8.230 nan 0.000 0.438 274 L N -1.381 119.718 121.223 -0.206 0.000 2.592 274 L HA 0.087 4.585 4.340 0.264 0.000 0.227 274 L C 1.119 177.916 176.870 -0.122 0.000 1.127 274 L CA -0.261 54.504 54.840 -0.126 0.000 0.884 274 L CB -0.029 41.993 42.059 -0.061 0.000 1.065 274 L HN 0.174 nan 8.230 nan 0.000 0.457 275 S N -1.693 113.900 115.700 -0.177 0.000 2.651 275 S HA 0.424 5.053 4.470 0.264 0.000 0.291 275 S C -1.885 172.640 174.600 -0.125 0.000 1.141 275 S CA -1.336 56.796 58.200 -0.112 0.000 1.027 275 S CB 1.551 64.718 63.200 -0.055 0.000 1.043 275 S HN -0.206 nan 8.310 nan 0.000 0.530 276 P HA -0.090 nan 4.420 nan 0.000 0.219 276 P C 1.294 178.578 177.300 -0.026 0.000 1.144 276 P CA 0.995 64.073 63.100 -0.036 0.000 0.806 276 P CB -0.066 31.630 31.700 -0.006 0.000 0.771 277 L N -1.698 119.522 121.223 -0.005 0.000 2.265 277 L HA -0.118 4.381 4.340 0.264 0.000 0.215 277 L C 1.713 178.626 176.870 0.073 0.000 1.117 277 L CA 1.164 56.065 54.840 0.101 0.000 0.782 277 L CB -0.599 41.633 42.059 0.287 0.000 0.914 277 L HN -0.017 nan 8.230 nan 0.000 0.441 278 A N -0.142 122.552 122.820 -0.209 0.000 2.610 278 A HA 0.099 4.577 4.320 0.264 0.000 0.286 278 A C 1.848 179.347 177.584 -0.141 0.000 1.306 278 A CA -0.474 51.367 52.037 -0.325 0.000 0.942 278 A CB -0.366 18.104 19.000 -0.883 0.000 1.112 278 A HN 0.418 nan 8.150 nan 0.000 0.527 279 R N -1.222 119.242 120.500 -0.060 0.000 2.285 279 R HA 0.107 4.606 4.340 0.264 0.000 0.213 279 R C 1.062 177.356 176.300 -0.009 0.000 1.068 279 R CA 1.371 57.451 56.100 -0.034 0.000 1.004 279 R CB -0.158 30.132 30.300 -0.015 0.000 0.873 279 R HN 0.286 nan 8.270 nan 0.000 0.467 280 A N 1.024 123.849 122.820 0.010 0.000 2.430 280 A HA 0.304 4.783 4.320 0.264 0.000 0.243 280 A C 0.106 177.708 177.584 0.030 0.000 1.254 280 A CA -0.377 51.675 52.037 0.025 0.000 0.914 280 A CB 0.718 19.741 19.000 0.039 0.000 0.998 280 A HN 0.091 nan 8.150 nan 0.000 0.515 281 V N 0.775 120.696 119.914 0.012 0.000 2.350 281 V HA 0.605 4.883 4.120 0.264 0.000 0.276 281 V C 0.014 176.109 176.094 0.001 0.000 1.028 281 V CA -0.094 62.217 62.300 0.018 0.000 0.860 281 V CB 0.905 32.734 31.823 0.010 0.000 0.990 281 V HN 0.271 nan 8.190 nan 0.000 0.453 282 S N 2.958 118.671 115.700 0.023 0.000 2.543 282 S HA 0.661 5.289 4.470 0.264 0.000 0.271 282 S C 0.430 175.054 174.600 0.041 0.000 1.148 282 S CA 0.408 58.625 58.200 0.028 0.000 0.914 282 S CB 1.586 64.807 63.200 0.036 0.000 1.096 282 S HN 1.776 nan 8.310 nan 0.000 0.471 283 G N 1.391 110.217 108.800 0.043 0.000 2.136 283 G HA2 -0.195 3.923 3.960 0.264 0.000 0.242 283 G HA3 -0.195 3.923 3.960 0.264 0.000 0.242 283 G C 0.208 175.123 174.900 0.026 0.000 0.989 283 G CA 0.235 45.364 45.100 0.049 0.000 0.682 283 G HN 1.760 nan 8.290 nan 0.000 0.522 284 V N -1.996 117.924 119.914 0.010 0.000 2.863 284 V HA 0.889 5.168 4.120 0.264 0.000 0.307 284 V C 0.360 176.413 176.094 -0.068 0.000 1.061 284 V CA 0.039 62.328 62.300 -0.018 0.000 1.024 284 V CB 1.837 33.656 31.823 -0.006 0.000 1.049 284 V HN 0.378 nan 8.190 nan 0.000 0.471 285 T N 5.949 120.424 114.554 -0.131 0.000 2.770 285 T HA 0.516 5.024 4.350 0.264 0.000 0.297 285 T C -0.554 173.933 174.700 -0.354 0.000 0.997 285 T CA -0.040 61.900 62.100 -0.267 0.000 0.949 285 T CB 0.779 69.435 68.868 -0.354 0.000 0.941 285 T HN 0.786 nan 8.240 nan 0.000 0.457 286 L N 5.414 126.458 121.223 -0.298 0.000 2.255 286 L HA 0.436 4.934 4.340 0.264 0.000 0.289 286 L C -1.085 175.586 176.870 -0.331 0.000 1.046 286 L CA -0.743 53.950 54.840 -0.244 0.000 0.816 286 L CB -0.176 41.835 42.059 -0.080 0.000 1.197 286 L HN 0.538 nan 8.230 nan 0.000 0.427 287 Y N 4.751 124.920 120.300 -0.218 0.000 2.587 287 Y HA 0.259 4.973 4.550 0.274 0.000 0.344 287 Y C 0.450 176.279 175.900 -0.119 0.000 1.061 287 Y CA -0.148 57.806 58.100 -0.243 0.000 1.370 287 Y CB 0.407 38.508 38.460 -0.598 0.000 1.163 287 Y HN 0.292 nan 8.280 nan 0.000 0.527 288 V N 4.660 124.605 119.914 0.052 0.000 2.220 288 V HA 0.183 4.461 4.120 0.264 0.000 0.265 288 V C -0.216 175.930 176.094 0.087 0.000 1.078 288 V CA -0.400 61.925 62.300 0.042 0.000 0.872 288 V CB 0.283 32.085 31.823 -0.036 0.000 1.121 288 V HN 0.888 nan 8.190 nan 0.000 0.460 289 D N 1.369 121.853 120.400 0.140 0.000 2.640 289 D HA 0.056 4.854 4.640 0.264 0.000 0.282 289 D C 0.462 176.844 176.300 0.138 0.000 1.558 289 D CA -0.438 53.660 54.000 0.164 0.000 0.820 289 D CB -0.280 40.654 40.800 0.224 0.000 1.243 289 D HN 0.250 nan 8.370 nan 0.000 0.456 290 N N 0.599 119.365 118.700 0.111 0.000 2.753 290 N HA -0.157 4.741 4.740 0.264 0.000 0.251 290 N C 1.240 176.775 175.510 0.042 0.000 1.097 290 N CA 1.935 55.027 53.050 0.071 0.000 0.786 290 N CB -1.438 37.085 38.487 0.060 0.000 1.137 290 N HN 0.811 nan 8.380 nan 0.000 0.566 291 G N -1.295 107.557 108.800 0.087 0.000 2.176 291 G HA2 -0.345 3.773 3.960 0.264 0.000 0.232 291 G HA3 -0.345 3.773 3.960 0.264 0.000 0.232 291 G C 0.834 175.633 174.900 -0.168 0.000 0.986 291 G CA 0.492 45.586 45.100 -0.011 0.000 0.643 291 G HN 0.432 nan 8.290 nan 0.000 0.522 292 L N 1.720 122.921 121.223 -0.036 0.000 2.079 292 L HA -0.050 4.449 4.340 0.264 0.000 0.210 292 L C 2.862 179.625 176.870 -0.178 0.000 1.081 292 L CA 2.968 57.759 54.840 -0.081 0.000 0.752 292 L CB -0.449 41.623 42.059 0.022 0.000 0.896 292 L HN 0.642 nan 8.230 nan 0.000 0.433 293 H N -0.712 118.217 119.070 -0.236 0.000 2.460 293 H HA -0.004 4.712 4.556 0.266 0.000 0.297 293 H C 1.119 176.261 175.328 -0.310 0.000 1.103 293 H CA 0.747 56.537 56.048 -0.430 0.000 1.292 293 H CB -1.068 28.043 29.762 -1.085 0.000 1.376 293 H HN 0.456 nan 8.280 nan 0.000 0.531 297 Q N -0.424 119.359 119.800 -0.027 0.000 2.575 297 Q HA 0.753 5.252 4.340 0.264 0.000 0.290 297 Q C -1.179 174.808 176.000 -0.021 0.000 0.963 297 Q CA -0.622 55.176 55.803 -0.008 0.000 0.783 297 Q CB 1.434 30.166 28.738 -0.011 0.000 1.467 297 Q HN 0.662 nan 8.270 nan 0.000 0.402 298 A N 1.133 123.958 122.820 0.008 0.000 2.320 298 A HA 0.452 4.930 4.320 0.264 0.000 0.287 298 A C 0.886 178.442 177.584 -0.046 0.000 1.181 298 A CA -0.135 51.882 52.037 -0.034 0.000 0.831 298 A CB 0.639 19.675 19.000 0.059 0.000 1.102 298 A HN 1.145 nan 8.150 nan 0.000 0.513 299 V N -0.108 119.754 119.914 -0.086 0.000 3.380 299 V HA -0.023 4.255 4.120 0.264 0.000 0.268 299 V C 1.037 177.102 176.094 -0.049 0.000 1.168 299 V CA 2.170 64.430 62.300 -0.066 0.000 1.156 299 V CB -0.447 31.326 31.823 -0.083 0.000 0.785 299 V HN 0.734 nan 8.190 nan 0.000 0.487 300 D N 0.738 121.109 120.400 -0.049 0.000 2.289 300 D HA 0.068 4.866 4.640 0.264 0.000 0.207 300 D C 1.381 177.689 176.300 0.013 0.000 0.966 300 D CA 0.903 54.891 54.000 -0.020 0.000 0.868 300 D CB 0.095 40.884 40.800 -0.018 0.000 0.943 300 D HN 0.550 nan 8.370 nan 0.000 0.514 301 S N 0.408 116.120 115.700 0.021 0.000 2.593 301 S HA -0.081 4.547 4.470 0.264 0.000 0.300 301 S C 1.325 175.936 174.600 0.019 0.000 1.267 301 S CA -0.138 58.080 58.200 0.030 0.000 1.065 301 S CB 0.404 63.620 63.200 0.026 0.000 0.807 301 S HN 0.128 nan 8.310 nan 0.000 0.499 302 R N 2.618 123.131 120.500 0.020 0.000 2.377 302 R HA -0.011 4.487 4.340 0.264 0.000 0.207 302 R C 0.745 177.050 176.300 0.009 0.000 1.075 302 R CA 0.349 56.457 56.100 0.013 0.000 1.035 302 R CB -0.360 29.947 30.300 0.011 0.000 0.857 302 R HN 0.469 nan 8.270 nan 0.000 0.475 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 306 P CB 0.000 31.698 31.700 -0.003 0.000 0.726