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 2p90_1_A DATA FIRST_RESID 6 DATA SEQUENCE DRMYELEYPS PEVSGQTAGG PTLIVALQGY ADAGHAVESS SSHLMDALDH DATA SEQUENCE RLIASFNNDE LIDYRSRRPV VVIEHNEVTS MDELNLGLHV VRDNDNKPFL DATA SEQUENCE MLSGPEPDLR WGDFSNAVVD LVEKFGVENT ICLYAAPMTV PHTRPTVVTA DATA SEQUENCE HGNSTDRLKD QVSLDTRMTV PGSASLMLEK LLKDKGKNVS GYTVHVPHYV DATA SEQUENCE SASPYPAATL KLLQSIADSA DLNLPLLALE RDAEKVHRQL MEQTEESSEI DATA SEQUENCE QRVVGALEQQ YDSELERYR 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.077 176.300 -0.372 0.000 2.045 6 D CA 0.000 53.829 54.000 -0.285 0.000 0.868 6 D CB 0.000 40.727 40.800 -0.121 0.000 0.688 7 R N 0.376 120.787 120.500 -0.149 0.000 2.285 7 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 7 R C 1.270 177.549 176.300 -0.035 0.000 1.068 7 R CA 0.744 56.788 56.100 -0.093 0.000 1.004 7 R CB -0.041 30.247 30.300 -0.019 0.000 0.873 7 R HN 0.298 nan 8.270 nan 0.000 0.467 8 M N -0.299 119.318 119.600 0.028 0.000 2.319 8 M HA -0.053 4.426 4.480 -0.000 0.000 0.265 8 M C 0.169 176.580 176.300 0.185 0.000 1.068 8 M CA 1.045 56.500 55.300 0.258 0.000 1.118 8 M CB -0.429 32.506 32.600 0.558 0.000 1.395 8 M HN 0.024 nan 8.290 nan 0.000 0.435 9 Y N -2.827 117.386 120.300 -0.145 0.000 2.638 9 Y HA 0.727 5.277 4.550 -0.000 0.000 0.335 9 Y C -1.067 174.698 175.900 -0.225 0.000 1.155 9 Y CA -1.945 55.913 58.100 -0.404 0.000 1.046 9 Y CB 0.956 38.747 38.460 -1.115 0.000 1.303 9 Y HN -0.141 nan 8.280 nan 0.000 0.460 10 E N 1.577 121.763 120.200 -0.024 0.000 2.191 10 E HA 0.436 4.786 4.350 -0.000 0.000 0.263 10 E C -1.791 174.878 176.600 0.114 0.000 0.881 10 E CA -0.731 55.667 56.400 -0.003 0.000 0.757 10 E CB 1.339 31.033 29.700 -0.011 0.000 1.147 10 E HN 0.705 nan 8.360 nan 0.000 0.414 11 L N 3.577 124.893 121.223 0.155 0.000 2.462 11 L HA 0.200 4.540 4.340 -0.000 0.000 0.272 11 L C 0.311 177.256 176.870 0.126 0.000 1.166 11 L CA 0.197 55.136 54.840 0.166 0.000 0.880 11 L CB 0.560 42.737 42.059 0.197 0.000 1.142 11 L HN 0.571 nan 8.230 nan 0.000 0.473 12 E N 2.894 123.155 120.200 0.102 0.000 2.392 12 E HA 0.118 4.468 4.350 -0.000 0.000 0.264 12 E C -1.545 175.155 176.600 0.166 0.000 1.024 12 E CA 0.406 56.863 56.400 0.095 0.000 0.903 12 E CB 0.360 30.078 29.700 0.029 0.000 0.963 12 E HN 0.337 nan 8.360 nan 0.000 0.432 13 Y N 4.175 124.484 120.300 0.014 0.000 2.421 13 Y HA 0.416 4.966 4.550 -0.000 0.000 0.339 13 Y C -2.074 173.831 175.900 0.009 0.000 0.996 13 Y CA -2.052 56.057 58.100 0.014 0.000 1.046 13 Y CB 1.151 39.618 38.460 0.012 0.000 1.226 13 Y HN 0.569 nan 8.280 nan 0.000 0.445 14 P HA 0.156 nan 4.420 nan 0.000 0.272 14 P C -0.727 176.394 177.300 -0.298 0.000 1.240 14 P CA -0.407 62.204 63.100 -0.815 0.000 0.791 14 P CB 1.170 32.501 31.700 -0.615 0.000 0.978 15 S N 1.560 117.130 115.700 -0.218 0.000 2.505 15 S HA 0.274 4.743 4.470 -0.000 0.000 0.276 15 S C -1.802 172.779 174.600 -0.032 0.000 1.274 15 S CA -1.141 57.041 58.200 -0.030 0.000 1.053 15 S CB -0.573 62.661 63.200 0.057 0.000 0.919 15 S HN 0.296 nan 8.310 nan 0.000 0.490 16 P HA 0.191 nan 4.420 nan 0.000 0.270 16 P C -0.587 176.705 177.300 -0.012 0.000 1.223 16 P CA -0.370 62.709 63.100 -0.035 0.000 0.785 16 P CB 0.381 32.048 31.700 -0.055 0.000 0.923 17 E N 0.543 120.729 120.200 -0.023 0.000 2.299 17 E HA 0.110 4.459 4.350 -0.000 0.000 0.272 17 E C 0.243 176.837 176.600 -0.009 0.000 1.043 17 E CA 0.092 56.487 56.400 -0.007 0.000 0.895 17 E CB 0.213 29.904 29.700 -0.014 0.000 1.011 17 E HN 0.103 nan 8.360 nan 0.000 0.432 18 V N 3.069 122.998 119.914 0.025 0.000 3.621 18 V HA 0.022 4.142 4.120 -0.000 0.000 0.263 18 V C 0.476 176.589 176.094 0.033 0.000 1.272 18 V CA 0.833 63.147 62.300 0.022 0.000 1.080 18 V CB -0.025 31.861 31.823 0.105 0.000 0.816 18 V HN 0.686 nan 8.190 nan 0.000 0.451 19 S N 0.767 116.489 115.700 0.037 0.000 2.564 19 S HA 0.586 5.056 4.470 -0.000 0.000 0.278 19 S C 0.166 174.782 174.600 0.026 0.000 1.333 19 S CA 0.186 58.407 58.200 0.036 0.000 1.048 19 S CB 1.545 64.764 63.200 0.031 0.000 0.900 19 S HN 0.385 nan 8.310 nan 0.000 0.505 20 G N 0.626 109.445 108.800 0.032 0.000 3.013 20 G HA2 0.464 4.423 3.960 -0.000 0.000 0.278 20 G HA3 0.464 4.423 3.960 -0.000 0.000 0.278 20 G C -0.030 174.886 174.900 0.027 0.000 1.353 20 G CA -0.644 44.474 45.100 0.031 0.000 1.043 20 G HN 0.582 nan 8.290 nan 0.000 0.523 21 Q N -0.379 119.437 119.800 0.026 0.000 2.360 21 Q HA 0.110 4.450 4.340 -0.000 0.000 0.202 21 Q C 0.388 176.401 176.000 0.022 0.000 0.915 21 Q CA 0.485 56.301 55.803 0.021 0.000 0.943 21 Q CB 0.430 29.179 28.738 0.019 0.000 1.064 21 Q HN 0.473 nan 8.270 nan 0.000 0.511 22 T N 0.525 115.095 114.554 0.027 0.000 2.771 22 T HA 0.624 4.973 4.350 -0.000 0.000 0.281 22 T C -0.021 174.695 174.700 0.027 0.000 0.982 22 T CA -0.586 61.530 62.100 0.027 0.000 0.978 22 T CB 1.856 70.743 68.868 0.031 0.000 0.930 22 T HN 0.149 nan 8.240 nan 0.000 0.447 23 A N 2.505 125.339 122.820 0.023 0.000 2.483 23 A HA 0.669 4.989 4.320 -0.000 0.000 0.238 23 A C 1.084 178.684 177.584 0.025 0.000 1.070 23 A CA 0.400 52.450 52.037 0.022 0.000 0.770 23 A CB -0.796 18.215 19.000 0.018 0.000 1.008 23 A HN 1.912 nan 8.150 nan 0.000 0.497 24 G N 0.035 108.850 108.800 0.026 0.000 2.721 24 G HA2 0.394 4.354 3.960 -0.000 0.000 0.686 24 G HA3 0.394 4.354 3.960 -0.000 0.000 0.686 24 G C 0.336 175.258 174.900 0.037 0.000 1.236 24 G CA -0.077 45.040 45.100 0.028 0.000 0.786 24 G HN 1.962 nan 8.290 nan 0.000 0.616 25 G N 1.403 110.227 108.800 0.041 0.000 2.653 25 G HA2 0.745 4.705 3.960 -0.000 0.000 0.265 25 G HA3 0.745 4.705 3.960 -0.000 0.000 0.265 25 G C -1.564 173.371 174.900 0.058 0.000 1.237 25 G CA -0.184 44.948 45.100 0.054 0.000 0.946 25 G HN 0.778 nan 8.290 nan 0.000 0.522 26 P HA 0.216 nan 4.420 nan 0.000 0.277 26 P C -0.229 177.115 177.300 0.073 0.000 1.240 26 P CA -0.138 63.011 63.100 0.082 0.000 0.798 26 P CB 0.959 32.706 31.700 0.078 0.000 0.979 27 T N 2.148 116.753 114.554 0.085 0.000 2.897 27 T HA 0.318 4.667 4.350 -0.000 0.000 0.294 27 T C 0.015 174.769 174.700 0.090 0.000 1.004 27 T CA -0.041 62.094 62.100 0.058 0.000 1.106 27 T CB 0.182 69.061 68.868 0.018 0.000 0.949 27 T HN 0.263 nan 8.240 nan 0.000 0.520 28 L N 4.353 125.600 121.223 0.040 0.000 2.296 28 L HA 0.616 4.956 4.340 -0.000 0.000 0.286 28 L C -1.291 175.581 176.870 0.005 0.000 1.023 28 L CA -0.584 54.278 54.840 0.035 0.000 0.812 28 L CB 0.659 42.717 42.059 -0.001 0.000 1.223 28 L HN 0.424 nan 8.230 nan 0.000 0.421 29 I N 6.024 126.622 120.570 0.047 0.000 2.321 29 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 29 I C -0.337 175.765 176.117 -0.025 0.000 0.998 29 I CA -0.243 61.054 61.300 -0.005 0.000 1.227 29 I CB 1.662 39.693 38.000 0.051 0.000 1.368 29 I HN 0.269 nan 8.210 nan 0.000 0.466 30 V N 6.049 125.913 119.914 -0.083 0.000 2.370 30 V HA 0.769 4.888 4.120 -0.000 0.000 0.279 30 V C 0.240 176.262 176.094 -0.120 0.000 1.029 30 V CA -0.547 61.698 62.300 -0.092 0.000 0.870 30 V CB 1.315 33.069 31.823 -0.115 0.000 0.984 30 V HN 0.833 nan 8.190 nan 0.000 0.451 31 A N 6.764 129.533 122.820 -0.084 0.000 3.082 31 A HA 0.664 4.984 4.320 -0.000 0.000 0.328 31 A C -0.798 176.746 177.584 -0.067 0.000 1.089 31 A CA -0.357 51.630 52.037 -0.084 0.000 0.802 31 A CB 0.221 19.196 19.000 -0.043 0.000 1.138 31 A HN 0.740 nan 8.150 nan 0.000 0.474 32 L N 1.656 122.822 121.223 -0.094 0.000 2.264 32 L HA 0.450 4.790 4.340 -0.000 0.000 0.289 32 L C 0.470 177.314 176.870 -0.042 0.000 1.044 32 L CA -0.676 54.117 54.840 -0.077 0.000 0.807 32 L CB 1.594 43.584 42.059 -0.116 0.000 1.192 32 L HN 0.832 nan 8.230 nan 0.000 0.425 33 Q N 2.484 122.273 119.800 -0.018 0.000 2.314 33 Q HA 0.504 4.843 4.340 -0.000 0.000 0.258 33 Q C 0.650 176.668 176.000 0.031 0.000 0.954 33 Q CA 0.669 56.482 55.803 0.016 0.000 0.890 33 Q CB 1.333 30.086 28.738 0.025 0.000 1.210 33 Q HN 0.805 nan 8.270 nan 0.000 0.410 34 G N 2.026 110.866 108.800 0.067 0.000 2.370 34 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.174 34 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.174 34 G C -0.167 174.834 174.900 0.169 0.000 1.002 34 G CA 0.180 45.335 45.100 0.090 0.000 0.730 34 G HN 0.662 nan 8.290 nan 0.000 0.497 35 Y N 0.594 120.914 120.300 0.033 0.000 2.740 35 Y HA 0.689 5.239 4.550 -0.000 0.000 0.257 35 Y C 1.079 177.026 175.900 0.078 0.000 1.064 35 Y CA 1.179 59.320 58.100 0.068 0.000 1.351 35 Y CB 0.486 38.998 38.460 0.086 0.000 1.439 35 Y HN 0.652 nan 8.280 nan 0.000 0.488 36 A N 0.888 123.665 122.820 -0.072 0.000 2.586 36 A HA 0.468 4.787 4.320 -0.000 0.000 0.320 36 A C -1.180 176.381 177.584 -0.038 0.000 1.281 36 A CA -0.410 51.523 52.037 -0.173 0.000 0.775 36 A CB -0.149 18.787 19.000 -0.105 0.000 1.122 36 A HN 0.431 nan 8.150 nan 0.000 0.470 37 D N 1.714 122.071 120.400 -0.073 0.000 2.538 37 D HA 0.266 4.906 4.640 -0.000 0.000 0.231 37 D C 0.817 177.030 176.300 -0.147 0.000 1.229 37 D CA 0.219 54.176 54.000 -0.071 0.000 0.828 37 D CB 1.023 41.788 40.800 -0.057 0.000 1.035 37 D HN 0.662 nan 8.370 nan 0.000 0.495 38 A N 0.061 122.810 122.820 -0.119 0.000 2.540 38 A HA 0.403 4.723 4.320 -0.000 0.000 0.239 38 A C 1.648 179.169 177.584 -0.105 0.000 1.061 38 A CA 0.956 52.911 52.037 -0.137 0.000 0.758 38 A CB -0.007 18.932 19.000 -0.102 0.000 0.991 38 A HN 0.413 nan 8.150 nan 0.000 0.502 39 G N 1.614 110.337 108.800 -0.129 0.000 2.175 39 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.265 39 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.265 39 G C 0.426 175.374 174.900 0.080 0.000 0.979 39 G CA 1.173 46.290 45.100 0.028 0.000 0.663 39 G HN 2.147 nan 8.290 nan 0.000 0.533 40 H N -2.211 116.884 119.070 0.040 0.000 2.781 40 H HA -0.225 4.331 4.556 -0.000 0.000 0.301 40 H C 2.043 177.392 175.328 0.034 0.000 1.124 40 H CA 1.533 57.601 56.048 0.032 0.000 1.154 40 H CB -1.511 28.269 29.762 0.029 0.000 1.355 40 H HN 1.212 nan 8.280 nan 0.000 0.385 41 A N -0.169 122.708 122.820 0.096 0.000 2.014 41 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 41 A C 2.356 179.976 177.584 0.060 0.000 1.163 41 A CA 1.376 53.463 52.037 0.083 0.000 0.652 41 A CB -0.107 18.944 19.000 0.086 0.000 0.808 41 A HN 0.276 nan 8.150 nan 0.000 0.449 42 V N 1.418 121.360 119.914 0.047 0.000 2.270 42 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 42 V C 2.700 178.810 176.094 0.026 0.000 1.043 42 V CA 2.089 64.401 62.300 0.020 0.000 1.014 42 V CB -0.785 31.033 31.823 -0.007 0.000 0.645 42 V HN 0.823 nan 8.190 nan 0.000 0.447 43 E N 0.261 120.489 120.200 0.048 0.000 2.106 43 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 43 E C 2.186 178.814 176.600 0.046 0.000 0.984 43 E CA 1.680 58.107 56.400 0.045 0.000 0.806 43 E CB -0.597 29.142 29.700 0.066 0.000 0.750 43 E HN 0.505 nan 8.360 nan 0.000 0.458 44 S N 1.195 116.936 115.700 0.068 0.000 2.423 44 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 44 S C 2.147 176.790 174.600 0.072 0.000 1.014 44 S CA 0.999 59.239 58.200 0.067 0.000 0.965 44 S CB -0.109 63.132 63.200 0.069 0.000 0.785 44 S HN 0.266 nan 8.310 nan 0.000 0.495 45 S N 1.982 117.714 115.700 0.053 0.000 2.348 45 S HA -0.124 4.345 4.470 -0.000 0.000 0.221 45 S C 2.398 177.037 174.600 0.065 0.000 1.033 45 S CA 1.536 59.768 58.200 0.053 0.000 1.010 45 S CB -0.469 62.750 63.200 0.032 0.000 0.891 45 S HN 0.785 nan 8.310 nan 0.000 0.442 46 S N 2.078 117.796 115.700 0.030 0.000 2.368 46 S HA -0.100 4.369 4.470 -0.000 0.000 0.224 46 S C 2.079 176.658 174.600 -0.035 0.000 1.029 46 S CA 1.316 59.514 58.200 -0.003 0.000 0.988 46 S CB -0.749 62.433 63.200 -0.031 0.000 0.838 46 S HN 0.609 nan 8.310 nan 0.000 0.462 47 S N 1.541 117.231 115.700 -0.016 0.000 2.406 47 S HA -0.179 4.290 4.470 -0.000 0.000 0.228 47 S C 2.001 176.597 174.600 -0.008 0.000 1.020 47 S CA 0.863 59.041 58.200 -0.037 0.000 0.965 47 S CB -1.088 62.102 63.200 -0.017 0.000 0.798 47 S HN 0.715 nan 8.310 nan 0.000 0.488 48 H N 1.909 120.964 119.070 -0.025 0.000 2.321 48 H HA 0.019 4.575 4.556 -0.000 0.000 0.300 48 H C 2.001 177.327 175.328 -0.003 0.000 1.087 48 H CA 1.920 57.962 56.048 -0.010 0.000 1.319 48 H CB -0.357 29.405 29.762 -0.001 0.000 1.379 48 H HN 0.429 nan 8.280 nan 0.000 0.501 49 L N -0.176 121.092 121.223 0.075 0.000 2.046 49 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 49 L C 2.953 179.791 176.870 -0.053 0.000 1.077 49 L CA 1.210 56.080 54.840 0.051 0.000 0.747 49 L CB -0.373 41.781 42.059 0.158 0.000 0.896 49 L HN 0.244 nan 8.230 nan 0.000 0.432 50 M N -0.055 119.456 119.600 -0.148 0.000 2.159 50 M HA -0.207 4.273 4.480 -0.000 0.000 0.263 50 M C 1.534 177.772 176.300 -0.103 0.000 1.063 50 M CA 1.684 56.801 55.300 -0.305 0.000 1.110 50 M CB -0.230 32.056 32.600 -0.523 0.000 1.374 50 M HN 0.110 nan 8.290 nan 0.000 0.411 51 D N -0.504 119.830 120.400 -0.110 0.000 2.224 51 D HA -0.005 4.634 4.640 -0.000 0.000 0.205 51 D C 1.708 177.956 176.300 -0.087 0.000 0.965 51 D CA 1.393 55.345 54.000 -0.081 0.000 0.852 51 D CB -0.052 40.681 40.800 -0.113 0.000 0.947 51 D HN 0.451 nan 8.370 nan 0.000 0.494 52 A N -0.563 122.178 122.820 -0.131 0.000 2.115 52 A HA 0.277 4.596 4.320 -0.000 0.000 0.211 52 A C 0.844 178.416 177.584 -0.020 0.000 1.169 52 A CA 0.170 52.137 52.037 -0.117 0.000 0.787 52 A CB 0.341 19.209 19.000 -0.220 0.000 0.858 52 A HN 0.109 nan 8.150 nan 0.000 0.474 53 L N 0.334 121.575 121.223 0.030 0.000 2.354 53 L HA 0.359 4.699 4.340 -0.000 0.000 0.264 53 L C -1.211 175.704 176.870 0.075 0.000 1.008 53 L CA -1.187 53.688 54.840 0.059 0.000 0.819 53 L CB 1.737 43.852 42.059 0.094 0.000 1.339 53 L HN 0.084 nan 8.230 nan 0.000 0.420 54 D N 0.885 121.289 120.400 0.006 0.000 2.458 54 D HA 0.229 4.869 4.640 -0.000 0.000 0.243 54 D C -0.642 175.632 176.300 -0.044 0.000 1.146 54 D CA 0.465 54.422 54.000 -0.072 0.000 0.877 54 D CB 0.641 41.400 40.800 -0.070 0.000 1.176 54 D HN 0.539 nan 8.370 nan 0.000 0.461 55 H N -1.189 117.835 119.070 -0.076 0.000 2.961 55 H HA 0.734 5.290 4.556 -0.000 0.000 0.371 55 H C -0.992 174.332 175.328 -0.006 0.000 1.190 55 H CA -1.168 54.831 56.048 -0.082 0.000 1.138 55 H CB 1.405 31.086 29.762 -0.136 0.000 1.816 55 H HN 0.153 nan 8.280 nan 0.000 0.551 56 R N 1.264 121.838 120.500 0.124 0.000 2.564 56 R HA 0.327 4.667 4.340 -0.000 0.000 0.284 56 R C -1.466 174.881 176.300 0.080 0.000 1.031 56 R CA -1.120 55.022 56.100 0.069 0.000 0.904 56 R CB 2.361 32.641 30.300 -0.034 0.000 1.199 56 R HN 0.585 nan 8.270 nan 0.000 0.443 57 L N 4.161 125.397 121.223 0.023 0.000 2.418 57 L HA 0.202 4.542 4.340 -0.000 0.000 0.274 57 L C 0.307 177.072 176.870 -0.174 0.000 1.135 57 L CA 0.764 55.468 54.840 -0.227 0.000 0.870 57 L CB 0.388 42.348 42.059 -0.165 0.000 1.154 57 L HN 0.780 nan 8.230 nan 0.000 0.462 58 I N 4.096 124.522 120.570 -0.240 0.000 2.810 58 I HA 0.296 4.465 4.170 -0.000 0.000 0.262 58 I C 0.610 176.670 176.117 -0.094 0.000 1.131 58 I CA 0.541 61.741 61.300 -0.166 0.000 1.453 58 I CB 0.070 37.875 38.000 -0.324 0.000 1.161 58 I HN 0.723 nan 8.210 nan 0.000 0.444 59 A N 0.188 122.919 122.820 -0.149 0.000 2.540 59 A HA 0.655 4.975 4.320 -0.000 0.000 0.297 59 A C -0.834 176.687 177.584 -0.104 0.000 1.056 59 A CA -0.454 51.517 52.037 -0.110 0.000 0.700 59 A CB 1.128 20.003 19.000 -0.209 0.000 1.280 59 A HN 0.048 nan 8.150 nan 0.000 0.398 60 S N 1.099 116.768 115.700 -0.052 0.000 2.454 60 S HA 0.774 5.244 4.470 -0.000 0.000 0.306 60 S C -0.574 174.034 174.600 0.014 0.000 1.100 60 S CA -0.454 57.767 58.200 0.036 0.000 1.087 60 S CB 0.694 63.930 63.200 0.061 0.000 1.019 60 S HN 0.439 nan 8.310 nan 0.000 0.480 61 F N 2.195 122.238 119.950 0.155 0.000 2.382 61 F HA 0.302 4.829 4.527 -0.000 0.000 0.331 61 F C 1.195 177.079 175.800 0.140 0.000 1.121 61 F CA -0.537 57.584 58.000 0.201 0.000 1.183 61 F CB 0.634 39.770 39.000 0.227 0.000 1.207 61 F HN 0.501 nan 8.300 nan 0.000 0.555 62 N N 2.608 121.474 118.700 0.276 0.000 2.415 62 N HA 0.017 4.757 4.740 -0.000 0.000 0.250 62 N C 0.575 176.192 175.510 0.178 0.000 1.127 62 N CA 0.090 53.250 53.050 0.183 0.000 0.945 62 N CB -0.036 38.530 38.487 0.131 0.000 1.196 62 N HN 0.450 nan 8.380 nan 0.000 0.499 63 N N 2.508 121.302 118.700 0.157 0.000 2.272 63 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 63 N C 0.445 176.018 175.510 0.105 0.000 1.014 63 N CA 0.927 54.031 53.050 0.090 0.000 0.870 63 N CB 0.076 38.617 38.487 0.090 0.000 0.975 63 N HN 0.574 nan 8.380 nan 0.000 0.433 64 D N 0.610 121.142 120.400 0.220 0.000 2.178 64 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 64 D C 1.570 177.958 176.300 0.148 0.000 0.980 64 D CA 0.783 54.929 54.000 0.243 0.000 0.842 64 D CB -0.001 40.910 40.800 0.184 0.000 0.948 64 D HN 0.293 nan 8.370 nan 0.000 0.472 65 E N -0.424 119.848 120.200 0.120 0.000 2.216 65 E HA 0.024 4.374 4.350 -0.000 0.000 0.192 65 E C 1.924 178.572 176.600 0.081 0.000 0.988 65 E CA 0.364 56.826 56.400 0.104 0.000 0.834 65 E CB 0.337 30.114 29.700 0.128 0.000 0.772 65 E HN 0.367 nan 8.360 nan 0.000 0.479 66 L N -0.191 121.060 121.223 0.046 0.000 2.672 66 L HA 0.198 4.537 4.340 -0.000 0.000 0.236 66 L C 0.326 177.140 176.870 -0.092 0.000 1.092 66 L CA 0.009 54.843 54.840 -0.010 0.000 0.887 66 L CB 0.890 42.934 42.059 -0.024 0.000 1.168 66 L HN -0.076 nan 8.230 nan 0.000 0.502 67 I N 0.212 120.680 120.570 -0.171 0.000 2.465 67 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 67 I C -0.782 175.153 176.117 -0.302 0.000 1.014 67 I CA -0.371 60.729 61.300 -0.335 0.000 1.093 67 I CB 1.831 39.434 38.000 -0.662 0.000 1.267 67 I HN -0.111 nan 8.210 nan 0.000 0.431 68 D N 5.700 125.989 120.400 -0.185 0.000 2.411 68 D HA 0.117 4.757 4.640 -0.000 0.000 0.225 68 D C 0.541 176.810 176.300 -0.052 0.000 1.156 68 D CA -0.131 53.832 54.000 -0.062 0.000 0.874 68 D CB 0.575 41.359 40.800 -0.027 0.000 1.034 68 D HN 0.327 nan 8.370 nan 0.000 0.502 69 Y N 2.551 122.861 120.300 0.015 0.000 2.242 69 Y HA -0.044 4.506 4.550 -0.000 0.000 0.291 69 Y C 2.468 178.377 175.900 0.016 0.000 1.137 69 Y CA 0.795 58.906 58.100 0.017 0.000 1.181 69 Y CB 0.100 38.571 38.460 0.018 0.000 0.989 69 Y HN 0.302 nan 8.280 nan 0.000 0.527 70 R N -0.214 120.388 120.500 0.171 0.000 2.193 70 R HA -0.127 4.213 4.340 -0.000 0.000 0.229 70 R C 2.291 178.631 176.300 0.066 0.000 1.110 70 R CA 1.438 57.596 56.100 0.096 0.000 0.988 70 R CB -0.355 29.987 30.300 0.069 0.000 0.871 70 R HN 0.398 nan 8.270 nan 0.000 0.458 71 S N -0.142 115.589 115.700 0.052 0.000 2.458 71 S HA 0.058 4.528 4.470 -0.000 0.000 0.223 71 S C 1.785 176.404 174.600 0.031 0.000 1.019 71 S CA 0.054 58.273 58.200 0.032 0.000 0.937 71 S CB 0.209 63.421 63.200 0.020 0.000 0.788 71 S HN 0.136 nan 8.310 nan 0.000 0.511 72 R N 1.264 121.782 120.500 0.029 0.000 2.128 72 R HA 0.258 4.597 4.340 -0.000 0.000 0.211 72 R C 0.194 176.528 176.300 0.057 0.000 1.067 72 R CA 0.245 56.361 56.100 0.027 0.000 1.010 72 R CB -0.688 29.602 30.300 -0.016 0.000 0.922 72 R HN 0.453 nan 8.270 nan 0.000 0.457 73 R N 1.500 122.055 120.500 0.091 0.000 3.022 73 R HA -0.099 4.241 4.340 -0.000 0.000 0.248 73 R C -2.092 174.258 176.300 0.084 0.000 0.874 73 R CA 0.122 56.278 56.100 0.094 0.000 0.626 73 R CB -1.927 28.412 30.300 0.064 0.000 1.255 73 R HN 0.278 nan 8.270 nan 0.000 0.496 74 P HA 0.027 nan 4.420 nan 0.000 0.264 74 P C 0.509 177.849 177.300 0.066 0.000 1.193 74 P CA -0.058 63.095 63.100 0.089 0.000 0.763 74 P CB 0.665 32.439 31.700 0.124 0.000 0.810 75 V N 4.574 124.517 119.914 0.048 0.000 2.694 75 V HA -0.039 4.080 4.120 -0.000 0.000 0.306 75 V C 0.793 176.906 176.094 0.031 0.000 1.054 75 V CA 0.385 62.706 62.300 0.034 0.000 1.161 75 V CB 0.776 32.614 31.823 0.025 0.000 0.916 75 V HN 0.278 nan 8.190 nan 0.000 0.490 76 V N 5.917 125.845 119.914 0.024 0.000 2.513 76 V HA 0.393 4.513 4.120 -0.000 0.000 0.299 76 V C -0.113 175.988 176.094 0.011 0.000 1.035 76 V CA -0.614 61.698 62.300 0.019 0.000 0.889 76 V CB 2.013 33.846 31.823 0.016 0.000 0.988 76 V HN 0.578 nan 8.190 nan 0.000 0.440 77 V N 6.386 126.305 119.914 0.009 0.000 2.350 77 V HA 0.450 4.569 4.120 -0.000 0.000 0.276 77 V C -0.100 175.993 176.094 -0.003 0.000 1.028 77 V CA -0.264 62.036 62.300 0.000 0.000 0.860 77 V CB 1.256 33.079 31.823 0.000 0.000 0.990 77 V HN 0.649 nan 8.190 nan 0.000 0.453 78 I N 5.997 126.560 120.570 -0.011 0.000 2.321 78 I HA 0.519 4.689 4.170 -0.000 0.000 0.291 78 I C 0.135 176.225 176.117 -0.044 0.000 0.998 78 I CA 0.044 61.335 61.300 -0.015 0.000 1.227 78 I CB 1.100 39.093 38.000 -0.011 0.000 1.368 78 I HN 0.822 nan 8.210 nan 0.000 0.466 79 E N 4.523 124.690 120.200 -0.055 0.000 2.392 79 E HA 0.401 4.751 4.350 -0.000 0.000 0.279 79 E C -0.815 175.716 176.600 -0.114 0.000 0.964 79 E CA -0.898 55.407 56.400 -0.158 0.000 0.777 79 E CB 1.126 30.665 29.700 -0.269 0.000 1.249 79 E HN 0.683 nan 8.360 nan 0.000 0.449 80 H N 1.037 120.109 119.070 0.004 0.000 2.826 80 H HA -0.170 4.385 4.556 -0.000 0.000 0.306 80 H C -0.756 174.574 175.328 0.004 0.000 1.235 80 H CA 0.646 56.696 56.048 0.004 0.000 1.150 80 H CB -2.019 27.745 29.762 0.004 0.000 1.409 80 H HN 0.834 nan 8.280 nan 0.000 0.420 81 N N -0.370 118.366 118.700 0.060 0.000 2.707 81 N HA -0.215 4.525 4.740 -0.000 0.000 0.253 81 N C -0.295 175.240 175.510 0.042 0.000 0.998 81 N CA 1.612 54.685 53.050 0.038 0.000 0.751 81 N CB -0.236 38.273 38.487 0.035 0.000 0.920 81 N HN 0.784 nan 8.380 nan 0.000 0.539 82 E N -1.204 119.023 120.200 0.044 0.000 2.356 82 E HA 0.514 4.864 4.350 -0.000 0.000 0.275 82 E C -1.121 175.495 176.600 0.027 0.000 0.904 82 E CA -0.852 55.572 56.400 0.040 0.000 0.757 82 E CB 1.599 31.334 29.700 0.059 0.000 1.232 82 E HN -0.009 nan 8.360 nan 0.000 0.442 83 V N 3.953 123.880 119.914 0.021 0.000 2.415 83 V HA 0.119 4.238 4.120 -0.000 0.000 0.267 83 V C 1.036 177.144 176.094 0.022 0.000 1.042 83 V CA 0.854 63.164 62.300 0.017 0.000 1.000 83 V CB 0.481 32.311 31.823 0.012 0.000 1.015 83 V HN 0.964 nan 8.190 nan 0.000 0.478 84 T N 0.536 115.104 114.554 0.023 0.000 3.039 84 T HA 0.139 4.488 4.350 -0.000 0.000 0.250 84 T C 0.768 175.483 174.700 0.025 0.000 1.052 84 T CA 0.274 62.392 62.100 0.030 0.000 1.125 84 T CB 0.417 69.307 68.868 0.037 0.000 0.908 84 T HN 0.512 nan 8.240 nan 0.000 0.473 85 S N 0.117 115.830 115.700 0.021 0.000 2.572 85 S HA 0.684 5.154 4.470 -0.000 0.000 0.274 85 S C -1.583 173.031 174.600 0.023 0.000 1.150 85 S CA -0.848 57.365 58.200 0.022 0.000 0.944 85 S CB 1.562 64.774 63.200 0.020 0.000 1.071 85 S HN 0.459 nan 8.310 nan 0.000 0.479 86 M N 3.713 123.330 119.600 0.028 0.000 2.263 86 M HA 0.404 4.883 4.480 -0.000 0.000 0.295 86 M C -1.292 175.035 176.300 0.044 0.000 1.028 86 M CA -0.596 54.725 55.300 0.034 0.000 0.921 86 M CB 1.484 34.102 32.600 0.031 0.000 1.601 86 M HN 0.654 nan 8.290 nan 0.000 0.440 87 D N 3.045 123.474 120.400 0.048 0.000 2.487 87 D HA -0.047 4.593 4.640 -0.000 0.000 0.243 87 D C 0.461 176.805 176.300 0.073 0.000 1.154 87 D CA 0.886 54.918 54.000 0.054 0.000 0.876 87 D CB 0.916 41.746 40.800 0.050 0.000 1.161 87 D HN 0.750 nan 8.370 nan 0.000 0.478 88 E N 3.154 123.397 120.200 0.073 0.000 2.435 88 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 88 E C 0.719 177.378 176.600 0.098 0.000 1.029 88 E CA -0.191 56.262 56.400 0.090 0.000 0.865 88 E CB -0.020 29.729 29.700 0.081 0.000 0.833 88 E HN 0.559 nan 8.360 nan 0.000 0.510 89 L N 2.094 123.364 121.223 0.078 0.000 3.854 89 L HA -0.255 4.085 4.340 -0.000 0.000 0.460 89 L C -0.149 176.761 176.870 0.067 0.000 1.228 89 L CA -0.129 54.747 54.840 0.060 0.000 0.760 89 L CB -1.629 40.458 42.059 0.047 0.000 1.597 89 L HN 0.260 nan 8.230 nan 0.000 0.852 90 N N 1.130 119.880 118.700 0.083 0.000 2.483 90 N HA 0.293 5.032 4.740 -0.000 0.000 0.264 90 N C -0.409 175.170 175.510 0.114 0.000 1.197 90 N CA -0.185 52.930 53.050 0.110 0.000 0.927 90 N CB 0.728 39.290 38.487 0.124 0.000 1.065 90 N HN 0.295 nan 8.380 nan 0.000 0.461 91 L N 3.560 124.871 121.223 0.146 0.000 2.294 91 L HA 0.735 5.075 4.340 -0.000 0.000 0.283 91 L C -0.068 176.979 176.870 0.296 0.000 1.015 91 L CA -0.258 54.679 54.840 0.162 0.000 0.831 91 L CB 0.717 42.836 42.059 0.101 0.000 1.217 91 L HN 0.599 nan 8.230 nan 0.000 0.420 92 G N 4.272 113.223 108.800 0.252 0.000 2.620 92 G HA2 0.526 4.486 3.960 -0.000 0.000 0.301 92 G HA3 0.526 4.486 3.960 -0.000 0.000 0.301 92 G C -2.126 172.868 174.900 0.157 0.000 1.347 92 G CA -0.721 44.490 45.100 0.184 0.000 0.971 92 G HN 0.586 nan 8.290 nan 0.000 0.488 93 L N 1.270 122.514 121.223 0.036 0.000 2.264 93 L HA 0.696 5.036 4.340 -0.000 0.000 0.289 93 L C -0.606 176.109 176.870 -0.258 0.000 1.044 93 L CA -0.574 54.244 54.840 -0.037 0.000 0.807 93 L CB 0.523 42.551 42.059 -0.052 0.000 1.192 93 L HN 0.599 nan 8.230 nan 0.000 0.425 94 H N 2.460 121.466 119.070 -0.107 0.000 2.621 94 H HA 0.576 5.132 4.556 -0.000 0.000 0.360 94 H C -0.961 174.232 175.328 -0.225 0.000 1.163 94 H CA -0.551 55.417 56.048 -0.134 0.000 1.194 94 H CB 2.164 31.864 29.762 -0.103 0.000 1.649 94 H HN 0.445 nan 8.280 nan 0.000 0.532 95 V N 4.075 123.923 119.914 -0.109 0.000 2.383 95 V HA 0.429 4.549 4.120 -0.000 0.000 0.275 95 V C -0.885 175.080 176.094 -0.215 0.000 1.036 95 V CA -0.320 61.855 62.300 -0.209 0.000 0.889 95 V CB 0.435 32.138 31.823 -0.199 0.000 0.985 95 V HN 0.532 nan 8.190 nan 0.000 0.459 96 V N 7.842 127.459 119.914 -0.494 0.000 2.628 96 V HA 0.706 4.826 4.120 -0.000 0.000 0.306 96 V C -0.138 175.643 176.094 -0.522 0.000 1.045 96 V CA -0.990 60.960 62.300 -0.584 0.000 0.905 96 V CB 2.019 33.267 31.823 -0.958 0.000 0.997 96 V HN 0.785 nan 8.190 nan 0.000 0.436 97 R N 2.576 122.972 120.500 -0.173 0.000 2.445 97 R HA 0.415 4.754 4.340 -0.000 0.000 0.308 97 R C -0.593 175.795 176.300 0.147 0.000 0.961 97 R CA -0.623 55.478 56.100 0.002 0.000 0.862 97 R CB 1.983 32.281 30.300 -0.004 0.000 1.144 97 R HN 0.993 nan 8.270 nan 0.000 0.447 98 D N 1.023 121.570 120.400 0.246 0.000 2.398 98 D HA -0.016 4.624 4.640 -0.000 0.000 0.264 98 D C 0.433 176.800 176.300 0.112 0.000 1.263 98 D CA -0.367 53.766 54.000 0.222 0.000 1.037 98 D CB 0.523 41.438 40.800 0.191 0.000 1.101 98 D HN 0.150 nan 8.370 nan 0.000 0.551 99 N N -0.665 118.083 118.700 0.080 0.000 2.521 99 N HA -0.036 4.704 4.740 -0.000 0.000 0.188 99 N C -0.137 175.397 175.510 0.039 0.000 1.146 99 N CA 0.344 53.425 53.050 0.051 0.000 0.893 99 N CB 0.001 38.512 38.487 0.040 0.000 0.975 99 N HN 0.380 nan 8.380 nan 0.000 0.451 100 D N -0.383 120.044 120.400 0.045 0.000 2.363 100 D HA 0.051 4.691 4.640 -0.000 0.000 0.214 100 D C 0.211 176.534 176.300 0.039 0.000 1.093 100 D CA -0.083 53.938 54.000 0.035 0.000 0.837 100 D CB -0.018 40.801 40.800 0.032 0.000 0.948 100 D HN 0.191 nan 8.370 nan 0.000 0.507 101 N N 1.026 119.755 118.700 0.049 0.000 2.800 101 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 101 N C -0.049 175.494 175.510 0.055 0.000 1.078 101 N CA 0.301 53.377 53.050 0.044 0.000 0.804 101 N CB -0.656 37.845 38.487 0.024 0.000 1.135 101 N HN 0.232 nan 8.380 nan 0.000 0.565 102 K N 1.803 122.252 120.400 0.082 0.000 2.379 102 K HA 0.224 4.544 4.320 -0.000 0.000 0.284 102 K C -2.345 174.345 176.600 0.151 0.000 1.044 102 K CA -1.122 55.224 56.287 0.098 0.000 0.974 102 K CB 0.812 33.368 32.500 0.095 0.000 0.962 102 K HN 0.011 nan 8.250 nan 0.000 0.474 103 P HA 0.124 nan 4.420 nan 0.000 0.279 103 P C -1.151 176.260 177.300 0.185 0.000 1.239 103 P CA -0.177 62.962 63.100 0.065 0.000 0.789 103 P CB 0.350 32.055 31.700 0.009 0.000 0.933 104 F N 1.093 121.038 119.950 -0.009 0.000 2.650 104 F HA 0.723 5.250 4.527 -0.000 0.000 0.320 104 F C -1.757 174.024 175.800 -0.032 0.000 1.091 104 F CA -1.616 56.373 58.000 -0.017 0.000 0.962 104 F CB 0.659 39.652 39.000 -0.012 0.000 1.363 104 F HN -0.027 nan 8.300 nan 0.000 0.482 105 L N 2.371 123.630 121.223 0.060 0.000 2.334 105 L HA 0.655 4.995 4.340 -0.000 0.000 0.273 105 L C -0.695 176.198 176.870 0.038 0.000 1.013 105 L CA -0.794 54.002 54.840 -0.073 0.000 0.816 105 L CB 1.790 43.800 42.059 -0.081 0.000 1.278 105 L HN 0.880 nan 8.230 nan 0.000 0.431 106 M N 3.691 123.280 119.600 -0.017 0.000 2.267 106 M HA 0.490 4.969 4.480 -0.000 0.000 0.289 106 M C -1.941 174.393 176.300 0.056 0.000 1.043 106 M CA -0.781 54.548 55.300 0.049 0.000 0.928 106 M CB 1.783 34.415 32.600 0.053 0.000 1.613 106 M HN 0.441 nan 8.290 nan 0.000 0.450 107 L N 5.448 126.695 121.223 0.040 0.000 2.265 107 L HA 0.751 5.090 4.340 -0.000 0.000 0.289 107 L C -0.963 175.931 176.870 0.040 0.000 1.033 107 L CA 0.339 55.211 54.840 0.053 0.000 0.814 107 L CB 1.272 43.337 42.059 0.009 0.000 1.203 107 L HN 0.774 nan 8.230 nan 0.000 0.423 108 S N 2.881 118.625 115.700 0.073 0.000 2.588 108 S HA 1.048 5.517 4.470 -0.000 0.000 0.275 108 S C -0.251 174.374 174.600 0.042 0.000 1.130 108 S CA -0.139 58.080 58.200 0.032 0.000 0.855 108 S CB 1.724 64.925 63.200 0.002 0.000 1.116 108 S HN 1.543 nan 8.310 nan 0.000 0.472 109 G N 0.569 109.374 108.800 0.009 0.000 2.298 109 G HA2 0.186 4.146 3.960 -0.000 0.000 0.309 109 G HA3 0.186 4.146 3.960 -0.000 0.000 0.309 109 G C -3.503 171.380 174.900 -0.028 0.000 1.279 109 G CA -0.452 44.652 45.100 0.007 0.000 1.042 109 G HN 0.783 nan 8.290 nan 0.000 0.480 110 P HA 0.241 nan 4.420 nan 0.000 0.271 110 P C -0.101 177.117 177.300 -0.137 0.000 1.220 110 P CA 0.176 63.236 63.100 -0.066 0.000 0.768 110 P CB 0.966 32.626 31.700 -0.068 0.000 0.848 111 E N 5.458 125.586 120.200 -0.120 0.000 2.558 111 E HA 0.017 4.367 4.350 -0.000 0.000 0.255 111 E C -1.915 174.564 176.600 -0.202 0.000 0.968 111 E CA -1.496 54.789 56.400 -0.193 0.000 0.939 111 E CB -0.167 29.475 29.700 -0.096 0.000 0.921 111 E HN 0.293 nan 8.360 nan 0.000 0.477 112 P HA -0.047 nan 4.420 nan 0.000 0.266 112 P C -0.294 177.079 177.300 0.121 0.000 1.195 112 P CA 0.055 63.017 63.100 -0.229 0.000 0.768 112 P CB 0.588 32.003 31.700 -0.474 0.000 0.838 113 D N 1.634 122.056 120.400 0.037 0.000 2.183 113 D HA -0.012 4.628 4.640 -0.000 0.000 0.203 113 D C 0.719 176.996 176.300 -0.037 0.000 0.969 113 D CA 1.279 55.304 54.000 0.042 0.000 0.842 113 D CB 0.277 41.053 40.800 -0.039 0.000 0.957 113 D HN 0.298 nan 8.370 nan 0.000 0.484 114 L N -0.541 120.680 121.223 -0.003 0.000 2.323 114 L HA 0.457 4.797 4.340 -0.000 0.000 0.265 114 L C 0.406 177.325 176.870 0.082 0.000 1.012 114 L CA -0.968 53.846 54.840 -0.045 0.000 0.820 114 L CB 2.056 44.102 42.059 -0.021 0.000 1.334 114 L HN -0.174 nan 8.230 nan 0.000 0.427 115 R N 0.054 120.590 120.500 0.059 0.000 3.423 115 R HA -0.193 4.147 4.340 -0.000 0.000 0.271 115 R C 0.259 176.769 176.300 0.350 0.000 1.093 115 R CA 0.354 56.555 56.100 0.169 0.000 0.730 115 R CB -1.504 28.900 30.300 0.173 0.000 1.190 115 R HN 0.725 nan 8.270 nan 0.000 0.437 116 W N 0.149 121.497 121.300 0.080 0.000 2.342 116 W HA -0.081 4.578 4.660 -0.001 0.000 0.297 116 W C 2.398 179.009 176.519 0.154 0.000 1.213 116 W CA 1.704 59.129 57.345 0.133 0.000 1.251 116 W CB -0.971 28.529 29.460 0.065 0.000 1.136 116 W HN 0.459 nan 8.180 nan 0.000 0.526 117 G N 0.016 109.010 108.800 0.322 0.000 2.453 117 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.215 117 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.215 117 G C 1.292 176.301 174.900 0.182 0.000 1.201 117 G CA 1.435 46.656 45.100 0.203 0.000 0.784 117 G HN 0.121 nan 8.290 nan 0.000 0.545 118 D N 0.094 120.613 120.400 0.200 0.000 2.104 118 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 118 D C 2.018 178.468 176.300 0.250 0.000 0.994 118 D CA 0.687 54.806 54.000 0.199 0.000 0.830 118 D CB -0.455 40.463 40.800 0.195 0.000 0.959 118 D HN 0.249 nan 8.370 nan 0.000 0.452 119 F N 2.116 122.159 119.950 0.155 0.000 2.091 119 F HA -0.265 4.261 4.527 -0.000 0.000 0.299 119 F C 2.494 178.332 175.800 0.063 0.000 1.103 119 F CA 2.163 60.231 58.000 0.114 0.000 1.228 119 F CB -0.486 38.535 39.000 0.036 0.000 0.984 119 F HN -0.015 nan 8.300 nan 0.000 0.477 120 S N 0.078 115.710 115.700 -0.114 0.000 2.387 120 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 120 S C 1.816 176.339 174.600 -0.127 0.000 1.026 120 S CA 0.918 58.973 58.200 -0.241 0.000 0.972 120 S CB -0.850 62.298 63.200 -0.086 0.000 0.814 120 S HN 0.433 nan 8.310 nan 0.000 0.477 121 N N 3.166 121.860 118.700 -0.011 0.000 2.061 121 N HA -0.051 4.689 4.740 -0.000 0.000 0.193 121 N C 1.984 177.518 175.510 0.040 0.000 1.030 121 N CA 1.740 54.804 53.050 0.024 0.000 0.856 121 N CB -1.092 37.433 38.487 0.063 0.000 1.023 121 N HN 0.615 nan 8.380 nan 0.000 0.424 122 A N 0.789 123.663 122.820 0.090 0.000 1.908 122 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 122 A C 2.539 180.158 177.584 0.059 0.000 1.181 122 A CA 1.604 53.770 52.037 0.216 0.000 0.627 122 A CB -0.837 18.463 19.000 0.500 0.000 0.818 122 A HN 0.126 nan 8.150 nan 0.000 0.445 123 V N -0.395 119.439 119.914 -0.132 0.000 2.343 123 V HA -0.227 3.892 4.120 -0.000 0.000 0.247 123 V C 2.548 178.583 176.094 -0.098 0.000 1.051 123 V CA 1.911 64.097 62.300 -0.191 0.000 1.036 123 V CB -0.890 30.668 31.823 -0.442 0.000 0.654 123 V HN 0.365 nan 8.190 nan 0.000 0.451 124 V N 0.366 120.232 119.914 -0.080 0.000 2.392 124 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 124 V C 2.312 178.404 176.094 -0.002 0.000 1.059 124 V CA 2.226 64.505 62.300 -0.034 0.000 1.051 124 V CB -0.774 31.035 31.823 -0.024 0.000 0.658 124 V HN 0.552 nan 8.190 nan 0.000 0.455 125 D N 0.157 120.568 120.400 0.018 0.000 2.104 125 D HA -0.157 4.482 4.640 -0.000 0.000 0.194 125 D C 2.092 178.406 176.300 0.024 0.000 0.994 125 D CA 1.373 55.396 54.000 0.039 0.000 0.830 125 D CB -0.316 40.545 40.800 0.102 0.000 0.959 125 D HN 0.356 nan 8.370 nan 0.000 0.452 126 L N 0.058 121.289 121.223 0.012 0.000 2.093 126 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 126 L C 2.530 179.497 176.870 0.161 0.000 1.085 126 L CA 0.337 55.223 54.840 0.077 0.000 0.755 126 L CB -0.264 41.792 42.059 -0.005 0.000 0.904 126 L HN -0.066 nan 8.230 nan 0.000 0.435 127 V N 0.073 120.029 119.914 0.070 0.000 2.287 127 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 127 V C 2.415 178.549 176.094 0.066 0.000 1.053 127 V CA 2.029 64.368 62.300 0.066 0.000 1.027 127 V CB -0.370 31.462 31.823 0.015 0.000 0.646 127 V HN 0.462 nan 8.190 nan 0.000 0.447 128 E N -0.279 119.938 120.200 0.028 0.000 2.047 128 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 128 E C 2.292 178.870 176.600 -0.036 0.000 0.987 128 E CA 1.370 57.772 56.400 0.003 0.000 0.799 128 E CB -0.208 29.488 29.700 -0.006 0.000 0.752 128 E HN 0.520 nan 8.360 nan 0.000 0.449 129 K N 0.141 120.488 120.400 -0.087 0.000 2.160 129 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 129 K C 0.933 177.266 176.600 -0.445 0.000 1.047 129 K CA 1.297 57.415 56.287 -0.282 0.000 0.930 129 K CB -0.029 32.236 32.500 -0.390 0.000 0.720 129 K HN 0.059 nan 8.250 nan 0.000 0.450 130 F N -0.141 119.800 119.950 -0.014 0.000 2.653 130 F HA 0.307 4.833 4.527 -0.000 0.000 0.304 130 F C 1.073 176.870 175.800 -0.006 0.000 1.092 130 F CA 0.202 58.195 58.000 -0.012 0.000 1.279 130 F CB 0.980 39.968 39.000 -0.021 0.000 1.044 130 F HN 0.199 nan 8.300 nan 0.000 0.564 131 G N 1.271 110.134 108.800 0.105 0.000 2.283 131 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.280 131 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.280 131 G C 0.209 175.157 174.900 0.081 0.000 1.029 131 G CA 0.121 45.263 45.100 0.071 0.000 0.840 131 G HN 0.145 nan 8.290 nan 0.000 0.505 132 V N 0.276 120.247 119.914 0.094 0.000 2.584 132 V HA 0.150 4.270 4.120 -0.000 0.000 0.303 132 V C 1.603 177.722 176.094 0.043 0.000 1.035 132 V CA 1.634 63.974 62.300 0.068 0.000 1.172 132 V CB 0.897 32.754 31.823 0.056 0.000 0.896 132 V HN 0.843 nan 8.190 nan 0.000 0.486 133 E N 3.791 124.014 120.200 0.037 0.000 2.415 133 E HA 0.081 4.431 4.350 -0.000 0.000 0.197 133 E C 0.642 177.252 176.600 0.016 0.000 1.007 133 E CA 0.269 56.684 56.400 0.026 0.000 0.890 133 E CB 0.378 30.094 29.700 0.027 0.000 0.891 133 E HN 0.708 nan 8.360 nan 0.000 0.496 134 N N -0.585 118.121 118.700 0.011 0.000 2.446 134 N HA 0.181 4.921 4.740 -0.000 0.000 0.272 134 N C -1.637 173.860 175.510 -0.022 0.000 1.127 134 N CA -0.458 52.589 53.050 -0.006 0.000 0.896 134 N CB 1.940 40.424 38.487 -0.006 0.000 1.658 134 N HN -0.058 nan 8.380 nan 0.000 0.483 135 T N 3.087 117.615 114.554 -0.043 0.000 2.812 135 T HA 0.505 4.855 4.350 -0.000 0.000 0.282 135 T C -0.307 174.318 174.700 -0.126 0.000 0.990 135 T CA -0.316 61.744 62.100 -0.067 0.000 0.960 135 T CB 0.797 69.632 68.868 -0.054 0.000 0.948 135 T HN 0.308 nan 8.240 nan 0.000 0.438 136 I N 2.467 122.926 120.570 -0.185 0.000 2.389 136 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 136 I C -0.196 175.752 176.117 -0.281 0.000 0.999 136 I CA -0.726 60.367 61.300 -0.345 0.000 1.129 136 I CB 1.312 38.969 38.000 -0.571 0.000 1.288 136 I HN 0.541 nan 8.210 nan 0.000 0.444 137 C N 6.723 125.872 119.300 -0.251 0.000 2.365 137 C HA 0.580 5.040 4.460 -0.000 0.000 0.351 137 C C 0.263 175.058 174.990 -0.325 0.000 1.240 137 C CA -0.709 58.160 59.018 -0.248 0.000 2.062 137 C CB 0.505 28.152 27.740 -0.155 0.000 2.387 137 C HN 0.553 nan 8.230 nan 0.000 0.537 138 L N 2.973 123.947 121.223 -0.415 0.000 2.309 138 L HA 0.576 4.916 4.340 -0.000 0.000 0.282 138 L C -1.020 175.529 176.870 -0.536 0.000 1.036 138 L CA -0.351 54.312 54.840 -0.295 0.000 0.806 138 L CB 0.618 42.600 42.059 -0.129 0.000 1.220 138 L HN 0.638 nan 8.230 nan 0.000 0.429 139 Y N 1.047 121.409 120.300 0.104 0.000 2.492 139 Y HA 0.675 5.224 4.550 -0.000 0.000 0.346 139 Y C -0.104 175.840 175.900 0.074 0.000 0.997 139 Y CA -0.902 57.261 58.100 0.104 0.000 1.025 139 Y CB 2.270 40.818 38.460 0.147 0.000 1.263 139 Y HN 0.559 nan 8.280 nan 0.000 0.454 140 A N 1.850 124.770 122.820 0.166 0.000 2.332 140 A HA 0.884 5.204 4.320 -0.000 0.000 0.300 140 A C -1.063 176.530 177.584 0.015 0.000 1.153 140 A CA -0.518 51.573 52.037 0.090 0.000 0.764 140 A CB 0.343 19.373 19.000 0.051 0.000 1.174 140 A HN 0.846 nan 8.150 nan 0.000 0.467 141 A N 4.250 127.065 122.820 -0.008 0.000 2.330 141 A HA 0.884 5.204 4.320 -0.000 0.000 0.327 141 A C -2.872 174.651 177.584 -0.101 0.000 1.155 141 A CA -1.970 50.012 52.037 -0.092 0.000 0.803 141 A CB 0.768 19.678 19.000 -0.149 0.000 1.208 141 A HN 0.539 nan 8.150 nan 0.000 0.477 142 P HA 0.264 nan 4.420 nan 0.000 0.271 142 P C -0.846 176.420 177.300 -0.056 0.000 1.226 142 P CA 0.380 63.439 63.100 -0.067 0.000 0.765 142 P CB 0.644 32.318 31.700 -0.043 0.000 0.835 143 M N 1.833 121.425 119.600 -0.012 0.000 2.593 143 M HA 0.239 4.719 4.480 -0.000 0.000 0.290 143 M C 0.348 176.735 176.300 0.146 0.000 1.244 143 M CA -0.672 54.632 55.300 0.007 0.000 0.857 143 M CB 1.827 34.404 32.600 -0.039 0.000 1.738 143 M HN 0.192 nan 8.290 nan 0.000 0.461 144 T N 0.285 114.907 114.554 0.114 0.000 4.104 144 T HA 0.473 4.823 4.350 -0.000 0.000 0.285 144 T C 0.012 174.850 174.700 0.230 0.000 1.346 144 T CA -0.516 61.699 62.100 0.192 0.000 1.158 144 T CB -1.631 67.269 68.868 0.052 0.000 1.290 144 T HN 0.537 nan 8.240 nan 0.000 0.975 145 V N -0.636 119.429 119.914 0.252 0.000 2.962 145 V HA 0.881 5.000 4.120 -0.000 0.000 0.313 145 V C -2.934 173.267 176.094 0.178 0.000 1.099 145 V CA -3.059 59.397 62.300 0.259 0.000 0.971 145 V CB 2.399 34.401 31.823 0.298 0.000 1.028 145 V HN 0.299 nan 8.190 nan 0.000 0.430 146 P HA 0.318 nan 4.420 nan 0.000 0.282 146 P C 0.289 177.602 177.300 0.023 0.000 1.259 146 P CA -0.137 63.030 63.100 0.112 0.000 0.826 146 P CB 0.636 32.321 31.700 -0.024 0.000 1.064 147 H N -0.168 118.977 119.070 0.124 0.000 2.563 147 H HA 0.003 4.559 4.556 -0.001 0.000 0.272 147 H C 0.549 176.008 175.328 0.218 0.000 1.005 147 H CA 1.181 57.336 56.048 0.177 0.000 1.171 147 H CB -1.074 28.838 29.762 0.250 0.000 1.351 147 H HN 0.356 nan 8.280 nan 0.000 0.602 148 T N -1.783 112.603 114.554 -0.280 0.000 3.107 148 T HA 0.235 4.585 4.350 -0.000 0.000 0.249 148 T C 0.768 175.367 174.700 -0.167 0.000 1.096 148 T CA -0.468 61.526 62.100 -0.176 0.000 1.012 148 T CB 0.368 69.075 68.868 -0.268 0.000 0.977 148 T HN 0.028 nan 8.240 nan 0.000 0.527 149 R N 1.410 121.761 120.500 -0.249 0.000 2.854 149 R HA 0.582 4.922 4.340 -0.000 0.000 0.271 149 R C -3.115 173.056 176.300 -0.216 0.000 0.994 149 R CA -2.721 53.126 56.100 -0.421 0.000 0.945 149 R CB 0.331 29.915 30.300 -1.194 0.000 1.194 149 R HN 0.073 nan 8.270 nan 0.000 0.476 150 P HA 0.061 nan 4.420 nan 0.000 0.265 150 P C -0.491 176.881 177.300 0.119 0.000 1.193 150 P CA 0.268 63.386 63.100 0.029 0.000 0.765 150 P CB 0.336 32.071 31.700 0.059 0.000 0.823 151 T N 2.398 117.016 114.554 0.107 0.000 2.870 151 T HA 0.198 4.548 4.350 -0.000 0.000 0.300 151 T C 0.287 175.032 174.700 0.074 0.000 0.989 151 T CA -0.049 62.133 62.100 0.137 0.000 1.139 151 T CB 0.242 69.204 68.868 0.156 0.000 0.920 151 T HN 0.047 nan 8.240 nan 0.000 0.537 152 V N 4.316 124.251 119.914 0.035 0.000 2.547 152 V HA 0.493 4.612 4.120 -0.000 0.000 0.299 152 V C -0.091 175.887 176.094 -0.192 0.000 1.040 152 V CA -0.598 61.628 62.300 -0.123 0.000 0.913 152 V CB 2.122 33.806 31.823 -0.233 0.000 0.992 152 V HN 0.641 nan 8.190 nan 0.000 0.449 153 V N 3.777 123.583 119.914 -0.181 0.000 2.495 153 V HA 0.565 4.685 4.120 -0.000 0.000 0.298 153 V C 0.157 176.162 176.094 -0.149 0.000 1.031 153 V CA -0.419 61.811 62.300 -0.117 0.000 0.871 153 V CB 2.477 34.233 31.823 -0.111 0.000 0.988 153 V HN 1.050 nan 8.190 nan 0.000 0.432 154 T N 2.154 116.705 114.554 -0.004 0.000 2.925 154 T HA 0.882 5.232 4.350 -0.000 0.000 0.285 154 T C -0.314 174.425 174.700 0.066 0.000 1.021 154 T CA -0.616 61.513 62.100 0.047 0.000 1.042 154 T CB 1.974 70.951 68.868 0.182 0.000 1.037 154 T HN 0.997 nan 8.240 nan 0.000 0.481 155 A N 2.109 124.952 122.820 0.038 0.000 2.371 155 A HA 0.800 5.120 4.320 -0.000 0.000 0.311 155 A C -0.709 176.942 177.584 0.111 0.000 1.068 155 A CA -1.009 51.067 52.037 0.066 0.000 0.744 155 A CB 0.696 19.697 19.000 0.002 0.000 1.239 155 A HN 1.212 nan 8.150 nan 0.000 0.435 156 H N -0.386 118.771 119.070 0.145 0.000 2.865 156 H HA 0.913 5.469 4.556 -0.000 0.000 0.372 156 H C 0.170 175.559 175.328 0.102 0.000 1.173 156 H CA -0.499 55.604 56.048 0.092 0.000 1.147 156 H CB 1.457 31.250 29.762 0.053 0.000 1.805 156 H HN 1.894 nan 8.280 nan 0.000 0.553 157 G N 1.224 110.154 108.800 0.217 0.000 2.298 157 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.309 157 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.309 157 G C -0.642 174.314 174.900 0.093 0.000 1.279 157 G CA -0.246 44.940 45.100 0.143 0.000 1.042 157 G HN 1.123 nan 8.290 nan 0.000 0.480 158 N N -1.363 117.377 118.700 0.067 0.000 2.177 158 N HA 0.222 4.961 4.740 -0.000 0.000 0.218 158 N C 1.032 176.568 175.510 0.044 0.000 1.182 158 N CA 1.105 54.186 53.050 0.051 0.000 0.882 158 N CB 0.643 39.155 38.487 0.042 0.000 1.052 158 N HN 1.084 nan 8.380 nan 0.000 0.519 159 S N -3.037 112.693 115.700 0.050 0.000 2.846 159 S HA 0.172 4.642 4.470 -0.000 0.000 0.249 159 S C 0.986 175.633 174.600 0.078 0.000 1.028 159 S CA -0.458 57.772 58.200 0.050 0.000 1.043 159 S CB -0.120 63.101 63.200 0.036 0.000 0.990 159 S HN 0.035 nan 8.310 nan 0.000 0.564 160 T N 3.005 117.609 114.554 0.084 0.000 2.778 160 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 160 T C 1.086 175.817 174.700 0.052 0.000 1.050 160 T CA 1.972 64.128 62.100 0.093 0.000 1.137 160 T CB -0.486 68.426 68.868 0.073 0.000 0.860 160 T HN 0.455 nan 8.240 nan 0.000 0.468 161 D N 0.456 120.878 120.400 0.037 0.000 2.312 161 D HA 0.026 4.666 4.640 -0.000 0.000 0.211 161 D C 2.202 178.509 176.300 0.013 0.000 0.964 161 D CA 0.420 54.429 54.000 0.015 0.000 0.877 161 D CB -0.183 40.625 40.800 0.012 0.000 0.924 161 D HN 0.375 nan 8.370 nan 0.000 0.515 162 R N -0.063 120.457 120.500 0.034 0.000 2.200 162 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 162 R C 0.552 176.865 176.300 0.022 0.000 1.127 162 R CA 0.285 56.407 56.100 0.037 0.000 0.989 162 R CB -0.096 30.242 30.300 0.064 0.000 0.869 162 R HN 0.064 nan 8.270 nan 0.000 0.459 163 L N 1.575 122.799 121.223 0.001 0.000 2.270 163 L HA 0.148 4.488 4.340 -0.000 0.000 0.286 163 L C 0.570 177.387 176.870 -0.090 0.000 1.059 163 L CA 0.138 54.927 54.840 -0.084 0.000 0.839 163 L CB 1.084 42.987 42.059 -0.260 0.000 1.221 163 L HN -0.204 nan 8.230 nan 0.000 0.431 164 K N 1.591 121.949 120.400 -0.069 0.000 2.009 164 K HA -0.137 4.182 4.320 -0.000 0.000 0.210 164 K C 0.234 176.787 176.600 -0.078 0.000 1.049 164 K CA 1.793 58.044 56.287 -0.061 0.000 0.929 164 K CB 0.008 32.480 32.500 -0.047 0.000 0.714 164 K HN 0.645 nan 8.250 nan 0.000 0.440 165 D N 0.933 121.275 120.400 -0.095 0.000 2.456 165 D HA 0.069 4.709 4.640 -0.000 0.000 0.219 165 D C -1.411 174.809 176.300 -0.134 0.000 1.126 165 D CA -0.282 53.660 54.000 -0.097 0.000 0.890 165 D CB 0.149 40.901 40.800 -0.079 0.000 1.025 165 D HN 0.169 nan 8.370 nan 0.000 0.511 166 Q N 0.981 120.706 119.800 -0.126 0.000 2.438 166 Q HA 0.283 4.623 4.340 -0.000 0.000 0.272 166 Q C -1.089 174.845 176.000 -0.110 0.000 0.994 166 Q CA -0.933 54.783 55.803 -0.144 0.000 0.887 166 Q CB 1.304 29.938 28.738 -0.174 0.000 1.432 166 Q HN 0.038 nan 8.270 nan 0.000 0.392 167 V N 1.190 121.034 119.914 -0.116 0.000 3.235 167 V HA -0.006 4.114 4.120 -0.000 0.000 0.259 167 V C 0.411 176.478 176.094 -0.044 0.000 1.133 167 V CA 1.226 63.472 62.300 -0.091 0.000 1.128 167 V CB 0.150 31.902 31.823 -0.119 0.000 0.757 167 V HN 0.892 nan 8.190 nan 0.000 0.469 168 S N 1.419 117.102 115.700 -0.027 0.000 2.550 168 S HA 0.176 4.646 4.470 -0.000 0.000 0.285 168 S C -0.029 174.569 174.600 -0.004 0.000 1.326 168 S CA 0.022 58.229 58.200 0.012 0.000 1.037 168 S CB 0.291 63.510 63.200 0.031 0.000 0.838 168 S HN 0.410 nan 8.310 nan 0.000 0.519 169 L N 0.259 121.490 121.223 0.015 0.000 2.751 169 L HA 0.940 5.280 4.340 -0.000 0.000 0.241 169 L C 0.107 177.014 176.870 0.063 0.000 1.146 169 L CA -0.898 53.968 54.840 0.043 0.000 0.879 169 L CB -0.074 42.010 42.059 0.041 0.000 1.687 169 L HN 0.933 nan 8.230 nan 0.000 0.527 170 D N -3.618 116.823 120.400 0.068 0.000 3.010 170 D HA 0.594 5.234 4.640 -0.000 0.000 0.353 170 D C -0.722 175.608 176.300 0.051 0.000 1.415 170 D CA -0.093 53.950 54.000 0.071 0.000 0.864 170 D CB 1.124 41.970 40.800 0.076 0.000 1.445 170 D HN 0.967 nan 8.370 nan 0.000 0.516 171 T N -2.704 111.871 114.554 0.035 0.000 2.661 171 T HA 0.414 4.764 4.350 -0.000 0.000 0.305 171 T C -1.397 173.303 174.700 0.000 0.000 1.441 171 T CA -1.072 61.039 62.100 0.018 0.000 0.999 171 T CB 1.096 69.976 68.868 0.021 0.000 1.650 171 T HN 0.687 nan 8.240 nan 0.000 0.489 172 R N 1.629 122.125 120.500 -0.007 0.000 2.458 172 R HA 0.457 4.797 4.340 -0.000 0.000 0.303 172 R C 0.009 176.295 176.300 -0.024 0.000 1.013 172 R CA 0.144 56.235 56.100 -0.015 0.000 1.026 172 R CB -0.161 30.131 30.300 -0.013 0.000 0.948 172 R HN 0.762 nan 8.270 nan 0.000 0.417 173 M N 1.157 120.737 119.600 -0.034 0.000 2.575 173 M HA 0.427 4.907 4.480 -0.000 0.000 0.284 173 M C -1.324 174.950 176.300 -0.043 0.000 1.253 173 M CA -0.875 54.401 55.300 -0.039 0.000 0.861 173 M CB 2.532 35.106 32.600 -0.044 0.000 1.733 173 M HN 0.223 nan 8.290 nan 0.000 0.462 174 T N 2.412 116.947 114.554 -0.033 0.000 2.786 174 T HA 0.659 5.009 4.350 -0.000 0.000 0.283 174 T C -0.521 174.170 174.700 -0.014 0.000 0.992 174 T CA -0.614 61.472 62.100 -0.022 0.000 0.954 174 T CB 1.421 70.282 68.868 -0.013 0.000 0.934 174 T HN 0.673 nan 8.240 nan 0.000 0.440 175 V N 1.945 121.857 119.914 -0.002 0.000 2.914 175 V HA 0.850 4.970 4.120 -0.000 0.000 0.314 175 V C -2.666 173.481 176.094 0.087 0.000 1.084 175 V CA -2.682 59.639 62.300 0.036 0.000 0.963 175 V CB 0.697 32.544 31.823 0.040 0.000 1.025 175 V HN 0.576 nan 8.190 nan 0.000 0.432 176 P HA 0.394 nan 4.420 nan 0.000 0.269 176 P C 0.347 177.769 177.300 0.203 0.000 1.209 176 P CA 0.455 63.666 63.100 0.185 0.000 0.776 176 P CB 0.348 32.187 31.700 0.232 0.000 0.876 177 G N 0.862 109.749 108.800 0.145 0.000 2.569 177 G HA2 0.486 4.446 3.960 -0.000 0.000 0.249 177 G HA3 0.486 4.446 3.960 -0.000 0.000 0.249 177 G C -0.425 174.457 174.900 -0.030 0.000 1.216 177 G CA -0.228 44.925 45.100 0.089 0.000 0.845 177 G HN 0.662 nan 8.290 nan 0.000 0.568 178 S N -0.908 114.557 115.700 -0.391 0.000 2.618 178 S HA 0.647 5.117 4.470 -0.000 0.000 0.277 178 S C 1.120 174.959 174.600 -1.267 0.000 1.138 178 S CA 0.173 57.851 58.200 -0.870 0.000 0.844 178 S CB 1.563 63.957 63.200 -1.344 0.000 1.127 178 S HN 1.392 nan 8.310 nan 0.000 0.474 179 A N 1.891 123.608 122.820 -1.838 0.000 1.908 179 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 179 A C 2.329 179.593 177.584 -0.535 0.000 1.181 179 A CA 2.458 53.621 52.037 -1.456 0.000 0.627 179 A CB -1.677 16.550 19.000 -1.287 0.000 0.818 179 A HN 1.585 nan 8.150 nan 0.000 0.445 180 S N -0.167 115.312 115.700 -0.368 0.000 2.402 180 S HA -0.041 4.429 4.470 -0.000 0.000 0.229 180 S C 1.838 176.407 174.600 -0.052 0.000 1.021 180 S CA 1.318 59.431 58.200 -0.145 0.000 0.974 180 S CB -0.639 62.496 63.200 -0.109 0.000 0.800 180 S HN 0.450 nan 8.310 nan 0.000 0.484 181 L N 0.428 121.592 121.223 -0.099 0.000 2.056 181 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 181 L C 2.900 179.742 176.870 -0.046 0.000 1.078 181 L CA 1.582 56.400 54.840 -0.037 0.000 0.749 181 L CB -0.496 41.503 42.059 -0.101 0.000 0.901 181 L HN 0.364 nan 8.230 nan 0.000 0.433 182 M N -0.181 119.361 119.600 -0.096 0.000 2.108 182 M HA -0.264 4.216 4.480 -0.000 0.000 0.261 182 M C 2.283 178.568 176.300 -0.024 0.000 1.066 182 M CA 1.880 57.167 55.300 -0.022 0.000 1.107 182 M CB -0.031 32.587 32.600 0.031 0.000 1.356 182 M HN 0.261 nan 8.290 nan 0.000 0.406 183 L N 0.667 121.851 121.223 -0.065 0.000 2.017 183 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 183 L C 1.924 178.774 176.870 -0.032 0.000 1.073 183 L CA 1.984 56.781 54.840 -0.072 0.000 0.745 183 L CB -0.729 41.254 42.059 -0.127 0.000 0.894 183 L HN 0.352 nan 8.230 nan 0.000 0.432 184 E N -0.255 119.944 120.200 -0.002 0.000 2.070 184 E HA -0.318 4.031 4.350 -0.000 0.000 0.197 184 E C 2.170 178.789 176.600 0.032 0.000 1.004 184 E CA 1.719 58.141 56.400 0.037 0.000 0.805 184 E CB -0.224 29.541 29.700 0.109 0.000 0.744 184 E HN 0.497 nan 8.360 nan 0.000 0.451 185 K N 0.705 121.120 120.400 0.025 0.000 2.057 185 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 185 K C 2.235 178.845 176.600 0.018 0.000 1.049 185 K CA 0.836 57.137 56.287 0.023 0.000 0.931 185 K CB -0.086 32.426 32.500 0.020 0.000 0.714 185 K HN 0.013 nan 8.250 nan 0.000 0.440 186 L N 1.508 122.737 121.223 0.011 0.000 2.046 186 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 186 L C 1.944 178.816 176.870 0.003 0.000 1.077 186 L CA 1.497 56.341 54.840 0.007 0.000 0.747 186 L CB -0.369 41.690 42.059 -0.001 0.000 0.896 186 L HN 0.222 nan 8.230 nan 0.000 0.432 187 L N -0.513 120.708 121.223 -0.003 0.000 2.046 187 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 187 L C 2.646 179.521 176.870 0.009 0.000 1.077 187 L CA 1.694 56.533 54.840 -0.001 0.000 0.747 187 L CB -0.651 41.403 42.059 -0.009 0.000 0.896 187 L HN 0.332 nan 8.230 nan 0.000 0.432 188 K N 0.223 120.633 120.400 0.017 0.000 2.026 188 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 188 K C 1.559 178.170 176.600 0.018 0.000 1.048 188 K CA 1.949 58.249 56.287 0.023 0.000 0.929 188 K CB -0.055 32.464 32.500 0.031 0.000 0.713 188 K HN 0.215 nan 8.250 nan 0.000 0.439 189 D N 0.638 121.049 120.400 0.017 0.000 2.309 189 D HA -0.092 4.548 4.640 -0.000 0.000 0.212 189 D C 1.010 177.318 176.300 0.013 0.000 0.968 189 D CA 1.090 55.099 54.000 0.015 0.000 0.882 189 D CB 0.128 40.937 40.800 0.016 0.000 0.918 189 D HN 0.269 nan 8.370 nan 0.000 0.503 190 K N -0.551 119.856 120.400 0.011 0.000 2.387 190 K HA 0.239 4.558 4.320 -0.000 0.000 0.198 190 K C 0.773 177.379 176.600 0.010 0.000 1.022 190 K CA 0.202 56.495 56.287 0.010 0.000 1.128 190 K CB 0.838 33.342 32.500 0.007 0.000 0.853 190 K HN 0.053 nan 8.250 nan 0.000 0.523 191 G N 2.324 111.131 108.800 0.011 0.000 2.225 191 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.264 191 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.264 191 G C -0.366 174.541 174.900 0.011 0.000 1.060 191 G CA 0.078 45.185 45.100 0.012 0.000 0.833 191 G HN 0.089 nan 8.290 nan 0.000 0.498 192 K N -0.279 120.128 120.400 0.011 0.000 2.185 192 K HA 0.423 4.743 4.320 -0.000 0.000 0.240 192 K C -0.029 176.577 176.600 0.011 0.000 0.983 192 K CA -1.145 55.147 56.287 0.009 0.000 0.873 192 K CB 0.776 33.279 32.500 0.005 0.000 1.118 192 K HN 0.093 nan 8.250 nan 0.000 0.441 193 N N 1.016 119.721 118.700 0.009 0.000 2.458 193 N HA 0.215 4.955 4.740 -0.000 0.000 0.270 193 N C -0.881 174.629 175.510 0.000 0.000 1.102 193 N CA -0.137 52.918 53.050 0.009 0.000 0.967 193 N CB 1.131 39.624 38.487 0.009 0.000 1.078 193 N HN 0.254 nan 8.380 nan 0.000 0.471 194 V N 1.120 121.036 119.914 0.004 0.000 2.924 194 V HA 0.516 4.636 4.120 -0.000 0.000 0.300 194 V C -1.055 175.036 176.094 -0.006 0.000 1.227 194 V CA -0.388 61.905 62.300 -0.011 0.000 0.954 194 V CB 2.065 33.887 31.823 -0.001 0.000 1.055 194 V HN 0.664 nan 8.190 nan 0.000 0.429 195 S N 3.306 118.969 115.700 -0.062 0.000 2.599 195 S HA 0.924 5.394 4.470 -0.000 0.000 0.287 195 S C -0.176 174.308 174.600 -0.194 0.000 1.105 195 S CA -0.203 57.945 58.200 -0.087 0.000 0.899 195 S CB 1.997 65.185 63.200 -0.020 0.000 1.100 195 S HN 1.359 nan 8.310 nan 0.000 0.482 196 G N 0.948 109.556 108.800 -0.319 0.000 2.530 196 G HA2 0.627 4.587 3.960 -0.000 0.000 0.316 196 G HA3 0.627 4.587 3.960 -0.000 0.000 0.316 196 G C -1.898 173.013 174.900 0.017 0.000 1.298 196 G CA -0.315 44.663 45.100 -0.203 0.000 0.948 196 G HN 0.422 nan 8.290 nan 0.000 0.486 197 Y N 0.831 121.172 120.300 0.069 0.000 2.335 197 Y HA 0.556 5.106 4.550 -0.000 0.000 0.338 197 Y C 0.420 176.456 175.900 0.227 0.000 0.977 197 Y CA -1.576 56.574 58.100 0.083 0.000 1.114 197 Y CB 2.174 40.657 38.460 0.038 0.000 1.182 197 Y HN 0.344 nan 8.280 nan 0.000 0.463 198 T N 3.321 118.094 114.554 0.364 0.000 2.815 198 T HA 0.327 4.677 4.350 -0.000 0.000 0.289 198 T C -0.562 174.333 174.700 0.324 0.000 1.000 198 T CA -0.514 61.795 62.100 0.349 0.000 0.958 198 T CB 1.550 70.578 68.868 0.267 0.000 0.944 198 T HN 0.381 nan 8.240 nan 0.000 0.442 199 V N 4.718 124.797 119.914 0.275 0.000 2.546 199 V HA 0.300 4.420 4.120 -0.000 0.000 0.284 199 V C -0.662 175.625 176.094 0.322 0.000 1.050 199 V CA -0.391 62.066 62.300 0.262 0.000 0.981 199 V CB 0.476 32.400 31.823 0.167 0.000 0.990 199 V HN 0.819 nan 8.190 nan 0.000 0.474 200 H N 4.657 123.767 119.070 0.067 0.000 2.594 200 H HA 0.535 5.091 4.556 -0.000 0.000 0.304 200 H C -0.309 175.038 175.328 0.031 0.000 1.068 200 H CA -0.406 55.672 56.048 0.050 0.000 1.308 200 H CB 1.271 31.070 29.762 0.062 0.000 1.409 200 H HN 0.413 nan 8.280 nan 0.000 0.460 201 V N 6.371 126.317 119.914 0.053 0.000 2.448 201 V HA 0.276 4.396 4.120 -0.000 0.000 0.295 201 V C -2.179 173.785 176.094 -0.216 0.000 1.025 201 V CA -2.361 59.875 62.300 -0.107 0.000 0.859 201 V CB 1.883 33.637 31.823 -0.115 0.000 0.988 201 V HN 0.629 nan 8.190 nan 0.000 0.431 202 P HA -0.060 nan 4.420 nan 0.000 0.256 202 P C 0.971 177.932 177.300 -0.565 0.000 1.173 202 P CA 0.462 63.241 63.100 -0.534 0.000 0.768 202 P CB 0.125 31.241 31.700 -0.973 0.000 0.758 203 H N 3.768 122.682 119.070 -0.260 0.000 2.390 203 H HA -0.228 4.327 4.556 -0.001 0.000 0.298 203 H C 1.343 176.593 175.328 -0.129 0.000 1.106 203 H CA 2.001 57.961 56.048 -0.146 0.000 1.297 203 H CB -1.279 28.463 29.762 -0.032 0.000 1.375 203 H HN 0.551 nan 8.280 nan 0.000 0.509 204 Y N -0.001 119.889 120.300 -0.685 0.000 2.561 204 Y HA 0.296 4.846 4.550 0.000 0.000 0.291 204 Y C 2.164 177.937 175.900 -0.212 0.000 1.141 204 Y CA 0.369 58.243 58.100 -0.376 0.000 1.303 204 Y CB -0.491 37.727 38.460 -0.403 0.000 1.015 204 Y HN 0.047 nan 8.280 nan 0.000 0.547 205 V N -0.737 118.845 119.914 -0.552 0.000 3.643 205 V HA -0.017 4.103 4.120 -0.000 0.000 0.280 205 V C 1.847 177.792 176.094 -0.248 0.000 1.351 205 V CA 0.965 63.039 62.300 -0.376 0.000 1.073 205 V CB 0.063 31.511 31.823 -0.624 0.000 0.863 205 V HN 0.458 nan 8.190 nan 0.000 0.436 206 S N 1.013 116.565 115.700 -0.246 0.000 2.419 206 S HA -0.130 4.340 4.470 -0.000 0.000 0.233 206 S C 2.032 176.538 174.600 -0.157 0.000 1.016 206 S CA 1.396 59.484 58.200 -0.186 0.000 0.974 206 S CB -0.188 62.922 63.200 -0.150 0.000 0.786 206 S HN 0.698 nan 8.310 nan 0.000 0.492 207 A N 0.415 123.177 122.820 -0.096 0.000 2.167 207 A HA 0.280 4.600 4.320 -0.000 0.000 0.214 207 A C 1.120 178.728 177.584 0.040 0.000 1.151 207 A CA 0.261 52.261 52.037 -0.061 0.000 0.735 207 A CB 0.085 19.081 19.000 -0.006 0.000 0.802 207 A HN 0.338 nan 8.150 nan 0.000 0.467 208 S N -0.279 115.460 115.700 0.065 0.000 2.648 208 S HA 0.561 5.030 4.470 -0.000 0.000 0.305 208 S C -2.902 171.867 174.600 0.282 0.000 1.094 208 S CA -1.260 57.063 58.200 0.204 0.000 0.983 208 S CB 1.354 64.622 63.200 0.113 0.000 1.101 208 S HN -0.012 nan 8.310 nan 0.000 0.514 209 P HA 0.077 nan 4.420 nan 0.000 0.264 209 P C -1.364 176.082 177.300 0.243 0.000 1.193 209 P CA 0.332 63.606 63.100 0.289 0.000 0.763 209 P CB 0.037 31.814 31.700 0.130 0.000 0.810 210 Y N 6.390 126.723 120.300 0.056 0.000 2.787 210 Y HA 0.323 4.872 4.550 -0.000 0.000 0.352 210 Y C -1.946 173.963 175.900 0.016 0.000 1.027 210 Y CA -2.642 55.469 58.100 0.017 0.000 1.219 210 Y CB 1.058 39.511 38.460 -0.012 0.000 1.110 210 Y HN 0.388 nan 8.280 nan 0.000 0.614 211 P HA -0.193 nan 4.420 nan 0.000 0.218 211 P C 1.429 178.611 177.300 -0.197 0.000 1.148 211 P CA 2.032 65.046 63.100 -0.144 0.000 0.822 211 P CB 0.310 31.928 31.700 -0.138 0.000 0.784 212 A N 0.110 122.700 122.820 -0.383 0.000 1.940 212 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 212 A C 2.307 179.846 177.584 -0.075 0.000 1.176 212 A CA 2.162 54.032 52.037 -0.278 0.000 0.631 212 A CB -1.534 17.212 19.000 -0.424 0.000 0.814 212 A HN 0.225 nan 8.150 nan 0.000 0.446 213 A N -0.903 121.944 122.820 0.045 0.000 1.855 213 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 213 A C 2.323 179.943 177.584 0.060 0.000 1.191 213 A CA 2.295 54.416 52.037 0.140 0.000 0.613 213 A CB -1.395 17.752 19.000 0.245 0.000 0.829 213 A HN 0.441 nan 8.150 nan 0.000 0.442 214 T N 0.389 114.959 114.554 0.026 0.000 2.635 214 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 214 T C 1.847 176.516 174.700 -0.051 0.000 1.040 214 T CA 1.703 63.797 62.100 -0.011 0.000 1.156 214 T CB -0.551 68.295 68.868 -0.037 0.000 0.863 214 T HN 0.317 nan 8.240 nan 0.000 0.430 215 L N 1.326 122.497 121.223 -0.087 0.000 1.990 215 L HA -0.102 4.238 4.340 -0.000 0.000 0.213 215 L C 2.348 179.185 176.870 -0.056 0.000 1.072 215 L CA 1.978 56.757 54.840 -0.102 0.000 0.755 215 L CB -0.657 41.333 42.059 -0.114 0.000 0.889 215 L HN 0.018 nan 8.230 nan 0.000 0.432 216 K N -0.378 120.004 120.400 -0.029 0.000 2.074 216 K HA -0.172 4.147 4.320 -0.000 0.000 0.209 216 K C 2.052 178.655 176.600 0.005 0.000 1.048 216 K CA 1.901 58.181 56.287 -0.011 0.000 0.926 216 K CB -0.675 31.833 32.500 0.013 0.000 0.713 216 K HN 0.436 nan 8.250 nan 0.000 0.444 217 L N -0.043 121.200 121.223 0.032 0.000 1.989 217 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 217 L C 2.320 179.223 176.870 0.055 0.000 1.071 217 L CA 1.463 56.344 54.840 0.069 0.000 0.749 217 L CB -0.427 41.677 42.059 0.074 0.000 0.890 217 L HN 0.200 nan 8.230 nan 0.000 0.431 218 L N -1.177 120.050 121.223 0.007 0.000 2.156 218 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 218 L C 2.601 179.457 176.870 -0.023 0.000 1.095 218 L CA 0.902 55.734 54.840 -0.013 0.000 0.770 218 L CB -0.434 41.605 42.059 -0.034 0.000 0.914 218 L HN 0.332 nan 8.230 nan 0.000 0.439 219 Q N -0.390 119.393 119.800 -0.027 0.000 2.084 219 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 219 Q C 2.450 178.436 176.000 -0.024 0.000 0.978 219 Q CA 1.780 57.564 55.803 -0.032 0.000 0.844 219 Q CB -0.047 28.666 28.738 -0.040 0.000 0.898 219 Q HN 0.426 nan 8.270 nan 0.000 0.426 220 S N 0.766 116.459 115.700 -0.011 0.000 2.370 220 S HA -0.150 4.319 4.470 -0.000 0.000 0.226 220 S C 1.917 176.587 174.600 0.115 0.000 1.033 220 S CA 1.056 59.247 58.200 -0.015 0.000 1.011 220 S CB -0.216 62.934 63.200 -0.084 0.000 0.852 220 S HN 0.292 nan 8.310 nan 0.000 0.457 221 I N 1.630 122.277 120.570 0.127 0.000 2.202 221 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 221 I C 2.731 178.823 176.117 -0.043 0.000 1.091 221 I CA 1.042 62.375 61.300 0.055 0.000 1.368 221 I CB -0.534 37.437 38.000 -0.048 0.000 1.058 221 I HN 0.267 nan 8.210 nan 0.000 0.410 222 A N 0.802 123.584 122.820 -0.064 0.000 1.883 222 A HA -0.328 3.992 4.320 -0.000 0.000 0.217 222 A C 1.995 179.549 177.584 -0.051 0.000 1.186 222 A CA 2.491 54.479 52.037 -0.082 0.000 0.624 222 A CB -0.805 18.158 19.000 -0.062 0.000 0.822 222 A HN 0.534 nan 8.150 nan 0.000 0.444 223 D N 0.104 120.486 120.400 -0.029 0.000 2.084 223 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 223 D C 2.113 178.409 176.300 -0.007 0.000 0.990 223 D CA 2.429 56.416 54.000 -0.022 0.000 0.826 223 D CB -0.288 40.494 40.800 -0.030 0.000 0.971 223 D HN 0.450 nan 8.370 nan 0.000 0.453 224 S N -0.879 114.835 115.700 0.023 0.000 2.496 224 S HA 0.249 4.719 4.470 -0.000 0.000 0.224 224 S C 1.824 176.437 174.600 0.021 0.000 0.996 224 S CA 0.443 58.673 58.200 0.049 0.000 0.927 224 S CB 0.093 63.380 63.200 0.144 0.000 0.774 224 S HN 0.367 nan 8.310 nan 0.000 0.524 225 A N 0.981 123.790 122.820 -0.018 0.000 2.348 225 A HA 0.392 4.712 4.320 -0.000 0.000 0.224 225 A C 0.596 178.154 177.584 -0.044 0.000 1.227 225 A CA 0.384 52.394 52.037 -0.045 0.000 0.885 225 A CB -0.371 18.563 19.000 -0.109 0.000 0.933 225 A HN 0.442 nan 8.150 nan 0.000 0.506 226 D N -0.635 119.742 120.400 -0.038 0.000 2.828 226 D HA -0.140 4.500 4.640 -0.000 0.000 0.241 226 D C -0.668 175.607 176.300 -0.041 0.000 1.142 226 D CA 0.709 54.692 54.000 -0.029 0.000 0.755 226 D CB -1.697 39.097 40.800 -0.010 0.000 1.014 226 D HN 0.416 nan 8.370 nan 0.000 0.420 227 L N 0.746 121.923 121.223 -0.077 0.000 2.342 227 L HA 0.453 4.793 4.340 -0.000 0.000 0.271 227 L C 0.710 177.546 176.870 -0.057 0.000 1.008 227 L CA -1.165 53.619 54.840 -0.093 0.000 0.818 227 L CB 1.621 43.525 42.059 -0.258 0.000 1.296 227 L HN 0.055 nan 8.230 nan 0.000 0.427 228 N N 3.603 122.294 118.700 -0.016 0.000 2.645 228 N HA 0.383 5.122 4.740 -0.000 0.000 0.233 228 N C -1.325 174.195 175.510 0.016 0.000 1.058 228 N CA -0.161 52.890 53.050 0.001 0.000 0.942 228 N CB 0.144 38.640 38.487 0.016 0.000 1.210 228 N HN 0.460 nan 8.380 nan 0.000 0.512 229 L N 3.644 124.869 121.223 0.003 0.000 2.317 229 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 229 L C -1.930 174.973 176.870 0.055 0.000 1.024 229 L CA -1.962 52.897 54.840 0.032 0.000 0.810 229 L CB 1.848 43.909 42.059 0.004 0.000 1.240 229 L HN 0.354 nan 8.230 nan 0.000 0.427 230 P HA 0.251 nan 4.420 nan 0.000 0.291 230 P C -0.147 177.263 177.300 0.184 0.000 1.340 230 P CA -0.193 62.969 63.100 0.103 0.000 0.799 230 P CB 1.215 32.965 31.700 0.084 0.000 0.917 231 L N 2.443 123.723 121.223 0.095 0.000 2.966 231 L HA 0.193 4.533 4.340 -0.000 0.000 0.262 231 L C 2.028 178.894 176.870 -0.007 0.000 1.165 231 L CA -0.092 54.761 54.840 0.023 0.000 0.978 231 L CB 0.043 42.080 42.059 -0.038 0.000 1.337 231 L HN 0.217 nan 8.230 nan 0.000 0.563 232 L N 0.556 121.799 121.223 0.033 0.000 2.079 232 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 232 L C 2.825 179.706 176.870 0.019 0.000 1.081 232 L CA 1.479 56.328 54.840 0.015 0.000 0.752 232 L CB -0.677 41.394 42.059 0.020 0.000 0.896 232 L HN 0.307 nan 8.230 nan 0.000 0.433 233 A N 0.001 122.864 122.820 0.072 0.000 2.019 233 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 233 A C 2.264 179.860 177.584 0.020 0.000 1.164 233 A CA 1.291 53.374 52.037 0.076 0.000 0.644 233 A CB -0.545 18.548 19.000 0.155 0.000 0.805 233 A HN 0.393 nan 8.150 nan 0.000 0.449 234 L N -0.772 120.416 121.223 -0.059 0.000 2.179 234 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 234 L C 2.468 179.278 176.870 -0.100 0.000 1.096 234 L CA 0.955 55.715 54.840 -0.132 0.000 0.779 234 L CB -0.431 41.467 42.059 -0.269 0.000 0.922 234 L HN 0.449 nan 8.230 nan 0.000 0.443 235 E N 0.582 120.736 120.200 -0.077 0.000 2.077 235 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 235 E C 2.189 178.758 176.600 -0.053 0.000 0.989 235 E CA 1.430 57.789 56.400 -0.068 0.000 0.800 235 E CB -0.152 29.517 29.700 -0.051 0.000 0.746 235 E HN 0.562 nan 8.360 nan 0.000 0.452 236 R N 1.233 121.713 120.500 -0.033 0.000 2.073 236 R HA -0.106 4.234 4.340 -0.000 0.000 0.229 236 R C 1.412 177.698 176.300 -0.023 0.000 1.120 236 R CA 1.604 57.691 56.100 -0.021 0.000 0.967 236 R CB -0.257 30.040 30.300 -0.006 0.000 0.862 236 R HN -0.044 nan 8.270 nan 0.000 0.436 237 D N 1.615 121.998 120.400 -0.029 0.000 2.149 237 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 237 D C 1.963 178.225 176.300 -0.064 0.000 0.990 237 D CA 1.803 55.781 54.000 -0.036 0.000 0.839 237 D CB -0.234 40.544 40.800 -0.036 0.000 0.948 237 D HN 0.465 nan 8.370 nan 0.000 0.460 238 A N 0.762 123.526 122.820 -0.094 0.000 1.930 238 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 238 A C 2.093 179.635 177.584 -0.071 0.000 1.175 238 A CA 1.399 53.353 52.037 -0.138 0.000 0.627 238 A CB -0.478 18.420 19.000 -0.171 0.000 0.815 238 A HN 0.178 nan 8.150 nan 0.000 0.443 239 E N -0.389 119.788 120.200 -0.039 0.000 2.051 239 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 239 E C 2.131 178.758 176.600 0.045 0.000 0.991 239 E CA 1.383 57.790 56.400 0.011 0.000 0.799 239 E CB -0.117 29.582 29.700 -0.001 0.000 0.748 239 E HN 0.602 nan 8.360 nan 0.000 0.449 240 K N 0.864 121.272 120.400 0.013 0.000 2.057 240 K HA -0.142 4.177 4.320 -0.000 0.000 0.207 240 K C 2.178 178.787 176.600 0.015 0.000 1.049 240 K CA 1.165 57.459 56.287 0.013 0.000 0.931 240 K CB -0.208 32.293 32.500 0.001 0.000 0.714 240 K HN 0.082 nan 8.250 nan 0.000 0.440 241 V N 0.925 120.843 119.914 0.006 0.000 2.548 241 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 241 V C 2.224 178.338 176.094 0.032 0.000 1.055 241 V CA 2.289 64.591 62.300 0.004 0.000 1.065 241 V CB -0.451 31.355 31.823 -0.028 0.000 0.681 241 V HN 0.488 nan 8.190 nan 0.000 0.462 242 H N 0.546 119.594 119.070 -0.036 0.000 2.326 242 H HA -0.072 4.484 4.556 -0.000 0.000 0.301 242 H C 2.432 177.775 175.328 0.025 0.000 1.081 242 H CA 2.242 58.299 56.048 0.015 0.000 1.334 242 H CB -0.086 29.689 29.762 0.021 0.000 1.385 242 H HN 0.343 nan 8.280 nan 0.000 0.504 243 R N 0.091 120.596 120.500 0.007 0.000 2.094 243 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 243 R C 2.540 178.797 176.300 -0.071 0.000 1.137 243 R CA 1.825 57.901 56.100 -0.040 0.000 0.943 243 R CB -0.418 29.892 30.300 0.017 0.000 0.850 243 R HN 0.506 nan 8.270 nan 0.000 0.433 244 Q N 0.098 119.870 119.800 -0.047 0.000 2.197 244 Q HA -0.181 4.159 4.340 -0.000 0.000 0.207 244 Q C 1.829 177.778 176.000 -0.084 0.000 0.984 244 Q CA 1.191 56.965 55.803 -0.048 0.000 0.869 244 Q CB 0.078 28.800 28.738 -0.026 0.000 0.906 244 Q HN 0.143 nan 8.270 nan 0.000 0.426 245 L N -0.643 120.492 121.223 -0.147 0.000 2.162 245 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 245 L C 1.998 178.743 176.870 -0.209 0.000 1.086 245 L CA 1.287 55.973 54.840 -0.257 0.000 0.778 245 L CB -0.550 41.202 42.059 -0.512 0.000 0.928 245 L HN 0.316 nan 8.230 nan 0.000 0.446 246 M N -0.716 118.766 119.600 -0.197 0.000 2.159 246 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 246 M C 2.097 178.365 176.300 -0.052 0.000 1.063 246 M CA 1.313 56.552 55.300 -0.102 0.000 1.110 246 M CB -0.916 31.585 32.600 -0.165 0.000 1.374 246 M HN 0.304 nan 8.290 nan 0.000 0.411 247 E N -0.421 119.744 120.200 -0.058 0.000 2.028 247 E HA -0.235 4.114 4.350 -0.000 0.000 0.191 247 E C 2.016 178.597 176.600 -0.031 0.000 0.988 247 E CA 1.027 57.406 56.400 -0.035 0.000 0.799 247 E CB -0.235 29.446 29.700 -0.031 0.000 0.755 247 E HN 0.553 nan 8.360 nan 0.000 0.447 248 Q N 0.052 119.827 119.800 -0.042 0.000 2.297 248 Q HA -0.149 4.190 4.340 -0.000 0.000 0.208 248 Q C 1.902 177.884 176.000 -0.031 0.000 0.981 248 Q CA 1.247 57.028 55.803 -0.037 0.000 0.876 248 Q CB 0.064 28.774 28.738 -0.047 0.000 0.921 248 Q HN 0.116 nan 8.270 nan 0.000 0.446 249 T N -0.184 114.358 114.554 -0.019 0.000 3.054 249 T HA -0.038 4.312 4.350 -0.000 0.000 0.259 249 T C 1.098 175.793 174.700 -0.007 0.000 1.092 249 T CA 0.958 63.059 62.100 0.001 0.000 1.121 249 T CB 0.150 69.061 68.868 0.070 0.000 0.912 249 T HN 0.509 nan 8.240 nan 0.000 0.489 250 E N -0.337 119.857 120.200 -0.010 0.000 2.431 250 E HA 0.185 4.535 4.350 -0.000 0.000 0.200 250 E C 1.965 178.557 176.600 -0.012 0.000 0.995 250 E CA 0.646 57.040 56.400 -0.010 0.000 0.915 250 E CB -0.130 29.565 29.700 -0.007 0.000 0.930 250 E HN 0.554 nan 8.360 nan 0.000 0.496 251 E N 1.872 122.063 120.200 -0.015 0.000 2.208 251 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 251 E C 1.193 177.784 176.600 -0.016 0.000 0.988 251 E CA 0.991 57.383 56.400 -0.014 0.000 0.828 251 E CB 0.040 29.731 29.700 -0.015 0.000 0.763 251 E HN 0.150 nan 8.360 nan 0.000 0.478 252 S N -1.223 114.464 115.700 -0.021 0.000 2.519 252 S HA 0.453 4.923 4.470 -0.000 0.000 0.309 252 S C 0.621 175.204 174.600 -0.027 0.000 1.100 252 S CA 0.105 58.290 58.200 -0.024 0.000 1.059 252 S CB 1.685 64.866 63.200 -0.031 0.000 1.008 252 S HN 0.172 nan 8.310 nan 0.000 0.478 253 S N 2.880 118.566 115.700 -0.024 0.000 2.478 253 S HA 0.078 4.548 4.470 -0.000 0.000 0.222 253 S C 1.540 176.122 174.600 -0.029 0.000 1.008 253 S CA 0.628 58.814 58.200 -0.023 0.000 0.928 253 S CB -0.193 62.996 63.200 -0.017 0.000 0.781 253 S HN 0.870 nan 8.310 nan 0.000 0.518 254 E N 0.918 121.099 120.200 -0.032 0.000 2.072 254 E HA -0.070 4.279 4.350 -0.000 0.000 0.191 254 E C 1.810 178.374 176.600 -0.060 0.000 0.985 254 E CA 1.083 57.461 56.400 -0.038 0.000 0.801 254 E CB -0.144 29.536 29.700 -0.033 0.000 0.750 254 E HN 0.521 nan 8.360 nan 0.000 0.452 255 I N 1.139 121.665 120.570 -0.074 0.000 2.264 255 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 255 I C 2.802 178.854 176.117 -0.109 0.000 1.111 255 I CA 1.318 62.546 61.300 -0.119 0.000 1.382 255 I CB -0.347 37.588 38.000 -0.110 0.000 1.060 255 I HN 0.310 nan 8.210 nan 0.000 0.418 256 Q N 0.967 120.729 119.800 -0.063 0.000 2.124 256 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 256 Q C 2.376 178.348 176.000 -0.046 0.000 0.977 256 Q CA 1.460 57.236 55.803 -0.046 0.000 0.850 256 Q CB 0.015 28.736 28.738 -0.028 0.000 0.901 256 Q HN 0.400 nan 8.270 nan 0.000 0.429 257 R N -0.471 120.003 120.500 -0.044 0.000 2.066 257 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 257 R C 2.194 178.472 176.300 -0.036 0.000 1.131 257 R CA 1.333 57.414 56.100 -0.032 0.000 0.955 257 R CB -0.097 30.188 30.300 -0.024 0.000 0.851 257 R HN 0.148 nan 8.270 nan 0.000 0.432 258 V N 0.414 120.292 119.914 -0.060 0.000 2.332 258 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 258 V C 2.353 178.405 176.094 -0.070 0.000 1.055 258 V CA 1.724 63.983 62.300 -0.068 0.000 1.038 258 V CB -0.309 31.437 31.823 -0.128 0.000 0.651 258 V HN 0.200 nan 8.190 nan 0.000 0.450 259 V N 0.850 120.697 119.914 -0.112 0.000 2.358 259 V HA -0.129 3.990 4.120 -0.000 0.000 0.246 259 V C 2.652 178.726 176.094 -0.034 0.000 1.047 259 V CA 2.091 64.345 62.300 -0.077 0.000 1.035 259 V CB -1.380 30.391 31.823 -0.087 0.000 0.658 259 V HN 0.602 nan 8.190 nan 0.000 0.452 260 G N -0.364 108.417 108.800 -0.032 0.000 2.422 260 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 260 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 260 G C 1.766 176.669 174.900 0.005 0.000 1.146 260 G CA 1.108 46.198 45.100 -0.016 0.000 0.769 260 G HN 0.594 nan 8.290 nan 0.000 0.547 261 A N 0.775 123.602 122.820 0.011 0.000 1.858 261 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 261 A C 2.442 180.059 177.584 0.055 0.000 1.190 261 A CA 1.391 53.445 52.037 0.029 0.000 0.617 261 A CB -0.563 18.452 19.000 0.026 0.000 0.827 261 A HN 0.336 nan 8.150 nan 0.000 0.443 262 L N -0.604 120.663 121.223 0.073 0.000 2.079 262 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 262 L C 2.633 179.575 176.870 0.121 0.000 1.081 262 L CA 1.690 56.602 54.840 0.121 0.000 0.752 262 L CB -0.615 41.545 42.059 0.168 0.000 0.896 262 L HN 0.496 nan 8.230 nan 0.000 0.433 263 E N -0.576 119.660 120.200 0.059 0.000 2.085 263 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 263 E C 2.314 178.967 176.600 0.090 0.000 0.994 263 E CA 1.096 57.515 56.400 0.031 0.000 0.801 263 E CB 0.001 29.690 29.700 -0.018 0.000 0.743 263 E HN 0.439 nan 8.360 nan 0.000 0.453 264 Q N 0.323 120.168 119.800 0.075 0.000 2.096 264 Q HA -0.114 4.226 4.340 -0.000 0.000 0.197 264 Q C 2.064 178.122 176.000 0.097 0.000 0.964 264 Q CA 0.938 56.787 55.803 0.076 0.000 0.838 264 Q CB -0.174 28.593 28.738 0.047 0.000 0.906 264 Q HN 0.347 nan 8.270 nan 0.000 0.444 265 Q N -0.501 119.359 119.800 0.099 0.000 2.096 265 Q HA -0.237 4.103 4.340 -0.000 0.000 0.208 265 Q C 1.923 177.998 176.000 0.125 0.000 0.993 265 Q CA 1.816 57.676 55.803 0.095 0.000 0.862 265 Q CB -0.221 28.573 28.738 0.093 0.000 0.915 265 Q HN 0.389 nan 8.270 nan 0.000 0.416 266 Y N 1.218 121.541 120.300 0.039 0.000 2.036 266 Y HA -0.287 4.262 4.550 -0.000 0.000 0.273 266 Y C 1.867 177.787 175.900 0.032 0.000 1.135 266 Y CA 2.207 60.331 58.100 0.040 0.000 1.106 266 Y CB -0.216 38.269 38.460 0.041 0.000 0.976 266 Y HN 0.201 nan 8.280 nan 0.000 0.483 267 D N -0.551 120.065 120.400 0.361 0.000 2.149 267 D HA -0.213 4.427 4.640 -0.000 0.000 0.198 267 D C 2.378 178.742 176.300 0.106 0.000 0.990 267 D CA 1.445 55.585 54.000 0.232 0.000 0.839 267 D CB -0.520 40.376 40.800 0.160 0.000 0.948 267 D HN 0.344 nan 8.370 nan 0.000 0.460 268 S N 0.668 116.418 115.700 0.083 0.000 2.404 268 S HA -0.235 4.235 4.470 -0.000 0.000 0.216 268 S C 1.759 176.379 174.600 0.034 0.000 1.039 268 S CA 1.351 59.581 58.200 0.050 0.000 1.062 268 S CB -0.372 62.854 63.200 0.044 0.000 1.046 268 S HN 0.223 nan 8.310 nan 0.000 0.415 269 E N 0.868 121.079 120.200 0.018 0.000 2.331 269 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 269 E C 2.017 178.609 176.600 -0.015 0.000 1.008 269 E CA 1.018 57.425 56.400 0.012 0.000 0.843 269 E CB -0.425 29.266 29.700 -0.016 0.000 0.761 269 E HN 0.562 nan 8.360 nan 0.000 0.507 270 L N 1.213 122.396 121.223 -0.067 0.000 2.046 270 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 270 L C 2.222 179.078 176.870 -0.023 0.000 1.077 270 L CA 1.927 56.716 54.840 -0.085 0.000 0.747 270 L CB -0.213 41.820 42.059 -0.044 0.000 0.896 270 L HN 0.020 nan 8.230 nan 0.000 0.432 271 E N -0.405 119.799 120.200 0.007 0.000 2.057 271 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 271 E C 2.392 179.004 176.600 0.020 0.000 0.959 271 E CA 0.307 56.713 56.400 0.009 0.000 0.828 271 E CB -0.326 29.385 29.700 0.019 0.000 0.800 271 E HN 0.470 nan 8.360 nan 0.000 0.460 272 R N -0.561 119.964 120.500 0.041 0.000 2.159 272 R HA -0.229 4.111 4.340 -0.000 0.000 0.252 272 R C 0.257 176.634 176.300 0.128 0.000 1.144 272 R CA 1.677 57.817 56.100 0.067 0.000 0.961 272 R CB -0.300 30.037 30.300 0.063 0.000 0.877 272 R HN 0.215 nan 8.270 nan 0.000 0.444 273 Y N 1.256 121.537 120.300 -0.032 0.000 2.842 273 Y HA 0.387 4.937 4.550 -0.000 0.000 0.334 273 Y C -0.407 175.469 175.900 -0.041 0.000 1.019 273 Y CA -0.796 57.284 58.100 -0.034 0.000 1.258 273 Y CB 0.033 38.471 38.460 -0.036 0.000 1.106 273 Y HN 0.100 nan 8.280 nan 0.000 0.545 274 R N 0.000 120.346 120.500 -0.257 0.000 2.786 274 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 274 R CA 0.000 55.952 56.100 -0.247 0.000 0.921 274 R CB 0.000 30.227 30.300 -0.122 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535