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 3gk0_1_D DATA FIRST_RESID 9 DATA SEQUENCE AAIDLGVNID HVATLRNARG TAYPDPVRAA LAAEDAGADA ITLHLREDRR DATA SEQUENCE HIVDADVRTL RPRVKTRMNL ECAVTPEMLD IACEIRPHDA CLVPEKRSEL DATA SEQUENCE TTEGGLDVVG HFDAVRAACK QLADAGVRVS LFIDPDEAQI RAAHETGAPV DATA SEQUENCE IELHTGRYAD AHDAAEQQRE FERIATGVDA GIALGLKVNA GHGLHYTNVQ DATA SEQUENCE AIAALPGIAE LNIGHAIVAH AVFVGWDNAV REMKAIMVAA RVAALH 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.583 177.584 -0.002 0.000 1.274 9 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 9 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 10 A N 2.068 124.890 122.820 0.002 0.000 1.986 10 A HA 0.242 4.562 4.320 0.001 0.000 0.220 10 A C 0.992 178.569 177.584 -0.012 0.000 1.171 10 A CA 2.310 54.346 52.037 -0.001 0.000 0.640 10 A CB -0.187 18.816 19.000 0.005 0.000 0.811 10 A HN 1.876 nan 8.150 nan 0.000 0.451 11 I N -1.393 119.168 120.570 -0.014 0.000 2.775 11 I HA 0.341 4.512 4.170 0.001 0.000 0.295 11 I C -2.200 173.904 176.117 -0.022 0.000 1.287 11 I CA -0.992 60.295 61.300 -0.021 0.000 1.029 11 I CB 1.961 39.946 38.000 -0.025 0.000 1.282 11 I HN -0.065 nan 8.210 nan 0.000 0.426 12 D N 6.189 126.575 120.400 -0.024 0.000 2.210 12 D HA 0.464 5.105 4.640 0.001 0.000 0.249 12 D C -0.860 175.420 176.300 -0.032 0.000 1.062 12 D CA 0.108 54.092 54.000 -0.026 0.000 0.891 12 D CB 2.043 42.829 40.800 -0.024 0.000 1.186 12 D HN 0.337 nan 8.370 nan 0.000 0.432 13 L N 1.432 122.633 121.223 -0.036 0.000 2.305 13 L HA 0.636 4.976 4.340 0.001 0.000 0.284 13 L C -0.085 176.762 176.870 -0.038 0.000 1.013 13 L CA -0.392 54.421 54.840 -0.044 0.000 0.819 13 L CB 1.511 43.535 42.059 -0.058 0.000 1.227 13 L HN 0.342 nan 8.230 nan 0.000 0.417 14 G N 4.838 113.617 108.800 -0.034 0.000 2.335 14 G HA2 0.542 4.502 3.960 0.001 0.000 0.314 14 G HA3 0.542 4.502 3.960 0.001 0.000 0.314 14 G C -1.114 173.773 174.900 -0.022 0.000 1.129 14 G CA -0.436 44.650 45.100 -0.023 0.000 0.912 14 G HN 0.490 nan 8.290 nan 0.000 0.443 15 V N 4.019 123.931 119.914 -0.003 0.000 2.383 15 V HA 0.218 4.338 4.120 0.001 0.000 0.275 15 V C 0.217 176.349 176.094 0.064 0.000 1.036 15 V CA -1.133 61.178 62.300 0.018 0.000 0.889 15 V CB 1.266 33.104 31.823 0.025 0.000 0.985 15 V HN 0.772 nan 8.190 nan 0.000 0.459 16 N N 4.952 123.680 118.700 0.047 0.000 2.455 16 N HA 0.304 5.044 4.740 0.001 0.000 0.280 16 N C 0.490 176.049 175.510 0.080 0.000 1.055 16 N CA -0.414 52.651 53.050 0.025 0.000 0.961 16 N CB 1.682 40.139 38.487 -0.050 0.000 1.121 16 N HN 0.769 nan 8.380 nan 0.000 0.476 17 I N -0.284 120.320 120.570 0.056 0.000 4.018 17 I HA 0.234 4.404 4.170 0.001 0.000 0.337 17 I C 0.171 176.268 176.117 -0.033 0.000 1.327 17 I CA -0.289 61.044 61.300 0.054 0.000 1.100 17 I CB 0.220 38.244 38.000 0.039 0.000 1.025 17 I HN 0.154 nan 8.210 nan 0.000 0.396 18 D N 2.043 122.374 120.400 -0.116 0.000 2.149 18 D HA -0.255 4.386 4.640 0.001 0.000 0.194 18 D C 1.744 177.998 176.300 -0.077 0.000 1.001 18 D CA 1.979 55.802 54.000 -0.296 0.000 0.849 18 D CB -0.542 39.882 40.800 -0.627 0.000 0.939 18 D HN 0.640 nan 8.370 nan 0.000 0.449 19 H N -0.732 118.263 119.070 -0.126 0.000 2.548 19 H HA 0.115 4.671 4.556 0.001 0.000 0.265 19 H C 1.924 177.231 175.328 -0.036 0.000 0.969 19 H CA -0.371 55.660 56.048 -0.030 0.000 1.155 19 H CB 0.733 30.544 29.762 0.082 0.000 1.394 19 H HN -0.029 nan 8.280 nan 0.000 0.570 20 V N 1.008 120.939 119.914 0.028 0.000 2.307 20 V HA -0.247 3.874 4.120 0.001 0.000 0.245 20 V C 2.701 178.767 176.094 -0.046 0.000 1.045 20 V CA 1.729 63.980 62.300 -0.082 0.000 1.024 20 V CB -0.714 30.972 31.823 -0.228 0.000 0.651 20 V HN 0.502 nan 8.190 nan 0.000 0.449 21 A N -0.194 122.616 122.820 -0.018 0.000 1.972 21 A HA -0.221 4.099 4.320 0.001 0.000 0.219 21 A C 2.377 179.986 177.584 0.042 0.000 1.169 21 A CA 2.392 54.438 52.037 0.015 0.000 0.635 21 A CB -0.945 18.091 19.000 0.059 0.000 0.810 21 A HN 0.518 nan 8.150 nan 0.000 0.446 22 T N 0.476 115.064 114.554 0.057 0.000 2.684 22 T HA -0.143 4.207 4.350 0.001 0.000 0.267 22 T C 1.734 176.432 174.700 -0.004 0.000 1.036 22 T CA 1.534 63.649 62.100 0.025 0.000 1.148 22 T CB -0.309 68.518 68.868 -0.068 0.000 0.863 22 T HN 0.216 nan 8.240 nan 0.000 0.436 23 L N 1.091 122.308 121.223 -0.011 0.000 2.017 23 L HA -0.000 4.340 4.340 0.001 0.000 0.208 23 L C 2.567 179.427 176.870 -0.016 0.000 1.073 23 L CA 1.581 56.410 54.840 -0.018 0.000 0.745 23 L CB -1.157 40.885 42.059 -0.027 0.000 0.894 23 L HN 0.223 nan 8.230 nan 0.000 0.432 24 R N -0.169 120.319 120.500 -0.020 0.000 2.083 24 R HA -0.179 4.162 4.340 0.001 0.000 0.237 24 R C 1.908 178.194 176.300 -0.023 0.000 1.137 24 R CA 1.761 57.846 56.100 -0.026 0.000 0.951 24 R CB -0.086 30.185 30.300 -0.049 0.000 0.851 24 R HN 0.372 nan 8.270 nan 0.000 0.434 25 N N 0.553 119.244 118.700 -0.015 0.000 2.381 25 N HA -0.096 4.644 4.740 0.001 0.000 0.182 25 N C 1.364 176.865 175.510 -0.015 0.000 1.025 25 N CA 1.197 54.238 53.050 -0.015 0.000 0.888 25 N CB -0.242 38.242 38.487 -0.005 0.000 0.965 25 N HN 0.330 nan 8.380 nan 0.000 0.438 26 A N 0.294 123.106 122.820 -0.012 0.000 2.015 26 A HA -0.060 4.260 4.320 0.001 0.000 0.219 26 A C 2.274 179.852 177.584 -0.010 0.000 1.163 26 A CA 1.361 53.391 52.037 -0.012 0.000 0.646 26 A CB -0.160 18.833 19.000 -0.011 0.000 0.806 26 A HN 0.178 nan 8.150 nan 0.000 0.448 27 R N -2.014 118.481 120.500 -0.009 0.000 2.142 27 R HA 0.279 4.619 4.340 0.001 0.000 0.204 27 R C 1.319 177.614 176.300 -0.009 0.000 1.059 27 R CA 1.498 57.595 56.100 -0.005 0.000 1.055 27 R CB -0.135 30.167 30.300 0.004 0.000 0.976 27 R HN 0.795 nan 8.270 nan 0.000 0.483 28 G N 0.064 108.853 108.800 -0.018 0.000 2.175 28 G HA2 -0.291 3.670 3.960 0.001 0.000 0.244 28 G HA3 -0.291 3.670 3.960 0.001 0.000 0.244 28 G C 0.275 175.154 174.900 -0.035 0.000 0.982 28 G CA 0.615 45.700 45.100 -0.026 0.000 0.641 28 G HN 0.696 nan 8.290 nan 0.000 0.527 29 T N -2.541 111.994 114.554 -0.032 0.000 2.852 29 T HA 0.728 5.078 4.350 0.001 0.000 0.281 29 T C 1.594 176.195 174.700 -0.165 0.000 0.993 29 T CA 0.505 62.572 62.100 -0.054 0.000 0.933 29 T CB 1.632 70.525 68.868 0.041 0.000 1.187 29 T HN 1.347 nan 8.240 nan 0.000 0.559 30 A N -0.538 122.055 122.820 -0.377 0.000 2.238 30 A HA 0.322 4.642 4.320 0.001 0.000 0.208 30 A C -0.152 177.003 177.584 -0.715 0.000 1.177 30 A CA -0.046 51.630 52.037 -0.602 0.000 0.804 30 A CB -0.908 17.618 19.000 -0.790 0.000 0.823 30 A HN 0.737 nan 8.150 nan 0.000 0.482 31 Y N -0.228 120.047 120.300 -0.043 0.000 2.446 31 Y HA 0.455 5.006 4.550 0.001 0.000 0.345 31 Y C -2.280 173.584 175.900 -0.060 0.000 0.984 31 Y CA -2.947 55.120 58.100 -0.056 0.000 1.058 31 Y CB 1.459 39.889 38.460 -0.050 0.000 1.220 31 Y HN -0.001 nan 8.280 nan 0.000 0.455 32 P HA -0.042 nan 4.420 nan 0.000 0.268 32 P C -0.802 176.486 177.300 -0.021 0.000 1.204 32 P CA 0.012 63.141 63.100 0.048 0.000 0.768 32 P CB 1.036 32.702 31.700 -0.056 0.000 0.842 33 D N 4.357 124.759 120.400 0.004 0.000 2.339 33 D HA 0.147 4.788 4.640 0.001 0.000 0.241 33 D C -1.562 174.669 176.300 -0.114 0.000 1.183 33 D CA -2.369 51.592 54.000 -0.066 0.000 0.859 33 D CB 0.637 41.433 40.800 -0.008 0.000 1.067 33 D HN 0.087 nan 8.370 nan 0.000 0.484 34 P HA -0.146 nan 4.420 nan 0.000 0.218 34 P C 1.442 178.688 177.300 -0.090 0.000 1.148 34 P CA 0.472 63.499 63.100 -0.122 0.000 0.822 34 P CB 0.341 31.998 31.700 -0.072 0.000 0.784 35 V N 0.038 119.917 119.914 -0.059 0.000 2.307 35 V HA -0.210 3.910 4.120 0.001 0.000 0.245 35 V C 2.706 178.787 176.094 -0.022 0.000 1.045 35 V CA 1.826 64.109 62.300 -0.027 0.000 1.024 35 V CB -0.992 30.820 31.823 -0.019 0.000 0.651 35 V HN 0.062 nan 8.190 nan 0.000 0.449 36 R N 0.551 121.029 120.500 -0.037 0.000 2.083 36 R HA -0.193 4.147 4.340 0.001 0.000 0.237 36 R C 2.326 178.589 176.300 -0.062 0.000 1.137 36 R CA 1.834 57.916 56.100 -0.031 0.000 0.951 36 R CB -0.572 29.711 30.300 -0.028 0.000 0.851 36 R HN 0.452 nan 8.270 nan 0.000 0.434 37 A N 0.734 123.436 122.820 -0.196 0.000 1.917 37 A HA -0.210 4.110 4.320 0.001 0.000 0.219 37 A C 2.389 180.010 177.584 0.060 0.000 1.182 37 A CA 2.090 53.890 52.037 -0.394 0.000 0.633 37 A CB -0.941 17.643 19.000 -0.694 0.000 0.819 37 A HN 0.606 nan 8.150 nan 0.000 0.448 38 A N -0.601 122.256 122.820 0.061 0.000 1.897 38 A HA 0.068 4.389 4.320 0.001 0.000 0.215 38 A C 2.156 179.826 177.584 0.142 0.000 1.181 38 A CA 1.394 53.514 52.037 0.139 0.000 0.620 38 A CB -0.523 18.522 19.000 0.076 0.000 0.821 38 A HN 0.474 nan 8.150 nan 0.000 0.443 39 L N -0.871 120.411 121.223 0.100 0.000 2.109 39 L HA -0.090 4.250 4.340 0.001 0.000 0.207 39 L C 2.986 179.927 176.870 0.118 0.000 1.086 39 L CA 0.869 55.762 54.840 0.088 0.000 0.760 39 L CB -0.504 41.590 42.059 0.059 0.000 0.910 39 L HN 0.406 nan 8.230 nan 0.000 0.437 40 A N 0.214 123.134 122.820 0.168 0.000 1.969 40 A HA -0.074 4.246 4.320 0.001 0.000 0.218 40 A C 2.544 180.282 177.584 0.257 0.000 1.169 40 A CA 1.478 53.648 52.037 0.222 0.000 0.635 40 A CB -0.512 18.663 19.000 0.293 0.000 0.810 40 A HN 0.370 nan 8.150 nan 0.000 0.445 41 A N 0.038 123.070 122.820 0.353 0.000 1.898 41 A HA -0.159 4.161 4.320 0.001 0.000 0.216 41 A C 1.892 179.519 177.584 0.073 0.000 1.181 41 A CA 1.563 53.714 52.037 0.191 0.000 0.620 41 A CB -0.501 18.662 19.000 0.272 0.000 0.819 41 A HN 0.621 nan 8.150 nan 0.000 0.442 42 E N -0.083 120.169 120.200 0.087 0.000 2.110 42 E HA -0.185 4.166 4.350 0.001 0.000 0.193 42 E C 1.186 177.806 176.600 0.033 0.000 0.988 42 E CA 1.142 57.568 56.400 0.043 0.000 0.804 42 E CB -0.198 29.526 29.700 0.041 0.000 0.745 42 E HN 0.525 nan 8.360 nan 0.000 0.458 43 D N 0.118 120.549 120.400 0.051 0.000 2.264 43 D HA -0.072 4.569 4.640 0.001 0.000 0.208 43 D C 1.239 177.554 176.300 0.025 0.000 0.966 43 D CA 0.802 54.826 54.000 0.040 0.000 0.864 43 D CB 0.108 40.941 40.800 0.055 0.000 0.933 43 D HN 0.129 nan 8.370 nan 0.000 0.499 44 A N -0.709 122.120 122.820 0.015 0.000 2.423 44 A HA 0.531 4.851 4.320 0.001 0.000 0.246 44 A C 1.528 179.094 177.584 -0.029 0.000 1.278 44 A CA 0.675 52.705 52.037 -0.013 0.000 0.903 44 A CB 0.314 19.287 19.000 -0.044 0.000 0.997 44 A HN 0.197 nan 8.150 nan 0.000 0.510 45 G N -1.893 106.895 108.800 -0.019 0.000 2.205 45 G HA2 0.186 4.147 3.960 0.001 0.000 0.180 45 G HA3 0.186 4.147 3.960 0.001 0.000 0.180 45 G C 0.442 175.324 174.900 -0.029 0.000 1.004 45 G CA -0.064 45.023 45.100 -0.023 0.000 0.670 45 G HN 1.466 nan 8.290 nan 0.000 0.496 46 A N 0.499 123.300 122.820 -0.032 0.000 2.498 46 A HA 0.520 4.840 4.320 0.001 0.000 0.239 46 A C 1.022 178.592 177.584 -0.023 0.000 1.068 46 A CA 0.945 52.964 52.037 -0.030 0.000 0.766 46 A CB 0.266 19.256 19.000 -0.017 0.000 1.003 46 A HN 0.230 nan 8.150 nan 0.000 0.497 47 D N 0.468 120.851 120.400 -0.029 0.000 2.367 47 D HA 0.356 4.996 4.640 0.001 0.000 0.207 47 D C 0.466 176.737 176.300 -0.047 0.000 1.034 47 D CA 1.383 55.362 54.000 -0.036 0.000 0.861 47 D CB 0.490 41.269 40.800 -0.034 0.000 0.943 47 D HN 0.712 nan 8.370 nan 0.000 0.515 48 A N 0.459 123.258 122.820 -0.035 0.000 2.612 48 A HA 0.524 4.845 4.320 0.001 0.000 0.293 48 A C -1.701 175.881 177.584 -0.004 0.000 1.075 48 A CA -0.594 51.421 52.037 -0.036 0.000 0.680 48 A CB 1.503 20.481 19.000 -0.037 0.000 1.279 48 A HN -0.072 nan 8.150 nan 0.000 0.411 49 I N 1.505 122.081 120.570 0.011 0.000 2.404 49 I HA 0.521 4.691 4.170 0.001 0.000 0.293 49 I C 0.051 176.188 176.117 0.034 0.000 0.992 49 I CA -0.105 61.219 61.300 0.041 0.000 1.149 49 I CB 1.237 39.273 38.000 0.059 0.000 1.315 49 I HN 0.609 nan 8.210 nan 0.000 0.446 50 T N 7.744 122.317 114.554 0.032 0.000 2.823 50 T HA 0.814 5.164 4.350 0.001 0.000 0.279 50 T C -0.219 174.496 174.700 0.024 0.000 0.998 50 T CA -0.548 61.561 62.100 0.016 0.000 0.994 50 T CB 1.594 70.456 68.868 -0.010 0.000 0.960 50 T HN 0.532 nan 8.240 nan 0.000 0.448 51 L N 0.809 122.052 121.223 0.034 0.000 2.505 51 L HA 0.598 4.938 4.340 0.001 0.000 0.259 51 L C -1.111 175.834 176.870 0.124 0.000 0.952 51 L CA -1.013 53.863 54.840 0.060 0.000 0.840 51 L CB 2.340 44.434 42.059 0.058 0.000 1.358 51 L HN 0.758 nan 8.230 nan 0.000 0.409 52 H N 3.956 123.047 119.070 0.034 0.000 2.725 52 H HA 0.392 4.948 4.556 0.001 0.000 0.283 52 H C -1.174 174.239 175.328 0.142 0.000 1.110 52 H CA -0.796 55.300 56.048 0.080 0.000 1.289 52 H CB 1.626 31.447 29.762 0.098 0.000 1.400 52 H HN 0.703 nan 8.280 nan 0.000 0.493 53 L N 6.898 128.264 121.223 0.238 0.000 2.454 53 L HA 0.183 4.524 4.340 0.001 0.000 0.284 53 L C 0.163 177.051 176.870 0.030 0.000 1.139 53 L CA -0.048 54.849 54.840 0.095 0.000 0.911 53 L CB -0.353 41.752 42.059 0.078 0.000 1.262 53 L HN 0.661 nan 8.230 nan 0.000 0.453 54 R N 2.425 122.805 120.500 -0.201 0.000 2.641 54 R HA -0.010 4.330 4.340 0.001 0.000 0.269 54 R C 0.978 177.211 176.300 -0.112 0.000 1.074 54 R CA -0.340 55.602 56.100 -0.264 0.000 1.133 54 R CB 0.854 30.882 30.300 -0.453 0.000 1.029 54 R HN 0.563 nan 8.270 nan 0.000 0.488 55 E N 1.288 121.449 120.200 -0.064 0.000 2.153 55 E HA -0.211 4.139 4.350 0.001 0.000 0.194 55 E C 0.554 177.119 176.600 -0.059 0.000 0.988 55 E CA 1.718 58.095 56.400 -0.039 0.000 0.811 55 E CB 0.135 29.824 29.700 -0.017 0.000 0.746 55 E HN 0.621 nan 8.360 nan 0.000 0.466 56 D N -0.344 120.003 120.400 -0.088 0.000 2.349 56 D HA -0.100 4.541 4.640 0.001 0.000 0.224 56 D C -0.055 176.178 176.300 -0.112 0.000 1.029 56 D CA -0.019 53.927 54.000 -0.090 0.000 0.879 56 D CB 0.026 40.771 40.800 -0.092 0.000 0.906 56 D HN -0.041 nan 8.370 nan 0.000 0.528 57 R N 0.035 120.457 120.500 -0.130 0.000 3.405 57 R HA -0.249 4.092 4.340 0.001 0.000 0.258 57 R C 1.068 177.271 176.300 -0.162 0.000 1.030 57 R CA 0.729 56.754 56.100 -0.124 0.000 0.691 57 R CB -2.883 27.375 30.300 -0.071 0.000 1.093 57 R HN 0.473 nan 8.270 nan 0.000 0.448 58 R N 0.374 120.704 120.500 -0.283 0.000 2.075 58 R HA -0.151 4.189 4.340 0.001 0.000 0.232 58 R C 1.604 177.769 176.300 -0.226 0.000 1.126 58 R CA 2.238 58.165 56.100 -0.288 0.000 0.963 58 R CB 0.095 30.167 30.300 -0.381 0.000 0.858 58 R HN 0.719 nan 8.270 nan 0.000 0.435 59 H N -1.586 117.455 119.070 -0.049 0.000 2.772 59 H HA 0.290 4.847 4.556 0.001 0.000 0.222 59 H C 0.375 175.687 175.328 -0.027 0.000 1.135 59 H CA -0.628 55.405 56.048 -0.024 0.000 1.513 59 H CB -0.376 29.398 29.762 0.020 0.000 1.377 59 H HN -0.134 nan 8.280 nan 0.000 0.524 60 I N 4.143 124.922 120.570 0.349 0.000 2.710 60 I HA 0.124 4.295 4.170 0.001 0.000 0.286 60 I C 0.542 176.695 176.117 0.060 0.000 1.181 60 I CA -0.042 61.353 61.300 0.158 0.000 1.430 60 I CB 0.652 38.753 38.000 0.169 0.000 1.367 60 I HN 0.353 nan 8.210 nan 0.000 0.577 61 V N 2.791 122.719 119.914 0.024 0.000 3.103 61 V HA 0.493 4.614 4.120 0.001 0.000 0.318 61 V C 0.648 176.743 176.094 0.002 0.000 1.114 61 V CA -0.691 61.608 62.300 -0.002 0.000 1.020 61 V CB 1.543 33.356 31.823 -0.016 0.000 1.085 61 V HN 0.643 nan 8.190 nan 0.000 0.446 62 D N 1.753 122.151 120.400 -0.004 0.000 2.123 62 D HA -0.104 4.536 4.640 0.001 0.000 0.196 62 D C 2.061 178.360 176.300 -0.002 0.000 0.992 62 D CA 2.353 56.353 54.000 -0.001 0.000 0.833 62 D CB -0.228 40.569 40.800 -0.005 0.000 0.954 62 D HN 0.852 nan 8.370 nan 0.000 0.455 63 A N 0.786 123.601 122.820 -0.009 0.000 1.972 63 A HA -0.188 4.132 4.320 0.001 0.000 0.219 63 A C 1.675 179.253 177.584 -0.010 0.000 1.169 63 A CA 1.525 53.555 52.037 -0.012 0.000 0.635 63 A CB -0.351 18.637 19.000 -0.021 0.000 0.810 63 A HN 0.052 nan 8.150 nan 0.000 0.446 64 D N 0.002 120.396 120.400 -0.009 0.000 2.104 64 D HA -0.124 4.516 4.640 0.001 0.000 0.194 64 D C 2.099 178.403 176.300 0.008 0.000 0.994 64 D CA 1.672 55.669 54.000 -0.005 0.000 0.830 64 D CB -0.496 40.304 40.800 0.000 0.000 0.959 64 D HN 0.265 nan 8.370 nan 0.000 0.452 65 V N 1.170 121.093 119.914 0.015 0.000 2.307 65 V HA -0.192 3.928 4.120 0.001 0.000 0.245 65 V C 2.486 178.590 176.094 0.016 0.000 1.045 65 V CA 1.466 63.779 62.300 0.022 0.000 1.024 65 V CB -0.423 31.416 31.823 0.027 0.000 0.651 65 V HN 0.117 nan 8.190 nan 0.000 0.449 66 R N -0.077 120.428 120.500 0.009 0.000 2.092 66 R HA -0.117 4.224 4.340 0.001 0.000 0.231 66 R C 2.425 178.728 176.300 0.006 0.000 1.119 66 R CA 1.873 57.976 56.100 0.005 0.000 0.970 66 R CB -0.712 29.588 30.300 -0.000 0.000 0.864 66 R HN 0.507 nan 8.270 nan 0.000 0.440 67 T N 1.644 116.200 114.554 0.003 0.000 2.777 67 T HA -0.103 4.247 4.350 0.001 0.000 0.266 67 T C 1.714 176.421 174.700 0.012 0.000 1.040 67 T CA 0.844 62.946 62.100 0.004 0.000 1.141 67 T CB -0.168 68.698 68.868 -0.004 0.000 0.868 67 T HN 0.034 nan 8.240 nan 0.000 0.444 68 L N 1.381 122.614 121.223 0.016 0.000 2.093 68 L HA 0.086 4.426 4.340 0.001 0.000 0.208 68 L C 2.473 179.366 176.870 0.039 0.000 1.085 68 L CA 1.561 56.418 54.840 0.028 0.000 0.755 68 L CB -0.625 41.453 42.059 0.031 0.000 0.904 68 L HN 0.017 nan 8.230 nan 0.000 0.435 69 R N 0.725 121.246 120.500 0.035 0.000 2.096 69 R HA -0.118 4.222 4.340 0.001 0.000 0.240 69 R C -0.747 175.579 176.300 0.044 0.000 1.139 69 R CA 2.209 58.334 56.100 0.042 0.000 0.952 69 R CB -1.889 28.422 30.300 0.019 0.000 0.854 69 R HN 0.352 nan 8.270 nan 0.000 0.436 70 P HA -0.015 nan 4.420 nan 0.000 0.241 70 P C 0.232 177.554 177.300 0.037 0.000 1.191 70 P CA 0.897 64.014 63.100 0.028 0.000 0.771 70 P CB 0.198 31.907 31.700 0.016 0.000 0.929 71 R N -0.300 120.224 120.500 0.040 0.000 2.087 71 R HA 0.119 4.459 4.340 0.001 0.000 0.216 71 R C 0.784 177.113 176.300 0.049 0.000 1.114 71 R CA 0.031 56.154 56.100 0.039 0.000 1.002 71 R CB -1.140 29.180 30.300 0.033 0.000 0.903 71 R HN 0.018 nan 8.270 nan 0.000 0.445 72 V N 3.116 123.066 119.914 0.061 0.000 2.886 72 V HA -0.218 3.902 4.120 0.001 0.000 0.294 72 V C 1.745 177.871 176.094 0.053 0.000 1.219 72 V CA 1.714 64.052 62.300 0.064 0.000 1.334 72 V CB 0.250 32.131 31.823 0.097 0.000 0.828 72 V HN 0.536 nan 8.190 nan 0.000 0.480 73 K N 3.402 123.819 120.400 0.028 0.000 2.361 73 K HA 0.135 4.455 4.320 0.001 0.000 0.194 73 K C 1.284 177.874 176.600 -0.017 0.000 1.032 73 K CA 0.968 57.265 56.287 0.016 0.000 1.048 73 K CB 0.103 32.614 32.500 0.018 0.000 0.842 73 K HN 0.926 nan 8.250 nan 0.000 0.526 74 T N -2.427 112.096 114.554 -0.052 0.000 2.090 74 T HA 0.467 4.817 4.350 0.001 0.000 0.179 74 T C 0.228 174.749 174.700 -0.299 0.000 0.687 74 T CA -0.430 61.601 62.100 -0.115 0.000 1.523 74 T CB 0.427 69.249 68.868 -0.077 0.000 3.135 74 T HN 0.208 nan 8.240 nan 0.000 0.403 75 R N 0.195 120.506 120.500 -0.315 0.000 2.686 75 R HA 0.557 4.897 4.340 0.001 0.000 0.283 75 R C -1.083 175.116 176.300 -0.168 0.000 0.978 75 R CA -0.660 55.104 56.100 -0.560 0.000 0.897 75 R CB 2.338 32.417 30.300 -0.368 0.000 1.192 75 R HN 0.587 nan 8.270 nan 0.000 0.457 76 M N 2.580 122.222 119.600 0.071 0.000 2.157 76 M HA 0.277 4.757 4.480 0.001 0.000 0.354 76 M C -0.951 175.425 176.300 0.127 0.000 1.170 76 M CA -0.385 55.003 55.300 0.146 0.000 1.060 76 M CB 0.905 33.624 32.600 0.197 0.000 1.615 76 M HN 0.396 nan 8.290 nan 0.000 0.460 77 N N 5.597 124.334 118.700 0.063 0.000 2.501 77 N HA 0.341 5.082 4.740 0.001 0.000 0.245 77 N C -1.897 173.631 175.510 0.030 0.000 0.974 77 N CA -0.355 52.719 53.050 0.041 0.000 0.941 77 N CB 0.956 39.452 38.487 0.014 0.000 1.122 77 N HN 0.843 nan 8.380 nan 0.000 0.507 78 L N 2.731 123.973 121.223 0.031 0.000 2.257 78 L HA 0.357 4.698 4.340 0.001 0.000 0.290 78 L C -0.050 176.817 176.870 -0.005 0.000 1.044 78 L CA -0.508 54.348 54.840 0.028 0.000 0.810 78 L CB 0.621 42.701 42.059 0.035 0.000 1.193 78 L HN 0.517 nan 8.230 nan 0.000 0.425 79 E N 3.956 124.138 120.200 -0.029 0.000 2.283 79 E HA 0.387 4.737 4.350 0.001 0.000 0.278 79 E C -0.752 175.806 176.600 -0.069 0.000 1.027 79 E CA -0.380 55.923 56.400 -0.162 0.000 0.843 79 E CB 1.453 30.911 29.700 -0.403 0.000 1.062 79 E HN 0.657 nan 8.360 nan 0.000 0.401 80 C N 0.251 119.498 119.300 -0.088 0.000 3.307 80 C HA 0.796 5.256 4.460 0.001 0.000 0.333 80 C C -0.047 174.949 174.990 0.011 0.000 1.291 80 C CA -0.942 58.100 59.018 0.040 0.000 1.273 80 C CB 0.229 28.005 27.740 0.059 0.000 1.580 80 C HN 0.847 nan 8.230 nan 0.000 0.481 81 A N 0.967 123.824 122.820 0.062 0.000 2.296 81 A HA 0.622 4.943 4.320 0.001 0.000 0.264 81 A C 0.085 177.673 177.584 0.008 0.000 1.097 81 A CA -0.318 51.738 52.037 0.032 0.000 0.811 81 A CB 0.111 19.140 19.000 0.048 0.000 1.072 81 A HN 1.723 nan 8.150 nan 0.000 0.495 82 V N 2.295 122.203 119.914 -0.009 0.000 2.162 82 V HA 0.356 4.477 4.120 0.001 0.000 0.255 82 V C 0.363 176.455 176.094 -0.004 0.000 1.304 82 V CA 0.640 62.932 62.300 -0.013 0.000 1.198 82 V CB -0.943 30.864 31.823 -0.026 0.000 1.333 82 V HN 1.045 nan 8.190 nan 0.000 0.493 83 T N 1.053 115.609 114.554 0.003 0.000 2.900 83 T HA 0.514 4.864 4.350 0.001 0.000 0.303 83 T C -2.285 172.417 174.700 0.005 0.000 1.142 83 T CA -1.906 60.198 62.100 0.007 0.000 1.007 83 T CB 2.612 71.486 68.868 0.009 0.000 1.156 83 T HN 0.097 nan 8.240 nan 0.000 0.490 84 P HA -0.101 nan 4.420 nan 0.000 0.215 84 P C 1.465 178.766 177.300 0.002 0.000 1.157 84 P CA 1.051 64.152 63.100 0.002 0.000 0.868 84 P CB 0.177 31.878 31.700 0.002 0.000 0.788 85 E N -0.859 119.342 120.200 0.003 0.000 2.049 85 E HA -0.221 4.130 4.350 0.001 0.000 0.198 85 E C 1.776 178.379 176.600 0.004 0.000 1.007 85 E CA 1.670 58.072 56.400 0.002 0.000 0.809 85 E CB -0.270 29.430 29.700 0.001 0.000 0.749 85 E HN -0.003 nan 8.360 nan 0.000 0.450 86 M N 0.163 119.768 119.600 0.008 0.000 2.156 86 M HA -0.078 4.403 4.480 0.001 0.000 0.264 86 M C 2.474 178.780 176.300 0.011 0.000 1.067 86 M CA 1.090 56.399 55.300 0.014 0.000 1.131 86 M CB -1.045 31.570 32.600 0.026 0.000 1.368 86 M HN 0.176 nan 8.290 nan 0.000 0.416 87 L N 0.083 121.309 121.223 0.006 0.000 2.083 87 L HA -0.233 4.107 4.340 0.001 0.000 0.209 87 L C 2.056 178.925 176.870 -0.002 0.000 1.083 87 L CA 0.946 55.786 54.840 0.000 0.000 0.752 87 L CB -0.747 41.309 42.059 -0.004 0.000 0.899 87 L HN 0.261 nan 8.230 nan 0.000 0.433 88 D N 0.139 120.538 120.400 -0.001 0.000 2.123 88 D HA -0.110 4.531 4.640 0.001 0.000 0.200 88 D C 2.322 178.621 176.300 -0.003 0.000 0.976 88 D CA 1.132 55.130 54.000 -0.003 0.000 0.831 88 D CB -0.027 40.771 40.800 -0.003 0.000 0.974 88 D HN 0.296 nan 8.370 nan 0.000 0.469 89 I N 1.324 121.894 120.570 0.001 0.000 2.208 89 I HA -0.278 3.892 4.170 0.001 0.000 0.245 89 I C 2.469 178.587 176.117 0.002 0.000 1.097 89 I CA 1.096 62.397 61.300 0.002 0.000 1.363 89 I CB -0.183 37.821 38.000 0.007 0.000 1.051 89 I HN -0.074 nan 8.210 nan 0.000 0.413 90 A N -0.188 122.634 122.820 0.004 0.000 1.902 90 A HA -0.238 4.083 4.320 0.001 0.000 0.217 90 A C 2.396 179.976 177.584 -0.007 0.000 1.181 90 A CA 1.907 53.946 52.037 0.002 0.000 0.623 90 A CB -1.196 17.807 19.000 0.004 0.000 0.818 90 A HN 0.565 nan 8.150 nan 0.000 0.443 91 C N -0.851 118.443 119.300 -0.009 0.000 2.450 91 C HA -0.012 4.448 4.460 0.001 0.000 0.279 91 C C 2.593 177.574 174.990 -0.016 0.000 1.335 91 C CA 0.972 59.981 59.018 -0.014 0.000 1.749 91 C CB -1.109 26.623 27.740 -0.012 0.000 1.963 91 C HN 0.809 nan 8.230 nan 0.000 0.501 92 E N 0.981 121.174 120.200 -0.012 0.000 2.047 92 E HA -0.152 4.198 4.350 0.001 0.000 0.191 92 E C 1.869 178.459 176.600 -0.017 0.000 0.987 92 E CA 1.212 57.604 56.400 -0.013 0.000 0.799 92 E CB -0.124 29.571 29.700 -0.009 0.000 0.752 92 E HN 0.621 nan 8.360 nan 0.000 0.449 93 I N 0.360 120.921 120.570 -0.015 0.000 2.500 93 I HA -0.083 4.088 4.170 0.001 0.000 0.252 93 I C 0.452 176.546 176.117 -0.038 0.000 1.142 93 I CA 0.500 61.789 61.300 -0.019 0.000 1.451 93 I CB -0.025 37.971 38.000 -0.007 0.000 1.093 93 I HN 0.080 nan 8.210 nan 0.000 0.430 94 R N -0.273 120.202 120.500 -0.041 0.000 3.209 94 R HA -0.126 4.214 4.340 0.001 0.000 0.252 94 R C -2.339 173.895 176.300 -0.109 0.000 0.958 94 R CA -0.259 55.801 56.100 -0.066 0.000 0.651 94 R CB -2.001 28.253 30.300 -0.076 0.000 1.142 94 R HN 0.292 nan 8.270 nan 0.000 0.441 95 P HA -0.033 nan 4.420 nan 0.000 0.272 95 P C 0.277 177.538 177.300 -0.066 0.000 1.230 95 P CA 0.094 63.166 63.100 -0.047 0.000 0.788 95 P CB 0.466 32.185 31.700 0.032 0.000 0.949 96 H N -1.330 117.743 119.070 0.005 0.000 2.387 96 H HA 0.037 4.594 4.556 0.001 0.000 0.299 96 H C 0.460 175.789 175.328 0.002 0.000 1.090 96 H CA 1.393 57.444 56.048 0.004 0.000 1.332 96 H CB -0.039 29.727 29.762 0.005 0.000 1.386 96 H HN 0.434 nan 8.280 nan 0.000 0.516 97 D N -0.713 119.771 120.400 0.141 0.000 2.671 97 D HA 0.608 5.249 4.640 0.001 0.000 0.232 97 D C -0.735 175.592 176.300 0.044 0.000 1.114 97 D CA -0.484 53.560 54.000 0.073 0.000 0.858 97 D CB 2.673 43.509 40.800 0.060 0.000 1.544 97 D HN 0.228 nan 8.370 nan 0.000 0.471 98 A N 0.541 123.374 122.820 0.023 0.000 2.435 98 A HA 0.605 4.926 4.320 0.001 0.000 0.304 98 A C -1.232 176.351 177.584 -0.003 0.000 1.064 98 A CA -0.615 51.426 52.037 0.007 0.000 0.727 98 A CB 1.901 20.902 19.000 0.003 0.000 1.284 98 A HN 0.615 nan 8.150 nan 0.000 0.415 99 C N 3.410 122.696 119.300 -0.024 0.000 2.364 99 C HA 0.657 5.118 4.460 0.001 0.000 0.324 99 C C -0.655 174.304 174.990 -0.050 0.000 1.234 99 C CA -0.689 58.313 59.018 -0.028 0.000 1.417 99 C CB -0.862 26.851 27.740 -0.045 0.000 2.101 99 C HN 0.756 nan 8.230 nan 0.000 0.466 100 L N 7.197 128.412 121.223 -0.013 0.000 2.319 100 L HA 0.600 4.940 4.340 0.001 0.000 0.280 100 L C 0.264 177.137 176.870 0.005 0.000 1.099 100 L CA -0.089 54.742 54.840 -0.016 0.000 0.828 100 L CB 0.767 42.824 42.059 -0.003 0.000 1.150 100 L HN 0.633 nan 8.230 nan 0.000 0.442 101 V N 1.870 121.756 119.914 -0.047 0.000 3.001 101 V HA 0.719 4.839 4.120 0.001 0.000 0.314 101 V C -2.644 173.454 176.094 0.006 0.000 1.099 101 V CA -2.267 60.011 62.300 -0.036 0.000 0.989 101 V CB 1.957 33.604 31.823 -0.293 0.000 1.040 101 V HN 0.520 nan 8.190 nan 0.000 0.434 102 P HA 0.511 nan 4.420 nan 0.000 0.290 102 P C -0.458 176.883 177.300 0.068 0.000 1.276 102 P CA -0.117 63.008 63.100 0.041 0.000 0.808 102 P CB 1.924 33.658 31.700 0.056 0.000 0.966 103 E N 1.084 121.318 120.200 0.057 0.000 2.465 103 E HA 0.107 4.458 4.350 0.001 0.000 0.209 103 E C 0.105 176.730 176.600 0.041 0.000 0.951 103 E CA 0.141 56.582 56.400 0.068 0.000 0.997 103 E CB 0.504 30.244 29.700 0.068 0.000 1.025 103 E HN 0.421 nan 8.360 nan 0.000 0.500 104 K N 0.841 121.256 120.400 0.026 0.000 2.203 104 K HA 0.310 4.630 4.320 0.001 0.000 0.251 104 K C 0.656 177.276 176.600 0.032 0.000 0.944 104 K CA -0.637 55.665 56.287 0.026 0.000 0.829 104 K CB 1.726 34.239 32.500 0.021 0.000 1.125 104 K HN -0.173 nan 8.250 nan 0.000 0.430 105 R N 1.172 121.697 120.500 0.042 0.000 2.127 105 R HA -0.126 4.215 4.340 0.001 0.000 0.238 105 R C 1.148 177.485 176.300 0.061 0.000 1.134 105 R CA 2.274 58.404 56.100 0.050 0.000 0.975 105 R CB -0.281 30.048 30.300 0.047 0.000 0.865 105 R HN 0.751 nan 8.270 nan 0.000 0.447 106 S N -0.247 115.495 115.700 0.069 0.000 2.515 106 S HA -0.044 4.426 4.470 0.001 0.000 0.231 106 S C 1.219 175.908 174.600 0.147 0.000 0.987 106 S CA 0.763 59.036 58.200 0.121 0.000 0.936 106 S CB 0.052 63.331 63.200 0.132 0.000 0.766 106 S HN 0.461 nan 8.310 nan 0.000 0.528 107 E N 0.736 120.930 120.200 -0.009 0.000 2.452 107 E HA 0.262 4.613 4.350 0.001 0.000 0.197 107 E C 0.301 176.859 176.600 -0.070 0.000 1.022 107 E CA -0.076 56.193 56.400 -0.218 0.000 0.890 107 E CB 0.128 29.702 29.700 -0.210 0.000 0.918 107 E HN 0.686 nan 8.360 nan 0.000 0.496 108 L N -1.133 120.107 121.223 0.028 0.000 2.342 108 L HA 0.591 4.931 4.340 0.001 0.000 0.271 108 L C 0.375 177.284 176.870 0.066 0.000 1.008 108 L CA -1.254 53.620 54.840 0.055 0.000 0.818 108 L CB 1.314 43.420 42.059 0.079 0.000 1.296 108 L HN -0.214 nan 8.230 nan 0.000 0.427 109 T N -2.532 112.056 114.554 0.056 0.000 2.726 109 T HA 0.166 4.516 4.350 0.001 0.000 0.294 109 T C 1.354 176.076 174.700 0.037 0.000 1.013 109 T CA 0.165 62.290 62.100 0.041 0.000 0.996 109 T CB 0.761 69.640 68.868 0.018 0.000 1.016 109 T HN 0.893 nan 8.240 nan 0.000 0.529 110 T N -2.187 112.381 114.554 0.023 0.000 2.867 110 T HA -0.098 4.253 4.350 0.001 0.000 0.268 110 T C 1.685 176.387 174.700 0.003 0.000 1.057 110 T CA 1.337 63.448 62.100 0.019 0.000 1.136 110 T CB -0.594 68.281 68.868 0.013 0.000 0.874 110 T HN 0.799 nan 8.240 nan 0.000 0.466 111 E N 1.537 121.722 120.200 -0.026 0.000 2.150 111 E HA 0.072 4.422 4.350 0.001 0.000 0.193 111 E C 1.674 178.234 176.600 -0.067 0.000 0.985 111 E CA 0.837 57.184 56.400 -0.089 0.000 0.814 111 E CB -0.513 29.105 29.700 -0.137 0.000 0.752 111 E HN 0.726 nan 8.360 nan 0.000 0.466 112 G N -0.445 108.382 108.800 0.045 0.000 2.192 112 G HA2 -0.177 3.783 3.960 0.001 0.000 0.193 112 G HA3 -0.177 3.783 3.960 0.001 0.000 0.193 112 G C 0.370 175.412 174.900 0.236 0.000 0.999 112 G CA -0.094 45.106 45.100 0.168 0.000 0.659 112 G HN 0.566 nan 8.290 nan 0.000 0.503 113 G N -0.430 108.440 108.800 0.116 0.000 2.616 113 G HA2 0.596 4.557 3.960 0.001 0.000 0.268 113 G HA3 0.596 4.557 3.960 0.001 0.000 0.268 113 G C 0.239 175.145 174.900 0.010 0.000 1.213 113 G CA -0.163 44.882 45.100 -0.092 0.000 0.926 113 G HN 1.010 nan 8.290 nan 0.000 0.523 114 L N 0.069 121.298 121.223 0.010 0.000 2.455 114 L HA 0.177 4.517 4.340 0.001 0.000 0.272 114 L C 0.219 177.104 176.870 0.025 0.000 1.174 114 L CA -0.271 54.592 54.840 0.037 0.000 0.869 114 L CB 0.899 42.988 42.059 0.051 0.000 1.130 114 L HN 0.421 nan 8.230 nan 0.000 0.474 115 D N 3.867 124.292 120.400 0.041 0.000 2.551 115 D HA 0.062 4.702 4.640 0.001 0.000 0.223 115 D C 0.999 177.407 176.300 0.181 0.000 1.144 115 D CA 0.042 54.114 54.000 0.119 0.000 1.025 115 D CB 0.389 41.308 40.800 0.199 0.000 1.085 115 D HN 0.423 nan 8.370 nan 0.000 0.506 116 V N 2.654 122.646 119.914 0.129 0.000 2.667 116 V HA -0.176 3.945 4.120 0.001 0.000 0.252 116 V C 2.391 178.622 176.094 0.229 0.000 1.065 116 V CA 0.835 63.236 62.300 0.168 0.000 1.083 116 V CB -0.115 31.789 31.823 0.136 0.000 0.692 116 V HN 0.406 nan 8.190 nan 0.000 0.468 117 V N 1.150 121.159 119.914 0.159 0.000 2.307 117 V HA -0.139 3.982 4.120 0.001 0.000 0.245 117 V C 2.588 178.747 176.094 0.108 0.000 1.045 117 V CA 2.230 64.595 62.300 0.109 0.000 1.024 117 V CB -1.244 30.606 31.823 0.044 0.000 0.651 117 V HN 0.597 nan 8.190 nan 0.000 0.449 118 G N -1.596 107.271 108.800 0.112 0.000 2.572 118 G HA2 -0.116 3.844 3.960 0.001 0.000 0.216 118 G HA3 -0.116 3.844 3.960 0.001 0.000 0.216 118 G C 0.919 175.722 174.900 -0.162 0.000 1.133 118 G CA 0.324 45.418 45.100 -0.010 0.000 0.791 118 G HN 0.671 nan 8.290 nan 0.000 0.538 119 H N -1.201 117.926 119.070 0.095 0.000 2.651 119 H HA 0.177 4.734 4.556 0.001 0.000 0.241 119 H C 0.715 176.102 175.328 0.099 0.000 1.225 119 H CA -0.793 55.303 56.048 0.080 0.000 0.942 119 H CB 0.148 29.939 29.762 0.048 0.000 1.996 119 H HN 0.252 nan 8.280 nan 0.000 0.600 120 F N 2.284 122.279 119.950 0.074 0.000 2.095 120 F HA -0.200 4.328 4.527 0.001 0.000 0.298 120 F C 1.795 177.616 175.800 0.035 0.000 1.104 120 F CA 1.640 59.667 58.000 0.045 0.000 1.232 120 F CB 0.240 39.251 39.000 0.018 0.000 0.987 120 F HN 0.102 nan 8.300 nan 0.000 0.475 121 D N 0.366 120.779 120.400 0.023 0.000 2.097 121 D HA -0.146 4.495 4.640 0.001 0.000 0.197 121 D C 2.409 178.646 176.300 -0.105 0.000 0.984 121 D CA 1.488 55.437 54.000 -0.086 0.000 0.826 121 D CB -0.635 40.189 40.800 0.040 0.000 0.973 121 D HN 0.386 nan 8.370 nan 0.000 0.460 122 A N 0.880 123.689 122.820 -0.018 0.000 1.883 122 A HA -0.165 4.155 4.320 0.001 0.000 0.217 122 A C 2.578 180.132 177.584 -0.049 0.000 1.186 122 A CA 1.495 53.529 52.037 -0.004 0.000 0.624 122 A CB -0.800 18.242 19.000 0.070 0.000 0.822 122 A HN 0.153 nan 8.150 nan 0.000 0.444 123 V N -0.002 119.872 119.914 -0.066 0.000 2.358 123 V HA -0.227 3.894 4.120 0.001 0.000 0.246 123 V C 2.637 178.621 176.094 -0.183 0.000 1.047 123 V CA 2.184 64.425 62.300 -0.097 0.000 1.035 123 V CB -0.847 30.940 31.823 -0.059 0.000 0.658 123 V HN 0.709 nan 8.190 nan 0.000 0.452 124 R N 0.537 120.825 120.500 -0.353 0.000 2.096 124 R HA -0.157 4.183 4.340 0.001 0.000 0.235 124 R C 2.189 178.364 176.300 -0.208 0.000 1.127 124 R CA 1.697 57.566 56.100 -0.384 0.000 0.968 124 R CB -0.389 29.495 30.300 -0.693 0.000 0.861 124 R HN 0.476 nan 8.270 nan 0.000 0.440 125 A N 0.747 123.471 122.820 -0.161 0.000 1.897 125 A HA 0.006 4.326 4.320 0.001 0.000 0.215 125 A C 2.400 179.943 177.584 -0.069 0.000 1.181 125 A CA 1.313 53.294 52.037 -0.093 0.000 0.620 125 A CB -0.799 18.161 19.000 -0.066 0.000 0.821 125 A HN 0.520 nan 8.150 nan 0.000 0.443 126 A N -0.645 122.136 122.820 -0.065 0.000 1.892 126 A HA -0.261 4.060 4.320 0.001 0.000 0.218 126 A C 2.314 179.869 177.584 -0.048 0.000 1.188 126 A CA 1.928 53.937 52.037 -0.047 0.000 0.631 126 A CB -1.443 17.533 19.000 -0.040 0.000 0.822 126 A HN 0.613 nan 8.150 nan 0.000 0.447 127 C N -0.935 118.326 119.300 -0.065 0.000 2.429 127 C HA -0.063 4.398 4.460 0.001 0.000 0.277 127 C C 2.752 177.714 174.990 -0.047 0.000 1.262 127 C CA 1.255 60.240 59.018 -0.055 0.000 1.733 127 C CB -0.809 26.888 27.740 -0.071 0.000 2.010 127 C HN 0.561 nan 8.230 nan 0.000 0.483 128 K N 0.817 121.184 120.400 -0.055 0.000 2.025 128 K HA -0.170 4.150 4.320 0.001 0.000 0.207 128 K C 2.200 178.782 176.600 -0.031 0.000 1.049 128 K CA 1.463 57.724 56.287 -0.042 0.000 0.933 128 K CB -0.673 31.799 32.500 -0.047 0.000 0.714 128 K HN 0.636 nan 8.250 nan 0.000 0.438 129 Q N 0.367 120.148 119.800 -0.031 0.000 2.135 129 Q HA -0.136 4.204 4.340 0.001 0.000 0.204 129 Q C 2.152 178.140 176.000 -0.020 0.000 0.981 129 Q CA 1.325 57.114 55.803 -0.024 0.000 0.856 129 Q CB 0.016 28.741 28.738 -0.022 0.000 0.902 129 Q HN 0.272 nan 8.270 nan 0.000 0.425 130 L N -0.180 121.031 121.223 -0.021 0.000 2.095 130 L HA -0.004 4.336 4.340 0.001 0.000 0.204 130 L C 2.602 179.463 176.870 -0.015 0.000 1.080 130 L CA 0.687 55.517 54.840 -0.017 0.000 0.759 130 L CB -0.567 41.483 42.059 -0.014 0.000 0.914 130 L HN 0.253 nan 8.230 nan 0.000 0.439 131 A N 0.103 122.914 122.820 -0.016 0.000 1.978 131 A HA -0.254 4.066 4.320 0.001 0.000 0.220 131 A C 1.862 179.439 177.584 -0.013 0.000 1.170 131 A CA 2.103 54.132 52.037 -0.013 0.000 0.636 131 A CB -0.530 18.462 19.000 -0.014 0.000 0.810 131 A HN 0.362 nan 8.150 nan 0.000 0.448 132 D N 0.013 120.404 120.400 -0.015 0.000 2.144 132 D HA -0.002 4.639 4.640 0.001 0.000 0.200 132 D C 1.756 178.047 176.300 -0.014 0.000 0.978 132 D CA 1.411 55.403 54.000 -0.014 0.000 0.833 132 D CB -0.318 40.473 40.800 -0.015 0.000 0.961 132 D HN 0.439 nan 8.370 nan 0.000 0.470 133 A N -0.223 122.588 122.820 -0.016 0.000 2.291 133 A HA 0.442 4.762 4.320 0.001 0.000 0.220 133 A C 1.567 179.137 177.584 -0.023 0.000 1.262 133 A CA 0.716 52.741 52.037 -0.020 0.000 0.867 133 A CB -0.609 18.378 19.000 -0.021 0.000 0.888 133 A HN 0.207 nan 8.150 nan 0.000 0.487 134 G N -1.241 107.548 108.800 -0.018 0.000 2.179 134 G HA2 -0.201 3.760 3.960 0.001 0.000 0.257 134 G HA3 -0.201 3.760 3.960 0.001 0.000 0.257 134 G C 0.084 174.975 174.900 -0.015 0.000 1.010 134 G CA 0.335 45.425 45.100 -0.017 0.000 0.736 134 G HN 0.845 nan 8.290 nan 0.000 0.513 135 V N 0.231 120.138 119.914 -0.011 0.000 2.427 135 V HA 0.512 4.633 4.120 0.001 0.000 0.286 135 V C 0.911 177.009 176.094 0.008 0.000 1.034 135 V CA -0.722 61.576 62.300 -0.003 0.000 0.893 135 V CB 1.621 33.439 31.823 -0.007 0.000 0.982 135 V HN 0.508 nan 8.190 nan 0.000 0.452 136 R N 4.013 124.526 120.500 0.022 0.000 2.248 136 R HA 0.482 4.822 4.340 0.001 0.000 0.328 136 R C -1.058 175.254 176.300 0.019 0.000 1.067 136 R CA -0.150 55.964 56.100 0.023 0.000 0.924 136 R CB 0.753 31.073 30.300 0.034 0.000 1.013 136 R HN 0.551 nan 8.270 nan 0.000 0.454 137 V N 3.669 123.591 119.914 0.012 0.000 2.532 137 V HA 0.403 4.523 4.120 0.001 0.000 0.295 137 V C -0.094 176.009 176.094 0.015 0.000 1.041 137 V CA -0.438 61.867 62.300 0.009 0.000 0.926 137 V CB 1.667 33.489 31.823 -0.001 0.000 0.992 137 V HN 0.864 nan 8.190 nan 0.000 0.457 138 S N 4.307 120.018 115.700 0.017 0.000 2.542 138 S HA 0.777 5.248 4.470 0.001 0.000 0.293 138 S C -1.160 173.462 174.600 0.036 0.000 1.089 138 S CA -0.660 57.557 58.200 0.028 0.000 0.961 138 S CB 1.154 64.373 63.200 0.032 0.000 1.062 138 S HN 0.545 nan 8.310 nan 0.000 0.483 139 L N 4.029 125.280 121.223 0.047 0.000 2.313 139 L HA 0.533 4.874 4.340 0.001 0.000 0.283 139 L C -0.694 176.234 176.870 0.098 0.000 1.013 139 L CA -0.731 54.145 54.840 0.060 0.000 0.816 139 L CB 1.392 43.475 42.059 0.039 0.000 1.236 139 L HN 0.729 nan 8.230 nan 0.000 0.419 140 F N 6.447 126.371 119.950 -0.044 0.000 2.439 140 F HA 0.508 5.036 4.527 0.001 0.000 0.356 140 F C 0.066 175.847 175.800 -0.032 0.000 1.161 140 F CA -0.568 57.398 58.000 -0.056 0.000 1.151 140 F CB 0.219 39.160 39.000 -0.099 0.000 1.222 140 F HN 0.319 nan 8.300 nan 0.000 0.558 141 I N 1.949 122.256 120.570 -0.438 0.000 2.934 141 I HA 0.510 4.681 4.170 0.001 0.000 0.306 141 I C -0.904 175.001 176.117 -0.353 0.000 1.110 141 I CA -1.223 59.875 61.300 -0.336 0.000 1.019 141 I CB 1.751 39.674 38.000 -0.129 0.000 1.227 141 I HN 0.190 nan 8.210 nan 0.000 0.434 142 D N 4.335 124.598 120.400 -0.228 0.000 2.382 142 D HA 0.163 4.804 4.640 0.001 0.000 0.240 142 D C -2.176 174.049 176.300 -0.125 0.000 1.146 142 D CA -0.878 53.024 54.000 -0.163 0.000 0.897 142 D CB 0.586 41.313 40.800 -0.122 0.000 1.197 142 D HN 0.434 nan 8.370 nan 0.000 0.432 143 P HA 0.115 nan 4.420 nan 0.000 0.237 143 P C -0.912 176.340 177.300 -0.079 0.000 1.788 143 P CA -0.070 62.972 63.100 -0.096 0.000 1.061 143 P CB -0.307 31.331 31.700 -0.104 0.000 1.967 144 D N 0.038 120.398 120.400 -0.068 0.000 2.629 144 D HA 0.070 4.711 4.640 0.001 0.000 0.250 144 D C 1.107 177.383 176.300 -0.040 0.000 1.126 144 D CA -0.653 53.316 54.000 -0.051 0.000 0.852 144 D CB 1.600 42.371 40.800 -0.048 0.000 1.335 144 D HN 0.014 nan 8.370 nan 0.000 0.518 145 E N 3.087 123.266 120.200 -0.036 0.000 2.086 145 E HA -0.314 4.037 4.350 0.001 0.000 0.200 145 E C 1.611 178.199 176.600 -0.020 0.000 1.012 145 E CA 1.641 58.023 56.400 -0.030 0.000 0.812 145 E CB -0.001 29.682 29.700 -0.029 0.000 0.743 145 E HN 0.590 nan 8.360 nan 0.000 0.453 146 A N 0.787 123.596 122.820 -0.019 0.000 1.877 146 A HA -0.214 4.106 4.320 0.001 0.000 0.216 146 A C 2.166 179.749 177.584 -0.001 0.000 1.186 146 A CA 1.530 53.559 52.037 -0.014 0.000 0.620 146 A CB -0.464 18.527 19.000 -0.016 0.000 0.822 146 A HN 0.293 nan 8.150 nan 0.000 0.443 147 Q N -0.302 119.497 119.800 -0.001 0.000 2.079 147 Q HA -0.081 4.260 4.340 0.001 0.000 0.200 147 Q C 2.192 178.205 176.000 0.022 0.000 0.974 147 Q CA 1.324 57.135 55.803 0.013 0.000 0.840 147 Q CB -0.452 28.282 28.738 -0.008 0.000 0.898 147 Q HN 0.775 nan 8.270 nan 0.000 0.430 148 I N 0.316 120.888 120.570 0.003 0.000 2.163 148 I HA -0.304 3.866 4.170 0.001 0.000 0.243 148 I C 2.691 178.837 176.117 0.050 0.000 1.085 148 I CA 1.180 62.487 61.300 0.012 0.000 1.347 148 I CB -0.267 37.723 38.000 -0.016 0.000 1.044 148 I HN 0.148 nan 8.210 nan 0.000 0.408 149 R N 0.661 121.185 120.500 0.040 0.000 2.083 149 R HA -0.184 4.156 4.340 0.001 0.000 0.237 149 R C 2.421 178.786 176.300 0.108 0.000 1.137 149 R CA 1.731 57.873 56.100 0.071 0.000 0.951 149 R CB -0.343 29.973 30.300 0.027 0.000 0.851 149 R HN 0.403 nan 8.270 nan 0.000 0.434 150 A N 0.449 123.315 122.820 0.076 0.000 1.902 150 A HA -0.130 4.191 4.320 0.001 0.000 0.217 150 A C 2.305 180.029 177.584 0.233 0.000 1.181 150 A CA 1.694 53.800 52.037 0.116 0.000 0.623 150 A CB -0.781 18.282 19.000 0.107 0.000 0.818 150 A HN 0.491 nan 8.150 nan 0.000 0.443 151 A N -0.567 122.351 122.820 0.163 0.000 1.883 151 A HA -0.241 4.080 4.320 0.001 0.000 0.217 151 A C 2.031 179.705 177.584 0.150 0.000 1.186 151 A CA 2.298 54.418 52.037 0.137 0.000 0.624 151 A CB -1.003 18.048 19.000 0.086 0.000 0.822 151 A HN 0.808 nan 8.150 nan 0.000 0.444 152 H N -0.343 118.769 119.070 0.070 0.000 2.387 152 H HA -0.137 4.420 4.556 0.001 0.000 0.299 152 H C 1.793 177.177 175.328 0.093 0.000 1.099 152 H CA 2.153 58.236 56.048 0.058 0.000 1.315 152 H CB -0.179 29.603 29.762 0.034 0.000 1.380 152 H HN 0.462 nan 8.280 nan 0.000 0.513 153 E N -0.709 119.482 120.200 -0.014 0.000 2.347 153 E HA -0.075 4.276 4.350 0.001 0.000 0.196 153 E C 2.151 178.860 176.600 0.182 0.000 1.008 153 E CA 1.245 57.660 56.400 0.025 0.000 0.852 153 E CB -0.168 29.614 29.700 0.136 0.000 0.783 153 E HN 0.754 nan 8.360 nan 0.000 0.505 154 T N -4.026 110.607 114.554 0.132 0.000 3.035 154 T HA 0.063 4.414 4.350 0.001 0.000 0.268 154 T C 1.733 176.380 174.700 -0.088 0.000 1.109 154 T CA 0.829 62.871 62.100 -0.097 0.000 1.119 154 T CB -0.002 68.786 68.868 -0.133 0.000 0.900 154 T HN 0.238 nan 8.240 nan 0.000 0.503 155 G N 1.281 110.043 108.800 -0.065 0.000 2.195 155 G HA2 -0.066 3.895 3.960 0.001 0.000 0.246 155 G HA3 -0.066 3.895 3.960 0.001 0.000 0.246 155 G C 0.351 175.239 174.900 -0.019 0.000 0.984 155 G CA -0.057 45.010 45.100 -0.054 0.000 0.633 155 G HN 1.255 nan 8.290 nan 0.000 0.525 156 A N 1.066 123.879 122.820 -0.011 0.000 2.520 156 A HA 0.570 4.891 4.320 0.001 0.000 0.245 156 A C -0.079 177.524 177.584 0.032 0.000 1.072 156 A CA 0.138 52.179 52.037 0.007 0.000 0.761 156 A CB 0.462 19.467 19.000 0.008 0.000 1.004 156 A HN 0.195 nan 8.150 nan 0.000 0.499 157 P HA 0.109 nan 4.420 nan 0.000 0.245 157 P C -0.256 177.066 177.300 0.036 0.000 1.206 157 P CA 0.555 63.678 63.100 0.039 0.000 0.781 157 P CB 0.094 31.811 31.700 0.028 0.000 0.994 158 V N 1.475 121.408 119.914 0.032 0.000 2.841 158 V HA 0.429 4.549 4.120 0.001 0.000 0.310 158 V C 0.105 176.216 176.094 0.029 0.000 1.090 158 V CA -1.034 61.281 62.300 0.026 0.000 0.930 158 V CB 2.487 34.323 31.823 0.022 0.000 1.014 158 V HN -0.087 nan 8.190 nan 0.000 0.425 159 I N 0.013 120.597 120.570 0.022 0.000 2.646 159 I HA 0.784 4.954 4.170 0.001 0.000 0.299 159 I C -0.557 175.573 176.117 0.022 0.000 1.036 159 I CA -0.581 60.731 61.300 0.021 0.000 1.074 159 I CB 2.225 40.228 38.000 0.006 0.000 1.258 159 I HN 0.715 nan 8.210 nan 0.000 0.430 160 E N 5.748 125.976 120.200 0.046 0.000 2.165 160 E HA 0.496 4.847 4.350 0.001 0.000 0.266 160 E C -1.439 175.172 176.600 0.019 0.000 0.889 160 E CA -0.781 55.663 56.400 0.074 0.000 0.756 160 E CB 1.682 31.484 29.700 0.171 0.000 1.131 160 E HN 0.672 nan 8.360 nan 0.000 0.411 161 L N 3.596 124.812 121.223 -0.011 0.000 2.371 161 L HA 0.171 4.511 4.340 0.001 0.000 0.272 161 L C 0.502 177.357 176.870 -0.026 0.000 1.124 161 L CA -0.666 54.132 54.840 -0.070 0.000 0.816 161 L CB 0.524 42.540 42.059 -0.070 0.000 1.129 161 L HN 0.540 nan 8.230 nan 0.000 0.448 162 H N 2.439 121.336 119.070 -0.288 0.000 3.157 162 H HA 0.044 4.600 4.556 0.001 0.000 0.260 162 H C 0.668 175.967 175.328 -0.047 0.000 1.232 162 H CA -0.445 55.457 56.048 -0.243 0.000 1.488 162 H CB 0.398 29.858 29.762 -0.502 0.000 1.548 162 H HN 0.648 nan 8.280 nan 0.000 0.487 163 T N 0.325 115.089 114.554 0.350 0.000 3.272 163 T HA 0.090 4.440 4.350 0.001 0.000 0.250 163 T C 2.076 177.000 174.700 0.373 0.000 1.082 163 T CA 0.082 62.346 62.100 0.273 0.000 0.968 163 T CB 0.044 69.031 68.868 0.199 0.000 1.015 163 T HN 0.517 nan 8.240 nan 0.000 0.563 164 G N 2.264 111.347 108.800 0.471 0.000 2.459 164 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 164 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 164 G C 1.768 176.736 174.900 0.113 0.000 1.183 164 G CA 0.279 45.604 45.100 0.375 0.000 0.776 164 G HN 0.477 nan 8.290 nan 0.000 0.552 165 R N -1.007 119.472 120.500 -0.036 0.000 2.081 165 R HA -0.089 4.252 4.340 0.001 0.000 0.235 165 R C 2.317 178.633 176.300 0.026 0.000 1.131 165 R CA 1.419 57.500 56.100 -0.031 0.000 0.960 165 R CB -0.532 29.730 30.300 -0.064 0.000 0.856 165 R HN 0.567 nan 8.270 nan 0.000 0.436 166 Y N 0.737 121.026 120.300 -0.018 0.000 2.097 166 Y HA -0.283 4.268 4.550 0.000 0.000 0.282 166 Y C 2.183 178.080 175.900 -0.005 0.000 1.152 166 Y CA 1.704 59.809 58.100 0.008 0.000 1.136 166 Y CB -0.369 38.110 38.460 0.032 0.000 0.975 166 Y HN 0.059 nan 8.280 nan 0.000 0.498 167 A N 0.075 122.845 122.820 -0.083 0.000 1.933 167 A HA -0.176 4.144 4.320 0.001 0.000 0.218 167 A C 1.585 179.063 177.584 -0.176 0.000 1.175 167 A CA 1.980 53.898 52.037 -0.198 0.000 0.628 167 A CB -0.725 18.293 19.000 0.030 0.000 0.814 167 A HN 0.582 nan 8.150 nan 0.000 0.444 168 D N -0.098 120.237 120.400 -0.109 0.000 2.340 168 D HA 0.333 4.974 4.640 0.001 0.000 0.220 168 D C 0.760 176.848 176.300 -0.353 0.000 1.039 168 D CA 0.677 54.585 54.000 -0.153 0.000 0.866 168 D CB -0.221 40.536 40.800 -0.071 0.000 0.913 168 D HN 0.454 nan 8.370 nan 0.000 0.523 169 A N 0.521 123.158 122.820 -0.305 0.000 2.498 169 A HA 0.019 4.340 4.320 0.001 0.000 0.239 169 A C 0.933 178.314 177.584 -0.337 0.000 1.068 169 A CA 0.115 51.968 52.037 -0.307 0.000 0.766 169 A CB 0.281 19.175 19.000 -0.176 0.000 1.003 169 A HN 0.245 nan 8.150 nan 0.000 0.497 170 H N 0.864 119.924 119.070 -0.017 0.000 2.370 170 H HA 0.028 4.585 4.556 0.001 0.000 0.304 170 H C -0.272 175.049 175.328 -0.011 0.000 1.055 170 H CA 0.981 57.025 56.048 -0.008 0.000 1.373 170 H CB 0.188 29.950 29.762 0.001 0.000 1.423 170 H HN 0.703 nan 8.280 nan 0.000 0.533 171 D N -0.275 120.190 120.400 0.108 0.000 2.384 171 D HA 0.327 4.968 4.640 0.001 0.000 0.250 171 D C 1.173 177.487 176.300 0.023 0.000 1.029 171 D CA -0.244 53.791 54.000 0.058 0.000 0.990 171 D CB 1.588 42.422 40.800 0.057 0.000 1.175 171 D HN 0.064 nan 8.370 nan 0.000 0.532 172 A N 0.498 123.328 122.820 0.016 0.000 1.940 172 A HA -0.093 4.227 4.320 0.001 0.000 0.219 172 A C 1.954 179.549 177.584 0.018 0.000 1.176 172 A CA 2.319 54.360 52.037 0.007 0.000 0.631 172 A CB -0.732 18.270 19.000 0.003 0.000 0.814 172 A HN 0.604 nan 8.150 nan 0.000 0.446 173 A N -0.554 122.281 122.820 0.026 0.000 1.872 173 A HA -0.125 4.195 4.320 0.001 0.000 0.214 173 A C 2.055 179.667 177.584 0.046 0.000 1.187 173 A CA 1.619 53.676 52.037 0.033 0.000 0.614 173 A CB -0.561 18.456 19.000 0.029 0.000 0.826 173 A HN 0.630 nan 8.150 nan 0.000 0.442 174 E N -0.535 119.694 120.200 0.047 0.000 2.077 174 E HA -0.292 4.059 4.350 0.001 0.000 0.193 174 E C 2.191 178.825 176.600 0.057 0.000 0.989 174 E CA 1.524 57.956 56.400 0.053 0.000 0.800 174 E CB -0.146 29.591 29.700 0.062 0.000 0.746 174 E HN 0.751 nan 8.360 nan 0.000 0.452 175 Q N 0.125 119.947 119.800 0.036 0.000 2.119 175 Q HA -0.251 4.089 4.340 0.001 0.000 0.201 175 Q C 2.182 178.296 176.000 0.190 0.000 0.972 175 Q CA 1.748 57.581 55.803 0.050 0.000 0.847 175 Q CB -0.001 28.698 28.738 -0.066 0.000 0.903 175 Q HN 0.183 nan 8.270 nan 0.000 0.433 176 Q N 0.334 120.210 119.800 0.126 0.000 2.030 176 Q HA -0.253 4.088 4.340 0.001 0.000 0.204 176 Q C 2.139 178.258 176.000 0.198 0.000 0.986 176 Q CA 3.017 58.907 55.803 0.144 0.000 0.843 176 Q CB -0.476 28.301 28.738 0.064 0.000 0.904 176 Q HN 0.376 nan 8.270 nan 0.000 0.420 177 R N 0.833 121.413 120.500 0.134 0.000 2.091 177 R HA -0.121 4.220 4.340 0.001 0.000 0.238 177 R C 2.050 178.423 176.300 0.122 0.000 1.136 177 R CA 1.760 57.925 56.100 0.109 0.000 0.959 177 R CB -1.411 28.931 30.300 0.069 0.000 0.856 177 R HN 0.521 nan 8.270 nan 0.000 0.437 178 E N -0.473 119.821 120.200 0.157 0.000 2.152 178 E HA -0.064 4.287 4.350 0.001 0.000 0.192 178 E C 1.828 178.539 176.600 0.185 0.000 0.983 178 E CA 1.008 57.503 56.400 0.158 0.000 0.818 178 E CB -0.409 29.399 29.700 0.181 0.000 0.758 178 E HN 0.630 nan 8.360 nan 0.000 0.467 179 F N 2.977 123.018 119.950 0.151 0.000 2.095 179 F HA -0.225 4.303 4.527 0.001 0.000 0.298 179 F C 2.311 178.084 175.800 -0.045 0.000 1.104 179 F CA 2.172 60.175 58.000 0.004 0.000 1.232 179 F CB -0.052 38.983 39.000 0.058 0.000 0.987 179 F HN 0.030 nan 8.300 nan 0.000 0.475 180 E N 0.027 120.286 120.200 0.097 0.000 2.204 180 E HA -0.201 4.149 4.350 0.001 0.000 0.194 180 E C 2.232 178.753 176.600 -0.131 0.000 0.989 180 E CA 0.914 57.292 56.400 -0.036 0.000 0.824 180 E CB -0.559 29.200 29.700 0.099 0.000 0.756 180 E HN 0.458 nan 8.360 nan 0.000 0.477 181 R N 0.563 121.008 120.500 -0.092 0.000 2.083 181 R HA -0.088 4.252 4.340 0.001 0.000 0.237 181 R C 2.437 178.635 176.300 -0.170 0.000 1.137 181 R CA 1.808 57.847 56.100 -0.102 0.000 0.951 181 R CB -0.415 29.847 30.300 -0.063 0.000 0.851 181 R HN 0.255 nan 8.270 nan 0.000 0.434 182 I N 0.477 120.898 120.570 -0.249 0.000 2.179 182 I HA -0.277 3.894 4.170 0.001 0.000 0.242 182 I C 2.620 178.521 176.117 -0.361 0.000 1.088 182 I CA 1.353 62.468 61.300 -0.308 0.000 1.357 182 I CB -0.373 37.384 38.000 -0.406 0.000 1.051 182 I HN 0.203 nan 8.210 nan 0.000 0.409 183 A N 0.181 122.687 122.820 -0.523 0.000 1.902 183 A HA -0.220 4.100 4.320 0.001 0.000 0.217 183 A C 2.392 179.838 177.584 -0.229 0.000 1.181 183 A CA 2.526 54.303 52.037 -0.432 0.000 0.623 183 A CB -1.180 17.516 19.000 -0.507 0.000 0.818 183 A HN 0.399 nan 8.150 nan 0.000 0.443 184 T N -0.267 114.175 114.554 -0.185 0.000 2.746 184 T HA -0.058 4.292 4.350 0.001 0.000 0.267 184 T C 1.932 176.565 174.700 -0.111 0.000 1.039 184 T CA 1.500 63.529 62.100 -0.117 0.000 1.142 184 T CB -0.607 68.207 68.868 -0.090 0.000 0.866 184 T HN 0.593 nan 8.240 nan 0.000 0.444 185 G N 0.728 109.452 108.800 -0.127 0.000 2.422 185 G HA2 -0.112 3.848 3.960 0.001 0.000 0.218 185 G HA3 -0.112 3.848 3.960 0.001 0.000 0.218 185 G C 1.676 176.515 174.900 -0.103 0.000 1.140 185 G CA 0.587 45.623 45.100 -0.107 0.000 0.775 185 G HN 0.429 nan 8.290 nan 0.000 0.545 186 V N 1.325 121.164 119.914 -0.125 0.000 2.307 186 V HA -0.143 3.977 4.120 0.001 0.000 0.245 186 V C 2.572 178.613 176.094 -0.088 0.000 1.045 186 V CA 2.096 64.331 62.300 -0.109 0.000 1.024 186 V CB -0.379 31.366 31.823 -0.131 0.000 0.651 186 V HN 0.255 nan 8.190 nan 0.000 0.449 187 D N 0.488 120.834 120.400 -0.091 0.000 2.123 187 D HA -0.157 4.484 4.640 0.001 0.000 0.196 187 D C 2.217 178.476 176.300 -0.068 0.000 0.992 187 D CA 1.742 55.699 54.000 -0.073 0.000 0.833 187 D CB -0.326 40.433 40.800 -0.068 0.000 0.954 187 D HN 0.445 nan 8.370 nan 0.000 0.455 188 A N 0.722 123.500 122.820 -0.071 0.000 1.902 188 A HA -0.026 4.294 4.320 0.001 0.000 0.217 188 A C 2.393 179.931 177.584 -0.075 0.000 1.181 188 A CA 2.136 54.132 52.037 -0.069 0.000 0.623 188 A CB -1.036 17.927 19.000 -0.063 0.000 0.818 188 A HN 0.312 nan 8.150 nan 0.000 0.443 189 G N -0.164 108.595 108.800 -0.068 0.000 2.402 189 G HA2 -0.141 3.820 3.960 0.001 0.000 0.216 189 G HA3 -0.141 3.820 3.960 0.001 0.000 0.216 189 G C 1.526 176.385 174.900 -0.068 0.000 1.162 189 G CA 1.006 46.069 45.100 -0.062 0.000 0.777 189 G HN 0.457 nan 8.290 nan 0.000 0.539 190 I N 1.411 121.943 120.570 -0.063 0.000 2.286 190 I HA -0.197 3.974 4.170 0.001 0.000 0.248 190 I C 3.233 179.310 176.117 -0.067 0.000 1.115 190 I CA 0.971 62.237 61.300 -0.057 0.000 1.392 190 I CB -0.164 37.806 38.000 -0.051 0.000 1.065 190 I HN 0.254 nan 8.210 nan 0.000 0.418 191 A N 0.507 123.281 122.820 -0.076 0.000 2.015 191 A HA -0.083 4.237 4.320 0.001 0.000 0.219 191 A C 2.129 179.640 177.584 -0.123 0.000 1.163 191 A CA 1.177 53.164 52.037 -0.083 0.000 0.646 191 A CB -0.561 18.395 19.000 -0.074 0.000 0.806 191 A HN 0.441 nan 8.150 nan 0.000 0.448 192 L N -1.408 119.710 121.223 -0.175 0.000 2.592 192 L HA 0.226 4.567 4.340 0.001 0.000 0.227 192 L C 1.542 178.254 176.870 -0.264 0.000 1.127 192 L CA 0.507 55.144 54.840 -0.340 0.000 0.884 192 L CB -0.019 41.739 42.059 -0.502 0.000 1.065 192 L HN 0.553 nan 8.230 nan 0.000 0.457 193 G N 0.517 109.246 108.800 -0.118 0.000 2.132 193 G HA2 -0.252 3.709 3.960 0.001 0.000 0.234 193 G HA3 -0.252 3.709 3.960 0.001 0.000 0.234 193 G C 0.034 174.930 174.900 -0.005 0.000 0.989 193 G CA -0.250 44.824 45.100 -0.044 0.000 0.676 193 G HN 0.205 nan 8.290 nan 0.000 0.522 194 L N -0.329 120.885 121.223 -0.014 0.000 2.357 194 L HA 0.630 4.970 4.340 0.001 0.000 0.273 194 L C 0.593 177.462 176.870 -0.002 0.000 1.080 194 L CA -1.121 53.727 54.840 0.013 0.000 0.803 194 L CB 0.999 43.070 42.059 0.021 0.000 1.174 194 L HN -0.121 nan 8.230 nan 0.000 0.443 195 K N 1.494 121.897 120.400 0.005 0.000 2.249 195 K HA 0.398 4.718 4.320 0.001 0.000 0.280 195 K C -0.749 175.847 176.600 -0.006 0.000 1.033 195 K CA -0.159 56.126 56.287 -0.003 0.000 0.946 195 K CB 1.450 33.951 32.500 0.002 0.000 1.005 195 K HN 0.326 nan 8.250 nan 0.000 0.469 196 V N 3.563 123.467 119.914 -0.017 0.000 2.495 196 V HA 0.570 4.690 4.120 0.001 0.000 0.298 196 V C -0.942 175.139 176.094 -0.021 0.000 1.031 196 V CA -0.591 61.696 62.300 -0.022 0.000 0.871 196 V CB 1.512 33.311 31.823 -0.040 0.000 0.988 196 V HN 0.716 nan 8.190 nan 0.000 0.432 197 N N 3.786 122.481 118.700 -0.008 0.000 2.592 197 N HA 0.993 5.733 4.740 0.001 0.000 0.292 197 N C -0.384 175.131 175.510 0.007 0.000 1.260 197 N CA 0.159 53.209 53.050 -0.000 0.000 0.910 197 N CB 2.066 40.562 38.487 0.016 0.000 1.257 197 N HN 1.191 nan 8.380 nan 0.000 0.569 198 A N -2.168 120.665 122.820 0.020 0.000 2.511 198 A HA 0.729 5.049 4.320 0.001 0.000 0.293 198 A C 0.083 177.703 177.584 0.060 0.000 1.098 198 A CA 0.145 52.207 52.037 0.042 0.000 0.643 198 A CB 0.747 19.742 19.000 -0.008 0.000 1.302 198 A HN 0.837 nan 8.150 nan 0.000 0.446 199 G N -1.351 107.506 108.800 0.096 0.000 3.246 199 G HA2 0.019 3.979 3.960 0.001 0.000 0.218 199 G HA3 0.019 3.979 3.960 0.001 0.000 0.218 199 G C 0.148 175.112 174.900 0.107 0.000 0.978 199 G CA 0.290 45.433 45.100 0.071 0.000 0.825 199 G HN 1.374 nan 8.290 nan 0.000 0.546 200 H N 1.502 120.630 119.070 0.097 0.000 3.004 200 H HA 0.361 4.918 4.556 0.001 0.000 0.316 200 H C 1.584 176.992 175.328 0.133 0.000 1.014 200 H CA 1.921 58.029 56.048 0.100 0.000 1.454 200 H CB 0.487 30.337 29.762 0.146 0.000 1.472 200 H HN 1.243 nan 8.280 nan 0.000 0.571 201 G N 4.706 113.405 108.800 -0.168 0.000 2.189 201 G HA2 -0.263 3.697 3.960 0.001 0.000 0.267 201 G HA3 -0.263 3.697 3.960 0.001 0.000 0.267 201 G C 0.483 175.386 174.900 0.005 0.000 0.975 201 G CA 0.386 45.474 45.100 -0.020 0.000 0.644 201 G HN 0.587 nan 8.290 nan 0.000 0.537 202 L N 1.014 122.238 121.223 0.002 0.000 2.380 202 L HA 0.611 4.952 4.340 0.001 0.000 0.273 202 L C 0.999 177.837 176.870 -0.054 0.000 1.138 202 L CA -0.281 54.523 54.840 -0.059 0.000 0.832 202 L CB 0.618 42.669 42.059 -0.013 0.000 1.124 202 L HN 0.618 nan 8.230 nan 0.000 0.454 203 H N 0.022 119.087 119.070 -0.008 0.000 3.199 203 H HA 0.278 4.835 4.556 0.001 0.000 0.292 203 H C -0.252 175.016 175.328 -0.100 0.000 1.600 203 H CA -0.842 55.178 56.048 -0.047 0.000 1.235 203 H CB 0.281 30.095 29.762 0.087 0.000 1.839 203 H HN 0.293 nan 8.280 nan 0.000 0.623 204 Y N -0.556 119.891 120.300 0.245 0.000 2.561 204 Y HA 0.032 4.583 4.550 0.001 0.000 0.291 204 Y C 1.894 177.855 175.900 0.101 0.000 1.141 204 Y CA 1.473 59.608 58.100 0.058 0.000 1.303 204 Y CB 0.269 38.642 38.460 -0.145 0.000 1.015 204 Y HN 0.834 nan 8.280 nan 0.000 0.547 205 T N -3.988 110.792 114.554 0.377 0.000 3.044 205 T HA 0.072 4.423 4.350 0.001 0.000 0.260 205 T C 0.924 175.745 174.700 0.201 0.000 1.019 205 T CA 0.367 62.608 62.100 0.236 0.000 0.921 205 T CB -0.272 68.693 68.868 0.161 0.000 1.053 205 T HN 0.318 nan 8.240 nan 0.000 0.533 206 N N 0.220 119.005 118.700 0.142 0.000 2.171 206 N HA 0.162 4.902 4.740 0.001 0.000 0.212 206 N C 1.297 176.889 175.510 0.136 0.000 1.184 206 N CA -0.101 52.980 53.050 0.051 0.000 0.888 206 N CB -0.037 38.310 38.487 -0.232 0.000 1.038 206 N HN 0.184 nan 8.380 nan 0.000 0.517 207 V N 0.563 120.506 119.914 0.049 0.000 2.667 207 V HA -0.151 3.969 4.120 0.001 0.000 0.252 207 V C 1.792 177.905 176.094 0.032 0.000 1.065 207 V CA 1.861 64.172 62.300 0.019 0.000 1.083 207 V CB -0.319 31.464 31.823 -0.066 0.000 0.692 207 V HN 0.168 nan 8.190 nan 0.000 0.468 208 Q N 0.620 120.447 119.800 0.046 0.000 2.050 208 Q HA -0.076 4.265 4.340 0.001 0.000 0.202 208 Q C 2.333 178.357 176.000 0.040 0.000 0.980 208 Q CA 2.197 58.020 55.803 0.033 0.000 0.840 208 Q CB -0.698 28.060 28.738 0.032 0.000 0.898 208 Q HN 0.706 nan 8.270 nan 0.000 0.424 209 A N 0.258 123.116 122.820 0.065 0.000 1.969 209 A HA -0.128 4.193 4.320 0.001 0.000 0.218 209 A C 1.855 179.549 177.584 0.184 0.000 1.169 209 A CA 1.073 53.151 52.037 0.068 0.000 0.635 209 A CB -0.404 18.581 19.000 -0.025 0.000 0.810 209 A HN 0.276 nan 8.150 nan 0.000 0.445 210 I N -0.276 120.349 120.570 0.092 0.000 2.406 210 I HA -0.125 4.045 4.170 0.001 0.000 0.249 210 I C 2.840 178.952 176.117 -0.007 0.000 1.122 210 I CA 1.296 62.594 61.300 -0.003 0.000 1.431 210 I CB -1.596 36.336 38.000 -0.113 0.000 1.087 210 I HN 0.337 nan 8.210 nan 0.000 0.424 211 A N 1.053 123.873 122.820 -0.001 0.000 1.969 211 A HA -0.039 4.281 4.320 0.001 0.000 0.218 211 A C 2.534 180.115 177.584 -0.005 0.000 1.169 211 A CA 1.563 53.593 52.037 -0.012 0.000 0.635 211 A CB -0.602 18.389 19.000 -0.015 0.000 0.810 211 A HN 0.387 nan 8.150 nan 0.000 0.445 212 A N -0.318 122.511 122.820 0.016 0.000 2.024 212 A HA 0.095 4.415 4.320 0.001 0.000 0.220 212 A C 1.075 178.670 177.584 0.018 0.000 1.164 212 A CA 0.498 52.545 52.037 0.017 0.000 0.643 212 A CB -0.576 18.445 19.000 0.034 0.000 0.806 212 A HN 0.455 nan 8.150 nan 0.000 0.451 213 L N 1.105 122.343 121.223 0.025 0.000 2.456 213 L HA 0.109 4.449 4.340 0.001 0.000 0.277 213 L C -1.173 175.676 176.870 -0.034 0.000 1.124 213 L CA -1.331 53.505 54.840 -0.007 0.000 0.880 213 L CB 0.725 42.752 42.059 -0.053 0.000 1.192 213 L HN 0.199 nan 8.230 nan 0.000 0.463 214 P HA -0.073 nan 4.420 nan 0.000 0.229 214 P C 1.297 178.571 177.300 -0.044 0.000 1.160 214 P CA 0.731 63.804 63.100 -0.045 0.000 0.777 214 P CB 0.319 31.989 31.700 -0.050 0.000 0.814 215 G N 0.130 108.901 108.800 -0.049 0.000 2.534 215 G HA2 -0.055 3.906 3.960 0.001 0.000 0.217 215 G HA3 -0.055 3.906 3.960 0.001 0.000 0.217 215 G C 0.741 175.611 174.900 -0.050 0.000 1.128 215 G CA -0.113 44.957 45.100 -0.050 0.000 0.784 215 G HN 0.252 nan 8.290 nan 0.000 0.542 216 I N 1.579 122.117 120.570 -0.053 0.000 2.436 216 I HA 0.223 4.394 4.170 0.001 0.000 0.289 216 I C 1.666 177.762 176.117 -0.036 0.000 1.083 216 I CA -0.456 60.815 61.300 -0.049 0.000 1.372 216 I CB 1.648 39.614 38.000 -0.057 0.000 1.408 216 I HN 0.101 nan 8.210 nan 0.000 0.516 217 A N 5.688 128.491 122.820 -0.029 0.000 1.840 217 A HA -0.043 4.278 4.320 0.001 0.000 0.214 217 A C 0.903 178.474 177.584 -0.022 0.000 1.198 217 A CA 1.131 53.155 52.037 -0.022 0.000 0.608 217 A CB -0.025 18.966 19.000 -0.016 0.000 0.839 217 A HN 0.739 nan 8.150 nan 0.000 0.443 218 E N -1.123 119.065 120.200 -0.021 0.000 2.308 218 E HA 0.568 4.918 4.350 0.001 0.000 0.275 218 E C -1.804 174.784 176.600 -0.019 0.000 0.890 218 E CA -0.561 55.826 56.400 -0.020 0.000 0.754 218 E CB 1.360 31.051 29.700 -0.016 0.000 1.207 218 E HN 0.275 nan 8.360 nan 0.000 0.426 219 L N 3.795 125.003 121.223 -0.026 0.000 2.287 219 L HA 0.462 4.803 4.340 0.001 0.000 0.287 219 L C -0.477 176.377 176.870 -0.026 0.000 1.022 219 L CA -0.943 53.882 54.840 -0.024 0.000 0.814 219 L CB 1.224 43.260 42.059 -0.038 0.000 1.217 219 L HN 0.417 nan 8.230 nan 0.000 0.420 220 N N 5.619 124.311 118.700 -0.013 0.000 2.439 220 N HA 0.522 5.262 4.740 0.001 0.000 0.249 220 N C -0.738 174.753 175.510 -0.031 0.000 1.003 220 N CA -0.107 52.930 53.050 -0.022 0.000 0.942 220 N CB 1.856 40.332 38.487 -0.018 0.000 1.115 220 N HN 0.456 nan 8.380 nan 0.000 0.505 221 I N 0.133 120.677 120.570 -0.044 0.000 2.509 221 I HA 0.462 4.633 4.170 0.001 0.000 0.293 221 I C 1.072 177.164 176.117 -0.042 0.000 1.020 221 I CA -0.657 60.611 61.300 -0.053 0.000 1.088 221 I CB 2.332 40.282 38.000 -0.082 0.000 1.267 221 I HN 0.461 nan 8.210 nan 0.000 0.430 222 G N 2.120 110.895 108.800 -0.041 0.000 2.449 222 G HA2 -0.017 3.944 3.960 0.001 0.000 0.192 222 G HA3 -0.017 3.944 3.960 0.001 0.000 0.192 222 G C 1.197 176.119 174.900 0.037 0.000 1.776 222 G CA 0.186 45.268 45.100 -0.030 0.000 0.699 222 G HN 0.671 nan 8.290 nan 0.000 0.745 223 H N 1.328 120.343 119.070 -0.091 0.000 2.387 223 H HA -0.065 4.492 4.556 0.001 0.000 0.299 223 H C 2.661 178.083 175.328 0.156 0.000 1.099 223 H CA 1.822 57.900 56.048 0.050 0.000 1.315 223 H CB -0.124 29.678 29.762 0.068 0.000 1.380 223 H HN 0.275 nan 8.280 nan 0.000 0.513 224 A N 1.129 124.079 122.820 0.217 0.000 1.940 224 A HA -0.129 4.191 4.320 0.001 0.000 0.219 224 A C 2.734 180.506 177.584 0.314 0.000 1.176 224 A CA 1.477 53.671 52.037 0.261 0.000 0.631 224 A CB -0.656 18.488 19.000 0.240 0.000 0.814 224 A HN 0.462 nan 8.150 nan 0.000 0.446 225 I N -0.589 120.110 120.570 0.214 0.000 2.233 225 I HA -0.162 4.008 4.170 0.001 0.000 0.243 225 I C 2.297 178.560 176.117 0.243 0.000 1.093 225 I CA 1.010 62.443 61.300 0.222 0.000 1.380 225 I CB -0.416 37.579 38.000 -0.009 0.000 1.067 225 I HN 0.146 nan 8.210 nan 0.000 0.413 226 V N 1.339 121.411 119.914 0.263 0.000 2.343 226 V HA -0.270 3.851 4.120 0.001 0.000 0.247 226 V C 2.775 178.945 176.094 0.127 0.000 1.051 226 V CA 1.938 64.419 62.300 0.301 0.000 1.036 226 V CB -1.147 30.797 31.823 0.200 0.000 0.654 226 V HN 0.466 nan 8.190 nan 0.000 0.451 227 A N -0.327 122.493 122.820 0.001 0.000 1.877 227 A HA -0.300 4.020 4.320 0.001 0.000 0.216 227 A C 2.170 179.879 177.584 0.209 0.000 1.186 227 A CA 2.364 54.416 52.037 0.025 0.000 0.620 227 A CB -0.845 18.142 19.000 -0.022 0.000 0.822 227 A HN 0.688 nan 8.150 nan 0.000 0.443 228 H N -0.012 119.129 119.070 0.118 0.000 2.357 228 H HA 0.096 4.652 4.556 0.001 0.000 0.301 228 H C 2.185 177.577 175.328 0.108 0.000 1.082 228 H CA 1.578 57.668 56.048 0.071 0.000 1.342 228 H CB -0.383 29.294 29.762 -0.142 0.000 1.389 228 H HN 0.378 nan 8.280 nan 0.000 0.511 229 A N 0.030 122.923 122.820 0.121 0.000 1.948 229 A HA -0.169 4.152 4.320 0.001 0.000 0.220 229 A C 2.711 180.315 177.584 0.034 0.000 1.177 229 A CA 1.753 53.853 52.037 0.105 0.000 0.636 229 A CB -1.094 18.132 19.000 0.376 0.000 0.815 229 A HN 0.331 nan 8.150 nan 0.000 0.449 230 V N -1.414 118.496 119.914 -0.008 0.000 2.282 230 V HA -0.301 3.819 4.120 0.001 0.000 0.249 230 V C 2.291 178.208 176.094 -0.296 0.000 1.057 230 V CA 2.426 64.614 62.300 -0.187 0.000 1.032 230 V CB -0.903 30.728 31.823 -0.319 0.000 0.645 230 V HN 0.607 nan 8.190 nan 0.000 0.447 231 F N -1.352 118.548 119.950 -0.083 0.000 2.335 231 F HA 0.052 4.579 4.527 -0.000 0.000 0.296 231 F C 1.979 177.690 175.800 -0.147 0.000 1.091 231 F CA 0.939 58.875 58.000 -0.106 0.000 1.399 231 F CB -0.044 38.890 39.000 -0.110 0.000 1.067 231 F HN -0.077 nan 8.300 nan 0.000 0.520 232 V N -1.334 118.540 119.914 -0.067 0.000 3.556 232 V HA 0.452 4.572 4.120 0.001 0.000 0.287 232 V C 0.473 176.516 176.094 -0.084 0.000 1.422 232 V CA 0.519 62.727 62.300 -0.155 0.000 1.038 232 V CB 0.093 31.623 31.823 -0.489 0.000 0.850 232 V HN 0.377 nan 8.190 nan 0.000 0.437 233 G N -0.902 107.881 108.800 -0.029 0.000 2.777 233 G HA2 -0.243 3.718 3.960 0.001 0.000 0.686 233 G HA3 -0.243 3.718 3.960 0.001 0.000 0.686 233 G C 0.093 175.059 174.900 0.110 0.000 1.177 233 G CA 0.089 45.218 45.100 0.048 0.000 0.775 233 G HN 0.276 nan 8.290 nan 0.000 0.613 234 W N 1.786 123.073 121.300 -0.022 0.000 2.358 234 W HA -0.117 4.544 4.660 0.000 0.000 0.303 234 W C 1.775 178.308 176.519 0.023 0.000 1.208 234 W CA 2.286 59.634 57.345 0.006 0.000 1.274 234 W CB -0.084 29.380 29.460 0.006 0.000 1.138 234 W HN 0.854 nan 8.180 nan 0.000 0.515 235 D N 0.242 120.702 120.400 0.100 0.000 2.123 235 D HA -0.239 4.401 4.640 0.001 0.000 0.196 235 D C 1.811 178.075 176.300 -0.059 0.000 0.992 235 D CA 1.825 55.820 54.000 -0.008 0.000 0.833 235 D CB -0.296 40.538 40.800 0.056 0.000 0.954 235 D HN -0.015 nan 8.370 nan 0.000 0.455 236 N N 0.003 118.687 118.700 -0.027 0.000 2.216 236 N HA -0.087 4.654 4.740 0.001 0.000 0.183 236 N C 1.720 177.226 175.510 -0.007 0.000 1.017 236 N CA 1.110 54.148 53.050 -0.020 0.000 0.861 236 N CB -0.384 38.089 38.487 -0.023 0.000 0.986 236 N HN 0.251 nan 8.380 nan 0.000 0.428 237 A N 1.033 123.830 122.820 -0.038 0.000 1.898 237 A HA -0.052 4.268 4.320 0.001 0.000 0.216 237 A C 2.540 180.151 177.584 0.045 0.000 1.181 237 A CA 1.182 53.271 52.037 0.086 0.000 0.620 237 A CB -0.687 18.334 19.000 0.035 0.000 0.819 237 A HN 0.083 nan 8.150 nan 0.000 0.442 238 V N -0.080 119.699 119.914 -0.225 0.000 2.244 238 V HA -0.234 3.887 4.120 0.001 0.000 0.244 238 V C 2.597 178.633 176.094 -0.097 0.000 1.042 238 V CA 2.143 64.290 62.300 -0.256 0.000 1.006 238 V CB -0.847 30.714 31.823 -0.437 0.000 0.641 238 V HN 0.640 nan 8.190 nan 0.000 0.446 239 R N -0.092 120.364 120.500 -0.074 0.000 2.113 239 R HA -0.290 4.050 4.340 0.001 0.000 0.244 239 R C 2.421 178.734 176.300 0.021 0.000 1.142 239 R CA 2.504 58.590 56.100 -0.023 0.000 0.953 239 R CB -0.356 29.936 30.300 -0.012 0.000 0.860 239 R HN 0.696 nan 8.270 nan 0.000 0.438 240 E N -0.171 120.073 120.200 0.074 0.000 2.077 240 E HA -0.248 4.102 4.350 0.001 0.000 0.193 240 E C 1.967 178.658 176.600 0.151 0.000 0.989 240 E CA 1.512 57.994 56.400 0.136 0.000 0.800 240 E CB -0.093 29.731 29.700 0.206 0.000 0.746 240 E HN 0.240 nan 8.360 nan 0.000 0.452 241 M N 1.227 120.919 119.600 0.153 0.000 2.117 241 M HA -0.146 4.334 4.480 0.001 0.000 0.262 241 M C 2.034 178.299 176.300 -0.059 0.000 1.065 241 M CA 1.753 57.023 55.300 -0.049 0.000 1.114 241 M CB -0.191 32.269 32.600 -0.232 0.000 1.361 241 M HN -0.127 nan 8.290 nan 0.000 0.408 242 K N 0.342 120.717 120.400 -0.040 0.000 2.063 242 K HA -0.021 4.299 4.320 0.001 0.000 0.208 242 K C 1.827 178.418 176.600 -0.014 0.000 1.048 242 K CA 1.975 58.240 56.287 -0.036 0.000 0.928 242 K CB -0.855 31.625 32.500 -0.035 0.000 0.713 242 K HN 0.440 nan 8.250 nan 0.000 0.442 243 A N 0.604 123.428 122.820 0.006 0.000 1.877 243 A HA -0.098 4.222 4.320 0.001 0.000 0.216 243 A C 2.282 179.876 177.584 0.016 0.000 1.186 243 A CA 1.731 53.777 52.037 0.016 0.000 0.620 243 A CB -0.668 18.349 19.000 0.028 0.000 0.822 243 A HN 0.351 nan 8.150 nan 0.000 0.443 244 I N -0.938 119.646 120.570 0.022 0.000 2.286 244 I HA -0.310 3.860 4.170 0.001 0.000 0.248 244 I C 2.697 178.814 176.117 0.000 0.000 1.115 244 I CA 1.588 62.901 61.300 0.020 0.000 1.392 244 I CB -0.300 37.719 38.000 0.031 0.000 1.065 244 I HN 0.368 nan 8.210 nan 0.000 0.418 245 M N -0.423 119.166 119.600 -0.019 0.000 2.123 245 M HA -0.142 4.338 4.480 0.001 0.000 0.263 245 M C 2.382 178.674 176.300 -0.013 0.000 1.069 245 M CA 1.378 56.663 55.300 -0.025 0.000 1.133 245 M CB -0.302 32.273 32.600 -0.042 0.000 1.356 245 M HN 0.024 nan 8.290 nan 0.000 0.415 246 V N 0.507 120.416 119.914 -0.009 0.000 2.343 246 V HA -0.271 3.849 4.120 0.001 0.000 0.247 246 V C 2.621 178.721 176.094 0.009 0.000 1.051 246 V CA 2.068 64.367 62.300 -0.000 0.000 1.036 246 V CB -1.175 30.650 31.823 0.003 0.000 0.654 246 V HN 0.525 nan 8.190 nan 0.000 0.451 247 A N -0.106 122.722 122.820 0.012 0.000 1.902 247 A HA -0.130 4.190 4.320 0.001 0.000 0.217 247 A C 2.430 180.024 177.584 0.016 0.000 1.181 247 A CA 2.153 54.201 52.037 0.019 0.000 0.623 247 A CB -0.803 18.210 19.000 0.021 0.000 0.818 247 A HN 0.574 nan 8.150 nan 0.000 0.443 248 A N -0.116 122.709 122.820 0.009 0.000 1.877 248 A HA -0.148 4.172 4.320 0.001 0.000 0.216 248 A C 2.193 179.774 177.584 -0.005 0.000 1.186 248 A CA 2.224 54.263 52.037 0.004 0.000 0.620 248 A CB -0.454 18.549 19.000 0.004 0.000 0.822 248 A HN 0.497 nan 8.150 nan 0.000 0.443 249 R N -0.045 120.448 120.500 -0.011 0.000 2.070 249 R HA -0.067 4.273 4.340 0.001 0.000 0.233 249 R C 1.782 178.052 176.300 -0.050 0.000 1.137 249 R CA 2.347 58.430 56.100 -0.029 0.000 0.945 249 R CB -1.206 29.078 30.300 -0.026 0.000 0.845 249 R HN 0.233 nan 8.270 nan 0.000 0.430 250 V N 1.031 120.933 119.914 -0.020 0.000 2.453 250 V HA -0.081 4.039 4.120 0.001 0.000 0.247 250 V C 2.376 178.480 176.094 0.017 0.000 1.048 250 V CA 1.697 63.994 62.300 -0.005 0.000 1.049 250 V CB -0.865 31.015 31.823 0.095 0.000 0.672 250 V HN 0.544 nan 8.190 nan 0.000 0.457 251 A N 0.113 122.954 122.820 0.035 0.000 1.933 251 A HA -0.077 4.243 4.320 0.001 0.000 0.218 251 A C 2.359 179.945 177.584 0.002 0.000 1.175 251 A CA 1.943 54.008 52.037 0.047 0.000 0.628 251 A CB -0.598 18.422 19.000 0.034 0.000 0.814 251 A HN 0.557 nan 8.150 nan 0.000 0.444 252 A N -0.652 122.147 122.820 -0.036 0.000 2.014 252 A HA 0.161 4.482 4.320 0.001 0.000 0.218 252 A C 2.005 179.526 177.584 -0.106 0.000 1.163 252 A CA 1.009 53.017 52.037 -0.048 0.000 0.652 252 A CB -0.412 18.568 19.000 -0.033 0.000 0.808 252 A HN 0.450 nan 8.150 nan 0.000 0.449 253 L N -1.130 119.955 121.223 -0.230 0.000 2.376 253 L HA 0.010 4.350 4.340 0.001 0.000 0.219 253 L C 0.805 177.408 176.870 -0.446 0.000 1.133 253 L CA 0.503 55.105 54.840 -0.395 0.000 0.816 253 L CB -0.326 41.373 42.059 -0.600 0.000 0.933 253 L HN 0.531 nan 8.230 nan 0.000 0.449 254 H N 0.000 119.071 119.070 0.002 0.000 2.539 254 H HA 0.000 4.556 4.556 0.001 0.000 0.296 254 H CA 0.000 56.049 56.048 0.001 0.000 1.023 254 H CB 0.000 29.762 29.762 0.001 0.000 1.292 254 H HN 0.000 nan 8.280 nan 0.000 0.496