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 1rxu_1_G DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.595 174.600 -0.008 0.000 1.055 4 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 4 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 5 D N 1.088 121.488 120.400 0.001 0.000 2.346 5 D HA 0.195 4.835 4.640 0.000 0.000 0.206 5 D C 0.756 177.073 176.300 0.028 0.000 1.001 5 D CA 1.321 55.330 54.000 0.015 0.000 0.871 5 D CB 0.748 41.557 40.800 0.016 0.000 0.943 5 D HN 0.619 nan 8.370 nan 0.000 0.518 6 V N -2.288 117.639 119.914 0.023 0.000 2.914 6 V HA 0.385 4.505 4.120 0.000 0.000 0.314 6 V C 0.837 176.958 176.094 0.045 0.000 1.084 6 V CA -1.058 61.273 62.300 0.051 0.000 0.963 6 V CB 1.722 33.569 31.823 0.041 0.000 1.025 6 V HN -0.086 nan 8.190 nan 0.000 0.432 7 F N 1.148 121.060 119.950 -0.064 0.000 2.171 7 F HA -0.050 4.477 4.527 0.000 0.000 0.300 7 F C 1.945 177.563 175.800 -0.304 0.000 1.090 7 F CA 2.462 60.352 58.000 -0.184 0.000 1.293 7 F CB 0.212 39.079 39.000 -0.222 0.000 1.013 7 F HN 0.843 nan 8.300 nan 0.000 0.486 8 H N -1.268 117.680 119.070 -0.203 0.000 2.481 8 H HA 0.203 4.759 4.556 0.000 0.000 0.291 8 H C 2.000 177.182 175.328 -0.243 0.000 1.009 8 H CA 0.894 56.766 56.048 -0.295 0.000 1.282 8 H CB -0.130 29.460 29.762 -0.287 0.000 1.457 8 H HN 0.111 nan 8.280 nan 0.000 0.525 9 L N -0.216 120.954 121.223 -0.088 0.000 2.313 9 L HA 0.124 4.464 4.340 0.000 0.000 0.214 9 L C 0.961 177.894 176.870 0.106 0.000 1.119 9 L CA 0.724 55.564 54.840 0.000 0.000 0.809 9 L CB -0.402 41.641 42.059 -0.028 0.000 0.933 9 L HN 0.541 nan 8.230 nan 0.000 0.449 10 G N 1.485 110.255 108.800 -0.051 0.000 2.314 10 G HA2 -0.265 3.695 3.960 0.000 0.000 0.292 10 G HA3 -0.265 3.695 3.960 0.000 0.000 0.292 10 G C -0.238 174.694 174.900 0.052 0.000 1.059 10 G CA 0.119 45.182 45.100 -0.061 0.000 0.982 10 G HN 0.257 nan 8.290 nan 0.000 0.505 11 L N -0.409 120.828 121.223 0.024 0.000 2.323 11 L HA 0.902 5.242 4.340 0.000 0.000 0.265 11 L C 0.659 177.537 176.870 0.013 0.000 1.012 11 L CA -0.619 54.238 54.840 0.028 0.000 0.820 11 L CB 2.455 44.535 42.059 0.036 0.000 1.334 11 L HN 0.380 nan 8.230 nan 0.000 0.427 12 T N -3.490 111.070 114.554 0.011 0.000 2.908 12 T HA 0.302 4.652 4.350 0.000 0.000 0.290 12 T C 0.530 175.235 174.700 0.009 0.000 1.034 12 T CA -0.843 61.261 62.100 0.008 0.000 1.010 12 T CB 2.058 70.928 68.868 0.003 0.000 1.068 12 T HN 0.639 nan 8.240 nan 0.000 0.481 13 K N 0.923 121.329 120.400 0.010 0.000 2.218 13 K HA -0.191 4.129 4.320 0.000 0.000 0.205 13 K C 2.015 178.617 176.600 0.004 0.000 1.046 13 K CA 1.533 57.825 56.287 0.009 0.000 0.933 13 K CB -0.196 32.310 32.500 0.010 0.000 0.728 13 K HN 0.705 nan 8.250 nan 0.000 0.454 14 N N 0.359 119.060 118.700 0.002 0.000 2.244 14 N HA -0.144 4.596 4.740 0.000 0.000 0.183 14 N C 0.828 176.335 175.510 -0.005 0.000 1.016 14 N CA 0.995 54.044 53.050 -0.002 0.000 0.866 14 N CB 0.083 38.568 38.487 -0.003 0.000 0.980 14 N HN 0.229 nan 8.380 nan 0.000 0.430 15 D N 0.765 121.162 120.400 -0.004 0.000 2.178 15 D HA -0.112 4.528 4.640 0.000 0.000 0.201 15 D C 1.823 178.119 176.300 -0.006 0.000 0.980 15 D CA 0.603 54.598 54.000 -0.009 0.000 0.842 15 D CB -0.001 40.796 40.800 -0.006 0.000 0.948 15 D HN 0.257 nan 8.370 nan 0.000 0.472 16 L N 0.100 121.322 121.223 -0.001 0.000 2.313 16 L HA -0.010 4.330 4.340 0.000 0.000 0.214 16 L C 0.796 177.663 176.870 -0.004 0.000 1.119 16 L CA 0.704 55.544 54.840 -0.001 0.000 0.809 16 L CB -0.401 41.657 42.059 -0.001 0.000 0.933 16 L HN -0.002 nan 8.230 nan 0.000 0.449 17 Q N -0.474 119.323 119.800 -0.005 0.000 2.468 17 Q HA -0.252 4.088 4.340 0.000 0.000 0.289 17 Q C 1.019 177.015 176.000 -0.006 0.000 1.299 17 Q CA 0.370 56.169 55.803 -0.005 0.000 0.838 17 Q CB -1.657 27.078 28.738 -0.005 0.000 1.195 17 Q HN 0.620 nan 8.270 nan 0.000 0.456 18 G N -2.255 106.541 108.800 -0.007 0.000 2.148 18 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 18 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 18 G C 0.265 175.155 174.900 -0.016 0.000 0.981 18 G CA 0.183 45.277 45.100 -0.009 0.000 0.670 18 G HN 1.187 nan 8.290 nan 0.000 0.528 19 A N 0.000 122.809 122.820 -0.018 0.000 2.531 19 A HA 0.596 4.916 4.320 0.000 0.000 0.236 19 A C 1.489 179.043 177.584 -0.050 0.000 1.062 19 A CA 1.774 53.793 52.037 -0.031 0.000 0.760 19 A CB 0.245 19.229 19.000 -0.027 0.000 0.995 19 A HN 1.581 nan 8.150 nan 0.000 0.501 20 T N 0.112 114.624 114.554 -0.069 0.000 2.986 20 T HA 0.351 4.701 4.350 0.000 0.000 0.264 20 T C 0.182 174.780 174.700 -0.170 0.000 0.964 20 T CA 0.057 62.097 62.100 -0.100 0.000 0.895 20 T CB -0.375 68.453 68.868 -0.066 0.000 1.163 20 T HN 0.507 nan 8.240 nan 0.000 0.517 21 L N 1.815 122.946 121.223 -0.153 0.000 2.334 21 L HA 0.862 5.202 4.340 0.000 0.000 0.276 21 L C -1.281 175.473 176.870 -0.193 0.000 1.014 21 L CA -0.970 53.754 54.840 -0.193 0.000 0.815 21 L CB 1.717 43.709 42.059 -0.111 0.000 1.268 21 L HN 0.225 nan 8.230 nan 0.000 0.428 22 A N 5.859 128.521 122.820 -0.263 0.000 2.359 22 A HA 0.634 4.954 4.320 0.000 0.000 0.303 22 A C -0.871 176.689 177.584 -0.040 0.000 1.066 22 A CA -0.539 51.413 52.037 -0.142 0.000 0.730 22 A CB 0.895 19.798 19.000 -0.163 0.000 1.211 22 A HN 0.676 nan 8.150 nan 0.000 0.439 23 I N 2.772 123.347 120.570 0.007 0.000 2.416 23 I HA 0.305 4.475 4.170 0.000 0.000 0.288 23 I C -0.016 176.145 176.117 0.072 0.000 1.051 23 I CA -0.406 60.915 61.300 0.036 0.000 1.375 23 I CB 1.544 39.555 38.000 0.018 0.000 1.407 23 I HN 0.470 nan 8.210 nan 0.000 0.516 24 V N 5.964 125.936 119.914 0.095 0.000 2.289 24 V HA 0.487 4.607 4.120 0.000 0.000 0.272 24 V C -2.450 173.688 176.094 0.073 0.000 1.026 24 V CA -1.928 60.440 62.300 0.113 0.000 0.807 24 V CB 0.370 32.297 31.823 0.172 0.000 1.044 24 V HN 0.470 nan 8.190 nan 0.000 0.443 25 P HA 0.313 nan 4.420 nan 0.000 0.274 25 P C 0.849 178.166 177.300 0.029 0.000 1.256 25 P CA 0.345 63.461 63.100 0.027 0.000 0.795 25 P CB 1.757 33.461 31.700 0.006 0.000 1.038 26 G N -0.513 108.293 108.800 0.010 0.000 2.486 26 G HA2 -0.038 3.922 3.960 0.000 0.000 0.210 26 G HA3 -0.038 3.922 3.960 0.000 0.000 0.210 26 G C 0.224 175.110 174.900 -0.023 0.000 1.168 26 G CA 0.363 45.462 45.100 -0.002 0.000 0.820 26 G HN 0.525 nan 8.290 nan 0.000 0.544 27 D N 0.680 121.064 120.400 -0.026 0.000 2.312 27 D HA 0.276 4.916 4.640 0.000 0.000 0.252 27 D C -1.461 174.819 176.300 -0.034 0.000 1.150 27 D CA -2.359 51.617 54.000 -0.039 0.000 0.870 27 D CB 1.977 42.754 40.800 -0.039 0.000 1.153 27 D HN -0.036 nan 8.370 nan 0.000 0.457 28 P HA -0.054 nan 4.420 nan 0.000 0.222 28 P C 0.435 177.721 177.300 -0.023 0.000 1.147 28 P CA 0.714 63.804 63.100 -0.016 0.000 0.790 28 P CB 0.342 32.029 31.700 -0.022 0.000 0.780 29 D N -1.036 119.341 120.400 -0.039 0.000 2.317 29 D HA -0.060 4.580 4.640 0.000 0.000 0.211 29 D C 1.844 178.094 176.300 -0.083 0.000 0.966 29 D CA 0.578 54.547 54.000 -0.052 0.000 0.876 29 D CB -0.170 40.604 40.800 -0.043 0.000 0.927 29 D HN 0.198 nan 8.370 nan 0.000 0.519 30 R N 0.700 121.155 120.500 -0.076 0.000 2.307 30 R HA -0.000 4.340 4.340 0.000 0.000 0.199 30 R C 1.909 178.128 176.300 -0.135 0.000 1.000 30 R CA 0.065 56.111 56.100 -0.090 0.000 1.023 30 R CB 0.222 30.488 30.300 -0.057 0.000 0.908 30 R HN -0.035 nan 8.270 nan 0.000 0.473 31 V N 0.813 120.637 119.914 -0.149 0.000 2.237 31 V HA -0.258 3.862 4.120 0.000 0.000 0.245 31 V C 2.326 178.126 176.094 -0.491 0.000 1.046 31 V CA 2.151 64.327 62.300 -0.206 0.000 1.007 31 V CB -0.539 31.235 31.823 -0.081 0.000 0.638 31 V HN 0.440 nan 8.190 nan 0.000 0.445 32 E N 0.403 120.149 120.200 -0.757 0.000 2.058 32 E HA -0.322 4.028 4.350 0.000 0.000 0.194 32 E C 2.250 178.482 176.600 -0.615 0.000 0.997 32 E CA 1.713 57.403 56.400 -1.183 0.000 0.801 32 E CB -0.082 29.003 29.700 -1.024 0.000 0.746 32 E HN 0.419 nan 8.360 nan 0.000 0.450 33 K N 0.496 120.678 120.400 -0.363 0.000 2.077 33 K HA -0.183 4.137 4.320 0.000 0.000 0.213 33 K C 2.031 178.522 176.600 -0.183 0.000 1.051 33 K CA 1.862 58.019 56.287 -0.216 0.000 0.929 33 K CB -0.302 32.110 32.500 -0.147 0.000 0.715 33 K HN 0.252 nan 8.250 nan 0.000 0.451 34 I N -0.613 119.846 120.570 -0.185 0.000 2.277 34 I HA -0.194 3.976 4.170 0.000 0.000 0.243 34 I C 2.159 178.203 176.117 -0.122 0.000 1.094 34 I CA 1.028 62.255 61.300 -0.122 0.000 1.393 34 I CB -0.285 37.664 38.000 -0.086 0.000 1.078 34 I HN 0.149 nan 8.210 nan 0.000 0.417 35 A N 0.807 123.514 122.820 -0.189 0.000 1.978 35 A HA -0.215 4.105 4.320 0.000 0.000 0.220 35 A C 2.495 180.033 177.584 -0.077 0.000 1.170 35 A CA 1.903 53.875 52.037 -0.107 0.000 0.636 35 A CB -0.865 18.056 19.000 -0.131 0.000 0.810 35 A HN 0.441 nan 8.150 nan 0.000 0.448 36 A N -0.524 122.205 122.820 -0.151 0.000 1.972 36 A HA -0.006 4.314 4.320 0.000 0.000 0.219 36 A C 1.894 179.453 177.584 -0.042 0.000 1.169 36 A CA 1.280 53.265 52.037 -0.087 0.000 0.635 36 A CB -0.424 18.504 19.000 -0.119 0.000 0.810 36 A HN 0.431 nan 8.150 nan 0.000 0.446 37 L N -1.061 120.134 121.223 -0.046 0.000 2.549 37 L HA 0.022 4.362 4.340 0.000 0.000 0.229 37 L C 0.873 177.737 176.870 -0.010 0.000 1.158 37 L CA 0.783 55.607 54.840 -0.027 0.000 0.842 37 L CB -0.819 41.223 42.059 -0.028 0.000 0.952 37 L HN 0.516 nan 8.230 nan 0.000 0.452 38 M N -1.618 117.981 119.600 -0.002 0.000 2.861 38 M HA 0.331 4.811 4.480 0.000 0.000 0.294 38 M C -0.632 175.684 176.300 0.025 0.000 1.185 38 M CA -0.885 54.423 55.300 0.013 0.000 0.809 38 M CB 1.283 33.895 32.600 0.020 0.000 1.722 38 M HN -0.188 nan 8.290 nan 0.000 0.496 39 D N 1.255 121.672 120.400 0.029 0.000 2.253 39 D HA 0.210 4.850 4.640 0.000 0.000 0.249 39 D C -0.424 175.905 176.300 0.049 0.000 1.049 39 D CA -0.154 53.866 54.000 0.033 0.000 0.929 39 D CB 0.837 41.650 40.800 0.023 0.000 1.176 39 D HN 0.410 nan 8.370 nan 0.000 0.437 40 K N -0.647 119.784 120.400 0.051 0.000 3.451 40 K HA -0.150 4.170 4.320 0.000 0.000 0.273 40 K C -2.462 174.195 176.600 0.095 0.000 0.944 40 K CA 0.164 56.486 56.287 0.058 0.000 0.734 40 K CB -1.766 30.755 32.500 0.036 0.000 1.437 40 K HN 0.319 nan 8.250 nan 0.000 0.454 41 P HA 0.219 nan 4.420 nan 0.000 0.276 41 P C -0.362 177.108 177.300 0.284 0.000 1.243 41 P CA -0.347 62.934 63.100 0.302 0.000 0.768 41 P CB 1.109 33.015 31.700 0.343 0.000 0.856 42 V N 4.154 124.158 119.914 0.150 0.000 2.686 42 V HA 0.281 4.401 4.120 0.000 0.000 0.306 42 V C 0.111 175.722 176.094 -0.804 0.000 1.065 42 V CA -0.888 61.257 62.300 -0.258 0.000 0.894 42 V CB 2.201 33.940 31.823 -0.140 0.000 1.004 42 V HN 0.416 nan 8.190 nan 0.000 0.424 43 K N 4.038 123.556 120.400 -1.471 0.000 2.322 43 K HA 0.416 4.736 4.320 0.000 0.000 0.283 43 K C 0.214 176.397 176.600 -0.695 0.000 1.042 43 K CA -0.195 55.082 56.287 -1.683 0.000 0.958 43 K CB 0.816 32.506 32.500 -1.351 0.000 0.984 43 K HN 0.654 nan 8.250 nan 0.000 0.473 44 L N 2.469 123.412 121.223 -0.467 0.000 2.347 44 L HA 0.348 4.688 4.340 0.000 0.000 0.196 44 L C 0.425 177.215 176.870 -0.133 0.000 1.072 44 L CA 0.151 54.865 54.840 -0.209 0.000 0.817 44 L CB 0.403 42.404 42.059 -0.096 0.000 1.029 44 L HN 0.782 nan 8.230 nan 0.000 0.478 45 A N -1.107 121.655 122.820 -0.097 0.000 2.612 45 A HA 0.610 4.930 4.320 0.000 0.000 0.293 45 A C -1.162 176.377 177.584 -0.075 0.000 1.075 45 A CA -0.268 51.729 52.037 -0.067 0.000 0.680 45 A CB 1.799 20.841 19.000 0.070 0.000 1.279 45 A HN -0.120 nan 8.150 nan 0.000 0.411 46 S N 0.812 116.355 115.700 -0.262 0.000 2.737 46 S HA 0.616 5.086 4.470 0.000 0.000 0.269 46 S C -1.642 172.690 174.600 -0.448 0.000 1.150 46 S CA -0.485 57.598 58.200 -0.194 0.000 1.077 46 S CB 0.187 63.327 63.200 -0.099 0.000 1.075 46 S HN 0.710 nan 8.310 nan 0.000 0.476 47 H N 3.196 122.337 119.070 0.119 0.000 2.679 47 H HA 0.536 5.092 4.556 0.000 0.000 0.360 47 H C 0.628 176.055 175.328 0.165 0.000 1.105 47 H CA -0.490 55.628 56.048 0.117 0.000 1.196 47 H CB 1.604 31.428 29.762 0.103 0.000 1.636 47 H HN 0.728 nan 8.280 nan 0.000 0.531 48 R N 0.436 121.053 120.500 0.194 0.000 3.630 48 R HA -0.250 4.090 4.340 0.000 0.000 0.547 48 R C 1.328 177.573 176.300 -0.092 0.000 0.241 48 R CA 2.003 58.142 56.100 0.065 0.000 1.698 48 R CB -0.630 29.750 30.300 0.134 0.000 0.916 48 R HN 0.810 nan 8.270 nan 0.000 0.601 49 E N 1.535 121.506 120.200 -0.381 0.000 2.511 49 E HA -0.053 4.297 4.350 0.000 0.000 0.196 49 E C -0.246 176.060 176.600 -0.490 0.000 1.066 49 E CA 0.796 56.910 56.400 -0.476 0.000 0.871 49 E CB 0.028 29.388 29.700 -0.566 0.000 0.863 49 E HN 0.308 nan 8.360 nan 0.000 0.520 50 F N 1.820 121.814 119.950 0.072 0.000 2.313 50 F HA 0.312 4.839 4.527 0.000 0.000 0.369 50 F C 0.177 176.030 175.800 0.088 0.000 1.109 50 F CA -0.552 57.500 58.000 0.086 0.000 1.132 50 F CB 1.449 40.515 39.000 0.109 0.000 1.291 50 F HN -0.327 nan 8.300 nan 0.000 0.496 51 T N 1.951 116.635 114.554 0.218 0.000 2.794 51 T HA 0.523 4.873 4.350 0.000 0.000 0.280 51 T C -0.105 174.750 174.700 0.258 0.000 0.987 51 T CA -0.567 61.656 62.100 0.205 0.000 0.993 51 T CB 1.256 70.232 68.868 0.179 0.000 0.939 51 T HN 0.395 nan 8.240 nan 0.000 0.449 52 T N 3.293 118.000 114.554 0.254 0.000 2.812 52 T HA 0.502 4.852 4.350 0.000 0.000 0.282 52 T C -1.184 173.670 174.700 0.256 0.000 0.990 52 T CA -0.621 61.623 62.100 0.241 0.000 0.960 52 T CB 0.745 69.703 68.868 0.150 0.000 0.948 52 T HN 0.460 nan 8.240 nan 0.000 0.438 53 W N 1.728 123.044 121.300 0.027 0.000 2.781 53 W HA 0.664 5.324 4.660 0.000 0.000 0.345 53 W C 0.172 176.697 176.519 0.011 0.000 1.085 53 W CA -1.079 56.275 57.345 0.014 0.000 1.198 53 W CB 1.383 30.849 29.460 0.010 0.000 1.423 53 W HN 0.378 nan 8.180 nan 0.000 0.532 54 R N 1.554 122.162 120.500 0.180 0.000 2.664 54 R HA 0.885 5.225 4.340 0.000 0.000 0.286 54 R C -0.618 175.774 176.300 0.153 0.000 0.967 54 R CA -0.365 55.807 56.100 0.119 0.000 0.933 54 R CB 1.521 31.845 30.300 0.040 0.000 1.146 54 R HN 0.646 nan 8.270 nan 0.000 0.468 55 A N 2.327 125.214 122.820 0.111 0.000 2.533 55 A HA 0.497 4.817 4.320 0.000 0.000 0.293 55 A C -1.565 176.050 177.584 0.053 0.000 1.228 55 A CA -0.677 51.418 52.037 0.097 0.000 0.689 55 A CB 1.753 20.817 19.000 0.106 0.000 1.303 55 A HN 0.686 nan 8.150 nan 0.000 0.444 56 E N -0.498 119.727 120.200 0.042 0.000 2.248 56 E HA 0.568 4.918 4.350 0.000 0.000 0.267 56 E C -2.151 174.460 176.600 0.017 0.000 0.877 56 E CA -0.618 55.797 56.400 0.024 0.000 0.759 56 E CB 2.103 31.816 29.700 0.022 0.000 1.182 56 E HN 0.393 nan 8.360 nan 0.000 0.418 57 L N 3.945 125.173 121.223 0.009 0.000 2.372 57 L HA 0.279 4.619 4.340 0.000 0.000 0.274 57 L C -1.020 175.851 176.870 0.001 0.000 0.988 57 L CA -0.093 54.749 54.840 0.004 0.000 0.833 57 L CB 1.382 43.441 42.059 -0.000 0.000 1.236 57 L HN 0.547 nan 8.230 nan 0.000 0.410 58 D N 4.359 124.760 120.400 0.002 0.000 2.701 58 D HA -0.210 4.430 4.640 0.000 0.000 0.235 58 D C 1.154 177.455 176.300 0.001 0.000 1.155 58 D CA 1.530 55.530 54.000 0.000 0.000 0.649 58 D CB -0.915 39.883 40.800 -0.002 0.000 1.050 58 D HN 1.140 nan 8.370 nan 0.000 0.425 59 G N -0.883 107.919 108.800 0.003 0.000 2.148 59 G HA2 -0.344 3.616 3.960 0.000 0.000 0.254 59 G HA3 -0.344 3.616 3.960 0.000 0.000 0.254 59 G C 0.201 175.102 174.900 0.001 0.000 0.981 59 G CA 0.681 45.783 45.100 0.003 0.000 0.670 59 G HN 0.445 nan 8.290 nan 0.000 0.528 60 K N 0.401 120.801 120.400 0.001 0.000 2.259 60 K HA 0.481 4.801 4.320 0.000 0.000 0.252 60 K C -2.906 173.694 176.600 -0.001 0.000 0.936 60 K CA -2.043 54.242 56.287 -0.002 0.000 0.810 60 K CB 2.645 35.141 32.500 -0.007 0.000 1.143 60 K HN -0.055 nan 8.250 nan 0.000 0.427 61 P HA 0.142 nan 4.420 nan 0.000 0.271 61 P C -0.797 176.500 177.300 -0.005 0.000 1.216 61 P CA -0.331 62.769 63.100 0.001 0.000 0.771 61 P CB 0.686 32.385 31.700 -0.002 0.000 0.864 62 V N 4.958 124.876 119.914 0.006 0.000 2.709 62 V HA 0.367 4.487 4.120 0.000 0.000 0.308 62 V C -0.118 175.988 176.094 0.020 0.000 1.062 62 V CA -0.719 61.581 62.300 0.000 0.000 0.901 62 V CB 2.273 34.098 31.823 0.003 0.000 1.003 62 V HN 0.392 nan 8.190 nan 0.000 0.425 63 I N 4.348 124.922 120.570 0.007 0.000 2.392 63 I HA 0.464 4.634 4.170 0.000 0.000 0.295 63 I C -0.247 175.905 176.117 0.059 0.000 0.985 63 I CA -0.436 60.889 61.300 0.042 0.000 1.221 63 I CB 1.891 39.905 38.000 0.022 0.000 1.366 63 I HN 0.249 nan 8.210 nan 0.000 0.467 64 V N 5.551 125.531 119.914 0.111 0.000 2.417 64 V HA 0.410 4.530 4.120 0.000 0.000 0.291 64 V C -0.286 175.895 176.094 0.146 0.000 1.024 64 V CA -0.485 61.877 62.300 0.104 0.000 0.861 64 V CB 1.949 33.816 31.823 0.074 0.000 0.985 64 V HN 0.896 nan 8.190 nan 0.000 0.436 65 C N 5.044 124.424 119.300 0.134 0.000 2.551 65 C HA 0.692 5.152 4.460 0.000 0.000 0.332 65 C C 0.477 175.567 174.990 0.166 0.000 1.139 65 C CA -0.396 58.725 59.018 0.171 0.000 1.328 65 C CB 1.052 28.900 27.740 0.180 0.000 1.903 65 C HN 1.056 nan 8.230 nan 0.000 0.459 66 S N 3.350 119.151 115.700 0.169 0.000 2.592 66 S HA 0.426 4.896 4.470 0.000 0.000 0.271 66 S C 0.884 175.596 174.600 0.186 0.000 1.326 66 S CA 0.402 58.677 58.200 0.125 0.000 1.024 66 S CB 1.364 64.600 63.200 0.059 0.000 0.921 66 S HN 1.045 nan 8.310 nan 0.000 0.527 67 T N -1.374 113.246 114.554 0.110 0.000 2.990 67 T HA 0.539 4.889 4.350 0.000 0.000 0.249 67 T C 1.192 175.882 174.700 -0.016 0.000 1.039 67 T CA 0.311 62.497 62.100 0.143 0.000 1.036 67 T CB -0.833 68.097 68.868 0.103 0.000 0.994 67 T HN 1.937 nan 8.240 nan 0.000 0.489 68 G N 1.542 110.286 108.800 -0.093 0.000 2.782 68 G HA2 -0.114 3.846 3.960 0.000 0.000 0.228 68 G HA3 -0.114 3.846 3.960 0.000 0.000 0.228 68 G C -0.626 174.233 174.900 -0.069 0.000 1.372 68 G CA -0.526 44.489 45.100 -0.141 0.000 0.862 68 G HN 0.633 nan 8.290 nan 0.000 0.547 69 I N 2.235 122.764 120.570 -0.068 0.000 2.416 69 I HA 0.523 4.693 4.170 0.000 0.000 0.288 69 I C 1.118 177.223 176.117 -0.021 0.000 1.051 69 I CA 1.236 62.513 61.300 -0.038 0.000 1.375 69 I CB 0.618 38.590 38.000 -0.046 0.000 1.407 69 I HN 1.996 nan 8.210 nan 0.000 0.516 70 G N 3.932 112.728 108.800 -0.005 0.000 2.619 70 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 70 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 70 G C 0.500 175.403 174.900 0.005 0.000 1.256 70 G CA -0.491 44.609 45.100 0.001 0.000 0.826 70 G HN 0.904 nan 8.290 nan 0.000 0.619 71 G N 0.536 109.338 108.800 0.002 0.000 2.514 71 G HA2 0.012 3.972 3.960 0.000 0.000 0.217 71 G HA3 0.012 3.972 3.960 0.000 0.000 0.217 71 G C 0.174 175.080 174.900 0.009 0.000 1.198 71 G CA 2.312 47.412 45.100 0.001 0.000 0.780 71 G HN 0.721 nan 8.290 nan 0.000 0.565 72 P HA -0.183 nan 4.420 nan 0.000 0.213 72 P C 2.544 179.872 177.300 0.047 0.000 1.176 72 P CA 2.813 65.917 63.100 0.007 0.000 0.919 72 P CB -0.367 31.334 31.700 0.001 0.000 0.791 73 S N -2.107 113.637 115.700 0.073 0.000 2.399 73 S HA -0.147 4.323 4.470 0.000 0.000 0.231 73 S C 1.941 176.677 174.600 0.226 0.000 1.022 73 S CA 1.945 60.257 58.200 0.188 0.000 0.983 73 S CB -1.991 61.275 63.200 0.111 0.000 0.803 73 S HN 0.117 nan 8.310 nan 0.000 0.480 74 T N 2.989 117.609 114.554 0.110 0.000 2.684 74 T HA -0.127 4.223 4.350 0.000 0.000 0.267 74 T C 2.315 177.020 174.700 0.009 0.000 1.036 74 T CA 1.919 64.058 62.100 0.066 0.000 1.148 74 T CB -0.779 68.094 68.868 0.007 0.000 0.863 74 T HN 0.806 nan 8.240 nan 0.000 0.436 75 S N 1.135 116.841 115.700 0.011 0.000 2.419 75 S HA -0.025 4.445 4.470 0.000 0.000 0.233 75 S C 2.052 176.657 174.600 0.008 0.000 1.016 75 S CA 0.682 58.891 58.200 0.016 0.000 0.974 75 S CB -0.729 62.569 63.200 0.163 0.000 0.786 75 S HN 0.523 nan 8.310 nan 0.000 0.492 76 I N 2.067 122.624 120.570 -0.022 0.000 2.162 76 I HA -0.067 4.103 4.170 0.000 0.000 0.238 76 I C 3.186 179.185 176.117 -0.197 0.000 1.076 76 I CA 1.046 62.256 61.300 -0.151 0.000 1.353 76 I CB -1.024 36.779 38.000 -0.328 0.000 1.063 76 I HN 0.426 nan 8.210 nan 0.000 0.408 77 A N 0.955 123.674 122.820 -0.169 0.000 1.873 77 A HA -0.195 4.125 4.320 0.000 0.000 0.218 77 A C 2.437 180.008 177.584 -0.021 0.000 1.193 77 A CA 2.284 54.255 52.037 -0.110 0.000 0.629 77 A CB -1.157 17.925 19.000 0.137 0.000 0.826 77 A HN 0.263 nan 8.150 nan 0.000 0.447 78 V N 0.198 120.060 119.914 -0.087 0.000 2.295 78 V HA -0.275 3.845 4.120 0.000 0.000 0.246 78 V C 2.634 178.648 176.094 -0.133 0.000 1.049 78 V CA 2.531 64.672 62.300 -0.266 0.000 1.024 78 V CB -0.908 30.567 31.823 -0.579 0.000 0.648 78 V HN 0.775 nan 8.190 nan 0.000 0.447 79 E N 0.948 121.095 120.200 -0.088 0.000 2.058 79 E HA -0.260 4.090 4.350 0.000 0.000 0.194 79 E C 2.070 178.695 176.600 0.042 0.000 0.997 79 E CA 2.140 58.538 56.400 -0.004 0.000 0.801 79 E CB -0.331 29.394 29.700 0.043 0.000 0.746 79 E HN 0.697 nan 8.360 nan 0.000 0.450 80 E N -0.269 119.946 120.200 0.024 0.000 2.107 80 E HA -0.064 4.286 4.350 0.000 0.000 0.191 80 E C 2.290 178.934 176.600 0.073 0.000 0.982 80 E CA 0.790 57.213 56.400 0.038 0.000 0.809 80 E CB -0.102 29.597 29.700 -0.002 0.000 0.756 80 E HN 0.299 nan 8.360 nan 0.000 0.459 81 L N 0.690 121.986 121.223 0.121 0.000 2.083 81 L HA -0.162 4.178 4.340 0.000 0.000 0.209 81 L C 2.541 179.530 176.870 0.197 0.000 1.083 81 L CA 0.916 55.862 54.840 0.177 0.000 0.752 81 L CB -0.365 41.881 42.059 0.311 0.000 0.899 81 L HN 0.139 nan 8.230 nan 0.000 0.433 82 A N -0.618 122.360 122.820 0.264 0.000 1.898 82 A HA -0.228 4.092 4.320 0.000 0.000 0.216 82 A C 2.211 179.865 177.584 0.116 0.000 1.181 82 A CA 1.307 53.480 52.037 0.227 0.000 0.620 82 A CB -0.418 18.704 19.000 0.204 0.000 0.819 82 A HN 0.448 nan 8.150 nan 0.000 0.442 83 Q N -1.074 118.781 119.800 0.091 0.000 2.135 83 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 83 Q C 1.416 177.446 176.000 0.051 0.000 0.981 83 Q CA 1.143 56.984 55.803 0.063 0.000 0.856 83 Q CB -0.251 28.521 28.738 0.057 0.000 0.902 83 Q HN 0.470 nan 8.270 nan 0.000 0.425 84 L N -1.284 119.971 121.223 0.053 0.000 2.599 84 L HA 0.092 4.432 4.340 0.000 0.000 0.230 84 L C 1.338 178.223 176.870 0.025 0.000 1.141 84 L CA 1.548 56.409 54.840 0.035 0.000 0.877 84 L CB -0.023 42.057 42.059 0.035 0.000 1.009 84 L HN 0.410 nan 8.230 nan 0.000 0.447 85 G N -1.487 107.332 108.800 0.031 0.000 2.192 85 G HA2 -0.174 3.786 3.960 0.000 0.000 0.193 85 G HA3 -0.174 3.786 3.960 0.000 0.000 0.193 85 G C 0.377 175.266 174.900 -0.017 0.000 0.999 85 G CA -0.438 44.669 45.100 0.013 0.000 0.659 85 G HN 0.077 nan 8.290 nan 0.000 0.503 86 I N 1.003 121.550 120.570 -0.038 0.000 2.618 86 I HA 0.291 4.461 4.170 0.000 0.000 0.284 86 I C 1.315 177.333 176.117 -0.166 0.000 1.146 86 I CA 0.268 61.452 61.300 -0.193 0.000 1.425 86 I CB 1.034 38.808 38.000 -0.377 0.000 1.383 86 I HN 0.060 nan 8.210 nan 0.000 0.562 87 R N 2.914 123.287 120.500 -0.212 0.000 2.435 87 R HA 0.188 4.528 4.340 0.000 0.000 0.221 87 R C -0.079 176.177 176.300 -0.074 0.000 0.885 87 R CA 0.311 56.376 56.100 -0.058 0.000 1.018 87 R CB 0.390 30.679 30.300 -0.017 0.000 1.259 87 R HN 0.527 nan 8.270 nan 0.000 0.597 88 T N 1.256 115.646 114.554 -0.273 0.000 2.812 88 T HA 0.591 4.941 4.350 0.000 0.000 0.282 88 T C -0.883 173.590 174.700 -0.379 0.000 0.990 88 T CA -0.283 61.719 62.100 -0.164 0.000 0.960 88 T CB 1.263 70.075 68.868 -0.093 0.000 0.948 88 T HN -0.159 nan 8.240 nan 0.000 0.438 89 F N 2.677 122.625 119.950 -0.003 0.000 2.477 89 F HA 0.541 5.068 4.527 0.000 0.000 0.335 89 F C -0.197 175.600 175.800 -0.006 0.000 1.130 89 F CA -1.048 56.950 58.000 -0.004 0.000 0.948 89 F CB 1.298 40.291 39.000 -0.011 0.000 1.154 89 F HN 0.181 nan 8.300 nan 0.000 0.439 90 L N 4.400 125.700 121.223 0.129 0.000 2.298 90 L HA 0.522 4.862 4.340 0.000 0.000 0.284 90 L C -0.046 176.872 176.870 0.081 0.000 1.013 90 L CA -0.671 54.215 54.840 0.077 0.000 0.824 90 L CB 1.774 43.851 42.059 0.029 0.000 1.221 90 L HN 0.608 nan 8.230 nan 0.000 0.418 91 R N 3.928 124.469 120.500 0.067 0.000 2.297 91 R HA 0.479 4.819 4.340 0.000 0.000 0.308 91 R C -0.964 175.353 176.300 0.028 0.000 1.029 91 R CA -0.486 55.644 56.100 0.051 0.000 0.929 91 R CB 1.330 31.654 30.300 0.039 0.000 1.046 91 R HN 0.466 nan 8.270 nan 0.000 0.461 92 I N 3.972 124.556 120.570 0.024 0.000 2.436 92 I HA 0.525 4.696 4.170 0.000 0.000 0.289 92 I C -0.652 175.472 176.117 0.011 0.000 1.010 92 I CA -0.035 61.272 61.300 0.012 0.000 1.098 92 I CB 1.344 39.349 38.000 0.007 0.000 1.266 92 I HN 0.846 nan 8.210 nan 0.000 0.434 93 G N 4.583 113.388 108.800 0.008 0.000 2.798 93 G HA2 0.707 4.667 3.960 0.000 0.000 0.286 93 G HA3 0.707 4.667 3.960 0.000 0.000 0.286 93 G C -1.083 173.824 174.900 0.012 0.000 1.389 93 G CA -0.424 44.683 45.100 0.010 0.000 0.894 93 G HN 0.592 nan 8.290 nan 0.000 0.488 94 T N -2.702 111.863 114.554 0.018 0.000 2.887 94 T HA 0.743 5.093 4.350 0.000 0.000 0.288 94 T C -0.465 174.255 174.700 0.033 0.000 1.021 94 T CA -0.667 61.447 62.100 0.024 0.000 1.000 94 T CB 2.076 70.960 68.868 0.027 0.000 1.034 94 T HN 0.836 nan 8.240 nan 0.000 0.467 95 T N 0.249 114.822 114.554 0.031 0.000 2.843 95 T HA 0.706 5.056 4.350 0.000 0.000 0.302 95 T C -0.476 174.239 174.700 0.025 0.000 1.232 95 T CA -0.423 61.695 62.100 0.030 0.000 1.009 95 T CB 1.450 70.325 68.868 0.012 0.000 1.254 95 T HN 1.156 nan 8.240 nan 0.000 0.504 96 G N 1.367 110.182 108.800 0.025 0.000 2.370 96 G HA2 0.645 4.606 3.960 0.000 0.000 0.317 96 G HA3 0.645 4.606 3.960 0.000 0.000 0.317 96 G C -0.087 174.812 174.900 -0.000 0.000 1.162 96 G CA -0.263 44.846 45.100 0.016 0.000 0.922 96 G HN 0.969 nan 8.290 nan 0.000 0.454 97 A N 2.086 124.885 122.820 -0.034 0.000 2.388 97 A HA 0.537 4.857 4.320 0.000 0.000 0.257 97 A C 1.078 178.616 177.584 -0.078 0.000 1.095 97 A CA -0.404 51.579 52.037 -0.089 0.000 0.791 97 A CB 0.248 19.171 19.000 -0.129 0.000 1.029 97 A HN 1.269 nan 8.150 nan 0.000 0.489 98 I N -1.916 118.584 120.570 -0.117 0.000 4.154 98 I HA 0.233 4.403 4.170 0.000 0.000 0.334 98 I C -0.073 175.991 176.117 -0.089 0.000 1.371 98 I CA -0.317 60.936 61.300 -0.078 0.000 1.110 98 I CB 0.200 38.141 38.000 -0.098 0.000 1.085 98 I HN 0.330 nan 8.210 nan 0.000 0.398 99 Q N 2.978 122.677 119.800 -0.169 0.000 2.241 99 Q HA 0.355 4.695 4.340 0.000 0.000 0.254 99 Q C -1.766 174.094 176.000 -0.233 0.000 0.917 99 Q CA -2.131 53.548 55.803 -0.206 0.000 0.919 99 Q CB 1.649 30.153 28.738 -0.390 0.000 1.237 99 Q HN 0.063 nan 8.270 nan 0.000 0.434 100 P HA -0.153 nan 4.420 nan 0.000 0.223 100 P C 0.746 178.022 177.300 -0.039 0.000 1.151 100 P CA 1.411 64.486 63.100 -0.040 0.000 0.787 100 P CB 0.135 31.852 31.700 0.029 0.000 0.788 101 H N -1.410 117.629 119.070 -0.051 0.000 2.548 101 H HA 0.235 4.791 4.556 0.000 0.000 0.265 101 H C 0.664 175.949 175.328 -0.071 0.000 0.969 101 H CA -0.292 55.733 56.048 -0.038 0.000 1.155 101 H CB -0.442 29.306 29.762 -0.022 0.000 1.394 101 H HN 0.123 nan 8.280 nan 0.000 0.570 102 I N 3.123 123.374 120.570 -0.530 0.000 2.342 102 I HA 0.070 4.240 4.170 0.000 0.000 0.291 102 I C -0.202 175.831 176.117 -0.140 0.000 1.010 102 I CA -0.408 60.636 61.300 -0.427 0.000 1.308 102 I CB 0.900 38.539 38.000 -0.602 0.000 1.400 102 I HN 0.114 nan 8.210 nan 0.000 0.488 103 N N 4.948 123.648 118.700 -0.001 0.000 2.430 103 N HA 0.328 5.068 4.740 0.000 0.000 0.298 103 N C -0.628 174.899 175.510 0.029 0.000 1.130 103 N CA -0.593 52.471 53.050 0.023 0.000 0.894 103 N CB 2.190 40.711 38.487 0.057 0.000 1.209 103 N HN 0.156 nan 8.380 nan 0.000 0.503 104 V N 0.898 120.827 119.914 0.024 0.000 2.557 104 V HA 0.244 4.364 4.120 0.000 0.000 0.301 104 V C 1.553 177.676 176.094 0.048 0.000 1.026 104 V CA 1.173 63.491 62.300 0.030 0.000 1.137 104 V CB -0.028 31.811 31.823 0.027 0.000 0.917 104 V HN 1.073 nan 8.190 nan 0.000 0.484 105 G N 3.658 112.492 108.800 0.058 0.000 2.259 105 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 105 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 105 G C -0.058 174.894 174.900 0.086 0.000 1.001 105 G CA -0.045 45.109 45.100 0.089 0.000 0.627 105 G HN 0.671 nan 8.290 nan 0.000 0.501 106 D N 0.569 121.011 120.400 0.069 0.000 2.400 106 D HA 0.450 5.090 4.640 0.000 0.000 0.238 106 D C 0.526 176.840 176.300 0.022 0.000 1.157 106 D CA 0.169 54.208 54.000 0.064 0.000 0.889 106 D CB 1.668 42.578 40.800 0.183 0.000 1.199 106 D HN 0.235 nan 8.370 nan 0.000 0.436 107 V N 2.734 122.625 119.914 -0.038 0.000 2.435 107 V HA 0.303 4.423 4.120 0.000 0.000 0.290 107 V C 0.112 176.205 176.094 -0.002 0.000 1.030 107 V CA -0.720 61.541 62.300 -0.064 0.000 0.881 107 V CB 1.152 32.872 31.823 -0.172 0.000 0.983 107 V HN 0.276 nan 8.190 nan 0.000 0.445 108 L N 5.564 126.794 121.223 0.011 0.000 2.305 108 L HA 0.591 4.931 4.340 0.000 0.000 0.284 108 L C -0.581 176.289 176.870 0.001 0.000 1.013 108 L CA -0.752 54.106 54.840 0.030 0.000 0.819 108 L CB 1.797 43.870 42.059 0.023 0.000 1.227 108 L HN 0.323 nan 8.230 nan 0.000 0.417 109 V N 2.072 121.987 119.914 0.002 0.000 2.394 109 V HA 0.282 4.402 4.120 0.000 0.000 0.282 109 V C 0.380 176.472 176.094 -0.004 0.000 1.031 109 V CA -0.342 61.952 62.300 -0.011 0.000 0.881 109 V CB 1.638 33.446 31.823 -0.025 0.000 0.982 109 V HN 0.736 nan 8.190 nan 0.000 0.451 110 T N 3.582 118.131 114.554 -0.009 0.000 2.771 110 T HA 0.237 4.587 4.350 0.000 0.000 0.291 110 T C 1.273 175.971 174.700 -0.004 0.000 0.954 110 T CA 0.059 62.153 62.100 -0.010 0.000 1.045 110 T CB 1.289 70.148 68.868 -0.016 0.000 0.917 110 T HN 0.943 nan 8.240 nan 0.000 0.484 111 T N 0.686 115.241 114.554 0.002 0.000 2.939 111 T HA 0.506 4.856 4.350 0.000 0.000 0.254 111 T C 0.759 175.467 174.700 0.013 0.000 1.041 111 T CA 0.228 62.337 62.100 0.015 0.000 1.142 111 T CB 0.182 69.065 68.868 0.025 0.000 0.874 111 T HN 0.759 nan 8.240 nan 0.000 0.452 112 A N 0.061 122.880 122.820 -0.002 0.000 2.586 112 A HA 0.702 5.022 4.320 0.000 0.000 0.290 112 A C -1.109 176.457 177.584 -0.030 0.000 1.086 112 A CA -0.830 51.202 52.037 -0.008 0.000 0.665 112 A CB 1.319 20.315 19.000 -0.007 0.000 1.279 112 A HN 0.188 nan 8.150 nan 0.000 0.423 113 S N -0.371 115.309 115.700 -0.032 0.000 2.513 113 S HA 0.572 5.042 4.470 0.000 0.000 0.299 113 S C -0.491 174.057 174.600 -0.086 0.000 1.087 113 S CA -0.516 57.645 58.200 -0.065 0.000 1.012 113 S CB 1.695 64.867 63.200 -0.047 0.000 1.044 113 S HN 0.861 nan 8.310 nan 0.000 0.485 114 V N 3.565 123.374 119.914 -0.174 0.000 2.446 114 V HA 0.162 4.282 4.120 0.000 0.000 0.276 114 V C 0.676 176.686 176.094 -0.141 0.000 1.030 114 V CA 0.012 62.172 62.300 -0.234 0.000 1.033 114 V CB -0.214 31.266 31.823 -0.571 0.000 0.993 114 V HN 0.687 nan 8.190 nan 0.000 0.477 115 R N 5.515 125.991 120.500 -0.041 0.000 2.878 115 R HA 0.246 4.586 4.340 0.000 0.000 0.239 115 R C 0.001 176.343 176.300 0.070 0.000 1.515 115 R CA -0.032 56.083 56.100 0.025 0.000 1.210 115 R CB -0.067 30.272 30.300 0.066 0.000 1.209 115 R HN 0.668 nan 8.270 nan 0.000 0.610 116 L N 2.686 123.953 121.223 0.073 0.000 2.978 116 L HA 0.165 4.505 4.340 0.000 0.000 0.239 116 L C 0.164 177.121 176.870 0.146 0.000 1.293 116 L CA -0.328 54.623 54.840 0.185 0.000 1.085 116 L CB -0.640 41.577 42.059 0.263 0.000 1.432 116 L HN 0.513 nan 8.230 nan 0.000 0.512 117 D N -1.456 119.005 120.400 0.103 0.000 2.553 117 D HA 0.312 4.952 4.640 0.000 0.000 0.249 117 D C 0.682 177.026 176.300 0.073 0.000 1.062 117 D CA -0.382 53.661 54.000 0.070 0.000 1.085 117 D CB 1.994 42.820 40.800 0.043 0.000 1.350 117 D HN -0.048 nan 8.370 nan 0.000 0.575 118 G N -0.791 108.032 108.800 0.038 0.000 2.576 118 G HA2 0.188 4.148 3.960 0.000 0.000 0.210 118 G HA3 0.188 4.148 3.960 0.000 0.000 0.210 118 G C 1.348 176.224 174.900 -0.040 0.000 1.143 118 G CA 0.698 45.814 45.100 0.027 0.000 0.819 118 G HN 0.613 nan 8.290 nan 0.000 0.534 119 A N 1.820 124.577 122.820 -0.106 0.000 1.902 119 A HA -0.051 4.269 4.320 0.000 0.000 0.217 119 A C 2.718 180.381 177.584 0.132 0.000 1.181 119 A CA 2.583 54.525 52.037 -0.160 0.000 0.623 119 A CB -0.886 18.099 19.000 -0.026 0.000 0.818 119 A HN 0.804 nan 8.150 nan 0.000 0.443 120 S N 0.394 116.192 115.700 0.163 0.000 2.392 120 S HA -0.206 4.264 4.470 0.000 0.000 0.232 120 S C 1.804 176.551 174.600 0.245 0.000 1.041 120 S CA 1.735 60.069 58.200 0.224 0.000 1.026 120 S CB -0.901 62.376 63.200 0.128 0.000 0.845 120 S HN 0.479 nan 8.310 nan 0.000 0.465 121 L N 0.678 122.024 121.223 0.206 0.000 2.191 121 L HA -0.053 4.287 4.340 0.000 0.000 0.212 121 L C 2.517 179.489 176.870 0.169 0.000 1.103 121 L CA 1.412 56.364 54.840 0.186 0.000 0.769 121 L CB -0.799 41.371 42.059 0.185 0.000 0.908 121 L HN 0.517 nan 8.230 nan 0.000 0.438 122 H N -1.682 117.338 119.070 -0.084 0.000 2.555 122 H HA -0.016 4.540 4.556 0.000 0.000 0.269 122 H C 1.387 176.395 175.328 -0.533 0.000 0.988 122 H CA 0.565 56.424 56.048 -0.315 0.000 1.178 122 H CB 0.351 29.852 29.762 -0.436 0.000 1.373 122 H HN 0.338 nan 8.280 nan 0.000 0.588 123 F N -0.220 119.755 119.950 0.041 0.000 2.637 123 F HA 0.423 4.950 4.527 0.000 0.000 0.284 123 F C 0.908 176.621 175.800 -0.145 0.000 1.105 123 F CA 0.084 58.047 58.000 -0.061 0.000 1.356 123 F CB 0.966 39.912 39.000 -0.089 0.000 1.096 123 F HN -0.033 nan 8.300 nan 0.000 0.616 124 A N 0.178 123.024 122.820 0.042 0.000 2.589 124 A HA 0.605 4.925 4.320 0.000 0.000 0.296 124 A C -2.806 174.804 177.584 0.043 0.000 1.062 124 A CA -1.388 50.605 52.037 -0.074 0.000 0.686 124 A CB 0.595 19.359 19.000 -0.392 0.000 1.282 124 A HN -0.183 nan 8.150 nan 0.000 0.404 125 P HA 0.121 nan 4.420 nan 0.000 0.270 125 P C 0.875 178.261 177.300 0.143 0.000 1.223 125 P CA -0.270 62.886 63.100 0.093 0.000 0.785 125 P CB 0.687 32.438 31.700 0.085 0.000 0.923 126 L N 1.727 123.021 121.223 0.118 0.000 2.129 126 L HA -0.208 4.132 4.340 0.000 0.000 0.212 126 L C 2.259 179.211 176.870 0.135 0.000 1.087 126 L CA 1.885 56.799 54.840 0.124 0.000 0.757 126 L CB -1.204 40.915 42.059 0.100 0.000 0.896 126 L HN 0.456 nan 8.230 nan 0.000 0.434 127 E N -1.043 119.234 120.200 0.128 0.000 2.409 127 E HA -0.245 4.105 4.350 0.000 0.000 0.198 127 E C 0.754 177.430 176.600 0.126 0.000 1.024 127 E CA 0.112 56.575 56.400 0.106 0.000 0.861 127 E CB -0.752 28.998 29.700 0.084 0.000 0.788 127 E HN 0.435 nan 8.360 nan 0.000 0.521 128 F N 4.179 124.152 119.950 0.039 0.000 2.456 128 F HA 0.198 4.725 4.527 0.000 0.000 0.358 128 F C -1.974 173.845 175.800 0.032 0.000 1.095 128 F CA -2.558 55.464 58.000 0.036 0.000 1.216 128 F CB 0.734 39.760 39.000 0.045 0.000 1.125 128 F HN -0.165 nan 8.300 nan 0.000 0.549 129 P HA 0.121 nan 4.420 nan 0.000 0.282 129 P C -1.109 176.222 177.300 0.052 0.000 1.262 129 P CA -0.312 62.712 63.100 -0.126 0.000 0.773 129 P CB 1.168 32.722 31.700 -0.244 0.000 0.879 130 A N 4.234 127.114 122.820 0.100 0.000 3.048 130 A HA 0.230 4.550 4.320 0.000 0.000 0.264 130 A C 0.348 177.965 177.584 0.055 0.000 1.796 130 A CA -0.270 51.833 52.037 0.109 0.000 1.445 130 A CB -1.003 18.038 19.000 0.068 0.000 1.074 130 A HN 0.482 nan 8.150 nan 0.000 0.621 131 V N 1.843 121.792 119.914 0.058 0.000 2.472 131 V HA 0.710 4.830 4.120 0.000 0.000 0.290 131 V C 0.594 176.721 176.094 0.054 0.000 1.037 131 V CA -0.238 62.082 62.300 0.033 0.000 0.908 131 V CB 1.283 33.105 31.823 -0.002 0.000 0.985 131 V HN 0.911 nan 8.190 nan 0.000 0.454 132 A N 5.003 127.850 122.820 0.045 0.000 2.332 132 A HA 0.321 4.641 4.320 0.000 0.000 0.258 132 A C 0.294 177.922 177.584 0.074 0.000 1.087 132 A CA -0.261 51.806 52.037 0.049 0.000 0.802 132 A CB 0.210 19.228 19.000 0.030 0.000 1.042 132 A HN 0.994 nan 8.150 nan 0.000 0.489 133 D N 0.586 121.031 120.400 0.075 0.000 2.424 133 D HA -0.006 4.634 4.640 0.000 0.000 0.244 133 D C 0.604 176.971 176.300 0.111 0.000 1.134 133 D CA -0.115 53.946 54.000 0.101 0.000 0.881 133 D CB 0.433 41.286 40.800 0.087 0.000 1.191 133 D HN 0.455 nan 8.370 nan 0.000 0.445 134 F N 3.534 123.494 119.950 0.016 0.000 2.146 134 F HA -0.112 4.415 4.527 0.000 0.000 0.298 134 F C 2.120 177.926 175.800 0.009 0.000 1.096 134 F CA 1.285 59.291 58.000 0.009 0.000 1.275 134 F CB 0.209 39.212 39.000 0.006 0.000 1.008 134 F HN 0.519 nan 8.300 nan 0.000 0.480 135 E N -0.478 119.723 120.200 0.002 0.000 2.077 135 E HA -0.245 4.105 4.350 0.000 0.000 0.193 135 E C 2.323 178.840 176.600 -0.137 0.000 0.989 135 E CA 1.659 58.002 56.400 -0.096 0.000 0.800 135 E CB -0.415 29.300 29.700 0.025 0.000 0.746 135 E HN 0.458 nan 8.360 nan 0.000 0.452 136 C N 0.163 119.421 119.300 -0.070 0.000 2.453 136 C HA -0.102 4.358 4.460 0.000 0.000 0.277 136 C C 2.838 177.771 174.990 -0.095 0.000 1.262 136 C CA 1.118 60.103 59.018 -0.056 0.000 1.718 136 C CB -0.966 26.770 27.740 -0.007 0.000 2.031 136 C HN 0.516 nan 8.230 nan 0.000 0.480 137 T N 0.594 115.076 114.554 -0.120 0.000 2.684 137 T HA -0.186 4.164 4.350 0.000 0.000 0.267 137 T C 1.801 176.381 174.700 -0.200 0.000 1.036 137 T CA 2.239 64.259 62.100 -0.134 0.000 1.148 137 T CB -0.603 68.195 68.868 -0.117 0.000 0.863 137 T HN 0.581 nan 8.240 nan 0.000 0.436 138 T N 1.884 116.227 114.554 -0.352 0.000 2.720 138 T HA -0.076 4.274 4.350 0.000 0.000 0.268 138 T C 2.372 176.959 174.700 -0.189 0.000 1.037 138 T CA 1.259 63.152 62.100 -0.344 0.000 1.144 138 T CB -0.582 67.964 68.868 -0.537 0.000 0.864 138 T HN 0.454 nan 8.240 nan 0.000 0.444 139 A N 0.971 123.699 122.820 -0.154 0.000 1.902 139 A HA -0.011 4.309 4.320 0.000 0.000 0.217 139 A C 2.304 179.841 177.584 -0.077 0.000 1.181 139 A CA 1.290 53.270 52.037 -0.094 0.000 0.623 139 A CB -0.825 18.132 19.000 -0.072 0.000 0.818 139 A HN 0.475 nan 8.150 nan 0.000 0.443 140 L N -0.794 120.382 121.223 -0.079 0.000 2.027 140 L HA -0.150 4.191 4.340 0.000 0.000 0.206 140 L C 2.561 179.391 176.870 -0.068 0.000 1.074 140 L CA 1.093 55.896 54.840 -0.063 0.000 0.745 140 L CB -0.578 41.448 42.059 -0.054 0.000 0.898 140 L HN 0.236 nan 8.230 nan 0.000 0.433 141 V N -0.148 119.718 119.914 -0.080 0.000 2.287 141 V HA -0.321 3.799 4.120 0.000 0.000 0.248 141 V C 2.402 178.456 176.094 -0.068 0.000 1.053 141 V CA 1.990 64.246 62.300 -0.074 0.000 1.027 141 V CB -0.404 31.371 31.823 -0.081 0.000 0.646 141 V HN 0.445 nan 8.190 nan 0.000 0.447 142 E N -0.374 119.784 120.200 -0.070 0.000 2.072 142 E HA -0.115 4.235 4.350 0.000 0.000 0.190 142 E C 2.333 178.906 176.600 -0.045 0.000 0.982 142 E CA 1.089 57.456 56.400 -0.055 0.000 0.803 142 E CB -0.344 29.323 29.700 -0.055 0.000 0.755 142 E HN 0.585 nan 8.360 nan 0.000 0.453 143 A N 1.413 124.205 122.820 -0.046 0.000 1.892 143 A HA -0.234 4.086 4.320 0.000 0.000 0.218 143 A C 2.381 179.942 177.584 -0.038 0.000 1.188 143 A CA 2.005 54.020 52.037 -0.036 0.000 0.631 143 A CB -0.827 18.152 19.000 -0.035 0.000 0.822 143 A HN 0.327 nan 8.150 nan 0.000 0.447 144 A N -0.817 121.971 122.820 -0.054 0.000 1.972 144 A HA -0.145 4.175 4.320 0.000 0.000 0.219 144 A C 2.116 179.664 177.584 -0.061 0.000 1.169 144 A CA 2.004 53.998 52.037 -0.072 0.000 0.635 144 A CB -0.394 18.550 19.000 -0.093 0.000 0.810 144 A HN 0.554 nan 8.150 nan 0.000 0.446 145 K N 0.161 120.531 120.400 -0.051 0.000 2.057 145 K HA -0.122 4.198 4.320 0.000 0.000 0.206 145 K C 2.319 178.904 176.600 -0.024 0.000 1.050 145 K CA 1.562 57.825 56.287 -0.040 0.000 0.935 145 K CB -0.151 32.327 32.500 -0.037 0.000 0.715 145 K HN 0.611 nan 8.250 nan 0.000 0.439 146 S N 0.598 116.285 115.700 -0.020 0.000 2.453 146 S HA -0.106 4.364 4.470 0.000 0.000 0.231 146 S C 1.752 176.353 174.600 0.001 0.000 1.005 146 S CA 0.876 59.070 58.200 -0.010 0.000 0.949 146 S CB -0.442 62.752 63.200 -0.011 0.000 0.774 146 S HN 0.475 nan 8.310 nan 0.000 0.510 147 I N -1.979 118.595 120.570 0.007 0.000 3.883 147 I HA 0.583 4.753 4.170 0.000 0.000 0.326 147 I C 1.394 177.547 176.117 0.059 0.000 1.283 147 I CA 0.410 61.732 61.300 0.036 0.000 1.161 147 I CB -0.120 37.915 38.000 0.057 0.000 1.012 147 I HN 0.307 nan 8.210 nan 0.000 0.421 148 G N 1.181 109.996 108.800 0.025 0.000 2.179 148 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 148 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 148 G C 0.593 175.509 174.900 0.027 0.000 0.977 148 G CA 0.029 45.144 45.100 0.026 0.000 0.641 148 G HN 1.034 nan 8.290 nan 0.000 0.533 149 A N 0.484 123.302 122.820 -0.003 0.000 2.531 149 A HA 0.554 4.874 4.320 0.000 0.000 0.236 149 A C 1.060 178.575 177.584 -0.114 0.000 1.062 149 A CA 1.479 53.446 52.037 -0.116 0.000 0.760 149 A CB 0.199 18.938 19.000 -0.434 0.000 0.995 149 A HN 1.864 nan 8.150 nan 0.000 0.501 150 T N 1.664 116.160 114.554 -0.098 0.000 2.737 150 T HA 0.492 4.842 4.350 0.000 0.000 0.296 150 T C 0.045 174.607 174.700 -0.229 0.000 0.922 150 T CA 0.058 62.079 62.100 -0.131 0.000 1.079 150 T CB -0.344 68.482 68.868 -0.069 0.000 0.892 150 T HN 0.586 nan 8.240 nan 0.000 0.514 151 T N 5.308 119.678 114.554 -0.307 0.000 2.863 151 T HA 0.463 4.813 4.350 0.000 0.000 0.285 151 T C -0.955 173.481 174.700 -0.441 0.000 1.009 151 T CA -0.750 61.176 62.100 -0.290 0.000 0.989 151 T CB 0.972 69.741 68.868 -0.165 0.000 1.004 151 T HN 0.711 nan 8.240 nan 0.000 0.455 152 H N 0.880 119.941 119.070 -0.015 0.000 2.529 152 H HA 0.552 5.108 4.556 0.000 0.000 0.348 152 H C -1.038 174.286 175.328 -0.007 0.000 1.079 152 H CA -0.529 55.523 56.048 0.007 0.000 1.198 152 H CB 1.818 31.593 29.762 0.020 0.000 1.521 152 H HN 0.251 nan 8.280 nan 0.000 0.514 153 V N 2.350 122.329 119.914 0.108 0.000 2.417 153 V HA 0.714 4.834 4.120 0.000 0.000 0.291 153 V C 0.533 176.661 176.094 0.056 0.000 1.024 153 V CA -0.199 62.133 62.300 0.053 0.000 0.861 153 V CB 1.379 33.215 31.823 0.022 0.000 0.985 153 V HN 1.091 nan 8.190 nan 0.000 0.436 154 G N 3.136 111.955 108.800 0.033 0.000 2.335 154 G HA2 0.407 4.367 3.960 0.000 0.000 0.291 154 G HA3 0.407 4.367 3.960 0.000 0.000 0.291 154 G C -1.455 173.442 174.900 -0.005 0.000 1.261 154 G CA -0.489 44.623 45.100 0.020 0.000 0.871 154 G HN 0.476 nan 8.290 nan 0.000 0.491 155 V N 0.717 120.620 119.914 -0.019 0.000 2.607 155 V HA 0.607 4.727 4.120 0.000 0.000 0.289 155 V C 0.380 176.421 176.094 -0.088 0.000 1.053 155 V CA 0.030 62.301 62.300 -0.048 0.000 0.996 155 V CB 1.327 33.122 31.823 -0.047 0.000 0.995 155 V HN 0.764 nan 8.190 nan 0.000 0.476 156 T N 3.598 118.086 114.554 -0.110 0.000 2.856 156 T HA 0.646 4.996 4.350 0.000 0.000 0.283 156 T C -0.086 174.481 174.700 -0.223 0.000 1.008 156 T CA -0.280 61.731 62.100 -0.149 0.000 0.997 156 T CB 1.627 70.439 68.868 -0.093 0.000 0.992 156 T HN 0.905 nan 8.240 nan 0.000 0.454 157 A N 2.225 124.852 122.820 -0.322 0.000 2.276 157 A HA 0.624 4.944 4.320 0.000 0.000 0.300 157 A C 0.300 177.817 177.584 -0.112 0.000 1.235 157 A CA -0.430 51.371 52.037 -0.393 0.000 0.867 157 A CB 0.372 18.931 19.000 -0.735 0.000 1.137 157 A HN 0.622 nan 8.150 nan 0.000 0.527 158 S N 1.953 117.603 115.700 -0.083 0.000 2.566 158 S HA 0.561 5.031 4.470 0.000 0.000 0.324 158 S C -0.203 174.407 174.600 0.017 0.000 1.081 158 S CA -0.297 57.897 58.200 -0.011 0.000 1.105 158 S CB 0.455 63.641 63.200 -0.024 0.000 0.981 158 S HN 1.126 nan 8.310 nan 0.000 0.464 159 S N 3.311 119.025 115.700 0.022 0.000 2.503 159 S HA 0.413 4.883 4.470 0.000 0.000 0.301 159 S C 0.309 174.894 174.600 -0.026 0.000 1.087 159 S CA -0.580 57.617 58.200 -0.007 0.000 1.042 159 S CB 1.443 64.579 63.200 -0.106 0.000 1.043 159 S HN 0.647 nan 8.310 nan 0.000 0.489 160 D N 1.872 122.262 120.400 -0.015 0.000 2.348 160 D HA 0.114 4.754 4.640 0.000 0.000 0.216 160 D C 0.812 177.095 176.300 -0.027 0.000 0.970 160 D CA 0.949 54.944 54.000 -0.008 0.000 0.889 160 D CB 0.164 40.976 40.800 0.020 0.000 0.912 160 D HN 0.747 nan 8.370 nan 0.000 0.524 161 T N -3.832 110.671 114.554 -0.085 0.000 2.930 161 T HA 0.304 4.654 4.350 0.000 0.000 0.290 161 T C 0.521 175.161 174.700 -0.100 0.000 1.052 161 T CA -0.886 61.177 62.100 -0.063 0.000 1.017 161 T CB 1.274 70.092 68.868 -0.084 0.000 1.137 161 T HN -0.107 nan 8.240 nan 0.000 0.511 162 F N -0.403 119.419 119.950 -0.213 0.000 2.530 162 F HA 0.235 4.763 4.527 0.000 0.000 0.292 162 F C 1.003 176.487 175.800 -0.527 0.000 1.109 162 F CA 0.548 58.308 58.000 -0.399 0.000 1.450 162 F CB 0.013 38.719 39.000 -0.491 0.000 1.114 162 F HN 0.648 nan 8.300 nan 0.000 0.560 163 Y N 0.744 121.005 120.300 -0.065 0.000 2.296 163 Y HA 0.175 4.725 4.550 0.000 0.000 0.271 163 Y C -0.497 175.232 175.900 -0.285 0.000 1.102 163 Y CA 0.449 58.467 58.100 -0.137 0.000 1.147 163 Y CB -1.965 36.502 38.460 0.011 0.000 1.070 163 Y HN -0.203 nan 8.280 nan 0.000 0.495 164 P HA -0.065 nan 4.420 nan 0.000 0.217 164 P C 1.495 178.514 177.300 -0.468 0.000 1.151 164 P CA 2.160 65.116 63.100 -0.241 0.000 0.828 164 P CB -0.156 31.459 31.700 -0.142 0.000 0.788 165 G N -0.060 108.345 108.800 -0.660 0.000 2.534 165 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 165 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 165 G C 1.366 175.832 174.900 -0.724 0.000 1.128 165 G CA 0.217 44.641 45.100 -1.128 0.000 0.784 165 G HN 0.359 nan 8.290 nan 0.000 0.542 166 Q N -0.387 118.963 119.800 -0.750 0.000 2.222 166 Q HA 0.197 4.537 4.340 0.000 0.000 0.206 166 Q C 0.084 175.743 176.000 -0.568 0.000 0.877 166 Q CA -0.289 54.815 55.803 -1.165 0.000 0.958 166 Q CB 0.325 28.263 28.738 -1.334 0.000 1.075 166 Q HN 0.539 nan 8.270 nan 0.000 0.483 167 E N 1.462 121.462 120.200 -0.333 0.000 2.238 167 E HA -0.250 4.100 4.350 0.000 0.000 0.219 167 E C -0.798 175.655 176.600 -0.246 0.000 1.275 167 E CA 0.184 56.443 56.400 -0.236 0.000 0.714 167 E CB -0.361 29.356 29.700 0.029 0.000 1.154 167 E HN 0.345 nan 8.360 nan 0.000 0.363 168 R N -0.172 120.166 120.500 -0.271 0.000 2.308 168 R HA 0.173 4.513 4.340 0.000 0.000 0.305 168 R C 0.353 176.568 176.300 -0.143 0.000 1.053 168 R CA -0.043 55.995 56.100 -0.103 0.000 0.957 168 R CB 0.468 30.744 30.300 -0.041 0.000 1.022 168 R HN 0.199 nan 8.270 nan 0.000 0.461 169 Y N -0.481 119.855 120.300 0.059 0.000 2.462 169 Y HA 0.028 4.578 4.550 0.000 0.000 0.253 169 Y C 0.773 176.702 175.900 0.049 0.000 1.095 169 Y CA -0.091 58.038 58.100 0.049 0.000 1.283 169 Y CB 0.562 39.041 38.460 0.032 0.000 1.138 169 Y HN 0.502 nan 8.280 nan 0.000 0.522 170 D N 1.592 122.114 120.400 0.202 0.000 2.801 170 D HA 0.075 4.715 4.640 0.000 0.000 0.232 170 D C -0.018 176.344 176.300 0.104 0.000 1.128 170 D CA 0.213 54.298 54.000 0.141 0.000 1.003 170 D CB -0.271 40.611 40.800 0.136 0.000 1.110 170 D HN 0.238 nan 8.370 nan 0.000 0.477 171 T N -2.471 112.117 114.554 0.057 0.000 2.907 171 T HA 0.164 4.514 4.350 0.000 0.000 0.290 171 T C 1.074 175.775 174.700 0.002 0.000 1.066 171 T CA -0.857 61.227 62.100 -0.026 0.000 1.012 171 T CB 0.723 69.554 68.868 -0.062 0.000 1.184 171 T HN 0.085 nan 8.240 nan 0.000 0.522 172 Y N 1.803 122.032 120.300 -0.118 0.000 2.102 172 Y HA -0.212 4.338 4.550 0.000 0.000 0.280 172 Y C 2.618 178.496 175.900 -0.036 0.000 1.178 172 Y CA 2.893 60.949 58.100 -0.074 0.000 1.146 172 Y CB -0.524 37.881 38.460 -0.091 0.000 0.968 172 Y HN 0.761 nan 8.280 nan 0.000 0.504 173 S N -1.447 114.186 115.700 -0.112 0.000 2.470 173 S HA 0.221 4.691 4.470 0.000 0.000 0.222 173 S C 1.856 176.409 174.600 -0.078 0.000 1.024 173 S CA 0.500 58.599 58.200 -0.168 0.000 0.931 173 S CB -0.339 62.870 63.200 0.016 0.000 0.791 173 S HN 1.064 nan 8.310 nan 0.000 0.513 174 G N 2.209 111.004 108.800 -0.008 0.000 2.166 174 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 174 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 174 G C 0.012 175.008 174.900 0.161 0.000 0.986 174 G CA 0.489 45.635 45.100 0.076 0.000 0.683 174 G HN 0.982 nan 8.290 nan 0.000 0.527 175 R N -1.442 119.117 120.500 0.099 0.000 2.778 175 R HA 0.816 5.156 4.340 0.000 0.000 0.277 175 R C -0.951 175.366 176.300 0.029 0.000 0.977 175 R CA -1.101 55.077 56.100 0.131 0.000 0.950 175 R CB 2.270 32.627 30.300 0.095 0.000 1.165 175 R HN 0.173 nan 8.270 nan 0.000 0.474 176 V N 2.590 122.523 119.914 0.032 0.000 2.448 176 V HA 0.188 4.308 4.120 0.000 0.000 0.295 176 V C 0.200 176.352 176.094 0.096 0.000 1.025 176 V CA -1.067 61.206 62.300 -0.044 0.000 0.859 176 V CB 1.755 33.418 31.823 -0.266 0.000 0.988 176 V HN 0.677 nan 8.190 nan 0.000 0.431 177 V N 6.458 126.450 119.914 0.131 0.000 2.872 177 V HA -0.081 4.039 4.120 0.000 0.000 0.302 177 V C 1.979 178.185 176.094 0.188 0.000 1.166 177 V CA 1.123 63.527 62.300 0.173 0.000 1.298 177 V CB 0.584 32.539 31.823 0.220 0.000 0.894 177 V HN 1.010 nan 8.190 nan 0.000 0.509 178 R N 3.926 124.507 120.500 0.135 0.000 2.112 178 R HA -0.275 4.065 4.340 0.000 0.000 0.242 178 R C 1.981 178.324 176.300 0.071 0.000 1.137 178 R CA 2.787 58.945 56.100 0.096 0.000 0.944 178 R CB -0.665 29.677 30.300 0.070 0.000 0.857 178 R HN 1.008 nan 8.270 nan 0.000 0.435 179 H N -0.998 118.051 119.070 -0.034 0.000 2.431 179 H HA -0.180 4.376 4.556 0.000 0.000 0.297 179 H C 1.138 176.274 175.328 -0.320 0.000 1.115 179 H CA 2.487 58.413 56.048 -0.202 0.000 1.277 179 H CB -0.179 29.399 29.762 -0.307 0.000 1.372 179 H HN 0.313 nan 8.280 nan 0.000 0.516 180 F N -0.294 119.687 119.950 0.050 0.000 2.678 180 F HA 0.225 4.752 4.527 0.000 0.000 0.305 180 F C 0.841 176.635 175.800 -0.010 0.000 1.090 180 F CA -0.306 57.703 58.000 0.015 0.000 1.272 180 F CB 0.385 39.434 39.000 0.082 0.000 1.060 180 F HN -0.187 nan 8.300 nan 0.000 0.576 181 K N 1.021 121.504 120.400 0.138 0.000 2.419 181 K HA 0.177 4.497 4.320 0.000 0.000 0.282 181 K C 1.094 177.727 176.600 0.054 0.000 1.056 181 K CA 0.895 57.263 56.287 0.135 0.000 1.035 181 K CB 0.011 32.582 32.500 0.118 0.000 0.921 181 K HN 0.411 nan 8.250 nan 0.000 0.472 182 G N 2.124 110.979 108.800 0.090 0.000 2.148 182 G HA2 -0.338 3.622 3.960 0.000 0.000 0.254 182 G HA3 -0.338 3.622 3.960 0.000 0.000 0.254 182 G C 0.896 175.742 174.900 -0.090 0.000 0.981 182 G CA 0.782 45.888 45.100 0.010 0.000 0.670 182 G HN 0.689 nan 8.290 nan 0.000 0.528 183 S N -0.685 114.973 115.700 -0.070 0.000 2.383 183 S HA -0.001 4.469 4.470 0.000 0.000 0.227 183 S C 2.272 176.656 174.600 -0.360 0.000 1.026 183 S CA 1.671 59.701 58.200 -0.284 0.000 0.981 183 S CB -0.262 62.953 63.200 0.027 0.000 0.818 183 S HN 0.723 nan 8.310 nan 0.000 0.472 184 M N 1.391 121.025 119.600 0.055 0.000 2.117 184 M HA -0.079 4.401 4.480 0.000 0.000 0.262 184 M C 2.357 178.681 176.300 0.040 0.000 1.065 184 M CA 2.026 57.449 55.300 0.205 0.000 1.114 184 M CB -0.272 32.519 32.600 0.317 0.000 1.361 184 M HN 0.530 nan 8.290 nan 0.000 0.408 185 E N 0.024 120.212 120.200 -0.019 0.000 2.118 185 E HA -0.235 4.115 4.350 0.000 0.000 0.195 185 E C 1.828 178.371 176.600 -0.095 0.000 0.992 185 E CA 1.336 57.714 56.400 -0.038 0.000 0.804 185 E CB 0.014 29.691 29.700 -0.038 0.000 0.741 185 E HN 0.537 nan 8.360 nan 0.000 0.458 186 E N -0.238 119.817 120.200 -0.241 0.000 2.047 186 E HA -0.178 4.172 4.350 0.000 0.000 0.191 186 E C 1.858 178.347 176.600 -0.185 0.000 0.987 186 E CA 1.178 57.389 56.400 -0.316 0.000 0.799 186 E CB -0.284 29.073 29.700 -0.571 0.000 0.752 186 E HN 0.501 nan 8.360 nan 0.000 0.449 187 W N 1.461 122.753 121.300 -0.014 0.000 2.358 187 W HA -0.167 4.493 4.660 0.000 0.000 0.303 187 W C 2.576 179.055 176.519 -0.066 0.000 1.208 187 W CA 0.204 57.516 57.345 -0.054 0.000 1.274 187 W CB -0.272 29.116 29.460 -0.120 0.000 1.138 187 W HN 0.159 nan 8.180 nan 0.000 0.515 188 Q N 0.424 120.306 119.800 0.138 0.000 2.030 188 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 188 Q C 2.524 178.558 176.000 0.056 0.000 0.986 188 Q CA 1.938 57.781 55.803 0.066 0.000 0.843 188 Q CB -0.645 28.115 28.738 0.037 0.000 0.904 188 Q HN 0.331 nan 8.270 nan 0.000 0.420 189 A N 0.544 123.385 122.820 0.035 0.000 1.978 189 A HA -0.169 4.151 4.320 0.000 0.000 0.220 189 A C 1.842 179.452 177.584 0.043 0.000 1.170 189 A CA 1.451 53.502 52.037 0.024 0.000 0.636 189 A CB -0.417 18.580 19.000 -0.005 0.000 0.810 189 A HN 0.345 nan 8.150 nan 0.000 0.448 190 M N -1.232 118.415 119.600 0.078 0.000 2.563 190 M HA 0.202 4.682 4.480 0.000 0.000 0.231 190 M C 1.284 177.634 176.300 0.083 0.000 1.136 190 M CA 0.696 56.053 55.300 0.095 0.000 1.026 190 M CB 0.207 32.905 32.600 0.162 0.000 1.597 190 M HN 0.598 nan 8.290 nan 0.000 0.495 191 G N 0.676 109.520 108.800 0.072 0.000 2.159 191 G HA2 -0.212 3.748 3.960 0.000 0.000 0.256 191 G HA3 -0.212 3.748 3.960 0.000 0.000 0.256 191 G C 0.111 175.031 174.900 0.033 0.000 0.977 191 G CA -0.160 44.974 45.100 0.056 0.000 0.652 191 G HN 0.325 nan 8.290 nan 0.000 0.531 192 V N 1.523 121.456 119.914 0.031 0.000 2.694 192 V HA 0.117 4.237 4.120 0.000 0.000 0.306 192 V C 1.904 177.946 176.094 -0.086 0.000 1.054 192 V CA 1.325 63.599 62.300 -0.044 0.000 1.161 192 V CB 1.099 32.874 31.823 -0.079 0.000 0.916 192 V HN 0.414 nan 8.190 nan 0.000 0.490 193 M N 3.116 122.649 119.600 -0.113 0.000 2.248 193 M HA 0.088 4.568 4.480 0.000 0.000 0.265 193 M C 0.655 176.846 176.300 -0.181 0.000 1.079 193 M CA 1.118 56.334 55.300 -0.141 0.000 1.150 193 M CB 0.005 32.539 32.600 -0.110 0.000 1.366 193 M HN 0.965 nan 8.290 nan 0.000 0.433 194 N N -1.833 116.742 118.700 -0.209 0.000 3.046 194 N HA 0.166 4.906 4.740 0.000 0.000 0.243 194 N C -1.988 173.364 175.510 -0.263 0.000 1.452 194 N CA -0.658 52.273 53.050 -0.198 0.000 0.882 194 N CB 1.152 39.578 38.487 -0.102 0.000 1.425 194 N HN -0.115 nan 8.380 nan 0.000 0.517 195 Y N -0.093 120.150 120.300 -0.095 0.000 2.387 195 Y HA 0.483 5.033 4.550 0.000 0.000 0.336 195 Y C 0.391 176.231 175.900 -0.100 0.000 1.067 195 Y CA -0.069 57.961 58.100 -0.117 0.000 1.114 195 Y CB 1.469 39.841 38.460 -0.145 0.000 1.208 195 Y HN 0.808 nan 8.280 nan 0.000 0.458 196 E N -0.099 120.161 120.200 0.101 0.000 2.408 196 E HA 0.481 4.831 4.350 0.000 0.000 0.266 196 E C -1.057 175.561 176.600 0.031 0.000 1.025 196 E CA -0.701 55.728 56.400 0.048 0.000 0.881 196 E CB 1.078 30.794 29.700 0.027 0.000 1.660 196 E HN 0.444 nan 8.360 nan 0.000 0.458 197 M N -0.541 119.073 119.600 0.023 0.000 2.300 197 M HA 0.323 4.803 4.480 0.000 0.000 0.313 197 M C -0.035 176.270 176.300 0.007 0.000 0.988 197 M CA 0.281 55.590 55.300 0.014 0.000 1.012 197 M CB 0.629 33.243 32.600 0.023 0.000 1.586 197 M HN 0.531 nan 8.290 nan 0.000 0.562 198 E N -0.870 119.332 120.200 0.003 0.000 2.500 198 E HA 0.062 4.412 4.350 0.000 0.000 0.217 198 E C 1.824 178.415 176.600 -0.015 0.000 0.848 198 E CA 0.602 57.000 56.400 -0.005 0.000 1.217 198 E CB 0.319 30.018 29.700 -0.001 0.000 1.217 198 E HN 0.295 nan 8.360 nan 0.000 0.573 199 S N 1.029 116.722 115.700 -0.013 0.000 2.370 199 S HA -0.156 4.314 4.470 0.000 0.000 0.226 199 S C 2.238 176.825 174.600 -0.022 0.000 1.033 199 S CA 1.078 59.267 58.200 -0.019 0.000 1.011 199 S CB -0.384 62.806 63.200 -0.017 0.000 0.852 199 S HN 0.235 nan 8.310 nan 0.000 0.457 200 A N 1.921 124.732 122.820 -0.015 0.000 1.865 200 A HA -0.086 4.234 4.320 0.000 0.000 0.217 200 A C 2.490 180.071 177.584 -0.005 0.000 1.191 200 A CA 2.366 54.402 52.037 -0.002 0.000 0.623 200 A CB -1.828 17.178 19.000 0.009 0.000 0.826 200 A HN 0.586 nan 8.150 nan 0.000 0.444 201 T N -0.008 114.536 114.554 -0.017 0.000 2.674 201 T HA -0.145 4.205 4.350 0.000 0.000 0.265 201 T C 1.881 176.494 174.700 -0.145 0.000 1.039 201 T CA 1.549 63.621 62.100 -0.046 0.000 1.150 201 T CB -0.498 68.355 68.868 -0.026 0.000 0.864 201 T HN 0.354 nan 8.240 nan 0.000 0.427 202 L N 1.156 122.304 121.223 -0.125 0.000 1.971 202 L HA -0.076 4.264 4.340 0.000 0.000 0.215 202 L C 2.247 179.017 176.870 -0.166 0.000 1.072 202 L CA 1.779 56.515 54.840 -0.173 0.000 0.758 202 L CB -0.760 41.237 42.059 -0.104 0.000 0.889 202 L HN 0.258 nan 8.230 nan 0.000 0.433 203 L N -1.382 119.793 121.223 -0.080 0.000 2.046 203 L HA -0.196 4.144 4.340 0.000 0.000 0.208 203 L C 2.397 179.254 176.870 -0.022 0.000 1.077 203 L CA 1.787 56.608 54.840 -0.032 0.000 0.747 203 L CB -1.310 40.753 42.059 0.007 0.000 0.896 203 L HN 0.319 nan 8.230 nan 0.000 0.432 204 T N 0.681 115.218 114.554 -0.028 0.000 2.777 204 T HA -0.192 4.158 4.350 0.000 0.000 0.266 204 T C 1.863 176.464 174.700 -0.165 0.000 1.040 204 T CA 1.876 63.981 62.100 0.008 0.000 1.141 204 T CB -0.215 68.684 68.868 0.053 0.000 0.868 204 T HN 0.453 nan 8.240 nan 0.000 0.444 205 M N -0.134 119.232 119.600 -0.390 0.000 2.319 205 M HA 0.033 4.513 4.480 0.000 0.000 0.265 205 M C 2.176 178.208 176.300 -0.446 0.000 1.068 205 M CA 1.349 56.188 55.300 -0.768 0.000 1.118 205 M CB -0.925 30.706 32.600 -1.615 0.000 1.395 205 M HN 0.158 nan 8.290 nan 0.000 0.435 206 C N 1.275 120.403 119.300 -0.287 0.000 2.522 206 C HA 0.221 4.681 4.460 0.000 0.000 0.280 206 C C 3.271 178.241 174.990 -0.033 0.000 1.303 206 C CA 0.913 59.841 59.018 -0.150 0.000 1.709 206 C CB -0.964 26.716 27.740 -0.099 0.000 2.071 206 C HN 0.757 nan 8.230 nan 0.000 0.492 207 A N 1.070 123.907 122.820 0.027 0.000 1.972 207 A HA -0.142 4.178 4.320 0.000 0.000 0.219 207 A C 2.163 179.849 177.584 0.170 0.000 1.169 207 A CA 2.216 54.353 52.037 0.166 0.000 0.635 207 A CB -0.605 18.593 19.000 0.330 0.000 0.810 207 A HN 0.707 nan 8.150 nan 0.000 0.446 208 S N -1.880 113.790 115.700 -0.049 0.000 2.556 208 S HA 0.150 4.620 4.470 0.000 0.000 0.216 208 S C 0.947 175.499 174.600 -0.080 0.000 0.970 208 S CA 0.278 58.352 58.200 -0.211 0.000 0.912 208 S CB 0.059 62.919 63.200 -0.567 0.000 0.790 208 S HN 0.631 nan 8.310 nan 0.000 0.504 209 Q N 0.516 120.294 119.800 -0.037 0.000 2.110 209 Q HA 0.354 4.694 4.340 0.000 0.000 0.232 209 Q C 0.540 176.557 176.000 0.029 0.000 0.810 209 Q CA -0.048 55.753 55.803 -0.004 0.000 1.083 209 Q CB 0.953 29.679 28.738 -0.019 0.000 1.193 209 Q HN 0.613 nan 8.270 nan 0.000 0.471 210 G N 1.671 110.500 108.800 0.047 0.000 2.305 210 G HA2 -0.276 3.684 3.960 0.000 0.000 0.287 210 G HA3 -0.276 3.684 3.960 0.000 0.000 0.287 210 G C -0.215 174.729 174.900 0.074 0.000 1.036 210 G CA 0.353 45.491 45.100 0.063 0.000 0.887 210 G HN 0.290 nan 8.290 nan 0.000 0.505 211 L N -0.448 120.824 121.223 0.082 0.000 2.341 211 L HA 0.549 4.889 4.340 0.000 0.000 0.278 211 L C 0.922 177.876 176.870 0.140 0.000 1.005 211 L CA -1.109 53.812 54.840 0.136 0.000 0.818 211 L CB 1.543 43.713 42.059 0.185 0.000 1.259 211 L HN 0.086 nan 8.230 nan 0.000 0.418 212 R N 2.383 122.972 120.500 0.147 0.000 2.347 212 R HA 0.652 4.992 4.340 0.000 0.000 0.304 212 R C -0.442 175.959 176.300 0.168 0.000 1.072 212 R CA -0.277 55.897 56.100 0.123 0.000 0.980 212 R CB 1.047 31.396 30.300 0.082 0.000 0.986 212 R HN 0.684 nan 8.270 nan 0.000 0.448 213 A N 1.697 124.592 122.820 0.124 0.000 2.414 213 A HA 0.795 5.115 4.320 0.000 0.000 0.306 213 A C -0.600 177.026 177.584 0.070 0.000 1.054 213 A CA -0.621 51.489 52.037 0.121 0.000 0.724 213 A CB 2.217 21.262 19.000 0.076 0.000 1.267 213 A HN 0.752 nan 8.150 nan 0.000 0.418 214 G N -0.210 108.627 108.800 0.061 0.000 2.619 214 G HA2 0.683 4.643 3.960 0.000 0.000 0.296 214 G HA3 0.683 4.643 3.960 0.000 0.000 0.296 214 G C -1.230 173.685 174.900 0.025 0.000 1.334 214 G CA -0.534 44.582 45.100 0.028 0.000 0.934 214 G HN 1.222 nan 8.290 nan 0.000 0.476 215 M N 1.815 121.421 119.600 0.009 0.000 2.224 215 M HA 0.714 5.194 4.480 0.000 0.000 0.281 215 M C -1.914 174.384 176.300 -0.004 0.000 1.025 215 M CA -0.817 54.486 55.300 0.006 0.000 0.954 215 M CB 1.905 34.506 32.600 0.002 0.000 1.639 215 M HN 0.718 nan 8.290 nan 0.000 0.461 216 V N 4.154 124.066 119.914 -0.003 0.000 2.925 216 V HA 1.052 5.172 4.120 0.000 0.000 0.311 216 V C -1.541 174.550 176.094 -0.006 0.000 1.104 216 V CA 0.165 62.458 62.300 -0.011 0.000 0.954 216 V CB 1.985 33.796 31.823 -0.020 0.000 1.022 216 V HN 1.228 nan 8.190 nan 0.000 0.427 217 A N 3.605 126.420 122.820 -0.008 0.000 2.587 217 A HA 0.931 5.251 4.320 0.000 0.000 0.293 217 A C -0.272 177.310 177.584 -0.003 0.000 1.087 217 A CA -0.170 51.866 52.037 -0.002 0.000 0.692 217 A CB 1.878 20.879 19.000 0.002 0.000 1.291 217 A HN 1.562 nan 8.150 nan 0.000 0.407 218 G N -0.120 108.684 108.800 0.006 0.000 2.348 218 G HA2 0.533 4.493 3.960 0.000 0.000 0.312 218 G HA3 0.533 4.493 3.960 0.000 0.000 0.312 218 G C -0.559 174.353 174.900 0.019 0.000 1.126 218 G CA -0.373 44.735 45.100 0.014 0.000 0.865 218 G HN 0.904 nan 8.290 nan 0.000 0.474 219 V N 3.206 123.133 119.914 0.021 0.000 2.470 219 V HA 0.151 4.271 4.120 0.000 0.000 0.276 219 V C 1.235 177.344 176.094 0.026 0.000 1.040 219 V CA 0.073 62.384 62.300 0.018 0.000 1.008 219 V CB 0.854 32.683 31.823 0.010 0.000 0.990 219 V HN 0.772 nan 8.190 nan 0.000 0.477 220 I N 3.105 123.691 120.570 0.026 0.000 4.154 220 I HA 0.591 4.761 4.170 0.000 0.000 0.334 220 I C 0.022 176.158 176.117 0.031 0.000 1.371 220 I CA 0.108 61.426 61.300 0.031 0.000 1.110 220 I CB 1.197 39.218 38.000 0.034 0.000 1.085 220 I HN 0.412 nan 8.210 nan 0.000 0.398 221 V N 1.389 121.318 119.914 0.024 0.000 3.023 221 V HA 0.419 4.539 4.120 0.000 0.000 0.294 221 V C -1.835 174.262 176.094 0.007 0.000 1.324 221 V CA -0.520 61.793 62.300 0.021 0.000 0.979 221 V CB 2.280 34.123 31.823 0.033 0.000 1.093 221 V HN 0.360 nan 8.190 nan 0.000 0.434 222 N N 5.223 123.925 118.700 0.003 0.000 2.424 222 N HA 0.384 5.124 4.740 0.000 0.000 0.271 222 N C 0.572 176.085 175.510 0.004 0.000 0.985 222 N CA -0.600 52.444 53.050 -0.010 0.000 0.921 222 N CB 1.691 40.165 38.487 -0.022 0.000 1.149 222 N HN 0.621 nan 8.380 nan 0.000 0.492 223 R N 1.068 121.574 120.500 0.010 0.000 2.316 223 R HA -0.025 4.315 4.340 0.000 0.000 0.202 223 R C 1.318 177.640 176.300 0.036 0.000 1.029 223 R CA 0.727 56.847 56.100 0.033 0.000 1.018 223 R CB -0.605 29.737 30.300 0.070 0.000 0.888 223 R HN 0.669 nan 8.270 nan 0.000 0.471 224 T N -2.720 111.845 114.554 0.019 0.000 3.160 224 T HA 0.023 4.373 4.350 0.000 0.000 0.257 224 T C 1.437 176.149 174.700 0.020 0.000 1.147 224 T CA 0.555 62.667 62.100 0.020 0.000 1.064 224 T CB 0.216 69.088 68.868 0.007 0.000 0.949 224 T HN 0.273 nan 8.240 nan 0.000 0.526 225 Q N -0.144 119.668 119.800 0.021 0.000 2.620 225 Q HA 0.307 4.647 4.340 0.000 0.000 0.232 225 Q C 0.377 176.394 176.000 0.028 0.000 0.836 225 Q CA 0.080 55.895 55.803 0.021 0.000 0.938 225 Q CB 0.663 29.412 28.738 0.017 0.000 1.242 225 Q HN 0.475 nan 8.270 nan 0.000 0.624 226 Q N -0.310 119.508 119.800 0.031 0.000 2.484 226 Q HA 0.293 4.633 4.340 0.000 0.000 0.285 226 Q C -0.025 176.000 176.000 0.041 0.000 1.097 226 Q CA -0.325 55.501 55.803 0.039 0.000 0.802 226 Q CB 2.224 30.986 28.738 0.039 0.000 1.444 226 Q HN 0.050 nan 8.270 nan 0.000 0.429 227 E N 0.035 120.266 120.200 0.053 0.000 2.127 227 E HA 0.088 4.438 4.350 0.000 0.000 0.191 227 E C 0.012 176.643 176.600 0.051 0.000 0.964 227 E CA 0.562 56.988 56.400 0.043 0.000 0.832 227 E CB 0.634 30.379 29.700 0.077 0.000 0.790 227 E HN 0.332 nan 8.360 nan 0.000 0.465 228 I N 2.365 122.990 120.570 0.091 0.000 2.404 228 I HA 0.286 4.456 4.170 0.000 0.000 0.293 228 I C -2.322 173.847 176.117 0.088 0.000 0.992 228 I CA -3.067 58.307 61.300 0.124 0.000 1.149 228 I CB 0.863 38.953 38.000 0.150 0.000 1.315 228 I HN -0.194 nan 8.210 nan 0.000 0.446 229 P HA 0.101 nan 4.420 nan 0.000 0.269 229 P C -0.651 176.679 177.300 0.049 0.000 1.217 229 P CA -0.177 62.960 63.100 0.061 0.000 0.783 229 P CB 0.456 32.194 31.700 0.064 0.000 0.898 230 N N 0.455 119.178 118.700 0.037 0.000 2.509 230 N HA 0.230 4.970 4.740 0.000 0.000 0.287 230 N C 0.980 176.504 175.510 0.023 0.000 1.121 230 N CA -0.390 52.678 53.050 0.029 0.000 0.977 230 N CB 1.111 39.612 38.487 0.025 0.000 1.167 230 N HN 0.340 nan 8.380 nan 0.000 0.476 231 A N 1.328 124.159 122.820 0.018 0.000 2.015 231 A HA -0.179 4.141 4.320 0.000 0.000 0.219 231 A C 1.892 179.481 177.584 0.009 0.000 1.163 231 A CA 1.204 53.248 52.037 0.011 0.000 0.646 231 A CB -0.480 18.525 19.000 0.007 0.000 0.806 231 A HN 0.853 nan 8.150 nan 0.000 0.448 232 E N -0.616 119.590 120.200 0.010 0.000 2.058 232 E HA -0.234 4.116 4.350 0.000 0.000 0.194 232 E C 1.452 178.056 176.600 0.006 0.000 0.997 232 E CA 1.839 58.243 56.400 0.007 0.000 0.801 232 E CB -0.577 29.128 29.700 0.008 0.000 0.746 232 E HN 0.374 nan 8.360 nan 0.000 0.450 233 T N -1.083 113.477 114.554 0.010 0.000 3.182 233 T HA 0.282 4.633 4.350 0.000 0.000 0.277 233 T C 1.376 176.085 174.700 0.014 0.000 1.013 233 T CA -0.319 61.787 62.100 0.010 0.000 0.900 233 T CB -0.181 68.695 68.868 0.013 0.000 1.098 233 T HN 0.122 nan 8.240 nan 0.000 0.543 234 M N 0.276 119.884 119.600 0.013 0.000 2.159 234 M HA -0.009 4.471 4.480 0.000 0.000 0.263 234 M C 2.109 178.415 176.300 0.010 0.000 1.063 234 M CA 1.695 57.003 55.300 0.014 0.000 1.110 234 M CB 0.002 32.609 32.600 0.011 0.000 1.374 234 M HN 0.183 nan 8.290 nan 0.000 0.411 235 K N -0.753 119.649 120.400 0.003 0.000 2.186 235 K HA -0.087 4.233 4.320 0.000 0.000 0.202 235 K C 1.955 178.553 176.600 -0.003 0.000 1.052 235 K CA 0.645 56.930 56.287 -0.004 0.000 0.965 235 K CB -0.018 32.476 32.500 -0.011 0.000 0.746 235 K HN 0.363 nan 8.250 nan 0.000 0.457 236 Q N 0.206 120.005 119.800 -0.003 0.000 2.224 236 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 236 Q C 1.252 177.258 176.000 0.010 0.000 0.970 236 Q CA 1.264 57.060 55.803 -0.012 0.000 0.865 236 Q CB 0.271 29.000 28.738 -0.015 0.000 0.922 236 Q HN 0.255 nan 8.270 nan 0.000 0.445 237 T N 0.050 114.627 114.554 0.039 0.000 2.937 237 T HA -0.090 4.260 4.350 0.000 0.000 0.260 237 T C 1.455 176.205 174.700 0.083 0.000 1.051 237 T CA 0.798 62.948 62.100 0.083 0.000 1.141 237 T CB -0.015 68.891 68.868 0.064 0.000 0.879 237 T HN 0.363 nan 8.240 nan 0.000 0.459 238 E N 1.208 121.434 120.200 0.043 0.000 2.049 238 E HA -0.165 4.185 4.350 0.000 0.000 0.198 238 E C 2.244 178.865 176.600 0.036 0.000 1.007 238 E CA 1.347 57.764 56.400 0.029 0.000 0.809 238 E CB -0.127 29.577 29.700 0.006 0.000 0.749 238 E HN 0.267 nan 8.360 nan 0.000 0.450 239 S N -0.527 115.189 115.700 0.025 0.000 2.419 239 S HA -0.176 4.294 4.470 0.000 0.000 0.235 239 S C 1.589 176.229 174.600 0.066 0.000 1.019 239 S CA 0.876 59.085 58.200 0.016 0.000 0.982 239 S CB -0.350 62.839 63.200 -0.018 0.000 0.789 239 S HN 0.363 nan 8.310 nan 0.000 0.490 240 H N 1.472 120.534 119.070 -0.014 0.000 2.284 240 H HA 0.181 4.737 4.556 0.000 0.000 0.304 240 H C 2.299 177.619 175.328 -0.013 0.000 1.069 240 H CA 1.522 57.563 56.048 -0.012 0.000 1.327 240 H CB -0.764 28.994 29.762 -0.008 0.000 1.387 240 H HN 0.346 nan 8.280 nan 0.000 0.498 241 A N 0.065 122.945 122.820 0.100 0.000 1.969 241 A HA -0.070 4.250 4.320 0.000 0.000 0.218 241 A C 2.842 180.437 177.584 0.017 0.000 1.169 241 A CA 1.407 53.450 52.037 0.010 0.000 0.635 241 A CB -0.821 18.179 19.000 0.000 0.000 0.810 241 A HN 0.274 nan 8.150 nan 0.000 0.445 242 V N -0.037 119.894 119.914 0.028 0.000 2.295 242 V HA -0.288 3.832 4.120 0.000 0.000 0.246 242 V C 2.508 178.610 176.094 0.013 0.000 1.049 242 V CA 2.471 64.778 62.300 0.010 0.000 1.024 242 V CB -0.624 31.198 31.823 -0.002 0.000 0.648 242 V HN 0.610 nan 8.190 nan 0.000 0.447 243 K N -0.314 120.106 120.400 0.034 0.000 2.044 243 K HA -0.203 4.117 4.320 0.000 0.000 0.210 243 K C 1.885 178.498 176.600 0.021 0.000 1.049 243 K CA 1.890 58.197 56.287 0.034 0.000 0.927 243 K CB -0.345 32.196 32.500 0.068 0.000 0.713 243 K HN 0.410 nan 8.250 nan 0.000 0.443 244 I N -0.524 120.056 120.570 0.017 0.000 2.202 244 I HA -0.253 3.917 4.170 0.000 0.000 0.242 244 I C 2.149 178.257 176.117 -0.014 0.000 1.091 244 I CA 0.830 62.124 61.300 -0.010 0.000 1.368 244 I CB -0.236 37.740 38.000 -0.040 0.000 1.058 244 I HN 0.015 nan 8.210 nan 0.000 0.410 245 V N 0.195 120.102 119.914 -0.011 0.000 2.407 245 V HA -0.215 3.905 4.120 0.000 0.000 0.248 245 V C 2.357 178.446 176.094 -0.009 0.000 1.055 245 V CA 1.689 63.983 62.300 -0.010 0.000 1.049 245 V CB 0.084 31.904 31.823 -0.004 0.000 0.662 245 V HN 0.229 nan 8.190 nan 0.000 0.455 246 V N -0.035 119.875 119.914 -0.007 0.000 2.358 246 V HA -0.199 3.921 4.120 0.000 0.000 0.246 246 V C 2.498 178.586 176.094 -0.009 0.000 1.047 246 V CA 2.210 64.506 62.300 -0.008 0.000 1.035 246 V CB -0.649 31.169 31.823 -0.007 0.000 0.658 246 V HN 0.666 nan 8.190 nan 0.000 0.452 247 E N 1.054 121.249 120.200 -0.009 0.000 2.077 247 E HA -0.183 4.167 4.350 0.000 0.000 0.193 247 E C 2.120 178.710 176.600 -0.017 0.000 0.989 247 E CA 1.778 58.171 56.400 -0.011 0.000 0.800 247 E CB -0.542 29.153 29.700 -0.009 0.000 0.746 247 E HN 0.485 nan 8.360 nan 0.000 0.452 248 A N 0.895 123.703 122.820 -0.021 0.000 1.908 248 A HA -0.083 4.237 4.320 0.000 0.000 0.218 248 A C 2.470 180.039 177.584 -0.025 0.000 1.181 248 A CA 2.272 54.292 52.037 -0.028 0.000 0.627 248 A CB -1.130 17.852 19.000 -0.030 0.000 0.818 248 A HN 0.408 nan 8.150 nan 0.000 0.445 249 A N -0.379 122.429 122.820 -0.020 0.000 1.883 249 A HA -0.214 4.106 4.320 0.000 0.000 0.217 249 A C 2.214 179.786 177.584 -0.020 0.000 1.186 249 A CA 1.819 53.843 52.037 -0.021 0.000 0.624 249 A CB -0.557 18.432 19.000 -0.018 0.000 0.822 249 A HN 0.531 nan 8.150 nan 0.000 0.444 250 R N -0.894 119.596 120.500 -0.016 0.000 2.113 250 R HA -0.187 4.153 4.340 0.000 0.000 0.244 250 R C 2.448 178.739 176.300 -0.015 0.000 1.142 250 R CA 2.123 58.215 56.100 -0.013 0.000 0.953 250 R CB -0.268 30.026 30.300 -0.011 0.000 0.860 250 R HN 0.517 nan 8.270 nan 0.000 0.438 251 R N -0.174 120.315 120.500 -0.019 0.000 2.189 251 R HA -0.058 4.282 4.340 0.000 0.000 0.223 251 R C 1.731 178.019 176.300 -0.021 0.000 1.092 251 R CA 0.904 56.992 56.100 -0.021 0.000 0.989 251 R CB 0.014 30.297 30.300 -0.028 0.000 0.876 251 R HN 0.234 nan 8.270 nan 0.000 0.457 252 L N 0.319 121.528 121.223 -0.022 0.000 2.607 252 L HA 0.151 4.491 4.340 0.000 0.000 0.228 252 L C 0.464 177.323 176.870 -0.019 0.000 1.123 252 L CA -0.233 54.595 54.840 -0.021 0.000 0.890 252 L CB 0.117 42.162 42.059 -0.025 0.000 1.103 252 L HN 0.046 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.212 121.223 -0.018 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502