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 2pfg_1_A DATA FIRST_RESID 3 DATA SEQUENCE GIHVALVTGG NKGIGLAIVR DLCRLFSGDV VLTARDVTRG QAAVQQLQAE DATA SEQUENCE GLSPRFHQLD IDDLQSIRAL RDFLRKEYGG LDVLVNNAGI AFKVADPTPF DATA SEQUENCE HIQAEVTMKT NFFGTRDVXT ELLPLIKPQG RVVNVSSIMS VRALKSCSPE DATA SEQUENCE LQQKFRSETI TEEELVGLMN KFVEDTKKGV HQKEGWPSSA YGVTKIGVTV DATA SEQUENCE LSRIHARKLS EQRKGDKILL NACCPGWVRT DMAGPKATKS PEEGAETPVY DATA SEQUENCE LALLPPDAEG PHGQFVSEKR VEQW 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 3 G C 0.000 174.754 174.900 -0.244 0.000 0.946 3 G CA 0.000 nan 45.100 nan 0.000 0.502 4 I N 2.132 122.640 120.570 -0.104 0.000 2.598 4 I HA 0.141 4.310 4.170 -0.002 0.000 0.284 4 I C 0.407 176.512 176.117 -0.019 0.000 1.140 4 I CA -0.484 60.775 61.300 -0.069 0.000 1.420 4 I CB 0.407 38.482 38.000 0.125 0.000 1.387 4 I HN 0.330 nan 8.210 nan 0.000 0.553 5 H N 5.224 124.345 119.070 0.085 0.000 2.615 5 H HA 0.437 4.992 4.556 -0.002 0.000 0.363 5 H C -0.281 175.139 175.328 0.154 0.000 1.148 5 H CA -0.319 55.780 56.048 0.085 0.000 1.401 5 H CB 1.835 31.558 29.762 -0.065 0.000 1.461 5 H HN 0.317 nan 8.280 nan 0.000 0.588 6 V N 0.615 120.680 119.914 0.252 0.000 2.851 6 V HA 0.646 4.764 4.120 -0.002 0.000 0.307 6 V C -1.232 174.741 176.094 -0.203 0.000 1.129 6 V CA -0.527 61.712 62.300 -0.101 0.000 0.932 6 V CB 1.756 33.015 31.823 -0.941 0.000 1.024 6 V HN 1.017 nan 8.190 nan 0.000 0.426 7 A N 6.104 128.642 122.820 -0.471 0.000 2.374 7 A HA 0.985 5.304 4.320 -0.002 0.000 0.317 7 A C -1.359 176.010 177.584 -0.358 0.000 1.094 7 A CA -0.656 50.982 52.037 -0.665 0.000 0.765 7 A CB 1.745 19.978 19.000 -1.278 0.000 1.268 7 A HN 1.477 nan 8.150 nan 0.000 0.438 8 L N 1.972 123.036 121.223 -0.266 0.000 2.445 8 L HA 0.777 5.116 4.340 -0.002 0.000 0.262 8 L C -1.714 175.080 176.870 -0.127 0.000 0.974 8 L CA -0.644 54.100 54.840 -0.161 0.000 0.822 8 L CB 2.227 44.211 42.059 -0.125 0.000 1.339 8 L HN 0.488 nan 8.230 nan 0.000 0.409 9 V N 2.139 122.002 119.914 -0.085 0.000 2.540 9 V HA 0.531 4.650 4.120 -0.002 0.000 0.302 9 V C 0.176 176.248 176.094 -0.036 0.000 1.035 9 V CA -0.377 61.888 62.300 -0.058 0.000 0.873 9 V CB 2.030 33.830 31.823 -0.040 0.000 0.992 9 V HN 0.858 nan 8.190 nan 0.000 0.428 10 T N 0.458 114.993 114.554 -0.031 0.000 2.922 10 T HA 0.574 4.923 4.350 -0.002 0.000 0.285 10 T C 0.866 175.568 174.700 0.004 0.000 1.005 10 T CA 0.288 62.378 62.100 -0.017 0.000 1.061 10 T CB 1.373 70.228 68.868 -0.022 0.000 1.007 10 T HN 2.061 nan 8.240 nan 0.000 0.502 11 G N 0.827 109.638 108.800 0.019 0.000 2.350 11 G HA2 -0.088 3.870 3.960 -0.002 0.000 0.298 11 G HA3 -0.088 3.870 3.960 -0.002 0.000 0.298 11 G C 0.758 175.679 174.900 0.035 0.000 1.037 11 G CA 0.036 45.154 45.100 0.030 0.000 1.074 11 G HN 1.460 nan 8.290 nan 0.000 0.511 12 G N 0.021 108.852 108.800 0.051 0.000 3.042 12 G HA2 0.072 4.030 3.960 -0.002 0.000 0.212 12 G HA3 0.072 4.030 3.960 -0.002 0.000 0.212 12 G C 1.367 176.303 174.900 0.061 0.000 1.166 12 G CA 0.761 45.894 45.100 0.054 0.000 0.767 12 G HN 0.771 nan 8.290 nan 0.000 0.546 13 N N 0.899 119.637 118.700 0.062 0.000 2.446 13 N HA 0.012 4.751 4.740 -0.002 0.000 0.179 13 N C 0.698 176.220 175.510 0.020 0.000 1.054 13 N CA 0.503 53.579 53.050 0.043 0.000 0.905 13 N CB 0.140 38.648 38.487 0.035 0.000 0.973 13 N HN 0.546 nan 8.380 nan 0.000 0.448 14 K N -2.211 118.201 120.400 0.020 0.000 2.556 14 K HA 0.516 4.835 4.320 -0.002 0.000 0.289 14 K C 0.228 176.837 176.600 0.014 0.000 1.040 14 K CA -0.423 55.871 56.287 0.011 0.000 0.894 14 K CB 1.249 33.752 32.500 0.004 0.000 1.547 14 K HN -0.074 nan 8.250 nan 0.000 0.417 15 G N 0.811 109.616 108.800 0.009 0.000 2.564 15 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.273 15 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.273 15 G C 0.727 175.637 174.900 0.016 0.000 1.242 15 G CA 0.292 45.400 45.100 0.012 0.000 0.951 15 G HN 0.671 nan 8.290 nan 0.000 0.564 16 I N 1.606 122.190 120.570 0.024 0.000 2.286 16 I HA -0.066 4.102 4.170 -0.002 0.000 0.248 16 I C 3.061 179.190 176.117 0.021 0.000 1.115 16 I CA 1.884 63.199 61.300 0.025 0.000 1.392 16 I CB -0.730 37.292 38.000 0.037 0.000 1.065 16 I HN 0.668 nan 8.210 nan 0.000 0.418 17 G N 1.126 109.939 108.800 0.022 0.000 2.418 17 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.217 17 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.217 17 G C 1.655 176.566 174.900 0.017 0.000 1.158 17 G CA 0.632 45.743 45.100 0.018 0.000 0.771 17 G HN 0.268 nan 8.290 nan 0.000 0.545 18 L N 1.380 122.615 121.223 0.020 0.000 2.046 18 L HA 0.147 4.486 4.340 -0.002 0.000 0.208 18 L C 3.043 179.923 176.870 0.017 0.000 1.077 18 L CA 2.195 57.047 54.840 0.020 0.000 0.747 18 L CB -0.721 41.348 42.059 0.017 0.000 0.896 18 L HN 0.226 nan 8.230 nan 0.000 0.432 19 A N -0.296 122.532 122.820 0.014 0.000 1.933 19 A HA -0.188 4.130 4.320 -0.002 0.000 0.218 19 A C 2.265 179.858 177.584 0.015 0.000 1.175 19 A CA 2.104 54.148 52.037 0.013 0.000 0.628 19 A CB -0.895 18.112 19.000 0.011 0.000 0.814 19 A HN 0.535 nan 8.150 nan 0.000 0.444 20 I N -0.571 120.006 120.570 0.012 0.000 2.179 20 I HA -0.225 3.944 4.170 -0.002 0.000 0.242 20 I C 2.367 178.485 176.117 0.001 0.000 1.088 20 I CA 1.199 62.502 61.300 0.005 0.000 1.357 20 I CB -0.410 37.588 38.000 -0.003 0.000 1.051 20 I HN 0.155 nan 8.210 nan 0.000 0.409 21 V N 0.984 120.899 119.914 0.003 0.000 2.287 21 V HA -0.337 3.781 4.120 -0.002 0.000 0.248 21 V C 2.661 178.767 176.094 0.021 0.000 1.053 21 V CA 2.254 64.558 62.300 0.006 0.000 1.027 21 V CB -0.847 30.989 31.823 0.021 0.000 0.646 21 V HN 0.448 nan 8.190 nan 0.000 0.447 22 R N 0.010 120.524 120.500 0.024 0.000 2.083 22 R HA -0.216 4.123 4.340 -0.002 0.000 0.237 22 R C 2.028 178.349 176.300 0.035 0.000 1.137 22 R CA 2.310 58.427 56.100 0.029 0.000 0.951 22 R CB -0.418 29.896 30.300 0.023 0.000 0.851 22 R HN 0.501 nan 8.270 nan 0.000 0.434 23 D N 0.537 120.956 120.400 0.031 0.000 2.117 23 D HA -0.131 4.507 4.640 -0.002 0.000 0.197 23 D C 2.022 178.356 176.300 0.056 0.000 0.987 23 D CA 1.105 55.129 54.000 0.040 0.000 0.829 23 D CB -0.165 40.657 40.800 0.037 0.000 0.961 23 D HN 0.274 nan 8.370 nan 0.000 0.460 24 L N 0.099 121.348 121.223 0.044 0.000 2.046 24 L HA -0.180 4.158 4.340 -0.002 0.000 0.208 24 L C 2.596 179.538 176.870 0.120 0.000 1.077 24 L CA 0.720 55.600 54.840 0.067 0.000 0.747 24 L CB -0.466 41.571 42.059 -0.036 0.000 0.896 24 L HN 0.134 nan 8.230 nan 0.000 0.432 25 C N -0.295 119.056 119.300 0.084 0.000 2.413 25 C HA -0.135 4.323 4.460 -0.002 0.000 0.277 25 C C 2.966 178.012 174.990 0.094 0.000 1.265 25 C CA 0.563 59.639 59.018 0.097 0.000 1.752 25 C CB -0.991 26.791 27.740 0.070 0.000 1.998 25 C HN 0.430 nan 8.230 nan 0.000 0.489 26 R N 0.183 120.729 120.500 0.077 0.000 2.090 26 R HA 0.078 4.416 4.340 -0.002 0.000 0.228 26 R C 1.875 178.219 176.300 0.072 0.000 1.110 26 R CA 1.144 57.282 56.100 0.064 0.000 0.973 26 R CB -0.424 29.905 30.300 0.049 0.000 0.869 26 R HN 0.535 nan 8.270 nan 0.000 0.440 27 L N -1.573 119.709 121.223 0.099 0.000 2.577 27 L HA 0.224 4.563 4.340 -0.002 0.000 0.225 27 L C 0.598 177.543 176.870 0.124 0.000 1.053 27 L CA -0.302 54.595 54.840 0.095 0.000 0.866 27 L CB 0.143 42.259 42.059 0.096 0.000 1.132 27 L HN -0.058 nan 8.230 nan 0.000 0.486 28 F N 1.059 121.015 119.950 0.009 0.000 2.438 28 F HA 0.177 4.703 4.527 -0.003 0.000 0.356 28 F C 0.869 176.681 175.800 0.019 0.000 1.099 28 F CA -0.302 57.700 58.000 0.002 0.000 1.185 28 F CB 1.148 40.145 39.000 -0.004 0.000 1.115 28 F HN -0.277 nan 8.300 nan 0.000 0.526 29 S N 5.155 120.459 115.700 -0.660 0.000 2.494 29 S HA 0.633 5.102 4.470 -0.002 0.000 0.312 29 S C 0.015 174.276 174.600 -0.564 0.000 1.121 29 S CA 0.528 58.469 58.200 -0.432 0.000 1.068 29 S CB -0.960 62.073 63.200 -0.278 0.000 1.141 29 S HN 1.293 nan 8.310 nan 0.000 0.527 30 G N 3.875 112.550 108.800 -0.209 0.000 2.362 30 G HA2 0.125 4.084 3.960 -0.002 0.000 0.288 30 G HA3 0.125 4.084 3.960 -0.002 0.000 0.288 30 G C -2.002 173.075 174.900 0.295 0.000 1.305 30 G CA -0.987 44.142 45.100 0.049 0.000 0.910 30 G HN 0.496 nan 8.290 nan 0.000 0.518 31 D N -0.632 119.949 120.400 0.302 0.000 2.339 31 D HA 0.520 5.159 4.640 -0.002 0.000 0.245 31 D C 0.112 176.526 176.300 0.189 0.000 1.115 31 D CA 0.177 54.319 54.000 0.237 0.000 0.917 31 D CB 1.790 42.733 40.800 0.239 0.000 1.192 31 D HN 0.361 nan 8.370 nan 0.000 0.428 32 V N 1.818 121.806 119.914 0.123 0.000 2.531 32 V HA 0.280 4.398 4.120 -0.002 0.000 0.301 32 V C -0.208 175.907 176.094 0.035 0.000 1.034 32 V CA -0.860 61.447 62.300 0.011 0.000 0.865 32 V CB 1.989 33.829 31.823 0.030 0.000 0.995 32 V HN 0.237 nan 8.190 nan 0.000 0.424 33 V N 6.088 125.993 119.914 -0.014 0.000 2.333 33 V HA 0.387 4.506 4.120 -0.002 0.000 0.274 33 V C -0.008 176.089 176.094 0.006 0.000 1.028 33 V CA -0.436 61.882 62.300 0.029 0.000 0.851 33 V CB 1.528 33.372 31.823 0.035 0.000 1.000 33 V HN 0.744 nan 8.190 nan 0.000 0.456 34 L N 6.414 127.676 121.223 0.065 0.000 2.313 34 L HA 0.525 4.864 4.340 -0.002 0.000 0.282 34 L C 0.652 177.558 176.870 0.060 0.000 1.092 34 L CA 0.278 55.178 54.840 0.100 0.000 0.831 34 L CB 1.102 43.275 42.059 0.189 0.000 1.159 34 L HN 0.899 nan 8.230 nan 0.000 0.442 35 T N 2.379 116.935 114.554 0.004 0.000 2.940 35 T HA 0.910 5.258 4.350 -0.002 0.000 0.288 35 T C -0.493 174.263 174.700 0.093 0.000 1.033 35 T CA -0.381 61.665 62.100 -0.090 0.000 1.033 35 T CB 2.005 70.796 68.868 -0.129 0.000 1.079 35 T HN 0.837 nan 8.240 nan 0.000 0.496 36 A N 1.630 124.541 122.820 0.152 0.000 2.606 36 A HA 0.657 4.976 4.320 -0.002 0.000 0.293 36 A C 0.869 178.545 177.584 0.153 0.000 1.082 36 A CA -0.872 51.286 52.037 0.201 0.000 0.685 36 A CB 1.338 20.522 19.000 0.307 0.000 1.284 36 A HN 1.038 nan 8.150 nan 0.000 0.408 37 R N 0.321 120.878 120.500 0.095 0.000 2.119 37 R HA 0.026 4.365 4.340 -0.002 0.000 0.222 37 R C -0.215 176.134 176.300 0.083 0.000 1.088 37 R CA 1.430 57.572 56.100 0.070 0.000 0.984 37 R CB -0.142 30.183 30.300 0.041 0.000 0.884 37 R HN 0.582 nan 8.270 nan 0.000 0.447 38 D N 0.019 120.470 120.400 0.085 0.000 2.280 38 D HA 0.148 4.787 4.640 -0.002 0.000 0.236 38 D C 0.864 177.202 176.300 0.064 0.000 1.082 38 D CA -0.468 53.564 54.000 0.055 0.000 0.834 38 D CB 2.068 42.878 40.800 0.017 0.000 1.100 38 D HN -0.140 nan 8.370 nan 0.000 0.486 39 V N 3.081 123.027 119.914 0.054 0.000 2.343 39 V HA -0.229 3.890 4.120 -0.002 0.000 0.247 39 V C 2.551 178.515 176.094 -0.216 0.000 1.051 39 V CA 2.322 64.614 62.300 -0.013 0.000 1.036 39 V CB -0.898 30.946 31.823 0.034 0.000 0.654 39 V HN 0.887 nan 8.190 nan 0.000 0.451 40 T N -1.019 113.461 114.554 -0.124 0.000 2.746 40 T HA -0.253 4.096 4.350 -0.002 0.000 0.267 40 T C 1.975 176.583 174.700 -0.153 0.000 1.039 40 T CA 1.439 63.456 62.100 -0.138 0.000 1.142 40 T CB -0.416 68.401 68.868 -0.085 0.000 0.866 40 T HN 0.420 nan 8.240 nan 0.000 0.444 41 R N 0.807 121.243 120.500 -0.108 0.000 2.115 41 R HA 0.089 4.427 4.340 -0.002 0.000 0.230 41 R C 2.964 179.187 176.300 -0.130 0.000 1.111 41 R CA 1.127 57.175 56.100 -0.087 0.000 0.976 41 R CB -0.787 29.491 30.300 -0.036 0.000 0.870 41 R HN 0.595 nan 8.270 nan 0.000 0.445 42 G N 0.660 109.335 108.800 -0.207 0.000 2.404 42 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.215 42 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.215 42 G C 1.342 175.899 174.900 -0.571 0.000 1.174 42 G CA 0.185 45.093 45.100 -0.321 0.000 0.780 42 G HN 0.186 nan 8.290 nan 0.000 0.537 43 Q N 0.364 119.734 119.800 -0.716 0.000 2.230 43 Q HA 0.079 4.418 4.340 -0.002 0.000 0.202 43 Q C 2.915 178.768 176.000 -0.245 0.000 0.963 43 Q CA 1.105 56.601 55.803 -0.511 0.000 0.866 43 Q CB -0.352 28.120 28.738 -0.444 0.000 0.931 43 Q HN 0.460 nan 8.270 nan 0.000 0.452 44 A N 1.045 123.752 122.820 -0.189 0.000 1.930 44 A HA -0.045 4.273 4.320 -0.002 0.000 0.217 44 A C 2.297 179.831 177.584 -0.083 0.000 1.175 44 A CA 1.674 53.645 52.037 -0.110 0.000 0.627 44 A CB -0.478 18.470 19.000 -0.086 0.000 0.815 44 A HN 0.345 nan 8.150 nan 0.000 0.443 45 A N -0.653 122.116 122.820 -0.085 0.000 1.929 45 A HA 0.077 4.396 4.320 -0.002 0.000 0.216 45 A C 2.198 179.767 177.584 -0.025 0.000 1.176 45 A CA 1.527 53.541 52.037 -0.038 0.000 0.628 45 A CB -0.817 18.175 19.000 -0.014 0.000 0.816 45 A HN 0.334 nan 8.150 nan 0.000 0.444 46 V N 0.050 119.937 119.914 -0.044 0.000 2.287 46 V HA -0.347 3.771 4.120 -0.002 0.000 0.248 46 V C 2.659 178.744 176.094 -0.015 0.000 1.053 46 V CA 2.389 64.684 62.300 -0.009 0.000 1.027 46 V CB -0.910 30.903 31.823 -0.017 0.000 0.646 46 V HN 0.653 nan 8.190 nan 0.000 0.447 47 Q N -0.624 119.151 119.800 -0.040 0.000 2.124 47 Q HA -0.298 4.040 4.340 -0.002 0.000 0.202 47 Q C 2.351 178.341 176.000 -0.017 0.000 0.977 47 Q CA 2.012 57.798 55.803 -0.028 0.000 0.850 47 Q CB -0.226 28.487 28.738 -0.041 0.000 0.901 47 Q HN 0.713 nan 8.270 nan 0.000 0.429 48 Q N 0.620 120.408 119.800 -0.019 0.000 2.061 48 Q HA -0.193 4.145 4.340 -0.002 0.000 0.204 48 Q C 1.970 177.970 176.000 -0.000 0.000 0.984 48 Q CA 1.248 57.045 55.803 -0.010 0.000 0.846 48 Q CB -0.038 28.693 28.738 -0.012 0.000 0.902 48 Q HN 0.401 nan 8.270 nan 0.000 0.421 49 L N 0.058 121.285 121.223 0.006 0.000 2.093 49 L HA -0.183 4.155 4.340 -0.002 0.000 0.208 49 L C 2.563 179.444 176.870 0.018 0.000 1.085 49 L CA 1.147 55.997 54.840 0.017 0.000 0.755 49 L CB -0.419 41.657 42.059 0.027 0.000 0.904 49 L HN 0.340 nan 8.230 nan 0.000 0.435 50 Q N -0.036 119.774 119.800 0.016 0.000 2.170 50 Q HA -0.175 4.163 4.340 -0.002 0.000 0.203 50 Q C 2.345 178.352 176.000 0.012 0.000 0.976 50 Q CA 1.497 57.310 55.803 0.017 0.000 0.858 50 Q CB -0.228 28.518 28.738 0.014 0.000 0.907 50 Q HN 0.549 nan 8.270 nan 0.000 0.433 51 A N 0.967 123.790 122.820 0.006 0.000 2.121 51 A HA -0.168 4.150 4.320 -0.002 0.000 0.218 51 A C 1.400 178.987 177.584 0.006 0.000 1.154 51 A CA 1.046 53.085 52.037 0.004 0.000 0.679 51 A CB -0.114 18.885 19.000 -0.001 0.000 0.795 51 A HN 0.317 nan 8.150 nan 0.000 0.458 52 E N -1.637 118.569 120.200 0.009 0.000 2.479 52 E HA 0.293 4.642 4.350 -0.002 0.000 0.193 52 E C 1.014 177.623 176.600 0.015 0.000 1.049 52 E CA 0.251 56.657 56.400 0.011 0.000 0.870 52 E CB 0.094 29.802 29.700 0.013 0.000 0.944 52 E HN 0.680 nan 8.360 nan 0.000 0.492 53 G N 1.180 109.991 108.800 0.017 0.000 2.157 53 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.239 53 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.239 53 G C 0.091 175.008 174.900 0.028 0.000 0.982 53 G CA -0.126 44.986 45.100 0.020 0.000 0.650 53 G HN 0.122 nan 8.290 nan 0.000 0.527 54 L N 0.036 121.278 121.223 0.031 0.000 2.365 54 L HA 0.793 5.132 4.340 -0.002 0.000 0.267 54 L C 0.547 177.445 176.870 0.047 0.000 1.033 54 L CA -0.889 53.976 54.840 0.041 0.000 0.802 54 L CB 2.066 44.150 42.059 0.042 0.000 1.267 54 L HN 0.018 nan 8.230 nan 0.000 0.457 55 S N 0.675 116.411 115.700 0.061 0.000 2.300 55 S HA 0.269 4.738 4.470 -0.002 0.000 0.172 55 S C -2.399 172.255 174.600 0.090 0.000 1.484 55 S CA -0.789 57.453 58.200 0.070 0.000 1.265 55 S CB 0.270 63.512 63.200 0.070 0.000 1.313 55 S HN 0.402 nan 8.310 nan 0.000 0.387 56 P HA 0.273 nan 4.420 nan 0.000 0.271 56 P C -0.156 177.226 177.300 0.135 0.000 1.218 56 P CA -0.401 62.763 63.100 0.107 0.000 0.780 56 P CB 0.841 32.600 31.700 0.098 0.000 0.901 57 R N 0.864 121.459 120.500 0.159 0.000 2.583 57 R HA 0.541 4.880 4.340 -0.002 0.000 0.268 57 R C -0.319 176.114 176.300 0.222 0.000 1.101 57 R CA -0.327 55.891 56.100 0.196 0.000 1.180 57 R CB 0.358 30.806 30.300 0.247 0.000 1.128 57 R HN 0.459 nan 8.270 nan 0.000 0.568 58 F N 0.672 120.653 119.950 0.050 0.000 2.565 58 F HA 0.369 4.895 4.527 -0.003 0.000 0.313 58 F C -0.815 174.958 175.800 -0.045 0.000 1.091 58 F CA -0.674 57.327 58.000 0.002 0.000 0.915 58 F CB 1.637 40.618 39.000 -0.031 0.000 1.208 58 F HN 0.346 nan 8.300 nan 0.000 0.453 59 H N 4.821 123.054 119.070 -1.396 0.000 2.974 59 H HA 0.216 4.770 4.556 -0.002 0.000 0.366 59 H C -1.338 173.158 175.328 -1.385 0.000 1.155 59 H CA -0.502 54.801 56.048 -1.241 0.000 1.186 59 H CB 2.230 31.475 29.762 -0.861 0.000 1.799 59 H HN 0.698 nan 8.280 nan 0.000 0.541 60 Q N 3.007 122.240 119.800 -0.945 0.000 2.392 60 Q HA 0.232 4.571 4.340 -0.002 0.000 0.262 60 Q C -1.282 174.677 176.000 -0.070 0.000 1.003 60 Q CA -0.197 55.414 55.803 -0.321 0.000 0.888 60 Q CB 0.567 29.233 28.738 -0.121 0.000 1.260 60 Q HN 0.505 nan 8.270 nan 0.000 0.435 61 L N 4.082 125.287 121.223 -0.029 0.000 2.710 61 L HA 0.325 4.664 4.340 -0.002 0.000 0.262 61 L C -1.909 174.968 176.870 0.012 0.000 0.940 61 L CA -0.306 54.532 54.840 -0.003 0.000 0.944 61 L CB 1.977 44.016 42.059 -0.033 0.000 1.348 61 L HN 0.562 nan 8.230 nan 0.000 0.425 62 D N 4.911 125.321 120.400 0.016 0.000 2.441 62 D HA 0.280 4.918 4.640 -0.002 0.000 0.231 62 D C 1.280 177.588 176.300 0.014 0.000 1.073 62 D CA -0.393 53.618 54.000 0.019 0.000 0.850 62 D CB 1.161 41.974 40.800 0.022 0.000 1.062 62 D HN 0.690 nan 8.370 nan 0.000 0.524 63 I N 0.304 120.881 120.570 0.011 0.000 3.083 63 I HA -0.020 4.149 4.170 -0.002 0.000 0.273 63 I C 0.307 176.435 176.117 0.019 0.000 1.297 63 I CA 0.704 62.009 61.300 0.007 0.000 1.452 63 I CB 0.195 38.195 38.000 -0.001 0.000 1.078 63 I HN 0.004 nan 8.210 nan 0.000 0.484 64 D N 1.037 121.452 120.400 0.025 0.000 2.339 64 D HA 0.036 4.674 4.640 -0.002 0.000 0.217 64 D C 0.043 176.357 176.300 0.024 0.000 1.050 64 D CA 0.632 54.652 54.000 0.032 0.000 0.856 64 D CB 0.049 40.868 40.800 0.032 0.000 0.922 64 D HN 0.424 nan 8.370 nan 0.000 0.518 65 D N 1.040 121.452 120.400 0.019 0.000 2.453 65 D HA 0.027 4.666 4.640 -0.002 0.000 0.238 65 D C 1.010 177.318 176.300 0.014 0.000 1.088 65 D CA -0.612 53.398 54.000 0.016 0.000 0.854 65 D CB 1.372 42.181 40.800 0.016 0.000 1.076 65 D HN -0.188 nan 8.370 nan 0.000 0.533 66 L N 4.045 125.276 121.223 0.013 0.000 2.191 66 L HA -0.131 4.207 4.340 -0.002 0.000 0.212 66 L C 1.922 178.799 176.870 0.011 0.000 1.103 66 L CA 1.798 56.645 54.840 0.011 0.000 0.769 66 L CB -0.224 41.841 42.059 0.011 0.000 0.908 66 L HN 0.501 nan 8.230 nan 0.000 0.438 67 Q N -1.711 118.098 119.800 0.013 0.000 2.172 67 Q HA -0.158 4.181 4.340 -0.002 0.000 0.200 67 Q C 2.357 178.371 176.000 0.023 0.000 0.964 67 Q CA 1.403 57.216 55.803 0.017 0.000 0.855 67 Q CB -0.211 28.537 28.738 0.017 0.000 0.918 67 Q HN 0.597 nan 8.270 nan 0.000 0.444 68 S N 0.959 116.672 115.700 0.022 0.000 2.368 68 S HA -0.120 4.348 4.470 -0.002 0.000 0.225 68 S C 1.973 176.585 174.600 0.020 0.000 1.030 68 S CA 0.789 59.006 58.200 0.029 0.000 0.999 68 S CB -0.150 63.064 63.200 0.023 0.000 0.844 68 S HN 0.293 nan 8.310 nan 0.000 0.459 69 I N 0.927 121.500 120.570 0.006 0.000 2.226 69 I HA -0.166 4.003 4.170 -0.002 0.000 0.245 69 I C 2.813 178.923 176.117 -0.010 0.000 1.100 69 I CA 1.265 62.559 61.300 -0.010 0.000 1.374 69 I CB -0.338 37.656 38.000 -0.010 0.000 1.057 69 I HN 0.243 nan 8.210 nan 0.000 0.413 70 R N 0.782 121.284 120.500 0.003 0.000 2.092 70 R HA -0.067 4.272 4.340 -0.002 0.000 0.231 70 R C 2.494 178.804 176.300 0.017 0.000 1.119 70 R CA 1.281 57.385 56.100 0.007 0.000 0.970 70 R CB -0.452 29.855 30.300 0.011 0.000 0.864 70 R HN 0.351 nan 8.270 nan 0.000 0.440 71 A N 1.405 124.245 122.820 0.033 0.000 1.908 71 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 71 A C 2.085 179.685 177.584 0.027 0.000 1.181 71 A CA 1.231 53.310 52.037 0.069 0.000 0.627 71 A CB -0.450 18.615 19.000 0.108 0.000 0.818 71 A HN 0.256 nan 8.150 nan 0.000 0.445 72 L N -0.145 121.029 121.223 -0.080 0.000 2.056 72 L HA -0.086 4.252 4.340 -0.002 0.000 0.207 72 L C 2.417 179.240 176.870 -0.079 0.000 1.078 72 L CA 2.364 57.022 54.840 -0.303 0.000 0.749 72 L CB -0.660 41.236 42.059 -0.272 0.000 0.901 72 L HN 0.472 nan 8.230 nan 0.000 0.433 73 R N -0.426 120.054 120.500 -0.033 0.000 2.094 73 R HA -0.214 4.125 4.340 -0.002 0.000 0.239 73 R C 1.865 178.177 176.300 0.019 0.000 1.137 73 R CA 2.218 58.315 56.100 -0.005 0.000 0.943 73 R CB -0.480 29.815 30.300 -0.009 0.000 0.850 73 R HN 0.435 nan 8.270 nan 0.000 0.433 74 D N -0.246 120.176 120.400 0.036 0.000 2.144 74 D HA -0.170 4.469 4.640 -0.002 0.000 0.199 74 D C 1.557 177.899 176.300 0.070 0.000 0.984 74 D CA 1.036 55.064 54.000 0.046 0.000 0.834 74 D CB -0.373 40.462 40.800 0.058 0.000 0.955 74 D HN 0.257 nan 8.370 nan 0.000 0.465 75 F N 1.309 121.224 119.950 -0.057 0.000 2.102 75 F HA -0.121 4.404 4.527 -0.003 0.000 0.298 75 F C 2.030 177.828 175.800 -0.004 0.000 1.105 75 F CA 1.152 59.128 58.000 -0.041 0.000 1.239 75 F CB -0.305 38.612 39.000 -0.138 0.000 0.991 75 F HN -0.124 nan 8.300 nan 0.000 0.474 76 L N -0.007 121.210 121.223 -0.011 0.000 2.046 76 L HA -0.192 4.146 4.340 -0.002 0.000 0.208 76 L C 2.786 179.625 176.870 -0.051 0.000 1.077 76 L CA 1.049 55.869 54.840 -0.033 0.000 0.747 76 L CB -0.704 41.389 42.059 0.058 0.000 0.896 76 L HN 0.050 nan 8.230 nan 0.000 0.432 77 R N 0.354 120.828 120.500 -0.045 0.000 2.073 77 R HA -0.190 4.149 4.340 -0.002 0.000 0.234 77 R C 2.263 178.509 176.300 -0.090 0.000 1.134 77 R CA 1.445 57.520 56.100 -0.042 0.000 0.952 77 R CB -0.386 29.899 30.300 -0.025 0.000 0.850 77 R HN 0.357 nan 8.270 nan 0.000 0.433 78 K N 0.584 120.904 120.400 -0.134 0.000 2.025 78 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 78 K C 1.728 178.168 176.600 -0.266 0.000 1.049 78 K CA 1.307 57.498 56.287 -0.160 0.000 0.933 78 K CB 0.176 32.600 32.500 -0.126 0.000 0.714 78 K HN -0.007 nan 8.250 nan 0.000 0.438 79 E N -0.714 119.206 120.200 -0.466 0.000 2.170 79 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 79 E C 1.275 177.424 176.600 -0.750 0.000 0.981 79 E CA 1.129 57.101 56.400 -0.714 0.000 0.830 79 E CB 0.152 29.131 29.700 -1.203 0.000 0.775 79 E HN 0.460 nan 8.360 nan 0.000 0.470 80 Y N -1.139 119.022 120.300 -0.231 0.000 2.432 80 Y HA 0.322 4.870 4.550 -0.002 0.000 0.252 80 Y C 1.440 177.285 175.900 -0.091 0.000 1.097 80 Y CA 0.231 58.250 58.100 -0.135 0.000 1.250 80 Y CB 1.056 39.453 38.460 -0.105 0.000 1.245 80 Y HN 0.097 nan 8.280 nan 0.000 0.522 81 G N 0.342 109.157 108.800 0.025 0.000 2.153 81 G HA2 0.040 3.999 3.960 -0.002 0.000 0.252 81 G HA3 0.040 3.999 3.960 -0.002 0.000 0.252 81 G C 0.619 175.538 174.900 0.031 0.000 0.994 81 G CA 0.350 45.458 45.100 0.013 0.000 0.698 81 G HN 1.079 nan 8.290 nan 0.000 0.521 82 G N -1.770 107.061 108.800 0.051 0.000 2.334 82 G HA2 0.524 4.482 3.960 -0.002 0.000 0.249 82 G HA3 0.524 4.482 3.960 -0.002 0.000 0.249 82 G C -1.608 173.307 174.900 0.025 0.000 1.327 82 G CA 0.035 45.152 45.100 0.029 0.000 0.979 82 G HN 1.721 nan 8.290 nan 0.000 0.471 83 L N 0.188 121.412 121.223 0.001 0.000 2.513 83 L HA 0.673 5.011 4.340 -0.002 0.000 0.261 83 L C -0.123 176.738 176.870 -0.015 0.000 0.945 83 L CA -0.419 54.397 54.840 -0.041 0.000 0.848 83 L CB 1.954 43.980 42.059 -0.056 0.000 1.334 83 L HN 0.673 nan 8.230 nan 0.000 0.407 84 D N 2.363 122.761 120.400 -0.004 0.000 2.338 84 D HA 0.155 4.794 4.640 -0.002 0.000 0.224 84 D C -0.246 176.043 176.300 -0.018 0.000 0.967 84 D CA 1.040 55.068 54.000 0.047 0.000 0.896 84 D CB 1.060 41.978 40.800 0.196 0.000 1.028 84 D HN 0.235 nan 8.370 nan 0.000 0.493 85 V N 1.837 121.679 119.914 -0.120 0.000 2.638 85 V HA 0.324 4.443 4.120 -0.002 0.000 0.306 85 V C -1.089 174.898 176.094 -0.178 0.000 1.052 85 V CA -0.824 61.370 62.300 -0.175 0.000 0.885 85 V CB 2.725 34.346 31.823 -0.337 0.000 0.999 85 V HN -0.005 nan 8.190 nan 0.000 0.424 86 L N 6.592 127.742 121.223 -0.121 0.000 2.376 86 L HA 0.755 5.094 4.340 -0.002 0.000 0.275 86 L C -0.872 175.946 176.870 -0.088 0.000 0.987 86 L CA -0.155 54.623 54.840 -0.104 0.000 0.828 86 L CB 1.988 44.002 42.059 -0.075 0.000 1.249 86 L HN 0.407 nan 8.230 nan 0.000 0.409 87 V N 5.158 125.019 119.914 -0.088 0.000 2.313 87 V HA 0.442 4.560 4.120 -0.002 0.000 0.278 87 V C -0.114 175.951 176.094 -0.048 0.000 1.017 87 V CA -0.679 61.583 62.300 -0.063 0.000 0.823 87 V CB 1.109 32.894 31.823 -0.063 0.000 1.010 87 V HN 0.705 nan 8.190 nan 0.000 0.443 88 N N 3.906 122.583 118.700 -0.039 0.000 2.555 88 N HA 0.094 4.833 4.740 -0.002 0.000 0.244 88 N C 0.827 176.326 175.510 -0.019 0.000 1.114 88 N CA 0.156 53.186 53.050 -0.033 0.000 0.963 88 N CB 0.743 39.207 38.487 -0.039 0.000 1.276 88 N HN 0.790 nan 8.380 nan 0.000 0.510 89 N N 1.400 120.093 118.700 -0.011 0.000 2.454 89 N HA 0.054 4.793 4.740 -0.002 0.000 0.177 89 N C 0.269 175.790 175.510 0.019 0.000 1.049 89 N CA -0.175 52.879 53.050 0.007 0.000 0.887 89 N CB 0.265 38.757 38.487 0.007 0.000 1.095 89 N HN 0.366 nan 8.380 nan 0.000 0.446 90 A N -0.234 122.594 122.820 0.012 0.000 2.561 90 A HA 0.493 4.811 4.320 -0.002 0.000 0.234 90 A C 0.606 178.211 177.584 0.034 0.000 1.055 90 A CA 0.747 52.797 52.037 0.022 0.000 0.756 90 A CB -0.518 18.491 19.000 0.014 0.000 0.986 90 A HN 0.494 nan 8.150 nan 0.000 0.505 91 G N 0.211 109.044 108.800 0.054 0.000 2.547 91 G HA2 0.592 4.550 3.960 -0.002 0.000 0.291 91 G HA3 0.592 4.550 3.960 -0.002 0.000 0.291 91 G C -0.854 174.105 174.900 0.098 0.000 1.471 91 G CA -0.099 45.052 45.100 0.086 0.000 0.798 91 G HN 1.590 nan 8.290 nan 0.000 0.504 92 I N -2.438 118.211 120.570 0.132 0.000 3.174 92 I HA 1.002 5.170 4.170 -0.002 0.000 0.313 92 I C -0.246 175.971 176.117 0.168 0.000 1.155 92 I CA -1.477 59.871 61.300 0.081 0.000 0.977 92 I CB 2.224 40.225 38.000 0.002 0.000 1.248 92 I HN 1.252 nan 8.210 nan 0.000 0.453 93 A N 1.799 124.620 122.820 0.001 0.000 2.599 93 A HA 0.795 5.113 4.320 -0.002 0.000 0.290 93 A C -1.837 175.650 177.584 -0.162 0.000 1.101 93 A CA -0.499 51.539 52.037 0.002 0.000 0.674 93 A CB 1.162 19.986 19.000 -0.294 0.000 1.277 93 A HN 0.606 nan 8.150 nan 0.000 0.419 94 F N 1.089 121.020 119.950 -0.030 0.000 2.403 94 F HA 0.541 5.067 4.527 -0.003 0.000 0.326 94 F C 0.901 176.674 175.800 -0.045 0.000 1.081 94 F CA -0.370 57.619 58.000 -0.018 0.000 1.041 94 F CB 1.125 40.131 39.000 0.009 0.000 1.234 94 F HN 0.326 nan 8.300 nan 0.000 0.503 95 K N 0.762 121.243 120.400 0.135 0.000 2.276 95 K HA 0.220 4.539 4.320 -0.002 0.000 0.259 95 K C -0.488 176.158 176.600 0.076 0.000 1.001 95 K CA -0.460 55.868 56.287 0.069 0.000 0.927 95 K CB 0.478 33.014 32.500 0.061 0.000 0.969 95 K HN 0.316 nan 8.250 nan 0.000 0.490 96 V N 1.778 121.718 119.914 0.043 0.000 2.644 96 V HA 0.002 4.120 4.120 -0.002 0.000 0.305 96 V C 1.163 177.285 176.094 0.046 0.000 1.053 96 V CA 1.279 63.600 62.300 0.035 0.000 1.186 96 V CB -0.117 31.722 31.823 0.027 0.000 0.895 96 V HN 0.886 nan 8.190 nan 0.000 0.490 97 A N 3.459 126.304 122.820 0.041 0.000 2.899 97 A HA -0.196 4.123 4.320 -0.002 0.000 0.257 97 A C 0.680 178.294 177.584 0.049 0.000 1.335 97 A CA 1.001 53.060 52.037 0.037 0.000 0.924 97 A CB -1.825 17.193 19.000 0.029 0.000 1.105 97 A HN 0.949 nan 8.150 nan 0.000 0.765 98 D N 0.216 120.661 120.400 0.074 0.000 2.425 98 D HA 0.251 4.889 4.640 -0.002 0.000 0.247 98 D C -0.600 175.730 176.300 0.050 0.000 1.147 98 D CA -0.238 53.819 54.000 0.094 0.000 0.879 98 D CB 0.854 41.770 40.800 0.194 0.000 1.179 98 D HN 0.335 nan 8.370 nan 0.000 0.456 99 P HA 0.007 nan 4.420 nan 0.000 0.245 99 P C 0.112 177.407 177.300 -0.009 0.000 1.212 99 P CA -0.075 63.035 63.100 0.018 0.000 0.774 99 P CB 0.081 31.795 31.700 0.024 0.000 0.999 100 T N 3.303 117.837 114.554 -0.034 0.000 2.928 100 T HA 0.137 4.486 4.350 -0.002 0.000 0.305 100 T C -2.263 172.336 174.700 -0.169 0.000 1.035 100 T CA -0.406 61.626 62.100 -0.114 0.000 1.145 100 T CB -0.240 68.496 68.868 -0.221 0.000 0.963 100 T HN 0.078 nan 8.240 nan 0.000 0.545 101 P HA 0.015 nan 4.420 nan 0.000 0.265 101 P C 0.509 177.710 177.300 -0.166 0.000 1.187 101 P CA -0.247 62.788 63.100 -0.107 0.000 0.766 101 P CB 0.318 31.944 31.700 -0.123 0.000 0.820 102 F N 3.574 123.413 119.950 -0.185 0.000 2.161 102 F HA -0.250 4.275 4.527 -0.003 0.000 0.300 102 F C 2.400 178.054 175.800 -0.244 0.000 1.089 102 F CA 1.913 59.788 58.000 -0.208 0.000 1.282 102 F CB -0.629 38.282 39.000 -0.148 0.000 1.010 102 F HN 0.510 nan 8.300 nan 0.000 0.485 103 H N -0.661 118.272 119.070 -0.228 0.000 2.423 103 H HA -0.092 4.463 4.556 -0.002 0.000 0.297 103 H C 2.278 177.422 175.328 -0.306 0.000 1.075 103 H CA 1.875 57.709 56.048 -0.357 0.000 1.342 103 H CB -0.989 28.653 29.762 -0.200 0.000 1.395 103 H HN 0.391 nan 8.280 nan 0.000 0.530 104 I N 1.251 121.334 120.570 -0.812 0.000 2.286 104 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 104 I C 2.710 178.589 176.117 -0.397 0.000 1.104 104 I CA 0.906 61.889 61.300 -0.527 0.000 1.397 104 I CB -0.257 37.450 38.000 -0.488 0.000 1.072 104 I HN 0.227 nan 8.210 nan 0.000 0.417 105 Q N 0.812 120.250 119.800 -0.603 0.000 2.096 105 Q HA -0.213 4.126 4.340 -0.002 0.000 0.204 105 Q C 2.473 178.318 176.000 -0.259 0.000 0.982 105 Q CA 1.795 57.179 55.803 -0.697 0.000 0.850 105 Q CB -0.296 27.976 28.738 -0.776 0.000 0.901 105 Q HN 0.577 nan 8.270 nan 0.000 0.422 106 A N 2.194 124.773 122.820 -0.402 0.000 1.858 106 A HA -0.259 4.060 4.320 -0.002 0.000 0.216 106 A C 2.045 179.564 177.584 -0.107 0.000 1.190 106 A CA 1.789 53.650 52.037 -0.293 0.000 0.617 106 A CB -0.662 17.915 19.000 -0.705 0.000 0.827 106 A HN 0.572 nan 8.150 nan 0.000 0.443 107 E N -0.287 119.836 120.200 -0.129 0.000 2.110 107 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 107 E C 1.753 178.389 176.600 0.060 0.000 0.988 107 E CA 1.595 57.979 56.400 -0.027 0.000 0.804 107 E CB -0.470 29.206 29.700 -0.038 0.000 0.745 107 E HN 0.300 nan 8.360 nan 0.000 0.458 108 V N 2.182 122.152 119.914 0.093 0.000 2.323 108 V HA -0.225 3.894 4.120 -0.002 0.000 0.244 108 V C 2.830 179.044 176.094 0.200 0.000 1.041 108 V CA 2.214 64.618 62.300 0.174 0.000 1.025 108 V CB -0.670 31.340 31.823 0.312 0.000 0.656 108 V HN 0.592 nan 8.190 nan 0.000 0.451 109 T N -1.732 112.975 114.554 0.254 0.000 2.746 109 T HA -0.264 4.084 4.350 -0.002 0.000 0.267 109 T C 1.843 176.650 174.700 0.179 0.000 1.039 109 T CA 1.875 64.115 62.100 0.233 0.000 1.142 109 T CB -0.435 68.604 68.868 0.285 0.000 0.866 109 T HN 0.260 nan 8.240 nan 0.000 0.444 110 M N 1.756 121.464 119.600 0.180 0.000 2.159 110 M HA 0.088 4.566 4.480 -0.002 0.000 0.263 110 M C 2.245 178.757 176.300 0.352 0.000 1.063 110 M CA 1.597 57.038 55.300 0.234 0.000 1.110 110 M CB -0.502 32.254 32.600 0.259 0.000 1.374 110 M HN 0.309 nan 8.290 nan 0.000 0.411 111 K N -1.525 119.048 120.400 0.289 0.000 2.057 111 K HA -0.144 4.175 4.320 -0.002 0.000 0.207 111 K C 1.527 178.267 176.600 0.234 0.000 1.049 111 K CA 1.940 58.401 56.287 0.289 0.000 0.931 111 K CB -0.185 32.405 32.500 0.150 0.000 0.714 111 K HN 0.373 nan 8.250 nan 0.000 0.440 112 T N 0.882 115.531 114.554 0.158 0.000 2.781 112 T HA -0.008 4.340 4.350 -0.002 0.000 0.252 112 T C 1.553 176.298 174.700 0.075 0.000 1.039 112 T CA 1.124 63.285 62.100 0.101 0.000 1.147 112 T CB -0.270 68.644 68.868 0.076 0.000 0.865 112 T HN 0.256 nan 8.240 nan 0.000 0.423 113 N N 0.626 119.375 118.700 0.082 0.000 2.188 113 N HA 0.045 4.784 4.740 -0.002 0.000 0.184 113 N C 1.346 176.856 175.510 0.001 0.000 1.018 113 N CA 0.820 53.888 53.050 0.031 0.000 0.858 113 N CB -0.305 38.188 38.487 0.010 0.000 0.989 113 N HN 0.305 nan 8.380 nan 0.000 0.426 114 F N -0.292 119.581 119.950 -0.128 0.000 2.208 114 F HA 0.228 4.753 4.527 -0.003 0.000 0.282 114 F C 1.747 177.369 175.800 -0.297 0.000 1.071 114 F CA 0.557 58.379 58.000 -0.296 0.000 1.228 114 F CB -0.532 38.182 39.000 -0.477 0.000 1.088 114 F HN -0.168 nan 8.300 nan 0.000 0.512 115 F N 0.685 120.626 119.950 -0.015 0.000 2.259 115 F HA 0.062 4.588 4.527 -0.002 0.000 0.298 115 F C 2.571 178.283 175.800 -0.146 0.000 1.088 115 F CA 1.198 59.119 58.000 -0.131 0.000 1.358 115 F CB -1.075 37.960 39.000 0.059 0.000 1.040 115 F HN 0.132 nan 8.300 nan 0.000 0.505 116 G N -0.558 108.280 108.800 0.064 0.000 2.414 116 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.215 116 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.215 116 G C 1.706 176.570 174.900 -0.059 0.000 1.188 116 G CA 1.388 46.498 45.100 0.017 0.000 0.783 116 G HN 0.249 nan 8.290 nan 0.000 0.537 117 T N 0.340 114.824 114.554 -0.116 0.000 2.720 117 T HA -0.141 4.207 4.350 -0.002 0.000 0.268 117 T C 2.301 176.890 174.700 -0.184 0.000 1.037 117 T CA 1.428 63.444 62.100 -0.140 0.000 1.144 117 T CB -0.150 68.615 68.868 -0.171 0.000 0.864 117 T HN 0.342 nan 8.240 nan 0.000 0.444 118 R N 0.930 121.225 120.500 -0.342 0.000 2.081 118 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 118 R C 1.863 178.099 176.300 -0.107 0.000 1.131 118 R CA 1.805 57.723 56.100 -0.303 0.000 0.960 118 R CB -0.257 29.693 30.300 -0.583 0.000 0.856 118 R HN 0.245 nan 8.270 nan 0.000 0.436 119 D N 0.243 120.603 120.400 -0.066 0.000 2.144 119 D HA -0.065 4.574 4.640 -0.002 0.000 0.199 119 D C 0.883 177.166 176.300 -0.029 0.000 0.984 119 D CA 0.684 54.674 54.000 -0.017 0.000 0.834 119 D CB -0.154 40.652 40.800 0.009 0.000 0.955 119 D HN 0.014 nan 8.370 nan 0.000 0.465 123 E N 1.359 121.533 120.200 -0.043 0.000 2.112 123 E HA 0.227 4.576 4.350 -0.002 0.000 0.190 123 E C 1.908 178.483 176.600 -0.042 0.000 0.979 123 E CA 0.775 57.154 56.400 -0.035 0.000 0.814 123 E CB 0.167 29.852 29.700 -0.025 0.000 0.762 123 E HN 0.473 nan 8.360 nan 0.000 0.460 124 L N 0.002 121.193 121.223 -0.053 0.000 2.515 124 L HA 0.126 4.465 4.340 -0.002 0.000 0.223 124 L C 2.370 179.204 176.870 -0.061 0.000 1.079 124 L CA 0.044 54.853 54.840 -0.052 0.000 0.857 124 L CB -0.122 41.906 42.059 -0.052 0.000 1.050 124 L HN 0.039 nan 8.230 nan 0.000 0.476 125 L N 0.786 121.957 121.223 -0.087 0.000 2.043 125 L HA -0.181 4.158 4.340 -0.002 0.000 0.212 125 L C -0.219 176.608 176.870 -0.071 0.000 1.075 125 L CA 1.674 56.455 54.840 -0.099 0.000 0.752 125 L CB -1.530 40.424 42.059 -0.176 0.000 0.891 125 L HN 0.231 nan 8.230 nan 0.000 0.432 126 P HA -0.140 nan 4.420 nan 0.000 0.222 126 P C 1.483 178.764 177.300 -0.031 0.000 1.147 126 P CA 0.957 64.031 63.100 -0.044 0.000 0.790 126 P CB 0.135 31.812 31.700 -0.037 0.000 0.780 127 L N -1.580 119.624 121.223 -0.031 0.000 2.418 127 L HA 0.013 4.351 4.340 -0.002 0.000 0.218 127 L C 0.996 177.856 176.870 -0.017 0.000 1.125 127 L CA 0.491 55.319 54.840 -0.020 0.000 0.835 127 L CB -0.668 41.379 42.059 -0.021 0.000 0.953 127 L HN -0.058 nan 8.230 nan 0.000 0.454 128 I N 1.005 121.560 120.570 -0.025 0.000 2.668 128 I HA -0.063 4.105 4.170 -0.002 0.000 0.285 128 I C 0.812 176.923 176.117 -0.008 0.000 1.168 128 I CA 0.423 61.711 61.300 -0.020 0.000 1.424 128 I CB -0.180 37.804 38.000 -0.026 0.000 1.377 128 I HN 0.192 nan 8.210 nan 0.000 0.560 129 K N 7.171 127.573 120.400 0.004 0.000 2.107 129 K HA 0.353 4.672 4.320 -0.002 0.000 0.251 129 K C -2.272 174.329 176.600 0.002 0.000 1.012 129 K CA -1.456 54.840 56.287 0.013 0.000 0.920 129 K CB 0.175 32.700 32.500 0.042 0.000 1.033 129 K HN 0.285 nan 8.250 nan 0.000 0.478 130 P HA -0.086 nan 4.420 nan 0.000 0.266 130 P C -0.642 176.647 177.300 -0.018 0.000 1.193 130 P CA 0.591 63.684 63.100 -0.012 0.000 0.770 130 P CB 0.457 32.151 31.700 -0.008 0.000 0.836 131 Q N -1.587 118.193 119.800 -0.034 0.000 2.416 131 Q HA -0.156 4.183 4.340 -0.002 0.000 0.235 131 Q C 0.729 176.708 176.000 -0.036 0.000 0.773 131 Q CA 1.507 57.284 55.803 -0.044 0.000 1.286 131 Q CB -2.557 26.149 28.738 -0.054 0.000 1.556 131 Q HN 0.757 nan 8.270 nan 0.000 0.650 132 G N 0.288 109.075 108.800 -0.023 0.000 2.634 132 G HA2 0.459 4.418 3.960 -0.002 0.000 0.255 132 G HA3 0.459 4.418 3.960 -0.002 0.000 0.255 132 G C -0.097 174.791 174.900 -0.021 0.000 1.205 132 G CA -0.353 44.739 45.100 -0.012 0.000 0.884 132 G HN 0.053 nan 8.290 nan 0.000 0.549 133 R N -1.500 118.986 120.500 -0.024 0.000 2.673 133 R HA 0.593 4.932 4.340 -0.002 0.000 0.281 133 R C -1.106 175.172 176.300 -0.037 0.000 0.991 133 R CA -0.558 55.524 56.100 -0.030 0.000 0.896 133 R CB 2.523 32.794 30.300 -0.047 0.000 1.201 133 R HN 0.378 nan 8.270 nan 0.000 0.457 134 V N 2.657 122.559 119.914 -0.020 0.000 2.588 134 V HA 0.587 4.706 4.120 -0.002 0.000 0.304 134 V C -0.936 175.144 176.094 -0.024 0.000 1.042 134 V CA -0.801 61.484 62.300 -0.025 0.000 0.877 134 V CB 2.224 34.044 31.823 -0.006 0.000 0.996 134 V HN 0.456 nan 8.190 nan 0.000 0.425 135 V N 4.239 124.133 119.914 -0.034 0.000 2.443 135 V HA 0.501 4.620 4.120 -0.002 0.000 0.293 135 V C -0.572 175.507 176.094 -0.025 0.000 1.021 135 V CA -0.793 61.490 62.300 -0.029 0.000 0.848 135 V CB 1.887 33.688 31.823 -0.035 0.000 0.998 135 V HN 0.843 nan 8.190 nan 0.000 0.424 136 N N 3.254 121.941 118.700 -0.022 0.000 2.425 136 N HA 0.402 5.140 4.740 -0.002 0.000 0.268 136 N C -0.450 175.053 175.510 -0.010 0.000 0.991 136 N CA -0.335 52.700 53.050 -0.026 0.000 0.931 136 N CB 2.243 40.703 38.487 -0.045 0.000 1.130 136 N HN 0.406 nan 8.380 nan 0.000 0.493 137 V N 1.673 121.585 119.914 -0.004 0.000 2.405 137 V HA 0.124 4.242 4.120 -0.002 0.000 0.264 137 V C 1.064 177.171 176.094 0.022 0.000 1.048 137 V CA 0.088 62.400 62.300 0.019 0.000 0.966 137 V CB 0.536 32.376 31.823 0.028 0.000 1.015 137 V HN 0.651 nan 8.190 nan 0.000 0.477 138 S N 3.756 119.488 115.700 0.053 0.000 2.626 138 S HA 0.752 5.220 4.470 -0.002 0.000 0.243 138 S C 0.095 174.764 174.600 0.115 0.000 1.116 138 S CA 0.124 58.364 58.200 0.066 0.000 1.089 138 S CB 1.573 64.858 63.200 0.141 0.000 1.180 138 S HN 0.823 nan 8.310 nan 0.000 0.523 139 S N -0.918 114.899 115.700 0.195 0.000 2.558 139 S HA 0.373 4.842 4.470 -0.002 0.000 0.277 139 S C -0.050 174.733 174.600 0.306 0.000 1.143 139 S CA -0.558 57.771 58.200 0.215 0.000 0.865 139 S CB 0.936 64.273 63.200 0.227 0.000 1.102 139 S HN 0.588 nan 8.310 nan 0.000 0.454 140 I N 3.807 124.522 120.570 0.242 0.000 2.850 140 I HA -0.009 4.159 4.170 -0.002 0.000 0.266 140 I C 1.801 178.049 176.117 0.218 0.000 1.257 140 I CA 1.216 62.671 61.300 0.259 0.000 1.465 140 I CB -0.151 37.934 38.000 0.140 0.000 1.091 140 I HN 0.700 nan 8.210 nan 0.000 0.467 141 M N -0.340 119.384 119.600 0.208 0.000 2.374 141 M HA -0.104 4.375 4.480 -0.002 0.000 0.264 141 M C 2.466 178.845 176.300 0.131 0.000 1.067 141 M CA 1.449 56.858 55.300 0.181 0.000 1.103 141 M CB -1.522 31.272 32.600 0.322 0.000 1.402 141 M HN 0.503 nan 8.290 nan 0.000 0.444 142 S N -0.426 115.360 115.700 0.143 0.000 2.423 142 S HA -0.053 4.416 4.470 -0.002 0.000 0.231 142 S C 1.943 176.596 174.600 0.088 0.000 1.014 142 S CA 0.980 59.236 58.200 0.092 0.000 0.965 142 S CB -0.867 62.389 63.200 0.093 0.000 0.785 142 S HN 0.271 nan 8.310 nan 0.000 0.495 143 V N 2.540 122.544 119.914 0.150 0.000 2.323 143 V HA -0.088 4.031 4.120 -0.002 0.000 0.244 143 V C 2.911 178.993 176.094 -0.021 0.000 1.041 143 V CA 2.000 64.321 62.300 0.036 0.000 1.025 143 V CB -0.851 31.075 31.823 0.170 0.000 0.656 143 V HN 0.558 nan 8.190 nan 0.000 0.451 144 R N 0.531 121.048 120.500 0.029 0.000 2.091 144 R HA -0.186 4.153 4.340 -0.002 0.000 0.238 144 R C 2.206 178.507 176.300 0.002 0.000 1.136 144 R CA 1.867 57.975 56.100 0.014 0.000 0.959 144 R CB -0.416 29.906 30.300 0.037 0.000 0.856 144 R HN 0.470 nan 8.270 nan 0.000 0.437 145 A N 1.220 124.043 122.820 0.004 0.000 1.873 145 A HA -0.128 4.191 4.320 -0.002 0.000 0.215 145 A C 2.061 179.622 177.584 -0.039 0.000 1.186 145 A CA 1.106 53.143 52.037 -0.000 0.000 0.616 145 A CB -0.641 18.344 19.000 -0.024 0.000 0.823 145 A HN 0.384 nan 8.150 nan 0.000 0.442 146 L N 0.109 121.258 121.223 -0.123 0.000 2.042 146 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 146 L C 2.102 178.883 176.870 -0.147 0.000 1.076 146 L CA 2.264 56.983 54.840 -0.202 0.000 0.749 146 L CB -0.488 41.261 42.059 -0.516 0.000 0.893 146 L HN 0.349 nan 8.230 nan 0.000 0.432 147 K N -0.870 119.451 120.400 -0.133 0.000 2.362 147 K HA -0.015 4.304 4.320 -0.002 0.000 0.200 147 K C 1.649 178.215 176.600 -0.056 0.000 1.046 147 K CA 1.166 57.393 56.287 -0.100 0.000 0.952 147 K CB -0.105 32.344 32.500 -0.085 0.000 0.753 147 K HN 0.551 nan 8.250 nan 0.000 0.466 148 S N -0.423 115.262 115.700 -0.025 0.000 2.556 148 S HA 0.103 4.571 4.470 -0.002 0.000 0.216 148 S C 0.848 175.460 174.600 0.019 0.000 0.970 148 S CA -0.637 57.565 58.200 0.004 0.000 0.912 148 S CB -0.314 62.904 63.200 0.031 0.000 0.790 148 S HN 0.105 nan 8.310 nan 0.000 0.504 149 C N 3.843 123.148 119.300 0.009 0.000 2.649 149 C HA 0.557 5.015 4.460 -0.002 0.000 0.377 149 C C 1.555 176.505 174.990 -0.066 0.000 1.321 149 C CA -0.574 58.441 59.018 -0.006 0.000 2.368 149 C CB 0.283 28.032 27.740 0.015 0.000 2.597 149 C HN 0.724 nan 8.230 nan 0.000 0.678 150 S N 2.055 117.682 115.700 -0.121 0.000 2.576 150 S HA 0.082 4.550 4.470 -0.002 0.000 0.272 150 S C -1.879 172.646 174.600 -0.126 0.000 1.352 150 S CA -0.489 57.634 58.200 -0.127 0.000 1.021 150 S CB 0.051 63.149 63.200 -0.170 0.000 0.887 150 S HN 0.606 nan 8.310 nan 0.000 0.542 151 P HA -0.012 nan 4.420 nan 0.000 0.216 151 P C 1.831 179.056 177.300 -0.125 0.000 1.150 151 P CA 2.150 65.188 63.100 -0.103 0.000 0.837 151 P CB -0.410 31.240 31.700 -0.083 0.000 0.786 152 E N 0.049 120.162 120.200 -0.145 0.000 2.077 152 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 152 E C 2.004 178.462 176.600 -0.238 0.000 0.989 152 E CA 1.257 57.556 56.400 -0.169 0.000 0.800 152 E CB -1.643 27.956 29.700 -0.168 0.000 0.746 152 E HN 0.207 nan 8.360 nan 0.000 0.452 153 L N -0.129 120.916 121.223 -0.297 0.000 2.093 153 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 153 L C 3.070 179.772 176.870 -0.280 0.000 1.085 153 L CA 1.467 56.045 54.840 -0.438 0.000 0.755 153 L CB -0.240 41.511 42.059 -0.513 0.000 0.904 153 L HN 0.409 nan 8.230 nan 0.000 0.435 154 Q N -0.836 118.884 119.800 -0.134 0.000 2.084 154 Q HA -0.242 4.097 4.340 -0.002 0.000 0.202 154 Q C 2.392 178.343 176.000 -0.082 0.000 0.978 154 Q CA 1.856 57.618 55.803 -0.068 0.000 0.844 154 Q CB -0.183 28.491 28.738 -0.106 0.000 0.898 154 Q HN 0.437 nan 8.270 nan 0.000 0.426 155 Q N 0.665 120.397 119.800 -0.113 0.000 2.084 155 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 155 Q C 1.985 177.933 176.000 -0.088 0.000 0.978 155 Q CA 1.481 57.232 55.803 -0.088 0.000 0.844 155 Q CB -0.196 28.489 28.738 -0.088 0.000 0.898 155 Q HN 0.425 nan 8.270 nan 0.000 0.426 156 K N -0.512 119.777 120.400 -0.184 0.000 2.026 156 K HA -0.075 4.244 4.320 -0.002 0.000 0.208 156 K C 1.861 178.397 176.600 -0.107 0.000 1.048 156 K CA 1.551 57.701 56.287 -0.228 0.000 0.929 156 K CB -0.242 31.990 32.500 -0.447 0.000 0.713 156 K HN 0.287 nan 8.250 nan 0.000 0.439 157 F N 1.038 120.989 119.950 0.003 0.000 2.407 157 F HA -0.003 4.523 4.527 -0.002 0.000 0.299 157 F C 1.857 177.794 175.800 0.230 0.000 1.097 157 F CA 0.848 58.910 58.000 0.103 0.000 1.422 157 F CB -0.109 38.946 39.000 0.092 0.000 1.067 157 F HN -0.088 nan 8.300 nan 0.000 0.539 158 R N -0.709 119.940 120.500 0.248 0.000 2.317 158 R HA 0.089 4.427 4.340 -0.002 0.000 0.208 158 R C 0.980 177.385 176.300 0.174 0.000 0.914 158 R CA 0.051 56.279 56.100 0.213 0.000 1.060 158 R CB -0.005 30.302 30.300 0.011 0.000 1.015 158 R HN 0.024 nan 8.270 nan 0.000 0.498 159 S N 1.322 117.096 115.700 0.123 0.000 2.549 159 S HA -0.036 4.433 4.470 -0.002 0.000 0.286 159 S C 1.005 175.654 174.600 0.082 0.000 1.314 159 S CA -0.216 58.027 58.200 0.073 0.000 1.062 159 S CB 0.691 63.916 63.200 0.041 0.000 0.865 159 S HN 0.165 nan 8.310 nan 0.000 0.498 160 E N 2.818 123.055 120.200 0.061 0.000 2.502 160 E HA 0.005 4.353 4.350 -0.002 0.000 0.194 160 E C 1.304 177.927 176.600 0.038 0.000 1.062 160 E CA 0.609 57.039 56.400 0.051 0.000 0.867 160 E CB 0.012 29.740 29.700 0.046 0.000 0.888 160 E HN 0.865 nan 8.360 nan 0.000 0.510 161 T N -2.759 111.817 114.554 0.036 0.000 3.058 161 T HA 0.245 4.593 4.350 -0.002 0.000 0.278 161 T C 0.827 175.546 174.700 0.032 0.000 0.974 161 T CA -0.439 61.679 62.100 0.031 0.000 0.893 161 T CB -0.043 68.840 68.868 0.024 0.000 1.138 161 T HN 0.030 nan 8.240 nan 0.000 0.529 162 I N 4.407 125.000 120.570 0.038 0.000 2.775 162 I HA 0.179 4.347 4.170 -0.002 0.000 0.290 162 I C 0.678 176.823 176.117 0.046 0.000 1.203 162 I CA 0.245 61.569 61.300 0.041 0.000 1.433 162 I CB 0.864 38.899 38.000 0.058 0.000 1.354 162 I HN 0.434 nan 8.210 nan 0.000 0.579 163 T N 2.034 116.618 114.554 0.050 0.000 2.881 163 T HA 0.212 4.561 4.350 -0.002 0.000 0.278 163 T C 0.833 175.580 174.700 0.078 0.000 0.982 163 T CA -0.500 61.637 62.100 0.061 0.000 0.989 163 T CB 1.560 70.464 68.868 0.060 0.000 1.058 163 T HN 0.778 nan 8.240 nan 0.000 0.529 164 E N 0.052 120.308 120.200 0.093 0.000 2.085 164 E HA -0.227 4.121 4.350 -0.002 0.000 0.194 164 E C 1.888 178.576 176.600 0.147 0.000 0.994 164 E CA 1.392 57.864 56.400 0.121 0.000 0.801 164 E CB -0.083 29.705 29.700 0.147 0.000 0.743 164 E HN 0.795 nan 8.360 nan 0.000 0.453 165 E N 0.741 121.016 120.200 0.125 0.000 2.110 165 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 165 E C 1.721 178.394 176.600 0.122 0.000 0.988 165 E CA 1.544 58.022 56.400 0.130 0.000 0.804 165 E CB 0.025 29.785 29.700 0.101 0.000 0.745 165 E HN 0.351 nan 8.360 nan 0.000 0.458 166 E N -0.478 119.778 120.200 0.094 0.000 2.110 166 E HA -0.175 4.173 4.350 -0.002 0.000 0.193 166 E C 1.966 178.621 176.600 0.092 0.000 0.988 166 E CA 0.952 57.398 56.400 0.076 0.000 0.804 166 E CB -0.132 29.596 29.700 0.047 0.000 0.745 166 E HN 0.209 nan 8.360 nan 0.000 0.458 167 L N 0.534 121.824 121.223 0.112 0.000 2.056 167 L HA -0.132 4.206 4.340 -0.002 0.000 0.207 167 L C 2.169 179.080 176.870 0.068 0.000 1.078 167 L CA 1.269 56.178 54.840 0.114 0.000 0.749 167 L CB -0.298 41.837 42.059 0.128 0.000 0.901 167 L HN -0.063 nan 8.230 nan 0.000 0.433 168 V N 0.296 120.318 119.914 0.180 0.000 2.332 168 V HA -0.267 3.851 4.120 -0.002 0.000 0.248 168 V C 2.614 178.849 176.094 0.234 0.000 1.055 168 V CA 1.897 64.366 62.300 0.282 0.000 1.038 168 V CB -1.641 30.430 31.823 0.412 0.000 0.651 168 V HN 0.652 nan 8.190 nan 0.000 0.450 169 G N -0.502 108.405 108.800 0.178 0.000 2.418 169 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.217 169 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.217 169 G C 1.594 176.599 174.900 0.175 0.000 1.158 169 G CA 0.983 46.177 45.100 0.158 0.000 0.771 169 G HN 0.468 nan 8.290 nan 0.000 0.545 170 L N -0.020 121.307 121.223 0.174 0.000 2.017 170 L HA -0.074 4.264 4.340 -0.002 0.000 0.208 170 L C 3.129 180.175 176.870 0.293 0.000 1.073 170 L CA 0.824 55.847 54.840 0.306 0.000 0.745 170 L CB -0.302 41.934 42.059 0.294 0.000 0.894 170 L HN 0.140 nan 8.230 nan 0.000 0.432 171 M N -0.536 119.096 119.600 0.054 0.000 2.086 171 M HA -0.180 4.298 4.480 -0.002 0.000 0.261 171 M C 2.051 178.402 176.300 0.084 0.000 1.067 171 M CA 1.587 56.816 55.300 -0.119 0.000 1.116 171 M CB -1.366 30.828 32.600 -0.676 0.000 1.348 171 M HN 0.293 nan 8.290 nan 0.000 0.407 172 N N 0.487 119.308 118.700 0.203 0.000 2.166 172 N HA -0.149 4.589 4.740 -0.002 0.000 0.186 172 N C 1.672 177.227 175.510 0.075 0.000 1.019 172 N CA 1.034 54.186 53.050 0.171 0.000 0.856 172 N CB -0.329 38.262 38.487 0.173 0.000 0.993 172 N HN 0.441 nan 8.380 nan 0.000 0.426 173 K N 0.095 120.574 120.400 0.132 0.000 2.057 173 K HA -0.133 4.185 4.320 -0.002 0.000 0.207 173 K C 2.000 178.595 176.600 -0.009 0.000 1.049 173 K CA 0.784 57.171 56.287 0.168 0.000 0.931 173 K CB -0.240 32.486 32.500 0.377 0.000 0.714 173 K HN 0.038 nan 8.250 nan 0.000 0.440 174 F N 1.399 121.034 119.950 -0.526 0.000 2.069 174 F HA -0.235 4.291 4.527 -0.002 0.000 0.298 174 F C 1.789 177.218 175.800 -0.618 0.000 1.113 174 F CA 1.519 58.733 58.000 -1.310 0.000 1.214 174 F CB -0.623 37.430 39.000 -1.579 0.000 0.978 174 F HN -0.192 nan 8.300 nan 0.000 0.474 175 V N 0.427 120.042 119.914 -0.499 0.000 2.287 175 V HA -0.294 3.824 4.120 -0.002 0.000 0.248 175 V C 2.412 178.281 176.094 -0.375 0.000 1.053 175 V CA 2.232 64.239 62.300 -0.490 0.000 1.027 175 V CB -0.828 30.891 31.823 -0.173 0.000 0.646 175 V HN 0.349 nan 8.190 nan 0.000 0.447 176 E N 0.611 120.683 120.200 -0.213 0.000 2.077 176 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 176 E C 1.802 178.326 176.600 -0.126 0.000 0.989 176 E CA 1.627 57.953 56.400 -0.123 0.000 0.800 176 E CB -0.411 29.265 29.700 -0.040 0.000 0.746 176 E HN 0.586 nan 8.360 nan 0.000 0.452 177 D N -0.803 119.515 120.400 -0.136 0.000 2.178 177 D HA -0.126 4.512 4.640 -0.002 0.000 0.201 177 D C 1.929 178.190 176.300 -0.066 0.000 0.980 177 D CA 1.964 55.954 54.000 -0.017 0.000 0.842 177 D CB -0.615 40.283 40.800 0.162 0.000 0.948 177 D HN 0.464 nan 8.370 nan 0.000 0.472 178 T N -1.273 113.093 114.554 -0.312 0.000 2.867 178 T HA -0.082 4.267 4.350 -0.002 0.000 0.268 178 T C 1.810 176.442 174.700 -0.113 0.000 1.057 178 T CA 0.850 62.812 62.100 -0.230 0.000 1.136 178 T CB -0.086 68.393 68.868 -0.648 0.000 0.874 178 T HN 0.067 nan 8.240 nan 0.000 0.466 179 K N 1.090 121.390 120.400 -0.166 0.000 2.097 179 K HA 0.055 4.374 4.320 -0.002 0.000 0.205 179 K C 2.370 178.869 176.600 -0.167 0.000 1.050 179 K CA 1.058 57.216 56.287 -0.215 0.000 0.938 179 K CB -0.044 32.355 32.500 -0.169 0.000 0.718 179 K HN 0.380 nan 8.250 nan 0.000 0.442 180 K N -0.332 120.019 120.400 -0.082 0.000 2.432 180 K HA 0.016 4.335 4.320 -0.002 0.000 0.196 180 K C 0.829 177.429 176.600 -0.001 0.000 1.038 180 K CA 0.595 56.861 56.287 -0.036 0.000 0.986 180 K CB 0.323 32.821 32.500 -0.003 0.000 0.782 180 K HN 0.325 nan 8.250 nan 0.000 0.485 181 G N 1.544 110.361 108.800 0.028 0.000 2.176 181 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.252 181 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.252 181 G C 0.463 175.429 174.900 0.110 0.000 1.024 181 G CA 0.409 45.558 45.100 0.082 0.000 0.755 181 G HN 0.320 nan 8.290 nan 0.000 0.507 182 V N -2.387 117.611 119.914 0.141 0.000 3.166 182 V HA 0.380 4.499 4.120 -0.002 0.000 0.332 182 V C 1.820 178.035 176.094 0.201 0.000 1.434 182 V CA 0.905 63.282 62.300 0.128 0.000 1.121 182 V CB -0.440 31.444 31.823 0.102 0.000 1.062 182 V HN 0.651 nan 8.190 nan 0.000 0.489 183 H N 0.820 120.023 119.070 0.221 0.000 2.423 183 H HA -0.146 4.409 4.556 -0.002 0.000 0.297 183 H C 1.831 177.409 175.328 0.417 0.000 1.075 183 H CA 2.106 58.408 56.048 0.424 0.000 1.342 183 H CB 0.039 30.041 29.762 0.401 0.000 1.395 183 H HN 0.541 nan 8.280 nan 0.000 0.530 184 Q N 1.758 121.211 119.800 -0.577 0.000 2.020 184 Q HA -0.152 4.187 4.340 -0.002 0.000 0.202 184 Q C 2.773 178.712 176.000 -0.102 0.000 0.982 184 Q CA 2.740 58.327 55.803 -0.360 0.000 0.838 184 Q CB -0.275 28.275 28.738 -0.313 0.000 0.899 184 Q HN 0.290 nan 8.270 nan 0.000 0.423 185 K N 0.090 120.460 120.400 -0.051 0.000 2.152 185 K HA -0.100 4.219 4.320 -0.002 0.000 0.206 185 K C 1.379 177.973 176.600 -0.010 0.000 1.048 185 K CA 1.519 57.794 56.287 -0.020 0.000 0.933 185 K CB -0.389 32.111 32.500 0.001 0.000 0.721 185 K HN 0.478 nan 8.250 nan 0.000 0.447 186 E N -1.104 119.126 120.200 0.049 0.000 2.489 186 E HA 0.143 4.492 4.350 -0.002 0.000 0.193 186 E C 1.192 177.663 176.600 -0.215 0.000 1.057 186 E CA 0.707 57.116 56.400 0.015 0.000 0.866 186 E CB 0.325 30.163 29.700 0.231 0.000 0.916 186 E HN 0.669 nan 8.360 nan 0.000 0.500 187 G N 0.853 109.561 108.800 -0.154 0.000 2.159 187 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.227 187 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.227 187 G C -0.232 174.557 174.900 -0.185 0.000 0.986 187 G CA -0.122 44.845 45.100 -0.222 0.000 0.651 187 G HN 0.156 nan 8.290 nan 0.000 0.523 188 W N 1.486 122.894 121.300 0.180 0.000 2.303 188 W HA 0.571 5.229 4.660 -0.003 0.000 0.334 188 W C -1.040 175.661 176.519 0.302 0.000 1.197 188 W CA -1.689 55.846 57.345 0.317 0.000 1.262 188 W CB 0.830 30.684 29.460 0.655 0.000 1.153 188 W HN 0.022 nan 8.180 nan 0.000 0.596 189 P HA 0.117 nan 4.420 nan 0.000 0.282 189 P C 0.079 177.673 177.300 0.491 0.000 1.287 189 P CA -0.290 63.023 63.100 0.354 0.000 0.792 189 P CB 1.272 33.097 31.700 0.207 0.000 1.163 190 S N -2.907 112.981 115.700 0.312 0.000 2.557 190 S HA 0.147 4.616 4.470 -0.002 0.000 0.223 190 S C 0.697 175.462 174.600 0.275 0.000 0.969 190 S CA -0.232 58.090 58.200 0.202 0.000 0.927 190 S CB -0.554 62.667 63.200 0.035 0.000 0.806 190 S HN 0.429 nan 8.310 nan 0.000 0.489 191 S N 0.907 116.805 115.700 0.331 0.000 2.498 191 S HA 0.710 5.179 4.470 -0.002 0.000 0.324 191 S C 1.016 175.805 174.600 0.315 0.000 1.071 191 S CA -0.222 58.176 58.200 0.329 0.000 1.113 191 S CB 1.001 64.329 63.200 0.215 0.000 0.976 191 S HN 0.430 nan 8.310 nan 0.000 0.462 192 A N 4.906 127.964 122.820 0.396 0.000 1.873 192 A HA -0.007 4.311 4.320 -0.002 0.000 0.215 192 A C 1.708 179.378 177.584 0.144 0.000 1.186 192 A CA 1.436 53.592 52.037 0.200 0.000 0.616 192 A CB -1.187 17.796 19.000 -0.029 0.000 0.823 192 A HN 1.036 nan 8.150 nan 0.000 0.442 193 Y N 0.914 121.264 120.300 0.083 0.000 2.165 193 Y HA -0.101 4.448 4.550 -0.003 0.000 0.286 193 Y C 2.368 178.274 175.900 0.009 0.000 1.155 193 Y CA 1.603 59.744 58.100 0.068 0.000 1.164 193 Y CB -0.669 37.855 38.460 0.107 0.000 0.978 193 Y HN 0.222 nan 8.280 nan 0.000 0.513 194 G N -0.482 108.394 108.800 0.127 0.000 2.422 194 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.218 194 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.218 194 G C 1.637 176.424 174.900 -0.187 0.000 1.146 194 G CA 1.267 46.351 45.100 -0.025 0.000 0.769 194 G HN 0.382 nan 8.290 nan 0.000 0.547 195 V N 1.774 121.523 119.914 -0.275 0.000 2.427 195 V HA -0.184 3.935 4.120 -0.002 0.000 0.248 195 V C 3.332 179.187 176.094 -0.398 0.000 1.051 195 V CA 2.342 64.366 62.300 -0.460 0.000 1.048 195 V CB -0.880 30.329 31.823 -1.023 0.000 0.666 195 V HN 0.670 nan 8.190 nan 0.000 0.456 196 T N -1.992 112.381 114.554 -0.302 0.000 2.833 196 T HA -0.197 4.152 4.350 -0.002 0.000 0.269 196 T C 1.844 176.396 174.700 -0.247 0.000 1.054 196 T CA 1.031 62.996 62.100 -0.225 0.000 1.135 196 T CB -0.232 68.559 68.868 -0.128 0.000 0.869 196 T HN 0.306 nan 8.240 nan 0.000 0.466 197 K N 0.971 121.168 120.400 -0.338 0.000 2.228 197 K HA 0.276 4.594 4.320 -0.002 0.000 0.202 197 K C 2.281 178.733 176.600 -0.247 0.000 1.051 197 K CA 0.485 56.599 56.287 -0.288 0.000 0.960 197 K CB -0.539 31.762 32.500 -0.330 0.000 0.743 197 K HN 0.463 nan 8.250 nan 0.000 0.458 198 I N 0.875 121.287 120.570 -0.263 0.000 2.151 198 I HA -0.269 3.900 4.170 -0.002 0.000 0.243 198 I C 2.398 178.281 176.117 -0.389 0.000 1.080 198 I CA 1.659 62.775 61.300 -0.306 0.000 1.339 198 I CB -0.781 36.887 38.000 -0.554 0.000 1.039 198 I HN 0.224 nan 8.210 nan 0.000 0.409 199 G N 0.419 108.997 108.800 -0.370 0.000 2.446 199 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.217 199 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.217 199 G C 1.698 176.599 174.900 0.002 0.000 1.168 199 G CA 1.077 46.016 45.100 -0.268 0.000 0.771 199 G HN 0.262 nan 8.290 nan 0.000 0.551 200 V N 0.427 120.315 119.914 -0.043 0.000 2.295 200 V HA -0.184 3.935 4.120 -0.002 0.000 0.246 200 V C 3.044 179.003 176.094 -0.224 0.000 1.049 200 V CA 2.388 64.629 62.300 -0.098 0.000 1.024 200 V CB -0.773 30.987 31.823 -0.106 0.000 0.648 200 V HN 0.511 nan 8.190 nan 0.000 0.447 201 T N -0.591 113.739 114.554 -0.373 0.000 2.746 201 T HA -0.150 4.199 4.350 -0.002 0.000 0.267 201 T C 1.811 176.129 174.700 -0.637 0.000 1.039 201 T CA 1.919 63.645 62.100 -0.624 0.000 1.142 201 T CB -0.127 67.981 68.868 -1.266 0.000 0.866 201 T HN 0.243 nan 8.240 nan 0.000 0.444 202 V N 1.446 121.050 119.914 -0.516 0.000 2.453 202 V HA -0.023 4.095 4.120 -0.002 0.000 0.247 202 V C 2.543 178.498 176.094 -0.232 0.000 1.048 202 V CA 1.436 63.541 62.300 -0.324 0.000 1.049 202 V CB -0.684 31.091 31.823 -0.080 0.000 0.672 202 V HN 0.417 nan 8.190 nan 0.000 0.457 203 L N 0.222 121.327 121.223 -0.196 0.000 2.079 203 L HA -0.164 4.174 4.340 -0.002 0.000 0.210 203 L C 2.522 179.119 176.870 -0.455 0.000 1.081 203 L CA 2.163 56.813 54.840 -0.318 0.000 0.752 203 L CB -0.557 41.346 42.059 -0.260 0.000 0.896 203 L HN 0.284 nan 8.230 nan 0.000 0.433 204 S N -0.552 114.964 115.700 -0.307 0.000 2.356 204 S HA -0.180 4.288 4.470 -0.002 0.000 0.223 204 S C 1.969 176.444 174.600 -0.209 0.000 1.032 204 S CA 1.432 59.500 58.200 -0.220 0.000 1.005 204 S CB -0.326 62.762 63.200 -0.187 0.000 0.867 204 S HN 0.455 nan 8.310 nan 0.000 0.449 205 R N 0.662 121.012 120.500 -0.250 0.000 2.091 205 R HA -0.015 4.323 4.340 -0.002 0.000 0.238 205 R C 2.208 178.429 176.300 -0.132 0.000 1.136 205 R CA 1.456 57.435 56.100 -0.202 0.000 0.959 205 R CB -0.514 29.656 30.300 -0.217 0.000 0.856 205 R HN 0.392 nan 8.270 nan 0.000 0.437 206 I N -0.614 119.877 120.570 -0.131 0.000 2.202 206 I HA -0.280 3.888 4.170 -0.002 0.000 0.242 206 I C 2.014 178.158 176.117 0.044 0.000 1.091 206 I CA 1.539 62.810 61.300 -0.050 0.000 1.368 206 I CB -0.352 37.603 38.000 -0.076 0.000 1.058 206 I HN 0.301 nan 8.210 nan 0.000 0.410 207 H N 0.106 119.142 119.070 -0.056 0.000 2.423 207 H HA -0.066 4.489 4.556 -0.002 0.000 0.297 207 H C 2.356 177.658 175.328 -0.044 0.000 1.075 207 H CA 0.706 56.728 56.048 -0.042 0.000 1.342 207 H CB 0.085 29.817 29.762 -0.050 0.000 1.395 207 H HN 0.375 nan 8.280 nan 0.000 0.530 208 A N 1.340 124.153 122.820 -0.012 0.000 1.902 208 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 208 A C 2.265 179.841 177.584 -0.012 0.000 1.181 208 A CA 1.276 53.182 52.037 -0.218 0.000 0.623 208 A CB -0.343 18.253 19.000 -0.674 0.000 0.818 208 A HN 0.303 nan 8.150 nan 0.000 0.443 209 R N -0.508 119.984 120.500 -0.013 0.000 2.081 209 R HA -0.144 4.195 4.340 -0.002 0.000 0.235 209 R C 2.378 178.729 176.300 0.084 0.000 1.131 209 R CA 1.765 57.894 56.100 0.048 0.000 0.960 209 R CB -0.262 30.055 30.300 0.028 0.000 0.856 209 R HN 0.622 nan 8.270 nan 0.000 0.436 210 K N 0.938 121.389 120.400 0.085 0.000 2.057 210 K HA -0.140 4.178 4.320 -0.002 0.000 0.207 210 K C 1.993 178.636 176.600 0.072 0.000 1.049 210 K CA 1.220 57.552 56.287 0.074 0.000 0.931 210 K CB -0.058 32.486 32.500 0.075 0.000 0.714 210 K HN 0.103 nan 8.250 nan 0.000 0.440 211 L N 0.507 121.792 121.223 0.103 0.000 2.046 211 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 211 L C 2.451 179.375 176.870 0.090 0.000 1.077 211 L CA 1.270 56.168 54.840 0.097 0.000 0.747 211 L CB -0.325 41.827 42.059 0.155 0.000 0.896 211 L HN 0.176 nan 8.230 nan 0.000 0.432 212 S N -0.535 115.260 115.700 0.158 0.000 2.382 212 S HA -0.200 4.268 4.470 -0.002 0.000 0.228 212 S C 1.824 176.456 174.600 0.054 0.000 1.027 212 S CA 1.365 59.624 58.200 0.098 0.000 0.991 212 S CB -0.161 63.130 63.200 0.151 0.000 0.823 212 S HN 0.461 nan 8.310 nan 0.000 0.469 213 E N 0.582 120.816 120.200 0.057 0.000 2.122 213 E HA -0.016 4.333 4.350 -0.002 0.000 0.190 213 E C 2.171 178.787 176.600 0.026 0.000 0.977 213 E CA 0.693 57.116 56.400 0.038 0.000 0.820 213 E CB 0.029 29.753 29.700 0.040 0.000 0.770 213 E HN 0.516 nan 8.360 nan 0.000 0.462 214 Q N -0.367 119.449 119.800 0.026 0.000 2.392 214 Q HA 0.177 4.515 4.340 -0.002 0.000 0.219 214 Q C 0.818 176.822 176.000 0.006 0.000 0.895 214 Q CA 0.215 56.027 55.803 0.014 0.000 0.929 214 Q CB 0.726 29.471 28.738 0.012 0.000 1.077 214 Q HN -0.036 nan 8.270 nan 0.000 0.532 215 R N 0.489 120.992 120.500 0.005 0.000 2.748 215 R HA 0.144 4.483 4.340 -0.002 0.000 0.395 215 R C -0.578 175.712 176.300 -0.017 0.000 1.128 215 R CA -0.180 55.916 56.100 -0.007 0.000 1.042 215 R CB 0.965 31.260 30.300 -0.010 0.000 1.392 215 R HN -0.214 nan 8.270 nan 0.000 0.582 216 K N -0.005 120.389 120.400 -0.011 0.000 2.484 216 K HA 0.155 4.474 4.320 -0.002 0.000 0.280 216 K C 1.091 177.676 176.600 -0.024 0.000 1.013 216 K CA 1.288 57.563 56.287 -0.019 0.000 1.029 216 K CB 0.565 33.061 32.500 -0.007 0.000 0.902 216 K HN 0.731 nan 8.250 nan 0.000 0.481 217 G N 3.116 111.895 108.800 -0.035 0.000 2.254 217 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.225 217 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.225 217 G C 0.573 175.452 174.900 -0.035 0.000 1.003 217 G CA 0.363 45.445 45.100 -0.030 0.000 0.622 217 G HN 0.694 nan 8.290 nan 0.000 0.507 218 D N 1.237 121.613 120.400 -0.040 0.000 2.340 218 D HA 0.178 4.817 4.640 -0.002 0.000 0.220 218 D C 1.353 177.621 176.300 -0.054 0.000 1.039 218 D CA 0.732 54.709 54.000 -0.038 0.000 0.866 218 D CB -0.002 40.779 40.800 -0.030 0.000 0.913 218 D HN 0.390 nan 8.370 nan 0.000 0.523 219 K N -0.159 120.195 120.400 -0.077 0.000 3.160 219 K HA -0.198 4.121 4.320 -0.002 0.000 0.280 219 K C -0.092 176.444 176.600 -0.106 0.000 1.154 219 K CA 0.299 56.529 56.287 -0.094 0.000 0.822 219 K CB -2.245 30.215 32.500 -0.065 0.000 1.239 219 K HN 0.332 nan 8.250 nan 0.000 0.489 220 I N 1.261 121.762 120.570 -0.115 0.000 2.474 220 I HA 0.183 4.352 4.170 -0.002 0.000 0.287 220 I C 0.860 176.893 176.117 -0.140 0.000 1.048 220 I CA -0.467 60.780 61.300 -0.088 0.000 1.383 220 I CB 0.567 38.543 38.000 -0.041 0.000 1.412 220 I HN -0.031 nan 8.210 nan 0.000 0.531 221 L N 7.186 128.385 121.223 -0.040 0.000 2.362 221 L HA 0.624 4.962 4.340 -0.002 0.000 0.275 221 L C -0.827 176.147 176.870 0.173 0.000 0.998 221 L CA -0.595 54.297 54.840 0.086 0.000 0.820 221 L CB 2.018 44.086 42.059 0.015 0.000 1.270 221 L HN 0.477 nan 8.230 nan 0.000 0.415 222 L N 4.260 125.679 121.223 0.328 0.000 2.438 222 L HA 0.608 4.947 4.340 -0.002 0.000 0.270 222 L C -1.373 175.495 176.870 -0.004 0.000 0.972 222 L CA -0.186 54.713 54.840 0.098 0.000 0.831 222 L CB 1.606 43.717 42.059 0.087 0.000 1.273 222 L HN 0.643 nan 8.230 nan 0.000 0.405 223 N N 3.108 121.799 118.700 -0.015 0.000 2.329 223 N HA 0.658 5.397 4.740 -0.002 0.000 0.282 223 N C -1.209 174.289 175.510 -0.020 0.000 1.198 223 N CA -0.555 52.478 53.050 -0.028 0.000 0.790 223 N CB 2.340 40.825 38.487 -0.005 0.000 1.579 223 N HN 0.650 nan 8.380 nan 0.000 0.475 224 A N 0.250 123.067 122.820 -0.004 0.000 2.293 224 A HA 0.765 5.083 4.320 -0.002 0.000 0.302 224 A C 0.202 177.825 177.584 0.065 0.000 1.119 224 A CA -0.414 51.646 52.037 0.039 0.000 0.823 224 A CB 0.245 19.279 19.000 0.056 0.000 1.097 224 A HN 0.863 nan 8.150 nan 0.000 0.491 225 C N -1.180 118.146 119.300 0.043 0.000 3.241 225 C HA 0.800 5.259 4.460 -0.002 0.000 0.312 225 C C -0.644 174.313 174.990 -0.055 0.000 1.350 225 C CA -1.007 57.982 59.018 -0.048 0.000 1.415 225 C CB 0.566 28.295 27.740 -0.018 0.000 1.770 225 C HN 0.894 nan 8.230 nan 0.000 0.466 226 C N 2.951 122.159 119.300 -0.154 0.000 2.319 226 C HA 0.598 5.057 4.460 -0.002 0.000 0.323 226 C C -0.884 174.093 174.990 -0.022 0.000 1.277 226 C CA -0.522 58.453 59.018 -0.073 0.000 1.517 226 C CB 1.332 28.970 27.740 -0.170 0.000 2.206 226 C HN 0.844 nan 8.230 nan 0.000 0.486 227 P HA 0.156 nan 4.420 nan 0.000 0.240 227 P C 0.699 178.036 177.300 0.061 0.000 1.190 227 P CA 1.252 64.379 63.100 0.045 0.000 0.781 227 P CB 0.386 32.124 31.700 0.063 0.000 0.931 228 G N 0.018 108.869 108.800 0.086 0.000 2.728 228 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.294 228 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.294 228 G C -1.669 173.367 174.900 0.226 0.000 1.342 228 G CA -0.534 44.646 45.100 0.133 0.000 0.866 228 G HN 0.208 nan 8.290 nan 0.000 0.534 229 W N 1.029 122.342 121.300 0.021 0.000 2.358 229 W HA 0.619 5.279 4.660 -0.001 0.000 0.307 229 W C -0.098 176.429 176.519 0.013 0.000 1.203 229 W CA -1.056 56.301 57.345 0.021 0.000 1.279 229 W CB 0.637 30.108 29.460 0.018 0.000 1.264 229 W HN 0.607 nan 8.180 nan 0.000 0.474 230 V N 7.612 127.586 119.914 0.100 0.000 2.735 230 V HA 0.429 4.548 4.120 -0.002 0.000 0.310 230 V C 0.148 176.177 176.094 -0.110 0.000 1.061 230 V CA -1.370 60.905 62.300 -0.043 0.000 0.913 230 V CB 2.004 33.846 31.823 0.032 0.000 1.005 230 V HN 0.286 nan 8.190 nan 0.000 0.428 231 R N 2.924 123.328 120.500 -0.159 0.000 2.351 231 R HA 0.429 4.767 4.340 -0.002 0.000 0.321 231 R C 0.208 176.469 176.300 -0.065 0.000 1.182 231 R CA 0.043 56.055 56.100 -0.147 0.000 1.011 231 R CB 0.226 30.434 30.300 -0.154 0.000 1.048 231 R HN 0.968 nan 8.270 nan 0.000 0.490 232 T N -3.015 111.519 114.554 -0.033 0.000 2.778 232 T HA 0.177 4.526 4.350 -0.002 0.000 0.293 232 T C 0.474 175.173 174.700 -0.002 0.000 1.144 232 T CA -0.972 61.122 62.100 -0.009 0.000 1.010 232 T CB 1.523 70.399 68.868 0.014 0.000 1.325 232 T HN 0.134 nan 8.240 nan 0.000 0.515 233 D N -0.068 120.332 120.400 -0.001 0.000 2.263 233 D HA -0.048 4.591 4.640 -0.002 0.000 0.208 233 D C 1.703 178.003 176.300 -0.000 0.000 0.971 233 D CA 0.878 54.876 54.000 -0.004 0.000 0.867 233 D CB -0.183 40.611 40.800 -0.009 0.000 0.929 233 D HN 0.573 nan 8.370 nan 0.000 0.492 234 M N -0.323 119.282 119.600 0.009 0.000 2.229 234 M HA -0.047 4.432 4.480 -0.002 0.000 0.264 234 M C 1.227 177.545 176.300 0.030 0.000 1.063 234 M CA 1.036 56.339 55.300 0.004 0.000 1.114 234 M CB 0.268 32.877 32.600 0.015 0.000 1.387 234 M HN 0.002 nan 8.290 nan 0.000 0.420 235 A N -0.581 122.281 122.820 0.071 0.000 3.411 235 A HA 0.782 5.101 4.320 -0.002 0.000 0.197 235 A C 0.453 178.101 177.584 0.106 0.000 1.630 235 A CA 0.102 52.236 52.037 0.162 0.000 1.807 235 A CB -0.204 18.950 19.000 0.257 0.000 1.519 235 A HN 0.459 nan 8.150 nan 0.000 0.502 236 G N -2.905 105.929 108.800 0.056 0.000 2.441 236 G HA2 0.473 4.432 3.960 -0.002 0.000 0.294 236 G HA3 0.473 4.432 3.960 -0.002 0.000 0.294 236 G C -2.809 172.037 174.900 -0.090 0.000 1.393 236 G CA 0.193 45.299 45.100 0.009 0.000 0.796 236 G HN 0.273 nan 8.290 nan 0.000 0.494 237 P HA 0.006 nan 4.420 nan 0.000 0.233 237 P C 1.095 178.286 177.300 -0.182 0.000 1.167 237 P CA 0.695 63.724 63.100 -0.118 0.000 0.770 237 P CB 0.383 32.043 31.700 -0.067 0.000 0.837 238 K N 0.132 120.418 120.400 -0.191 0.000 2.432 238 K HA 0.110 4.429 4.320 -0.002 0.000 0.196 238 K C 0.856 177.007 176.600 -0.748 0.000 1.038 238 K CA -0.056 56.067 56.287 -0.273 0.000 0.986 238 K CB -0.172 32.301 32.500 -0.046 0.000 0.782 238 K HN 0.013 nan 8.250 nan 0.000 0.485 239 A N 0.416 122.614 122.820 -1.035 0.000 2.466 239 A HA 0.026 4.345 4.320 -0.002 0.000 0.238 239 A C 0.985 177.983 177.584 -0.976 0.000 1.074 239 A CA 0.153 51.032 52.037 -1.929 0.000 0.774 239 A CB 0.359 18.526 19.000 -1.389 0.000 1.015 239 A HN 0.316 nan 8.150 nan 0.000 0.498 240 T N 1.231 115.329 114.554 -0.760 0.000 2.777 240 T HA -0.025 4.324 4.350 -0.002 0.000 0.266 240 T C 0.844 175.435 174.700 -0.181 0.000 1.040 240 T CA 1.460 63.397 62.100 -0.272 0.000 1.141 240 T CB -0.124 68.740 68.868 -0.007 0.000 0.868 240 T HN 0.610 nan 8.240 nan 0.000 0.444 241 K N 1.936 122.237 120.400 -0.166 0.000 2.156 241 K HA 0.466 4.784 4.320 -0.002 0.000 0.254 241 K C 0.119 176.659 176.600 -0.100 0.000 0.950 241 K CA -0.491 55.743 56.287 -0.088 0.000 0.849 241 K CB 1.632 34.114 32.500 -0.030 0.000 1.100 241 K HN 0.230 nan 8.250 nan 0.000 0.434 242 S N 1.226 116.885 115.700 -0.067 0.000 2.600 242 S HA 0.128 4.597 4.470 -0.002 0.000 0.265 242 S C -1.921 172.658 174.600 -0.035 0.000 1.325 242 S CA -1.017 57.150 58.200 -0.055 0.000 1.002 242 S CB 0.735 63.911 63.200 -0.040 0.000 0.921 242 S HN 0.319 nan 8.310 nan 0.000 0.554 243 P HA -0.094 nan 4.420 nan 0.000 0.216 243 P C 1.082 178.381 177.300 -0.001 0.000 1.150 243 P CA 1.338 64.433 63.100 -0.009 0.000 0.843 243 P CB -0.037 31.659 31.700 -0.007 0.000 0.787 244 E N -0.260 119.937 120.200 -0.005 0.000 2.085 244 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 244 E C 1.959 178.560 176.600 0.003 0.000 0.994 244 E CA 1.279 57.679 56.400 0.001 0.000 0.801 244 E CB -0.618 29.081 29.700 -0.001 0.000 0.743 244 E HN 0.416 nan 8.360 nan 0.000 0.453 245 E N -0.306 119.892 120.200 -0.004 0.000 2.072 245 E HA -0.090 4.259 4.350 -0.002 0.000 0.191 245 E C 2.215 178.819 176.600 0.007 0.000 0.985 245 E CA 0.879 57.278 56.400 -0.002 0.000 0.801 245 E CB -0.252 29.442 29.700 -0.011 0.000 0.750 245 E HN 0.367 nan 8.360 nan 0.000 0.452 246 G N 1.128 109.934 108.800 0.009 0.000 2.450 246 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.220 246 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.220 246 G C 1.608 176.524 174.900 0.027 0.000 1.130 246 G CA 0.743 45.858 45.100 0.024 0.000 0.760 246 G HN 0.335 nan 8.290 nan 0.000 0.557 247 A N 0.569 123.402 122.820 0.023 0.000 2.172 247 A HA 0.091 4.410 4.320 -0.002 0.000 0.216 247 A C 2.055 179.660 177.584 0.036 0.000 1.154 247 A CA 1.562 53.615 52.037 0.026 0.000 0.701 247 A CB -0.248 18.765 19.000 0.022 0.000 0.789 247 A HN 0.498 nan 8.150 nan 0.000 0.465 248 E N -0.712 119.507 120.200 0.032 0.000 2.058 248 E HA -0.148 4.200 4.350 -0.002 0.000 0.194 248 E C 1.936 178.581 176.600 0.076 0.000 0.997 248 E CA 1.729 58.154 56.400 0.041 0.000 0.801 248 E CB -0.314 29.395 29.700 0.015 0.000 0.746 248 E HN 0.554 nan 8.360 nan 0.000 0.450 249 T N 1.112 115.704 114.554 0.063 0.000 2.737 249 T HA -0.073 4.275 4.350 -0.002 0.000 0.265 249 T C -1.048 173.737 174.700 0.143 0.000 1.038 249 T CA 1.156 63.326 62.100 0.116 0.000 1.144 249 T CB -0.948 67.954 68.868 0.056 0.000 0.866 249 T HN 0.070 nan 8.240 nan 0.000 0.434 250 P HA -0.025 nan 4.420 nan 0.000 0.215 250 P C 1.650 178.974 177.300 0.041 0.000 1.153 250 P CA 0.619 63.745 63.100 0.045 0.000 0.853 250 P CB -0.210 31.504 31.700 0.024 0.000 0.788 251 V N -1.061 118.889 119.914 0.061 0.000 2.343 251 V HA -0.271 3.848 4.120 -0.002 0.000 0.247 251 V C 2.381 178.527 176.094 0.086 0.000 1.051 251 V CA 1.792 64.127 62.300 0.057 0.000 1.036 251 V CB -1.457 30.403 31.823 0.062 0.000 0.654 251 V HN 0.045 nan 8.190 nan 0.000 0.451 252 Y N 0.799 121.101 120.300 0.004 0.000 2.114 252 Y HA -0.267 4.284 4.550 0.001 0.000 0.282 252 Y C 2.116 178.021 175.900 0.008 0.000 1.165 252 Y CA 1.840 59.944 58.100 0.007 0.000 1.148 252 Y CB -0.420 38.040 38.460 0.001 0.000 0.972 252 Y HN 0.185 nan 8.280 nan 0.000 0.504 253 L N -0.303 120.785 121.223 -0.225 0.000 2.217 253 L HA -0.086 4.253 4.340 -0.002 0.000 0.211 253 L C 2.720 179.472 176.870 -0.196 0.000 1.107 253 L CA 0.881 55.525 54.840 -0.326 0.000 0.783 253 L CB -0.790 41.198 42.059 -0.118 0.000 0.919 253 L HN 0.353 nan 8.230 nan 0.000 0.442 254 A N -0.326 122.430 122.820 -0.107 0.000 2.014 254 A HA 0.001 4.320 4.320 -0.002 0.000 0.218 254 A C 1.861 179.417 177.584 -0.045 0.000 1.163 254 A CA 0.985 52.975 52.037 -0.077 0.000 0.652 254 A CB -0.216 18.742 19.000 -0.070 0.000 0.808 254 A HN 0.409 nan 8.150 nan 0.000 0.449 255 L N 0.084 121.277 121.223 -0.050 0.000 2.910 255 L HA 0.297 4.635 4.340 -0.002 0.000 0.252 255 L C -0.478 176.360 176.870 -0.053 0.000 1.195 255 L CA -0.469 54.374 54.840 0.006 0.000 1.003 255 L CB 0.031 42.124 42.059 0.056 0.000 1.328 255 L HN 0.207 nan 8.230 nan 0.000 0.540 256 L N 1.894 123.031 121.223 -0.144 0.000 2.525 256 L HA 0.047 4.386 4.340 -0.002 0.000 0.278 256 L C -1.827 174.998 176.870 -0.074 0.000 1.218 256 L CA -1.407 53.336 54.840 -0.162 0.000 0.878 256 L CB -0.204 41.728 42.059 -0.212 0.000 1.127 256 L HN -0.130 nan 8.230 nan 0.000 0.492 257 P HA 0.076 nan 4.420 nan 0.000 0.268 257 P C -2.397 174.878 177.300 -0.041 0.000 1.208 257 P CA -0.848 62.233 63.100 -0.031 0.000 0.777 257 P CB -0.096 31.597 31.700 -0.012 0.000 0.875 258 P HA -0.053 nan 4.420 nan 0.000 0.267 258 P C 0.070 177.346 177.300 -0.039 0.000 1.200 258 P CA 0.784 63.854 63.100 -0.049 0.000 0.772 258 P CB 0.100 31.768 31.700 -0.054 0.000 0.855 259 D N -2.098 118.277 120.400 -0.042 0.000 2.978 259 D HA -0.206 4.433 4.640 -0.002 0.000 0.205 259 D C 0.296 176.576 176.300 -0.034 0.000 1.093 259 D CA 1.541 55.519 54.000 -0.036 0.000 1.006 259 D CB -1.644 39.140 40.800 -0.027 0.000 1.116 259 D HN 0.581 nan 8.370 nan 0.000 0.419 260 A N 0.647 123.446 122.820 -0.035 0.000 2.561 260 A HA 0.082 4.401 4.320 -0.002 0.000 0.234 260 A C 1.309 178.872 177.584 -0.034 0.000 1.055 260 A CA 0.644 52.665 52.037 -0.027 0.000 0.756 260 A CB 0.285 19.266 19.000 -0.032 0.000 0.986 260 A HN 0.217 nan 8.150 nan 0.000 0.505 261 E N 1.010 121.199 120.200 -0.018 0.000 2.442 261 E HA 0.252 4.600 4.350 -0.002 0.000 0.195 261 E C 0.886 177.484 176.600 -0.005 0.000 1.030 261 E CA 0.592 56.979 56.400 -0.021 0.000 0.869 261 E CB 0.285 29.983 29.700 -0.003 0.000 0.857 261 E HN 0.865 nan 8.360 nan 0.000 0.505 262 G N 1.547 110.355 108.800 0.013 0.000 2.488 262 G HA2 0.235 4.193 3.960 -0.002 0.000 0.301 262 G HA3 0.235 4.193 3.960 -0.002 0.000 0.301 262 G C -2.909 172.012 174.900 0.035 0.000 1.339 262 G CA -1.003 44.126 45.100 0.049 0.000 0.803 262 G HN -0.192 nan 8.290 nan 0.000 0.482 263 P HA 0.337 nan 4.420 nan 0.000 0.272 263 P C -1.311 176.065 177.300 0.127 0.000 1.223 263 P CA 0.299 63.451 63.100 0.086 0.000 0.784 263 P CB 1.254 33.007 31.700 0.088 0.000 0.923 264 H N -0.419 118.656 119.070 0.009 0.000 2.856 264 H HA 0.451 5.005 4.556 -0.003 0.000 0.355 264 H C 0.794 176.128 175.328 0.011 0.000 1.079 264 H CA 0.540 56.589 56.048 0.001 0.000 1.240 264 H CB 1.067 30.829 29.762 0.000 0.000 1.701 264 H HN 0.711 nan 8.280 nan 0.000 0.527 265 G N 3.448 112.009 108.800 -0.399 0.000 2.160 265 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.251 265 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.251 265 G C -0.100 174.726 174.900 -0.123 0.000 1.008 265 G CA 0.340 45.250 45.100 -0.317 0.000 0.724 265 G HN 0.636 nan 8.290 nan 0.000 0.514 266 Q N -1.243 118.532 119.800 -0.041 0.000 2.180 266 Q HA 0.698 5.037 4.340 -0.002 0.000 0.241 266 Q C -0.590 175.469 176.000 0.098 0.000 0.970 266 Q CA -1.007 54.823 55.803 0.045 0.000 0.919 266 Q CB 1.306 30.089 28.738 0.074 0.000 1.222 266 Q HN 0.383 nan 8.270 nan 0.000 0.482 267 F N 1.250 121.171 119.950 -0.049 0.000 2.347 267 F HA 0.420 4.946 4.527 -0.000 0.000 0.366 267 F C -1.201 174.615 175.800 0.025 0.000 1.107 267 F CA -0.971 56.998 58.000 -0.052 0.000 1.058 267 F CB 0.669 39.638 39.000 -0.053 0.000 1.236 267 F HN 0.112 nan 8.300 nan 0.000 0.456 268 V N 4.752 124.530 119.914 -0.226 0.000 2.495 268 V HA 0.637 4.756 4.120 -0.002 0.000 0.298 268 V C -0.479 175.468 176.094 -0.246 0.000 1.031 268 V CA -0.548 61.663 62.300 -0.148 0.000 0.871 268 V CB 1.760 33.599 31.823 0.027 0.000 0.988 268 V HN 0.792 nan 8.190 nan 0.000 0.432 269 S N 2.560 118.144 115.700 -0.195 0.000 2.547 269 S HA 0.506 4.975 4.470 -0.002 0.000 0.281 269 S C -0.282 174.262 174.600 -0.093 0.000 1.118 269 S CA -0.633 57.470 58.200 -0.162 0.000 0.947 269 S CB 1.701 64.784 63.200 -0.195 0.000 1.053 269 S HN 0.800 nan 8.310 nan 0.000 0.482 270 E N 1.986 122.144 120.200 -0.071 0.000 2.328 270 E HA -0.221 4.128 4.350 -0.002 0.000 0.233 270 E C -0.148 176.372 176.600 -0.133 0.000 1.219 270 E CA 0.883 57.236 56.400 -0.078 0.000 0.717 270 E CB -1.459 28.204 29.700 -0.062 0.000 1.210 270 E HN 0.874 nan 8.360 nan 0.000 0.381 271 K N -4.789 115.517 120.400 -0.157 0.000 3.349 271 K HA -0.282 4.036 4.320 -0.002 0.000 0.310 271 K C 0.701 177.190 176.600 -0.185 0.000 1.267 271 K CA 1.772 57.850 56.287 -0.348 0.000 0.920 271 K CB -1.962 30.080 32.500 -0.764 0.000 1.240 271 K HN 0.544 nan 8.250 nan 0.000 0.453 272 R N 0.935 121.388 120.500 -0.079 0.000 2.637 272 R HA 0.577 4.916 4.340 -0.002 0.000 0.291 272 R C -0.106 176.196 176.300 0.003 0.000 0.963 272 R CA -0.343 55.741 56.100 -0.028 0.000 0.901 272 R CB 1.000 31.277 30.300 -0.037 0.000 1.160 272 R HN 0.053 nan 8.270 nan 0.000 0.457 273 V N 2.020 121.959 119.914 0.040 0.000 2.521 273 V HA 0.476 4.595 4.120 -0.002 0.000 0.286 273 V C 1.063 177.195 176.094 0.064 0.000 1.034 273 V CA 0.221 62.557 62.300 0.060 0.000 1.045 273 V CB 0.811 32.684 31.823 0.083 0.000 0.974 273 V HN 1.063 nan 8.190 nan 0.000 0.480 274 E N 3.198 123.449 120.200 0.086 0.000 2.231 274 E HA 0.631 4.980 4.350 -0.002 0.000 0.277 274 E C 0.194 176.956 176.600 0.269 0.000 0.999 274 E CA -0.193 56.300 56.400 0.155 0.000 0.827 274 E CB 0.970 30.757 29.700 0.145 0.000 1.101 274 E HN 1.034 nan 8.360 nan 0.000 0.393 275 Q N 2.118 122.050 119.800 0.221 0.000 2.304 275 Q HA 0.441 4.779 4.340 -0.002 0.000 0.260 275 Q C -0.075 176.113 176.000 0.313 0.000 0.965 275 Q CA -0.510 55.425 55.803 0.220 0.000 0.898 275 Q CB 0.377 29.189 28.738 0.124 0.000 1.196 275 Q HN 0.798 nan 8.270 nan 0.000 0.402 276 W N 0.000 121.347 121.300 0.079 0.000 2.388 276 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 276 W CA 0.000 57.347 57.345 0.003 0.000 1.226 276 W CB 0.000 29.420 29.460 -0.067 0.000 1.126 276 W HN 0.000 nan 8.180 nan 0.000 0.535