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 3ov7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVEEILEKA LELVIPDEEE VRKGREAEEE LRRRLDELGV EYVFVGSYAR DATA SEQUENCE NTWLKGSLEI DVFLLFPEEF SKEELRERGL EIGKAVLDSY EIRYAEHPYV DATA SEQUENCE HGVVKGVEVD VVPCYKLKEP KNIKSAVDRT PFHHKWLEGR IKGKENEVRL DATA SEQUENCE LKGFLKANGI YGAEYKVRGF SGYLCELLIV FYGSFLETVK NARRWTRRTV DATA SEQUENCE IDVAKGEVRK GEEFFVVDPV DEKRNVAANL SLDNLARFVH LCREFMEAPS DATA SEQUENCE LGFFKPKHPL EIEPERLRKI VEERGTAVFA VKFRKPDIVD DNLYPQLERA DATA SEQUENCE SRKIFEFLER ENFMPLRSAF KASEEFCYLL FECQIKEISR VFRRMGPQFE DATA SEQUENCE DERNVKKFLS RNRAFRPFIE NGRWWAFEMR KFTTPEEGVR SYASTHWHTL DATA SEQUENCE GKNVGESIRE YFEIISGEKL FKEPVTAELC EMMGVKD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 2 K N 0.746 121.127 120.400 -0.031 0.000 2.545 2 K HA 0.281 4.597 4.320 -0.006 0.000 0.269 2 K C 0.966 177.533 176.600 -0.055 0.000 1.071 2 K CA 0.087 56.347 56.287 -0.045 0.000 0.919 2 K CB 0.254 32.732 32.500 -0.037 0.000 1.169 2 K HN 0.471 nan 8.250 nan 0.000 0.493 3 V N 0.797 120.674 119.914 -0.062 0.000 2.244 3 V HA -0.201 3.915 4.120 -0.006 0.000 0.244 3 V C 1.424 177.514 176.094 -0.007 0.000 1.042 3 V CA 1.834 64.094 62.300 -0.067 0.000 1.006 3 V CB -0.303 31.477 31.823 -0.072 0.000 0.641 3 V HN 0.660 nan 8.190 nan 0.000 0.446 4 E N -0.569 119.630 120.200 -0.002 0.000 2.347 4 E HA -0.153 4.193 4.350 -0.006 0.000 0.196 4 E C 1.945 178.555 176.600 0.016 0.000 1.008 4 E CA 0.850 57.261 56.400 0.018 0.000 0.852 4 E CB -0.070 29.631 29.700 0.002 0.000 0.783 4 E HN 0.723 nan 8.360 nan 0.000 0.505 5 E N 0.363 120.565 120.200 0.005 0.000 2.516 5 E HA -0.077 4.269 4.350 -0.006 0.000 0.199 5 E C 1.480 178.087 176.600 0.011 0.000 1.069 5 E CA 0.197 56.597 56.400 0.001 0.000 0.876 5 E CB 0.258 29.954 29.700 -0.006 0.000 0.843 5 E HN 0.227 nan 8.360 nan 0.000 0.530 6 I N -0.028 120.568 120.570 0.043 0.000 3.265 6 I HA -0.083 4.083 4.170 -0.006 0.000 0.282 6 I C 2.025 178.148 176.117 0.011 0.000 1.207 6 I CA 0.633 61.981 61.300 0.080 0.000 1.449 6 I CB -0.597 37.518 38.000 0.191 0.000 1.121 6 I HN 0.133 nan 8.210 nan 0.000 0.442 7 L N 0.545 121.783 121.223 0.025 0.000 2.217 7 L HA -0.082 4.254 4.340 -0.006 0.000 0.211 7 L C 2.466 179.260 176.870 -0.126 0.000 1.107 7 L CA 0.858 55.653 54.840 -0.074 0.000 0.783 7 L CB -0.589 41.492 42.059 0.035 0.000 0.919 7 L HN 0.230 nan 8.230 nan 0.000 0.442 8 E N 1.248 121.406 120.200 -0.071 0.000 2.017 8 E HA -0.221 4.125 4.350 -0.006 0.000 0.193 8 E C 2.061 178.608 176.600 -0.088 0.000 0.997 8 E CA 1.227 57.586 56.400 -0.068 0.000 0.804 8 E CB -0.200 29.477 29.700 -0.039 0.000 0.757 8 E HN 0.495 nan 8.360 nan 0.000 0.448 9 K N 0.852 121.203 120.400 -0.082 0.000 2.026 9 K HA -0.086 4.230 4.320 -0.006 0.000 0.208 9 K C 2.259 178.779 176.600 -0.133 0.000 1.048 9 K CA 1.193 57.433 56.287 -0.079 0.000 0.929 9 K CB -0.253 32.221 32.500 -0.043 0.000 0.713 9 K HN 0.080 nan 8.250 nan 0.000 0.439 10 A N 1.723 124.393 122.820 -0.250 0.000 2.076 10 A HA -0.159 4.157 4.320 -0.006 0.000 0.220 10 A C 1.979 179.396 177.584 -0.279 0.000 1.160 10 A CA 0.994 52.788 52.037 -0.405 0.000 0.653 10 A CB -0.549 17.843 19.000 -1.013 0.000 0.801 10 A HN 0.258 nan 8.150 nan 0.000 0.455 11 L N -0.556 120.539 121.223 -0.213 0.000 2.131 11 L HA -0.156 4.181 4.340 -0.006 0.000 0.210 11 L C 2.039 178.838 176.870 -0.118 0.000 1.092 11 L CA 2.216 56.959 54.840 -0.160 0.000 0.759 11 L CB -0.696 41.287 42.059 -0.127 0.000 0.903 11 L HN 0.368 nan 8.230 nan 0.000 0.435 12 E N -0.565 119.579 120.200 -0.094 0.000 2.208 12 E HA -0.131 4.215 4.350 -0.006 0.000 0.193 12 E C 1.877 178.449 176.600 -0.048 0.000 0.988 12 E CA 0.612 56.976 56.400 -0.060 0.000 0.828 12 E CB 0.019 29.694 29.700 -0.041 0.000 0.763 12 E HN 0.288 nan 8.360 nan 0.000 0.478 13 L N -0.568 120.621 121.223 -0.056 0.000 2.477 13 L HA 0.067 4.403 4.340 -0.006 0.000 0.220 13 L C 2.000 178.850 176.870 -0.033 0.000 1.106 13 L CA 0.747 55.573 54.840 -0.023 0.000 0.851 13 L CB -0.807 41.256 42.059 0.007 0.000 0.994 13 L HN 0.145 nan 8.230 nan 0.000 0.462 14 V N -4.447 115.419 119.914 -0.080 0.000 3.212 14 V HA 0.272 4.388 4.120 -0.006 0.000 0.244 14 V C 1.191 177.194 176.094 -0.153 0.000 1.151 14 V CA -0.061 62.176 62.300 -0.105 0.000 1.119 14 V CB 0.599 32.346 31.823 -0.127 0.000 0.838 14 V HN 0.008 nan 8.190 nan 0.000 0.470 15 I N 3.057 123.536 120.570 -0.152 0.000 2.395 15 I HA 0.383 4.549 4.170 -0.006 0.000 0.289 15 I C -2.394 173.633 176.117 -0.150 0.000 1.023 15 I CA -2.061 59.126 61.300 -0.188 0.000 1.350 15 I CB 1.994 39.899 38.000 -0.157 0.000 1.409 15 I HN 0.184 nan 8.210 nan 0.000 0.507 16 P HA 0.071 nan 4.420 nan 0.000 0.276 16 P C -0.972 176.325 177.300 -0.005 0.000 1.235 16 P CA -0.371 62.690 63.100 -0.065 0.000 0.772 16 P CB 0.377 32.039 31.700 -0.064 0.000 0.871 17 D N 3.156 123.577 120.400 0.036 0.000 2.372 17 D HA -0.029 4.608 4.640 -0.006 0.000 0.243 17 D C 0.955 177.289 176.300 0.057 0.000 1.297 17 D CA -0.236 53.784 54.000 0.033 0.000 0.958 17 D CB 0.777 41.597 40.800 0.033 0.000 1.114 17 D HN 0.304 nan 8.370 nan 0.000 0.496 18 E N 0.242 120.468 120.200 0.043 0.000 2.033 18 E HA -0.265 4.082 4.350 -0.006 0.000 0.199 18 E C 1.750 178.389 176.600 0.065 0.000 1.011 18 E CA 1.587 58.016 56.400 0.048 0.000 0.815 18 E CB -0.338 29.382 29.700 0.033 0.000 0.755 18 E HN 0.576 nan 8.360 nan 0.000 0.451 19 E N 0.953 121.188 120.200 0.059 0.000 2.038 19 E HA -0.212 4.135 4.350 -0.006 0.000 0.195 19 E C 2.051 178.700 176.600 0.082 0.000 1.000 19 E CA 1.664 58.100 56.400 0.059 0.000 0.803 19 E CB -0.123 29.606 29.700 0.049 0.000 0.750 19 E HN 0.300 nan 8.360 nan 0.000 0.448 20 E N -0.677 119.589 120.200 0.110 0.000 2.085 20 E HA -0.189 4.157 4.350 -0.006 0.000 0.194 20 E C 1.965 178.687 176.600 0.203 0.000 0.994 20 E CA 1.595 58.088 56.400 0.156 0.000 0.801 20 E CB 0.089 29.917 29.700 0.212 0.000 0.743 20 E HN 0.179 nan 8.360 nan 0.000 0.453 21 V N 0.792 120.861 119.914 0.258 0.000 2.453 21 V HA -0.184 3.932 4.120 -0.006 0.000 0.247 21 V C 2.344 178.548 176.094 0.184 0.000 1.048 21 V CA 1.705 64.199 62.300 0.323 0.000 1.049 21 V CB -0.501 31.517 31.823 0.326 0.000 0.672 21 V HN 0.219 nan 8.190 nan 0.000 0.457 22 R N 0.116 120.689 120.500 0.121 0.000 2.115 22 R HA -0.116 4.221 4.340 -0.006 0.000 0.230 22 R C 2.346 178.673 176.300 0.045 0.000 1.111 22 R CA 1.088 57.234 56.100 0.076 0.000 0.976 22 R CB -0.226 30.108 30.300 0.058 0.000 0.870 22 R HN 0.418 nan 8.270 nan 0.000 0.445 23 K N 0.010 120.431 120.400 0.035 0.000 2.365 23 K HA -0.049 4.267 4.320 -0.006 0.000 0.199 23 K C 1.756 178.321 176.600 -0.057 0.000 1.045 23 K CA 0.862 57.146 56.287 -0.006 0.000 0.962 23 K CB 0.152 32.649 32.500 -0.004 0.000 0.759 23 K HN 0.222 nan 8.250 nan 0.000 0.469 24 G N 0.766 109.530 108.800 -0.059 0.000 2.439 24 G HA2 -0.155 3.802 3.960 -0.006 0.000 0.212 24 G HA3 -0.155 3.802 3.960 -0.006 0.000 0.212 24 G C 1.367 176.216 174.900 -0.085 0.000 1.199 24 G CA -0.096 44.884 45.100 -0.200 0.000 0.807 24 G HN 0.102 nan 8.290 nan 0.000 0.537 25 R N 1.400 121.946 120.500 0.076 0.000 2.117 25 R HA -0.112 4.224 4.340 -0.006 0.000 0.243 25 R C 2.526 178.840 176.300 0.023 0.000 1.143 25 R CA 1.714 57.870 56.100 0.093 0.000 0.968 25 R CB -0.680 29.673 30.300 0.088 0.000 0.863 25 R HN 0.806 nan 8.270 nan 0.000 0.444 26 E N -0.130 120.073 120.200 0.003 0.000 2.158 26 E HA -0.008 4.338 4.350 -0.006 0.000 0.191 26 E C 1.689 178.275 176.600 -0.024 0.000 0.982 26 E CA 0.944 57.341 56.400 -0.006 0.000 0.823 26 E CB -0.174 29.525 29.700 -0.001 0.000 0.766 26 E HN 0.179 nan 8.360 nan 0.000 0.468 27 A N 1.253 124.039 122.820 -0.056 0.000 2.168 27 A HA -0.127 4.190 4.320 -0.006 0.000 0.215 27 A C 2.029 179.569 177.584 -0.074 0.000 1.152 27 A CA 1.082 53.072 52.037 -0.078 0.000 0.716 27 A CB -0.352 18.572 19.000 -0.127 0.000 0.794 27 A HN 0.383 nan 8.150 nan 0.000 0.465 28 E N -0.008 120.150 120.200 -0.071 0.000 2.102 28 E HA -0.116 4.230 4.350 -0.006 0.000 0.190 28 E C 1.678 178.275 176.600 -0.005 0.000 0.971 28 E CA 0.736 57.104 56.400 -0.053 0.000 0.821 28 E CB -0.015 29.657 29.700 -0.047 0.000 0.777 28 E HN 0.725 nan 8.360 nan 0.000 0.460 29 E N 0.628 120.827 120.200 -0.001 0.000 2.110 29 E HA -0.223 4.123 4.350 -0.006 0.000 0.193 29 E C 1.936 178.555 176.600 0.033 0.000 0.988 29 E CA 1.197 57.609 56.400 0.020 0.000 0.804 29 E CB -0.009 29.699 29.700 0.014 0.000 0.745 29 E HN 0.113 nan 8.360 nan 0.000 0.458 30 E N 0.767 120.978 120.200 0.018 0.000 2.110 30 E HA -0.174 4.172 4.350 -0.006 0.000 0.193 30 E C 1.744 178.356 176.600 0.020 0.000 0.988 30 E CA 0.782 57.190 56.400 0.012 0.000 0.804 30 E CB -0.074 29.624 29.700 -0.004 0.000 0.745 30 E HN 0.092 nan 8.360 nan 0.000 0.458 31 L N 0.542 121.794 121.223 0.048 0.000 2.072 31 L HA 0.007 4.343 4.340 -0.006 0.000 0.205 31 L C 2.333 179.245 176.870 0.070 0.000 1.079 31 L CA 1.526 56.406 54.840 0.067 0.000 0.752 31 L CB -0.495 41.667 42.059 0.172 0.000 0.906 31 L HN 0.078 nan 8.230 nan 0.000 0.436 32 R N -0.903 119.706 120.500 0.180 0.000 2.105 32 R HA -0.154 4.183 4.340 -0.006 0.000 0.239 32 R C 2.304 178.666 176.300 0.105 0.000 1.135 32 R CA 1.257 57.494 56.100 0.228 0.000 0.967 32 R CB -0.366 30.107 30.300 0.288 0.000 0.861 32 R HN 0.347 nan 8.270 nan 0.000 0.442 33 R N 0.360 120.897 120.500 0.063 0.000 2.092 33 R HA -0.078 4.258 4.340 -0.006 0.000 0.231 33 R C 2.371 178.673 176.300 0.004 0.000 1.119 33 R CA 1.403 57.525 56.100 0.036 0.000 0.970 33 R CB -0.099 30.217 30.300 0.027 0.000 0.864 33 R HN 0.194 nan 8.270 nan 0.000 0.440 34 R N 0.218 120.702 120.500 -0.026 0.000 2.062 34 R HA -0.032 4.305 4.340 -0.006 0.000 0.229 34 R C 2.306 178.552 176.300 -0.091 0.000 1.128 34 R CA 1.011 57.079 56.100 -0.054 0.000 0.960 34 R CB -0.417 29.843 30.300 -0.066 0.000 0.855 34 R HN 0.131 nan 8.270 nan 0.000 0.432 35 L N 0.873 121.991 121.223 -0.175 0.000 2.017 35 L HA -0.213 4.123 4.340 -0.006 0.000 0.208 35 L C 1.780 178.575 176.870 -0.125 0.000 1.073 35 L CA 1.290 55.944 54.840 -0.310 0.000 0.745 35 L CB -0.353 41.193 42.059 -0.855 0.000 0.894 35 L HN 0.184 nan 8.230 nan 0.000 0.432 36 D N -0.243 120.162 120.400 0.009 0.000 2.092 36 D HA -0.258 4.378 4.640 -0.006 0.000 0.193 36 D C 1.996 178.329 176.300 0.054 0.000 0.994 36 D CA 1.270 55.339 54.000 0.114 0.000 0.828 36 D CB -0.140 40.738 40.800 0.131 0.000 0.963 36 D HN 0.324 nan 8.370 nan 0.000 0.450 37 E N -0.091 120.122 120.200 0.023 0.000 2.267 37 E HA -0.135 4.212 4.350 -0.006 0.000 0.197 37 E C 2.000 178.604 176.600 0.007 0.000 0.998 37 E CA 0.344 56.752 56.400 0.014 0.000 0.830 37 E CB -0.001 29.701 29.700 0.003 0.000 0.751 37 E HN 0.272 nan 8.360 nan 0.000 0.491 38 L N -0.977 120.242 121.223 -0.006 0.000 2.446 38 L HA 0.125 4.461 4.340 -0.006 0.000 0.219 38 L C 1.140 178.024 176.870 0.023 0.000 1.116 38 L CA 0.437 55.274 54.840 -0.004 0.000 0.844 38 L CB 0.287 42.325 42.059 -0.035 0.000 0.970 38 L HN 0.272 nan 8.230 nan 0.000 0.457 39 G N 1.147 109.973 108.800 0.043 0.000 2.326 39 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.286 39 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.286 39 G C -0.326 174.623 174.900 0.081 0.000 1.096 39 G CA 0.100 45.241 45.100 0.067 0.000 1.003 39 G HN 0.091 nan 8.290 nan 0.000 0.503 40 V N -0.406 119.569 119.914 0.101 0.000 2.581 40 V HA 0.463 4.579 4.120 -0.006 0.000 0.303 40 V C 0.630 176.825 176.094 0.168 0.000 1.041 40 V CA -1.158 61.203 62.300 0.102 0.000 0.907 40 V CB 2.012 33.857 31.823 0.036 0.000 0.994 40 V HN 0.416 nan 8.190 nan 0.000 0.442 41 E N 3.381 123.620 120.200 0.064 0.000 2.265 41 E HA 0.347 4.693 4.350 -0.006 0.000 0.272 41 E C -1.362 175.237 176.600 -0.003 0.000 1.067 41 E CA 0.149 56.548 56.400 -0.001 0.000 0.900 41 E CB 0.547 30.222 29.700 -0.041 0.000 1.017 41 E HN 0.677 nan 8.360 nan 0.000 0.431 42 Y N -0.276 119.942 120.300 -0.136 0.000 2.597 42 Y HA 0.695 5.241 4.550 -0.006 0.000 0.340 42 Y C -1.471 174.345 175.900 -0.140 0.000 1.097 42 Y CA -1.249 56.741 58.100 -0.183 0.000 1.037 42 Y CB 1.350 39.671 38.460 -0.231 0.000 1.305 42 Y HN 0.179 nan 8.280 nan 0.000 0.463 43 V N 3.557 123.387 119.914 -0.140 0.000 2.817 43 V HA 0.493 4.609 4.120 -0.006 0.000 0.303 43 V C -1.649 174.384 176.094 -0.101 0.000 1.151 43 V CA -1.035 61.168 62.300 -0.162 0.000 0.929 43 V CB 1.536 33.280 31.823 -0.132 0.000 1.030 43 V HN 0.734 nan 8.190 nan 0.000 0.427 44 F N 6.192 126.130 119.950 -0.021 0.000 2.495 44 F HA 0.572 5.096 4.527 -0.006 0.000 0.365 44 F C 0.659 176.268 175.800 -0.318 0.000 1.090 44 F CA 0.591 58.564 58.000 -0.046 0.000 1.235 44 F CB 1.367 40.374 39.000 0.013 0.000 1.119 44 F HN 0.535 nan 8.300 nan 0.000 0.562 45 V N 0.066 119.888 119.914 -0.154 0.000 3.105 45 V HA 1.043 5.159 4.120 -0.006 0.000 0.311 45 V C 0.204 176.215 176.094 -0.139 0.000 1.282 45 V CA -0.615 61.428 62.300 -0.428 0.000 1.065 45 V CB 0.891 32.407 31.823 -0.512 0.000 1.136 45 V HN 1.270 nan 8.190 nan 0.000 0.469 46 G N 0.656 109.411 108.800 -0.074 0.000 2.725 46 G HA2 -0.063 3.893 3.960 -0.006 0.000 0.220 46 G HA3 -0.063 3.893 3.960 -0.006 0.000 0.220 46 G C 0.788 175.793 174.900 0.175 0.000 1.357 46 G CA 0.653 45.806 45.100 0.089 0.000 0.866 46 G HN 2.392 nan 8.290 nan 0.000 0.548 47 S N -1.265 114.579 115.700 0.241 0.000 2.374 47 S HA -0.264 4.203 4.470 -0.006 0.000 0.227 47 S C 2.053 176.900 174.600 0.411 0.000 1.037 47 S CA 2.514 60.914 58.200 0.334 0.000 1.024 47 S CB -0.526 62.911 63.200 0.394 0.000 0.861 47 S HN 1.603 nan 8.310 nan 0.000 0.456 48 Y N 2.858 123.248 120.300 0.151 0.000 2.181 48 Y HA 0.107 4.653 4.550 -0.006 0.000 0.288 48 Y C 2.609 178.561 175.900 0.087 0.000 1.146 48 Y CA 0.812 58.894 58.100 -0.030 0.000 1.164 48 Y CB -1.003 37.271 38.460 -0.310 0.000 0.982 48 Y HN 0.336 nan 8.280 nan 0.000 0.515 49 A N 0.205 123.004 122.820 -0.035 0.000 2.121 49 A HA -0.062 4.254 4.320 -0.006 0.000 0.218 49 A C 2.011 179.642 177.584 0.078 0.000 1.154 49 A CA 1.197 53.177 52.037 -0.096 0.000 0.679 49 A CB -0.389 18.544 19.000 -0.112 0.000 0.795 49 A HN 0.527 nan 8.150 nan 0.000 0.458 50 R N -0.673 119.921 120.500 0.157 0.000 2.472 50 R HA 0.117 4.454 4.340 -0.006 0.000 0.279 50 R C -0.392 175.997 176.300 0.149 0.000 0.953 50 R CA -0.048 56.166 56.100 0.189 0.000 1.088 50 R CB 0.153 30.595 30.300 0.237 0.000 1.197 50 R HN 0.461 nan 8.270 nan 0.000 0.536 51 N N 1.492 120.314 118.700 0.203 0.000 2.727 51 N HA -0.139 4.597 4.740 -0.006 0.000 0.249 51 N C -0.133 175.438 175.510 0.102 0.000 1.048 51 N CA 1.763 54.969 53.050 0.261 0.000 0.714 51 N CB -1.151 37.386 38.487 0.084 0.000 0.959 51 N HN 0.411 nan 8.380 nan 0.000 0.544 52 T N -4.025 110.681 114.554 0.254 0.000 3.339 52 T HA 0.312 4.658 4.350 -0.006 0.000 0.292 52 T C 0.194 175.011 174.700 0.194 0.000 1.012 52 T CA -0.826 61.348 62.100 0.122 0.000 0.937 52 T CB -0.560 68.394 68.868 0.143 0.000 1.164 52 T HN 0.414 nan 8.240 nan 0.000 0.509 53 W N 0.998 122.349 121.300 0.085 0.000 2.375 53 W HA 0.782 5.438 4.660 -0.006 0.000 0.336 53 W C -0.624 175.926 176.519 0.052 0.000 1.160 53 W CA -1.887 55.514 57.345 0.094 0.000 1.266 53 W CB 0.556 30.100 29.460 0.140 0.000 1.195 53 W HN 0.023 nan 8.180 nan 0.000 0.599 54 L N 4.203 125.477 121.223 0.084 0.000 2.416 54 L HA 0.174 4.510 4.340 -0.006 0.000 0.272 54 L C 0.925 177.815 176.870 0.035 0.000 1.161 54 L CA -0.206 54.610 54.840 -0.040 0.000 0.845 54 L CB 0.394 42.450 42.059 -0.005 0.000 1.119 54 L HN 0.634 nan 8.230 nan 0.000 0.464 55 K N 3.810 124.165 120.400 -0.075 0.000 2.550 55 K HA 0.140 4.457 4.320 -0.006 0.000 0.280 55 K C 1.016 177.696 176.600 0.134 0.000 0.987 55 K CA 1.114 57.423 56.287 0.037 0.000 1.048 55 K CB -0.017 32.473 32.500 -0.017 0.000 0.879 55 K HN 0.911 nan 8.250 nan 0.000 0.491 56 G N 2.130 111.046 108.800 0.193 0.000 2.454 56 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.225 56 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.225 56 G C -0.152 174.851 174.900 0.172 0.000 1.138 56 G CA 0.310 45.503 45.100 0.155 0.000 0.667 56 G HN 0.914 nan 8.290 nan 0.000 0.512 57 S N 0.797 116.626 115.700 0.214 0.000 2.457 57 S HA 0.710 5.176 4.470 -0.006 0.000 0.216 57 S C -0.450 174.297 174.600 0.244 0.000 1.392 57 S CA -0.388 57.931 58.200 0.199 0.000 1.102 57 S CB 1.702 65.010 63.200 0.181 0.000 1.114 57 S HN 1.300 nan 8.310 nan 0.000 0.484 58 L N 1.657 122.962 121.223 0.136 0.000 2.325 58 L HA 0.769 5.105 4.340 -0.006 0.000 0.279 58 L C -0.358 176.456 176.870 -0.093 0.000 1.054 58 L CA -0.156 54.630 54.840 -0.089 0.000 0.804 58 L CB 1.408 43.262 42.059 -0.341 0.000 1.200 58 L HN 0.735 nan 8.230 nan 0.000 0.436 59 E N 3.744 123.876 120.200 -0.112 0.000 2.294 59 E HA 0.454 4.800 4.350 -0.006 0.000 0.272 59 E C -1.556 175.012 176.600 -0.055 0.000 0.896 59 E CA -0.449 55.925 56.400 -0.044 0.000 0.802 59 E CB 1.031 30.778 29.700 0.078 0.000 1.267 59 E HN 0.604 nan 8.360 nan 0.000 0.406 60 I N 3.610 124.116 120.570 -0.106 0.000 2.441 60 I HA 0.205 4.372 4.170 -0.006 0.000 0.287 60 I C -0.243 175.946 176.117 0.121 0.000 1.049 60 I CA -0.091 61.205 61.300 -0.006 0.000 1.381 60 I CB 0.819 38.764 38.000 -0.093 0.000 1.409 60 I HN 0.363 nan 8.210 nan 0.000 0.523 61 D N 6.553 127.080 120.400 0.212 0.000 2.303 61 D HA 0.409 5.045 4.640 -0.006 0.000 0.236 61 D C -0.690 175.715 176.300 0.176 0.000 1.068 61 D CA -0.170 53.947 54.000 0.193 0.000 0.830 61 D CB 2.109 43.014 40.800 0.175 0.000 1.109 61 D HN 0.108 nan 8.370 nan 0.000 0.496 62 V N 2.263 122.223 119.914 0.077 0.000 2.495 62 V HA 0.439 4.555 4.120 -0.006 0.000 0.298 62 V C -0.564 175.586 176.094 0.094 0.000 1.031 62 V CA -0.871 61.339 62.300 -0.150 0.000 0.871 62 V CB 1.474 33.070 31.823 -0.377 0.000 0.988 62 V HN 0.295 nan 8.190 nan 0.000 0.432 63 F N 4.088 123.900 119.950 -0.231 0.000 2.403 63 F HA 0.579 5.103 4.527 -0.006 0.000 0.355 63 F C 0.083 175.752 175.800 -0.219 0.000 1.119 63 F CA -0.971 56.916 58.000 -0.189 0.000 1.007 63 F CB 1.575 40.481 39.000 -0.157 0.000 1.194 63 F HN 0.293 nan 8.300 nan 0.000 0.443 64 L N 5.437 126.484 121.223 -0.293 0.000 2.418 64 L HA 0.193 4.529 4.340 -0.006 0.000 0.274 64 L C -0.224 176.257 176.870 -0.649 0.000 1.135 64 L CA 0.100 54.650 54.840 -0.483 0.000 0.870 64 L CB 0.107 41.776 42.059 -0.650 0.000 1.154 64 L HN 0.418 nan 8.230 nan 0.000 0.462 65 L N 3.986 124.887 121.223 -0.537 0.000 2.334 65 L HA 0.551 4.887 4.340 -0.006 0.000 0.277 65 L C -0.659 175.826 176.870 -0.641 0.000 1.075 65 L CA -0.336 54.241 54.840 -0.439 0.000 0.804 65 L CB 0.951 42.908 42.059 -0.170 0.000 1.174 65 L HN 0.342 nan 8.230 nan 0.000 0.438 66 F N 0.986 120.837 119.950 -0.164 0.000 2.613 66 F HA 0.519 5.043 4.527 -0.006 0.000 0.310 66 F C -2.200 173.553 175.800 -0.078 0.000 1.085 66 F CA -2.735 55.070 58.000 -0.325 0.000 0.945 66 F CB 1.118 39.685 39.000 -0.723 0.000 1.298 66 F HN 0.212 nan 8.300 nan 0.000 0.455 67 P HA 0.014 nan 4.420 nan 0.000 0.269 67 P C 0.626 178.164 177.300 0.397 0.000 1.211 67 P CA 0.245 63.523 63.100 0.296 0.000 0.781 67 P CB 0.700 32.636 31.700 0.393 0.000 0.877 68 E N 0.532 120.878 120.200 0.243 0.000 2.274 68 E HA -0.190 4.156 4.350 -0.006 0.000 0.194 68 E C 1.073 177.692 176.600 0.033 0.000 0.996 68 E CA 0.730 57.150 56.400 0.033 0.000 0.840 68 E CB 0.057 29.736 29.700 -0.035 0.000 0.772 68 E HN 0.380 nan 8.360 nan 0.000 0.491 69 E N -0.207 120.113 120.200 0.199 0.000 2.265 69 E HA -0.094 4.252 4.350 -0.006 0.000 0.196 69 E C -0.214 176.488 176.600 0.170 0.000 0.996 69 E CA 0.421 56.907 56.400 0.143 0.000 0.832 69 E CB -0.166 29.604 29.700 0.117 0.000 0.756 69 E HN 0.125 nan 8.360 nan 0.000 0.491 70 F N 1.452 121.463 119.950 0.101 0.000 2.572 70 F HA -0.012 4.511 4.527 -0.007 0.000 0.370 70 F C 1.372 177.253 175.800 0.135 0.000 1.103 70 F CA -0.422 57.647 58.000 0.116 0.000 1.286 70 F CB 0.171 39.258 39.000 0.145 0.000 1.105 70 F HN -0.195 nan 8.300 nan 0.000 0.583 71 S N 3.345 119.142 115.700 0.162 0.000 2.596 71 S HA 0.105 4.571 4.470 -0.006 0.000 0.260 71 S C 1.399 176.134 174.600 0.224 0.000 1.336 71 S CA -0.820 57.458 58.200 0.129 0.000 0.993 71 S CB 0.852 64.076 63.200 0.040 0.000 0.923 71 S HN 0.659 nan 8.310 nan 0.000 0.567 72 K N 0.667 121.177 120.400 0.182 0.000 2.020 72 K HA -0.210 4.106 4.320 -0.006 0.000 0.212 72 K C 2.133 178.812 176.600 0.131 0.000 1.050 72 K CA 2.230 58.634 56.287 0.195 0.000 0.929 72 K CB -0.652 31.931 32.500 0.139 0.000 0.714 72 K HN 0.834 nan 8.250 nan 0.000 0.443 73 E N 1.060 121.311 120.200 0.085 0.000 2.031 73 E HA -0.173 4.173 4.350 -0.006 0.000 0.193 73 E C 1.804 178.423 176.600 0.032 0.000 0.994 73 E CA 1.753 58.181 56.400 0.047 0.000 0.800 73 E CB -0.049 29.667 29.700 0.028 0.000 0.752 73 E HN 0.312 nan 8.360 nan 0.000 0.447 74 E N 0.266 120.493 120.200 0.045 0.000 2.058 74 E HA -0.195 4.151 4.350 -0.006 0.000 0.194 74 E C 2.073 178.716 176.600 0.072 0.000 0.997 74 E CA 1.122 57.547 56.400 0.043 0.000 0.801 74 E CB -0.377 29.307 29.700 -0.026 0.000 0.746 74 E HN 0.304 nan 8.360 nan 0.000 0.450 75 L N 1.648 122.918 121.223 0.080 0.000 2.043 75 L HA -0.250 4.086 4.340 -0.006 0.000 0.212 75 L C 2.312 179.094 176.870 -0.145 0.000 1.075 75 L CA 1.968 56.696 54.840 -0.186 0.000 0.752 75 L CB -0.676 41.296 42.059 -0.146 0.000 0.891 75 L HN 0.114 nan 8.230 nan 0.000 0.432 76 R N -0.612 119.841 120.500 -0.078 0.000 2.062 76 R HA -0.137 4.200 4.340 -0.006 0.000 0.229 76 R C 2.104 178.369 176.300 -0.060 0.000 1.128 76 R CA 1.000 57.046 56.100 -0.090 0.000 0.960 76 R CB -0.059 30.209 30.300 -0.053 0.000 0.855 76 R HN 0.352 nan 8.270 nan 0.000 0.432 77 E N 0.726 120.902 120.200 -0.040 0.000 2.023 77 E HA -0.180 4.166 4.350 -0.006 0.000 0.196 77 E C 2.100 178.682 176.600 -0.030 0.000 1.003 77 E CA 1.194 57.577 56.400 -0.029 0.000 0.809 77 E CB -0.202 29.484 29.700 -0.023 0.000 0.755 77 E HN 0.199 nan 8.360 nan 0.000 0.449 78 R N -0.154 120.319 120.500 -0.045 0.000 2.081 78 R HA -0.060 4.277 4.340 -0.006 0.000 0.235 78 R C 2.377 178.721 176.300 0.074 0.000 1.131 78 R CA 1.143 57.242 56.100 -0.002 0.000 0.960 78 R CB -1.296 28.969 30.300 -0.059 0.000 0.856 78 R HN 0.317 nan 8.270 nan 0.000 0.436 79 G N 1.326 110.184 108.800 0.096 0.000 2.476 79 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.218 79 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.218 79 G C 1.330 176.209 174.900 -0.036 0.000 1.164 79 G CA 0.550 45.699 45.100 0.082 0.000 0.768 79 G HN 0.135 nan 8.290 nan 0.000 0.560 80 L N 0.764 121.954 121.223 -0.056 0.000 2.056 80 L HA 0.045 4.382 4.340 -0.006 0.000 0.207 80 L C 2.628 179.440 176.870 -0.098 0.000 1.078 80 L CA 1.789 56.585 54.840 -0.073 0.000 0.749 80 L CB -1.107 40.929 42.059 -0.039 0.000 0.901 80 L HN 0.471 nan 8.230 nan 0.000 0.433 81 E N 0.024 120.183 120.200 -0.069 0.000 2.051 81 E HA -0.230 4.116 4.350 -0.006 0.000 0.192 81 E C 2.359 178.902 176.600 -0.095 0.000 0.991 81 E CA 1.401 57.753 56.400 -0.080 0.000 0.799 81 E CB -0.101 29.574 29.700 -0.042 0.000 0.748 81 E HN 0.453 nan 8.360 nan 0.000 0.449 82 I N 1.023 121.557 120.570 -0.060 0.000 2.226 82 I HA -0.180 3.986 4.170 -0.006 0.000 0.245 82 I C 2.555 178.597 176.117 -0.126 0.000 1.100 82 I CA 1.201 62.458 61.300 -0.072 0.000 1.374 82 I CB -0.549 37.433 38.000 -0.031 0.000 1.057 82 I HN 0.251 nan 8.210 nan 0.000 0.413 83 G N 0.928 109.647 108.800 -0.136 0.000 2.545 83 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.217 83 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.217 83 G C 1.676 176.435 174.900 -0.236 0.000 1.218 83 G CA 0.908 45.910 45.100 -0.163 0.000 0.787 83 G HN 0.298 nan 8.290 nan 0.000 0.571 84 K N 0.702 120.888 120.400 -0.358 0.000 2.089 84 K HA -0.125 4.191 4.320 -0.006 0.000 0.210 84 K C 2.929 179.308 176.600 -0.368 0.000 1.048 84 K CA 1.213 57.120 56.287 -0.634 0.000 0.926 84 K CB -0.328 31.768 32.500 -0.674 0.000 0.714 84 K HN 0.298 nan 8.250 nan 0.000 0.448 85 A N 0.885 123.568 122.820 -0.227 0.000 1.902 85 A HA -0.132 4.184 4.320 -0.006 0.000 0.217 85 A C 2.382 179.893 177.584 -0.121 0.000 1.181 85 A CA 1.569 53.521 52.037 -0.142 0.000 0.623 85 A CB -0.531 18.406 19.000 -0.106 0.000 0.818 85 A HN 0.104 nan 8.150 nan 0.000 0.443 86 V N -0.230 119.603 119.914 -0.135 0.000 2.488 86 V HA 0.012 4.129 4.120 -0.006 0.000 0.246 86 V C 1.379 177.418 176.094 -0.091 0.000 1.046 86 V CA 0.741 62.971 62.300 -0.117 0.000 1.053 86 V CB -0.582 31.152 31.823 -0.149 0.000 0.679 86 V HN 0.423 nan 8.190 nan 0.000 0.458 87 L N -0.325 120.844 121.223 -0.091 0.000 2.479 87 L HA 0.242 4.579 4.340 -0.006 0.000 0.249 87 L C 0.997 177.865 176.870 -0.005 0.000 1.178 87 L CA -0.230 54.584 54.840 -0.043 0.000 0.811 87 L CB 0.182 42.233 42.059 -0.015 0.000 1.187 87 L HN 0.127 nan 8.230 nan 0.000 0.480 88 D N -0.684 119.729 120.400 0.023 0.000 2.230 88 D HA 0.038 4.674 4.640 -0.006 0.000 0.274 88 D C 0.326 176.693 176.300 0.111 0.000 1.222 88 D CA 0.455 54.482 54.000 0.044 0.000 0.943 88 D CB -0.262 40.549 40.800 0.019 0.000 0.920 88 D HN 0.559 nan 8.370 nan 0.000 0.300 89 S N -0.268 115.482 115.700 0.082 0.000 2.565 89 S HA 0.470 4.936 4.470 -0.006 0.000 0.276 89 S C -0.527 174.152 174.600 0.131 0.000 1.326 89 S CA -0.688 57.563 58.200 0.084 0.000 1.045 89 S CB 0.292 63.499 63.200 0.012 0.000 0.918 89 S HN 0.405 nan 8.310 nan 0.000 0.505 90 Y N -1.102 119.195 120.300 -0.006 0.000 2.644 90 Y HA 0.832 5.378 4.550 -0.007 0.000 0.338 90 Y C -0.864 175.052 175.900 0.026 0.000 1.119 90 Y CA -1.209 56.890 58.100 -0.002 0.000 1.060 90 Y CB 1.357 39.805 38.460 -0.019 0.000 1.294 90 Y HN 0.762 nan 8.280 nan 0.000 0.472 91 E N 1.379 121.644 120.200 0.108 0.000 2.321 91 E HA 0.602 4.949 4.350 -0.006 0.000 0.278 91 E C -2.262 174.387 176.600 0.082 0.000 0.902 91 E CA -0.752 55.656 56.400 0.013 0.000 0.758 91 E CB 2.281 32.024 29.700 0.071 0.000 1.213 91 E HN 0.704 nan 8.360 nan 0.000 0.426 92 I N 3.520 124.103 120.570 0.021 0.000 2.418 92 I HA 0.515 4.681 4.170 -0.006 0.000 0.287 92 I C -0.712 175.360 176.117 -0.074 0.000 1.008 92 I CA -0.406 60.890 61.300 -0.006 0.000 1.104 92 I CB 1.579 39.626 38.000 0.080 0.000 1.264 92 I HN 0.286 nan 8.210 nan 0.000 0.438 93 R N 6.346 126.778 120.500 -0.113 0.000 2.879 93 R HA 0.296 4.632 4.340 -0.006 0.000 0.291 93 R C -2.001 174.265 176.300 -0.057 0.000 1.246 93 R CA -0.697 55.319 56.100 -0.139 0.000 1.083 93 R CB 1.555 31.808 30.300 -0.078 0.000 1.274 93 R HN 0.668 nan 8.270 nan 0.000 0.393 94 Y N -0.994 119.265 120.300 -0.068 0.000 2.638 94 Y HA 0.783 5.329 4.550 -0.007 0.000 0.339 94 Y C 0.248 176.193 175.900 0.075 0.000 1.084 94 Y CA -0.776 57.354 58.100 0.050 0.000 1.068 94 Y CB 1.214 39.704 38.460 0.051 0.000 1.294 94 Y HN 0.268 nan 8.280 nan 0.000 0.480 95 A N -0.327 122.682 122.820 0.315 0.000 1.973 95 A HA 0.145 4.461 4.320 -0.006 0.000 0.210 95 A C 1.505 179.247 177.584 0.263 0.000 1.200 95 A CA 1.258 53.415 52.037 0.200 0.000 0.707 95 A CB -0.069 19.043 19.000 0.186 0.000 0.862 95 A HN 0.836 nan 8.150 nan 0.000 0.461 96 E N -1.423 119.010 120.200 0.388 0.000 3.863 96 E HA 0.041 4.387 4.350 -0.006 0.000 0.197 96 E C -0.341 176.467 176.600 0.347 0.000 1.299 96 E CA -0.352 56.255 56.400 0.345 0.000 1.522 96 E CB -0.148 29.691 29.700 0.231 0.000 1.732 96 E HN 0.510 nan 8.360 nan 0.000 0.560 97 H N 3.933 123.078 119.070 0.123 0.000 2.878 97 H HA 0.204 4.756 4.556 -0.007 0.000 0.290 97 H C -2.106 172.985 175.328 -0.395 0.000 1.065 97 H CA -1.599 54.407 56.048 -0.071 0.000 1.477 97 H CB 0.941 30.686 29.762 -0.027 0.000 1.484 97 H HN 0.046 nan 8.280 nan 0.000 0.504 98 P HA 0.029 nan 4.420 nan 0.000 0.270 98 P C -1.177 175.684 177.300 -0.732 0.000 1.242 98 P CA 0.431 62.583 63.100 -1.579 0.000 0.768 98 P CB -0.029 31.097 31.700 -0.956 0.000 0.820 99 Y N 1.825 121.781 120.300 -0.574 0.000 2.790 99 Y HA 0.795 5.341 4.550 -0.007 0.000 0.323 99 Y C -1.220 174.633 175.900 -0.078 0.000 1.230 99 Y CA -1.611 56.334 58.100 -0.259 0.000 1.121 99 Y CB 1.130 39.503 38.460 -0.144 0.000 1.328 99 Y HN 0.206 nan 8.280 nan 0.000 0.514 100 V N 1.202 121.133 119.914 0.028 0.000 2.524 100 V HA 0.401 4.517 4.120 -0.006 0.000 0.297 100 V C -1.785 174.421 176.094 0.187 0.000 1.035 100 V CA -0.323 61.984 62.300 0.011 0.000 0.867 100 V CB 1.001 32.826 31.823 0.003 0.000 1.004 100 V HN 1.049 nan 8.190 nan 0.000 0.426 101 H N 4.917 124.053 119.070 0.110 0.000 2.487 101 H HA 0.859 5.412 4.556 -0.006 0.000 0.333 101 H C 0.236 175.644 175.328 0.133 0.000 1.114 101 H CA 0.928 57.086 56.048 0.183 0.000 1.310 101 H CB 1.803 31.694 29.762 0.214 0.000 1.462 101 H HN 1.063 nan 8.280 nan 0.000 0.516 102 G N 1.962 110.498 108.800 -0.441 0.000 2.650 102 G HA2 0.475 4.431 3.960 -0.006 0.000 0.310 102 G HA3 0.475 4.431 3.960 -0.006 0.000 0.310 102 G C -1.805 172.941 174.900 -0.256 0.000 1.270 102 G CA -0.360 44.618 45.100 -0.203 0.000 0.810 102 G HN 0.651 nan 8.290 nan 0.000 0.493 103 V N -0.491 119.363 119.914 -0.099 0.000 2.760 103 V HA 0.762 4.879 4.120 -0.006 0.000 0.309 103 V C -0.897 175.167 176.094 -0.051 0.000 1.077 103 V CA -0.774 61.482 62.300 -0.073 0.000 0.910 103 V CB 1.541 33.347 31.823 -0.028 0.000 1.008 103 V HN 0.836 nan 8.190 nan 0.000 0.424 104 V N 4.487 124.365 119.914 -0.059 0.000 2.686 104 V HA 0.539 4.655 4.120 -0.006 0.000 0.306 104 V C 0.614 176.680 176.094 -0.047 0.000 1.065 104 V CA -0.369 61.903 62.300 -0.047 0.000 0.894 104 V CB 1.690 33.483 31.823 -0.050 0.000 1.004 104 V HN 0.908 nan 8.190 nan 0.000 0.424 105 K N 3.999 124.380 120.400 -0.032 0.000 3.557 105 K HA -0.281 4.035 4.320 -0.006 0.000 0.292 105 K C 1.009 177.594 176.600 -0.024 0.000 1.167 105 K CA 1.743 58.014 56.287 -0.027 0.000 1.048 105 K CB -1.145 31.336 32.500 -0.032 0.000 1.368 105 K HN 1.580 nan 8.250 nan 0.000 0.425 106 G N -0.690 108.092 108.800 -0.030 0.000 3.254 106 G HA2 -0.006 3.950 3.960 -0.006 0.000 0.219 106 G HA3 -0.006 3.950 3.960 -0.006 0.000 0.219 106 G C -0.181 174.701 174.900 -0.030 0.000 0.964 106 G CA -0.080 45.007 45.100 -0.022 0.000 0.823 106 G HN 0.526 nan 8.290 nan 0.000 0.579 107 V N -1.215 118.665 119.914 -0.058 0.000 2.732 107 V HA 0.804 4.920 4.120 -0.006 0.000 0.310 107 V C 0.012 176.051 176.094 -0.092 0.000 1.053 107 V CA -1.307 60.946 62.300 -0.078 0.000 0.957 107 V CB 1.868 33.610 31.823 -0.135 0.000 1.018 107 V HN 0.203 nan 8.190 nan 0.000 0.452 108 E N 1.448 121.601 120.200 -0.078 0.000 2.373 108 E HA 0.517 4.863 4.350 -0.006 0.000 0.267 108 E C -0.990 175.523 176.600 -0.144 0.000 1.032 108 E CA -0.227 56.111 56.400 -0.105 0.000 0.889 108 E CB 1.769 31.489 29.700 0.035 0.000 0.984 108 E HN 0.642 nan 8.360 nan 0.000 0.425 109 V N 2.129 121.904 119.914 -0.232 0.000 2.925 109 V HA 0.322 4.439 4.120 -0.006 0.000 0.311 109 V C -0.781 175.255 176.094 -0.097 0.000 1.104 109 V CA -1.049 61.171 62.300 -0.133 0.000 0.954 109 V CB 2.401 34.163 31.823 -0.102 0.000 1.022 109 V HN 0.559 nan 8.190 nan 0.000 0.427 110 D N 1.304 121.718 120.400 0.024 0.000 2.505 110 D HA 0.594 5.230 4.640 -0.006 0.000 0.249 110 D C -1.166 175.162 176.300 0.047 0.000 1.082 110 D CA -0.081 53.983 54.000 0.106 0.000 0.839 110 D CB 2.268 43.141 40.800 0.122 0.000 1.317 110 D HN 0.491 nan 8.370 nan 0.000 0.497 111 V N 3.465 123.399 119.914 0.035 0.000 2.443 111 V HA 0.564 4.681 4.120 -0.006 0.000 0.293 111 V C -1.339 174.679 176.094 -0.127 0.000 1.021 111 V CA -0.386 61.868 62.300 -0.077 0.000 0.848 111 V CB 1.385 33.136 31.823 -0.119 0.000 0.998 111 V HN 0.283 nan 8.190 nan 0.000 0.424 112 V N 9.156 128.868 119.914 -0.338 0.000 2.448 112 V HA 0.591 4.707 4.120 -0.006 0.000 0.295 112 V C -2.217 173.503 176.094 -0.623 0.000 1.025 112 V CA -1.819 60.174 62.300 -0.511 0.000 0.859 112 V CB 1.804 33.122 31.823 -0.843 0.000 0.988 112 V HN 0.796 nan 8.190 nan 0.000 0.431 113 P HA 0.447 nan 4.420 nan 0.000 0.274 113 P C -0.608 176.546 177.300 -0.243 0.000 1.237 113 P CA -0.087 62.824 63.100 -0.316 0.000 0.793 113 P CB 1.337 32.997 31.700 -0.065 0.000 0.977 114 C N 0.238 119.374 119.300 -0.273 0.000 3.275 114 C HA 0.549 5.006 4.460 -0.006 0.000 0.340 114 C C -1.451 173.424 174.990 -0.193 0.000 1.366 114 C CA -0.996 57.921 59.018 -0.168 0.000 1.227 114 C CB 0.084 27.829 27.740 0.008 0.000 1.512 114 C HN 0.515 nan 8.230 nan 0.000 0.461 115 Y N 0.944 121.311 120.300 0.112 0.000 2.323 115 Y HA 0.503 5.049 4.550 -0.007 0.000 0.331 115 Y C 0.852 176.817 175.900 0.108 0.000 1.092 115 Y CA -0.337 57.829 58.100 0.110 0.000 1.150 115 Y CB 1.046 39.573 38.460 0.112 0.000 1.200 115 Y HN 0.730 nan 8.280 nan 0.000 0.472 116 K N 4.748 125.306 120.400 0.264 0.000 2.294 116 K HA 0.140 4.457 4.320 -0.006 0.000 0.288 116 K C -1.016 175.720 176.600 0.226 0.000 1.072 116 K CA -0.118 56.298 56.287 0.215 0.000 0.960 116 K CB -0.072 32.513 32.500 0.142 0.000 1.043 116 K HN 0.580 nan 8.250 nan 0.000 0.455 117 L N 4.353 125.737 121.223 0.268 0.000 2.360 117 L HA 0.186 4.523 4.340 -0.006 0.000 0.271 117 L C 1.267 178.217 176.870 0.133 0.000 1.057 117 L CA -0.142 54.772 54.840 0.124 0.000 0.803 117 L CB 1.663 43.706 42.059 -0.028 0.000 1.207 117 L HN 0.665 nan 8.230 nan 0.000 0.445 118 K N 0.934 121.351 120.400 0.029 0.000 2.062 118 K HA 0.064 4.381 4.320 -0.006 0.000 0.205 118 K C 0.212 176.750 176.600 -0.102 0.000 1.051 118 K CA 0.932 57.241 56.287 0.036 0.000 0.941 118 K CB 0.194 32.704 32.500 0.017 0.000 0.719 118 K HN 0.458 nan 8.250 nan 0.000 0.440 119 E N 0.016 120.059 120.200 -0.262 0.000 2.356 119 E HA 0.236 4.582 4.350 -0.006 0.000 0.275 119 E C -2.694 173.614 176.600 -0.486 0.000 0.904 119 E CA -2.580 53.576 56.400 -0.407 0.000 0.757 119 E CB 2.289 31.872 29.700 -0.195 0.000 1.232 119 E HN -0.134 nan 8.360 nan 0.000 0.442 120 P HA 0.109 nan 4.420 nan 0.000 0.231 120 P C -1.303 175.876 177.300 -0.202 0.000 1.756 120 P CA 0.384 63.254 63.100 -0.384 0.000 0.990 120 P CB -0.162 31.318 31.700 -0.367 0.000 1.973 121 K N 1.231 121.533 120.400 -0.163 0.000 2.468 121 K HA 0.298 4.615 4.320 -0.006 0.000 0.252 121 K C -0.173 176.381 176.600 -0.077 0.000 0.932 121 K CA -0.901 55.328 56.287 -0.098 0.000 0.794 121 K CB 1.260 33.709 32.500 -0.084 0.000 1.241 121 K HN -0.189 nan 8.250 nan 0.000 0.428 122 N N 1.673 120.343 118.700 -0.051 0.000 2.725 122 N HA -0.193 4.543 4.740 -0.006 0.000 0.251 122 N C -0.799 174.687 175.510 -0.040 0.000 1.031 122 N CA 0.537 53.564 53.050 -0.038 0.000 0.720 122 N CB -1.127 37.339 38.487 -0.036 0.000 0.930 122 N HN 0.554 nan 8.380 nan 0.000 0.543 123 I N 0.727 121.273 120.570 -0.040 0.000 2.742 123 I HA -0.156 4.011 4.170 -0.006 0.000 0.287 123 I C 1.775 177.897 176.117 0.008 0.000 1.186 123 I CA 0.603 61.886 61.300 -0.029 0.000 1.417 123 I CB 0.498 38.476 38.000 -0.037 0.000 1.377 123 I HN 0.194 nan 8.210 nan 0.000 0.556 124 K N 4.358 124.777 120.400 0.032 0.000 1.967 124 K HA -0.088 4.228 4.320 -0.006 0.000 0.212 124 K C 1.258 177.958 176.600 0.168 0.000 1.044 124 K CA 1.019 57.334 56.287 0.047 0.000 0.942 124 K CB 0.067 32.498 32.500 -0.114 0.000 0.726 124 K HN 0.685 nan 8.250 nan 0.000 0.440 125 S N -1.141 114.743 115.700 0.306 0.000 2.655 125 S HA 0.299 4.765 4.470 -0.006 0.000 0.265 125 S C 1.057 175.655 174.600 -0.004 0.000 1.240 125 S CA -0.040 58.282 58.200 0.205 0.000 0.986 125 S CB 1.412 64.706 63.200 0.157 0.000 0.985 125 S HN 0.365 nan 8.310 nan 0.000 0.562 126 A N 0.900 123.624 122.820 -0.161 0.000 1.898 126 A HA 0.039 4.355 4.320 -0.006 0.000 0.216 126 A C 1.792 179.258 177.584 -0.197 0.000 1.181 126 A CA 1.757 53.694 52.037 -0.165 0.000 0.620 126 A CB -1.038 17.886 19.000 -0.126 0.000 0.819 126 A HN 1.542 nan 8.150 nan 0.000 0.442 127 V N -3.500 116.205 119.914 -0.348 0.000 3.271 127 V HA 0.190 4.306 4.120 -0.006 0.000 0.327 127 V C 0.484 176.591 176.094 0.022 0.000 1.389 127 V CA 0.489 62.711 62.300 -0.130 0.000 1.156 127 V CB -0.217 31.562 31.823 -0.073 0.000 1.103 127 V HN 0.223 nan 8.190 nan 0.000 0.453 128 D N 1.670 122.063 120.400 -0.012 0.000 2.265 128 D HA -0.128 4.509 4.640 -0.006 0.000 0.208 128 D C 2.153 178.467 176.300 0.024 0.000 0.977 128 D CA 1.204 55.246 54.000 0.069 0.000 0.871 128 D CB -0.027 40.818 40.800 0.075 0.000 0.925 128 D HN 0.512 nan 8.370 nan 0.000 0.485 129 R N -0.080 120.336 120.500 -0.140 0.000 2.189 129 R HA -0.015 4.321 4.340 -0.006 0.000 0.218 129 R C 2.091 177.972 176.300 -0.699 0.000 1.074 129 R CA 0.852 56.712 56.100 -0.401 0.000 0.991 129 R CB -0.131 29.839 30.300 -0.551 0.000 0.883 129 R HN 0.118 nan 8.270 nan 0.000 0.457 130 T N 1.654 115.923 114.554 -0.475 0.000 2.684 130 T HA -0.107 4.240 4.350 -0.006 0.000 0.267 130 T C -1.078 173.386 174.700 -0.394 0.000 1.036 130 T CA 1.421 63.250 62.100 -0.452 0.000 1.148 130 T CB -0.946 67.571 68.868 -0.586 0.000 0.863 130 T HN 0.271 nan 8.240 nan 0.000 0.436 131 P HA -0.048 nan 4.420 nan 0.000 0.216 131 P C 1.090 178.260 177.300 -0.216 0.000 1.153 131 P CA 1.189 64.112 63.100 -0.295 0.000 0.848 131 P CB -0.310 31.212 31.700 -0.297 0.000 0.787 132 F N -0.905 118.968 119.950 -0.128 0.000 2.502 132 F HA -0.052 4.472 4.527 -0.006 0.000 0.298 132 F C 2.539 178.367 175.800 0.047 0.000 1.111 132 F CA 1.003 58.973 58.000 -0.050 0.000 1.445 132 F CB -0.962 37.984 39.000 -0.090 0.000 1.081 132 F HN 0.087 nan 8.300 nan 0.000 0.558 133 H N -2.522 116.626 119.070 0.131 0.000 2.307 133 H HA -0.173 4.379 4.556 -0.006 0.000 0.303 133 H C 2.058 177.556 175.328 0.285 0.000 1.073 133 H CA 1.420 57.554 56.048 0.144 0.000 1.338 133 H CB -0.187 29.439 29.762 -0.227 0.000 1.389 133 H HN 0.140 nan 8.280 nan 0.000 0.503 134 H N 1.359 120.544 119.070 0.192 0.000 2.352 134 H HA -0.128 4.424 4.556 -0.006 0.000 0.299 134 H C 2.213 177.605 175.328 0.106 0.000 1.097 134 H CA 1.804 57.923 56.048 0.118 0.000 1.311 134 H CB 0.059 29.816 29.762 -0.007 0.000 1.377 134 H HN 0.145 nan 8.280 nan 0.000 0.504 135 K N -1.226 119.199 120.400 0.043 0.000 2.209 135 K HA -0.175 4.141 4.320 -0.006 0.000 0.204 135 K C 1.731 178.388 176.600 0.096 0.000 1.048 135 K CA 1.421 57.698 56.287 -0.017 0.000 0.940 135 K CB -0.253 32.223 32.500 -0.041 0.000 0.729 135 K HN 0.467 nan 8.250 nan 0.000 0.451 136 W N -0.063 121.263 121.300 0.043 0.000 2.762 136 W HA 0.090 4.747 4.660 -0.006 0.000 0.265 136 W C 1.222 177.774 176.519 0.055 0.000 1.263 136 W CA -0.082 57.306 57.345 0.073 0.000 1.411 136 W CB 0.299 29.848 29.460 0.147 0.000 1.065 136 W HN 0.013 nan 8.180 nan 0.000 0.609 137 L N 0.690 122.000 121.223 0.145 0.000 2.556 137 L HA 0.136 4.472 4.340 -0.006 0.000 0.226 137 L C 2.355 179.168 176.870 -0.094 0.000 1.089 137 L CA 1.208 56.069 54.840 0.034 0.000 0.864 137 L CB -0.676 41.584 42.059 0.335 0.000 1.067 137 L HN 0.050 nan 8.230 nan 0.000 0.477 138 E N -0.030 120.072 120.200 -0.163 0.000 2.031 138 E HA -0.186 4.161 4.350 -0.006 0.000 0.193 138 E C 1.602 178.098 176.600 -0.173 0.000 0.994 138 E CA 1.468 57.742 56.400 -0.210 0.000 0.800 138 E CB -0.291 29.172 29.700 -0.395 0.000 0.752 138 E HN 0.447 nan 8.360 nan 0.000 0.447 139 G N 0.020 108.695 108.800 -0.208 0.000 3.088 139 G HA2 -0.019 3.937 3.960 -0.006 0.000 0.212 139 G HA3 -0.019 3.937 3.960 -0.006 0.000 0.212 139 G C 1.371 176.137 174.900 -0.223 0.000 1.173 139 G CA -0.276 44.712 45.100 -0.188 0.000 0.779 139 G HN 0.127 nan 8.290 nan 0.000 0.540 140 R N -1.043 119.289 120.500 -0.281 0.000 2.476 140 R HA 0.360 4.696 4.340 -0.006 0.000 0.276 140 R C 1.049 177.239 176.300 -0.184 0.000 0.941 140 R CA -0.152 55.768 56.100 -0.300 0.000 1.088 140 R CB 0.370 30.337 30.300 -0.555 0.000 1.216 140 R HN 0.334 nan 8.270 nan 0.000 0.533 141 I N 0.385 120.876 120.570 -0.131 0.000 4.288 141 I HA 0.052 4.219 4.170 -0.006 0.000 0.331 141 I C -0.188 175.897 176.117 -0.054 0.000 1.322 141 I CA 0.094 61.353 61.300 -0.067 0.000 1.149 141 I CB 0.605 38.589 38.000 -0.026 0.000 1.112 141 I HN -0.223 nan 8.210 nan 0.000 0.403 142 K N 2.062 122.420 120.400 -0.070 0.000 2.036 142 K HA 0.126 4.442 4.320 -0.006 0.000 0.246 142 K C 0.991 177.562 176.600 -0.049 0.000 1.189 142 K CA 1.010 57.262 56.287 -0.058 0.000 1.255 142 K CB -0.961 31.498 32.500 -0.067 0.000 0.909 142 K HN 0.535 nan 8.250 nan 0.000 0.382 143 G N 2.120 110.895 108.800 -0.041 0.000 2.380 143 G HA2 -0.179 3.777 3.960 -0.006 0.000 0.197 143 G HA3 -0.179 3.777 3.960 -0.006 0.000 0.197 143 G C 0.609 175.490 174.900 -0.032 0.000 1.001 143 G CA -0.525 44.552 45.100 -0.037 0.000 0.668 143 G HN 0.368 nan 8.290 nan 0.000 0.483 144 K N 1.426 121.809 120.400 -0.028 0.000 2.440 144 K HA 0.182 4.498 4.320 -0.006 0.000 0.206 144 K C 1.811 178.403 176.600 -0.013 0.000 1.025 144 K CA 0.538 56.816 56.287 -0.015 0.000 1.135 144 K CB 0.621 33.119 32.500 -0.003 0.000 0.856 144 K HN 0.728 nan 8.250 nan 0.000 0.502 145 E N -0.231 119.953 120.200 -0.027 0.000 2.478 145 E HA -0.128 4.218 4.350 -0.006 0.000 0.198 145 E C 0.472 177.036 176.600 -0.060 0.000 1.046 145 E CA 0.815 57.196 56.400 -0.032 0.000 0.870 145 E CB 0.016 29.696 29.700 -0.035 0.000 0.818 145 E HN 0.003 nan 8.360 nan 0.000 0.527 146 N N 0.559 119.222 118.700 -0.062 0.000 2.353 146 N HA -0.015 4.722 4.740 -0.006 0.000 0.185 146 N C 1.166 176.635 175.510 -0.067 0.000 1.098 146 N CA 0.240 53.240 53.050 -0.083 0.000 0.872 146 N CB 0.321 38.759 38.487 -0.082 0.000 0.970 146 N HN 0.154 nan 8.380 nan 0.000 0.467 147 E N -0.212 119.974 120.200 -0.024 0.000 2.170 147 E HA -0.021 4.325 4.350 -0.006 0.000 0.191 147 E C 1.954 178.559 176.600 0.009 0.000 0.981 147 E CA 0.495 56.907 56.400 0.022 0.000 0.830 147 E CB -0.010 29.731 29.700 0.068 0.000 0.775 147 E HN 0.279 nan 8.360 nan 0.000 0.470 148 V N -0.330 119.580 119.914 -0.006 0.000 2.358 148 V HA -0.121 3.995 4.120 -0.006 0.000 0.246 148 V C 2.322 178.360 176.094 -0.094 0.000 1.047 148 V CA 1.229 63.520 62.300 -0.016 0.000 1.035 148 V CB -0.693 31.139 31.823 0.016 0.000 0.658 148 V HN 0.032 nan 8.190 nan 0.000 0.452 149 R N 0.160 120.589 120.500 -0.118 0.000 2.105 149 R HA -0.043 4.293 4.340 -0.006 0.000 0.239 149 R C 2.368 178.548 176.300 -0.200 0.000 1.135 149 R CA 1.943 57.946 56.100 -0.162 0.000 0.967 149 R CB -0.577 29.616 30.300 -0.178 0.000 0.861 149 R HN 0.484 nan 8.270 nan 0.000 0.442 150 L N 0.195 121.259 121.223 -0.265 0.000 2.093 150 L HA -0.187 4.150 4.340 -0.006 0.000 0.208 150 L C 2.347 178.819 176.870 -0.664 0.000 1.085 150 L CA 0.617 55.177 54.840 -0.466 0.000 0.755 150 L CB -0.326 41.364 42.059 -0.615 0.000 0.904 150 L HN 0.172 nan 8.230 nan 0.000 0.435 151 L N -0.315 120.601 121.223 -0.513 0.000 2.109 151 L HA -0.151 4.185 4.340 -0.006 0.000 0.207 151 L C 2.440 179.211 176.870 -0.164 0.000 1.086 151 L CA 1.723 56.389 54.840 -0.291 0.000 0.760 151 L CB -0.470 41.583 42.059 -0.010 0.000 0.910 151 L HN 0.077 nan 8.230 nan 0.000 0.437 152 K N -0.711 119.558 120.400 -0.218 0.000 2.026 152 K HA -0.083 4.233 4.320 -0.006 0.000 0.208 152 K C 1.998 178.434 176.600 -0.274 0.000 1.048 152 K CA 1.265 57.331 56.287 -0.368 0.000 0.929 152 K CB -0.746 31.505 32.500 -0.414 0.000 0.713 152 K HN 0.516 nan 8.250 nan 0.000 0.439 153 G N 1.061 109.790 108.800 -0.118 0.000 2.440 153 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.218 153 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.218 153 G C 1.356 176.251 174.900 -0.008 0.000 1.154 153 G CA 0.548 45.659 45.100 0.019 0.000 0.767 153 G HN 0.206 nan 8.290 nan 0.000 0.552 154 F N 1.220 120.987 119.950 -0.306 0.000 2.065 154 F HA -0.094 4.429 4.527 -0.006 0.000 0.298 154 F C 2.496 178.109 175.800 -0.312 0.000 1.112 154 F CA 1.606 59.219 58.000 -0.645 0.000 1.212 154 F CB -0.286 38.342 39.000 -0.620 0.000 0.975 154 F HN 0.060 nan 8.300 nan 0.000 0.476 155 L N -0.312 120.857 121.223 -0.090 0.000 2.156 155 L HA -0.153 4.183 4.340 -0.006 0.000 0.208 155 L C 2.424 179.275 176.870 -0.033 0.000 1.095 155 L CA 1.226 56.018 54.840 -0.081 0.000 0.770 155 L CB -0.596 41.451 42.059 -0.019 0.000 0.914 155 L HN 0.066 nan 8.230 nan 0.000 0.439 156 K N 0.129 120.495 120.400 -0.056 0.000 2.305 156 K HA 0.002 4.318 4.320 -0.006 0.000 0.199 156 K C 1.989 178.569 176.600 -0.034 0.000 1.047 156 K CA 0.803 57.100 56.287 0.016 0.000 0.976 156 K CB 0.131 32.621 32.500 -0.015 0.000 0.765 156 K HN 0.256 nan 8.250 nan 0.000 0.474 157 A N 0.859 123.617 122.820 -0.103 0.000 2.119 157 A HA -0.009 4.307 4.320 -0.006 0.000 0.216 157 A C 1.272 178.762 177.584 -0.157 0.000 1.152 157 A CA 0.785 52.749 52.037 -0.121 0.000 0.708 157 A CB -0.039 18.882 19.000 -0.132 0.000 0.805 157 A HN 0.237 nan 8.150 nan 0.000 0.460 158 N N -0.485 118.109 118.700 -0.177 0.000 2.235 158 N HA 0.118 4.854 4.740 -0.006 0.000 0.209 158 N C 1.039 176.511 175.510 -0.062 0.000 1.122 158 N CA 0.747 53.706 53.050 -0.151 0.000 0.845 158 N CB 0.487 38.844 38.487 -0.218 0.000 1.004 158 N HN 0.503 nan 8.380 nan 0.000 0.499 159 G N 2.154 110.933 108.800 -0.034 0.000 2.269 159 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.277 159 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.277 159 G C 0.566 175.487 174.900 0.035 0.000 1.008 159 G CA 0.864 45.963 45.100 -0.001 0.000 0.774 159 G HN 0.577 nan 8.290 nan 0.000 0.511 160 I N -3.384 117.233 120.570 0.078 0.000 3.654 160 I HA 0.624 4.790 4.170 -0.006 0.000 0.337 160 I C -0.044 176.228 176.117 0.259 0.000 1.568 160 I CA -1.296 60.093 61.300 0.150 0.000 1.115 160 I CB 0.312 38.429 38.000 0.196 0.000 1.300 160 I HN 0.046 nan 8.210 nan 0.000 0.471 161 Y N 1.937 122.280 120.300 0.072 0.000 2.335 161 Y HA 0.770 5.317 4.550 -0.006 0.000 0.338 161 Y C 0.133 176.073 175.900 0.066 0.000 0.977 161 Y CA -0.634 57.521 58.100 0.091 0.000 1.114 161 Y CB 1.430 39.919 38.460 0.049 0.000 1.182 161 Y HN 0.389 nan 8.280 nan 0.000 0.463 162 G N 3.649 112.118 108.800 -0.552 0.000 3.313 162 G HA2 0.286 4.243 3.960 -0.006 0.000 0.659 162 G HA3 0.286 4.243 3.960 -0.006 0.000 0.659 162 G C -0.049 174.696 174.900 -0.260 0.000 1.286 162 G CA -0.304 44.507 45.100 -0.481 0.000 1.077 162 G HN 1.249 nan 8.290 nan 0.000 0.551 163 A N 1.567 124.237 122.820 -0.251 0.000 2.206 163 A HA 0.332 4.648 4.320 -0.006 0.000 0.211 163 A C 1.332 178.770 177.584 -0.244 0.000 1.158 163 A CA 1.592 53.498 52.037 -0.218 0.000 0.761 163 A CB -0.169 18.716 19.000 -0.191 0.000 0.801 163 A HN 1.149 nan 8.150 nan 0.000 0.473 164 E N -0.355 119.725 120.200 -0.202 0.000 2.383 164 E HA 0.008 4.355 4.350 -0.006 0.000 0.264 164 E C -0.263 176.263 176.600 -0.123 0.000 1.050 164 E CA -0.424 55.864 56.400 -0.187 0.000 0.896 164 E CB 0.202 29.853 29.700 -0.082 0.000 0.982 164 E HN 0.517 nan 8.360 nan 0.000 0.424 165 Y N 1.124 121.431 120.300 0.013 0.000 2.556 165 Y HA -0.168 4.378 4.550 -0.006 0.000 0.290 165 Y C 2.459 178.350 175.900 -0.016 0.000 1.149 165 Y CA 1.182 59.301 58.100 0.031 0.000 1.329 165 Y CB -0.028 38.488 38.460 0.093 0.000 0.975 165 Y HN 0.517 nan 8.280 nan 0.000 0.561 166 K N -0.259 120.141 120.400 -0.001 0.000 2.296 166 K HA -0.049 4.267 4.320 -0.006 0.000 0.200 166 K C 1.197 177.682 176.600 -0.191 0.000 1.048 166 K CA 0.984 57.057 56.287 -0.357 0.000 0.966 166 K CB 0.264 32.464 32.500 -0.499 0.000 0.754 166 K HN 0.186 nan 8.250 nan 0.000 0.466 167 V N -0.241 119.620 119.914 -0.089 0.000 3.359 167 V HA 0.098 4.214 4.120 -0.006 0.000 0.245 167 V C 0.349 176.419 176.094 -0.039 0.000 1.247 167 V CA -0.283 61.977 62.300 -0.068 0.000 1.145 167 V CB 0.016 31.794 31.823 -0.077 0.000 0.906 167 V HN 0.233 nan 8.190 nan 0.000 0.464 168 R N 0.959 121.436 120.500 -0.038 0.000 3.387 168 R HA -0.188 4.148 4.340 -0.006 0.000 0.254 168 R C 0.638 176.881 176.300 -0.096 0.000 1.006 168 R CA 0.646 56.717 56.100 -0.048 0.000 0.677 168 R CB -1.836 28.475 30.300 0.019 0.000 1.063 168 R HN 0.645 nan 8.270 nan 0.000 0.453 169 G N -0.259 108.481 108.800 -0.101 0.000 3.008 169 G HA2 0.584 4.541 3.960 -0.006 0.000 0.181 169 G HA3 0.584 4.541 3.960 -0.006 0.000 0.181 169 G C -0.611 174.198 174.900 -0.152 0.000 1.309 169 G CA -0.823 44.244 45.100 -0.054 0.000 1.009 169 G HN 0.067 nan 8.290 nan 0.000 0.584 170 F N 0.994 120.892 119.950 -0.088 0.000 2.438 170 F HA 0.445 4.968 4.527 -0.006 0.000 0.356 170 F C 1.211 176.952 175.800 -0.098 0.000 1.099 170 F CA -0.373 57.592 58.000 -0.059 0.000 1.185 170 F CB 1.541 40.536 39.000 -0.007 0.000 1.115 170 F HN 0.223 nan 8.300 nan 0.000 0.526 171 S N 2.516 118.235 115.700 0.031 0.000 2.562 171 S HA 0.239 4.705 4.470 -0.006 0.000 0.281 171 S C 1.508 176.219 174.600 0.185 0.000 1.333 171 S CA -0.096 58.106 58.200 0.004 0.000 1.052 171 S CB 0.936 64.147 63.200 0.020 0.000 0.884 171 S HN 0.885 nan 8.310 nan 0.000 0.506 172 G N 3.232 112.154 108.800 0.202 0.000 2.476 172 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.218 172 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.218 172 G C 1.140 176.227 174.900 0.311 0.000 1.164 172 G CA 1.208 46.561 45.100 0.421 0.000 0.768 172 G HN 0.880 nan 8.290 nan 0.000 0.560 173 Y N 0.943 121.309 120.300 0.110 0.000 2.114 173 Y HA -0.108 4.438 4.550 -0.006 0.000 0.282 173 Y C 2.573 178.519 175.900 0.076 0.000 1.165 173 Y CA 1.678 59.806 58.100 0.046 0.000 1.148 173 Y CB -0.476 37.925 38.460 -0.098 0.000 0.972 173 Y HN 0.148 nan 8.280 nan 0.000 0.504 174 L N -0.982 120.287 121.223 0.076 0.000 2.042 174 L HA -0.333 4.003 4.340 -0.006 0.000 0.210 174 L C 2.384 179.321 176.870 0.110 0.000 1.076 174 L CA 1.954 56.822 54.840 0.045 0.000 0.749 174 L CB -0.649 41.487 42.059 0.129 0.000 0.893 174 L HN 0.454 nan 8.230 nan 0.000 0.432 175 C N -0.167 119.242 119.300 0.182 0.000 2.429 175 C HA -0.138 4.319 4.460 -0.006 0.000 0.277 175 C C 2.486 177.546 174.990 0.116 0.000 1.262 175 C CA 0.592 59.712 59.018 0.171 0.000 1.733 175 C CB -0.959 26.886 27.740 0.174 0.000 2.010 175 C HN 0.548 nan 8.230 nan 0.000 0.483 176 E N 0.832 121.073 120.200 0.069 0.000 2.085 176 E HA -0.180 4.167 4.350 -0.006 0.000 0.194 176 E C 2.035 178.645 176.600 0.016 0.000 0.994 176 E CA 1.030 57.453 56.400 0.037 0.000 0.801 176 E CB -0.311 29.409 29.700 0.033 0.000 0.743 176 E HN 0.657 nan 8.360 nan 0.000 0.453 177 L N 0.674 121.850 121.223 -0.079 0.000 2.275 177 L HA -0.133 4.204 4.340 -0.006 0.000 0.215 177 L C 2.291 179.254 176.870 0.155 0.000 1.119 177 L CA 0.534 55.369 54.840 -0.010 0.000 0.790 177 L CB -0.159 41.802 42.059 -0.163 0.000 0.919 177 L HN 0.165 nan 8.230 nan 0.000 0.443 178 L N -0.989 120.359 121.223 0.208 0.000 2.341 178 L HA -0.106 4.231 4.340 -0.006 0.000 0.214 178 L C 2.233 179.350 176.870 0.410 0.000 1.115 178 L CA 0.174 55.242 54.840 0.380 0.000 0.820 178 L CB -0.053 42.261 42.059 0.425 0.000 0.944 178 L HN 0.213 nan 8.230 nan 0.000 0.452 179 I N -0.635 120.090 120.570 0.259 0.000 2.400 179 I HA -0.121 4.046 4.170 -0.006 0.000 0.248 179 I C 2.466 178.690 176.117 0.178 0.000 1.109 179 I CA 1.102 62.529 61.300 0.212 0.000 1.425 179 I CB -0.888 37.190 38.000 0.131 0.000 1.094 179 I HN 0.008 nan 8.210 nan 0.000 0.425 180 V N 0.374 120.378 119.914 0.151 0.000 2.626 180 V HA -0.251 3.865 4.120 -0.006 0.000 0.252 180 V C 2.321 178.495 176.094 0.134 0.000 1.067 180 V CA 1.451 63.815 62.300 0.107 0.000 1.081 180 V CB -0.973 30.906 31.823 0.093 0.000 0.686 180 V HN 0.252 nan 8.190 nan 0.000 0.468 181 F N -0.416 119.549 119.950 0.025 0.000 2.187 181 F HA -0.051 4.473 4.527 -0.006 0.000 0.295 181 F C 2.116 177.799 175.800 -0.195 0.000 1.091 181 F CA 1.540 59.469 58.000 -0.119 0.000 1.308 181 F CB 0.034 38.892 39.000 -0.237 0.000 1.030 181 F HN 0.101 nan 8.300 nan 0.000 0.487 182 Y N -0.648 119.821 120.300 0.282 0.000 2.441 182 Y HA 0.317 4.863 4.550 -0.006 0.000 0.288 182 Y C 2.115 178.048 175.900 0.056 0.000 1.118 182 Y CA 0.613 58.818 58.100 0.175 0.000 1.215 182 Y CB 0.073 38.673 38.460 0.233 0.000 1.118 182 Y HN 0.174 nan 8.280 nan 0.000 0.547 183 G N -0.284 108.638 108.800 0.203 0.000 2.279 183 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.223 183 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.223 183 G C 0.216 175.171 174.900 0.092 0.000 1.015 183 G CA 0.220 45.381 45.100 0.101 0.000 0.621 183 G HN 0.715 nan 8.290 nan 0.000 0.506 184 S N -1.107 114.661 115.700 0.114 0.000 2.537 184 S HA 0.616 5.082 4.470 -0.006 0.000 0.271 184 S C 0.420 175.067 174.600 0.079 0.000 1.148 184 S CA 0.367 58.617 58.200 0.084 0.000 0.868 184 S CB 1.331 64.552 63.200 0.036 0.000 1.115 184 S HN 1.376 nan 8.310 nan 0.000 0.461 185 F N 2.321 122.241 119.950 -0.050 0.000 2.120 185 F HA -0.103 4.420 4.527 -0.006 0.000 0.300 185 F C 1.658 177.345 175.800 -0.190 0.000 1.095 185 F CA 1.910 59.838 58.000 -0.120 0.000 1.249 185 F CB -0.149 38.771 39.000 -0.133 0.000 0.995 185 F HN 0.621 nan 8.300 nan 0.000 0.480 186 L N 1.059 122.020 121.223 -0.435 0.000 1.994 186 L HA -0.194 4.142 4.340 -0.006 0.000 0.208 186 L C 2.368 178.986 176.870 -0.419 0.000 1.071 186 L CA 2.305 56.836 54.840 -0.516 0.000 0.745 186 L CB -1.017 40.916 42.059 -0.210 0.000 0.892 186 L HN 0.239 nan 8.230 nan 0.000 0.431 187 E N -1.138 118.910 120.200 -0.254 0.000 2.110 187 E HA -0.183 4.163 4.350 -0.006 0.000 0.193 187 E C 1.962 178.310 176.600 -0.420 0.000 0.988 187 E CA 1.803 58.071 56.400 -0.220 0.000 0.804 187 E CB -0.241 29.428 29.700 -0.052 0.000 0.745 187 E HN 0.570 nan 8.360 nan 0.000 0.458 188 T N -0.400 113.882 114.554 -0.454 0.000 2.684 188 T HA -0.148 4.198 4.350 -0.006 0.000 0.267 188 T C 1.919 176.192 174.700 -0.712 0.000 1.036 188 T CA 1.404 63.096 62.100 -0.681 0.000 1.148 188 T CB -0.434 68.296 68.868 -0.229 0.000 0.863 188 T HN 0.011 nan 8.240 nan 0.000 0.436 189 V N 1.410 120.906 119.914 -0.698 0.000 2.343 189 V HA -0.182 3.935 4.120 -0.006 0.000 0.247 189 V C 2.540 178.284 176.094 -0.584 0.000 1.051 189 V CA 1.525 63.383 62.300 -0.736 0.000 1.036 189 V CB -0.520 30.749 31.823 -0.924 0.000 0.654 189 V HN 0.460 nan 8.190 nan 0.000 0.451 190 K N 0.170 120.282 120.400 -0.480 0.000 1.991 190 K HA -0.192 4.124 4.320 -0.006 0.000 0.212 190 K C 2.070 178.459 176.600 -0.352 0.000 1.049 190 K CA 1.882 57.962 56.287 -0.345 0.000 0.932 190 K CB -0.335 32.017 32.500 -0.247 0.000 0.717 190 K HN 0.505 nan 8.250 nan 0.000 0.441 191 N N 0.557 118.997 118.700 -0.432 0.000 2.188 191 N HA -0.131 4.606 4.740 -0.006 0.000 0.184 191 N C 1.877 177.046 175.510 -0.567 0.000 1.018 191 N CA 0.986 53.817 53.050 -0.365 0.000 0.858 191 N CB -0.159 38.166 38.487 -0.270 0.000 0.989 191 N HN 0.176 nan 8.380 nan 0.000 0.426 192 A N 2.441 124.694 122.820 -0.946 0.000 1.940 192 A HA -0.257 4.060 4.320 -0.006 0.000 0.221 192 A C 2.187 179.433 177.584 -0.563 0.000 1.190 192 A CA 1.592 52.876 52.037 -1.256 0.000 0.647 192 A CB -0.748 17.565 19.000 -1.146 0.000 0.821 192 A HN 0.323 nan 8.150 nan 0.000 0.457 193 R N -0.451 119.819 120.500 -0.384 0.000 2.119 193 R HA -0.202 4.135 4.340 -0.006 0.000 0.246 193 R C 1.697 177.981 176.300 -0.027 0.000 1.146 193 R CA 1.823 57.819 56.100 -0.173 0.000 0.962 193 R CB -0.375 29.830 30.300 -0.159 0.000 0.863 193 R HN 0.802 nan 8.270 nan 0.000 0.442 194 R N -0.542 119.957 120.500 -0.002 0.000 2.702 194 R HA 0.105 4.442 4.340 -0.006 0.000 0.314 194 R C -0.762 175.718 176.300 0.299 0.000 1.152 194 R CA -0.473 55.699 56.100 0.121 0.000 1.097 194 R CB 0.100 30.456 30.300 0.093 0.000 1.343 194 R HN -0.010 nan 8.270 nan 0.000 0.575 195 W N 2.420 123.798 121.300 0.130 0.000 2.261 195 W HA 0.244 4.901 4.660 -0.006 0.000 0.323 195 W C 0.490 177.127 176.519 0.197 0.000 1.243 195 W CA -0.369 57.100 57.345 0.207 0.000 1.210 195 W CB 1.415 31.070 29.460 0.324 0.000 1.149 195 W HN 0.156 nan 8.180 nan 0.000 0.562 196 T N -0.557 114.226 114.554 0.381 0.000 2.916 196 T HA 0.386 4.732 4.350 -0.006 0.000 0.292 196 T C 0.989 175.853 174.700 0.274 0.000 1.064 196 T CA -1.027 61.232 62.100 0.266 0.000 1.011 196 T CB 1.785 70.758 68.868 0.175 0.000 1.152 196 T HN 0.530 nan 8.240 nan 0.000 0.510 197 R N 0.163 120.791 120.500 0.214 0.000 2.355 197 R HA -0.034 4.303 4.340 -0.006 0.000 0.219 197 R C 1.013 177.416 176.300 0.172 0.000 1.107 197 R CA 0.538 56.762 56.100 0.207 0.000 1.021 197 R CB -0.228 30.149 30.300 0.129 0.000 0.852 197 R HN 0.335 nan 8.270 nan 0.000 0.475 198 R N 0.704 121.276 120.500 0.120 0.000 2.300 198 R HA 0.121 4.457 4.340 -0.006 0.000 0.199 198 R C 0.076 176.368 176.300 -0.013 0.000 0.920 198 R CA 0.284 56.417 56.100 0.056 0.000 1.046 198 R CB -0.022 30.308 30.300 0.050 0.000 0.984 198 R HN 0.112 nan 8.270 nan 0.000 0.493 199 T N 1.499 116.017 114.554 -0.060 0.000 2.916 199 T HA 0.205 4.552 4.350 -0.006 0.000 0.303 199 T C 0.150 174.583 174.700 -0.446 0.000 1.025 199 T CA 0.115 62.056 62.100 -0.265 0.000 1.142 199 T CB 1.625 70.232 68.868 -0.435 0.000 0.947 199 T HN -0.211 nan 8.240 nan 0.000 0.544 200 V N 5.088 124.804 119.914 -0.330 0.000 2.380 200 V HA 0.366 4.482 4.120 -0.006 0.000 0.286 200 V C -0.023 175.900 176.094 -0.285 0.000 1.015 200 V CA -0.725 61.396 62.300 -0.298 0.000 0.834 200 V CB 1.143 32.850 31.823 -0.192 0.000 1.009 200 V HN 0.796 nan 8.190 nan 0.000 0.428 201 I N 3.648 123.985 120.570 -0.389 0.000 2.325 201 I HA 0.315 4.481 4.170 -0.006 0.000 0.291 201 I C -0.199 175.792 176.117 -0.209 0.000 1.019 201 I CA -0.061 61.007 61.300 -0.387 0.000 1.302 201 I CB 1.309 38.934 38.000 -0.626 0.000 1.401 201 I HN 0.589 nan 8.210 nan 0.000 0.485 202 D N 5.815 126.172 120.400 -0.073 0.000 2.473 202 D HA 0.246 4.882 4.640 -0.006 0.000 0.226 202 D C 0.789 177.182 176.300 0.156 0.000 1.089 202 D CA -0.413 53.603 54.000 0.027 0.000 0.883 202 D CB 1.270 42.087 40.800 0.028 0.000 1.029 202 D HN 0.258 nan 8.370 nan 0.000 0.517 203 V N 3.750 123.734 119.914 0.117 0.000 2.343 203 V HA -0.205 3.911 4.120 -0.006 0.000 0.247 203 V C 2.545 178.736 176.094 0.161 0.000 1.051 203 V CA 1.825 64.263 62.300 0.230 0.000 1.036 203 V CB -0.951 30.944 31.823 0.121 0.000 0.654 203 V HN 0.683 nan 8.190 nan 0.000 0.451 204 A N 0.343 123.185 122.820 0.037 0.000 1.896 204 A HA -0.323 3.993 4.320 -0.006 0.000 0.220 204 A C 2.220 179.849 177.584 0.074 0.000 1.206 204 A CA 2.715 54.758 52.037 0.010 0.000 0.647 204 A CB -0.402 18.579 19.000 -0.032 0.000 0.828 204 A HN 0.600 nan 8.150 nan 0.000 0.455 205 K N -2.434 118.012 120.400 0.075 0.000 2.374 205 K HA 0.359 4.675 4.320 -0.006 0.000 0.202 205 K C 0.631 177.268 176.600 0.061 0.000 1.040 205 K CA 0.471 56.796 56.287 0.062 0.000 1.085 205 K CB 0.583 33.106 32.500 0.039 0.000 0.873 205 K HN 0.747 nan 8.250 nan 0.000 0.539 206 G N 2.777 111.645 108.800 0.115 0.000 2.353 206 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.294 206 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.294 206 G C -0.626 174.321 174.900 0.078 0.000 1.077 206 G CA 0.432 45.551 45.100 0.031 0.000 1.098 206 G HN 0.354 nan 8.290 nan 0.000 0.511 207 E N 0.061 120.426 120.200 0.275 0.000 2.287 207 E HA 0.485 4.832 4.350 -0.006 0.000 0.274 207 E C 0.149 176.872 176.600 0.205 0.000 0.896 207 E CA -0.916 55.598 56.400 0.189 0.000 0.788 207 E CB 1.867 31.619 29.700 0.087 0.000 1.244 207 E HN 0.233 nan 8.360 nan 0.000 0.408 208 V N 3.759 123.807 119.914 0.222 0.000 2.924 208 V HA 0.457 4.574 4.120 -0.006 0.000 0.305 208 V C 0.353 176.476 176.094 0.048 0.000 1.073 208 V CA -0.011 62.364 62.300 0.124 0.000 1.098 208 V CB 1.199 33.142 31.823 0.199 0.000 1.000 208 V HN 0.723 nan 8.190 nan 0.000 0.484 209 R N 1.713 122.204 120.500 -0.015 0.000 2.594 209 R HA 0.451 4.788 4.340 -0.006 0.000 0.265 209 R C -1.277 174.992 176.300 -0.052 0.000 1.070 209 R CA -0.872 55.209 56.100 -0.032 0.000 0.909 209 R CB 1.396 31.661 30.300 -0.058 0.000 1.243 209 R HN 0.768 nan 8.270 nan 0.000 0.455 210 K N 1.655 122.037 120.400 -0.029 0.000 2.403 210 K HA 0.369 4.685 4.320 -0.006 0.000 0.235 210 K C 0.366 176.943 176.600 -0.037 0.000 1.142 210 K CA -0.563 55.709 56.287 -0.025 0.000 1.114 210 K CB 1.247 33.751 32.500 0.006 0.000 1.777 210 K HN 0.587 nan 8.250 nan 0.000 0.424 211 G N 0.936 109.696 108.800 -0.067 0.000 3.022 211 G HA2 0.015 3.972 3.960 -0.006 0.000 0.157 211 G HA3 0.015 3.972 3.960 -0.006 0.000 0.157 211 G C 0.348 175.219 174.900 -0.048 0.000 1.691 211 G CA -0.220 44.833 45.100 -0.078 0.000 1.079 211 G HN 0.365 nan 8.290 nan 0.000 0.549 212 E N 0.968 121.136 120.200 -0.054 0.000 1.983 212 E HA 0.051 4.397 4.350 -0.006 0.000 0.202 212 E C 1.205 177.823 176.600 0.030 0.000 0.944 212 E CA 0.949 57.344 56.400 -0.009 0.000 0.903 212 E CB -0.472 29.225 29.700 -0.005 0.000 0.843 212 E HN 0.567 nan 8.360 nan 0.000 0.542 213 E N -0.243 120.000 120.200 0.073 0.000 3.029 213 E HA 0.286 4.632 4.350 -0.006 0.000 0.249 213 E C -0.384 176.297 176.600 0.134 0.000 1.089 213 E CA -0.857 55.608 56.400 0.109 0.000 1.089 213 E CB -0.279 29.495 29.700 0.123 0.000 1.428 213 E HN 0.078 nan 8.360 nan 0.000 0.555 214 F N 0.577 120.533 119.950 0.010 0.000 2.572 214 F HA 0.298 4.821 4.527 -0.007 0.000 0.370 214 F C -0.559 175.256 175.800 0.025 0.000 1.103 214 F CA 0.574 58.549 58.000 -0.042 0.000 1.286 214 F CB 0.216 39.148 39.000 -0.114 0.000 1.105 214 F HN 0.309 nan 8.300 nan 0.000 0.583 215 F N 6.167 125.857 119.950 -0.432 0.000 3.240 215 F HA 0.327 4.850 4.527 -0.007 0.000 0.370 215 F C -1.645 173.934 175.800 -0.369 0.000 1.271 215 F CA -0.856 56.997 58.000 -0.245 0.000 1.224 215 F CB 0.730 39.625 39.000 -0.175 0.000 1.624 215 F HN 0.088 nan 8.300 nan 0.000 0.658 216 V N 6.472 126.259 119.914 -0.213 0.000 2.408 216 V HA 0.273 4.390 4.120 -0.006 0.000 0.267 216 V C 0.143 176.211 176.094 -0.044 0.000 1.047 216 V CA -0.530 61.682 62.300 -0.147 0.000 0.937 216 V CB 1.128 32.886 31.823 -0.109 0.000 0.999 216 V HN 0.526 nan 8.190 nan 0.000 0.472 217 V N 2.357 122.337 119.914 0.110 0.000 2.775 217 V HA 0.427 4.544 4.120 -0.006 0.000 0.299 217 V C 0.107 176.229 176.094 0.047 0.000 1.062 217 V CA -0.446 61.963 62.300 0.181 0.000 1.063 217 V CB 1.518 33.435 31.823 0.158 0.000 0.994 217 V HN 0.786 nan 8.190 nan 0.000 0.483 218 D N 5.868 126.305 120.400 0.062 0.000 2.313 218 D HA 0.401 5.037 4.640 -0.006 0.000 0.239 218 D C -1.430 174.830 176.300 -0.066 0.000 1.142 218 D CA -2.297 51.730 54.000 0.045 0.000 0.847 218 D CB 1.926 42.807 40.800 0.135 0.000 1.082 218 D HN 0.501 nan 8.370 nan 0.000 0.480 219 P HA -0.107 nan 4.420 nan 0.000 0.228 219 P C 1.185 178.249 177.300 -0.394 0.000 1.151 219 P CA 0.418 63.251 63.100 -0.446 0.000 0.770 219 P CB 0.561 31.631 31.700 -1.049 0.000 0.786 220 V N -0.130 119.656 119.914 -0.212 0.000 2.500 220 V HA 0.021 4.137 4.120 -0.006 0.000 0.243 220 V C 0.981 177.042 176.094 -0.055 0.000 1.039 220 V CA 1.474 63.727 62.300 -0.077 0.000 1.053 220 V CB -0.686 31.207 31.823 0.118 0.000 0.695 220 V HN 0.134 nan 8.190 nan 0.000 0.463 221 D N -0.190 120.201 120.400 -0.015 0.000 2.440 221 D HA 0.163 4.799 4.640 -0.006 0.000 0.252 221 D C 1.113 177.423 176.300 0.016 0.000 1.180 221 D CA -0.360 53.631 54.000 -0.015 0.000 0.894 221 D CB 1.433 42.228 40.800 -0.009 0.000 1.111 221 D HN 0.511 nan 8.370 nan 0.000 0.544 222 E N 2.521 122.721 120.200 0.000 0.000 2.219 222 E HA -0.257 4.089 4.350 -0.006 0.000 0.198 222 E C 1.129 177.787 176.600 0.097 0.000 0.998 222 E CA 1.045 57.460 56.400 0.024 0.000 0.818 222 E CB 0.119 29.811 29.700 -0.012 0.000 0.741 222 E HN 0.168 nan 8.360 nan 0.000 0.477 223 K N 0.277 120.733 120.400 0.093 0.000 2.426 223 K HA 0.100 4.417 4.320 -0.006 0.000 0.193 223 K C 0.231 176.972 176.600 0.235 0.000 1.028 223 K CA -0.184 56.196 56.287 0.155 0.000 1.047 223 K CB 0.376 32.922 32.500 0.077 0.000 0.821 223 K HN -0.122 nan 8.250 nan 0.000 0.513 224 R N 1.446 122.031 120.500 0.142 0.000 2.491 224 R HA 0.041 4.377 4.340 -0.006 0.000 0.283 224 R C -0.616 175.602 176.300 -0.137 0.000 1.072 224 R CA -0.038 56.084 56.100 0.036 0.000 1.048 224 R CB 0.331 30.651 30.300 0.033 0.000 0.983 224 R HN 0.065 nan 8.270 nan 0.000 0.450 225 N N 2.425 120.865 118.700 -0.433 0.000 2.462 225 N HA 0.056 4.792 4.740 -0.006 0.000 0.242 225 N C 0.713 176.004 175.510 -0.366 0.000 1.010 225 N CA -0.187 52.353 53.050 -0.849 0.000 0.939 225 N CB 0.978 38.809 38.487 -1.092 0.000 1.127 225 N HN 0.245 nan 8.380 nan 0.000 0.509 226 V N 2.425 122.198 119.914 -0.235 0.000 2.759 226 V HA -0.087 4.029 4.120 -0.006 0.000 0.256 226 V C 1.705 177.729 176.094 -0.116 0.000 1.080 226 V CA 1.829 64.079 62.300 -0.084 0.000 1.101 226 V CB -0.807 31.025 31.823 0.015 0.000 0.698 226 V HN 0.749 nan 8.190 nan 0.000 0.477 227 A N -0.325 122.392 122.820 -0.171 0.000 2.415 227 A HA 0.575 4.891 4.320 -0.006 0.000 0.248 227 A C 2.145 179.610 177.584 -0.199 0.000 1.299 227 A CA 0.695 52.633 52.037 -0.165 0.000 0.899 227 A CB -0.331 18.675 19.000 0.011 0.000 0.997 227 A HN 0.442 nan 8.150 nan 0.000 0.506 228 A N 0.884 123.577 122.820 -0.212 0.000 1.958 228 A HA -0.247 4.069 4.320 -0.006 0.000 0.221 228 A C 1.836 179.340 177.584 -0.134 0.000 1.178 228 A CA 2.121 54.051 52.037 -0.178 0.000 0.642 228 A CB -0.352 18.554 19.000 -0.156 0.000 0.816 228 A HN 0.504 nan 8.150 nan 0.000 0.453 229 N N -1.259 117.342 118.700 -0.165 0.000 2.205 229 N HA 0.102 4.839 4.740 -0.006 0.000 0.201 229 N C -0.144 175.264 175.510 -0.171 0.000 1.128 229 N CA -0.326 52.636 53.050 -0.147 0.000 0.867 229 N CB -0.265 38.088 38.487 -0.224 0.000 0.996 229 N HN 0.336 nan 8.380 nan 0.000 0.503 230 L N 2.096 123.161 121.223 -0.263 0.000 2.477 230 L HA 0.189 4.525 4.340 -0.006 0.000 0.272 230 L C 0.090 176.820 176.870 -0.234 0.000 1.157 230 L CA -0.023 54.607 54.840 -0.350 0.000 0.889 230 L CB 0.116 41.789 42.059 -0.644 0.000 1.158 230 L HN 0.039 nan 8.230 nan 0.000 0.473 231 S N 4.928 120.540 115.700 -0.147 0.000 2.576 231 S HA 0.053 4.520 4.470 -0.006 0.000 0.272 231 S C 1.044 175.583 174.600 -0.101 0.000 1.352 231 S CA -0.404 57.748 58.200 -0.079 0.000 1.021 231 S CB 0.693 63.876 63.200 -0.029 0.000 0.887 231 S HN 0.765 nan 8.310 nan 0.000 0.542 232 L N 0.923 122.112 121.223 -0.057 0.000 2.046 232 L HA -0.106 4.230 4.340 -0.006 0.000 0.208 232 L C 1.536 178.398 176.870 -0.013 0.000 1.077 232 L CA 2.000 56.816 54.840 -0.039 0.000 0.747 232 L CB -0.963 41.093 42.059 -0.004 0.000 0.896 232 L HN 0.620 nan 8.230 nan 0.000 0.432 233 D N -0.405 119.992 120.400 -0.005 0.000 2.117 233 D HA -0.158 4.479 4.640 -0.006 0.000 0.198 233 D C 1.995 178.317 176.300 0.037 0.000 0.982 233 D CA 1.548 55.555 54.000 0.012 0.000 0.828 233 D CB -0.250 40.549 40.800 -0.001 0.000 0.967 233 D HN 0.527 nan 8.370 nan 0.000 0.464 234 N N -0.132 118.582 118.700 0.022 0.000 2.244 234 N HA -0.100 4.636 4.740 -0.006 0.000 0.183 234 N C 1.683 177.280 175.510 0.145 0.000 1.016 234 N CA 0.082 53.175 53.050 0.070 0.000 0.866 234 N CB 0.077 38.581 38.487 0.029 0.000 0.980 234 N HN 0.005 nan 8.380 nan 0.000 0.430 235 L N 1.415 122.659 121.223 0.036 0.000 1.970 235 L HA -0.104 4.232 4.340 -0.006 0.000 0.212 235 L C 2.148 179.170 176.870 0.252 0.000 1.071 235 L CA 1.689 56.588 54.840 0.099 0.000 0.751 235 L CB -0.968 40.994 42.059 -0.162 0.000 0.889 235 L HN 0.098 nan 8.230 nan 0.000 0.432 236 A N -0.544 122.367 122.820 0.151 0.000 1.986 236 A HA -0.281 4.036 4.320 -0.006 0.000 0.220 236 A C 2.433 180.130 177.584 0.188 0.000 1.171 236 A CA 2.171 54.300 52.037 0.152 0.000 0.640 236 A CB -0.636 18.413 19.000 0.082 0.000 0.811 236 A HN 0.575 nan 8.150 nan 0.000 0.451 237 R N -2.323 118.297 120.500 0.200 0.000 2.073 237 R HA -0.023 4.313 4.340 -0.006 0.000 0.229 237 R C 2.000 178.465 176.300 0.275 0.000 1.120 237 R CA 1.373 57.602 56.100 0.214 0.000 0.967 237 R CB -0.416 29.982 30.300 0.164 0.000 0.862 237 R HN 0.600 nan 8.270 nan 0.000 0.436 238 F N 0.841 120.915 119.950 0.206 0.000 2.102 238 F HA -0.170 4.354 4.527 -0.006 0.000 0.298 238 F C 2.061 177.962 175.800 0.168 0.000 1.105 238 F CA 1.357 59.473 58.000 0.194 0.000 1.239 238 F CB -0.523 38.654 39.000 0.296 0.000 0.991 238 F HN -0.185 nan 8.300 nan 0.000 0.474 239 V N 0.276 120.239 119.914 0.081 0.000 2.626 239 V HA -0.247 3.869 4.120 -0.006 0.000 0.252 239 V C 2.487 178.561 176.094 -0.034 0.000 1.067 239 V CA 2.471 64.731 62.300 -0.066 0.000 1.081 239 V CB -0.891 31.045 31.823 0.188 0.000 0.686 239 V HN 0.628 nan 8.190 nan 0.000 0.468 240 H N -1.076 117.984 119.070 -0.018 0.000 2.403 240 H HA -0.064 4.488 4.556 -0.006 0.000 0.298 240 H C 2.225 177.550 175.328 -0.005 0.000 1.059 240 H CA 1.697 57.744 56.048 -0.001 0.000 1.363 240 H CB 0.293 30.077 29.762 0.037 0.000 1.410 240 H HN 0.432 nan 8.280 nan 0.000 0.528 241 L N 0.907 122.101 121.223 -0.048 0.000 1.989 241 L HA -0.218 4.118 4.340 -0.006 0.000 0.211 241 L C 2.902 179.729 176.870 -0.072 0.000 1.071 241 L CA 1.477 56.301 54.840 -0.026 0.000 0.749 241 L CB -1.051 41.030 42.059 0.037 0.000 0.890 241 L HN 0.388 nan 8.230 nan 0.000 0.431 242 C N -1.189 117.952 119.300 -0.265 0.000 2.419 242 C HA -0.121 4.335 4.460 -0.006 0.000 0.281 242 C C 2.812 177.649 174.990 -0.255 0.000 1.336 242 C CA 0.477 59.281 59.018 -0.358 0.000 1.770 242 C CB -1.052 26.273 27.740 -0.691 0.000 1.929 242 C HN 0.451 nan 8.230 nan 0.000 0.509 243 R N 0.488 120.854 120.500 -0.223 0.000 2.090 243 R HA -0.090 4.246 4.340 -0.006 0.000 0.228 243 R C 2.115 178.317 176.300 -0.164 0.000 1.110 243 R CA 1.206 57.203 56.100 -0.172 0.000 0.973 243 R CB -0.194 30.037 30.300 -0.116 0.000 0.869 243 R HN 0.632 nan 8.270 nan 0.000 0.440 244 E N -0.173 119.912 120.200 -0.190 0.000 2.047 244 E HA -0.183 4.163 4.350 -0.006 0.000 0.191 244 E C 1.626 178.150 176.600 -0.127 0.000 0.987 244 E CA 1.042 57.386 56.400 -0.093 0.000 0.799 244 E CB -0.118 29.590 29.700 0.012 0.000 0.752 244 E HN 0.175 nan 8.360 nan 0.000 0.449 245 F N 1.067 120.723 119.950 -0.490 0.000 2.126 245 F HA -0.248 4.275 4.527 -0.006 0.000 0.299 245 F C 2.192 177.746 175.800 -0.410 0.000 1.096 245 F CA 1.344 58.880 58.000 -0.773 0.000 1.255 245 F CB 0.020 38.577 39.000 -0.738 0.000 0.997 245 F HN -0.002 nan 8.300 nan 0.000 0.479 246 M N -0.201 119.276 119.600 -0.205 0.000 2.213 246 M HA -0.179 4.297 4.480 -0.006 0.000 0.263 246 M C 1.909 178.076 176.300 -0.222 0.000 1.062 246 M CA 1.639 56.808 55.300 -0.219 0.000 1.105 246 M CB -0.981 31.517 32.600 -0.170 0.000 1.385 246 M HN 0.291 nan 8.290 nan 0.000 0.417 247 E N -0.686 119.404 120.200 -0.184 0.000 2.276 247 E HA 0.159 4.505 4.350 -0.006 0.000 0.193 247 E C 0.231 176.753 176.600 -0.129 0.000 0.983 247 E CA 0.254 56.575 56.400 -0.131 0.000 0.861 247 E CB 0.412 30.062 29.700 -0.083 0.000 0.817 247 E HN 0.319 nan 8.360 nan 0.000 0.485 248 A N 2.195 124.920 122.820 -0.158 0.000 3.156 248 A HA 0.324 4.641 4.320 -0.006 0.000 0.311 248 A C -2.773 174.709 177.584 -0.170 0.000 1.129 248 A CA -1.184 50.790 52.037 -0.106 0.000 0.809 248 A CB 0.266 19.272 19.000 0.009 0.000 1.257 248 A HN -0.120 nan 8.150 nan 0.000 0.491 249 P HA 0.426 nan 4.420 nan 0.000 0.276 249 P C -0.052 177.134 177.300 -0.189 0.000 1.235 249 P CA 0.265 62.880 63.100 -0.808 0.000 0.772 249 P CB 1.551 32.635 31.700 -1.027 0.000 0.871 250 S N 1.907 117.733 115.700 0.210 0.000 2.618 250 S HA 0.360 4.826 4.470 -0.006 0.000 0.277 250 S C 0.345 175.348 174.600 0.671 0.000 1.138 250 S CA -0.594 57.871 58.200 0.441 0.000 0.844 250 S CB 0.864 64.322 63.200 0.430 0.000 1.127 250 S HN 0.236 nan 8.310 nan 0.000 0.474 251 L N 3.502 124.984 121.223 0.431 0.000 2.313 251 L HA 0.344 4.680 4.340 -0.006 0.000 0.214 251 L C 2.187 179.317 176.870 0.433 0.000 1.119 251 L CA 2.170 57.275 54.840 0.442 0.000 0.809 251 L CB -0.944 41.245 42.059 0.217 0.000 0.933 251 L HN 0.913 nan 8.230 nan 0.000 0.449 252 G N -0.861 108.104 108.800 0.274 0.000 2.499 252 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.221 252 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.221 252 G C 1.193 176.088 174.900 -0.009 0.000 1.109 252 G CA 0.676 45.816 45.100 0.067 0.000 0.749 252 G HN 0.448 nan 8.290 nan 0.000 0.568 253 F N -0.881 119.185 119.950 0.194 0.000 2.805 253 F HA 0.317 4.840 4.527 -0.006 0.000 0.301 253 F C 1.266 176.862 175.800 -0.340 0.000 1.196 253 F CA 0.244 58.225 58.000 -0.033 0.000 1.439 253 F CB 0.075 39.196 39.000 0.202 0.000 1.117 253 F HN 0.102 nan 8.300 nan 0.000 0.581 254 F N -1.134 118.914 119.950 0.163 0.000 2.876 254 F HA 0.189 4.712 4.527 -0.006 0.000 0.344 254 F C 0.724 176.538 175.800 0.024 0.000 1.029 254 F CA -0.474 57.576 58.000 0.082 0.000 1.154 254 F CB 0.170 39.238 39.000 0.114 0.000 1.040 254 F HN -0.450 nan 8.300 nan 0.000 0.576 255 K N 3.173 123.676 120.400 0.171 0.000 2.349 255 K HA 0.252 4.568 4.320 -0.006 0.000 0.288 255 K C -2.599 174.008 176.600 0.012 0.000 1.058 255 K CA -1.456 54.886 56.287 0.092 0.000 0.953 255 K CB 0.228 32.775 32.500 0.078 0.000 0.997 255 K HN -0.102 nan 8.250 nan 0.000 0.477 256 P HA 0.207 nan 4.420 nan 0.000 0.266 256 P C -0.698 176.512 177.300 -0.150 0.000 1.586 256 P CA -0.506 62.535 63.100 -0.098 0.000 1.088 256 P CB 0.193 31.823 31.700 -0.116 0.000 1.584 257 K N 2.182 122.524 120.400 -0.096 0.000 2.489 257 K HA 0.040 4.356 4.320 -0.006 0.000 0.278 257 K C -0.061 176.472 176.600 -0.111 0.000 1.000 257 K CA 0.114 56.380 56.287 -0.034 0.000 1.012 257 K CB -0.017 32.463 32.500 -0.033 0.000 0.903 257 K HN 0.477 nan 8.250 nan 0.000 0.485 258 H N 3.628 122.691 119.070 -0.011 0.000 2.705 258 H HA 0.157 4.709 4.556 -0.006 0.000 0.291 258 H C -2.055 173.268 175.328 -0.009 0.000 1.085 258 H CA -1.905 54.140 56.048 -0.006 0.000 1.357 258 H CB 0.140 29.903 29.762 0.001 0.000 1.419 258 H HN 0.392 nan 8.280 nan 0.000 0.462 259 P HA -0.174 nan 4.420 nan 0.000 0.252 259 P C -0.316 177.002 177.300 0.029 0.000 1.126 259 P CA 0.050 63.158 63.100 0.014 0.000 0.777 259 P CB 0.168 31.871 31.700 0.005 0.000 0.711 260 L N 3.522 124.754 121.223 0.015 0.000 2.593 260 L HA -0.119 4.217 4.340 -0.006 0.000 0.287 260 L C 1.549 178.425 176.870 0.010 0.000 1.243 260 L CA 1.091 55.939 54.840 0.012 0.000 0.890 260 L CB -0.264 41.795 42.059 0.000 0.000 1.134 260 L HN 0.448 nan 8.230 nan 0.000 0.502 261 E N 3.981 124.188 120.200 0.011 0.000 2.320 261 E HA 0.060 4.406 4.350 -0.006 0.000 0.189 261 E C 0.582 177.182 176.600 0.001 0.000 1.100 261 E CA -0.379 56.026 56.400 0.009 0.000 1.009 261 E CB -0.060 29.646 29.700 0.010 0.000 1.145 261 E HN 0.532 nan 8.360 nan 0.000 0.454 262 I N 2.750 123.318 120.570 -0.003 0.000 3.310 262 I HA -0.226 3.940 4.170 -0.006 0.000 0.345 262 I C 0.001 176.110 176.117 -0.013 0.000 1.215 262 I CA 0.303 61.596 61.300 -0.012 0.000 1.472 262 I CB 0.436 38.427 38.000 -0.015 0.000 1.305 262 I HN 0.076 nan 8.210 nan 0.000 0.500 263 E N 8.879 129.066 120.200 -0.022 0.000 2.404 263 E HA 0.091 4.438 4.350 -0.006 0.000 0.261 263 E C -1.824 174.755 176.600 -0.036 0.000 1.074 263 E CA -0.962 55.425 56.400 -0.022 0.000 0.917 263 E CB -0.198 29.486 29.700 -0.026 0.000 0.965 263 E HN 0.472 nan 8.360 nan 0.000 0.433 264 P HA -0.182 nan 4.420 nan 0.000 0.219 264 P C 0.973 178.186 177.300 -0.145 0.000 1.146 264 P CA 1.032 64.126 63.100 -0.010 0.000 0.808 264 P CB 0.307 32.045 31.700 0.063 0.000 0.779 265 E N -0.054 120.081 120.200 -0.109 0.000 2.072 265 E HA -0.173 4.174 4.350 -0.006 0.000 0.190 265 E C 2.139 178.632 176.600 -0.179 0.000 0.982 265 E CA 1.154 57.473 56.400 -0.136 0.000 0.803 265 E CB -0.617 29.040 29.700 -0.072 0.000 0.755 265 E HN -0.177 nan 8.360 nan 0.000 0.453 266 R N 0.780 121.197 120.500 -0.138 0.000 2.080 266 R HA -0.071 4.266 4.340 -0.006 0.000 0.236 266 R C 2.542 178.741 176.300 -0.168 0.000 1.137 266 R CA 1.955 57.982 56.100 -0.121 0.000 0.943 266 R CB -0.969 29.285 30.300 -0.077 0.000 0.846 266 R HN 0.443 nan 8.270 nan 0.000 0.431 267 L N -1.284 119.807 121.223 -0.219 0.000 2.341 267 L HA 0.167 4.503 4.340 -0.006 0.000 0.214 267 L C 2.312 178.908 176.870 -0.456 0.000 1.115 267 L CA 0.971 55.671 54.840 -0.234 0.000 0.820 267 L CB -0.455 41.537 42.059 -0.112 0.000 0.944 267 L HN 0.079 nan 8.230 nan 0.000 0.452 268 R N 1.330 121.330 120.500 -0.833 0.000 2.139 268 R HA -0.214 4.122 4.340 -0.006 0.000 0.243 268 R C 2.161 178.260 176.300 -0.335 0.000 1.145 268 R CA 1.941 57.492 56.100 -0.916 0.000 0.976 268 R CB -0.118 29.729 30.300 -0.754 0.000 0.866 268 R HN 0.490 nan 8.270 nan 0.000 0.449 269 K N 0.016 120.274 120.400 -0.237 0.000 2.076 269 K HA -0.016 4.300 4.320 -0.006 0.000 0.204 269 K C 2.180 178.731 176.600 -0.082 0.000 1.051 269 K CA 0.953 57.168 56.287 -0.120 0.000 0.949 269 K CB 0.002 32.444 32.500 -0.096 0.000 0.726 269 K HN 0.123 nan 8.250 nan 0.000 0.443 270 I N 0.433 120.948 120.570 -0.091 0.000 2.252 270 I HA -0.262 3.904 4.170 -0.006 0.000 0.245 270 I C 2.066 178.173 176.117 -0.016 0.000 1.102 270 I CA 0.853 62.126 61.300 -0.046 0.000 1.385 270 I CB -0.024 37.950 38.000 -0.043 0.000 1.064 270 I HN -0.021 nan 8.210 nan 0.000 0.414 271 V N 1.358 121.264 119.914 -0.013 0.000 2.407 271 V HA -0.275 3.841 4.120 -0.006 0.000 0.248 271 V C 2.466 178.595 176.094 0.057 0.000 1.055 271 V CA 2.294 64.630 62.300 0.060 0.000 1.049 271 V CB -0.695 31.230 31.823 0.170 0.000 0.662 271 V HN 0.604 nan 8.190 nan 0.000 0.455 272 E N 0.959 121.175 120.200 0.027 0.000 2.152 272 E HA -0.270 4.076 4.350 -0.006 0.000 0.192 272 E C 2.065 178.679 176.600 0.022 0.000 0.983 272 E CA 1.538 57.958 56.400 0.033 0.000 0.818 272 E CB -0.438 29.273 29.700 0.020 0.000 0.758 272 E HN 0.740 nan 8.360 nan 0.000 0.467 273 E N 0.964 121.168 120.200 0.007 0.000 2.110 273 E HA -0.218 4.129 4.350 -0.006 0.000 0.193 273 E C 2.178 178.788 176.600 0.017 0.000 0.988 273 E CA 1.055 57.459 56.400 0.007 0.000 0.804 273 E CB -0.045 29.652 29.700 -0.004 0.000 0.745 273 E HN 0.227 nan 8.360 nan 0.000 0.458 274 R N -0.572 119.942 120.500 0.024 0.000 2.193 274 R HA 0.051 4.387 4.340 -0.006 0.000 0.213 274 R C 1.254 177.578 176.300 0.041 0.000 1.055 274 R CA 0.609 56.728 56.100 0.031 0.000 0.995 274 R CB -0.057 30.265 30.300 0.037 0.000 0.893 274 R HN 0.384 nan 8.270 nan 0.000 0.459 275 G N 1.675 110.503 108.800 0.047 0.000 2.283 275 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.280 275 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.280 275 G C 0.033 174.973 174.900 0.067 0.000 1.029 275 G CA 0.793 45.925 45.100 0.054 0.000 0.840 275 G HN 0.421 nan 8.290 nan 0.000 0.505 276 T N -2.069 112.530 114.554 0.075 0.000 2.945 276 T HA 0.786 5.132 4.350 -0.006 0.000 0.286 276 T C 0.330 175.092 174.700 0.103 0.000 1.025 276 T CA -0.081 62.068 62.100 0.083 0.000 1.039 276 T CB 2.324 71.235 68.868 0.072 0.000 1.068 276 T HN 1.542 nan 8.240 nan 0.000 0.497 277 A N 1.415 124.305 122.820 0.116 0.000 2.350 277 A HA 0.562 4.878 4.320 -0.006 0.000 0.293 277 A C 0.064 177.722 177.584 0.124 0.000 1.231 277 A CA -0.672 51.460 52.037 0.159 0.000 0.883 277 A CB -0.328 18.792 19.000 0.200 0.000 1.133 277 A HN 1.097 nan 8.150 nan 0.000 0.533 278 V N 5.884 125.871 119.914 0.121 0.000 2.380 278 V HA 0.819 4.935 4.120 -0.006 0.000 0.286 278 V C -1.077 175.041 176.094 0.041 0.000 1.015 278 V CA -0.704 61.599 62.300 0.004 0.000 0.834 278 V CB 0.233 32.076 31.823 0.033 0.000 1.009 278 V HN 0.935 nan 8.190 nan 0.000 0.428 279 F N 4.526 124.511 119.950 0.059 0.000 2.675 279 F HA 1.048 5.571 4.527 -0.007 0.000 0.324 279 F C -0.352 175.525 175.800 0.129 0.000 1.106 279 F CA -0.829 57.198 58.000 0.044 0.000 0.970 279 F CB 1.434 40.460 39.000 0.042 0.000 1.385 279 F HN 0.692 nan 8.300 nan 0.000 0.489 280 A N 0.571 123.663 122.820 0.454 0.000 2.515 280 A HA 0.726 5.042 4.320 -0.006 0.000 0.298 280 A C -1.819 176.047 177.584 0.469 0.000 1.059 280 A CA -0.880 51.398 52.037 0.402 0.000 0.698 280 A CB 1.591 20.738 19.000 0.245 0.000 1.289 280 A HN 0.831 nan 8.150 nan 0.000 0.404 281 V N 2.446 122.656 119.914 0.494 0.000 2.348 281 V HA 0.348 4.464 4.120 -0.006 0.000 0.270 281 V C 0.338 176.669 176.094 0.395 0.000 1.037 281 V CA -0.354 62.211 62.300 0.442 0.000 0.872 281 V CB 0.891 32.977 31.823 0.437 0.000 1.002 281 V HN 0.812 nan 8.190 nan 0.000 0.464 282 K N 6.164 126.732 120.400 0.280 0.000 2.213 282 K HA 0.674 4.990 4.320 -0.006 0.000 0.270 282 K C -1.191 175.541 176.600 0.220 0.000 1.002 282 K CA -0.410 55.889 56.287 0.021 0.000 0.868 282 K CB 1.119 33.564 32.500 -0.092 0.000 1.093 282 K HN 0.618 nan 8.250 nan 0.000 0.454 283 F N 0.132 120.127 119.950 0.075 0.000 2.662 283 F HA 0.477 5.001 4.527 -0.005 0.000 0.312 283 F C -0.794 175.159 175.800 0.254 0.000 1.113 283 F CA -1.462 56.668 58.000 0.217 0.000 0.951 283 F CB 0.831 39.918 39.000 0.145 0.000 1.344 283 F HN 0.364 nan 8.300 nan 0.000 0.462 284 R N 2.263 122.967 120.500 0.341 0.000 2.537 284 R HA 0.170 4.506 4.340 -0.006 0.000 0.280 284 R C -0.286 175.996 176.300 -0.030 0.000 1.058 284 R CA -0.529 55.540 56.100 -0.052 0.000 1.057 284 R CB 0.719 30.976 30.300 -0.072 0.000 0.973 284 R HN 0.833 nan 8.270 nan 0.000 0.438 285 K N 6.979 127.255 120.400 -0.206 0.000 2.312 285 K HA 0.209 4.525 4.320 -0.006 0.000 0.287 285 K C -2.096 174.461 176.600 -0.072 0.000 1.062 285 K CA -1.618 54.587 56.287 -0.137 0.000 0.934 285 K CB 0.869 33.258 32.500 -0.185 0.000 1.027 285 K HN 0.419 nan 8.250 nan 0.000 0.478 286 P HA -0.042 nan 4.420 nan 0.000 0.266 286 P C -0.613 176.657 177.300 -0.049 0.000 1.195 286 P CA -0.014 63.076 63.100 -0.017 0.000 0.768 286 P CB 0.495 32.199 31.700 0.007 0.000 0.838 287 D N 3.023 123.392 120.400 -0.051 0.000 2.671 287 D HA 0.159 4.795 4.640 -0.006 0.000 0.228 287 D C 0.036 176.305 176.300 -0.051 0.000 1.102 287 D CA -0.093 53.873 54.000 -0.056 0.000 1.044 287 D CB -1.185 39.580 40.800 -0.057 0.000 1.113 287 D HN 0.284 nan 8.370 nan 0.000 0.480 288 I N -1.584 118.956 120.570 -0.049 0.000 2.785 288 I HA 0.491 4.658 4.170 -0.006 0.000 0.302 288 I C 0.443 176.541 176.117 -0.032 0.000 1.069 288 I CA -1.440 59.834 61.300 -0.042 0.000 1.045 288 I CB 1.657 39.636 38.000 -0.035 0.000 1.236 288 I HN -0.224 nan 8.210 nan 0.000 0.429 289 V N 0.601 120.508 119.914 -0.011 0.000 3.209 289 V HA -0.017 4.099 4.120 -0.006 0.000 0.305 289 V C 0.804 176.930 176.094 0.054 0.000 1.127 289 V CA 0.212 62.529 62.300 0.029 0.000 1.235 289 V CB -0.033 31.823 31.823 0.055 0.000 0.987 289 V HN 0.869 nan 8.190 nan 0.000 0.499 290 D N 1.099 121.568 120.400 0.116 0.000 2.123 290 D HA -0.151 4.486 4.640 -0.006 0.000 0.196 290 D C 1.718 178.178 176.300 0.267 0.000 0.992 290 D CA 1.964 56.094 54.000 0.216 0.000 0.833 290 D CB -0.208 40.816 40.800 0.373 0.000 0.954 290 D HN 0.822 nan 8.370 nan 0.000 0.455 291 D N 0.055 120.598 120.400 0.238 0.000 2.310 291 D HA -0.082 4.555 4.640 -0.006 0.000 0.212 291 D C 1.126 177.565 176.300 0.231 0.000 0.965 291 D CA 0.546 54.720 54.000 0.291 0.000 0.879 291 D CB -0.070 40.878 40.800 0.247 0.000 0.921 291 D HN 0.245 nan 8.370 nan 0.000 0.510 292 N N 0.310 119.085 118.700 0.125 0.000 2.356 292 N HA 0.048 4.785 4.740 -0.006 0.000 0.178 292 N C 1.735 177.240 175.510 -0.008 0.000 1.075 292 N CA -0.092 52.992 53.050 0.056 0.000 0.889 292 N CB 0.705 39.214 38.487 0.036 0.000 0.999 292 N HN 0.239 nan 8.380 nan 0.000 0.464 293 L N -0.485 120.715 121.223 -0.038 0.000 2.121 293 L HA 0.020 4.357 4.340 -0.006 0.000 0.200 293 L C 1.682 178.407 176.870 -0.241 0.000 1.077 293 L CA 0.861 55.592 54.840 -0.181 0.000 0.766 293 L CB -0.340 41.521 42.059 -0.329 0.000 0.931 293 L HN -0.008 nan 8.230 nan 0.000 0.452 294 Y N 0.656 120.931 120.300 -0.042 0.000 2.165 294 Y HA -0.177 4.369 4.550 -0.006 0.000 0.286 294 Y C -0.391 175.387 175.900 -0.203 0.000 1.155 294 Y CA 1.500 59.535 58.100 -0.108 0.000 1.164 294 Y CB -1.863 36.637 38.460 0.066 0.000 0.978 294 Y HN 0.300 nan 8.280 nan 0.000 0.513 295 P HA -0.182 nan 4.420 nan 0.000 0.219 295 P C 1.009 178.208 177.300 -0.168 0.000 1.146 295 P CA 1.739 64.708 63.100 -0.218 0.000 0.808 295 P CB -0.022 31.450 31.700 -0.380 0.000 0.779 296 Q N -1.156 118.554 119.800 -0.149 0.000 2.187 296 Q HA 0.011 4.347 4.340 -0.006 0.000 0.199 296 Q C 2.033 177.942 176.000 -0.152 0.000 0.957 296 Q CA 0.828 56.559 55.803 -0.121 0.000 0.857 296 Q CB -0.393 28.292 28.738 -0.087 0.000 0.929 296 Q HN 0.298 nan 8.270 nan 0.000 0.453 297 L N 0.233 121.284 121.223 -0.287 0.000 2.156 297 L HA -0.134 4.202 4.340 -0.006 0.000 0.208 297 L C 2.068 178.626 176.870 -0.520 0.000 1.095 297 L CA 0.896 55.459 54.840 -0.463 0.000 0.770 297 L CB -0.211 41.324 42.059 -0.874 0.000 0.914 297 L HN 0.213 nan 8.230 nan 0.000 0.439 298 E N 0.014 119.958 120.200 -0.427 0.000 2.038 298 E HA -0.263 4.084 4.350 -0.006 0.000 0.195 298 E C 2.338 178.953 176.600 0.025 0.000 1.000 298 E CA 1.180 57.550 56.400 -0.050 0.000 0.803 298 E CB -0.040 29.675 29.700 0.024 0.000 0.750 298 E HN 0.272 nan 8.360 nan 0.000 0.448 299 R N 0.455 120.941 120.500 -0.024 0.000 2.062 299 R HA -0.140 4.197 4.340 -0.006 0.000 0.231 299 R C 2.309 178.644 176.300 0.058 0.000 1.136 299 R CA 1.244 57.353 56.100 0.016 0.000 0.948 299 R CB -0.310 29.980 30.300 -0.017 0.000 0.845 299 R HN 0.142 nan 8.270 nan 0.000 0.430 300 A N 0.354 123.194 122.820 0.032 0.000 1.869 300 A HA -0.270 4.046 4.320 -0.006 0.000 0.218 300 A C 2.256 179.959 177.584 0.199 0.000 1.203 300 A CA 2.406 54.485 52.037 0.071 0.000 0.638 300 A CB -1.185 17.835 19.000 0.034 0.000 0.831 300 A HN 0.517 nan 8.150 nan 0.000 0.450 301 S N -1.121 114.729 115.700 0.249 0.000 2.368 301 S HA -0.215 4.252 4.470 -0.006 0.000 0.225 301 S C 2.214 177.074 174.600 0.433 0.000 1.030 301 S CA 1.599 60.057 58.200 0.431 0.000 0.999 301 S CB -0.410 62.998 63.200 0.347 0.000 0.844 301 S HN 0.582 nan 8.310 nan 0.000 0.459 302 R N 0.528 121.188 120.500 0.267 0.000 2.083 302 R HA -0.092 4.244 4.340 -0.006 0.000 0.237 302 R C 2.207 178.658 176.300 0.251 0.000 1.137 302 R CA 1.509 57.745 56.100 0.225 0.000 0.951 302 R CB -0.169 30.209 30.300 0.132 0.000 0.851 302 R HN 0.226 nan 8.270 nan 0.000 0.434 303 K N 0.520 121.040 120.400 0.200 0.000 2.026 303 K HA -0.127 4.189 4.320 -0.006 0.000 0.208 303 K C 2.108 178.758 176.600 0.084 0.000 1.048 303 K CA 1.378 57.763 56.287 0.164 0.000 0.929 303 K CB -0.354 32.257 32.500 0.185 0.000 0.713 303 K HN 0.320 nan 8.250 nan 0.000 0.439 304 I N -0.075 120.566 120.570 0.118 0.000 2.315 304 I HA -0.244 3.922 4.170 -0.006 0.000 0.248 304 I C 2.278 178.341 176.117 -0.091 0.000 1.117 304 I CA 0.838 62.063 61.300 -0.124 0.000 1.404 304 I CB -0.260 37.660 38.000 -0.134 0.000 1.071 304 I HN -0.033 nan 8.210 nan 0.000 0.419 305 F N 1.918 121.903 119.950 0.059 0.000 2.126 305 F HA -0.240 4.283 4.527 -0.007 0.000 0.299 305 F C 2.447 178.258 175.800 0.017 0.000 1.096 305 F CA 1.798 59.862 58.000 0.106 0.000 1.255 305 F CB -0.103 39.057 39.000 0.268 0.000 0.997 305 F HN 0.040 nan 8.300 nan 0.000 0.479 306 E N -0.568 119.775 120.200 0.238 0.000 2.150 306 E HA -0.220 4.126 4.350 -0.006 0.000 0.193 306 E C 2.008 178.571 176.600 -0.061 0.000 0.985 306 E CA 1.198 57.662 56.400 0.107 0.000 0.814 306 E CB -0.460 29.317 29.700 0.127 0.000 0.752 306 E HN 0.552 nan 8.360 nan 0.000 0.466 307 F N 1.734 121.483 119.950 -0.335 0.000 2.051 307 F HA -0.217 4.307 4.527 -0.006 0.000 0.296 307 F C 1.936 177.545 175.800 -0.317 0.000 1.122 307 F CA 1.363 59.067 58.000 -0.493 0.000 1.201 307 F CB -0.414 37.923 39.000 -1.104 0.000 0.978 307 F HN -0.118 nan 8.300 nan 0.000 0.472 308 L N 0.795 121.751 121.223 -0.444 0.000 1.997 308 L HA -0.307 4.030 4.340 -0.006 0.000 0.216 308 L C 2.777 179.428 176.870 -0.365 0.000 1.074 308 L CA 2.335 56.920 54.840 -0.425 0.000 0.763 308 L CB -1.146 40.691 42.059 -0.370 0.000 0.890 308 L HN 0.425 nan 8.230 nan 0.000 0.434 309 E N 0.988 120.970 120.200 -0.363 0.000 2.031 309 E HA -0.311 4.036 4.350 -0.006 0.000 0.193 309 E C 2.157 178.622 176.600 -0.225 0.000 0.994 309 E CA 1.480 57.729 56.400 -0.252 0.000 0.800 309 E CB -0.594 29.015 29.700 -0.152 0.000 0.752 309 E HN 0.582 nan 8.360 nan 0.000 0.447 310 R N 0.865 121.229 120.500 -0.226 0.000 2.241 310 R HA -0.079 4.258 4.340 -0.006 0.000 0.224 310 R C 1.213 177.339 176.300 -0.291 0.000 1.101 310 R CA 1.307 57.284 56.100 -0.205 0.000 0.995 310 R CB -0.023 30.193 30.300 -0.140 0.000 0.870 310 R HN 0.075 nan 8.270 nan 0.000 0.463 311 E N 0.950 120.895 120.200 -0.426 0.000 2.465 311 E HA 0.023 4.369 4.350 -0.006 0.000 0.191 311 E C -0.441 175.825 176.600 -0.557 0.000 1.053 311 E CA 0.000 56.123 56.400 -0.462 0.000 0.869 311 E CB -0.034 29.314 29.700 -0.587 0.000 0.977 311 E HN 0.450 nan 8.360 nan 0.000 0.483 312 N N -0.815 117.632 118.700 -0.422 0.000 2.776 312 N HA -0.196 4.540 4.740 -0.006 0.000 0.249 312 N C -0.059 175.163 175.510 -0.481 0.000 1.111 312 N CA 0.265 53.078 53.050 -0.394 0.000 0.711 312 N CB -1.480 36.798 38.487 -0.349 0.000 1.065 312 N HN 0.076 nan 8.380 nan 0.000 0.556 313 F N 0.048 119.898 119.950 -0.166 0.000 2.776 313 F HA 0.353 4.876 4.527 -0.007 0.000 0.300 313 F C 1.176 176.912 175.800 -0.106 0.000 1.116 313 F CA 0.139 58.069 58.000 -0.117 0.000 1.375 313 F CB 0.156 39.081 39.000 -0.126 0.000 1.109 313 F HN 0.103 nan 8.300 nan 0.000 0.585 314 M N 1.281 120.870 119.600 -0.017 0.000 3.299 314 M HA -0.153 4.323 4.480 -0.006 0.000 0.169 314 M C -2.574 173.704 176.300 -0.037 0.000 1.347 314 M CA -0.288 54.992 55.300 -0.034 0.000 0.856 314 M CB -1.195 31.404 32.600 -0.002 0.000 1.266 314 M HN -0.164 nan 8.290 nan 0.000 0.639 315 P HA 0.147 nan 4.420 nan 0.000 0.274 315 P C 0.030 177.369 177.300 0.064 0.000 1.231 315 P CA -0.479 62.499 63.100 -0.204 0.000 0.790 315 P CB 1.073 32.237 31.700 -0.892 0.000 0.951 316 L N 1.667 123.011 121.223 0.201 0.000 2.185 316 L HA 0.278 4.615 4.340 -0.006 0.000 0.198 316 L C 1.501 178.592 176.870 0.367 0.000 1.079 316 L CA 1.529 56.515 54.840 0.243 0.000 0.780 316 L CB -0.929 41.209 42.059 0.133 0.000 0.955 316 L HN 0.504 nan 8.230 nan 0.000 0.462 317 R N -1.837 118.883 120.500 0.367 0.000 2.795 317 R HA 0.570 4.906 4.340 -0.006 0.000 0.268 317 R C -0.880 175.557 176.300 0.229 0.000 1.041 317 R CA -0.347 55.870 56.100 0.195 0.000 0.927 317 R CB 2.232 32.550 30.300 0.031 0.000 1.235 317 R HN 0.171 nan 8.270 nan 0.000 0.463 318 S N -0.441 115.251 115.700 -0.015 0.000 2.732 318 S HA 0.976 5.442 4.470 -0.006 0.000 0.293 318 S C -1.191 173.256 174.600 -0.254 0.000 1.159 318 S CA -0.530 57.570 58.200 -0.166 0.000 0.847 318 S CB 2.466 65.597 63.200 -0.116 0.000 1.169 318 S HN 0.866 nan 8.310 nan 0.000 0.501 319 A N 0.013 122.628 122.820 -0.341 0.000 2.515 319 A HA 0.806 5.122 4.320 -0.006 0.000 0.292 319 A C -1.803 175.628 177.584 -0.254 0.000 1.065 319 A CA -0.839 50.966 52.037 -0.385 0.000 0.641 319 A CB 0.342 19.160 19.000 -0.303 0.000 1.306 319 A HN 1.895 nan 8.150 nan 0.000 0.441 320 F N -1.717 118.207 119.950 -0.044 0.000 2.686 320 F HA 0.919 5.443 4.527 -0.005 0.000 0.311 320 F C -0.823 175.033 175.800 0.094 0.000 1.128 320 F CA -1.016 57.003 58.000 0.030 0.000 0.946 320 F CB 1.549 40.594 39.000 0.075 0.000 1.336 320 F HN 0.504 nan 8.300 nan 0.000 0.457 321 K N 1.274 121.938 120.400 0.441 0.000 2.535 321 K HA 0.755 5.071 4.320 -0.006 0.000 0.251 321 K C -1.812 174.999 176.600 0.353 0.000 0.942 321 K CA -0.655 55.845 56.287 0.355 0.000 0.798 321 K CB 2.244 34.869 32.500 0.209 0.000 1.267 321 K HN 1.093 nan 8.250 nan 0.000 0.434 322 A N 2.293 125.297 122.820 0.307 0.000 2.287 322 A HA 0.582 4.899 4.320 -0.006 0.000 0.317 322 A C 0.008 177.704 177.584 0.186 0.000 1.220 322 A CA -0.394 51.742 52.037 0.164 0.000 0.835 322 A CB 0.671 19.691 19.000 0.034 0.000 1.180 322 A HN 0.736 nan 8.150 nan 0.000 0.500 323 S N 1.640 117.446 115.700 0.177 0.000 2.753 323 S HA 0.506 4.972 4.470 -0.006 0.000 0.302 323 S C 0.735 175.394 174.600 0.098 0.000 1.104 323 S CA -0.390 57.918 58.200 0.180 0.000 0.968 323 S CB 0.403 63.780 63.200 0.294 0.000 1.278 323 S HN 0.580 nan 8.310 nan 0.000 0.549 324 E N 1.788 122.045 120.200 0.095 0.000 2.054 324 E HA -0.252 4.094 4.350 -0.006 0.000 0.225 324 E C 1.702 178.279 176.600 -0.038 0.000 1.048 324 E CA 2.454 58.877 56.400 0.038 0.000 0.899 324 E CB -0.492 29.241 29.700 0.053 0.000 0.801 324 E HN 0.928 nan 8.360 nan 0.000 0.495 325 E N -1.301 118.844 120.200 -0.092 0.000 2.526 325 E HA 0.178 4.524 4.350 -0.006 0.000 0.208 325 E C 0.135 176.347 176.600 -0.646 0.000 0.997 325 E CA -0.168 56.016 56.400 -0.360 0.000 0.961 325 E CB 0.228 29.648 29.700 -0.467 0.000 1.030 325 E HN 0.022 nan 8.360 nan 0.000 0.483 326 F N 0.410 120.286 119.950 -0.124 0.000 2.577 326 F HA 0.504 5.028 4.527 -0.006 0.000 0.318 326 F C -0.385 175.132 175.800 -0.471 0.000 1.065 326 F CA -1.036 56.767 58.000 -0.329 0.000 0.929 326 F CB 1.944 40.705 39.000 -0.398 0.000 1.237 326 F HN -0.051 nan 8.300 nan 0.000 0.468 327 C N 1.305 120.224 119.300 -0.636 0.000 2.561 327 C HA 0.653 5.109 4.460 -0.006 0.000 0.319 327 C C -1.359 173.056 174.990 -0.958 0.000 1.198 327 C CA -1.139 57.422 59.018 -0.762 0.000 1.665 327 C CB 1.072 28.204 27.740 -1.013 0.000 2.258 327 C HN 0.654 nan 8.230 nan 0.000 0.493 328 Y N 2.216 122.402 120.300 -0.190 0.000 2.329 328 Y HA 0.575 5.122 4.550 -0.006 0.000 0.328 328 Y C -0.179 175.786 175.900 0.109 0.000 0.992 328 Y CA -0.609 57.480 58.100 -0.019 0.000 1.151 328 Y CB 0.791 39.253 38.460 0.003 0.000 1.150 328 Y HN 0.387 nan 8.280 nan 0.000 0.450 329 L N 5.626 127.050 121.223 0.336 0.000 2.262 329 L HA 0.506 4.842 4.340 -0.006 0.000 0.288 329 L C -0.777 176.108 176.870 0.026 0.000 1.035 329 L CA -0.485 54.499 54.840 0.240 0.000 0.820 329 L CB 0.585 42.901 42.059 0.428 0.000 1.204 329 L HN 0.484 nan 8.230 nan 0.000 0.424 330 L N 3.819 124.868 121.223 -0.290 0.000 2.325 330 L HA 0.606 4.942 4.340 -0.006 0.000 0.279 330 L C -0.699 175.657 176.870 -0.857 0.000 1.054 330 L CA -0.119 54.508 54.840 -0.355 0.000 0.804 330 L CB 1.019 42.951 42.059 -0.211 0.000 1.200 330 L HN 0.307 nan 8.230 nan 0.000 0.436 331 F N 0.114 119.894 119.950 -0.283 0.000 2.601 331 F HA 0.503 5.026 4.527 -0.007 0.000 0.309 331 F C -0.230 175.305 175.800 -0.440 0.000 1.089 331 F CA -0.719 57.066 58.000 -0.357 0.000 0.940 331 F CB 1.989 40.669 39.000 -0.534 0.000 1.273 331 F HN 0.370 nan 8.300 nan 0.000 0.450 332 E N 1.508 121.691 120.200 -0.029 0.000 2.234 332 E HA 0.667 5.013 4.350 -0.006 0.000 0.266 332 E C -1.892 174.722 176.600 0.023 0.000 0.877 332 E CA -0.452 55.926 56.400 -0.036 0.000 0.758 332 E CB 1.832 31.540 29.700 0.012 0.000 1.170 332 E HN 0.749 nan 8.360 nan 0.000 0.415 333 C N 3.482 122.799 119.300 0.028 0.000 2.498 333 C HA 0.253 4.709 4.460 -0.006 0.000 0.316 333 C C 1.292 176.335 174.990 0.089 0.000 1.209 333 C CA -0.534 58.523 59.018 0.065 0.000 1.518 333 C CB 1.689 29.490 27.740 0.102 0.000 2.147 333 C HN 0.889 nan 8.230 nan 0.000 0.483 334 Q N 0.972 120.822 119.800 0.083 0.000 2.167 334 Q HA -0.010 4.326 4.340 -0.006 0.000 0.202 334 Q C 0.201 176.261 176.000 0.100 0.000 0.970 334 Q CA 1.009 56.859 55.803 0.078 0.000 0.855 334 Q CB 0.155 28.928 28.738 0.058 0.000 0.911 334 Q HN 0.580 nan 8.270 nan 0.000 0.438 335 I N 1.213 121.871 120.570 0.146 0.000 2.312 335 I HA 0.088 4.254 4.170 -0.006 0.000 0.290 335 I C 0.830 177.091 176.117 0.240 0.000 1.008 335 I CA 0.077 61.492 61.300 0.192 0.000 1.226 335 I CB 1.396 39.531 38.000 0.225 0.000 1.371 335 I HN 0.030 nan 8.210 nan 0.000 0.468 336 K N 3.747 124.252 120.400 0.175 0.000 2.262 336 K HA 0.073 4.389 4.320 -0.006 0.000 0.200 336 K C 0.380 177.079 176.600 0.166 0.000 1.049 336 K CA 0.591 56.967 56.287 0.148 0.000 0.979 336 K CB 0.785 33.353 32.500 0.113 0.000 0.773 336 K HN 0.619 nan 8.250 nan 0.000 0.474 337 E N 0.690 121.013 120.200 0.205 0.000 2.397 337 E HA 0.245 4.591 4.350 -0.006 0.000 0.293 337 E C -1.902 174.815 176.600 0.194 0.000 0.930 337 E CA -0.363 56.166 56.400 0.216 0.000 0.793 337 E CB 1.429 31.210 29.700 0.135 0.000 1.259 337 E HN 0.019 nan 8.360 nan 0.000 0.406 338 I N 3.035 123.738 120.570 0.221 0.000 2.648 338 I HA 0.429 4.595 4.170 -0.006 0.000 0.304 338 I C 0.194 176.359 176.117 0.080 0.000 1.009 338 I CA -0.519 60.830 61.300 0.082 0.000 1.114 338 I CB 1.678 39.621 38.000 -0.095 0.000 1.293 338 I HN 0.765 nan 8.210 nan 0.000 0.449 339 S N 5.321 121.046 115.700 0.042 0.000 2.580 339 S HA 0.073 4.539 4.470 -0.006 0.000 0.266 339 S C 0.931 175.572 174.600 0.068 0.000 1.354 339 S CA -0.118 58.107 58.200 0.042 0.000 1.008 339 S CB 1.022 64.230 63.200 0.012 0.000 0.898 339 S HN 0.839 nan 8.310 nan 0.000 0.555 340 R N 0.442 120.979 120.500 0.061 0.000 2.100 340 R HA 0.200 4.536 4.340 -0.006 0.000 0.220 340 R C 0.642 177.004 176.300 0.103 0.000 1.091 340 R CA 0.540 56.689 56.100 0.082 0.000 0.986 340 R CB -0.380 29.960 30.300 0.067 0.000 0.888 340 R HN 0.577 nan 8.270 nan 0.000 0.444 341 V N 1.935 121.875 119.914 0.043 0.000 2.649 341 V HA 0.356 4.472 4.120 -0.006 0.000 0.292 341 V C -0.628 175.551 176.094 0.143 0.000 1.055 341 V CA -0.335 61.968 62.300 0.006 0.000 1.023 341 V CB 0.796 32.502 31.823 -0.196 0.000 0.992 341 V HN 0.280 nan 8.190 nan 0.000 0.480 342 F N 4.864 124.884 119.950 0.116 0.000 2.790 342 F HA 0.795 5.318 4.527 -0.007 0.000 0.337 342 F C -0.536 175.420 175.800 0.260 0.000 1.163 342 F CA -1.652 56.432 58.000 0.140 0.000 0.997 342 F CB 1.397 40.435 39.000 0.063 0.000 1.437 342 F HN 0.280 nan 8.300 nan 0.000 0.512 343 R N 1.177 121.986 120.500 0.516 0.000 2.393 343 R HA 0.546 4.882 4.340 -0.006 0.000 0.310 343 R C -0.947 175.682 176.300 0.548 0.000 0.968 343 R CA -0.854 55.497 56.100 0.419 0.000 0.867 343 R CB 1.923 32.450 30.300 0.379 0.000 1.124 343 R HN 0.676 nan 8.270 nan 0.000 0.450 344 R N 2.901 123.635 120.500 0.389 0.000 2.460 344 R HA 0.323 4.659 4.340 -0.006 0.000 0.303 344 R C -0.545 175.910 176.300 0.259 0.000 0.968 344 R CA -0.588 55.739 56.100 0.379 0.000 0.889 344 R CB 1.357 31.842 30.300 0.308 0.000 1.123 344 R HN 0.540 nan 8.270 nan 0.000 0.455 345 M N 3.655 123.235 119.600 -0.033 0.000 2.185 345 M HA 0.297 4.773 4.480 -0.006 0.000 0.357 345 M C -0.116 175.744 176.300 -0.732 0.000 1.260 345 M CA 0.066 54.900 55.300 -0.777 0.000 1.124 345 M CB 1.078 33.229 32.600 -0.747 0.000 1.600 345 M HN 0.840 nan 8.290 nan 0.000 0.467 346 G N 4.696 112.799 108.800 -1.162 0.000 2.583 346 G HA2 0.729 4.686 3.960 -0.006 0.000 0.280 346 G HA3 0.729 4.686 3.960 -0.006 0.000 0.280 346 G C -2.968 171.389 174.900 -0.905 0.000 1.376 346 G CA -1.024 43.123 45.100 -1.588 0.000 1.043 346 G HN 0.519 nan 8.290 nan 0.000 0.538 347 P HA 0.291 nan 4.420 nan 0.000 0.285 347 P C -0.921 176.294 177.300 -0.142 0.000 1.280 347 P CA -0.670 62.226 63.100 -0.339 0.000 0.862 347 P CB 1.273 32.821 31.700 -0.254 0.000 1.153 348 Q N 0.548 120.276 119.800 -0.121 0.000 2.315 348 Q HA 0.004 4.340 4.340 -0.006 0.000 0.289 348 Q C 1.057 177.061 176.000 0.006 0.000 1.044 348 Q CA 0.170 55.933 55.803 -0.066 0.000 0.920 348 Q CB -0.135 28.506 28.738 -0.163 0.000 1.214 348 Q HN 0.488 nan 8.270 nan 0.000 0.392 349 F N 1.646 121.647 119.950 0.086 0.000 2.176 349 F HA -0.298 4.225 4.527 -0.006 0.000 0.301 349 F C 1.197 177.076 175.800 0.132 0.000 1.071 349 F CA 1.626 59.749 58.000 0.206 0.000 1.289 349 F CB -0.226 38.838 39.000 0.105 0.000 1.028 349 F HN 0.516 nan 8.300 nan 0.000 0.494 350 E N 0.389 120.152 120.200 -0.729 0.000 2.118 350 E HA -0.199 4.147 4.350 -0.006 0.000 0.195 350 E C 0.706 177.204 176.600 -0.170 0.000 0.992 350 E CA 1.467 57.571 56.400 -0.494 0.000 0.804 350 E CB -0.494 28.865 29.700 -0.569 0.000 0.741 350 E HN 0.421 nan 8.360 nan 0.000 0.458 351 D N 0.584 120.901 120.400 -0.138 0.000 2.489 351 D HA -0.048 4.588 4.640 -0.006 0.000 0.237 351 D C 0.781 177.060 176.300 -0.035 0.000 1.212 351 D CA 0.165 54.117 54.000 -0.080 0.000 1.058 351 D CB 0.044 40.789 40.800 -0.091 0.000 1.098 351 D HN 0.144 nan 8.370 nan 0.000 0.509 352 E N 2.700 122.890 120.200 -0.017 0.000 2.097 352 E HA -0.264 4.083 4.350 -0.006 0.000 0.196 352 E C 1.726 178.312 176.600 -0.023 0.000 1.000 352 E CA 0.865 57.265 56.400 0.001 0.000 0.804 352 E CB 0.235 29.942 29.700 0.011 0.000 0.740 352 E HN 0.358 nan 8.360 nan 0.000 0.454 353 R N -0.243 120.239 120.500 -0.029 0.000 2.115 353 R HA -0.058 4.278 4.340 -0.006 0.000 0.226 353 R C 1.588 177.866 176.300 -0.036 0.000 1.100 353 R CA 1.351 57.432 56.100 -0.030 0.000 0.980 353 R CB 0.034 30.318 30.300 -0.027 0.000 0.875 353 R HN 0.147 nan 8.270 nan 0.000 0.445 354 N N -0.582 118.091 118.700 -0.045 0.000 2.395 354 N HA -0.048 4.688 4.740 -0.006 0.000 0.175 354 N C 1.549 177.026 175.510 -0.054 0.000 1.029 354 N CA 0.420 53.442 53.050 -0.048 0.000 0.897 354 N CB 0.208 38.654 38.487 -0.069 0.000 0.991 354 N HN -0.071 nan 8.380 nan 0.000 0.441 355 V N 1.036 120.898 119.914 -0.086 0.000 2.343 355 V HA -0.213 3.903 4.120 -0.006 0.000 0.247 355 V C 2.297 178.295 176.094 -0.160 0.000 1.051 355 V CA 1.472 63.670 62.300 -0.170 0.000 1.036 355 V CB -0.359 31.358 31.823 -0.176 0.000 0.654 355 V HN 0.309 nan 8.190 nan 0.000 0.451 356 K N -0.121 120.215 120.400 -0.107 0.000 2.063 356 K HA -0.206 4.110 4.320 -0.006 0.000 0.208 356 K C 2.261 178.816 176.600 -0.076 0.000 1.048 356 K CA 1.521 57.750 56.287 -0.096 0.000 0.928 356 K CB -0.079 32.384 32.500 -0.061 0.000 0.713 356 K HN 0.380 nan 8.250 nan 0.000 0.442 357 K N -0.525 119.852 120.400 -0.039 0.000 2.103 357 K HA -0.118 4.199 4.320 -0.006 0.000 0.204 357 K C 1.974 178.568 176.600 -0.009 0.000 1.052 357 K CA 1.126 57.399 56.287 -0.022 0.000 0.945 357 K CB -0.164 32.335 32.500 -0.002 0.000 0.722 357 K HN 0.121 nan 8.250 nan 0.000 0.443 358 F N 1.731 121.589 119.950 -0.153 0.000 2.186 358 F HA -0.107 4.416 4.527 -0.007 0.000 0.299 358 F C 1.665 177.352 175.800 -0.188 0.000 1.090 358 F CA 1.150 59.053 58.000 -0.162 0.000 1.307 358 F CB 0.011 38.896 39.000 -0.191 0.000 1.019 358 F HN -0.104 nan 8.300 nan 0.000 0.489 359 L N -0.215 120.894 121.223 -0.190 0.000 2.313 359 L HA -0.100 4.236 4.340 -0.006 0.000 0.214 359 L C 2.506 179.248 176.870 -0.214 0.000 1.119 359 L CA 1.094 55.765 54.840 -0.282 0.000 0.809 359 L CB -0.766 41.102 42.059 -0.319 0.000 0.933 359 L HN 0.297 nan 8.230 nan 0.000 0.449 360 S N -1.011 114.592 115.700 -0.162 0.000 2.489 360 S HA 0.001 4.467 4.470 -0.006 0.000 0.228 360 S C 1.108 175.635 174.600 -0.122 0.000 0.995 360 S CA -0.104 58.026 58.200 -0.118 0.000 0.934 360 S CB -0.105 63.045 63.200 -0.083 0.000 0.771 360 S HN 0.175 nan 8.310 nan 0.000 0.522 361 R N 2.986 123.385 120.500 -0.169 0.000 2.401 361 R HA 0.270 4.606 4.340 -0.006 0.000 0.299 361 R C -0.812 175.402 176.300 -0.144 0.000 1.064 361 R CA -0.054 55.952 56.100 -0.156 0.000 1.000 361 R CB -0.514 29.661 30.300 -0.209 0.000 0.973 361 R HN 0.459 nan 8.270 nan 0.000 0.438 362 N N 2.465 121.106 118.700 -0.098 0.000 2.452 362 N HA 0.060 4.796 4.740 -0.006 0.000 0.266 362 N C -0.040 175.423 175.510 -0.079 0.000 1.209 362 N CA 0.502 53.504 53.050 -0.080 0.000 0.929 362 N CB 0.693 39.145 38.487 -0.059 0.000 1.063 362 N HN 0.206 nan 8.380 nan 0.000 0.472 363 R N 0.952 121.408 120.500 -0.073 0.000 2.922 363 R HA 0.610 4.947 4.340 -0.006 0.000 0.256 363 R C 0.120 176.379 176.300 -0.068 0.000 1.138 363 R CA -0.856 55.215 56.100 -0.048 0.000 0.995 363 R CB 0.993 31.280 30.300 -0.022 0.000 1.226 363 R HN 0.500 nan 8.270 nan 0.000 0.481 364 A N 0.350 123.121 122.820 -0.082 0.000 2.147 364 A HA 0.300 4.616 4.320 -0.006 0.000 0.211 364 A C -0.155 177.073 177.584 -0.594 0.000 1.160 364 A CA 0.724 52.548 52.037 -0.354 0.000 0.781 364 A CB 0.219 18.933 19.000 -0.477 0.000 0.842 364 A HN 0.365 nan 8.150 nan 0.000 0.475 365 F N -0.453 119.550 119.950 0.087 0.000 2.565 365 F HA 0.502 5.025 4.527 -0.007 0.000 0.313 365 F C 0.237 176.168 175.800 0.217 0.000 1.091 365 F CA -1.021 57.078 58.000 0.166 0.000 0.915 365 F CB 1.452 40.599 39.000 0.244 0.000 1.208 365 F HN -0.108 nan 8.300 nan 0.000 0.453 366 R N 2.339 123.068 120.500 0.381 0.000 2.537 366 R HA 0.153 4.489 4.340 -0.006 0.000 0.281 366 R C -2.402 174.145 176.300 0.410 0.000 0.988 366 R CA -1.100 55.188 56.100 0.312 0.000 1.077 366 R CB -0.339 30.129 30.300 0.280 0.000 0.932 366 R HN 0.222 nan 8.270 nan 0.000 0.409 367 P HA 0.052 nan 4.420 nan 0.000 0.272 367 P C -0.993 176.638 177.300 0.551 0.000 1.240 367 P CA -0.121 63.193 63.100 0.357 0.000 0.791 367 P CB 0.462 32.335 31.700 0.288 0.000 0.978 368 F N -1.561 118.590 119.950 0.334 0.000 2.650 368 F HA 0.720 5.244 4.527 -0.006 0.000 0.320 368 F C -1.015 174.764 175.800 -0.035 0.000 1.091 368 F CA -1.601 56.488 58.000 0.148 0.000 0.962 368 F CB 0.549 39.567 39.000 0.030 0.000 1.363 368 F HN -0.001 nan 8.300 nan 0.000 0.482 369 I N 1.133 121.588 120.570 -0.193 0.000 2.392 369 I HA 0.501 4.667 4.170 -0.006 0.000 0.295 369 I C -0.671 175.466 176.117 0.033 0.000 0.985 369 I CA -0.488 60.586 61.300 -0.377 0.000 1.221 369 I CB 1.727 39.327 38.000 -0.666 0.000 1.366 369 I HN 0.743 nan 8.210 nan 0.000 0.467 370 E N 5.659 125.932 120.200 0.122 0.000 2.278 370 E HA 0.245 4.591 4.350 -0.006 0.000 0.272 370 E C -0.781 175.909 176.600 0.151 0.000 0.890 370 E CA -0.564 55.910 56.400 0.122 0.000 0.770 370 E CB 1.032 30.765 29.700 0.054 0.000 1.212 370 E HN 0.672 nan 8.360 nan 0.000 0.415 371 N N 2.904 121.644 118.700 0.067 0.000 2.721 371 N HA -0.271 4.465 4.740 -0.006 0.000 0.249 371 N C 0.542 176.114 175.510 0.103 0.000 1.072 371 N CA 1.626 54.723 53.050 0.078 0.000 0.710 371 N CB -0.995 37.551 38.487 0.100 0.000 0.993 371 N HN 0.977 nan 8.380 nan 0.000 0.547 372 G N -0.652 108.191 108.800 0.073 0.000 2.284 372 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.216 372 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.216 372 G C -0.010 174.989 174.900 0.164 0.000 1.009 372 G CA 0.485 45.681 45.100 0.160 0.000 0.625 372 G HN 0.812 nan 8.290 nan 0.000 0.501 373 R N -0.819 119.711 120.500 0.051 0.000 2.892 373 R HA 0.673 5.009 4.340 -0.006 0.000 0.265 373 R C -0.529 175.630 176.300 -0.235 0.000 1.025 373 R CA -1.147 54.901 56.100 -0.086 0.000 0.982 373 R CB 1.027 31.221 30.300 -0.177 0.000 1.185 373 R HN 0.129 nan 8.270 nan 0.000 0.484 374 W N 0.730 121.850 121.300 -0.299 0.000 2.184 374 W HA 0.303 4.959 4.660 -0.006 0.000 0.338 374 W C -0.623 175.496 176.519 -0.666 0.000 1.257 374 W CA 0.347 57.503 57.345 -0.314 0.000 1.243 374 W CB 0.611 29.917 29.460 -0.257 0.000 1.122 374 W HN 0.437 nan 8.180 nan 0.000 0.585 375 W N 0.879 122.018 121.300 -0.268 0.000 3.083 375 W HA 0.669 5.326 4.660 -0.006 0.000 0.333 375 W C -0.755 175.521 176.519 -0.406 0.000 1.217 375 W CA -1.186 55.872 57.345 -0.478 0.000 1.170 375 W CB 1.220 30.054 29.460 -1.044 0.000 1.437 375 W HN 0.411 nan 8.180 nan 0.000 0.557 376 A N 1.627 124.491 122.820 0.073 0.000 2.422 376 A HA 0.813 5.129 4.320 -0.006 0.000 0.302 376 A C -1.675 175.892 177.584 -0.027 0.000 1.041 376 A CA -0.796 51.234 52.037 -0.012 0.000 0.708 376 A CB 0.602 19.558 19.000 -0.073 0.000 1.257 376 A HN 0.511 nan 8.150 nan 0.000 0.414 377 F N 1.067 121.117 119.950 0.167 0.000 2.427 377 F HA 0.498 5.022 4.527 -0.006 0.000 0.352 377 F C 0.841 176.550 175.800 -0.151 0.000 1.100 377 F CA 0.429 58.436 58.000 0.012 0.000 1.191 377 F CB 1.134 40.159 39.000 0.041 0.000 1.128 377 F HN 0.665 nan 8.300 nan 0.000 0.533 378 E N 2.192 122.200 120.200 -0.321 0.000 2.343 378 E HA 0.447 4.794 4.350 -0.006 0.000 0.270 378 E C -1.057 175.268 176.600 -0.459 0.000 0.895 378 E CA -0.855 55.254 56.400 -0.485 0.000 0.767 378 E CB 1.418 30.635 29.700 -0.805 0.000 1.248 378 E HN 0.315 nan 8.360 nan 0.000 0.440 379 M N 2.390 121.919 119.600 -0.118 0.000 2.113 379 M HA 0.405 4.881 4.480 -0.006 0.000 0.352 379 M C 0.087 176.468 176.300 0.135 0.000 1.170 379 M CA -0.202 55.119 55.300 0.034 0.000 1.053 379 M CB 0.762 33.398 32.600 0.061 0.000 1.601 379 M HN 0.392 nan 8.290 nan 0.000 0.459 380 R N 1.343 121.965 120.500 0.204 0.000 2.827 380 R HA 0.036 4.372 4.340 -0.006 0.000 0.269 380 R C 0.935 177.161 176.300 -0.124 0.000 1.048 380 R CA 0.129 56.253 56.100 0.040 0.000 1.173 380 R CB 0.839 31.098 30.300 -0.068 0.000 1.070 380 R HN 0.555 nan 8.270 nan 0.000 0.498 381 K N 0.367 120.530 120.400 -0.394 0.000 2.243 381 K HA 0.047 4.363 4.320 -0.006 0.000 0.201 381 K C -0.398 176.138 176.600 -0.107 0.000 1.051 381 K CA 0.803 56.949 56.287 -0.236 0.000 0.970 381 K CB 0.288 32.708 32.500 -0.133 0.000 0.755 381 K HN 0.341 nan 8.250 nan 0.000 0.465 382 F N -2.360 117.687 119.950 0.162 0.000 2.599 382 F HA 0.344 4.867 4.527 -0.007 0.000 0.311 382 F C 0.492 176.410 175.800 0.195 0.000 1.076 382 F CA -1.227 56.866 58.000 0.155 0.000 0.937 382 F CB 1.133 40.231 39.000 0.162 0.000 1.282 382 F HN -0.205 nan 8.300 nan 0.000 0.460 383 T N -2.977 111.819 114.554 0.402 0.000 3.040 383 T HA 0.309 4.655 4.350 -0.006 0.000 0.266 383 T C 0.169 175.112 174.700 0.405 0.000 1.005 383 T CA 0.504 62.817 62.100 0.354 0.000 0.906 383 T CB -0.493 68.497 68.868 0.204 0.000 1.082 383 T HN 0.937 nan 8.240 nan 0.000 0.531 384 T N -0.649 114.083 114.554 0.297 0.000 2.907 384 T HA 0.559 4.905 4.350 -0.006 0.000 0.292 384 T C -2.461 171.956 174.700 -0.473 0.000 1.043 384 T CA -1.873 60.247 62.100 0.035 0.000 1.003 384 T CB 2.351 71.208 68.868 -0.019 0.000 1.084 384 T HN -0.292 nan 8.240 nan 0.000 0.483 385 P HA -0.028 nan 4.420 nan 0.000 0.222 385 P C 0.881 177.654 177.300 -0.878 0.000 1.147 385 P CA 0.970 63.272 63.100 -1.330 0.000 0.790 385 P CB 0.326 31.564 31.700 -0.771 0.000 0.780 386 E N 0.535 120.280 120.200 -0.759 0.000 2.028 386 E HA -0.145 4.201 4.350 -0.006 0.000 0.191 386 E C 2.171 178.498 176.600 -0.454 0.000 0.988 386 E CA 1.078 57.014 56.400 -0.774 0.000 0.799 386 E CB -0.644 28.739 29.700 -0.529 0.000 0.755 386 E HN 0.329 nan 8.360 nan 0.000 0.447 387 E N 0.029 120.062 120.200 -0.279 0.000 2.097 387 E HA -0.216 4.130 4.350 -0.006 0.000 0.196 387 E C 2.057 178.489 176.600 -0.281 0.000 1.000 387 E CA 0.961 57.280 56.400 -0.135 0.000 0.804 387 E CB -0.354 29.382 29.700 0.060 0.000 0.740 387 E HN 0.354 nan 8.360 nan 0.000 0.454 388 G N 1.106 109.606 108.800 -0.501 0.000 2.679 388 G HA2 -0.346 3.611 3.960 -0.006 0.000 0.217 388 G HA3 -0.346 3.611 3.960 -0.006 0.000 0.217 388 G C 1.729 176.345 174.900 -0.473 0.000 1.267 388 G CA 1.835 46.487 45.100 -0.747 0.000 0.799 388 G HN 0.353 nan 8.290 nan 0.000 0.606 389 V N -0.094 119.592 119.914 -0.381 0.000 2.626 389 V HA -0.003 4.113 4.120 -0.006 0.000 0.252 389 V C 2.518 178.451 176.094 -0.268 0.000 1.067 389 V CA 2.339 64.408 62.300 -0.385 0.000 1.081 389 V CB -0.553 31.099 31.823 -0.285 0.000 0.686 389 V HN 0.412 nan 8.190 nan 0.000 0.468 390 R N 0.303 120.704 120.500 -0.165 0.000 2.083 390 R HA -0.179 4.157 4.340 -0.006 0.000 0.237 390 R C 2.643 178.964 176.300 0.035 0.000 1.137 390 R CA 2.035 58.173 56.100 0.064 0.000 0.951 390 R CB -0.614 29.699 30.300 0.023 0.000 0.851 390 R HN 0.615 nan 8.270 nan 0.000 0.434 391 S N -0.786 114.865 115.700 -0.082 0.000 2.368 391 S HA -0.176 4.290 4.470 -0.006 0.000 0.224 391 S C 1.689 176.229 174.600 -0.099 0.000 1.029 391 S CA 1.120 59.307 58.200 -0.022 0.000 0.988 391 S CB -0.371 62.861 63.200 0.053 0.000 0.838 391 S HN 0.530 nan 8.310 nan 0.000 0.462 392 Y N 1.974 121.975 120.300 -0.498 0.000 2.133 392 Y HA 0.057 4.603 4.550 -0.005 0.000 0.287 392 Y C 2.423 178.070 175.900 -0.422 0.000 1.134 392 Y CA 1.359 59.039 58.100 -0.700 0.000 1.133 392 Y CB -0.988 36.509 38.460 -1.605 0.000 0.987 392 Y HN 0.271 nan 8.280 nan 0.000 0.502 393 A N -0.741 121.816 122.820 -0.438 0.000 1.940 393 A HA -0.204 4.112 4.320 -0.006 0.000 0.219 393 A C 2.434 179.806 177.584 -0.352 0.000 1.176 393 A CA 2.040 53.753 52.037 -0.539 0.000 0.631 393 A CB -1.254 17.233 19.000 -0.855 0.000 0.814 393 A HN 0.511 nan 8.150 nan 0.000 0.446 394 S N -0.725 114.910 115.700 -0.108 0.000 2.370 394 S HA -0.156 4.311 4.470 -0.006 0.000 0.226 394 S C 2.181 176.871 174.600 0.149 0.000 1.033 394 S CA 2.175 60.453 58.200 0.131 0.000 1.011 394 S CB -0.420 62.883 63.200 0.173 0.000 0.852 394 S HN 0.917 nan 8.310 nan 0.000 0.457 395 T N -2.080 112.481 114.554 0.011 0.000 3.040 395 T HA 0.136 4.482 4.350 -0.006 0.000 0.252 395 T C 0.972 175.484 174.700 -0.314 0.000 1.064 395 T CA 0.410 62.514 62.100 0.006 0.000 1.110 395 T CB -0.208 68.713 68.868 0.087 0.000 0.921 395 T HN 0.488 nan 8.240 nan 0.000 0.480 396 H N 0.204 118.857 119.070 -0.695 0.000 2.512 396 H HA 0.179 4.733 4.556 -0.004 0.000 0.276 396 H C 1.376 176.009 175.328 -1.158 0.000 1.126 396 H CA -0.463 54.893 56.048 -1.153 0.000 1.060 396 H CB 0.036 28.987 29.762 -1.351 0.000 1.646 396 H HN 0.574 nan 8.280 nan 0.000 0.571 397 W N 1.922 122.880 121.300 -0.571 0.000 2.308 397 W HA -0.237 4.418 4.660 -0.008 0.000 0.301 397 W C 1.495 177.809 176.519 -0.342 0.000 1.220 397 W CA 1.275 58.374 57.345 -0.410 0.000 1.240 397 W CB -1.104 28.207 29.460 -0.249 0.000 1.142 397 W HN 0.373 nan 8.180 nan 0.000 0.521 398 H N -0.342 118.126 119.070 -1.004 0.000 2.457 398 H HA -0.031 4.524 4.556 -0.002 0.000 0.294 398 H C 1.708 176.809 175.328 -0.379 0.000 1.064 398 H CA 1.623 57.163 56.048 -0.846 0.000 1.330 398 H CB -1.247 27.707 29.762 -1.347 0.000 1.395 398 H HN 0.096 nan 8.280 nan 0.000 0.541 399 T N 1.094 115.335 114.554 -0.521 0.000 3.148 399 T HA 0.159 4.505 4.350 -0.006 0.000 0.253 399 T C 1.231 175.857 174.700 -0.122 0.000 1.134 399 T CA -0.206 61.771 62.100 -0.206 0.000 1.051 399 T CB -0.308 68.469 68.868 -0.153 0.000 0.959 399 T HN 0.256 nan 8.240 nan 0.000 0.525 400 L N 1.891 123.022 121.223 -0.153 0.000 3.001 400 L HA 0.420 4.756 4.340 -0.006 0.000 0.234 400 L C 0.972 177.801 176.870 -0.068 0.000 1.321 400 L CA -0.486 54.297 54.840 -0.094 0.000 1.138 400 L CB -0.853 41.117 42.059 -0.148 0.000 1.503 400 L HN 0.317 nan 8.230 nan 0.000 0.487 401 G N 0.907 109.681 108.800 -0.044 0.000 2.767 401 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.686 401 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.686 401 G C 0.351 175.247 174.900 -0.006 0.000 1.213 401 G CA -0.004 45.078 45.100 -0.031 0.000 0.803 401 G HN 0.392 nan 8.290 nan 0.000 0.603 402 K N 1.047 121.450 120.400 0.005 0.000 2.034 402 K HA -0.156 4.161 4.320 -0.006 0.000 0.214 402 K C 2.048 178.674 176.600 0.044 0.000 1.051 402 K CA 2.882 59.188 56.287 0.031 0.000 0.931 402 K CB -0.218 32.294 32.500 0.020 0.000 0.715 402 K HN 0.500 nan 8.250 nan 0.000 0.446 403 N N -0.428 118.283 118.700 0.018 0.000 2.428 403 N HA -0.045 4.692 4.740 -0.006 0.000 0.181 403 N C 1.829 177.347 175.510 0.013 0.000 1.028 403 N CA 1.423 54.483 53.050 0.017 0.000 0.877 403 N CB -0.146 38.344 38.487 0.006 0.000 1.064 403 N HN 0.232 nan 8.380 nan 0.000 0.434 404 V N -0.167 119.746 119.914 -0.002 0.000 2.392 404 V HA -0.065 4.051 4.120 -0.006 0.000 0.249 404 V C 2.377 178.357 176.094 -0.190 0.000 1.059 404 V CA 2.080 64.345 62.300 -0.059 0.000 1.051 404 V CB -1.666 30.122 31.823 -0.057 0.000 0.658 404 V HN 0.176 nan 8.190 nan 0.000 0.455 405 G N 0.057 108.818 108.800 -0.065 0.000 2.421 405 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.216 405 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.216 405 G C 1.431 176.416 174.900 0.142 0.000 1.171 405 G CA 0.948 46.082 45.100 0.057 0.000 0.775 405 G HN 0.602 nan 8.290 nan 0.000 0.543 406 E N 0.158 120.414 120.200 0.093 0.000 2.085 406 E HA -0.146 4.201 4.350 -0.006 0.000 0.194 406 E C 2.706 179.251 176.600 -0.092 0.000 0.994 406 E CA 1.209 57.592 56.400 -0.028 0.000 0.801 406 E CB -0.181 29.515 29.700 -0.006 0.000 0.743 406 E HN 0.404 nan 8.360 nan 0.000 0.453 407 S N 0.398 116.071 115.700 -0.045 0.000 2.355 407 S HA -0.116 4.350 4.470 -0.006 0.000 0.222 407 S C 1.986 176.576 174.600 -0.017 0.000 1.031 407 S CA 0.778 58.986 58.200 0.012 0.000 0.993 407 S CB -0.138 63.148 63.200 0.144 0.000 0.859 407 S HN 0.174 nan 8.310 nan 0.000 0.453 408 I N 1.493 121.935 120.570 -0.214 0.000 2.264 408 I HA -0.162 4.005 4.170 -0.006 0.000 0.248 408 I C 2.767 178.857 176.117 -0.045 0.000 1.111 408 I CA 1.224 62.387 61.300 -0.229 0.000 1.382 408 I CB -0.921 36.780 38.000 -0.498 0.000 1.060 408 I HN 0.393 nan 8.210 nan 0.000 0.418 409 R N 1.287 121.681 120.500 -0.176 0.000 2.073 409 R HA -0.205 4.131 4.340 -0.006 0.000 0.234 409 R C 2.124 178.295 176.300 -0.215 0.000 1.134 409 R CA 1.765 57.612 56.100 -0.422 0.000 0.952 409 R CB -0.035 29.622 30.300 -1.071 0.000 0.850 409 R HN 0.396 nan 8.270 nan 0.000 0.433 410 E N -1.530 118.602 120.200 -0.112 0.000 2.017 410 E HA -0.144 4.202 4.350 -0.006 0.000 0.193 410 E C -0.159 176.536 176.600 0.157 0.000 0.997 410 E CA 1.532 57.931 56.400 -0.001 0.000 0.804 410 E CB 0.069 29.786 29.700 0.028 0.000 0.757 410 E HN 0.237 nan 8.360 nan 0.000 0.448 411 Y N -1.253 119.091 120.300 0.073 0.000 2.565 411 Y HA 0.353 4.899 4.550 -0.007 0.000 0.330 411 Y C -1.866 174.210 175.900 0.293 0.000 1.150 411 Y CA -1.361 56.799 58.100 0.099 0.000 1.055 411 Y CB 1.105 39.597 38.460 0.054 0.000 1.337 411 Y HN -0.004 nan 8.280 nan 0.000 0.457 412 F N 1.847 121.328 119.950 -0.781 0.000 2.719 412 F HA 0.710 5.233 4.527 -0.006 0.000 0.309 412 F C -2.079 173.283 175.800 -0.731 0.000 1.138 412 F CA -1.022 56.672 58.000 -0.510 0.000 0.943 412 F CB 1.451 40.363 39.000 -0.147 0.000 1.304 412 F HN 0.461 nan 8.300 nan 0.000 0.445 413 E N 1.893 121.910 120.200 -0.305 0.000 2.312 413 E HA 0.662 5.009 4.350 -0.006 0.000 0.267 413 E C -1.682 174.960 176.600 0.070 0.000 0.894 413 E CA -1.106 55.151 56.400 -0.237 0.000 0.773 413 E CB 3.211 32.825 29.700 -0.144 0.000 1.241 413 E HN 0.567 nan 8.360 nan 0.000 0.432 414 I N 2.170 122.763 120.570 0.039 0.000 2.312 414 I HA 0.208 4.374 4.170 -0.006 0.000 0.290 414 I C -0.793 175.358 176.117 0.056 0.000 1.008 414 I CA -0.214 61.141 61.300 0.092 0.000 1.226 414 I CB 0.732 38.726 38.000 -0.010 0.000 1.371 414 I HN 0.436 nan 8.210 nan 0.000 0.468 415 I N 6.512 127.151 120.570 0.116 0.000 2.377 415 I HA 0.559 4.725 4.170 -0.006 0.000 0.293 415 I C 0.161 176.324 176.117 0.077 0.000 0.987 415 I CA 0.312 61.653 61.300 0.068 0.000 1.185 415 I CB 1.581 39.617 38.000 0.060 0.000 1.341 415 I HN 0.670 nan 8.210 nan 0.000 0.455 416 S N 3.610 119.319 115.700 0.015 0.000 2.688 416 S HA 0.912 5.378 4.470 -0.006 0.000 0.275 416 S C 0.095 174.660 174.600 -0.059 0.000 1.175 416 S CA -0.165 58.034 58.200 -0.002 0.000 0.818 416 S CB 1.005 64.265 63.200 0.100 0.000 1.157 416 S HN 1.464 nan 8.310 nan 0.000 0.482 417 G N 1.662 110.437 108.800 -0.042 0.000 2.582 417 G HA2 -0.355 3.601 3.960 -0.006 0.000 0.288 417 G HA3 -0.355 3.601 3.960 -0.006 0.000 0.288 417 G C 0.620 175.553 174.900 0.056 0.000 1.247 417 G CA 1.206 46.344 45.100 0.063 0.000 0.972 417 G HN 1.342 nan 8.290 nan 0.000 0.557 418 E N 0.040 120.332 120.200 0.153 0.000 2.118 418 E HA -0.110 4.236 4.350 -0.006 0.000 0.195 418 E C 2.376 179.042 176.600 0.110 0.000 0.992 418 E CA 2.168 58.694 56.400 0.210 0.000 0.804 418 E CB -0.206 29.578 29.700 0.140 0.000 0.741 418 E HN 0.510 nan 8.360 nan 0.000 0.458 419 K N -0.214 120.195 120.400 0.016 0.000 2.211 419 K HA -0.136 4.180 4.320 -0.006 0.000 0.203 419 K C 2.071 178.626 176.600 -0.074 0.000 1.050 419 K CA 0.957 57.238 56.287 -0.011 0.000 0.945 419 K CB -0.158 32.336 32.500 -0.009 0.000 0.732 419 K HN 0.219 nan 8.250 nan 0.000 0.451 420 L N 0.433 121.522 121.223 -0.223 0.000 2.056 420 L HA -0.098 4.238 4.340 -0.006 0.000 0.207 420 L C 1.733 178.409 176.870 -0.323 0.000 1.078 420 L CA 1.651 56.280 54.840 -0.351 0.000 0.749 420 L CB -0.403 41.298 42.059 -0.596 0.000 0.901 420 L HN 0.081 nan 8.230 nan 0.000 0.433 421 F N 0.285 120.231 119.950 -0.006 0.000 2.365 421 F HA -0.107 4.417 4.527 -0.006 0.000 0.300 421 F C 1.820 177.603 175.800 -0.029 0.000 1.090 421 F CA 0.904 58.892 58.000 -0.021 0.000 1.408 421 F CB -0.464 38.531 39.000 -0.009 0.000 1.060 421 F HN 0.168 nan 8.300 nan 0.000 0.534 422 K N 0.375 120.840 120.400 0.110 0.000 2.627 422 K HA 0.182 4.499 4.320 -0.006 0.000 0.212 422 K C -0.155 176.447 176.600 0.003 0.000 1.041 422 K CA 0.144 56.466 56.287 0.057 0.000 1.205 422 K CB -0.125 32.408 32.500 0.055 0.000 0.936 422 K HN 0.166 nan 8.250 nan 0.000 0.489 423 E N 1.565 121.738 120.200 -0.045 0.000 2.263 423 E HA 0.177 4.524 4.350 -0.006 0.000 0.264 423 E C -2.304 174.185 176.600 -0.184 0.000 0.923 423 E CA -2.636 53.693 56.400 -0.120 0.000 0.802 423 E CB 1.674 31.271 29.700 -0.172 0.000 1.228 423 E HN -0.040 nan 8.360 nan 0.000 0.417 424 P HA 0.008 nan 4.420 nan 0.000 0.269 424 P C 0.584 177.742 177.300 -0.237 0.000 1.601 424 P CA 0.406 63.406 63.100 -0.167 0.000 0.831 424 P CB -0.376 31.277 31.700 -0.078 0.000 1.688 425 V N -3.795 115.953 119.914 -0.277 0.000 3.380 425 V HA 0.065 4.182 4.120 -0.006 0.000 0.307 425 V C 1.952 177.978 176.094 -0.114 0.000 1.434 425 V CA 0.590 62.741 62.300 -0.247 0.000 1.075 425 V CB -0.838 30.765 31.823 -0.367 0.000 0.954 425 V HN 0.124 nan 8.190 nan 0.000 0.444 426 T N -0.634 113.884 114.554 -0.060 0.000 2.674 426 T HA -0.123 4.223 4.350 -0.006 0.000 0.265 426 T C 2.132 176.823 174.700 -0.014 0.000 1.039 426 T CA 1.910 64.010 62.100 -0.001 0.000 1.150 426 T CB -0.774 68.107 68.868 0.021 0.000 0.864 426 T HN 0.871 nan 8.240 nan 0.000 0.427 427 A N 2.159 124.965 122.820 -0.023 0.000 1.915 427 A HA -0.263 4.053 4.320 -0.006 0.000 0.220 427 A C 2.263 179.822 177.584 -0.042 0.000 1.198 427 A CA 2.376 54.397 52.037 -0.026 0.000 0.647 427 A CB -1.015 17.971 19.000 -0.023 0.000 0.825 427 A HN 0.594 nan 8.150 nan 0.000 0.456 428 E N -0.412 119.753 120.200 -0.057 0.000 2.208 428 E HA 0.010 4.356 4.350 -0.006 0.000 0.193 428 E C 1.925 178.479 176.600 -0.075 0.000 0.988 428 E CA 0.634 56.986 56.400 -0.082 0.000 0.828 428 E CB -0.241 29.399 29.700 -0.100 0.000 0.763 428 E HN 0.674 nan 8.360 nan 0.000 0.478 429 L N -0.393 120.802 121.223 -0.048 0.000 2.027 429 L HA -0.204 4.132 4.340 -0.006 0.000 0.206 429 L C 2.282 179.143 176.870 -0.015 0.000 1.074 429 L CA 0.763 55.590 54.840 -0.021 0.000 0.745 429 L CB -0.479 41.599 42.059 0.033 0.000 0.898 429 L HN 0.278 nan 8.230 nan 0.000 0.433 430 C N 0.030 119.323 119.300 -0.012 0.000 2.386 430 C HA -0.228 4.228 4.460 -0.006 0.000 0.279 430 C C 2.806 177.780 174.990 -0.027 0.000 1.208 430 C CA 1.334 60.343 59.018 -0.016 0.000 1.747 430 C CB -0.670 27.060 27.740 -0.017 0.000 2.046 430 C HN 0.537 nan 8.230 nan 0.000 0.453 431 E N 0.530 120.705 120.200 -0.041 0.000 2.065 431 E HA -0.272 4.074 4.350 -0.006 0.000 0.201 431 E C 2.095 178.663 176.600 -0.053 0.000 1.016 431 E CA 1.893 58.262 56.400 -0.051 0.000 0.818 431 E CB -0.617 29.041 29.700 -0.070 0.000 0.749 431 E HN 0.621 nan 8.360 nan 0.000 0.453 432 M N -0.945 118.617 119.600 -0.063 0.000 2.149 432 M HA -0.149 4.328 4.480 -0.006 0.000 0.261 432 M C 1.648 177.929 176.300 -0.032 0.000 1.064 432 M CA 1.633 56.895 55.300 -0.063 0.000 1.102 432 M CB 0.004 32.556 32.600 -0.080 0.000 1.369 432 M HN 0.166 nan 8.290 nan 0.000 0.408 433 M N -0.667 118.921 119.600 -0.019 0.000 2.495 433 M HA 0.179 4.656 4.480 -0.006 0.000 0.237 433 M C 0.940 177.237 176.300 -0.005 0.000 1.131 433 M CA 0.600 55.898 55.300 -0.003 0.000 1.032 433 M CB 0.205 32.810 32.600 0.009 0.000 1.513 433 M HN 0.580 nan 8.290 nan 0.000 0.488 434 G N 1.788 110.580 108.800 -0.013 0.000 2.246 434 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.273 434 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.273 434 G C -0.033 174.861 174.900 -0.010 0.000 1.055 434 G CA -0.182 44.911 45.100 -0.012 0.000 0.851 434 G HN 0.337 nan 8.290 nan 0.000 0.500 435 V N -0.358 119.549 119.914 -0.012 0.000 2.811 435 V HA 0.370 4.486 4.120 -0.006 0.000 0.302 435 V C 0.788 176.874 176.094 -0.014 0.000 1.063 435 V CA 0.452 62.745 62.300 -0.012 0.000 1.088 435 V CB 1.305 33.120 31.823 -0.013 0.000 0.982 435 V HN 0.442 nan 8.190 nan 0.000 0.485 436 K N 3.702 124.095 120.400 -0.013 0.000 2.592 436 K HA 0.489 4.805 4.320 -0.006 0.000 0.212 436 K C -1.209 175.382 176.600 -0.014 0.000 1.013 436 K CA -0.711 55.568 56.287 -0.013 0.000 1.034 436 K CB 0.747 33.241 32.500 -0.010 0.000 1.292 436 K HN 0.797 nan 8.250 nan 0.000 0.521 437 D N 0.000 120.391 120.400 -0.016 0.000 6.856 437 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 437 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 437 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683