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 2i3g_1_A DATA FIRST_RESID 6 DATA SEQUENCE VANATKVAVA GASGYAGGEI LRLLLGHPAY ADGRLRIGAL TAATSAGSTL DATA SEQUENCE GEHHPHLTPL AHRVVEPTEA AVLGGHDAVF LALPHGHSAV LAQQLSPETL DATA SEQUENCE IIDCGADFRL TDAAVWERFY GSSHAGSWPY GLPELPGARD QLRGTRRIAV DATA SEQUENCE PGCYPTAALL ALFPALAADL IEPAVTVVAV SGTSGAGRAA TTDLLGAEVI DATA SEQUENCE GSARAYNIAG VHRHTPEIAQ GLRAVTDRDV SVSFTPVLIP ASRGILATCT DATA SEQUENCE ARTRSPLSQL RAAYEKAYHA EPFIYLMPEG QLPRTGAVIG SNAAHIAVAV DATA SEQUENCE DEDAQTFVAI AAIDNLVKGT AGAAVQSMNL ALGWPETDGL SVVGVAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.192 176.094 0.163 0.000 1.182 6 V CA 0.000 62.390 62.300 0.150 0.000 1.235 6 V CB 0.000 31.939 31.823 0.194 0.000 1.184 7 A N 3.608 126.524 122.820 0.161 0.000 2.462 7 A HA 0.462 4.783 4.320 0.002 0.000 0.243 7 A C 1.160 178.984 177.584 0.401 0.000 1.076 7 A CA 0.547 52.686 52.037 0.170 0.000 0.773 7 A CB 0.158 19.117 19.000 -0.068 0.000 1.010 7 A HN 1.095 nan 8.150 nan 0.000 0.493 8 N N 1.250 120.094 118.700 0.239 0.000 2.454 8 N HA 0.267 5.008 4.740 0.002 0.000 0.177 8 N C 0.011 175.643 175.510 0.203 0.000 1.049 8 N CA 0.985 54.156 53.050 0.201 0.000 0.887 8 N CB 0.537 39.087 38.487 0.104 0.000 1.095 8 N HN 0.962 nan 8.380 nan 0.000 0.446 9 A N 0.212 123.151 122.820 0.198 0.000 2.500 9 A HA 0.529 4.850 4.320 0.002 0.000 0.288 9 A C -1.367 176.300 177.584 0.137 0.000 1.045 9 A CA -0.549 51.584 52.037 0.160 0.000 0.830 9 A CB 0.798 19.848 19.000 0.083 0.000 1.337 9 A HN 0.074 nan 8.150 nan 0.000 0.400 10 T N 2.292 116.952 114.554 0.177 0.000 2.840 10 T HA 0.428 4.779 4.350 0.002 0.000 0.287 10 T C -0.407 174.364 174.700 0.119 0.000 0.991 10 T CA -0.432 61.736 62.100 0.114 0.000 0.964 10 T CB 1.326 70.244 68.868 0.083 0.000 0.954 10 T HN 0.608 nan 8.240 nan 0.000 0.438 11 K N 3.348 123.800 120.400 0.087 0.000 2.240 11 K HA 0.586 4.907 4.320 0.002 0.000 0.271 11 K C -0.301 176.419 176.600 0.199 0.000 1.018 11 K CA -0.693 55.664 56.287 0.117 0.000 0.874 11 K CB 0.744 33.255 32.500 0.019 0.000 1.098 11 K HN 0.523 nan 8.250 nan 0.000 0.458 12 V N 1.134 121.197 119.914 0.248 0.000 2.513 12 V HA 0.845 4.966 4.120 0.002 0.000 0.299 12 V C -0.388 175.828 176.094 0.204 0.000 1.035 12 V CA -0.783 61.658 62.300 0.234 0.000 0.889 12 V CB 1.173 33.154 31.823 0.262 0.000 0.988 12 V HN 0.820 nan 8.190 nan 0.000 0.440 13 A N 4.009 126.838 122.820 0.015 0.000 2.311 13 A HA 0.931 5.252 4.320 0.002 0.000 0.334 13 A C -0.602 176.997 177.584 0.025 0.000 1.139 13 A CA -0.792 51.126 52.037 -0.198 0.000 0.830 13 A CB 1.981 20.569 19.000 -0.686 0.000 1.234 13 A HN 1.422 nan 8.150 nan 0.000 0.483 14 V N 1.166 121.075 119.914 -0.007 0.000 2.447 14 V HA 0.576 4.697 4.120 0.002 0.000 0.292 14 V C 0.311 176.407 176.094 0.002 0.000 1.021 14 V CA -0.385 61.944 62.300 0.049 0.000 0.850 14 V CB 1.049 32.868 31.823 -0.007 0.000 1.005 14 V HN 1.205 nan 8.190 nan 0.000 0.426 15 A N 3.270 126.105 122.820 0.025 0.000 2.328 15 A HA 0.699 5.020 4.320 0.002 0.000 0.284 15 A C 1.146 178.733 177.584 0.005 0.000 1.160 15 A CA 0.372 52.409 52.037 -0.001 0.000 0.818 15 A CB 0.475 19.479 19.000 0.007 0.000 1.087 15 A HN 2.195 nan 8.150 nan 0.000 0.504 16 G N 0.742 109.524 108.800 -0.030 0.000 2.212 16 G HA2 0.085 4.046 3.960 0.002 0.000 0.255 16 G HA3 0.085 4.046 3.960 0.002 0.000 0.255 16 G C 0.867 175.758 174.900 -0.016 0.000 1.062 16 G CA 0.596 45.676 45.100 -0.034 0.000 0.815 16 G HN 1.929 nan 8.290 nan 0.000 0.497 17 A N 0.087 122.891 122.820 -0.027 0.000 2.015 17 A HA 0.234 4.556 4.320 0.002 0.000 0.219 17 A C 2.565 180.214 177.584 0.107 0.000 1.163 17 A CA 2.401 54.446 52.037 0.013 0.000 0.646 17 A CB -0.444 18.548 19.000 -0.013 0.000 0.806 17 A HN 1.743 nan 8.150 nan 0.000 0.448 18 S N -0.754 114.901 115.700 -0.074 0.000 2.527 18 S HA 0.301 4.772 4.470 0.002 0.000 0.222 18 S C 1.130 175.629 174.600 -0.169 0.000 0.985 18 S CA 0.254 58.287 58.200 -0.279 0.000 0.921 18 S CB -0.478 62.300 63.200 -0.704 0.000 0.772 18 S HN 0.639 nan 8.310 nan 0.000 0.529 19 G N -0.195 108.595 108.800 -0.016 0.000 2.557 19 G HA2 0.453 4.414 3.960 0.002 0.000 0.292 19 G HA3 0.453 4.414 3.960 0.002 0.000 0.292 19 G C 0.098 175.091 174.900 0.155 0.000 1.237 19 G CA -0.612 44.462 45.100 -0.045 0.000 0.978 19 G HN 0.130 nan 8.290 nan 0.000 0.498 20 Y N 0.362 120.745 120.300 0.138 0.000 2.133 20 Y HA -0.034 4.518 4.550 0.003 0.000 0.287 20 Y C 3.113 179.043 175.900 0.049 0.000 1.134 20 Y CA 1.199 59.370 58.100 0.118 0.000 1.133 20 Y CB -1.006 37.493 38.460 0.065 0.000 0.987 20 Y HN 0.436 nan 8.280 nan 0.000 0.502 21 A N 0.149 123.090 122.820 0.202 0.000 1.883 21 A HA -0.160 4.162 4.320 0.002 0.000 0.217 21 A C 2.647 180.247 177.584 0.025 0.000 1.186 21 A CA 2.037 54.130 52.037 0.094 0.000 0.624 21 A CB -1.510 17.547 19.000 0.095 0.000 0.822 21 A HN 0.478 nan 8.150 nan 0.000 0.444 22 G N -0.769 108.055 108.800 0.039 0.000 2.418 22 G HA2 0.021 3.982 3.960 0.002 0.000 0.217 22 G HA3 0.021 3.982 3.960 0.002 0.000 0.217 22 G C 1.538 176.375 174.900 -0.105 0.000 1.158 22 G CA 1.283 46.373 45.100 -0.016 0.000 0.771 22 G HN 0.740 nan 8.290 nan 0.000 0.545 23 G N 0.501 109.217 108.800 -0.141 0.000 2.418 23 G HA2 -0.169 3.792 3.960 0.002 0.000 0.217 23 G HA3 -0.169 3.792 3.960 0.002 0.000 0.217 23 G C 1.640 176.386 174.900 -0.255 0.000 1.158 23 G CA 1.335 46.076 45.100 -0.599 0.000 0.771 23 G HN 0.494 nan 8.290 nan 0.000 0.545 24 E N 0.365 120.502 120.200 -0.106 0.000 2.107 24 E HA 0.011 4.362 4.350 0.002 0.000 0.191 24 E C 2.432 178.945 176.600 -0.146 0.000 0.982 24 E CA 0.439 56.789 56.400 -0.083 0.000 0.809 24 E CB -0.288 29.381 29.700 -0.051 0.000 0.756 24 E HN 0.507 nan 8.360 nan 0.000 0.459 25 I N 0.217 120.664 120.570 -0.206 0.000 2.163 25 I HA -0.313 3.858 4.170 0.002 0.000 0.243 25 I C 2.204 178.125 176.117 -0.326 0.000 1.085 25 I CA 1.057 62.144 61.300 -0.354 0.000 1.347 25 I CB -0.280 37.367 38.000 -0.587 0.000 1.044 25 I HN 0.166 nan 8.210 nan 0.000 0.408 26 L N -0.032 121.022 121.223 -0.281 0.000 2.046 26 L HA -0.227 4.114 4.340 0.002 0.000 0.208 26 L C 2.768 179.500 176.870 -0.230 0.000 1.077 26 L CA 1.307 55.994 54.840 -0.255 0.000 0.747 26 L CB -0.621 41.293 42.059 -0.242 0.000 0.896 26 L HN 0.205 nan 8.230 nan 0.000 0.432 27 R N 0.514 120.902 120.500 -0.187 0.000 2.096 27 R HA -0.191 4.150 4.340 0.002 0.000 0.240 27 R C 2.310 178.545 176.300 -0.109 0.000 1.139 27 R CA 1.625 57.651 56.100 -0.124 0.000 0.952 27 R CB -0.247 30.034 30.300 -0.033 0.000 0.854 27 R HN 0.317 nan 8.270 nan 0.000 0.436 28 L N 0.398 121.559 121.223 -0.103 0.000 2.109 28 L HA -0.136 4.205 4.340 0.002 0.000 0.207 28 L C 2.386 179.244 176.870 -0.021 0.000 1.086 28 L CA 0.771 55.580 54.840 -0.052 0.000 0.760 28 L CB -0.280 41.750 42.059 -0.048 0.000 0.910 28 L HN 0.261 nan 8.230 nan 0.000 0.437 29 L N -0.477 120.686 121.223 -0.101 0.000 2.046 29 L HA -0.226 4.115 4.340 0.002 0.000 0.208 29 L C 2.505 179.245 176.870 -0.217 0.000 1.077 29 L CA 1.155 55.939 54.840 -0.093 0.000 0.747 29 L CB -0.467 41.494 42.059 -0.163 0.000 0.896 29 L HN 0.270 nan 8.230 nan 0.000 0.432 30 L N -0.311 120.690 121.223 -0.371 0.000 2.127 30 L HA -0.164 4.177 4.340 0.002 0.000 0.211 30 L C 2.328 179.089 176.870 -0.180 0.000 1.089 30 L CA 1.349 55.865 54.840 -0.539 0.000 0.757 30 L CB -0.808 41.029 42.059 -0.369 0.000 0.899 30 L HN 0.336 nan 8.230 nan 0.000 0.434 31 G N -2.888 105.884 108.800 -0.046 0.000 3.042 31 G HA2 -0.095 3.866 3.960 0.002 0.000 0.212 31 G HA3 -0.095 3.866 3.960 0.002 0.000 0.212 31 G C 0.536 175.500 174.900 0.106 0.000 1.166 31 G CA -0.280 44.843 45.100 0.039 0.000 0.767 31 G HN 0.236 nan 8.290 nan 0.000 0.546 32 H N 1.782 120.885 119.070 0.055 0.000 2.764 32 H HA 0.134 4.692 4.556 0.002 0.000 0.341 32 H C -1.235 174.161 175.328 0.114 0.000 1.072 32 H CA -1.584 54.524 56.048 0.100 0.000 1.444 32 H CB 2.203 32.046 29.762 0.136 0.000 1.458 32 H HN -0.007 nan 8.280 nan 0.000 0.572 33 P HA -0.108 nan 4.420 nan 0.000 0.222 33 P C 0.978 178.366 177.300 0.147 0.000 1.147 33 P CA 1.328 64.481 63.100 0.088 0.000 0.790 33 P CB 0.113 31.784 31.700 -0.049 0.000 0.780 34 A N -0.974 122.062 122.820 0.359 0.000 1.968 34 A HA -0.183 4.138 4.320 0.002 0.000 0.217 34 A C 2.278 179.917 177.584 0.091 0.000 1.169 34 A CA 0.922 52.973 52.037 0.023 0.000 0.638 34 A CB -1.675 17.156 19.000 -0.281 0.000 0.812 34 A HN 0.122 nan 8.150 nan 0.000 0.446 35 Y N 0.673 121.027 120.300 0.090 0.000 2.163 35 Y HA -0.077 4.475 4.550 0.002 0.000 0.288 35 Y C 2.611 178.535 175.900 0.040 0.000 1.136 35 Y CA 1.245 59.381 58.100 0.060 0.000 1.147 35 Y CB -0.470 38.036 38.460 0.077 0.000 0.987 35 Y HN 0.299 nan 8.280 nan 0.000 0.509 36 A N 0.269 123.151 122.820 0.103 0.000 1.902 36 A HA -0.201 4.121 4.320 0.002 0.000 0.217 36 A C 1.674 179.213 177.584 -0.075 0.000 1.181 36 A CA 1.975 54.013 52.037 0.002 0.000 0.623 36 A CB -0.856 18.185 19.000 0.068 0.000 0.818 36 A HN 0.668 nan 8.150 nan 0.000 0.443 37 D N -2.447 117.915 120.400 -0.064 0.000 2.340 37 D HA 0.297 4.938 4.640 0.002 0.000 0.217 37 D C 1.072 177.316 176.300 -0.094 0.000 1.081 37 D CA 0.844 54.797 54.000 -0.079 0.000 0.842 37 D CB -0.411 40.342 40.800 -0.077 0.000 0.934 37 D HN 0.784 nan 8.370 nan 0.000 0.511 38 G N 1.210 109.938 108.800 -0.119 0.000 2.176 38 G HA2 -0.394 3.567 3.960 0.002 0.000 0.253 38 G HA3 -0.394 3.567 3.960 0.002 0.000 0.253 38 G C 1.139 176.008 174.900 -0.051 0.000 0.979 38 G CA 0.318 45.354 45.100 -0.107 0.000 0.641 38 G HN 0.495 nan 8.290 nan 0.000 0.530 39 R N -0.515 119.957 120.500 -0.048 0.000 2.193 39 R HA 0.416 4.757 4.340 0.002 0.000 0.213 39 R C 1.010 177.393 176.300 0.139 0.000 1.055 39 R CA 0.811 56.914 56.100 0.004 0.000 0.995 39 R CB 0.014 30.232 30.300 -0.137 0.000 0.893 39 R HN 0.488 nan 8.270 nan 0.000 0.459 40 L N 1.203 122.504 121.223 0.131 0.000 2.356 40 L HA 0.488 4.829 4.340 0.002 0.000 0.277 40 L C -1.314 175.668 176.870 0.187 0.000 0.996 40 L CA -0.788 54.188 54.840 0.227 0.000 0.822 40 L CB 1.441 43.651 42.059 0.253 0.000 1.256 40 L HN -0.035 nan 8.230 nan 0.000 0.413 41 R N 5.369 125.977 120.500 0.180 0.000 2.534 41 R HA 0.576 4.917 4.340 0.002 0.000 0.301 41 R C -1.092 175.333 176.300 0.209 0.000 0.961 41 R CA -0.591 55.609 56.100 0.168 0.000 0.871 41 R CB 2.230 32.587 30.300 0.094 0.000 1.170 41 R HN 0.582 nan 8.270 nan 0.000 0.446 42 I N 2.669 123.386 120.570 0.244 0.000 2.312 42 I HA 0.254 4.425 4.170 0.002 0.000 0.291 42 I C 0.928 177.149 176.117 0.172 0.000 1.031 42 I CA 0.001 61.416 61.300 0.192 0.000 1.293 42 I CB 1.316 39.405 38.000 0.147 0.000 1.403 42 I HN 0.794 nan 8.210 nan 0.000 0.484 43 G N 4.356 113.282 108.800 0.211 0.000 3.227 43 G HA2 0.592 4.553 3.960 0.002 0.000 0.171 43 G HA3 0.592 4.553 3.960 0.002 0.000 0.171 43 G C -0.037 174.977 174.900 0.190 0.000 1.463 43 G CA -0.331 44.945 45.100 0.293 0.000 1.016 43 G HN 0.689 nan 8.290 nan 0.000 0.594 44 A N -0.576 122.365 122.820 0.202 0.000 2.511 44 A HA 0.522 4.843 4.320 0.002 0.000 0.242 44 A C -0.272 177.274 177.584 -0.062 0.000 1.069 44 A CA 0.219 52.264 52.037 0.014 0.000 0.763 44 A CB -0.277 18.698 19.000 -0.043 0.000 1.001 44 A HN 0.421 nan 8.150 nan 0.000 0.498 45 L N 3.380 124.583 121.223 -0.034 0.000 2.342 45 L HA 0.481 4.823 4.340 0.002 0.000 0.276 45 L C 0.390 177.232 176.870 -0.047 0.000 0.997 45 L CA -0.418 54.397 54.840 -0.041 0.000 0.838 45 L CB 1.700 43.739 42.059 -0.033 0.000 1.224 45 L HN 0.912 nan 8.230 nan 0.000 0.416 46 T N 0.344 114.865 114.554 -0.055 0.000 2.924 46 T HA 0.946 5.297 4.350 0.002 0.000 0.291 46 T C -0.319 174.335 174.700 -0.076 0.000 1.045 46 T CA -0.298 61.767 62.100 -0.058 0.000 1.015 46 T CB 2.806 71.643 68.868 -0.051 0.000 1.103 46 T HN 0.686 nan 8.240 nan 0.000 0.496 47 A N 0.800 123.568 122.820 -0.086 0.000 2.765 47 A HA 0.991 5.312 4.320 0.002 0.000 0.305 47 A C 0.514 178.040 177.584 -0.098 0.000 1.229 47 A CA -0.296 51.674 52.037 -0.111 0.000 0.653 47 A CB 0.419 19.319 19.000 -0.167 0.000 1.375 47 A HN 1.446 nan 8.150 nan 0.000 0.540 48 A N -1.181 121.576 122.820 -0.105 0.000 2.930 48 A HA 0.425 4.746 4.320 0.002 0.000 0.213 48 A C 1.990 179.537 177.584 -0.062 0.000 2.276 48 A CA 1.729 53.716 52.037 -0.084 0.000 1.182 48 A CB -1.312 17.631 19.000 -0.095 0.000 1.301 48 A HN 1.725 nan 8.150 nan 0.000 0.481 49 T N -2.174 112.346 114.554 -0.056 0.000 2.995 49 T HA -0.037 4.314 4.350 0.002 0.000 0.269 49 T C 1.670 176.357 174.700 -0.022 0.000 1.091 49 T CA 1.766 63.846 62.100 -0.032 0.000 1.128 49 T CB -0.376 68.479 68.868 -0.023 0.000 0.891 49 T HN 0.189 nan 8.240 nan 0.000 0.492 50 S N 1.676 117.345 115.700 -0.050 0.000 2.474 50 S HA 0.377 4.848 4.470 0.002 0.000 0.235 50 S C 1.329 175.922 174.600 -0.013 0.000 0.997 50 S CA 0.255 58.434 58.200 -0.035 0.000 0.949 50 S CB -0.626 62.416 63.200 -0.263 0.000 0.766 50 S HN 0.909 nan 8.310 nan 0.000 0.517 51 A N 0.739 123.540 122.820 -0.032 0.000 2.565 51 A HA 0.435 4.756 4.320 0.002 0.000 0.237 51 A C 1.547 179.135 177.584 0.008 0.000 1.053 51 A CA 0.639 52.666 52.037 -0.017 0.000 0.755 51 A CB -0.617 18.371 19.000 -0.021 0.000 0.980 51 A HN 0.905 nan 8.150 nan 0.000 0.506 52 G N 1.140 109.948 108.800 0.014 0.000 2.258 52 G HA2 -0.176 3.786 3.960 0.002 0.000 0.233 52 G HA3 -0.176 3.786 3.960 0.002 0.000 0.233 52 G C 0.699 175.619 174.900 0.034 0.000 1.006 52 G CA 0.820 45.932 45.100 0.021 0.000 0.620 52 G HN 2.187 nan 8.290 nan 0.000 0.511 53 S N 0.547 116.284 115.700 0.060 0.000 2.652 53 S HA 0.684 5.155 4.470 0.002 0.000 0.270 53 S C 0.485 175.134 174.600 0.081 0.000 1.243 53 S CA 0.714 58.963 58.200 0.081 0.000 0.999 53 S CB 1.525 64.829 63.200 0.173 0.000 0.973 53 S HN 1.604 nan 8.310 nan 0.000 0.544 54 T N -0.485 114.101 114.554 0.054 0.000 2.899 54 T HA 0.376 4.727 4.350 0.002 0.000 0.284 54 T C 0.954 175.716 174.700 0.103 0.000 1.004 54 T CA -0.783 61.347 62.100 0.050 0.000 1.043 54 T CB 0.774 69.658 68.868 0.028 0.000 1.013 54 T HN 0.523 nan 8.240 nan 0.000 0.518 55 L N 2.357 123.628 121.223 0.079 0.000 2.131 55 L HA 0.188 4.530 4.340 0.002 0.000 0.210 55 L C 2.568 179.501 176.870 0.106 0.000 1.092 55 L CA 2.183 57.100 54.840 0.128 0.000 0.759 55 L CB -1.133 40.958 42.059 0.052 0.000 0.903 55 L HN 1.010 nan 8.230 nan 0.000 0.435 56 G N -1.205 107.621 108.800 0.044 0.000 2.450 56 G HA2 -0.270 3.692 3.960 0.002 0.000 0.220 56 G HA3 -0.270 3.692 3.960 0.002 0.000 0.220 56 G C 1.396 176.276 174.900 -0.032 0.000 1.130 56 G CA 0.780 45.895 45.100 0.024 0.000 0.760 56 G HN 0.531 nan 8.290 nan 0.000 0.557 57 E N -0.453 119.673 120.200 -0.122 0.000 2.409 57 E HA -0.071 4.280 4.350 0.002 0.000 0.198 57 E C 1.791 178.080 176.600 -0.518 0.000 1.024 57 E CA 0.674 56.885 56.400 -0.316 0.000 0.861 57 E CB -0.010 29.441 29.700 -0.415 0.000 0.788 57 E HN 0.607 nan 8.360 nan 0.000 0.521 58 H N -1.712 117.288 119.070 -0.117 0.000 2.657 58 H HA 0.156 4.713 4.556 0.001 0.000 0.262 58 H C 0.428 175.589 175.328 -0.279 0.000 0.965 58 H CA 0.450 56.336 56.048 -0.270 0.000 1.184 58 H CB 0.837 30.330 29.762 -0.449 0.000 1.443 58 H HN 0.083 nan 8.280 nan 0.000 0.462 59 H N 1.598 120.763 119.070 0.159 0.000 2.380 59 H HA 0.163 4.720 4.556 0.002 0.000 0.231 59 H C -1.881 173.485 175.328 0.063 0.000 1.415 59 H CA -1.907 54.236 56.048 0.159 0.000 1.433 59 H CB 1.225 30.985 29.762 -0.003 0.000 1.544 59 H HN 0.242 nan 8.280 nan 0.000 0.503 60 P HA -0.160 nan 4.420 nan 0.000 0.228 60 P C 1.324 178.711 177.300 0.145 0.000 1.151 60 P CA 1.023 64.206 63.100 0.138 0.000 0.770 60 P CB 0.084 31.851 31.700 0.111 0.000 0.786 61 H N -0.540 118.578 119.070 0.080 0.000 2.524 61 H HA 0.081 4.638 4.556 0.002 0.000 0.282 61 H C 0.875 176.221 175.328 0.030 0.000 1.016 61 H CA 0.240 56.315 56.048 0.045 0.000 1.270 61 H CB -0.951 28.831 29.762 0.033 0.000 1.394 61 H HN 0.178 nan 8.280 nan 0.000 0.568 62 L N 3.355 124.350 121.223 -0.381 0.000 2.923 62 L HA 0.119 4.460 4.340 0.002 0.000 0.231 62 L C 1.605 178.415 176.870 -0.100 0.000 1.300 62 L CA 0.026 54.685 54.840 -0.301 0.000 1.184 62 L CB 0.441 42.253 42.059 -0.411 0.000 1.511 62 L HN 0.252 nan 8.230 nan 0.000 0.448 63 T N -2.339 112.195 114.554 -0.032 0.000 2.803 63 T HA -0.078 4.273 4.350 0.002 0.000 0.269 63 T C -0.470 174.267 174.700 0.061 0.000 1.052 63 T CA 0.779 62.893 62.100 0.024 0.000 1.136 63 T CB -1.036 67.852 68.868 0.034 0.000 0.864 63 T HN 0.234 nan 8.240 nan 0.000 0.467 64 P HA 0.147 nan 4.420 nan 0.000 0.225 64 P C 1.009 178.417 177.300 0.182 0.000 1.148 64 P CA 0.750 63.914 63.100 0.106 0.000 0.779 64 P CB -0.154 31.593 31.700 0.079 0.000 0.780 65 L N -2.456 118.809 121.223 0.070 0.000 2.808 65 L HA 0.334 4.675 4.340 0.002 0.000 0.246 65 L C 1.999 178.809 176.870 -0.101 0.000 1.153 65 L CA -0.053 54.761 54.840 -0.043 0.000 0.956 65 L CB -0.352 41.653 42.059 -0.089 0.000 1.270 65 L HN -0.132 nan 8.230 nan 0.000 0.528 66 A N 0.809 123.666 122.820 0.062 0.000 1.948 66 A HA -0.253 4.069 4.320 0.002 0.000 0.220 66 A C 2.129 179.737 177.584 0.042 0.000 1.177 66 A CA 2.070 54.142 52.037 0.059 0.000 0.636 66 A CB -0.711 18.344 19.000 0.093 0.000 0.815 66 A HN 0.654 nan 8.150 nan 0.000 0.449 67 H N -1.211 117.874 119.070 0.024 0.000 2.547 67 H HA 0.132 4.690 4.556 0.002 0.000 0.272 67 H C 0.088 175.435 175.328 0.032 0.000 0.989 67 H CA 0.204 56.267 56.048 0.025 0.000 1.214 67 H CB -0.387 29.389 29.762 0.024 0.000 1.389 67 H HN 0.169 nan 8.280 nan 0.000 0.577 68 R N 1.854 122.056 120.500 -0.497 0.000 2.522 68 R HA 0.123 4.465 4.340 0.002 0.000 0.284 68 R C -0.429 175.818 176.300 -0.088 0.000 1.032 68 R CA -0.208 55.723 56.100 -0.282 0.000 1.049 68 R CB 0.845 31.000 30.300 -0.243 0.000 0.956 68 R HN 0.031 nan 8.270 nan 0.000 0.422 69 V N 4.657 124.549 119.914 -0.037 0.000 2.461 69 V HA 0.070 4.191 4.120 0.002 0.000 0.275 69 V C 0.597 176.689 176.094 -0.004 0.000 1.047 69 V CA -0.601 61.699 62.300 -0.000 0.000 0.955 69 V CB 1.587 33.419 31.823 0.016 0.000 0.988 69 V HN 0.407 nan 8.190 nan 0.000 0.471 70 V N 5.731 125.647 119.914 0.003 0.000 2.585 70 V HA 0.127 4.248 4.120 0.002 0.000 0.296 70 V C 0.480 176.565 176.094 -0.015 0.000 1.035 70 V CA 0.015 62.304 62.300 -0.018 0.000 1.084 70 V CB 0.305 32.101 31.823 -0.045 0.000 0.953 70 V HN 0.913 nan 8.190 nan 0.000 0.483 71 E N 5.783 125.970 120.200 -0.021 0.000 2.243 71 E HA 0.463 4.815 4.350 0.002 0.000 0.260 71 E C -2.576 174.010 176.600 -0.022 0.000 0.985 71 E CA -2.117 54.276 56.400 -0.012 0.000 0.858 71 E CB 1.445 31.145 29.700 -0.000 0.000 1.210 71 E HN 0.452 nan 8.360 nan 0.000 0.411 72 P HA 0.039 nan 4.420 nan 0.000 0.272 72 P C -0.776 176.510 177.300 -0.023 0.000 1.223 72 P CA -0.213 62.875 63.100 -0.021 0.000 0.784 72 P CB 0.369 32.063 31.700 -0.010 0.000 0.923 73 T N 2.860 117.393 114.554 -0.034 0.000 2.987 73 T HA 0.222 4.573 4.350 0.002 0.000 0.288 73 T C -0.086 174.606 174.700 -0.012 0.000 0.981 73 T CA 0.116 62.197 62.100 -0.032 0.000 1.031 73 T CB -0.743 68.093 68.868 -0.054 0.000 0.976 73 T HN 0.367 nan 8.240 nan 0.000 0.612 74 E N 0.573 120.772 120.200 -0.001 0.000 2.356 74 E HA 0.542 4.893 4.350 0.002 0.000 0.275 74 E C 0.771 177.382 176.600 0.019 0.000 0.904 74 E CA -0.896 55.511 56.400 0.012 0.000 0.757 74 E CB 1.666 31.373 29.700 0.012 0.000 1.232 74 E HN 0.353 nan 8.360 nan 0.000 0.442 75 A N 1.876 124.711 122.820 0.026 0.000 1.917 75 A HA -0.234 4.087 4.320 0.002 0.000 0.219 75 A C 2.070 179.676 177.584 0.036 0.000 1.182 75 A CA 2.405 54.460 52.037 0.031 0.000 0.633 75 A CB -0.715 18.303 19.000 0.030 0.000 0.819 75 A HN 0.658 nan 8.150 nan 0.000 0.448 76 A N -0.789 122.050 122.820 0.032 0.000 1.933 76 A HA 0.013 4.334 4.320 0.002 0.000 0.218 76 A C 2.228 179.843 177.584 0.051 0.000 1.175 76 A CA 1.821 53.879 52.037 0.036 0.000 0.628 76 A CB -0.808 18.209 19.000 0.027 0.000 0.814 76 A HN 0.412 nan 8.150 nan 0.000 0.444 77 V N -0.071 119.872 119.914 0.048 0.000 2.379 77 V HA -0.178 3.943 4.120 0.002 0.000 0.245 77 V C 2.416 178.571 176.094 0.102 0.000 1.044 77 V CA 1.720 64.058 62.300 0.064 0.000 1.036 77 V CB -0.642 31.200 31.823 0.032 0.000 0.664 77 V HN 0.559 nan 8.190 nan 0.000 0.453 78 L N 0.251 121.508 121.223 0.057 0.000 2.376 78 L HA 0.153 4.495 4.340 0.002 0.000 0.219 78 L C 1.616 178.607 176.870 0.201 0.000 1.133 78 L CA 0.408 55.272 54.840 0.039 0.000 0.816 78 L CB -0.861 41.190 42.059 -0.014 0.000 0.933 78 L HN 0.442 nan 8.230 nan 0.000 0.449 79 G N -0.750 108.142 108.800 0.154 0.000 2.614 79 G HA2 0.313 4.274 3.960 0.002 0.000 0.239 79 G HA3 0.313 4.274 3.960 0.002 0.000 0.239 79 G C 1.027 176.006 174.900 0.132 0.000 1.240 79 G CA 0.212 45.386 45.100 0.124 0.000 0.842 79 G HN 0.391 nan 8.290 nan 0.000 0.584 80 G N -0.121 108.699 108.800 0.034 0.000 2.160 80 G HA2 -0.205 3.756 3.960 0.002 0.000 0.251 80 G HA3 -0.205 3.756 3.960 0.002 0.000 0.251 80 G C 0.105 174.853 174.900 -0.253 0.000 1.008 80 G CA 0.823 45.868 45.100 -0.092 0.000 0.724 80 G HN 1.075 nan 8.290 nan 0.000 0.514 81 H N -0.542 118.524 119.070 -0.005 0.000 2.495 81 H HA 0.459 5.016 4.556 0.002 0.000 0.348 81 H C 0.618 175.929 175.328 -0.029 0.000 1.113 81 H CA -0.649 55.396 56.048 -0.005 0.000 1.195 81 H CB 1.505 31.271 29.762 0.007 0.000 1.521 81 H HN 0.052 nan 8.280 nan 0.000 0.509 82 D N 1.403 121.842 120.400 0.064 0.000 2.234 82 D HA 0.087 4.728 4.640 0.002 0.000 0.205 82 D C 0.301 176.570 176.300 -0.053 0.000 0.962 82 D CA 0.730 54.724 54.000 -0.010 0.000 0.855 82 D CB 0.534 41.320 40.800 -0.022 0.000 0.951 82 D HN 0.503 nan 8.370 nan 0.000 0.500 83 A N 0.450 123.253 122.820 -0.029 0.000 2.449 83 A HA 0.553 4.874 4.320 0.002 0.000 0.302 83 A C -1.062 176.464 177.584 -0.096 0.000 1.048 83 A CA -0.538 51.418 52.037 -0.135 0.000 0.708 83 A CB 2.251 21.130 19.000 -0.202 0.000 1.274 83 A HN -0.083 nan 8.150 nan 0.000 0.410 84 V N 2.374 122.178 119.914 -0.183 0.000 2.482 84 V HA 0.402 4.524 4.120 0.002 0.000 0.295 84 V C -1.181 174.818 176.094 -0.159 0.000 1.026 84 V CA -0.269 61.969 62.300 -0.103 0.000 0.856 84 V CB 1.083 32.870 31.823 -0.060 0.000 1.001 84 V HN 0.743 nan 8.190 nan 0.000 0.424 85 F N 4.947 124.882 119.950 -0.024 0.000 2.410 85 F HA 0.516 5.044 4.527 0.001 0.000 0.348 85 F C 0.326 176.137 175.800 0.018 0.000 1.106 85 F CA -0.394 57.608 58.000 0.003 0.000 1.163 85 F CB 1.078 40.074 39.000 -0.006 0.000 1.129 85 F HN 0.235 nan 8.300 nan 0.000 0.516 86 L N 4.422 125.774 121.223 0.214 0.000 2.283 86 L HA 0.503 4.844 4.340 0.002 0.000 0.281 86 L C 0.176 177.147 176.870 0.169 0.000 1.033 86 L CA -0.563 54.377 54.840 0.165 0.000 0.848 86 L CB 1.106 43.266 42.059 0.168 0.000 1.226 86 L HN 0.749 nan 8.230 nan 0.000 0.429 87 A N 6.117 129.014 122.820 0.129 0.000 3.257 87 A HA 0.668 4.989 4.320 0.002 0.000 0.308 87 A C -0.268 177.361 177.584 0.076 0.000 1.175 87 A CA -0.290 51.812 52.037 0.109 0.000 1.018 87 A CB -0.149 18.902 19.000 0.085 0.000 1.088 87 A HN 0.608 nan 8.150 nan 0.000 0.567 88 L N -0.116 121.158 121.223 0.086 0.000 2.319 88 L HA 0.607 4.948 4.340 0.002 0.000 0.267 88 L C -2.143 174.793 176.870 0.110 0.000 1.011 88 L CA -2.503 52.368 54.840 0.051 0.000 0.818 88 L CB 0.901 42.961 42.059 0.001 0.000 1.316 88 L HN 0.126 nan 8.230 nan 0.000 0.432 89 P HA -0.030 nan 4.420 nan 0.000 0.265 89 P C -0.477 176.935 177.300 0.187 0.000 1.187 89 P CA 0.028 63.208 63.100 0.133 0.000 0.766 89 P CB 0.132 31.881 31.700 0.081 0.000 0.820 90 H N 0.501 119.691 119.070 0.200 0.000 2.964 90 H HA 0.047 4.604 4.556 0.003 0.000 0.368 90 H C 1.003 176.396 175.328 0.108 0.000 1.212 90 H CA 0.458 56.605 56.048 0.165 0.000 1.421 90 H CB -0.312 29.564 29.762 0.192 0.000 1.385 90 H HN 0.797 nan 8.280 nan 0.000 0.614 91 G N 1.234 110.106 108.800 0.120 0.000 2.141 91 G HA2 -0.234 3.728 3.960 0.002 0.000 0.242 91 G HA3 -0.234 3.728 3.960 0.002 0.000 0.242 91 G C 0.520 175.224 174.900 -0.327 0.000 0.982 91 G CA 0.446 45.501 45.100 -0.076 0.000 0.662 91 G HN 0.847 nan 8.290 nan 0.000 0.527 92 H N -0.497 118.583 119.070 0.018 0.000 3.205 92 H HA 0.141 4.697 4.556 0.001 0.000 0.252 92 H C 2.572 177.931 175.328 0.051 0.000 1.015 92 H CA 1.094 57.157 56.048 0.024 0.000 1.192 92 H CB 0.295 30.068 29.762 0.019 0.000 1.474 92 H HN 0.578 nan 8.280 nan 0.000 0.484 93 S N 0.900 116.699 115.700 0.165 0.000 2.436 93 S HA 0.033 4.504 4.470 0.002 0.000 0.228 93 S C 2.254 177.003 174.600 0.248 0.000 1.014 93 S CA 0.620 58.940 58.200 0.200 0.000 0.950 93 S CB -0.043 63.282 63.200 0.208 0.000 0.784 93 S HN 0.326 nan 8.310 nan 0.000 0.504 94 A N 2.147 125.054 122.820 0.146 0.000 1.841 94 A HA 0.067 4.388 4.320 0.002 0.000 0.214 94 A C 2.412 180.087 177.584 0.151 0.000 1.195 94 A CA 1.671 53.827 52.037 0.197 0.000 0.611 94 A CB -1.342 17.625 19.000 -0.055 0.000 0.835 94 A HN 0.407 nan 8.150 nan 0.000 0.443 95 V N -0.259 119.706 119.914 0.084 0.000 2.250 95 V HA -0.280 3.841 4.120 0.002 0.000 0.250 95 V C 2.527 178.682 176.094 0.101 0.000 1.060 95 V CA 2.247 64.594 62.300 0.079 0.000 1.030 95 V CB -0.852 31.009 31.823 0.064 0.000 0.643 95 V HN 0.537 nan 8.190 nan 0.000 0.445 96 L N 0.385 121.684 121.223 0.126 0.000 2.056 96 L HA 0.001 4.342 4.340 0.002 0.000 0.207 96 L C 2.493 179.435 176.870 0.119 0.000 1.078 96 L CA 2.235 57.145 54.840 0.117 0.000 0.749 96 L CB -1.220 40.914 42.059 0.126 0.000 0.901 96 L HN 0.262 nan 8.230 nan 0.000 0.433 97 A N -1.273 121.651 122.820 0.172 0.000 1.978 97 A HA -0.293 4.029 4.320 0.002 0.000 0.220 97 A C 2.252 179.905 177.584 0.116 0.000 1.170 97 A CA 1.769 53.916 52.037 0.183 0.000 0.636 97 A CB -0.592 18.622 19.000 0.356 0.000 0.810 97 A HN 0.555 nan 8.150 nan 0.000 0.448 98 Q N -0.258 119.611 119.800 0.115 0.000 2.224 98 Q HA -0.156 4.186 4.340 0.002 0.000 0.203 98 Q C 1.968 177.997 176.000 0.048 0.000 0.970 98 Q CA 1.885 57.734 55.803 0.075 0.000 0.865 98 Q CB -0.240 28.544 28.738 0.076 0.000 0.922 98 Q HN 0.788 nan 8.270 nan 0.000 0.445 99 Q N -0.715 119.116 119.800 0.052 0.000 2.389 99 Q HA 0.121 4.462 4.340 0.002 0.000 0.204 99 Q C -0.142 175.874 176.000 0.027 0.000 0.944 99 Q CA 0.020 55.845 55.803 0.037 0.000 0.908 99 Q CB 0.333 29.096 28.738 0.042 0.000 1.002 99 Q HN 0.321 nan 8.270 nan 0.000 0.493 100 L N 0.551 121.789 121.223 0.025 0.000 2.418 100 L HA 0.165 4.507 4.340 0.002 0.000 0.265 100 L C 0.571 177.436 176.870 -0.008 0.000 1.143 100 L CA -0.609 54.237 54.840 0.010 0.000 0.809 100 L CB 0.952 43.013 42.059 0.004 0.000 1.124 100 L HN -0.062 nan 8.230 nan 0.000 0.456 101 S N 1.773 117.466 115.700 -0.012 0.000 2.563 101 S HA 0.037 4.508 4.470 0.002 0.000 0.294 101 S C -1.491 173.077 174.600 -0.053 0.000 1.279 101 S CA -0.967 57.217 58.200 -0.027 0.000 1.069 101 S CB 0.654 63.839 63.200 -0.025 0.000 0.828 101 S HN 0.379 nan 8.310 nan 0.000 0.497 102 P HA -0.124 nan 4.420 nan 0.000 0.219 102 P C 1.239 178.466 177.300 -0.121 0.000 1.146 102 P CA 0.812 63.858 63.100 -0.089 0.000 0.808 102 P CB 0.053 31.710 31.700 -0.073 0.000 0.779 103 E N -0.685 119.454 120.200 -0.101 0.000 2.481 103 E HA -0.024 4.327 4.350 0.002 0.000 0.195 103 E C -0.130 176.392 176.600 -0.129 0.000 1.047 103 E CA 0.532 56.864 56.400 -0.113 0.000 0.867 103 E CB -1.181 28.468 29.700 -0.086 0.000 0.858 103 E HN 0.088 nan 8.360 nan 0.000 0.513 104 T N 2.863 117.343 114.554 -0.123 0.000 2.934 104 T HA 0.094 4.446 4.350 0.002 0.000 0.306 104 T C 0.144 174.725 174.700 -0.198 0.000 1.042 104 T CA -0.343 61.680 62.100 -0.129 0.000 1.145 104 T CB 0.562 69.371 68.868 -0.097 0.000 0.982 104 T HN 0.183 nan 8.240 nan 0.000 0.544 105 L N 5.696 126.791 121.223 -0.212 0.000 2.369 105 L HA 0.410 4.751 4.340 0.002 0.000 0.279 105 L C -0.675 176.009 176.870 -0.309 0.000 1.108 105 L CA 0.240 54.910 54.840 -0.283 0.000 0.852 105 L CB -0.430 41.456 42.059 -0.288 0.000 1.169 105 L HN 0.531 nan 8.230 nan 0.000 0.452 106 I N 6.836 127.193 120.570 -0.356 0.000 2.362 106 I HA 0.363 4.535 4.170 0.002 0.000 0.289 106 I C -0.458 175.518 176.117 -0.236 0.000 0.994 106 I CA -0.381 60.752 61.300 -0.279 0.000 1.158 106 I CB 1.354 39.202 38.000 -0.253 0.000 1.315 106 I HN 0.508 nan 8.210 nan 0.000 0.451 107 I N 5.142 125.596 120.570 -0.193 0.000 2.420 107 I HA 0.228 4.400 4.170 0.002 0.000 0.282 107 I C -0.815 175.362 176.117 0.100 0.000 1.019 107 I CA -0.402 60.824 61.300 -0.124 0.000 1.130 107 I CB 1.442 39.170 38.000 -0.454 0.000 1.262 107 I HN 0.486 nan 8.210 nan 0.000 0.454 108 D N 4.904 125.452 120.400 0.248 0.000 2.329 108 D HA 0.248 4.890 4.640 0.002 0.000 0.232 108 D C 0.571 176.993 176.300 0.204 0.000 1.088 108 D CA -0.368 53.788 54.000 0.261 0.000 0.835 108 D CB 1.544 42.537 40.800 0.322 0.000 1.078 108 D HN 0.496 nan 8.370 nan 0.000 0.495 109 C N 3.121 122.535 119.300 0.190 0.000 2.468 109 C HA 0.297 4.758 4.460 0.002 0.000 0.277 109 C C 1.541 176.627 174.990 0.161 0.000 1.400 109 C CA 0.314 59.429 59.018 0.161 0.000 1.770 109 C CB -0.901 26.932 27.740 0.156 0.000 1.905 109 C HN 0.670 nan 8.230 nan 0.000 0.519 110 G N -0.589 108.316 108.800 0.175 0.000 2.563 110 G HA2 0.445 4.407 3.960 0.002 0.000 0.283 110 G HA3 0.445 4.407 3.960 0.002 0.000 0.283 110 G C 0.936 175.934 174.900 0.165 0.000 1.309 110 G CA 0.407 45.625 45.100 0.197 0.000 1.022 110 G HN 0.378 nan 8.290 nan 0.000 0.501 111 A N -1.179 121.745 122.820 0.173 0.000 2.178 111 A HA 0.135 4.456 4.320 0.002 0.000 0.211 111 A C 1.775 179.334 177.584 -0.041 0.000 1.157 111 A CA 1.194 53.297 52.037 0.110 0.000 0.780 111 A CB -0.150 18.900 19.000 0.084 0.000 0.828 111 A HN 0.470 nan 8.150 nan 0.000 0.476 112 D N -0.434 119.845 120.400 -0.201 0.000 2.182 112 D HA -0.124 4.517 4.640 0.002 0.000 0.201 112 D C 0.440 176.002 176.300 -1.230 0.000 0.986 112 D CA 1.341 54.879 54.000 -0.770 0.000 0.847 112 D CB -0.189 40.110 40.800 -0.834 0.000 0.942 112 D HN 0.528 nan 8.370 nan 0.000 0.467 113 F N -0.533 119.102 119.950 -0.525 0.000 2.668 113 F HA 0.313 4.841 4.527 0.002 0.000 0.301 113 F C 1.831 177.509 175.800 -0.203 0.000 1.106 113 F CA -0.385 57.258 58.000 -0.594 0.000 1.289 113 F CB 0.331 38.611 39.000 -1.200 0.000 1.006 113 F HN -0.236 nan 8.300 nan 0.000 0.535 114 R N -0.092 120.434 120.500 0.042 0.000 2.080 114 R HA 0.159 4.500 4.340 0.002 0.000 0.222 114 R C 0.480 176.848 176.300 0.112 0.000 1.107 114 R CA 0.670 56.887 56.100 0.195 0.000 0.980 114 R CB 0.035 30.491 30.300 0.260 0.000 0.879 114 R HN 0.184 nan 8.270 nan 0.000 0.439 115 L N 0.812 122.107 121.223 0.120 0.000 2.357 115 L HA 0.191 4.532 4.340 0.002 0.000 0.273 115 L C 1.191 178.146 176.870 0.142 0.000 1.080 115 L CA -0.223 54.685 54.840 0.113 0.000 0.803 115 L CB 1.646 43.822 42.059 0.195 0.000 1.174 115 L HN 0.173 nan 8.230 nan 0.000 0.443 116 T N -4.245 110.326 114.554 0.027 0.000 3.044 116 T HA 0.100 4.452 4.350 0.002 0.000 0.260 116 T C 0.158 174.843 174.700 -0.024 0.000 1.019 116 T CA -0.289 61.845 62.100 0.057 0.000 0.921 116 T CB 0.147 69.025 68.868 0.016 0.000 1.053 116 T HN 0.447 nan 8.240 nan 0.000 0.533 117 D N 0.781 121.091 120.400 -0.151 0.000 2.425 117 D HA 0.605 5.246 4.640 0.002 0.000 0.240 117 D C 1.074 177.186 176.300 -0.314 0.000 1.080 117 D CA -0.330 53.579 54.000 -0.151 0.000 0.836 117 D CB 2.002 42.772 40.800 -0.051 0.000 1.125 117 D HN 0.109 nan 8.370 nan 0.000 0.525 118 A N 3.562 126.219 122.820 -0.272 0.000 1.933 118 A HA -0.048 4.273 4.320 0.002 0.000 0.218 118 A C 1.968 179.567 177.584 0.025 0.000 1.175 118 A CA 1.861 53.785 52.037 -0.188 0.000 0.628 118 A CB -0.268 18.767 19.000 0.058 0.000 0.814 118 A HN 0.610 nan 8.150 nan 0.000 0.444 119 A N -0.667 122.171 122.820 0.029 0.000 1.929 119 A HA 0.113 4.435 4.320 0.002 0.000 0.216 119 A C 2.181 179.819 177.584 0.090 0.000 1.176 119 A CA 1.461 53.535 52.037 0.061 0.000 0.628 119 A CB -0.744 18.281 19.000 0.041 0.000 0.816 119 A HN 0.343 nan 8.150 nan 0.000 0.444 120 V N -0.799 119.174 119.914 0.099 0.000 2.295 120 V HA -0.274 3.848 4.120 0.002 0.000 0.246 120 V C 2.278 178.534 176.094 0.270 0.000 1.049 120 V CA 1.822 64.238 62.300 0.193 0.000 1.024 120 V CB -1.038 30.865 31.823 0.132 0.000 0.648 120 V HN 0.868 nan 8.190 nan 0.000 0.447 121 W N 1.431 122.746 121.300 0.025 0.000 2.317 121 W HA -0.270 4.390 4.660 0.001 0.000 0.318 121 W C 2.401 179.037 176.519 0.195 0.000 1.227 121 W CA 2.426 59.824 57.345 0.089 0.000 1.269 121 W CB -0.299 29.090 29.460 -0.118 0.000 1.155 121 W HN 0.409 nan 8.180 nan 0.000 0.484 122 E N 0.238 120.558 120.200 0.201 0.000 2.077 122 E HA -0.289 4.062 4.350 0.002 0.000 0.193 122 E C 2.484 179.058 176.600 -0.044 0.000 0.989 122 E CA 1.710 58.175 56.400 0.109 0.000 0.800 122 E CB -0.411 29.386 29.700 0.161 0.000 0.746 122 E HN 0.175 nan 8.360 nan 0.000 0.452 123 R N -0.697 119.780 120.500 -0.038 0.000 2.083 123 R HA -0.157 4.184 4.340 0.002 0.000 0.237 123 R C 1.922 178.004 176.300 -0.363 0.000 1.137 123 R CA 1.879 57.865 56.100 -0.190 0.000 0.951 123 R CB -0.245 29.934 30.300 -0.202 0.000 0.851 123 R HN 0.213 nan 8.270 nan 0.000 0.434 124 F N -1.880 117.920 119.950 -0.251 0.000 2.569 124 F HA 0.037 4.565 4.527 0.002 0.000 0.295 124 F C 1.083 176.455 175.800 -0.713 0.000 1.115 124 F CA 0.573 58.313 58.000 -0.433 0.000 1.450 124 F CB 0.301 39.037 39.000 -0.440 0.000 1.107 124 F HN 0.040 nan 8.300 nan 0.000 0.563 125 Y N -0.992 118.991 120.300 -0.527 0.000 2.453 125 Y HA 0.342 4.893 4.550 0.001 0.000 0.247 125 Y C 1.783 177.471 175.900 -0.353 0.000 1.124 125 Y CA 0.084 57.771 58.100 -0.688 0.000 1.243 125 Y CB 0.417 37.908 38.460 -1.615 0.000 1.213 125 Y HN -0.019 nan 8.280 nan 0.000 0.523 126 G N 1.424 110.144 108.800 -0.133 0.000 2.225 126 G HA2 -0.264 3.698 3.960 0.002 0.000 0.267 126 G HA3 -0.264 3.698 3.960 0.002 0.000 0.267 126 G C 0.092 175.041 174.900 0.082 0.000 1.024 126 G CA 0.618 45.704 45.100 -0.023 0.000 0.784 126 G HN 0.499 nan 8.290 nan 0.000 0.507 127 S N -1.779 114.035 115.700 0.189 0.000 2.651 127 S HA 0.824 5.296 4.470 0.002 0.000 0.279 127 S C -0.058 174.786 174.600 0.408 0.000 1.148 127 S CA 0.174 58.552 58.200 0.297 0.000 0.837 127 S CB 1.667 65.088 63.200 0.368 0.000 1.138 127 S HN 1.108 nan 8.310 nan 0.000 0.478 128 S N 1.543 117.394 115.700 0.252 0.000 2.549 128 S HA 0.181 4.652 4.470 0.002 0.000 0.279 128 S C 0.151 174.794 174.600 0.071 0.000 1.321 128 S CA -0.503 57.807 58.200 0.183 0.000 1.054 128 S CB -0.270 62.971 63.200 0.068 0.000 0.899 128 S HN 0.749 nan 8.310 nan 0.000 0.497 129 H N 1.526 120.517 119.070 -0.132 0.000 3.004 129 H HA 0.142 4.699 4.556 0.002 0.000 0.316 129 H C 1.039 176.059 175.328 -0.513 0.000 1.014 129 H CA -0.038 55.637 56.048 -0.621 0.000 1.454 129 H CB 0.450 30.048 29.762 -0.273 0.000 1.472 129 H HN 0.809 nan 8.280 nan 0.000 0.571 130 A N 3.992 126.195 122.820 -1.029 0.000 2.208 130 A HA 0.279 4.600 4.320 0.002 0.000 0.209 130 A C 1.285 178.477 177.584 -0.654 0.000 1.161 130 A CA 0.858 52.441 52.037 -0.756 0.000 0.782 130 A CB -0.080 18.360 19.000 -0.934 0.000 0.816 130 A HN 1.106 nan 8.150 nan 0.000 0.477 131 G N -1.222 106.852 108.800 -1.210 0.000 2.447 131 G HA2 0.300 4.261 3.960 0.002 0.000 0.220 131 G HA3 0.300 4.261 3.960 0.002 0.000 0.220 131 G C -0.232 174.421 174.900 -0.413 0.000 1.261 131 G CA 0.005 44.701 45.100 -0.673 0.000 1.000 131 G HN 1.790 nan 8.290 nan 0.000 0.515 132 S N -1.446 114.254 115.700 -0.000 0.000 2.556 132 S HA 0.807 5.279 4.470 0.002 0.000 0.271 132 S C -1.534 173.252 174.600 0.310 0.000 1.135 132 S CA -0.596 57.676 58.200 0.121 0.000 0.858 132 S CB 2.233 65.509 63.200 0.127 0.000 1.114 132 S HN 1.283 nan 8.310 nan 0.000 0.468 133 W N 0.438 121.795 121.300 0.095 0.000 2.799 133 W HA 0.560 5.221 4.660 0.002 0.000 0.349 133 W C -2.885 173.663 176.519 0.047 0.000 1.100 133 W CA -2.508 54.829 57.345 -0.013 0.000 1.174 133 W CB -0.140 29.255 29.460 -0.107 0.000 1.427 133 W HN 0.449 nan 8.180 nan 0.000 0.547 134 P HA -0.156 nan 4.420 nan 0.000 0.258 134 P C -0.586 176.850 177.300 0.227 0.000 1.172 134 P CA 0.606 63.803 63.100 0.161 0.000 0.762 134 P CB -0.050 31.683 31.700 0.054 0.000 0.764 135 Y N 3.188 123.531 120.300 0.072 0.000 2.496 135 Y HA 0.292 4.843 4.550 0.002 0.000 0.334 135 Y C 1.568 177.498 175.900 0.049 0.000 1.080 135 Y CA 0.037 58.177 58.100 0.066 0.000 1.355 135 Y CB 0.264 38.748 38.460 0.041 0.000 1.193 135 Y HN 0.498 nan 8.280 nan 0.000 0.523 136 G N 7.222 115.897 108.800 -0.208 0.000 3.397 136 G HA2 0.127 4.088 3.960 0.002 0.000 0.248 136 G HA3 0.127 4.088 3.960 0.002 0.000 0.248 136 G C -0.287 174.489 174.900 -0.207 0.000 1.284 136 G CA -0.232 44.770 45.100 -0.162 0.000 1.570 136 G HN 0.627 nan 8.290 nan 0.000 0.587 137 L N 0.596 121.725 121.223 -0.157 0.000 2.445 137 L HA 0.317 4.658 4.340 0.002 0.000 0.252 137 L C -1.753 175.150 176.870 0.054 0.000 1.105 137 L CA -2.105 52.702 54.840 -0.055 0.000 0.943 137 L CB 2.453 44.499 42.059 -0.022 0.000 1.277 137 L HN 0.015 nan 8.230 nan 0.000 0.465 138 P HA -0.146 nan 4.420 nan 0.000 0.219 138 P C 0.677 178.046 177.300 0.114 0.000 1.146 138 P CA 1.055 64.208 63.100 0.087 0.000 0.808 138 P CB 0.427 32.190 31.700 0.106 0.000 0.779 139 E N -1.047 119.249 120.200 0.162 0.000 2.358 139 E HA 0.017 4.368 4.350 0.002 0.000 0.195 139 E C 0.568 177.275 176.600 0.178 0.000 1.010 139 E CA 0.127 56.678 56.400 0.251 0.000 0.856 139 E CB -0.477 29.447 29.700 0.374 0.000 0.795 139 E HN 0.261 nan 8.360 nan 0.000 0.504 140 L N 2.202 123.431 121.223 0.010 0.000 2.456 140 L HA 0.150 4.491 4.340 0.002 0.000 0.272 140 L C -2.028 174.680 176.870 -0.269 0.000 1.189 140 L CA -1.953 52.693 54.840 -0.323 0.000 0.846 140 L CB 0.053 42.015 42.059 -0.161 0.000 1.111 140 L HN -0.172 nan 8.230 nan 0.000 0.475 141 P HA -0.020 nan 4.420 nan 0.000 0.262 141 P C 0.740 177.970 177.300 -0.116 0.000 1.182 141 P CA 0.860 63.840 63.100 -0.201 0.000 0.761 141 P CB 0.593 32.165 31.700 -0.214 0.000 0.795 142 G N 2.794 111.562 108.800 -0.054 0.000 2.184 142 G HA2 -0.350 3.611 3.960 0.002 0.000 0.264 142 G HA3 -0.350 3.611 3.960 0.002 0.000 0.264 142 G C 1.098 175.993 174.900 -0.008 0.000 0.975 142 G CA 0.486 45.569 45.100 -0.028 0.000 0.642 142 G HN 0.673 nan 8.290 nan 0.000 0.536 143 A N -0.015 122.804 122.820 -0.002 0.000 1.903 143 A HA 0.316 4.638 4.320 0.002 0.000 0.213 143 A C 2.123 179.729 177.584 0.037 0.000 1.185 143 A CA 2.009 54.066 52.037 0.035 0.000 0.628 143 A CB -0.376 18.660 19.000 0.060 0.000 0.830 143 A HN 0.508 nan 8.150 nan 0.000 0.446 144 R N -0.125 120.396 120.500 0.035 0.000 2.096 144 R HA -0.160 4.181 4.340 0.002 0.000 0.235 144 R C 1.215 177.530 176.300 0.025 0.000 1.127 144 R CA 1.776 57.900 56.100 0.039 0.000 0.968 144 R CB -0.280 30.050 30.300 0.049 0.000 0.861 144 R HN 0.429 nan 8.270 nan 0.000 0.440 145 D N 0.483 120.894 120.400 0.017 0.000 2.144 145 D HA -0.170 4.471 4.640 0.002 0.000 0.199 145 D C 1.792 178.093 176.300 0.002 0.000 0.984 145 D CA 1.240 55.245 54.000 0.008 0.000 0.834 145 D CB -0.167 40.636 40.800 0.005 0.000 0.955 145 D HN 0.442 nan 8.370 nan 0.000 0.465 146 Q N -0.239 119.565 119.800 0.006 0.000 2.369 146 Q HA 0.026 4.368 4.340 0.002 0.000 0.206 146 Q C 2.175 178.169 176.000 -0.010 0.000 0.963 146 Q CA 0.410 56.214 55.803 0.001 0.000 0.894 146 Q CB 0.173 28.922 28.738 0.019 0.000 0.965 146 Q HN 0.323 nan 8.270 nan 0.000 0.475 147 L N 0.015 121.235 121.223 -0.004 0.000 2.307 147 L HA 0.038 4.380 4.340 0.002 0.000 0.211 147 L C 0.661 177.509 176.870 -0.038 0.000 1.099 147 L CA 0.087 54.916 54.840 -0.019 0.000 0.816 147 L CB 0.092 42.151 42.059 0.001 0.000 0.952 147 L HN 0.025 nan 8.230 nan 0.000 0.455 148 R N 0.910 121.396 120.500 -0.024 0.000 2.458 148 R HA 0.130 4.471 4.340 0.002 0.000 0.303 148 R C 1.141 177.409 176.300 -0.053 0.000 1.013 148 R CA 0.725 56.807 56.100 -0.029 0.000 1.026 148 R CB -0.064 30.230 30.300 -0.010 0.000 0.948 148 R HN 0.333 nan 8.270 nan 0.000 0.417 149 G N 2.378 111.133 108.800 -0.074 0.000 2.175 149 G HA2 -0.343 3.618 3.960 0.002 0.000 0.265 149 G HA3 -0.343 3.618 3.960 0.002 0.000 0.265 149 G C 0.484 175.312 174.900 -0.119 0.000 0.979 149 G CA 0.860 45.904 45.100 -0.094 0.000 0.663 149 G HN 0.648 nan 8.290 nan 0.000 0.533 150 T N -0.332 114.146 114.554 -0.127 0.000 2.903 150 T HA 0.416 4.767 4.350 0.002 0.000 0.314 150 T C 1.522 176.091 174.700 -0.218 0.000 1.078 150 T CA 0.236 62.237 62.100 -0.164 0.000 1.114 150 T CB 0.320 69.097 68.868 -0.151 0.000 0.987 150 T HN 0.195 nan 8.240 nan 0.000 0.548 151 R N 2.668 123.005 120.500 -0.272 0.000 2.432 151 R HA 0.276 4.618 4.340 0.002 0.000 0.260 151 R C -0.052 175.962 176.300 -0.476 0.000 0.935 151 R CA -0.001 55.903 56.100 -0.327 0.000 1.080 151 R CB 0.166 30.291 30.300 -0.293 0.000 1.155 151 R HN 0.390 nan 8.270 nan 0.000 0.531 152 R N 0.385 120.572 120.500 -0.521 0.000 2.533 152 R HA 0.511 4.852 4.340 0.002 0.000 0.288 152 R C -0.781 175.300 176.300 -0.365 0.000 1.039 152 R CA -0.541 55.078 56.100 -0.801 0.000 0.909 152 R CB 1.926 31.339 30.300 -1.479 0.000 1.195 152 R HN -0.047 nan 8.270 nan 0.000 0.438 153 I N 1.361 121.848 120.570 -0.138 0.000 2.499 153 I HA 0.446 4.617 4.170 0.002 0.000 0.288 153 I C -0.242 176.068 176.117 0.322 0.000 1.048 153 I CA -0.870 60.479 61.300 0.081 0.000 1.062 153 I CB 2.351 40.341 38.000 -0.016 0.000 1.238 153 I HN 0.587 nan 8.210 nan 0.000 0.426 154 A N 6.630 129.651 122.820 0.336 0.000 2.260 154 A HA 0.656 4.977 4.320 0.002 0.000 0.312 154 A C -0.298 177.347 177.584 0.102 0.000 1.321 154 A CA -0.467 51.739 52.037 0.282 0.000 0.928 154 A CB 0.408 19.602 19.000 0.322 0.000 1.158 154 A HN 0.457 nan 8.150 nan 0.000 0.542 155 V N 5.236 125.188 119.914 0.064 0.000 2.555 155 V HA 0.177 4.298 4.120 0.002 0.000 0.286 155 V C -1.947 174.068 176.094 -0.131 0.000 1.044 155 V CA -1.130 61.138 62.300 -0.054 0.000 1.026 155 V CB 0.824 32.664 31.823 0.028 0.000 0.981 155 V HN 0.745 nan 8.190 nan 0.000 0.480 156 P HA 0.154 nan 4.420 nan 0.000 0.270 156 P C 0.349 177.580 177.300 -0.115 0.000 1.223 156 P CA 0.161 63.046 63.100 -0.359 0.000 0.785 156 P CB 0.419 31.794 31.700 -0.541 0.000 0.923 157 G N 0.136 108.871 108.800 -0.108 0.000 2.594 157 G HA2 0.134 4.095 3.960 0.002 0.000 0.243 157 G HA3 0.134 4.095 3.960 0.002 0.000 0.243 157 G C 1.376 176.183 174.900 -0.155 0.000 1.229 157 G CA -0.322 44.648 45.100 -0.217 0.000 0.843 157 G HN 0.749 nan 8.290 nan 0.000 0.578 158 C N -0.328 118.951 119.300 -0.034 0.000 2.453 158 C HA -0.027 4.434 4.460 0.002 0.000 0.277 158 C C 2.187 177.155 174.990 -0.035 0.000 1.262 158 C CA 0.803 59.788 59.018 -0.056 0.000 1.718 158 C CB -1.482 26.196 27.740 -0.102 0.000 2.031 158 C HN 0.643 nan 8.230 nan 0.000 0.480 159 Y N 2.605 122.964 120.300 0.099 0.000 2.181 159 Y HA 0.058 4.608 4.550 0.002 0.000 0.288 159 Y C 0.145 175.990 175.900 -0.092 0.000 1.146 159 Y CA 1.791 59.926 58.100 0.059 0.000 1.164 159 Y CB -2.116 36.419 38.460 0.125 0.000 0.982 159 Y HN 0.271 nan 8.280 nan 0.000 0.515 160 P HA -0.122 nan 4.420 nan 0.000 0.218 160 P C 1.503 178.840 177.300 0.060 0.000 1.148 160 P CA 2.101 65.177 63.100 -0.040 0.000 0.822 160 P CB -0.087 31.573 31.700 -0.068 0.000 0.784 161 T N -0.511 114.069 114.554 0.044 0.000 2.674 161 T HA -0.163 4.188 4.350 0.002 0.000 0.265 161 T C 1.899 176.663 174.700 0.107 0.000 1.039 161 T CA 1.804 63.944 62.100 0.066 0.000 1.150 161 T CB -0.963 67.908 68.868 0.005 0.000 0.864 161 T HN 0.050 nan 8.240 nan 0.000 0.427 162 A N 1.390 124.271 122.820 0.103 0.000 1.877 162 A HA 0.173 4.495 4.320 0.002 0.000 0.216 162 A C 2.642 180.321 177.584 0.159 0.000 1.186 162 A CA 1.883 53.996 52.037 0.127 0.000 0.620 162 A CB -1.154 17.929 19.000 0.138 0.000 0.822 162 A HN 0.506 nan 8.150 nan 0.000 0.443 163 A N -0.298 122.614 122.820 0.154 0.000 1.877 163 A HA -0.019 4.302 4.320 0.002 0.000 0.216 163 A C 2.189 179.888 177.584 0.191 0.000 1.186 163 A CA 1.488 53.618 52.037 0.154 0.000 0.620 163 A CB -0.628 18.427 19.000 0.091 0.000 0.822 163 A HN 0.464 nan 8.150 nan 0.000 0.443 164 L N -0.682 120.662 121.223 0.202 0.000 2.046 164 L HA -0.167 4.175 4.340 0.002 0.000 0.208 164 L C 2.557 179.682 176.870 0.426 0.000 1.077 164 L CA 1.024 56.039 54.840 0.293 0.000 0.747 164 L CB -0.544 41.676 42.059 0.269 0.000 0.896 164 L HN 0.363 nan 8.230 nan 0.000 0.432 165 L N -0.435 121.008 121.223 0.367 0.000 2.083 165 L HA -0.184 4.157 4.340 0.002 0.000 0.209 165 L C 2.840 179.927 176.870 0.363 0.000 1.083 165 L CA 1.095 56.173 54.840 0.397 0.000 0.752 165 L CB -0.685 41.513 42.059 0.232 0.000 0.899 165 L HN 0.243 nan 8.230 nan 0.000 0.433 166 A N -0.404 122.596 122.820 0.301 0.000 1.969 166 A HA -0.084 4.237 4.320 0.002 0.000 0.218 166 A C 2.146 179.989 177.584 0.431 0.000 1.169 166 A CA 1.419 53.644 52.037 0.315 0.000 0.635 166 A CB -0.274 18.845 19.000 0.199 0.000 0.810 166 A HN 0.406 nan 8.150 nan 0.000 0.445 167 L N -2.003 119.428 121.223 0.347 0.000 2.609 167 L HA 0.136 4.477 4.340 0.002 0.000 0.230 167 L C 2.237 179.232 176.870 0.208 0.000 1.064 167 L CA 0.456 55.501 54.840 0.341 0.000 0.873 167 L CB -0.229 41.994 42.059 0.274 0.000 1.139 167 L HN 0.543 nan 8.230 nan 0.000 0.490 168 F N 1.463 121.493 119.950 0.134 0.000 2.171 168 F HA 0.011 4.539 4.527 0.002 0.000 0.300 168 F C -0.786 174.936 175.800 -0.130 0.000 1.090 168 F CA 0.638 58.647 58.000 0.015 0.000 1.293 168 F CB -2.440 36.577 39.000 0.028 0.000 1.013 168 F HN 0.010 nan 8.300 nan 0.000 0.486 169 P HA -0.140 nan 4.420 nan 0.000 0.215 169 P C 1.865 178.847 177.300 -0.530 0.000 1.153 169 P CA 2.631 65.147 63.100 -0.973 0.000 0.853 169 P CB -0.313 30.276 31.700 -1.852 0.000 0.788 170 A N -0.778 121.808 122.820 -0.391 0.000 1.902 170 A HA -0.185 4.137 4.320 0.002 0.000 0.217 170 A C 2.163 179.646 177.584 -0.168 0.000 1.181 170 A CA 1.557 53.449 52.037 -0.242 0.000 0.623 170 A CB -1.656 17.097 19.000 -0.410 0.000 0.818 170 A HN 0.151 nan 8.150 nan 0.000 0.443 171 L N -0.473 120.705 121.223 -0.075 0.000 2.072 171 L HA 0.052 4.393 4.340 0.002 0.000 0.205 171 L C 2.709 179.574 176.870 -0.009 0.000 1.079 171 L CA 1.929 56.759 54.840 -0.017 0.000 0.752 171 L CB -0.742 41.345 42.059 0.048 0.000 0.906 171 L HN 0.338 nan 8.230 nan 0.000 0.436 172 A N -0.514 122.315 122.820 0.014 0.000 1.940 172 A HA -0.113 4.208 4.320 0.002 0.000 0.219 172 A C 2.253 179.823 177.584 -0.024 0.000 1.176 172 A CA 1.646 53.697 52.037 0.022 0.000 0.631 172 A CB -0.988 18.066 19.000 0.090 0.000 0.814 172 A HN 0.511 nan 8.150 nan 0.000 0.446 173 A N -1.595 121.186 122.820 -0.065 0.000 2.238 173 A HA 0.295 4.617 4.320 0.002 0.000 0.208 173 A C 0.792 178.341 177.584 -0.059 0.000 1.177 173 A CA 1.052 53.047 52.037 -0.070 0.000 0.804 173 A CB -0.408 18.532 19.000 -0.101 0.000 0.823 173 A HN 0.537 nan 8.150 nan 0.000 0.482 174 D N -1.874 118.494 120.400 -0.052 0.000 2.772 174 D HA -0.160 4.481 4.640 0.002 0.000 0.233 174 D C 0.384 176.649 176.300 -0.059 0.000 1.143 174 D CA 0.917 54.891 54.000 -0.044 0.000 0.700 174 D CB -1.515 39.268 40.800 -0.028 0.000 1.076 174 D HN 0.477 nan 8.370 nan 0.000 0.430 175 L N -0.552 120.614 121.223 -0.095 0.000 2.585 175 L HA 0.269 4.611 4.340 0.002 0.000 0.226 175 L C 1.227 178.013 176.870 -0.140 0.000 1.113 175 L CA 0.043 54.814 54.840 -0.116 0.000 0.876 175 L CB -0.135 41.836 42.059 -0.146 0.000 1.072 175 L HN 0.265 nan 8.230 nan 0.000 0.468 176 I N -5.341 115.152 120.570 -0.128 0.000 3.042 176 I HA 0.478 4.649 4.170 0.002 0.000 0.310 176 I C -0.339 175.765 176.117 -0.023 0.000 1.117 176 I CA -1.074 60.176 61.300 -0.083 0.000 1.003 176 I CB 1.577 39.512 38.000 -0.107 0.000 1.228 176 I HN -0.261 nan 8.210 nan 0.000 0.443 177 E N 2.992 123.198 120.200 0.011 0.000 2.408 177 E HA 0.183 4.534 4.350 0.002 0.000 0.259 177 E C -1.921 174.699 176.600 0.033 0.000 1.110 177 E CA -1.571 54.842 56.400 0.021 0.000 0.929 177 E CB 0.577 30.295 29.700 0.030 0.000 0.971 177 E HN 0.473 nan 8.360 nan 0.000 0.438 178 P HA 0.095 nan 4.420 nan 0.000 0.253 178 P C -0.389 176.938 177.300 0.044 0.000 1.260 178 P CA 0.220 63.342 63.100 0.036 0.000 0.800 178 P CB 0.349 32.065 31.700 0.025 0.000 1.162 179 A N 1.089 123.937 122.820 0.046 0.000 2.391 179 A HA 0.482 4.803 4.320 0.002 0.000 0.316 179 A C 0.341 177.964 177.584 0.066 0.000 1.381 179 A CA -0.507 51.560 52.037 0.050 0.000 0.998 179 A CB -0.112 18.913 19.000 0.042 0.000 1.147 179 A HN 0.093 nan 8.150 nan 0.000 0.545 180 V N 0.697 120.656 119.914 0.075 0.000 2.732 180 V HA 0.895 5.017 4.120 0.002 0.000 0.310 180 V C -0.075 176.071 176.094 0.087 0.000 1.053 180 V CA -0.356 62.001 62.300 0.094 0.000 0.957 180 V CB 1.639 33.530 31.823 0.115 0.000 1.018 180 V HN 0.568 nan 8.190 nan 0.000 0.452 181 T N 2.939 117.546 114.554 0.089 0.000 2.848 181 T HA 0.690 5.041 4.350 0.002 0.000 0.285 181 T C -0.759 173.993 174.700 0.087 0.000 0.995 181 T CA -0.371 61.773 62.100 0.074 0.000 0.970 181 T CB 1.560 70.455 68.868 0.045 0.000 0.976 181 T HN 0.771 nan 8.240 nan 0.000 0.441 182 V N 3.622 123.600 119.914 0.108 0.000 2.483 182 V HA 0.547 4.669 4.120 0.002 0.000 0.297 182 V C -0.655 175.465 176.094 0.043 0.000 1.027 182 V CA -0.748 61.639 62.300 0.145 0.000 0.855 182 V CB 1.927 33.931 31.823 0.301 0.000 0.995 182 V HN 0.725 nan 8.190 nan 0.000 0.424 183 V N 3.979 123.890 119.914 -0.005 0.000 2.407 183 V HA 0.851 4.972 4.120 0.002 0.000 0.291 183 V C 0.137 176.209 176.094 -0.037 0.000 1.018 183 V CA -0.435 61.801 62.300 -0.106 0.000 0.842 183 V CB 1.624 33.391 31.823 -0.093 0.000 0.996 183 V HN 0.980 nan 8.190 nan 0.000 0.426 184 A N 4.751 127.528 122.820 -0.072 0.000 2.343 184 A HA 0.889 5.210 4.320 0.002 0.000 0.308 184 A C -0.456 177.204 177.584 0.127 0.000 1.092 184 A CA -0.629 51.475 52.037 0.111 0.000 0.751 184 A CB 1.779 20.992 19.000 0.356 0.000 1.203 184 A HN 1.242 nan 8.150 nan 0.000 0.452 185 V N 0.421 120.430 119.914 0.158 0.000 2.644 185 V HA 0.895 5.016 4.120 0.002 0.000 0.295 185 V C 0.168 176.401 176.094 0.232 0.000 1.053 185 V CA -0.251 62.147 62.300 0.163 0.000 0.987 185 V CB 1.350 33.226 31.823 0.089 0.000 1.006 185 V HN 1.058 nan 8.190 nan 0.000 0.472 186 S N 2.062 117.899 115.700 0.229 0.000 2.540 186 S HA 0.768 5.239 4.470 0.002 0.000 0.275 186 S C 0.120 174.776 174.600 0.093 0.000 1.123 186 S CA 0.040 58.331 58.200 0.153 0.000 0.907 186 S CB 1.446 64.757 63.200 0.186 0.000 1.081 186 S HN 1.665 nan 8.310 nan 0.000 0.476 187 G N 1.125 109.940 108.800 0.025 0.000 2.667 187 G HA2 0.331 4.292 3.960 0.002 0.000 0.250 187 G HA3 0.331 4.292 3.960 0.002 0.000 0.250 187 G C 1.189 176.090 174.900 0.001 0.000 1.212 187 G CA 0.248 45.346 45.100 -0.003 0.000 0.874 187 G HN 1.002 nan 8.290 nan 0.000 0.561 188 T N -2.492 112.053 114.554 -0.014 0.000 3.055 188 T HA -0.111 4.240 4.350 0.002 0.000 0.265 188 T C 2.420 177.123 174.700 0.005 0.000 1.111 188 T CA 1.357 63.458 62.100 0.001 0.000 1.118 188 T CB -0.321 68.549 68.868 0.003 0.000 0.909 188 T HN 0.652 nan 8.240 nan 0.000 0.501 189 S N 1.397 117.049 115.700 -0.080 0.000 2.440 189 S HA 0.031 4.502 4.470 0.002 0.000 0.238 189 S C 2.339 176.969 174.600 0.050 0.000 1.010 189 S CA 0.884 58.998 58.200 -0.144 0.000 0.972 189 S CB -1.383 61.558 63.200 -0.432 0.000 0.774 189 S HN 0.645 nan 8.310 nan 0.000 0.501 190 G N 1.406 110.221 108.800 0.026 0.000 2.462 190 G HA2 0.038 4.000 3.960 0.002 0.000 0.220 190 G HA3 0.038 4.000 3.960 0.002 0.000 0.220 190 G C 1.433 176.411 174.900 0.130 0.000 1.121 190 G CA 0.645 45.782 45.100 0.062 0.000 0.758 190 G HN 0.832 nan 8.290 nan 0.000 0.559 191 A N -0.428 122.466 122.820 0.123 0.000 2.238 191 A HA 0.536 4.858 4.320 0.002 0.000 0.208 191 A C 1.526 179.188 177.584 0.129 0.000 1.177 191 A CA 1.299 53.402 52.037 0.109 0.000 0.804 191 A CB -0.516 18.505 19.000 0.035 0.000 0.823 191 A HN 1.777 nan 8.150 nan 0.000 0.482 192 G N -1.137 107.789 108.800 0.210 0.000 2.728 192 G HA2 -0.191 3.770 3.960 0.002 0.000 0.294 192 G HA3 -0.191 3.770 3.960 0.002 0.000 0.294 192 G C 0.282 175.217 174.900 0.060 0.000 1.342 192 G CA 0.032 45.233 45.100 0.169 0.000 0.866 192 G HN 0.380 nan 8.290 nan 0.000 0.534 193 R N 0.021 120.400 120.500 -0.202 0.000 2.397 193 R HA 0.504 4.845 4.340 0.002 0.000 0.241 193 R C 1.554 177.758 176.300 -0.160 0.000 0.914 193 R CA 0.717 56.600 56.100 -0.362 0.000 1.071 193 R CB -0.012 29.870 30.300 -0.696 0.000 1.116 193 R HN 1.144 nan 8.270 nan 0.000 0.524 194 A N 1.341 124.108 122.820 -0.090 0.000 2.524 194 A HA 0.392 4.713 4.320 0.002 0.000 0.250 194 A C 0.102 177.669 177.584 -0.029 0.000 1.078 194 A CA 0.057 52.063 52.037 -0.052 0.000 0.761 194 A CB 0.196 19.178 19.000 -0.029 0.000 1.012 194 A HN 0.358 nan 8.150 nan 0.000 0.500 195 A N 3.530 126.334 122.820 -0.026 0.000 2.451 195 A HA 0.563 4.884 4.320 0.002 0.000 0.266 195 A C 0.758 178.336 177.584 -0.009 0.000 1.119 195 A CA 0.586 52.616 52.037 -0.013 0.000 0.786 195 A CB -0.343 18.650 19.000 -0.012 0.000 1.061 195 A HN 1.745 nan 8.150 nan 0.000 0.503 196 T N -0.874 113.677 114.554 -0.005 0.000 2.903 196 T HA 0.476 4.827 4.350 0.002 0.000 0.299 196 T C 1.001 175.697 174.700 -0.007 0.000 1.093 196 T CA 0.119 62.215 62.100 -0.007 0.000 1.002 196 T CB 1.069 69.931 68.868 -0.011 0.000 1.127 196 T HN 0.404 nan 8.240 nan 0.000 0.488 197 T N 0.930 115.479 114.554 -0.008 0.000 2.665 197 T HA -0.123 4.228 4.350 0.002 0.000 0.268 197 T C 1.286 175.980 174.700 -0.009 0.000 1.035 197 T CA 1.846 63.942 62.100 -0.007 0.000 1.151 197 T CB -0.573 68.291 68.868 -0.007 0.000 0.862 197 T HN 0.757 nan 8.240 nan 0.000 0.438 198 D N 0.386 120.777 120.400 -0.016 0.000 2.363 198 D HA 0.081 4.722 4.640 0.002 0.000 0.226 198 D C 1.267 177.549 176.300 -0.029 0.000 1.020 198 D CA 0.252 54.238 54.000 -0.023 0.000 0.892 198 D CB -0.146 40.635 40.800 -0.032 0.000 0.900 198 D HN 0.354 nan 8.370 nan 0.000 0.531 199 L N -0.399 120.813 121.223 -0.018 0.000 2.693 199 L HA 0.240 4.581 4.340 0.002 0.000 0.235 199 L C 0.523 177.397 176.870 0.007 0.000 1.127 199 L CA -0.225 54.610 54.840 -0.009 0.000 0.914 199 L CB 0.406 42.467 42.059 0.003 0.000 1.193 199 L HN -0.122 nan 8.230 nan 0.000 0.502 200 L N -0.060 121.165 121.223 0.003 0.000 2.483 200 L HA 0.073 4.414 4.340 0.002 0.000 0.276 200 L C 1.796 178.670 176.870 0.007 0.000 1.213 200 L CA 0.180 55.025 54.840 0.008 0.000 0.843 200 L CB 0.777 42.838 42.059 0.003 0.000 1.107 200 L HN 0.126 nan 8.230 nan 0.000 0.487 201 G N 1.647 110.453 108.800 0.010 0.000 2.469 201 G HA2 -0.301 3.660 3.960 0.002 0.000 0.219 201 G HA3 -0.301 3.660 3.960 0.002 0.000 0.219 201 G C 1.531 176.433 174.900 0.003 0.000 1.150 201 G CA 0.883 45.987 45.100 0.007 0.000 0.763 201 G HN 0.837 nan 8.290 nan 0.000 0.561 202 A N 0.275 123.097 122.820 0.003 0.000 2.019 202 A HA 0.014 4.335 4.320 0.002 0.000 0.219 202 A C 2.253 179.837 177.584 0.001 0.000 1.164 202 A CA 1.872 53.909 52.037 0.001 0.000 0.644 202 A CB -0.185 18.815 19.000 0.001 0.000 0.805 202 A HN 0.317 nan 8.150 nan 0.000 0.449 203 E N -0.326 119.874 120.200 -0.000 0.000 2.112 203 E HA -0.083 4.268 4.350 0.002 0.000 0.190 203 E C 2.287 178.887 176.600 -0.001 0.000 0.979 203 E CA 1.645 58.044 56.400 -0.002 0.000 0.814 203 E CB -0.452 29.245 29.700 -0.004 0.000 0.762 203 E HN 0.636 nan 8.360 nan 0.000 0.460 204 V N -0.976 118.938 119.914 -0.001 0.000 2.825 204 V HA 0.140 4.261 4.120 0.002 0.000 0.246 204 V C 1.519 177.614 176.094 0.002 0.000 1.068 204 V CA 0.107 62.407 62.300 0.000 0.000 1.088 204 V CB -0.371 31.451 31.823 -0.002 0.000 0.733 204 V HN -0.047 nan 8.190 nan 0.000 0.468 205 I N 2.798 123.369 120.570 0.001 0.000 2.683 205 I HA 0.397 4.569 4.170 0.002 0.000 0.286 205 I C 1.565 177.683 176.117 0.002 0.000 1.175 205 I CA 1.486 62.786 61.300 0.001 0.000 1.429 205 I CB 0.217 38.217 38.000 -0.000 0.000 1.371 205 I HN 0.544 nan 8.210 nan 0.000 0.569 206 G N 3.821 112.622 108.800 0.002 0.000 2.155 206 G HA2 -0.262 3.700 3.960 0.002 0.000 0.257 206 G HA3 -0.262 3.700 3.960 0.002 0.000 0.257 206 G C 0.174 175.077 174.900 0.005 0.000 0.983 206 G CA 0.359 45.460 45.100 0.003 0.000 0.676 206 G HN 0.713 nan 8.290 nan 0.000 0.528 207 S N -1.009 114.695 115.700 0.007 0.000 2.569 207 S HA 0.915 5.386 4.470 0.002 0.000 0.280 207 S C -0.259 174.350 174.600 0.015 0.000 1.111 207 S CA 0.649 58.854 58.200 0.009 0.000 0.887 207 S CB 1.813 65.018 63.200 0.008 0.000 1.095 207 S HN 1.879 nan 8.310 nan 0.000 0.476 208 A N 3.013 125.844 122.820 0.019 0.000 2.414 208 A HA 0.947 5.268 4.320 0.002 0.000 0.306 208 A C -0.925 176.679 177.584 0.035 0.000 1.054 208 A CA -0.944 51.111 52.037 0.030 0.000 0.724 208 A CB 1.269 20.285 19.000 0.026 0.000 1.267 208 A HN 0.972 nan 8.150 nan 0.000 0.418 209 R N 1.133 121.668 120.500 0.059 0.000 2.566 209 R HA 0.723 5.064 4.340 0.002 0.000 0.271 209 R C -0.471 175.902 176.300 0.123 0.000 1.071 209 R CA -0.360 55.782 56.100 0.070 0.000 0.915 209 R CB 1.410 31.749 30.300 0.065 0.000 1.228 209 R HN 1.139 nan 8.270 nan 0.000 0.449 210 A N 2.759 125.617 122.820 0.063 0.000 2.386 210 A HA 0.533 4.854 4.320 0.002 0.000 0.248 210 A C -0.822 176.834 177.584 0.120 0.000 1.082 210 A CA -0.219 51.825 52.037 0.012 0.000 0.789 210 A CB 0.079 19.027 19.000 -0.086 0.000 1.025 210 A HN 0.787 nan 8.150 nan 0.000 0.490 211 Y N -1.643 118.617 120.300 -0.067 0.000 2.597 211 Y HA 0.568 5.119 4.550 0.002 0.000 0.340 211 Y C -0.107 175.782 175.900 -0.018 0.000 1.097 211 Y CA -1.600 56.486 58.100 -0.024 0.000 1.037 211 Y CB 0.772 39.242 38.460 0.018 0.000 1.305 211 Y HN 0.624 nan 8.280 nan 0.000 0.463 212 N N 1.033 119.790 118.700 0.095 0.000 2.705 212 N HA -0.222 4.520 4.740 0.002 0.000 0.255 212 N C -0.640 174.826 175.510 -0.074 0.000 1.008 212 N CA 1.315 54.390 53.050 0.041 0.000 0.742 212 N CB -1.223 37.360 38.487 0.159 0.000 0.906 212 N HN 0.886 nan 8.380 nan 0.000 0.541 213 I N -4.574 115.946 120.570 -0.083 0.000 3.078 213 I HA 0.625 4.796 4.170 0.002 0.000 0.318 213 I C 1.306 177.391 176.117 -0.054 0.000 1.016 213 I CA -0.402 60.823 61.300 -0.125 0.000 1.130 213 I CB 1.042 38.971 38.000 -0.119 0.000 1.397 213 I HN 0.155 nan 8.210 nan 0.000 0.570 214 A N 2.276 125.064 122.820 -0.053 0.000 2.872 214 A HA 0.004 4.325 4.320 0.002 0.000 0.273 214 A C 1.409 179.011 177.584 0.031 0.000 1.442 214 A CA 1.184 53.214 52.037 -0.012 0.000 0.801 214 A CB -2.335 16.655 19.000 -0.016 0.000 1.031 214 A HN 2.688 nan 8.150 nan 0.000 0.582 215 G N -3.711 105.132 108.800 0.073 0.000 2.176 215 G HA2 -0.029 3.932 3.960 0.002 0.000 0.232 215 G HA3 -0.029 3.932 3.960 0.002 0.000 0.232 215 G C 1.611 176.649 174.900 0.230 0.000 0.986 215 G CA 1.248 46.443 45.100 0.157 0.000 0.643 215 G HN 2.194 nan 8.290 nan 0.000 0.522 216 V N -1.553 118.448 119.914 0.145 0.000 2.951 216 V HA 0.344 4.465 4.120 0.002 0.000 0.255 216 V C 1.240 177.445 176.094 0.186 0.000 1.088 216 V CA 1.381 63.760 62.300 0.131 0.000 1.109 216 V CB -0.510 31.325 31.823 0.021 0.000 0.724 216 V HN 0.559 nan 8.190 nan 0.000 0.471 217 H N 0.918 120.055 119.070 0.112 0.000 2.886 217 H HA 0.291 4.848 4.556 0.003 0.000 0.329 217 H C 1.465 176.828 175.328 0.059 0.000 1.044 217 H CA 0.336 56.438 56.048 0.090 0.000 1.456 217 H CB 0.712 30.554 29.762 0.132 0.000 1.464 217 H HN 0.210 nan 8.280 nan 0.000 0.573 218 R N 2.368 122.727 120.500 -0.235 0.000 2.241 218 R HA -0.115 4.227 4.340 0.002 0.000 0.224 218 R C 0.945 177.254 176.300 0.016 0.000 1.101 218 R CA 0.769 56.720 56.100 -0.249 0.000 0.995 218 R CB 0.021 30.025 30.300 -0.494 0.000 0.870 218 R HN 0.712 nan 8.270 nan 0.000 0.463 219 H N -0.615 118.598 119.070 0.238 0.000 2.547 219 H HA 0.066 4.623 4.556 0.002 0.000 0.272 219 H C 1.684 176.867 175.328 -0.241 0.000 0.989 219 H CA 0.742 56.812 56.048 0.036 0.000 1.214 219 H CB -0.062 29.707 29.762 0.012 0.000 1.389 219 H HN 0.078 nan 8.280 nan 0.000 0.577 220 T N 1.913 116.423 114.554 -0.073 0.000 2.622 220 T HA -0.106 4.245 4.350 0.002 0.000 0.266 220 T C -0.440 174.136 174.700 -0.206 0.000 1.047 220 T CA 1.729 63.756 62.100 -0.122 0.000 1.159 220 T CB -0.967 67.927 68.868 0.044 0.000 0.863 220 T HN 0.424 nan 8.240 nan 0.000 0.422 221 P HA -0.036 nan 4.420 nan 0.000 0.223 221 P C 1.307 178.501 177.300 -0.177 0.000 1.151 221 P CA 1.101 64.009 63.100 -0.320 0.000 0.787 221 P CB 0.056 31.405 31.700 -0.586 0.000 0.788 222 E N 0.070 120.183 120.200 -0.145 0.000 2.107 222 E HA -0.094 4.257 4.350 0.002 0.000 0.191 222 E C 2.112 178.655 176.600 -0.096 0.000 0.982 222 E CA 0.594 56.942 56.400 -0.087 0.000 0.809 222 E CB -0.394 29.290 29.700 -0.025 0.000 0.756 222 E HN 0.157 nan 8.360 nan 0.000 0.459 223 I N 0.865 121.366 120.570 -0.116 0.000 2.252 223 I HA -0.243 3.928 4.170 0.002 0.000 0.245 223 I C 2.542 178.630 176.117 -0.048 0.000 1.102 223 I CA 1.006 62.257 61.300 -0.082 0.000 1.385 223 I CB -0.289 37.634 38.000 -0.129 0.000 1.064 223 I HN 0.161 nan 8.210 nan 0.000 0.414 224 A N 0.047 122.831 122.820 -0.060 0.000 1.902 224 A HA -0.293 4.028 4.320 0.002 0.000 0.217 224 A C 2.319 179.877 177.584 -0.044 0.000 1.181 224 A CA 1.910 53.926 52.037 -0.033 0.000 0.623 224 A CB -0.731 18.251 19.000 -0.031 0.000 0.818 224 A HN 0.518 nan 8.150 nan 0.000 0.443 225 Q N -0.664 119.090 119.800 -0.076 0.000 2.050 225 Q HA -0.124 4.217 4.340 0.002 0.000 0.202 225 Q C 2.089 178.019 176.000 -0.118 0.000 0.980 225 Q CA 1.769 57.512 55.803 -0.100 0.000 0.840 225 Q CB -0.571 28.084 28.738 -0.138 0.000 0.898 225 Q HN 0.564 nan 8.270 nan 0.000 0.424 226 G N 1.001 109.723 108.800 -0.131 0.000 2.442 226 G HA2 -0.228 3.733 3.960 0.002 0.000 0.219 226 G HA3 -0.228 3.733 3.960 0.002 0.000 0.219 226 G C 1.397 176.271 174.900 -0.044 0.000 1.141 226 G CA 0.806 45.840 45.100 -0.111 0.000 0.763 226 G HN 0.312 nan 8.290 nan 0.000 0.554 227 L N -0.422 120.799 121.223 -0.003 0.000 2.056 227 L HA 0.007 4.348 4.340 0.002 0.000 0.207 227 L C 3.102 179.976 176.870 0.006 0.000 1.078 227 L CA 0.819 55.678 54.840 0.032 0.000 0.749 227 L CB -0.378 41.712 42.059 0.052 0.000 0.901 227 L HN 0.143 nan 8.230 nan 0.000 0.433 228 R N 0.162 120.654 120.500 -0.013 0.000 2.200 228 R HA -0.132 4.209 4.340 0.002 0.000 0.234 228 R C 2.179 178.462 176.300 -0.028 0.000 1.127 228 R CA 1.104 57.193 56.100 -0.017 0.000 0.989 228 R CB -0.370 29.918 30.300 -0.021 0.000 0.869 228 R HN 0.341 nan 8.270 nan 0.000 0.459 229 A N 0.634 123.426 122.820 -0.048 0.000 2.167 229 A HA -0.036 4.286 4.320 0.002 0.000 0.214 229 A C 1.931 179.483 177.584 -0.053 0.000 1.151 229 A CA 1.065 53.066 52.037 -0.060 0.000 0.735 229 A CB 0.059 19.003 19.000 -0.093 0.000 0.802 229 A HN 0.249 nan 8.150 nan 0.000 0.467 230 V N -4.821 115.074 119.914 -0.032 0.000 3.528 230 V HA 0.365 4.486 4.120 0.002 0.000 0.294 230 V C 0.435 176.532 176.094 0.005 0.000 1.404 230 V CA 0.747 63.039 62.300 -0.012 0.000 1.065 230 V CB -0.196 31.642 31.823 0.025 0.000 0.904 230 V HN 0.264 nan 8.190 nan 0.000 0.435 231 T N -0.625 113.930 114.554 0.001 0.000 2.900 231 T HA 0.433 4.784 4.350 0.002 0.000 0.303 231 T C -0.398 174.302 174.700 -0.002 0.000 1.142 231 T CA -0.096 62.005 62.100 0.002 0.000 1.007 231 T CB 2.113 70.987 68.868 0.009 0.000 1.156 231 T HN 0.177 nan 8.240 nan 0.000 0.490 232 D N 1.421 121.820 120.400 -0.002 0.000 2.348 232 D HA 0.133 4.774 4.640 0.002 0.000 0.211 232 D C 0.880 177.181 176.300 0.002 0.000 0.998 232 D CA 0.411 54.411 54.000 -0.001 0.000 0.873 232 D CB 0.308 41.107 40.800 -0.002 0.000 0.925 232 D HN 0.386 nan 8.370 nan 0.000 0.524 233 R N 1.141 121.643 120.500 0.004 0.000 2.637 233 R HA 0.146 4.487 4.340 0.002 0.000 0.269 233 R C -0.205 176.100 176.300 0.009 0.000 1.089 233 R CA -0.440 55.664 56.100 0.006 0.000 1.177 233 R CB 0.474 30.779 30.300 0.007 0.000 1.091 233 R HN -0.106 nan 8.270 nan 0.000 0.540 234 D N 1.472 121.879 120.400 0.011 0.000 2.346 234 D HA 0.075 4.717 4.640 0.002 0.000 0.260 234 D C -0.393 175.918 176.300 0.019 0.000 1.252 234 D CA 0.175 54.183 54.000 0.014 0.000 0.895 234 D CB 0.827 41.636 40.800 0.015 0.000 1.097 234 D HN 0.054 nan 8.370 nan 0.000 0.489 235 V N 2.609 122.535 119.914 0.020 0.000 2.465 235 V HA 0.329 4.450 4.120 0.002 0.000 0.279 235 V C 0.566 176.678 176.094 0.030 0.000 1.045 235 V CA -0.372 61.944 62.300 0.026 0.000 0.938 235 V CB 1.417 33.254 31.823 0.023 0.000 0.986 235 V HN 0.630 nan 8.190 nan 0.000 0.467 236 S N 4.002 119.725 115.700 0.038 0.000 2.566 236 S HA 0.855 5.326 4.470 0.002 0.000 0.298 236 S C -1.061 173.570 174.600 0.052 0.000 1.083 236 S CA -0.773 57.453 58.200 0.043 0.000 0.978 236 S CB 2.089 65.314 63.200 0.041 0.000 1.073 236 S HN 0.386 nan 8.310 nan 0.000 0.491 237 V N 1.922 121.870 119.914 0.058 0.000 2.482 237 V HA 0.601 4.722 4.120 0.002 0.000 0.295 237 V C -0.203 175.946 176.094 0.091 0.000 1.026 237 V CA -0.612 61.732 62.300 0.073 0.000 0.856 237 V CB 1.581 33.439 31.823 0.058 0.000 1.001 237 V HN 1.014 nan 8.190 nan 0.000 0.424 238 S N 5.777 121.531 115.700 0.090 0.000 2.410 238 S HA 0.648 5.119 4.470 0.002 0.000 0.304 238 S C -1.071 173.603 174.600 0.123 0.000 1.095 238 S CA -0.341 57.907 58.200 0.081 0.000 1.089 238 S CB 0.178 63.402 63.200 0.041 0.000 0.968 238 S HN 0.574 nan 8.310 nan 0.000 0.480 239 F N 4.618 124.533 119.950 -0.059 0.000 2.477 239 F HA 0.583 5.111 4.527 0.002 0.000 0.335 239 F C -0.530 175.159 175.800 -0.186 0.000 1.130 239 F CA -0.383 57.544 58.000 -0.122 0.000 0.948 239 F CB 1.808 40.730 39.000 -0.130 0.000 1.154 239 F HN 0.443 nan 8.300 nan 0.000 0.439 240 T N 8.105 122.106 114.554 -0.921 0.000 2.833 240 T HA 0.408 4.759 4.350 0.002 0.000 0.297 240 T C -2.896 171.069 174.700 -1.225 0.000 1.015 240 T CA -1.321 60.234 62.100 -0.909 0.000 0.963 240 T CB 1.475 70.080 68.868 -0.438 0.000 0.955 240 T HN 0.322 nan 8.240 nan 0.000 0.449 241 P HA 0.560 nan 4.420 nan 0.000 0.286 241 P C -1.103 175.849 177.300 -0.580 0.000 1.261 241 P CA -0.672 61.727 63.100 -1.168 0.000 0.821 241 P CB 1.299 32.062 31.700 -1.561 0.000 1.013 242 V N 3.774 123.604 119.914 -0.139 0.000 2.525 242 V HA 0.208 4.329 4.120 0.002 0.000 0.299 242 V C -0.005 176.228 176.094 0.233 0.000 1.034 242 V CA -0.810 61.527 62.300 0.063 0.000 0.863 242 V CB 1.711 33.534 31.823 -0.001 0.000 0.999 242 V HN 0.416 nan 8.190 nan 0.000 0.423 243 L N 7.240 128.644 121.223 0.302 0.000 2.319 243 L HA 0.636 4.977 4.340 0.002 0.000 0.280 243 L C -0.191 176.743 176.870 0.106 0.000 1.099 243 L CA 0.476 55.437 54.840 0.201 0.000 0.828 243 L CB 0.654 42.772 42.059 0.097 0.000 1.150 243 L HN 0.688 nan 8.230 nan 0.000 0.442 244 I N 2.533 123.153 120.570 0.082 0.000 2.957 244 I HA 0.604 4.775 4.170 0.002 0.000 0.310 244 I C -2.222 173.912 176.117 0.027 0.000 1.063 244 I CA -2.378 58.951 61.300 0.048 0.000 1.033 244 I CB 2.061 40.088 38.000 0.045 0.000 1.230 244 I HN 0.433 nan 8.210 nan 0.000 0.447 245 P HA 0.292 nan 4.420 nan 0.000 0.226 245 P C -0.662 176.635 177.300 -0.004 0.000 1.783 245 P CA 0.172 63.275 63.100 0.005 0.000 0.980 245 P CB -0.255 31.448 31.700 0.003 0.000 1.967 246 A N 0.187 123.002 122.820 -0.008 0.000 2.469 246 A HA 0.589 4.910 4.320 0.002 0.000 0.299 246 A C 1.144 178.704 177.584 -0.041 0.000 1.098 246 A CA -0.364 51.659 52.037 -0.023 0.000 0.737 246 A CB 1.056 20.044 19.000 -0.019 0.000 1.312 246 A HN 0.048 nan 8.150 nan 0.000 0.414 247 S N 0.045 115.705 115.700 -0.066 0.000 2.406 247 S HA 0.109 4.580 4.470 0.002 0.000 0.224 247 S C 0.889 175.412 174.600 -0.128 0.000 1.030 247 S CA 0.756 58.891 58.200 -0.108 0.000 0.958 247 S CB -0.037 63.080 63.200 -0.139 0.000 0.811 247 S HN 0.664 nan 8.310 nan 0.000 0.489 248 R N -0.338 120.099 120.500 -0.105 0.000 2.837 248 R HA 0.633 4.975 4.340 0.002 0.000 0.271 248 R C -0.680 175.578 176.300 -0.071 0.000 0.993 248 R CA -0.299 55.739 56.100 -0.104 0.000 0.931 248 R CB 2.026 32.256 30.300 -0.117 0.000 1.206 248 R HN 0.315 nan 8.270 nan 0.000 0.474 249 G N 1.399 110.159 108.800 -0.068 0.000 2.627 249 G HA2 0.055 4.016 3.960 0.002 0.000 0.680 249 G HA3 0.055 4.016 3.960 0.002 0.000 0.680 249 G C -1.296 173.586 174.900 -0.029 0.000 1.341 249 G CA -1.035 44.035 45.100 -0.050 0.000 0.835 249 G HN 0.413 nan 8.290 nan 0.000 0.643 250 I N 2.635 123.194 120.570 -0.019 0.000 2.466 250 I HA 0.458 4.630 4.170 0.002 0.000 0.289 250 I C -0.274 175.877 176.117 0.057 0.000 1.026 250 I CA -0.981 60.337 61.300 0.030 0.000 1.078 250 I CB 1.960 39.961 38.000 0.000 0.000 1.249 250 I HN 0.466 nan 8.210 nan 0.000 0.429 251 L N 6.590 127.866 121.223 0.088 0.000 2.318 251 L HA 0.662 5.003 4.340 0.002 0.000 0.277 251 L C -0.346 176.589 176.870 0.108 0.000 1.008 251 L CA -0.286 54.601 54.840 0.077 0.000 0.846 251 L CB 1.241 43.331 42.059 0.053 0.000 1.220 251 L HN 0.716 nan 8.230 nan 0.000 0.423 252 A N 3.607 126.497 122.820 0.117 0.000 2.260 252 A HA 0.631 4.953 4.320 0.002 0.000 0.314 252 A C 0.012 177.644 177.584 0.080 0.000 1.257 252 A CA -0.325 51.794 52.037 0.136 0.000 0.871 252 A CB 0.449 19.560 19.000 0.185 0.000 1.166 252 A HN 0.693 nan 8.150 nan 0.000 0.522 253 T N 2.528 117.116 114.554 0.057 0.000 2.733 253 T HA 0.422 4.773 4.350 0.002 0.000 0.294 253 T C -0.530 174.185 174.700 0.026 0.000 0.956 253 T CA 0.003 62.112 62.100 0.015 0.000 0.987 253 T CB -0.106 68.760 68.868 -0.003 0.000 0.920 253 T HN 0.650 nan 8.240 nan 0.000 0.470 254 C N 3.800 123.104 119.300 0.007 0.000 2.369 254 C HA 0.836 5.297 4.460 0.002 0.000 0.322 254 C C 0.656 175.652 174.990 0.010 0.000 1.258 254 C CA -1.005 58.041 59.018 0.046 0.000 1.487 254 C CB 0.473 28.271 27.740 0.097 0.000 2.165 254 C HN 1.005 nan 8.230 nan 0.000 0.483 255 T N 0.108 114.696 114.554 0.058 0.000 2.906 255 T HA 0.930 5.281 4.350 0.002 0.000 0.295 255 T C -0.734 174.051 174.700 0.142 0.000 1.061 255 T CA -0.440 61.699 62.100 0.064 0.000 1.000 255 T CB 2.046 70.929 68.868 0.025 0.000 1.103 255 T HN 1.423 nan 8.240 nan 0.000 0.486 256 A N 1.716 124.653 122.820 0.195 0.000 2.605 256 A HA 0.753 5.075 4.320 0.002 0.000 0.294 256 A C -0.834 176.845 177.584 0.157 0.000 1.062 256 A CA -1.137 51.001 52.037 0.168 0.000 0.682 256 A CB 1.254 20.365 19.000 0.184 0.000 1.278 256 A HN 0.733 nan 8.150 nan 0.000 0.410 257 R N 0.686 121.246 120.500 0.100 0.000 2.570 257 R HA 0.489 4.830 4.340 0.002 0.000 0.277 257 R C -0.124 176.223 176.300 0.077 0.000 1.039 257 R CA 0.402 56.550 56.100 0.080 0.000 1.065 257 R CB 0.343 30.674 30.300 0.052 0.000 0.964 257 R HN 0.770 nan 8.270 nan 0.000 0.428 258 T N 1.117 115.717 114.554 0.078 0.000 2.894 258 T HA 0.470 4.821 4.350 0.002 0.000 0.309 258 T C 0.105 174.830 174.700 0.042 0.000 1.208 258 T CA -0.663 61.468 62.100 0.051 0.000 1.016 258 T CB 1.147 70.056 68.868 0.068 0.000 1.192 258 T HN 0.628 nan 8.240 nan 0.000 0.491 259 R N 1.238 121.751 120.500 0.021 0.000 2.572 259 R HA 0.331 4.672 4.340 0.002 0.000 0.370 259 R C -0.123 176.184 176.300 0.011 0.000 1.005 259 R CA -0.228 55.883 56.100 0.019 0.000 1.146 259 R CB 0.865 31.173 30.300 0.013 0.000 1.390 259 R HN 0.441 nan 8.270 nan 0.000 0.553 260 S N 2.026 117.729 115.700 0.005 0.000 2.562 260 S HA 0.318 4.790 4.470 0.002 0.000 0.275 260 S C -2.342 172.267 174.600 0.015 0.000 1.281 260 S CA -1.168 57.030 58.200 -0.003 0.000 1.045 260 S CB 1.261 64.442 63.200 -0.032 0.000 0.962 260 S HN -0.058 nan 8.310 nan 0.000 0.503 261 P HA 0.035 nan 4.420 nan 0.000 0.266 261 P C 0.929 178.249 177.300 0.034 0.000 1.195 261 P CA -0.339 62.773 63.100 0.022 0.000 0.768 261 P CB 0.368 32.076 31.700 0.013 0.000 0.838 262 L N 3.691 124.943 121.223 0.047 0.000 2.081 262 L HA -0.211 4.130 4.340 0.002 0.000 0.212 262 L C 2.242 179.144 176.870 0.052 0.000 1.080 262 L CA 2.254 57.133 54.840 0.066 0.000 0.754 262 L CB -1.310 40.782 42.059 0.054 0.000 0.893 262 L HN 0.358 nan 8.230 nan 0.000 0.433 263 S N -1.383 114.337 115.700 0.033 0.000 2.382 263 S HA -0.234 4.237 4.470 0.002 0.000 0.228 263 S C 1.931 176.548 174.600 0.028 0.000 1.027 263 S CA 1.540 59.756 58.200 0.027 0.000 0.991 263 S CB -0.202 63.007 63.200 0.015 0.000 0.823 263 S HN 0.709 nan 8.310 nan 0.000 0.469 264 Q N 0.093 119.905 119.800 0.021 0.000 2.079 264 Q HA -0.002 4.339 4.340 0.002 0.000 0.200 264 Q C 2.286 178.300 176.000 0.023 0.000 0.974 264 Q CA 1.409 57.219 55.803 0.011 0.000 0.840 264 Q CB -0.284 28.451 28.738 -0.005 0.000 0.898 264 Q HN 0.500 nan 8.270 nan 0.000 0.430 265 L N 0.355 121.600 121.223 0.036 0.000 2.012 265 L HA -0.224 4.118 4.340 0.002 0.000 0.210 265 L C 2.548 179.546 176.870 0.213 0.000 1.073 265 L CA 1.365 56.253 54.840 0.080 0.000 0.748 265 L CB -0.376 41.722 42.059 0.066 0.000 0.891 265 L HN 0.147 nan 8.230 nan 0.000 0.431 266 R N -0.248 120.339 120.500 0.145 0.000 2.105 266 R HA -0.156 4.185 4.340 0.002 0.000 0.239 266 R C 2.369 178.751 176.300 0.137 0.000 1.135 266 R CA 1.365 57.550 56.100 0.141 0.000 0.967 266 R CB -0.601 29.739 30.300 0.067 0.000 0.861 266 R HN 0.396 nan 8.270 nan 0.000 0.442 267 A N 1.306 124.172 122.820 0.077 0.000 1.933 267 A HA -0.111 4.210 4.320 0.002 0.000 0.218 267 A C 2.376 179.970 177.584 0.017 0.000 1.175 267 A CA 1.687 53.745 52.037 0.035 0.000 0.628 267 A CB -0.471 18.533 19.000 0.008 0.000 0.814 267 A HN 0.396 nan 8.150 nan 0.000 0.444 268 A N -1.364 121.465 122.820 0.016 0.000 1.898 268 A HA -0.047 4.275 4.320 0.002 0.000 0.216 268 A C 2.064 179.489 177.584 -0.265 0.000 1.181 268 A CA 1.443 53.410 52.037 -0.116 0.000 0.620 268 A CB -0.782 18.119 19.000 -0.164 0.000 0.819 268 A HN 0.594 nan 8.150 nan 0.000 0.442 269 Y N 0.270 120.499 120.300 -0.119 0.000 2.181 269 Y HA -0.175 4.376 4.550 0.002 0.000 0.288 269 Y C 2.664 178.534 175.900 -0.049 0.000 1.146 269 Y CA 1.410 59.437 58.100 -0.122 0.000 1.164 269 Y CB -0.077 38.406 38.460 0.038 0.000 0.982 269 Y HN 0.251 nan 8.280 nan 0.000 0.515 270 E N 0.643 120.921 120.200 0.130 0.000 2.038 270 E HA -0.248 4.104 4.350 0.002 0.000 0.195 270 E C 2.114 178.796 176.600 0.136 0.000 1.000 270 E CA 1.229 57.702 56.400 0.121 0.000 0.803 270 E CB -0.429 29.308 29.700 0.062 0.000 0.750 270 E HN 0.415 nan 8.360 nan 0.000 0.448 271 K N 0.560 120.986 120.400 0.044 0.000 2.044 271 K HA -0.175 4.146 4.320 0.002 0.000 0.210 271 K C 2.084 178.742 176.600 0.097 0.000 1.049 271 K CA 1.618 57.952 56.287 0.078 0.000 0.927 271 K CB -0.141 32.349 32.500 -0.017 0.000 0.713 271 K HN 0.080 nan 8.250 nan 0.000 0.443 272 A N -0.187 122.534 122.820 -0.165 0.000 1.898 272 A HA -0.130 4.192 4.320 0.002 0.000 0.216 272 A C 1.312 178.777 177.584 -0.197 0.000 1.181 272 A CA 1.312 53.142 52.037 -0.344 0.000 0.620 272 A CB -0.391 18.028 19.000 -0.970 0.000 0.819 272 A HN 0.483 nan 8.150 nan 0.000 0.442 273 Y N -0.881 119.456 120.300 0.062 0.000 2.453 273 Y HA 0.084 4.635 4.550 0.002 0.000 0.247 273 Y C 2.020 177.923 175.900 0.005 0.000 1.124 273 Y CA -0.475 57.651 58.100 0.043 0.000 1.243 273 Y CB -0.624 37.880 38.460 0.074 0.000 1.213 273 Y HN 0.678 nan 8.280 nan 0.000 0.523 274 H N -0.635 118.526 119.070 0.152 0.000 2.390 274 H HA -0.050 4.508 4.556 0.002 0.000 0.298 274 H C 1.318 176.696 175.328 0.083 0.000 1.106 274 H CA 1.684 57.788 56.048 0.094 0.000 1.297 274 H CB -0.267 29.526 29.762 0.052 0.000 1.375 274 H HN 0.202 nan 8.280 nan 0.000 0.509 275 A N 1.189 123.659 122.820 -0.584 0.000 2.460 275 A HA 0.119 4.440 4.320 0.002 0.000 0.258 275 A C 0.167 177.677 177.584 -0.123 0.000 1.300 275 A CA -0.417 51.438 52.037 -0.303 0.000 0.913 275 A CB 0.242 19.012 19.000 -0.384 0.000 1.031 275 A HN 0.215 nan 8.150 nan 0.000 0.512 276 E N 1.249 121.432 120.200 -0.029 0.000 2.044 276 E HA 0.176 4.528 4.350 0.002 0.000 0.282 276 E C -1.773 174.816 176.600 -0.019 0.000 1.031 276 E CA -2.054 54.371 56.400 0.041 0.000 0.824 276 E CB 1.214 31.027 29.700 0.189 0.000 1.076 276 E HN 0.260 nan 8.360 nan 0.000 0.395 277 P HA -0.105 nan 4.420 nan 0.000 0.220 277 P C 0.809 177.911 177.300 -0.329 0.000 1.148 277 P CA 1.004 63.923 63.100 -0.301 0.000 0.803 277 P CB 0.128 31.511 31.700 -0.528 0.000 0.782 278 F N -0.677 119.305 119.950 0.053 0.000 2.754 278 F HA 0.142 4.670 4.527 0.002 0.000 0.297 278 F C 1.343 177.172 175.800 0.050 0.000 1.122 278 F CA -0.071 57.959 58.000 0.051 0.000 1.400 278 F CB -0.166 38.856 39.000 0.037 0.000 1.117 278 F HN -0.214 nan 8.300 nan 0.000 0.587 279 I N 0.289 120.938 120.570 0.131 0.000 2.315 279 I HA 0.088 4.259 4.170 0.002 0.000 0.291 279 I C -0.902 175.272 176.117 0.094 0.000 1.006 279 I CA -1.048 60.250 61.300 -0.003 0.000 1.265 279 I CB 0.213 37.979 38.000 -0.389 0.000 1.387 279 I HN -0.013 nan 8.210 nan 0.000 0.475 280 Y N 7.028 127.326 120.300 -0.004 0.000 2.345 280 Y HA 0.482 5.033 4.550 0.002 0.000 0.331 280 Y C -0.654 175.200 175.900 -0.078 0.000 0.959 280 Y CA -0.675 57.383 58.100 -0.069 0.000 1.204 280 Y CB 1.179 39.501 38.460 -0.230 0.000 1.135 280 Y HN 0.416 nan 8.280 nan 0.000 0.477 281 L N 7.121 128.083 121.223 -0.436 0.000 2.313 281 L HA 0.208 4.549 4.340 0.002 0.000 0.282 281 L C -0.099 176.408 176.870 -0.606 0.000 1.092 281 L CA -0.444 54.196 54.840 -0.333 0.000 0.831 281 L CB 0.417 42.396 42.059 -0.132 0.000 1.159 281 L HN 0.593 nan 8.230 nan 0.000 0.442 282 M N 4.316 123.716 119.600 -0.334 0.000 2.249 282 M HA 0.177 4.658 4.480 0.002 0.000 0.340 282 M C -1.957 174.223 176.300 -0.200 0.000 1.166 282 M CA -1.832 53.328 55.300 -0.233 0.000 1.115 282 M CB -0.643 31.930 32.600 -0.044 0.000 1.606 282 M HN 0.208 nan 8.290 nan 0.000 0.448 283 P HA -0.000 nan 4.420 nan 0.000 0.268 283 P C -0.255 177.020 177.300 -0.042 0.000 1.208 283 P CA -0.037 63.020 63.100 -0.070 0.000 0.777 283 P CB 0.305 32.000 31.700 -0.008 0.000 0.875 284 E N 1.408 121.587 120.200 -0.035 0.000 2.652 284 E HA 0.077 4.428 4.350 0.002 0.000 0.255 284 E C 1.554 178.146 176.600 -0.013 0.000 0.952 284 E CA 1.652 58.038 56.400 -0.024 0.000 0.947 284 E CB -0.528 29.161 29.700 -0.017 0.000 0.912 284 E HN 0.793 nan 8.360 nan 0.000 0.489 285 G N 3.107 111.899 108.800 -0.014 0.000 2.159 285 G HA2 -0.299 3.662 3.960 0.002 0.000 0.256 285 G HA3 -0.299 3.662 3.960 0.002 0.000 0.256 285 G C 0.205 175.105 174.900 -0.000 0.000 0.977 285 G CA 0.352 45.448 45.100 -0.007 0.000 0.652 285 G HN 0.465 nan 8.290 nan 0.000 0.531 286 Q N -0.906 118.895 119.800 0.001 0.000 2.348 286 Q HA 0.840 5.181 4.340 0.002 0.000 0.271 286 Q C -0.272 175.736 176.000 0.014 0.000 1.067 286 Q CA -0.779 55.035 55.803 0.017 0.000 0.839 286 Q CB 2.205 30.966 28.738 0.039 0.000 1.354 286 Q HN 0.307 nan 8.270 nan 0.000 0.447 287 L N 1.277 122.517 121.223 0.028 0.000 2.371 287 L HA 0.599 4.940 4.340 0.002 0.000 0.262 287 L C -2.395 174.514 176.870 0.065 0.000 1.006 287 L CA -2.286 52.570 54.840 0.027 0.000 0.818 287 L CB 2.008 44.071 42.059 0.008 0.000 1.354 287 L HN 0.404 nan 8.230 nan 0.000 0.415 288 P HA 0.262 nan 4.420 nan 0.000 0.272 288 P C -1.511 175.843 177.300 0.089 0.000 1.230 288 P CA -0.428 62.754 63.100 0.136 0.000 0.788 288 P CB 0.479 32.260 31.700 0.134 0.000 0.949 289 R N -1.155 119.399 120.500 0.091 0.000 2.651 289 R HA 0.436 4.777 4.340 0.002 0.000 0.278 289 R C 0.553 176.853 176.300 0.000 0.000 1.010 289 R CA -0.721 55.402 56.100 0.039 0.000 0.896 289 R CB 0.538 30.858 30.300 0.034 0.000 1.211 289 R HN 0.419 nan 8.270 nan 0.000 0.456 290 T N -0.892 113.655 114.554 -0.013 0.000 2.915 290 T HA -0.077 4.274 4.350 0.002 0.000 0.269 290 T C 1.935 176.598 174.700 -0.062 0.000 1.071 290 T CA 1.223 63.297 62.100 -0.043 0.000 1.132 290 T CB -0.370 68.482 68.868 -0.027 0.000 0.878 290 T HN 0.762 nan 8.240 nan 0.000 0.479 291 G N 1.377 110.154 108.800 -0.039 0.000 2.442 291 G HA2 0.023 3.984 3.960 0.002 0.000 0.219 291 G HA3 0.023 3.984 3.960 0.002 0.000 0.219 291 G C 1.818 176.685 174.900 -0.055 0.000 1.141 291 G CA 0.651 45.727 45.100 -0.040 0.000 0.763 291 G HN 0.752 nan 8.290 nan 0.000 0.554 292 A N 0.130 122.915 122.820 -0.057 0.000 2.119 292 A HA 0.236 4.557 4.320 0.002 0.000 0.217 292 A C 2.331 179.802 177.584 -0.188 0.000 1.153 292 A CA 1.882 53.879 52.037 -0.067 0.000 0.692 292 A CB -0.215 18.808 19.000 0.038 0.000 0.799 292 A HN 0.913 nan 8.150 nan 0.000 0.458 293 V N -3.755 116.011 119.914 -0.246 0.000 3.605 293 V HA 0.314 4.435 4.120 0.002 0.000 0.284 293 V C 0.438 176.441 176.094 -0.153 0.000 1.386 293 V CA -0.783 61.347 62.300 -0.283 0.000 1.053 293 V CB -0.616 30.982 31.823 -0.375 0.000 0.857 293 V HN 0.180 nan 8.190 nan 0.000 0.436 294 I N 3.311 123.812 120.570 -0.115 0.000 2.752 294 I HA 0.336 4.507 4.170 0.002 0.000 0.289 294 I C 1.710 177.780 176.117 -0.078 0.000 1.197 294 I CA 1.713 62.958 61.300 -0.091 0.000 1.432 294 I CB -0.480 37.473 38.000 -0.078 0.000 1.359 294 I HN 0.590 nan 8.210 nan 0.000 0.571 295 G N 4.568 113.322 108.800 -0.076 0.000 2.168 295 G HA2 -0.246 3.715 3.960 0.002 0.000 0.263 295 G HA3 -0.246 3.715 3.960 0.002 0.000 0.263 295 G C 0.340 175.212 174.900 -0.048 0.000 0.977 295 G CA 0.580 45.643 45.100 -0.061 0.000 0.659 295 G HN 0.964 nan 8.290 nan 0.000 0.533 296 S N -1.379 114.287 115.700 -0.056 0.000 2.664 296 S HA 0.644 5.115 4.470 0.002 0.000 0.304 296 S C 0.418 174.986 174.600 -0.055 0.000 1.099 296 S CA 0.001 58.182 58.200 -0.031 0.000 1.003 296 S CB 1.897 65.085 63.200 -0.019 0.000 1.092 296 S HN 0.217 nan 8.310 nan 0.000 0.525 297 N N 0.333 119.009 118.700 -0.040 0.000 2.313 297 N HA 0.330 5.071 4.740 0.002 0.000 0.207 297 N C 0.068 175.527 175.510 -0.084 0.000 1.141 297 N CA 0.021 52.959 53.050 -0.186 0.000 0.830 297 N CB -0.091 38.091 38.487 -0.509 0.000 1.008 297 N HN 0.793 nan 8.380 nan 0.000 0.481 298 A N -0.197 122.656 122.820 0.054 0.000 2.286 298 A HA 0.772 5.093 4.320 0.002 0.000 0.286 298 A C -0.277 177.341 177.584 0.056 0.000 1.097 298 A CA -0.471 51.657 52.037 0.152 0.000 0.821 298 A CB 0.689 19.793 19.000 0.174 0.000 1.076 298 A HN 0.280 nan 8.150 nan 0.000 0.490 299 A N 1.143 124.050 122.820 0.145 0.000 2.330 299 A HA 0.633 4.954 4.320 0.002 0.000 0.313 299 A C -0.602 177.156 177.584 0.290 0.000 1.124 299 A CA -0.455 51.648 52.037 0.111 0.000 0.774 299 A CB 0.433 19.465 19.000 0.053 0.000 1.198 299 A HN 0.940 nan 8.150 nan 0.000 0.465 300 H N 1.764 120.882 119.070 0.081 0.000 2.459 300 H HA 0.602 5.159 4.556 0.002 0.000 0.332 300 H C -0.892 174.483 175.328 0.077 0.000 1.094 300 H CA -0.433 55.699 56.048 0.140 0.000 1.224 300 H CB 1.550 31.404 29.762 0.153 0.000 1.449 300 H HN 0.530 nan 8.280 nan 0.000 0.484 301 I N 2.178 122.838 120.570 0.150 0.000 2.582 301 I HA 0.522 4.693 4.170 0.002 0.000 0.292 301 I C -0.655 175.457 176.117 -0.008 0.000 1.066 301 I CA -0.720 60.618 61.300 0.063 0.000 1.053 301 I CB 2.070 40.112 38.000 0.070 0.000 1.241 301 I HN 0.566 nan 8.210 nan 0.000 0.421 302 A N 5.266 128.054 122.820 -0.053 0.000 2.435 302 A HA 0.914 5.235 4.320 0.002 0.000 0.304 302 A C -0.949 176.511 177.584 -0.207 0.000 1.064 302 A CA -0.624 51.347 52.037 -0.110 0.000 0.727 302 A CB 2.065 21.021 19.000 -0.073 0.000 1.284 302 A HN 0.630 nan 8.150 nan 0.000 0.415 303 V N -1.758 118.008 119.914 -0.247 0.000 2.914 303 V HA 1.041 5.162 4.120 0.002 0.000 0.314 303 V C -0.167 175.797 176.094 -0.217 0.000 1.084 303 V CA -0.180 61.912 62.300 -0.347 0.000 0.963 303 V CB 1.169 32.759 31.823 -0.388 0.000 1.025 303 V HN 2.359 nan 8.190 nan 0.000 0.432 304 A N 2.300 124.960 122.820 -0.268 0.000 2.609 304 A HA 0.902 5.223 4.320 0.002 0.000 0.291 304 A C -1.375 176.173 177.584 -0.060 0.000 1.096 304 A CA -0.579 51.385 52.037 -0.122 0.000 0.684 304 A CB 1.961 20.890 19.000 -0.119 0.000 1.282 304 A HN 1.574 nan 8.150 nan 0.000 0.412 305 V N 1.512 121.436 119.914 0.017 0.000 2.540 305 V HA 0.416 4.537 4.120 0.002 0.000 0.302 305 V C -0.992 175.116 176.094 0.023 0.000 1.035 305 V CA -0.495 61.843 62.300 0.063 0.000 0.873 305 V CB 1.838 33.723 31.823 0.104 0.000 0.992 305 V HN 0.879 nan 8.190 nan 0.000 0.428 306 D N 3.519 123.932 120.400 0.021 0.000 2.441 306 D HA 0.208 4.849 4.640 0.002 0.000 0.221 306 D C 1.049 177.363 176.300 0.024 0.000 1.156 306 D CA -0.039 53.968 54.000 0.012 0.000 0.896 306 D CB 1.127 41.928 40.800 0.002 0.000 1.028 306 D HN 0.639 nan 8.370 nan 0.000 0.509 307 E N 1.960 122.173 120.200 0.021 0.000 2.072 307 E HA -0.165 4.186 4.350 0.002 0.000 0.191 307 E C 0.743 177.354 176.600 0.019 0.000 0.985 307 E CA 0.921 57.334 56.400 0.023 0.000 0.801 307 E CB 0.302 30.013 29.700 0.018 0.000 0.750 307 E HN 0.484 nan 8.360 nan 0.000 0.452 308 D N 0.521 120.929 120.400 0.013 0.000 2.123 308 D HA -0.135 4.506 4.640 0.002 0.000 0.196 308 D C 1.581 177.889 176.300 0.013 0.000 0.992 308 D CA 1.416 55.422 54.000 0.011 0.000 0.833 308 D CB -0.139 40.665 40.800 0.007 0.000 0.954 308 D HN 0.163 nan 8.370 nan 0.000 0.455 309 A N -0.134 122.695 122.820 0.015 0.000 2.251 309 A HA 0.012 4.334 4.320 0.002 0.000 0.209 309 A C 0.534 178.134 177.584 0.026 0.000 1.187 309 A CA 0.117 52.164 52.037 0.017 0.000 0.823 309 A CB -0.304 18.704 19.000 0.014 0.000 0.846 309 A HN 0.207 nan 8.150 nan 0.000 0.486 310 Q N -0.084 119.734 119.800 0.031 0.000 2.435 310 Q HA -0.149 4.192 4.340 0.002 0.000 0.312 310 Q C -0.771 175.264 176.000 0.059 0.000 1.333 310 Q CA 1.012 56.840 55.803 0.041 0.000 0.883 310 Q CB -2.186 26.571 28.738 0.032 0.000 1.170 310 Q HN 0.494 nan 8.270 nan 0.000 0.443 311 T N 0.478 115.072 114.554 0.068 0.000 2.848 311 T HA 0.507 4.859 4.350 0.002 0.000 0.285 311 T C -0.774 174.007 174.700 0.134 0.000 0.995 311 T CA -0.613 61.541 62.100 0.090 0.000 0.970 311 T CB 0.748 69.646 68.868 0.050 0.000 0.976 311 T HN 0.271 nan 8.240 nan 0.000 0.441 312 F N 4.339 124.297 119.950 0.012 0.000 2.412 312 F HA 0.593 5.122 4.527 0.002 0.000 0.348 312 F C -0.623 175.180 175.800 0.005 0.000 1.102 312 F CA -0.601 57.404 58.000 0.008 0.000 1.196 312 F CB 0.600 39.615 39.000 0.025 0.000 1.144 312 F HN 0.244 nan 8.300 nan 0.000 0.541 313 V N 5.674 125.182 119.914 -0.677 0.000 2.483 313 V HA 0.737 4.858 4.120 0.002 0.000 0.297 313 V C -0.441 175.110 176.094 -0.905 0.000 1.027 313 V CA -0.732 61.216 62.300 -0.586 0.000 0.855 313 V CB 1.026 32.677 31.823 -0.288 0.000 0.995 313 V HN 1.047 nan 8.190 nan 0.000 0.424 314 A N 6.368 128.772 122.820 -0.694 0.000 2.331 314 A HA 0.904 5.225 4.320 0.002 0.000 0.320 314 A C -0.873 176.598 177.584 -0.188 0.000 1.138 314 A CA -0.520 51.236 52.037 -0.469 0.000 0.790 314 A CB 0.911 19.751 19.000 -0.267 0.000 1.206 314 A HN 0.609 nan 8.150 nan 0.000 0.470 315 I N 1.748 122.238 120.570 -0.133 0.000 2.378 315 I HA 0.634 4.805 4.170 0.002 0.000 0.291 315 I C 0.363 176.487 176.117 0.012 0.000 0.992 315 I CA -0.388 60.887 61.300 -0.042 0.000 1.154 315 I CB 1.086 39.063 38.000 -0.039 0.000 1.315 315 I HN 0.727 nan 8.210 nan 0.000 0.448 316 A N 5.083 127.934 122.820 0.052 0.000 2.356 316 A HA 0.894 5.215 4.320 0.002 0.000 0.310 316 A C -0.586 177.042 177.584 0.074 0.000 1.075 316 A CA -0.567 51.517 52.037 0.079 0.000 0.746 316 A CB 1.594 20.655 19.000 0.103 0.000 1.221 316 A HN 0.813 nan 8.150 nan 0.000 0.443 317 A N 2.431 125.293 122.820 0.071 0.000 2.318 317 A HA 0.840 5.161 4.320 0.002 0.000 0.324 317 A C -0.276 177.303 177.584 -0.008 0.000 1.170 317 A CA -0.465 51.590 52.037 0.031 0.000 0.810 317 A CB 0.286 19.296 19.000 0.016 0.000 1.198 317 A HN 1.698 nan 8.150 nan 0.000 0.484 318 I N -1.268 119.287 120.570 -0.025 0.000 3.095 318 I HA 0.542 4.713 4.170 0.002 0.000 0.310 318 I C -1.103 174.971 176.117 -0.072 0.000 1.196 318 I CA -0.959 60.308 61.300 -0.054 0.000 0.985 318 I CB 2.183 40.165 38.000 -0.031 0.000 1.250 318 I HN 0.437 nan 8.210 nan 0.000 0.446 319 D N 3.448 123.795 120.400 -0.089 0.000 2.325 319 D HA 0.071 4.712 4.640 0.002 0.000 0.251 319 D C 1.079 177.329 176.300 -0.084 0.000 1.196 319 D CA -0.078 53.869 54.000 -0.089 0.000 0.866 319 D CB 0.880 41.622 40.800 -0.096 0.000 1.101 319 D HN 0.749 nan 8.370 nan 0.000 0.476 320 N N 4.648 123.296 118.700 -0.086 0.000 2.205 320 N HA -0.199 4.542 4.740 0.002 0.000 0.186 320 N C 1.634 177.101 175.510 -0.071 0.000 1.015 320 N CA 0.871 53.867 53.050 -0.090 0.000 0.862 320 N CB -0.168 38.251 38.487 -0.113 0.000 0.986 320 N HN 0.488 nan 8.380 nan 0.000 0.429 321 L N 0.174 121.351 121.223 -0.075 0.000 2.375 321 L HA 0.072 4.413 4.340 0.002 0.000 0.215 321 L C 1.850 178.680 176.870 -0.067 0.000 1.108 321 L CA 0.105 54.908 54.840 -0.062 0.000 0.830 321 L CB 0.157 42.169 42.059 -0.080 0.000 0.959 321 L HN 0.008 nan 8.230 nan 0.000 0.457 322 V N -1.010 118.855 119.914 -0.082 0.000 3.064 322 V HA -0.009 4.112 4.120 0.002 0.000 0.215 322 V C 2.018 178.044 176.094 -0.113 0.000 1.167 322 V CA 0.444 62.687 62.300 -0.096 0.000 1.286 322 V CB -0.364 31.398 31.823 -0.101 0.000 1.103 322 V HN 0.084 nan 8.190 nan 0.000 0.510 323 K N 1.637 121.962 120.400 -0.125 0.000 2.211 323 K HA -0.090 4.231 4.320 0.002 0.000 0.204 323 K C 1.790 178.334 176.600 -0.093 0.000 1.047 323 K CA 1.685 57.892 56.287 -0.132 0.000 0.935 323 K CB -1.040 31.393 32.500 -0.113 0.000 0.728 323 K HN 0.512 nan 8.250 nan 0.000 0.452 324 G N -1.686 107.068 108.800 -0.076 0.000 2.572 324 G HA2 -0.065 3.896 3.960 0.002 0.000 0.216 324 G HA3 -0.065 3.896 3.960 0.002 0.000 0.216 324 G C 0.690 175.560 174.900 -0.049 0.000 1.133 324 G CA 1.214 46.276 45.100 -0.063 0.000 0.791 324 G HN 0.435 nan 8.290 nan 0.000 0.538 325 T N -0.725 113.801 114.554 -0.046 0.000 3.368 325 T HA 0.362 4.713 4.350 0.002 0.000 0.118 325 T C 2.343 177.033 174.700 -0.016 0.000 0.788 325 T CA 0.527 62.618 62.100 -0.015 0.000 0.733 325 T CB -0.567 68.308 68.868 0.011 0.000 1.236 325 T HN 0.103 nan 8.240 nan 0.000 0.259 326 A N 1.189 123.992 122.820 -0.029 0.000 1.930 326 A HA 0.258 4.579 4.320 0.002 0.000 0.217 326 A C 2.315 179.867 177.584 -0.053 0.000 1.175 326 A CA 2.236 54.245 52.037 -0.047 0.000 0.627 326 A CB -1.442 17.508 19.000 -0.084 0.000 0.815 326 A HN 0.606 nan 8.150 nan 0.000 0.443 327 G N -0.509 108.243 108.800 -0.081 0.000 2.402 327 G HA2 0.051 4.012 3.960 0.002 0.000 0.216 327 G HA3 0.051 4.012 3.960 0.002 0.000 0.216 327 G C 1.761 176.584 174.900 -0.127 0.000 1.162 327 G CA 1.317 46.345 45.100 -0.120 0.000 0.777 327 G HN 0.757 nan 8.290 nan 0.000 0.539 328 A N 1.378 124.131 122.820 -0.113 0.000 1.892 328 A HA 0.131 4.453 4.320 0.002 0.000 0.218 328 A C 2.837 180.410 177.584 -0.018 0.000 1.188 328 A CA 2.579 54.562 52.037 -0.091 0.000 0.631 328 A CB -0.938 18.005 19.000 -0.095 0.000 0.822 328 A HN 0.839 nan 8.150 nan 0.000 0.447 329 A N -0.739 122.107 122.820 0.043 0.000 1.883 329 A HA -0.034 4.288 4.320 0.002 0.000 0.217 329 A C 2.250 179.982 177.584 0.247 0.000 1.186 329 A CA 1.969 54.110 52.037 0.174 0.000 0.624 329 A CB -1.007 18.174 19.000 0.302 0.000 0.822 329 A HN 0.462 nan 8.150 nan 0.000 0.444 330 V N -0.076 119.953 119.914 0.191 0.000 2.427 330 V HA -0.284 3.838 4.120 0.002 0.000 0.248 330 V C 2.686 178.881 176.094 0.168 0.000 1.051 330 V CA 2.184 64.612 62.300 0.215 0.000 1.048 330 V CB -0.818 31.098 31.823 0.154 0.000 0.666 330 V HN 0.752 nan 8.190 nan 0.000 0.456 331 Q N 0.108 119.954 119.800 0.076 0.000 2.061 331 Q HA -0.212 4.129 4.340 0.002 0.000 0.204 331 Q C 2.393 178.444 176.000 0.085 0.000 0.984 331 Q CA 2.301 58.147 55.803 0.072 0.000 0.846 331 Q CB -0.110 28.603 28.738 -0.041 0.000 0.902 331 Q HN 0.647 nan 8.270 nan 0.000 0.421 332 S N 0.596 116.325 115.700 0.048 0.000 2.383 332 S HA -0.164 4.307 4.470 0.002 0.000 0.227 332 S C 1.780 176.375 174.600 -0.007 0.000 1.026 332 S CA 1.286 59.498 58.200 0.019 0.000 0.981 332 S CB -0.290 62.909 63.200 -0.002 0.000 0.818 332 S HN 0.451 nan 8.310 nan 0.000 0.472 333 M N 2.064 121.674 119.600 0.016 0.000 2.080 333 M HA -0.208 4.273 4.480 0.002 0.000 0.260 333 M C 1.627 177.879 176.300 -0.080 0.000 1.068 333 M CA 1.625 56.894 55.300 -0.052 0.000 1.109 333 M CB -0.449 32.186 32.600 0.059 0.000 1.342 333 M HN 0.183 nan 8.290 nan 0.000 0.405 334 N N 0.928 119.667 118.700 0.065 0.000 2.061 334 N HA -0.172 4.569 4.740 0.002 0.000 0.193 334 N C 1.776 177.310 175.510 0.040 0.000 1.030 334 N CA 1.559 54.692 53.050 0.138 0.000 0.856 334 N CB -0.752 37.907 38.487 0.287 0.000 1.023 334 N HN 0.417 nan 8.380 nan 0.000 0.424 335 L N 0.710 121.956 121.223 0.039 0.000 2.013 335 L HA -0.199 4.142 4.340 0.002 0.000 0.212 335 L C 2.429 179.262 176.870 -0.062 0.000 1.073 335 L CA 1.483 56.328 54.840 0.010 0.000 0.753 335 L CB -0.586 41.486 42.059 0.022 0.000 0.890 335 L HN 0.142 nan 8.230 nan 0.000 0.432 336 A N -0.156 122.597 122.820 -0.113 0.000 1.940 336 A HA -0.156 4.165 4.320 0.002 0.000 0.219 336 A C 2.097 179.544 177.584 -0.229 0.000 1.176 336 A CA 1.539 53.476 52.037 -0.167 0.000 0.631 336 A CB -0.642 18.237 19.000 -0.202 0.000 0.814 336 A HN 0.441 nan 8.150 nan 0.000 0.446 337 L N -1.325 119.687 121.223 -0.352 0.000 2.592 337 L HA 0.230 4.571 4.340 0.002 0.000 0.227 337 L C 1.567 178.197 176.870 -0.401 0.000 1.127 337 L CA 0.410 54.911 54.840 -0.565 0.000 0.884 337 L CB -0.242 41.087 42.059 -1.217 0.000 1.065 337 L HN 0.561 nan 8.230 nan 0.000 0.457 338 G N -1.003 107.705 108.800 -0.154 0.000 2.160 338 G HA2 -0.242 3.719 3.960 0.002 0.000 0.251 338 G HA3 -0.242 3.719 3.960 0.002 0.000 0.251 338 G C -0.252 174.806 174.900 0.263 0.000 1.008 338 G CA -0.288 44.839 45.100 0.045 0.000 0.724 338 G HN 0.177 nan 8.290 nan 0.000 0.514 339 W N -0.561 120.775 121.300 0.060 0.000 2.436 339 W HA 0.584 5.245 4.660 0.002 0.000 0.347 339 W C -1.968 174.598 176.519 0.079 0.000 1.136 339 W CA -3.331 54.063 57.345 0.081 0.000 1.286 339 W CB -0.436 29.101 29.460 0.129 0.000 1.253 339 W HN -0.064 nan 8.180 nan 0.000 0.617 340 P HA -0.101 nan 4.420 nan 0.000 0.261 340 P C 0.974 178.393 177.300 0.199 0.000 1.173 340 P CA 0.672 63.877 63.100 0.174 0.000 0.760 340 P CB 0.578 32.339 31.700 0.101 0.000 0.783 341 E N 2.229 122.530 120.200 0.169 0.000 2.160 341 E HA -0.196 4.155 4.350 0.002 0.000 0.195 341 E C 1.099 177.862 176.600 0.272 0.000 0.991 341 E CA 1.710 58.233 56.400 0.206 0.000 0.810 341 E CB -0.007 29.802 29.700 0.182 0.000 0.742 341 E HN 0.538 nan 8.360 nan 0.000 0.466 342 T N -1.270 113.407 114.554 0.205 0.000 3.148 342 T HA 0.006 4.357 4.350 0.002 0.000 0.253 342 T C 0.226 175.030 174.700 0.172 0.000 1.134 342 T CA -0.149 62.105 62.100 0.257 0.000 1.051 342 T CB -0.078 68.790 68.868 -0.001 0.000 0.959 342 T HN -0.097 nan 8.240 nan 0.000 0.525 343 D N 2.018 122.473 120.400 0.091 0.000 2.487 343 D HA 0.394 5.036 4.640 0.002 0.000 0.243 343 D C 1.508 177.648 176.300 -0.266 0.000 1.154 343 D CA 1.417 55.347 54.000 -0.118 0.000 0.876 343 D CB 0.310 41.025 40.800 -0.143 0.000 1.161 343 D HN 0.426 nan 8.370 nan 0.000 0.478 344 G N 2.299 110.929 108.800 -0.284 0.000 2.162 344 G HA2 -0.264 3.697 3.960 0.002 0.000 0.260 344 G HA3 -0.264 3.697 3.960 0.002 0.000 0.260 344 G C 0.181 175.085 174.900 0.007 0.000 0.976 344 G CA -0.020 44.987 45.100 -0.154 0.000 0.655 344 G HN 0.478 nan 8.290 nan 0.000 0.533 345 L N 1.652 122.919 121.223 0.073 0.000 2.401 345 L HA 0.564 4.906 4.340 0.002 0.000 0.263 345 L C 0.507 177.529 176.870 0.254 0.000 1.004 345 L CA -0.486 54.437 54.840 0.139 0.000 0.881 345 L CB 1.799 43.943 42.059 0.141 0.000 1.219 345 L HN 0.177 nan 8.230 nan 0.000 0.441 346 S N 1.029 116.816 115.700 0.145 0.000 2.584 346 S HA 0.248 4.719 4.470 0.002 0.000 0.273 346 S C 1.010 175.721 174.600 0.186 0.000 1.311 346 S CA -0.535 57.745 58.200 0.134 0.000 1.034 346 S CB 1.577 64.812 63.200 0.059 0.000 0.939 346 S HN 0.454 nan 8.310 nan 0.000 0.513 347 V N 3.239 123.249 119.914 0.161 0.000 3.649 347 V HA 0.392 4.513 4.120 0.002 0.000 0.275 347 V C 0.143 176.281 176.094 0.074 0.000 1.281 347 V CA 0.053 62.450 62.300 0.161 0.000 1.143 347 V CB -0.116 31.782 31.823 0.126 0.000 0.892 347 V HN 0.523 nan 8.190 nan 0.000 0.441 348 V N 2.496 122.433 119.914 0.040 0.000 2.406 348 V HA 0.709 4.830 4.120 0.002 0.000 0.272 348 V C 1.228 177.317 176.094 -0.008 0.000 1.043 348 V CA 0.270 62.574 62.300 0.006 0.000 0.915 348 V CB 0.496 32.319 31.823 0.000 0.000 0.988 348 V HN 0.481 nan 8.190 nan 0.000 0.466 349 G N 3.386 112.171 108.800 -0.026 0.000 2.539 349 G HA2 0.440 4.401 3.960 0.002 0.000 0.258 349 G HA3 0.440 4.401 3.960 0.002 0.000 0.258 349 G C -0.448 174.431 174.900 -0.034 0.000 1.202 349 G CA -0.403 44.669 45.100 -0.046 0.000 0.851 349 G HN 0.591 nan 8.290 nan 0.000 0.556 350 V N 1.280 121.170 119.914 -0.040 0.000 2.288 350 V HA 0.607 4.728 4.120 0.002 0.000 0.266 350 V C 0.515 176.589 176.094 -0.033 0.000 1.048 350 V CA -0.167 62.114 62.300 -0.032 0.000 0.842 350 V CB -0.128 31.675 31.823 -0.032 0.000 1.064 350 V HN 1.043 nan 8.190 nan 0.000 0.472 351 A N 5.795 128.599 122.820 -0.026 0.000 2.539 351 A HA 0.996 5.317 4.320 0.002 0.000 0.296 351 A C -2.073 175.502 177.584 -0.016 0.000 1.073 351 A CA -1.047 50.976 52.037 -0.023 0.000 0.700 351 A CB 1.092 20.079 19.000 -0.022 0.000 1.296 351 A HN 0.666 nan 8.150 nan 0.000 0.405 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 352 P CB 0.000 31.694 31.700 -0.010 0.000 0.726