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 2abh_1_A DATA FIRST_RESID 1 DATA SEQUENCE EASLTGAGAT FPAPVYAKWA DTYQKETGNK VNYQGIGSSG GVKQIIANTV DATA SEQUENCE DFGASDAPLS DEKLAQEGLF QFPTVIGGVV LAVNIPGLKS GELVLDGKTL DATA SEQUENCE GDIYLGKIKK WDDEAIAKLN PGLKLPSQNI AVVRRADGSG TSFVFTSYLA DATA SEQUENCE KVNEEWKNNV GTGSTVKWPI GLGGKGNDGI AAFVQRLPGA IGYVEYAYAK DATA SEQUENCE QNNLAYTKLI SADGKPVSPT EENFANAAKG ADWSKTFAQD LTNQKGEDAW DATA SEQUENCE PITSTTFILI HKDQKKPEQG TEVLKFFDWA YKTGAKQAND LDYASLPDSV DATA SEQUENCE VEQVRAAWKT NIKDSSGKPL Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.568 176.600 -0.053 0.000 1.382 1 E CA 0.000 56.355 56.400 -0.074 0.000 0.976 1 E CB 0.000 29.649 29.700 -0.084 0.000 0.812 2 A N 1.449 124.237 122.820 -0.053 0.000 2.430 2 A HA 0.874 5.201 4.320 0.011 0.000 0.300 2 A C -0.785 176.779 177.584 -0.033 0.000 1.124 2 A CA -0.842 51.178 52.037 -0.029 0.000 0.766 2 A CB 2.195 21.192 19.000 -0.006 0.000 1.328 2 A HN 0.458 nan 8.150 nan 0.000 0.424 3 S N 0.309 115.998 115.700 -0.019 0.000 2.498 3 S HA 0.649 5.126 4.470 0.011 0.000 0.317 3 S C -1.127 173.472 174.600 -0.001 0.000 1.090 3 S CA -0.343 57.845 58.200 -0.020 0.000 1.089 3 S CB 0.631 63.820 63.200 -0.018 0.000 0.997 3 S HN 0.466 nan 8.310 nan 0.000 0.470 4 L N 3.086 124.309 121.223 -0.000 0.000 2.341 4 L HA 0.722 5.068 4.340 0.011 0.000 0.267 4 L C 0.284 177.170 176.870 0.027 0.000 1.009 4 L CA -0.370 54.497 54.840 0.046 0.000 0.819 4 L CB 1.862 43.972 42.059 0.085 0.000 1.323 4 L HN 0.764 nan 8.230 nan 0.000 0.425 5 T N -1.236 113.320 114.554 0.003 0.000 2.881 5 T HA 0.887 5.244 4.350 0.011 0.000 0.290 5 T C -0.238 174.237 174.700 -0.376 0.000 1.000 5 T CA -0.683 61.350 62.100 -0.111 0.000 0.978 5 T CB 1.784 70.597 68.868 -0.091 0.000 0.997 5 T HN 0.804 nan 8.240 nan 0.000 0.443 6 G N 0.604 109.035 108.800 -0.615 0.000 2.533 6 G HA2 0.868 4.835 3.960 0.011 0.000 0.304 6 G HA3 0.868 4.835 3.960 0.011 0.000 0.304 6 G C -1.282 173.256 174.900 -0.603 0.000 1.263 6 G CA -0.848 43.495 45.100 -1.260 0.000 0.964 6 G HN 1.252 nan 8.290 nan 0.000 0.479 7 A N -0.741 121.800 122.820 -0.464 0.000 2.574 7 A HA 1.034 5.361 4.320 0.011 0.000 0.297 7 A C 0.189 177.672 177.584 -0.169 0.000 1.062 7 A CA 0.410 52.184 52.037 -0.439 0.000 0.686 7 A CB 1.524 20.364 19.000 -0.267 0.000 1.285 7 A HN 2.509 nan 8.150 nan 0.000 0.403 8 G N -0.398 108.301 108.800 -0.168 0.000 2.384 8 G HA2 0.569 4.536 3.960 0.011 0.000 0.150 8 G HA3 0.569 4.536 3.960 0.011 0.000 0.150 8 G C 0.325 175.349 174.900 0.207 0.000 1.269 8 G CA 0.240 45.395 45.100 0.093 0.000 1.094 8 G HN 2.318 nan 8.290 nan 0.000 0.467 9 A N 0.205 123.216 122.820 0.317 0.000 2.598 9 A HA 0.440 4.766 4.320 0.011 0.000 0.239 9 A C 1.722 179.534 177.584 0.381 0.000 1.032 9 A CA 2.087 54.311 52.037 0.311 0.000 0.760 9 A CB -0.158 19.009 19.000 0.279 0.000 0.946 9 A HN 2.163 nan 8.150 nan 0.000 0.512 10 T N 0.487 115.216 114.554 0.292 0.000 3.057 10 T HA -0.046 4.310 4.350 0.011 0.000 0.254 10 T C 1.386 176.300 174.700 0.357 0.000 1.094 10 T CA 0.981 63.259 62.100 0.296 0.000 1.088 10 T CB -0.372 68.578 68.868 0.136 0.000 0.934 10 T HN 0.625 nan 8.240 nan 0.000 0.497 11 F N 4.581 124.624 119.950 0.155 0.000 2.087 11 F HA -0.006 4.528 4.527 0.012 0.000 0.299 11 F C -0.996 174.911 175.800 0.179 0.000 1.100 11 F CA 1.082 59.190 58.000 0.180 0.000 1.226 11 F CB -0.593 38.486 39.000 0.132 0.000 0.983 11 F HN 0.200 nan 8.300 nan 0.000 0.479 12 P HA 0.259 nan 4.420 nan 0.000 0.282 12 P C 0.916 177.805 177.300 -0.685 0.000 1.373 12 P CA 0.978 63.828 63.100 -0.415 0.000 1.001 12 P CB 0.287 31.506 31.700 -0.802 0.000 1.489 13 A N 1.976 124.686 122.820 -0.183 0.000 1.917 13 A HA -0.120 4.207 4.320 0.011 0.000 0.219 13 A C -0.200 177.322 177.584 -0.103 0.000 1.182 13 A CA 1.927 53.950 52.037 -0.024 0.000 0.633 13 A CB -2.166 17.031 19.000 0.328 0.000 0.819 13 A HN 0.212 nan 8.150 nan 0.000 0.448 14 P HA -0.116 nan 4.420 nan 0.000 0.216 14 P C 1.736 178.892 177.300 -0.239 0.000 1.150 14 P CA 1.313 64.310 63.100 -0.172 0.000 0.837 14 P CB -0.072 31.500 31.700 -0.215 0.000 0.786 15 V N -1.808 117.807 119.914 -0.500 0.000 2.488 15 V HA -0.198 3.928 4.120 0.011 0.000 0.246 15 V C 1.914 177.621 176.094 -0.645 0.000 1.046 15 V CA 1.589 63.429 62.300 -0.766 0.000 1.053 15 V CB -1.134 29.916 31.823 -1.288 0.000 0.679 15 V HN -0.031 nan 8.190 nan 0.000 0.458 16 Y N 1.034 121.019 120.300 -0.526 0.000 2.181 16 Y HA -0.048 4.509 4.550 0.012 0.000 0.288 16 Y C 2.675 178.587 175.900 0.020 0.000 1.146 16 Y CA 0.951 58.931 58.100 -0.200 0.000 1.164 16 Y CB -1.575 36.678 38.460 -0.344 0.000 0.982 16 Y HN 0.351 nan 8.280 nan 0.000 0.515 17 A N -0.026 122.877 122.820 0.138 0.000 1.898 17 A HA -0.220 4.107 4.320 0.011 0.000 0.216 17 A C 2.320 179.998 177.584 0.157 0.000 1.181 17 A CA 1.943 54.075 52.037 0.158 0.000 0.620 17 A CB -0.573 18.498 19.000 0.118 0.000 0.819 17 A HN 0.360 nan 8.150 nan 0.000 0.442 18 K N -1.280 119.175 120.400 0.092 0.000 2.057 18 K HA -0.161 4.166 4.320 0.011 0.000 0.206 18 K C 1.745 178.560 176.600 0.359 0.000 1.050 18 K CA 1.629 58.002 56.287 0.142 0.000 0.935 18 K CB -0.290 32.232 32.500 0.037 0.000 0.715 18 K HN 0.583 nan 8.250 nan 0.000 0.439 19 W N 0.634 122.091 121.300 0.262 0.000 2.363 19 W HA 0.008 4.675 4.660 0.011 0.000 0.296 19 W C 2.306 179.076 176.519 0.418 0.000 1.212 19 W CA 0.996 58.596 57.345 0.426 0.000 1.260 19 W CB -1.109 28.580 29.460 0.382 0.000 1.131 19 W HN 0.271 nan 8.180 nan 0.000 0.530 20 A N 0.057 123.196 122.820 0.531 0.000 1.902 20 A HA -0.249 4.078 4.320 0.011 0.000 0.217 20 A C 1.790 179.474 177.584 0.167 0.000 1.181 20 A CA 2.259 54.428 52.037 0.220 0.000 0.623 20 A CB -1.062 18.002 19.000 0.106 0.000 0.818 20 A HN 0.284 nan 8.150 nan 0.000 0.443 21 D N -1.162 119.353 120.400 0.192 0.000 2.097 21 D HA -0.116 4.531 4.640 0.011 0.000 0.195 21 D C 1.917 178.309 176.300 0.152 0.000 0.989 21 D CA 2.003 56.086 54.000 0.138 0.000 0.827 21 D CB -0.094 40.785 40.800 0.132 0.000 0.966 21 D HN 0.351 nan 8.370 nan 0.000 0.456 22 T N -0.956 113.753 114.554 0.257 0.000 2.777 22 T HA -0.173 4.184 4.350 0.011 0.000 0.266 22 T C 1.534 176.338 174.700 0.172 0.000 1.040 22 T CA 1.080 63.355 62.100 0.293 0.000 1.141 22 T CB -0.623 68.549 68.868 0.506 0.000 0.868 22 T HN 0.243 nan 8.240 nan 0.000 0.444 23 Y N 1.735 121.912 120.300 -0.206 0.000 2.224 23 Y HA -0.144 4.413 4.550 0.011 0.000 0.289 23 Y C 2.676 178.373 175.900 -0.339 0.000 1.146 23 Y CA 1.320 59.021 58.100 -0.665 0.000 1.182 23 Y CB -0.407 37.583 38.460 -0.783 0.000 0.983 23 Y HN 0.207 nan 8.280 nan 0.000 0.524 24 Q N 0.055 119.771 119.800 -0.140 0.000 2.079 24 Q HA -0.200 4.147 4.340 0.011 0.000 0.200 24 Q C 2.101 178.015 176.000 -0.144 0.000 0.974 24 Q CA 1.720 57.421 55.803 -0.170 0.000 0.840 24 Q CB -0.035 28.659 28.738 -0.074 0.000 0.898 24 Q HN 0.439 nan 8.270 nan 0.000 0.430 25 K N -0.068 120.293 120.400 -0.065 0.000 2.057 25 K HA -0.140 4.187 4.320 0.011 0.000 0.207 25 K C 1.966 178.535 176.600 -0.053 0.000 1.049 25 K CA 1.234 57.502 56.287 -0.032 0.000 0.931 25 K CB 0.094 32.611 32.500 0.029 0.000 0.714 25 K HN 0.185 nan 8.250 nan 0.000 0.440 26 E N -0.324 119.832 120.200 -0.074 0.000 2.170 26 E HA -0.077 4.280 4.350 0.011 0.000 0.191 26 E C 1.861 178.357 176.600 -0.172 0.000 0.981 26 E CA 1.536 57.895 56.400 -0.068 0.000 0.830 26 E CB 0.275 29.993 29.700 0.030 0.000 0.775 26 E HN 0.468 nan 8.360 nan 0.000 0.470 27 T N -4.738 109.608 114.554 -0.346 0.000 2.975 27 T HA 0.357 4.714 4.350 0.011 0.000 0.261 27 T C 1.481 175.984 174.700 -0.328 0.000 0.984 27 T CA 0.821 62.685 62.100 -0.394 0.000 0.911 27 T CB 0.938 69.376 68.868 -0.716 0.000 1.127 27 T HN 0.190 nan 8.240 nan 0.000 0.514 28 G N 2.099 110.725 108.800 -0.291 0.000 2.225 28 G HA2 -0.259 3.707 3.960 0.011 0.000 0.254 28 G HA3 -0.259 3.707 3.960 0.011 0.000 0.254 28 G C 0.036 174.807 174.900 -0.216 0.000 0.988 28 G CA -0.031 44.947 45.100 -0.203 0.000 0.625 28 G HN 0.640 nan 8.290 nan 0.000 0.527 29 N N 1.220 119.720 118.700 -0.332 0.000 2.492 29 N HA 0.352 5.099 4.740 0.011 0.000 0.260 29 N C 0.041 175.453 175.510 -0.163 0.000 1.215 29 N CA 0.550 53.456 53.050 -0.240 0.000 0.923 29 N CB 0.618 38.944 38.487 -0.269 0.000 1.092 29 N HN 0.469 nan 8.380 nan 0.000 0.448 30 K N 0.963 121.303 120.400 -0.101 0.000 2.274 30 K HA 0.470 4.797 4.320 0.011 0.000 0.262 30 K C -0.974 175.569 176.600 -0.095 0.000 0.961 30 K CA -0.661 55.576 56.287 -0.083 0.000 0.833 30 K CB 1.783 34.248 32.500 -0.058 0.000 1.102 30 K HN 0.151 nan 8.250 nan 0.000 0.436 31 V N 3.272 123.105 119.914 -0.134 0.000 2.350 31 V HA 0.206 4.333 4.120 0.011 0.000 0.285 31 V C -0.367 175.707 176.094 -0.032 0.000 1.014 31 V CA -0.951 61.251 62.300 -0.164 0.000 0.831 31 V CB 1.237 32.744 31.823 -0.526 0.000 1.000 31 V HN 0.786 nan 8.190 nan 0.000 0.433 32 N N 3.816 122.523 118.700 0.012 0.000 2.437 32 N HA 0.332 5.079 4.740 0.011 0.000 0.259 32 N C -1.739 173.826 175.510 0.091 0.000 0.983 32 N CA -0.397 52.678 53.050 0.043 0.000 0.937 32 N CB 1.202 39.688 38.487 -0.001 0.000 1.122 32 N HN 0.663 nan 8.380 nan 0.000 0.499 33 Y N 2.776 123.092 120.300 0.026 0.000 2.335 33 Y HA 0.263 4.820 4.550 0.011 0.000 0.338 33 Y C -0.814 175.118 175.900 0.053 0.000 0.977 33 Y CA -0.552 57.581 58.100 0.055 0.000 1.114 33 Y CB 1.253 39.836 38.460 0.206 0.000 1.182 33 Y HN 0.457 nan 8.280 nan 0.000 0.463 34 Q N 4.153 123.577 119.800 -0.626 0.000 2.347 34 Q HA 0.445 4.792 4.340 0.011 0.000 0.262 34 Q C -0.118 175.546 176.000 -0.561 0.000 0.980 34 Q CA -0.746 54.807 55.803 -0.417 0.000 0.867 34 Q CB 1.681 30.259 28.738 -0.267 0.000 1.242 34 Q HN 0.985 nan 8.270 nan 0.000 0.453 35 G N 3.109 111.770 108.800 -0.232 0.000 2.621 35 G HA2 0.346 4.313 3.960 0.011 0.000 0.306 35 G HA3 0.346 4.313 3.960 0.011 0.000 0.306 35 G C 0.505 175.390 174.900 -0.026 0.000 0.893 35 G CA -0.249 44.823 45.100 -0.047 0.000 1.486 35 G HN 0.824 nan 8.290 nan 0.000 0.477 36 I N 0.533 121.075 120.570 -0.047 0.000 4.081 36 I HA 0.554 4.731 4.170 0.011 0.000 0.333 36 I C 0.745 176.880 176.117 0.029 0.000 1.413 36 I CA -0.194 61.098 61.300 -0.014 0.000 1.110 36 I CB 0.117 38.092 38.000 -0.042 0.000 1.082 36 I HN 0.592 nan 8.210 nan 0.000 0.402 37 G N 1.185 110.023 108.800 0.064 0.000 2.712 37 G HA2 -0.190 3.776 3.960 0.011 0.000 0.686 37 G HA3 -0.190 3.776 3.960 0.011 0.000 0.686 37 G C 0.109 175.067 174.900 0.097 0.000 1.181 37 G CA -0.187 44.968 45.100 0.092 0.000 0.762 37 G HN 0.102 nan 8.290 nan 0.000 0.641 38 S N 0.451 116.220 115.700 0.115 0.000 2.370 38 S HA -0.137 4.339 4.470 0.011 0.000 0.226 38 S C 2.732 177.370 174.600 0.063 0.000 1.033 38 S CA 2.078 60.337 58.200 0.098 0.000 1.011 38 S CB -0.258 62.994 63.200 0.087 0.000 0.852 38 S HN 0.909 nan 8.310 nan 0.000 0.457 39 S N 1.171 116.908 115.700 0.062 0.000 2.359 39 S HA -0.079 4.398 4.470 0.011 0.000 0.224 39 S C 2.220 176.841 174.600 0.035 0.000 1.035 39 S CA 1.204 59.431 58.200 0.044 0.000 1.018 39 S CB -0.922 62.313 63.200 0.059 0.000 0.876 39 S HN 0.668 nan 8.310 nan 0.000 0.448 40 G N 1.122 109.944 108.800 0.037 0.000 2.422 40 G HA2 -0.039 3.928 3.960 0.011 0.000 0.218 40 G HA3 -0.039 3.928 3.960 0.011 0.000 0.218 40 G C 1.429 176.336 174.900 0.013 0.000 1.146 40 G CA 0.906 46.019 45.100 0.021 0.000 0.769 40 G HN 0.564 nan 8.290 nan 0.000 0.547 41 G N 0.407 109.221 108.800 0.024 0.000 2.418 41 G HA2 -0.132 3.835 3.960 0.011 0.000 0.217 41 G HA3 -0.132 3.835 3.960 0.011 0.000 0.217 41 G C 1.763 176.681 174.900 0.029 0.000 1.158 41 G CA 1.188 46.305 45.100 0.027 0.000 0.771 41 G HN 0.319 nan 8.290 nan 0.000 0.545 42 V N 0.763 120.693 119.914 0.026 0.000 2.307 42 V HA -0.159 3.968 4.120 0.011 0.000 0.245 42 V C 2.785 178.888 176.094 0.014 0.000 1.045 42 V CA 2.179 64.486 62.300 0.011 0.000 1.024 42 V CB -0.433 31.386 31.823 -0.006 0.000 0.651 42 V HN 0.349 nan 8.190 nan 0.000 0.449 43 K N -0.377 120.033 120.400 0.017 0.000 2.063 43 K HA -0.215 4.111 4.320 0.011 0.000 0.208 43 K C 2.324 178.940 176.600 0.026 0.000 1.048 43 K CA 1.451 57.751 56.287 0.021 0.000 0.928 43 K CB -0.258 32.253 32.500 0.019 0.000 0.713 43 K HN 0.448 nan 8.250 nan 0.000 0.442 44 Q N 0.583 120.395 119.800 0.018 0.000 2.050 44 Q HA -0.169 4.177 4.340 0.011 0.000 0.202 44 Q C 2.276 178.305 176.000 0.048 0.000 0.980 44 Q CA 1.122 56.936 55.803 0.018 0.000 0.840 44 Q CB -0.375 28.355 28.738 -0.013 0.000 0.898 44 Q HN 0.276 nan 8.270 nan 0.000 0.424 45 I N 0.800 121.401 120.570 0.051 0.000 2.315 45 I HA -0.184 3.992 4.170 0.011 0.000 0.248 45 I C 2.032 178.242 176.117 0.155 0.000 1.117 45 I CA 0.920 62.273 61.300 0.088 0.000 1.404 45 I CB -0.225 37.792 38.000 0.028 0.000 1.071 45 I HN 0.084 nan 8.210 nan 0.000 0.419 46 I N 0.354 120.979 120.570 0.093 0.000 2.315 46 I HA -0.220 3.957 4.170 0.011 0.000 0.248 46 I C 2.386 178.589 176.117 0.144 0.000 1.117 46 I CA 1.198 62.575 61.300 0.127 0.000 1.404 46 I CB -0.562 37.478 38.000 0.066 0.000 1.071 46 I HN 0.246 nan 8.210 nan 0.000 0.419 47 A N -0.126 122.752 122.820 0.096 0.000 2.168 47 A HA -0.139 4.188 4.320 0.011 0.000 0.215 47 A C 1.196 178.822 177.584 0.070 0.000 1.152 47 A CA 0.629 52.706 52.037 0.067 0.000 0.716 47 A CB -0.313 18.712 19.000 0.041 0.000 0.794 47 A HN 0.578 nan 8.150 nan 0.000 0.465 48 N N -1.241 117.531 118.700 0.121 0.000 2.776 48 N HA -0.142 4.605 4.740 0.011 0.000 0.249 48 N C 0.796 176.338 175.510 0.054 0.000 1.111 48 N CA 1.410 54.523 53.050 0.105 0.000 0.711 48 N CB -1.660 36.832 38.487 0.007 0.000 1.065 48 N HN 0.717 nan 8.380 nan 0.000 0.556 49 T N -3.615 110.964 114.554 0.043 0.000 3.107 49 T HA 0.373 4.730 4.350 0.011 0.000 0.249 49 T C 0.923 175.623 174.700 -0.000 0.000 1.096 49 T CA 0.706 62.815 62.100 0.014 0.000 1.012 49 T CB 0.095 68.965 68.868 0.003 0.000 0.977 49 T HN 0.248 nan 8.240 nan 0.000 0.527 50 V N -2.832 117.090 119.914 0.013 0.000 3.130 50 V HA 0.537 4.664 4.120 0.011 0.000 0.310 50 V C -0.203 175.917 176.094 0.043 0.000 1.158 50 V CA -1.025 61.261 62.300 -0.024 0.000 1.029 50 V CB 2.031 33.788 31.823 -0.110 0.000 1.057 50 V HN -0.087 nan 8.190 nan 0.000 0.436 51 D N 0.864 121.290 120.400 0.044 0.000 2.194 51 D HA 0.129 4.776 4.640 0.011 0.000 0.204 51 D C 0.214 176.718 176.300 0.339 0.000 0.964 51 D CA 2.080 56.195 54.000 0.191 0.000 0.846 51 D CB 0.205 41.148 40.800 0.239 0.000 0.962 51 D HN 0.684 nan 8.370 nan 0.000 0.490 52 F N -1.254 118.797 119.950 0.168 0.000 2.619 52 F HA 0.660 5.194 4.527 0.011 0.000 0.308 52 F C -0.231 175.661 175.800 0.153 0.000 1.097 52 F CA -1.421 56.684 58.000 0.174 0.000 0.953 52 F CB 1.259 40.403 39.000 0.240 0.000 1.287 52 F HN -0.205 nan 8.300 nan 0.000 0.446 53 G N 0.446 109.404 108.800 0.263 0.000 2.471 53 G HA2 0.782 4.749 3.960 0.011 0.000 0.332 53 G HA3 0.782 4.749 3.960 0.011 0.000 0.332 53 G C -1.785 173.288 174.900 0.288 0.000 1.176 53 G CA -0.744 44.456 45.100 0.167 0.000 0.949 53 G HN 1.235 nan 8.290 nan 0.000 0.488 54 A N -0.146 122.843 122.820 0.282 0.000 2.398 54 A HA 0.803 5.130 4.320 0.011 0.000 0.301 54 A C -0.476 177.251 177.584 0.237 0.000 1.041 54 A CA -0.486 51.754 52.037 0.337 0.000 0.711 54 A CB 1.901 21.278 19.000 0.628 0.000 1.240 54 A HN 1.479 nan 8.150 nan 0.000 0.420 55 S N 0.873 116.688 115.700 0.191 0.000 2.546 55 S HA 0.431 4.908 4.470 0.011 0.000 0.272 55 S C -0.474 174.227 174.600 0.169 0.000 1.140 55 S CA -0.555 57.727 58.200 0.138 0.000 0.920 55 S CB 1.203 64.439 63.200 0.059 0.000 1.083 55 S HN 0.599 nan 8.310 nan 0.000 0.476 56 D N 2.464 122.913 120.400 0.082 0.000 2.277 56 D HA 0.130 4.777 4.640 0.011 0.000 0.208 56 D C 0.882 177.271 176.300 0.149 0.000 0.962 56 D CA 0.538 54.544 54.000 0.009 0.000 0.865 56 D CB 0.027 40.686 40.800 -0.235 0.000 0.939 56 D HN 0.578 nan 8.370 nan 0.000 0.510 57 A N 2.765 125.576 122.820 -0.016 0.000 2.309 57 A HA 0.419 4.746 4.320 0.011 0.000 0.290 57 A C -2.276 175.114 177.584 -0.323 0.000 1.206 57 A CA -1.185 50.633 52.037 -0.366 0.000 0.850 57 A CB 0.605 19.107 19.000 -0.830 0.000 1.118 57 A HN -0.094 nan 8.150 nan 0.000 0.523 58 P HA 0.342 nan 4.420 nan 0.000 0.277 58 P C -0.805 176.240 177.300 -0.425 0.000 1.240 58 P CA -0.396 62.303 63.100 -0.667 0.000 0.798 58 P CB 0.890 32.075 31.700 -0.858 0.000 0.979 59 L N 1.774 122.776 121.223 -0.369 0.000 2.375 59 L HA 0.262 4.609 4.340 0.011 0.000 0.271 59 L C 1.215 177.969 176.870 -0.193 0.000 1.107 59 L CA 0.132 54.835 54.840 -0.229 0.000 0.806 59 L CB 0.540 42.496 42.059 -0.172 0.000 1.146 59 L HN 0.507 nan 8.230 nan 0.000 0.447 60 S N 0.531 116.154 115.700 -0.127 0.000 2.600 60 S HA 0.108 4.585 4.470 0.011 0.000 0.265 60 S C 0.696 175.253 174.600 -0.072 0.000 1.325 60 S CA -0.560 57.586 58.200 -0.090 0.000 1.002 60 S CB 0.532 63.697 63.200 -0.058 0.000 0.921 60 S HN 0.598 nan 8.310 nan 0.000 0.554 61 D N 0.668 121.036 120.400 -0.053 0.000 2.144 61 D HA -0.129 4.518 4.640 0.011 0.000 0.199 61 D C 1.697 177.988 176.300 -0.014 0.000 0.984 61 D CA 1.532 55.513 54.000 -0.031 0.000 0.834 61 D CB -0.251 40.535 40.800 -0.023 0.000 0.955 61 D HN 0.870 nan 8.370 nan 0.000 0.465 62 E N 0.547 120.737 120.200 -0.016 0.000 2.072 62 E HA -0.196 4.160 4.350 0.011 0.000 0.191 62 E C 1.906 178.502 176.600 -0.006 0.000 0.985 62 E CA 0.932 57.328 56.400 -0.006 0.000 0.801 62 E CB 0.191 29.887 29.700 -0.007 0.000 0.750 62 E HN -0.111 nan 8.360 nan 0.000 0.452 63 K N 0.709 121.097 120.400 -0.020 0.000 2.057 63 K HA -0.101 4.226 4.320 0.011 0.000 0.207 63 K C 1.977 178.569 176.600 -0.013 0.000 1.049 63 K CA 1.192 57.467 56.287 -0.021 0.000 0.931 63 K CB -0.399 32.075 32.500 -0.042 0.000 0.714 63 K HN 0.173 nan 8.250 nan 0.000 0.440 64 L N -0.043 121.168 121.223 -0.019 0.000 2.012 64 L HA -0.166 4.180 4.340 0.011 0.000 0.210 64 L C 2.479 179.371 176.870 0.036 0.000 1.073 64 L CA 1.492 56.332 54.840 0.000 0.000 0.748 64 L CB -0.708 41.348 42.059 -0.004 0.000 0.891 64 L HN 0.272 nan 8.230 nan 0.000 0.431 65 A N -0.579 122.263 122.820 0.037 0.000 1.933 65 A HA -0.247 4.080 4.320 0.011 0.000 0.218 65 A C 2.213 179.826 177.584 0.048 0.000 1.175 65 A CA 1.550 53.617 52.037 0.051 0.000 0.628 65 A CB -0.479 18.546 19.000 0.041 0.000 0.814 65 A HN 0.493 nan 8.150 nan 0.000 0.444 66 Q N -0.794 119.026 119.800 0.034 0.000 2.124 66 Q HA -0.145 4.202 4.340 0.011 0.000 0.202 66 Q C 1.378 177.406 176.000 0.046 0.000 0.977 66 Q CA 1.342 57.165 55.803 0.034 0.000 0.850 66 Q CB -0.049 28.702 28.738 0.022 0.000 0.901 66 Q HN 0.564 nan 8.270 nan 0.000 0.429 67 E N -0.903 119.326 120.200 0.048 0.000 2.474 67 E HA 0.069 4.426 4.350 0.011 0.000 0.194 67 E C 0.751 177.414 176.600 0.105 0.000 1.041 67 E CA 0.593 57.033 56.400 0.066 0.000 0.874 67 E CB 0.748 30.469 29.700 0.035 0.000 0.914 67 E HN 0.439 nan 8.360 nan 0.000 0.498 68 G N 1.793 110.655 108.800 0.102 0.000 2.246 68 G HA2 -0.279 3.687 3.960 0.011 0.000 0.273 68 G HA3 -0.279 3.687 3.960 0.011 0.000 0.273 68 G C 0.064 175.053 174.900 0.149 0.000 1.055 68 G CA 0.409 45.593 45.100 0.140 0.000 0.851 68 G HN 0.172 nan 8.290 nan 0.000 0.500 69 L N -1.303 119.976 121.223 0.094 0.000 2.334 69 L HA 0.886 5.232 4.340 0.011 0.000 0.270 69 L C -0.005 176.986 176.870 0.202 0.000 1.018 69 L CA -1.381 53.503 54.840 0.073 0.000 0.811 69 L CB 1.701 43.741 42.059 -0.032 0.000 1.271 69 L HN 0.130 nan 8.230 nan 0.000 0.443 70 F N 1.830 121.842 119.950 0.102 0.000 2.540 70 F HA 0.457 4.990 4.527 0.011 0.000 0.317 70 F C -0.536 175.409 175.800 0.242 0.000 1.104 70 F CA -0.369 57.744 58.000 0.189 0.000 0.913 70 F CB 1.673 40.820 39.000 0.246 0.000 1.170 70 F HN 0.480 nan 8.300 nan 0.000 0.450 71 Q N 6.420 125.858 119.800 -0.603 0.000 2.365 71 Q HA 0.630 4.977 4.340 0.011 0.000 0.269 71 Q C -2.149 173.687 176.000 -0.274 0.000 1.061 71 Q CA -0.736 54.876 55.803 -0.319 0.000 0.816 71 Q CB 2.571 31.175 28.738 -0.224 0.000 1.325 71 Q HN 0.679 nan 8.270 nan 0.000 0.446 72 F N 0.124 119.983 119.950 -0.152 0.000 2.591 72 F HA 0.748 5.282 4.527 0.011 0.000 0.309 72 F C -2.997 172.739 175.800 -0.106 0.000 1.098 72 F CA -2.741 55.134 58.000 -0.208 0.000 0.937 72 F CB 1.351 40.256 39.000 -0.158 0.000 1.250 72 F HN 0.351 nan 8.300 nan 0.000 0.447 73 P HA 0.259 nan 4.420 nan 0.000 0.277 73 P C -0.202 177.023 177.300 -0.126 0.000 1.240 73 P CA -0.106 62.776 63.100 -0.362 0.000 0.798 73 P CB 2.207 33.672 31.700 -0.391 0.000 0.979 74 T N -0.600 113.900 114.554 -0.090 0.000 3.151 74 T HA 0.277 4.634 4.350 0.011 0.000 0.239 74 T C 0.934 175.764 174.700 0.218 0.000 0.979 74 T CA 0.550 62.758 62.100 0.181 0.000 1.194 74 T CB -0.471 68.559 68.868 0.271 0.000 0.982 74 T HN 0.427 nan 8.240 nan 0.000 0.428 75 V N -1.208 118.774 119.914 0.114 0.000 3.182 75 V HA 0.745 4.872 4.120 0.011 0.000 0.308 75 V C -1.552 174.634 176.094 0.154 0.000 1.240 75 V CA -1.709 60.674 62.300 0.138 0.000 1.063 75 V CB 1.989 33.860 31.823 0.081 0.000 1.076 75 V HN 0.406 nan 8.190 nan 0.000 0.446 76 I N 1.279 121.991 120.570 0.238 0.000 2.389 76 I HA 0.772 4.949 4.170 0.011 0.000 0.288 76 I C 0.613 176.926 176.117 0.325 0.000 0.999 76 I CA -0.163 61.301 61.300 0.274 0.000 1.129 76 I CB 1.496 39.650 38.000 0.256 0.000 1.288 76 I HN 1.021 nan 8.210 nan 0.000 0.444 77 G N 3.493 112.488 108.800 0.324 0.000 3.108 77 G HA2 0.842 4.809 3.960 0.011 0.000 0.268 77 G HA3 0.842 4.809 3.960 0.011 0.000 0.268 77 G C -0.940 173.595 174.900 -0.608 0.000 1.361 77 G CA -0.915 44.103 45.100 -0.135 0.000 1.047 77 G HN 0.729 nan 8.290 nan 0.000 0.540 78 G N -1.740 106.269 108.800 -1.317 0.000 2.667 78 G HA2 0.547 4.514 3.960 0.011 0.000 0.298 78 G HA3 0.547 4.514 3.960 0.011 0.000 0.298 78 G C -1.541 173.063 174.900 -0.494 0.000 1.377 78 G CA -0.374 44.013 45.100 -1.189 0.000 0.964 78 G HN 0.725 nan 8.290 nan 0.000 0.493 79 V N 1.239 121.181 119.914 0.047 0.000 2.427 79 V HA 0.652 4.778 4.120 0.011 0.000 0.286 79 V C 0.560 176.844 176.094 0.317 0.000 1.034 79 V CA -0.515 61.889 62.300 0.174 0.000 0.893 79 V CB 1.019 33.013 31.823 0.285 0.000 0.982 79 V HN 0.913 nan 8.190 nan 0.000 0.452 80 V N 3.642 123.678 119.914 0.204 0.000 3.113 80 V HA 0.652 4.779 4.120 0.011 0.000 0.316 80 V C -0.855 175.396 176.094 0.262 0.000 1.125 80 V CA -1.023 61.453 62.300 0.294 0.000 1.026 80 V CB 2.339 34.213 31.823 0.085 0.000 1.080 80 V HN 0.501 nan 8.190 nan 0.000 0.444 81 L N 2.829 124.248 121.223 0.327 0.000 2.264 81 L HA 0.681 5.028 4.340 0.011 0.000 0.287 81 L C 0.597 177.630 176.870 0.272 0.000 1.039 81 L CA -0.095 54.918 54.840 0.289 0.000 0.829 81 L CB 0.492 42.759 42.059 0.348 0.000 1.211 81 L HN 1.052 nan 8.230 nan 0.000 0.427 82 A N 4.639 127.578 122.820 0.199 0.000 2.328 82 A HA 0.642 4.969 4.320 0.011 0.000 0.284 82 A C -0.011 177.656 177.584 0.138 0.000 1.160 82 A CA -0.372 51.766 52.037 0.168 0.000 0.818 82 A CB 0.884 19.950 19.000 0.109 0.000 1.087 82 A HN 0.572 nan 8.150 nan 0.000 0.504 83 V N 0.415 120.378 119.914 0.081 0.000 2.962 83 V HA 0.739 4.866 4.120 0.011 0.000 0.313 83 V C -0.640 175.426 176.094 -0.047 0.000 1.099 83 V CA -1.055 61.256 62.300 0.019 0.000 0.971 83 V CB 2.229 33.983 31.823 -0.114 0.000 1.028 83 V HN 0.784 nan 8.190 nan 0.000 0.430 84 N N 2.744 121.413 118.700 -0.052 0.000 2.746 84 N HA 0.517 5.264 4.740 0.011 0.000 0.250 84 N C -1.349 174.080 175.510 -0.135 0.000 1.146 84 N CA -0.359 52.655 53.050 -0.061 0.000 0.828 84 N CB 0.476 38.969 38.487 0.010 0.000 1.158 84 N HN 0.850 nan 8.380 nan 0.000 0.519 85 I N 3.623 124.048 120.570 -0.242 0.000 2.418 85 I HA 0.376 4.552 4.170 0.011 0.000 0.287 85 I C -1.978 174.025 176.117 -0.189 0.000 1.008 85 I CA -2.036 59.067 61.300 -0.329 0.000 1.104 85 I CB 2.381 40.001 38.000 -0.634 0.000 1.264 85 I HN 0.206 nan 8.210 nan 0.000 0.438 86 P HA 0.068 nan 4.420 nan 0.000 0.267 86 P C 0.742 177.996 177.300 -0.076 0.000 1.209 86 P CA 0.554 63.609 63.100 -0.074 0.000 0.763 86 P CB 1.019 32.696 31.700 -0.039 0.000 0.816 87 G N 1.628 110.386 108.800 -0.069 0.000 2.176 87 G HA2 -0.232 3.735 3.960 0.011 0.000 0.253 87 G HA3 -0.232 3.735 3.960 0.011 0.000 0.253 87 G C -0.308 174.545 174.900 -0.077 0.000 0.979 87 G CA -0.219 44.844 45.100 -0.062 0.000 0.641 87 G HN 0.520 nan 8.290 nan 0.000 0.530 88 L N 0.933 122.092 121.223 -0.108 0.000 2.322 88 L HA 0.723 5.070 4.340 0.011 0.000 0.279 88 L C 0.206 177.003 176.870 -0.122 0.000 1.036 88 L CA -0.923 53.844 54.840 -0.122 0.000 0.807 88 L CB 1.401 43.354 42.059 -0.177 0.000 1.226 88 L HN 0.002 nan 8.230 nan 0.000 0.433 89 K N 1.475 121.808 120.400 -0.113 0.000 2.106 89 K HA 0.380 4.706 4.320 0.011 0.000 0.246 89 K C -0.220 176.278 176.600 -0.170 0.000 0.987 89 K CA -0.632 55.580 56.287 -0.124 0.000 0.904 89 K CB 1.296 33.738 32.500 -0.097 0.000 1.071 89 K HN 0.494 nan 8.250 nan 0.000 0.453 90 S N -0.149 115.414 115.700 -0.228 0.000 2.549 90 S HA 0.305 4.782 4.470 0.011 0.000 0.286 90 S C 1.153 175.547 174.600 -0.343 0.000 1.314 90 S CA 1.298 59.260 58.200 -0.397 0.000 1.062 90 S CB -0.398 62.481 63.200 -0.535 0.000 0.865 90 S HN 0.772 nan 8.310 nan 0.000 0.498 91 G N 3.871 112.471 108.800 -0.333 0.000 2.205 91 G HA2 -0.249 3.717 3.960 0.011 0.000 0.261 91 G HA3 -0.249 3.717 3.960 0.011 0.000 0.261 91 G C 0.667 175.551 174.900 -0.026 0.000 0.980 91 G CA 0.691 45.731 45.100 -0.101 0.000 0.632 91 G HN 0.722 nan 8.290 nan 0.000 0.533 92 E N -0.795 119.370 120.200 -0.058 0.000 2.076 92 E HA 0.140 4.497 4.350 0.011 0.000 0.190 92 E C 1.279 177.882 176.600 0.004 0.000 0.979 92 E CA 0.425 56.809 56.400 -0.027 0.000 0.807 92 E CB 0.189 29.860 29.700 -0.049 0.000 0.761 92 E HN 0.450 nan 8.360 nan 0.000 0.454 93 L N 1.569 122.792 121.223 -0.000 0.000 2.426 93 L HA 0.088 4.435 4.340 0.011 0.000 0.271 93 L C -0.671 176.255 176.870 0.092 0.000 1.169 93 L CA 0.030 54.891 54.840 0.036 0.000 0.836 93 L CB 1.203 43.265 42.059 0.005 0.000 1.112 93 L HN -0.270 nan 8.230 nan 0.000 0.465 94 V N 6.286 126.263 119.914 0.104 0.000 2.540 94 V HA 0.517 4.644 4.120 0.011 0.000 0.302 94 V C -0.098 176.077 176.094 0.134 0.000 1.035 94 V CA -0.619 61.753 62.300 0.120 0.000 0.873 94 V CB 1.633 33.512 31.823 0.092 0.000 0.992 94 V HN 0.630 nan 8.190 nan 0.000 0.428 95 L N 3.730 125.040 121.223 0.145 0.000 2.333 95 L HA 0.708 5.055 4.340 0.011 0.000 0.263 95 L C -0.885 176.047 176.870 0.102 0.000 1.014 95 L CA -0.768 54.160 54.840 0.146 0.000 0.820 95 L CB 2.499 44.678 42.059 0.200 0.000 1.352 95 L HN 0.784 nan 8.230 nan 0.000 0.421 96 D N -0.011 120.441 120.400 0.087 0.000 2.449 96 D HA 0.304 4.951 4.640 0.011 0.000 0.250 96 D C 0.868 177.209 176.300 0.068 0.000 1.050 96 D CA -0.446 53.590 54.000 0.060 0.000 1.024 96 D CB 1.343 42.164 40.800 0.035 0.000 1.218 96 D HN 0.499 nan 8.370 nan 0.000 0.566 97 G N -0.290 108.539 108.800 0.049 0.000 2.418 97 G HA2 -0.307 3.660 3.960 0.011 0.000 0.217 97 G HA3 -0.307 3.660 3.960 0.011 0.000 0.217 97 G C 1.383 176.224 174.900 -0.098 0.000 1.158 97 G CA 1.297 46.380 45.100 -0.028 0.000 0.771 97 G HN 0.558 nan 8.290 nan 0.000 0.545 98 K N 0.633 120.990 120.400 -0.073 0.000 2.001 98 K HA -0.091 4.236 4.320 0.011 0.000 0.214 98 K C 2.546 179.140 176.600 -0.010 0.000 1.050 98 K CA 2.249 58.504 56.287 -0.053 0.000 0.934 98 K CB -1.139 31.342 32.500 -0.032 0.000 0.718 98 K HN 0.232 nan 8.250 nan 0.000 0.443 99 T N 1.551 116.118 114.554 0.021 0.000 2.759 99 T HA -0.141 4.216 4.350 0.011 0.000 0.269 99 T C 1.647 176.394 174.700 0.078 0.000 1.042 99 T CA 1.354 63.484 62.100 0.050 0.000 1.140 99 T CB -0.343 68.564 68.868 0.066 0.000 0.864 99 T HN 0.211 nan 8.240 nan 0.000 0.455 100 L N 1.548 122.828 121.223 0.094 0.000 2.046 100 L HA 0.080 4.426 4.340 0.011 0.000 0.208 100 L C 2.571 179.523 176.870 0.136 0.000 1.077 100 L CA 2.080 57.017 54.840 0.162 0.000 0.747 100 L CB -1.210 40.950 42.059 0.167 0.000 0.896 100 L HN 0.278 nan 8.230 nan 0.000 0.432 101 G N -1.249 107.542 108.800 -0.014 0.000 2.418 101 G HA2 -0.276 3.691 3.960 0.011 0.000 0.217 101 G HA3 -0.276 3.691 3.960 0.011 0.000 0.217 101 G C 1.257 176.251 174.900 0.157 0.000 1.158 101 G CA 0.864 45.942 45.100 -0.037 0.000 0.771 101 G HN 0.431 nan 8.290 nan 0.000 0.545 102 D N 0.338 120.805 120.400 0.111 0.000 2.219 102 D HA -0.026 4.621 4.640 0.011 0.000 0.205 102 D C 2.467 178.826 176.300 0.098 0.000 0.970 102 D CA 0.289 54.352 54.000 0.105 0.000 0.851 102 D CB -0.036 40.797 40.800 0.055 0.000 0.943 102 D HN 0.382 nan 8.370 nan 0.000 0.488 103 I N -0.387 120.244 120.570 0.101 0.000 2.233 103 I HA -0.270 3.907 4.170 0.011 0.000 0.243 103 I C 1.828 177.967 176.117 0.037 0.000 1.093 103 I CA 0.877 62.188 61.300 0.018 0.000 1.380 103 I CB -0.154 37.851 38.000 0.008 0.000 1.067 103 I HN -0.026 nan 8.210 nan 0.000 0.413 104 Y N 0.421 120.815 120.300 0.156 0.000 2.509 104 Y HA -0.076 4.481 4.550 0.012 0.000 0.293 104 Y C 2.160 178.326 175.900 0.443 0.000 1.133 104 Y CA 0.947 59.232 58.100 0.308 0.000 1.283 104 Y CB -0.162 38.464 38.460 0.277 0.000 1.001 104 Y HN 0.120 nan 8.280 nan 0.000 0.555 105 L N -1.649 119.835 121.223 0.435 0.000 2.418 105 L HA 0.098 4.445 4.340 0.011 0.000 0.218 105 L C 1.840 178.802 176.870 0.153 0.000 1.125 105 L CA 0.913 55.942 54.840 0.315 0.000 0.835 105 L CB -0.348 41.861 42.059 0.250 0.000 0.953 105 L HN 0.389 nan 8.230 nan 0.000 0.454 106 G N -0.545 108.313 108.800 0.097 0.000 2.157 106 G HA2 -0.251 3.716 3.960 0.011 0.000 0.239 106 G HA3 -0.251 3.716 3.960 0.011 0.000 0.239 106 G C 1.072 175.975 174.900 0.005 0.000 0.982 106 G CA 0.241 45.355 45.100 0.023 0.000 0.650 106 G HN 0.165 nan 8.290 nan 0.000 0.527 107 K N -0.258 120.156 120.400 0.023 0.000 2.097 107 K HA 0.154 4.481 4.320 0.011 0.000 0.205 107 K C 1.287 177.877 176.600 -0.018 0.000 1.050 107 K CA 0.780 57.073 56.287 0.010 0.000 0.938 107 K CB 0.200 32.716 32.500 0.027 0.000 0.718 107 K HN 0.546 nan 8.250 nan 0.000 0.442 108 I N 1.572 122.118 120.570 -0.040 0.000 2.339 108 I HA 0.099 4.276 4.170 0.011 0.000 0.290 108 I C 0.681 176.712 176.117 -0.143 0.000 0.994 108 I CA -0.168 61.083 61.300 -0.082 0.000 1.191 108 I CB 1.488 39.437 38.000 -0.085 0.000 1.343 108 I HN -0.058 nan 8.210 nan 0.000 0.458 109 K N 4.239 124.558 120.400 -0.137 0.000 2.380 109 K HA 0.154 4.481 4.320 0.011 0.000 0.198 109 K C -0.504 175.973 176.600 -0.206 0.000 1.070 109 K CA 0.091 56.280 56.287 -0.163 0.000 1.040 109 K CB 0.483 32.926 32.500 -0.095 0.000 0.903 109 K HN 0.394 nan 8.250 nan 0.000 0.549 110 K N -1.228 119.058 120.400 -0.191 0.000 2.375 110 K HA 0.259 4.585 4.320 0.011 0.000 0.249 110 K C -0.565 175.938 176.600 -0.162 0.000 0.942 110 K CA -0.728 55.466 56.287 -0.156 0.000 0.806 110 K CB 0.528 33.009 32.500 -0.031 0.000 1.227 110 K HN -0.105 nan 8.250 nan 0.000 0.430 111 W N 1.146 122.457 121.300 0.019 0.000 2.421 111 W HA -0.144 4.523 4.660 0.011 0.000 0.270 111 W C 0.660 177.193 176.519 0.024 0.000 1.233 111 W CA 1.149 58.509 57.345 0.024 0.000 1.226 111 W CB 0.208 29.682 29.460 0.023 0.000 1.121 111 W HN 0.779 nan 8.180 nan 0.000 0.579 112 D N -0.968 119.557 120.400 0.208 0.000 2.395 112 D HA -0.054 4.592 4.640 0.011 0.000 0.226 112 D C 0.079 176.430 176.300 0.085 0.000 1.146 112 D CA 0.010 54.093 54.000 0.138 0.000 0.830 112 D CB -0.941 39.923 40.800 0.106 0.000 0.958 112 D HN 0.037 nan 8.370 nan 0.000 0.501 113 D N 1.784 122.222 120.400 0.063 0.000 2.455 113 D HA -0.101 4.546 4.640 0.011 0.000 0.241 113 D C 1.442 177.769 176.300 0.045 0.000 1.138 113 D CA 0.030 54.048 54.000 0.031 0.000 0.877 113 D CB 1.260 42.057 40.800 -0.005 0.000 1.187 113 D HN 0.106 nan 8.370 nan 0.000 0.451 114 E N 3.649 123.869 120.200 0.033 0.000 2.114 114 E HA -0.268 4.089 4.350 0.011 0.000 0.199 114 E C 1.734 178.357 176.600 0.038 0.000 1.008 114 E CA 1.487 57.908 56.400 0.034 0.000 0.810 114 E CB -0.821 28.893 29.700 0.024 0.000 0.739 114 E HN 0.532 nan 8.360 nan 0.000 0.456 115 A N 1.241 124.082 122.820 0.034 0.000 1.972 115 A HA -0.076 4.251 4.320 0.011 0.000 0.219 115 A C 2.411 180.030 177.584 0.058 0.000 1.169 115 A CA 1.377 53.437 52.037 0.038 0.000 0.635 115 A CB -0.570 18.448 19.000 0.029 0.000 0.810 115 A HN 0.260 nan 8.150 nan 0.000 0.446 116 I N -0.874 119.741 120.570 0.075 0.000 2.480 116 I HA -0.111 4.066 4.170 0.011 0.000 0.251 116 I C 2.898 179.077 176.117 0.104 0.000 1.124 116 I CA 0.741 62.110 61.300 0.114 0.000 1.444 116 I CB -0.285 37.819 38.000 0.175 0.000 1.098 116 I HN 0.314 nan 8.210 nan 0.000 0.428 117 A N 1.806 124.678 122.820 0.086 0.000 1.908 117 A HA -0.240 4.087 4.320 0.011 0.000 0.218 117 A C 2.378 179.996 177.584 0.056 0.000 1.181 117 A CA 1.935 54.014 52.037 0.071 0.000 0.627 117 A CB -0.523 18.513 19.000 0.059 0.000 0.818 117 A HN 0.390 nan 8.150 nan 0.000 0.445 118 K N 0.321 120.751 120.400 0.050 0.000 2.283 118 K HA -0.015 4.312 4.320 0.011 0.000 0.202 118 K C 1.575 178.201 176.600 0.043 0.000 1.048 118 K CA 1.469 57.780 56.287 0.040 0.000 0.948 118 K CB -0.500 32.020 32.500 0.033 0.000 0.742 118 K HN 0.500 nan 8.250 nan 0.000 0.458 119 L N 0.778 122.034 121.223 0.055 0.000 2.341 119 L HA 0.046 4.393 4.340 0.011 0.000 0.214 119 L C 0.551 177.456 176.870 0.058 0.000 1.115 119 L CA 0.410 55.285 54.840 0.058 0.000 0.820 119 L CB -0.049 42.053 42.059 0.072 0.000 0.944 119 L HN 0.165 nan 8.230 nan 0.000 0.452 120 N N -0.468 118.268 118.700 0.060 0.000 2.757 120 N HA 0.167 4.914 4.740 0.011 0.000 0.296 120 N C -2.027 173.508 175.510 0.043 0.000 1.874 120 N CA -0.863 52.219 53.050 0.053 0.000 0.885 120 N CB 1.160 39.685 38.487 0.063 0.000 1.242 120 N HN -0.055 nan 8.380 nan 0.000 0.488 121 P HA -0.155 nan 4.420 nan 0.000 0.216 121 P C 1.558 178.872 177.300 0.024 0.000 1.157 121 P CA 1.370 64.487 63.100 0.029 0.000 0.880 121 P CB 0.203 31.918 31.700 0.025 0.000 0.791 122 G N -1.548 107.265 108.800 0.021 0.000 2.744 122 G HA2 -0.006 3.961 3.960 0.011 0.000 0.211 122 G HA3 -0.006 3.961 3.960 0.011 0.000 0.211 122 G C 0.410 175.319 174.900 0.014 0.000 1.143 122 G CA -0.051 45.059 45.100 0.016 0.000 0.788 122 G HN 0.201 nan 8.290 nan 0.000 0.534 123 L N 0.962 122.196 121.223 0.019 0.000 2.349 123 L HA 0.315 4.661 4.340 0.011 0.000 0.275 123 L C -0.053 176.829 176.870 0.020 0.000 1.115 123 L CA -0.598 54.252 54.840 0.016 0.000 0.820 123 L CB 1.300 43.371 42.059 0.020 0.000 1.135 123 L HN -0.119 nan 8.230 nan 0.000 0.445 124 K N 4.650 125.058 120.400 0.013 0.000 2.296 124 K HA 0.341 4.668 4.320 0.011 0.000 0.257 124 K C -0.670 175.942 176.600 0.020 0.000 1.088 124 K CA -0.665 55.632 56.287 0.017 0.000 0.980 124 K CB 0.630 33.136 32.500 0.009 0.000 1.430 124 K HN 0.309 nan 8.250 nan 0.000 0.441 125 L N 4.578 125.826 121.223 0.041 0.000 2.397 125 L HA 0.338 4.684 4.340 0.011 0.000 0.271 125 L C -1.544 175.370 176.870 0.073 0.000 1.148 125 L CA -1.947 52.930 54.840 0.062 0.000 0.825 125 L CB -0.016 42.112 42.059 0.115 0.000 1.117 125 L HN 0.303 nan 8.230 nan 0.000 0.456 126 P HA 0.188 nan 4.420 nan 0.000 0.281 126 P C -0.517 176.866 177.300 0.138 0.000 1.249 126 P CA -0.510 62.641 63.100 0.085 0.000 0.810 126 P CB 0.914 32.649 31.700 0.058 0.000 1.008 127 S N 0.081 115.843 115.700 0.104 0.000 3.983 127 S HA 0.203 4.680 4.470 0.011 0.000 0.194 127 S C 0.343 175.012 174.600 0.114 0.000 1.464 127 S CA -0.543 57.718 58.200 0.102 0.000 1.021 127 S CB -0.551 62.688 63.200 0.064 0.000 1.424 127 S HN 0.475 nan 8.310 nan 0.000 0.473 128 Q N 1.941 121.855 119.800 0.189 0.000 2.256 128 Q HA 0.367 4.714 4.340 0.011 0.000 0.257 128 Q C -0.566 175.554 176.000 0.201 0.000 0.936 128 Q CA -0.354 55.578 55.803 0.215 0.000 0.903 128 Q CB 0.719 29.631 28.738 0.290 0.000 1.263 128 Q HN 0.610 nan 8.270 nan 0.000 0.440 129 N N 2.890 121.653 118.700 0.106 0.000 2.508 129 N HA 0.210 4.956 4.740 0.011 0.000 0.264 129 N C -0.551 174.945 175.510 -0.023 0.000 1.216 129 N CA -0.214 52.837 53.050 0.001 0.000 0.943 129 N CB 0.654 39.140 38.487 -0.000 0.000 1.113 129 N HN 0.542 nan 8.380 nan 0.000 0.447 130 I N 1.660 122.078 120.570 -0.253 0.000 2.371 130 I HA 0.192 4.368 4.170 0.011 0.000 0.290 130 I C 0.180 176.217 176.117 -0.133 0.000 1.028 130 I CA -0.385 60.702 61.300 -0.356 0.000 1.345 130 I CB 0.898 38.460 38.000 -0.730 0.000 1.407 130 I HN 0.493 nan 8.210 nan 0.000 0.501 131 A N 7.359 130.178 122.820 -0.003 0.000 2.280 131 A HA 0.541 4.868 4.320 0.011 0.000 0.320 131 A C -0.318 177.214 177.584 -0.086 0.000 1.366 131 A CA -0.461 51.558 52.037 -0.030 0.000 0.938 131 A CB 0.428 19.450 19.000 0.036 0.000 1.157 131 A HN 0.480 nan 8.150 nan 0.000 0.536 132 V N 3.598 123.402 119.914 -0.184 0.000 2.530 132 V HA 0.281 4.408 4.120 0.011 0.000 0.282 132 V C 0.130 176.054 176.094 -0.283 0.000 1.048 132 V CA -0.013 62.111 62.300 -0.294 0.000 0.997 132 V CB 1.208 32.767 31.823 -0.441 0.000 0.987 132 V HN 0.589 nan 8.190 nan 0.000 0.477 133 V N 6.314 126.075 119.914 -0.256 0.000 2.604 133 V HA 0.808 4.935 4.120 0.011 0.000 0.305 133 V C -0.154 175.763 176.094 -0.295 0.000 1.043 133 V CA -0.801 61.278 62.300 -0.368 0.000 0.888 133 V CB 1.954 33.541 31.823 -0.394 0.000 0.995 133 V HN 1.093 nan 8.190 nan 0.000 0.429 134 R N 2.985 123.218 120.500 -0.445 0.000 2.846 134 R HA 0.696 5.043 4.340 0.011 0.000 0.263 134 R C -0.906 175.058 176.300 -0.560 0.000 1.080 134 R CA -1.056 54.696 56.100 -0.580 0.000 0.961 134 R CB 0.727 30.447 30.300 -0.967 0.000 1.231 134 R HN 0.356 nan 8.270 nan 0.000 0.465 135 R N 0.015 120.248 120.500 -0.444 0.000 2.438 135 R HA 0.396 4.743 4.340 0.011 0.000 0.287 135 R C 0.283 176.547 176.300 -0.061 0.000 1.077 135 R CA 0.303 56.300 56.100 -0.172 0.000 1.034 135 R CB 1.264 31.593 30.300 0.048 0.000 0.993 135 R HN 0.916 nan 8.270 nan 0.000 0.459 136 A N 2.428 125.238 122.820 -0.017 0.000 2.095 136 A HA -0.020 4.307 4.320 0.011 0.000 0.212 136 A C 0.383 178.029 177.584 0.103 0.000 1.162 136 A CA 0.472 52.537 52.037 0.048 0.000 0.753 136 A CB 0.043 19.064 19.000 0.034 0.000 0.840 136 A HN 0.754 nan 8.150 nan 0.000 0.468 137 D N -0.558 119.901 120.400 0.098 0.000 2.326 137 D HA 0.412 5.058 4.640 0.011 0.000 0.251 137 D C 0.391 176.783 176.300 0.153 0.000 1.023 137 D CA -0.240 53.825 54.000 0.108 0.000 0.966 137 D CB 0.893 41.737 40.800 0.074 0.000 1.156 137 D HN 0.027 nan 8.370 nan 0.000 0.494 138 G N -0.441 108.442 108.800 0.137 0.000 2.298 138 G HA2 0.357 4.324 3.960 0.011 0.000 0.263 138 G HA3 0.357 4.324 3.960 0.011 0.000 0.263 138 G C -0.144 174.851 174.900 0.159 0.000 1.229 138 G CA -0.134 45.057 45.100 0.151 0.000 0.976 138 G HN 0.449 nan 8.290 nan 0.000 0.459 139 S N 1.329 117.157 115.700 0.214 0.000 2.571 139 S HA 0.594 5.071 4.470 0.011 0.000 0.284 139 S C 1.279 176.037 174.600 0.263 0.000 1.128 139 S CA 0.091 58.427 58.200 0.227 0.000 0.970 139 S CB 1.689 65.045 63.200 0.259 0.000 1.039 139 S HN 0.784 nan 8.310 nan 0.000 0.485 140 G N 2.360 111.289 108.800 0.215 0.000 2.421 140 G HA2 -0.062 3.905 3.960 0.011 0.000 0.217 140 G HA3 -0.062 3.905 3.960 0.011 0.000 0.217 140 G C 1.086 176.161 174.900 0.293 0.000 1.143 140 G CA 1.304 46.532 45.100 0.212 0.000 0.784 140 G HN 0.732 nan 8.290 nan 0.000 0.541 141 T N 1.177 115.919 114.554 0.313 0.000 2.821 141 T HA -0.091 4.266 4.350 0.011 0.000 0.267 141 T C 2.804 177.762 174.700 0.430 0.000 1.046 141 T CA 1.449 63.786 62.100 0.396 0.000 1.139 141 T CB -0.217 68.910 68.868 0.432 0.000 0.871 141 T HN 0.245 nan 8.240 nan 0.000 0.454 142 S N 1.036 117.031 115.700 0.491 0.000 2.382 142 S HA -0.052 4.425 4.470 0.011 0.000 0.228 142 S C 1.611 176.428 174.600 0.362 0.000 1.027 142 S CA 0.860 59.364 58.200 0.506 0.000 0.991 142 S CB -0.495 63.090 63.200 0.641 0.000 0.823 142 S HN 0.521 nan 8.310 nan 0.000 0.469 143 F N 2.493 122.568 119.950 0.207 0.000 2.095 143 F HA -0.162 4.372 4.527 0.012 0.000 0.298 143 F C 2.126 177.988 175.800 0.103 0.000 1.104 143 F CA 1.230 59.307 58.000 0.129 0.000 1.232 143 F CB -0.600 38.459 39.000 0.098 0.000 0.987 143 F HN -0.032 nan 8.300 nan 0.000 0.475 144 V N 0.035 120.029 119.914 0.133 0.000 2.295 144 V HA -0.297 3.830 4.120 0.011 0.000 0.246 144 V C 2.217 178.309 176.094 -0.003 0.000 1.049 144 V CA 2.109 64.428 62.300 0.032 0.000 1.024 144 V CB -1.039 30.888 31.823 0.174 0.000 0.648 144 V HN 0.456 nan 8.190 nan 0.000 0.447 145 F N 2.043 121.916 119.950 -0.129 0.000 2.102 145 F HA -0.223 4.310 4.527 0.011 0.000 0.298 145 F C 2.697 178.320 175.800 -0.294 0.000 1.105 145 F CA 2.198 60.042 58.000 -0.260 0.000 1.239 145 F CB -0.735 37.909 39.000 -0.593 0.000 0.991 145 F HN 0.318 nan 8.300 nan 0.000 0.474 146 T N -3.123 111.261 114.554 -0.282 0.000 2.951 146 T HA -0.099 4.258 4.350 0.011 0.000 0.268 146 T C 2.181 176.684 174.700 -0.328 0.000 1.073 146 T CA 1.298 63.199 62.100 -0.332 0.000 1.134 146 T CB -0.745 68.108 68.868 -0.025 0.000 0.884 146 T HN 0.212 nan 8.240 nan 0.000 0.479 147 S N 0.629 116.103 115.700 -0.375 0.000 2.368 147 S HA -0.026 4.451 4.470 0.011 0.000 0.225 147 S C 1.561 176.000 174.600 -0.268 0.000 1.030 147 S CA 1.102 59.080 58.200 -0.371 0.000 0.999 147 S CB -0.589 62.319 63.200 -0.488 0.000 0.844 147 S HN 0.683 nan 8.310 nan 0.000 0.459 148 Y N 2.221 122.291 120.300 -0.382 0.000 2.163 148 Y HA -0.014 4.543 4.550 0.011 0.000 0.288 148 Y C 1.875 177.510 175.900 -0.440 0.000 1.136 148 Y CA 1.216 59.095 58.100 -0.369 0.000 1.147 148 Y CB -0.548 37.692 38.460 -0.367 0.000 0.987 148 Y HN 0.124 nan 8.280 nan 0.000 0.509 149 L N -0.151 120.581 121.223 -0.819 0.000 2.083 149 L HA -0.228 4.118 4.340 0.011 0.000 0.209 149 L C 2.717 179.248 176.870 -0.564 0.000 1.083 149 L CA 1.217 55.483 54.840 -0.957 0.000 0.752 149 L CB -1.013 40.114 42.059 -1.553 0.000 0.899 149 L HN 0.370 nan 8.230 nan 0.000 0.433 150 A N -0.040 122.590 122.820 -0.317 0.000 2.019 150 A HA -0.190 4.136 4.320 0.011 0.000 0.219 150 A C 2.270 179.751 177.584 -0.172 0.000 1.164 150 A CA 1.431 53.423 52.037 -0.074 0.000 0.644 150 A CB -0.257 18.728 19.000 -0.025 0.000 0.805 150 A HN 0.357 nan 8.150 nan 0.000 0.449 151 K N -0.482 119.745 120.400 -0.289 0.000 2.228 151 K HA -0.007 4.320 4.320 0.011 0.000 0.202 151 K C 1.482 177.908 176.600 -0.289 0.000 1.051 151 K CA 1.394 57.524 56.287 -0.261 0.000 0.960 151 K CB -0.011 32.328 32.500 -0.269 0.000 0.743 151 K HN 0.524 nan 8.250 nan 0.000 0.458 152 V N -2.276 117.385 119.914 -0.422 0.000 3.578 152 V HA 0.217 4.343 4.120 0.011 0.000 0.290 152 V C 0.035 175.988 176.094 -0.235 0.000 1.376 152 V CA -0.363 61.722 62.300 -0.359 0.000 1.083 152 V CB 0.014 31.516 31.823 -0.535 0.000 0.911 152 V HN 0.132 nan 8.190 nan 0.000 0.433 153 N N 1.180 119.766 118.700 -0.189 0.000 2.581 153 N HA 0.190 4.937 4.740 0.011 0.000 0.279 153 N C 0.539 176.048 175.510 -0.000 0.000 1.124 153 N CA 0.053 53.059 53.050 -0.072 0.000 0.833 153 N CB 2.272 40.731 38.487 -0.046 0.000 1.338 153 N HN 0.417 nan 8.380 nan 0.000 0.533 154 E N 2.047 122.235 120.200 -0.019 0.000 2.118 154 E HA -0.224 4.133 4.350 0.011 0.000 0.195 154 E C 1.124 177.723 176.600 -0.002 0.000 0.992 154 E CA 1.420 57.810 56.400 -0.017 0.000 0.804 154 E CB 0.255 29.937 29.700 -0.029 0.000 0.741 154 E HN 0.716 nan 8.360 nan 0.000 0.458 155 E N -0.161 120.049 120.200 0.017 0.000 2.106 155 E HA -0.197 4.160 4.350 0.011 0.000 0.192 155 E C 1.745 178.346 176.600 0.001 0.000 0.984 155 E CA 1.032 57.434 56.400 0.005 0.000 0.806 155 E CB -0.302 29.410 29.700 0.021 0.000 0.750 155 E HN 0.508 nan 8.360 nan 0.000 0.458 156 W N 2.124 123.369 121.300 -0.093 0.000 2.379 156 W HA -0.172 4.495 4.660 0.011 0.000 0.307 156 W C 2.042 178.481 176.519 -0.134 0.000 1.200 156 W CA 1.633 58.911 57.345 -0.112 0.000 1.297 156 W CB -0.304 29.069 29.460 -0.145 0.000 1.140 156 W HN 0.007 nan 8.180 nan 0.000 0.507 157 K N 0.488 120.938 120.400 0.084 0.000 2.032 157 K HA -0.238 4.089 4.320 0.011 0.000 0.209 157 K C 1.659 178.193 176.600 -0.110 0.000 1.048 157 K CA 2.024 58.306 56.287 -0.007 0.000 0.927 157 K CB -0.416 32.078 32.500 -0.011 0.000 0.712 157 K HN 0.006 nan 8.250 nan 0.000 0.441 158 N N 0.699 119.336 118.700 -0.104 0.000 2.270 158 N HA -0.084 4.663 4.740 0.011 0.000 0.181 158 N C 1.212 176.626 175.510 -0.160 0.000 1.016 158 N CA 0.988 53.971 53.050 -0.112 0.000 0.870 158 N CB -0.172 38.266 38.487 -0.081 0.000 0.979 158 N HN 0.344 nan 8.380 nan 0.000 0.431 159 N N -0.239 118.326 118.700 -0.226 0.000 2.454 159 N HA -0.012 4.735 4.740 0.011 0.000 0.177 159 N C 1.550 176.827 175.510 -0.389 0.000 1.049 159 N CA 0.402 53.293 53.050 -0.265 0.000 0.887 159 N CB 0.923 39.275 38.487 -0.224 0.000 1.095 159 N HN 0.101 nan 8.380 nan 0.000 0.446 160 V N -0.677 118.862 119.914 -0.625 0.000 3.219 160 V HA 0.399 4.526 4.120 0.011 0.000 0.240 160 V C 0.940 176.693 176.094 -0.569 0.000 1.222 160 V CA 1.235 63.081 62.300 -0.757 0.000 1.181 160 V CB 0.028 31.087 31.823 -1.272 0.000 0.941 160 V HN 0.344 nan 8.190 nan 0.000 0.471 161 G N 0.795 109.291 108.800 -0.507 0.000 2.593 161 G HA2 -0.163 3.804 3.960 0.011 0.000 0.237 161 G HA3 -0.163 3.804 3.960 0.011 0.000 0.237 161 G C -0.111 174.759 174.900 -0.049 0.000 1.312 161 G CA -0.036 44.941 45.100 -0.206 0.000 0.896 161 G HN 0.965 nan 8.290 nan 0.000 0.574 162 T N 0.324 114.851 114.554 -0.045 0.000 2.885 162 T HA 0.868 5.225 4.350 0.011 0.000 0.285 162 T C 0.470 175.182 174.700 0.020 0.000 1.019 162 T CA 0.796 62.872 62.100 -0.039 0.000 1.010 162 T CB 1.657 70.458 68.868 -0.112 0.000 1.022 162 T HN 2.342 nan 8.240 nan 0.000 0.466 163 G N 0.204 109.060 108.800 0.094 0.000 2.328 163 G HA2 0.334 4.301 3.960 0.011 0.000 0.299 163 G HA3 0.334 4.301 3.960 0.011 0.000 0.299 163 G C 0.344 175.433 174.900 0.315 0.000 1.435 163 G CA -0.564 44.680 45.100 0.240 0.000 0.865 163 G HN 0.462 nan 8.290 nan 0.000 0.601 164 S N -0.840 115.047 115.700 0.312 0.000 2.461 164 S HA 0.217 4.694 4.470 0.011 0.000 0.228 164 S C 0.818 175.581 174.600 0.272 0.000 1.005 164 S CA 1.423 59.798 58.200 0.291 0.000 0.942 164 S CB 0.058 63.367 63.200 0.182 0.000 0.776 164 S HN 0.771 nan 8.310 nan 0.000 0.514 165 T N 1.544 116.218 114.554 0.200 0.000 2.991 165 T HA 0.591 4.948 4.350 0.011 0.000 0.303 165 T C -0.634 174.094 174.700 0.047 0.000 1.015 165 T CA -0.648 61.569 62.100 0.194 0.000 1.007 165 T CB 1.915 70.876 68.868 0.154 0.000 1.034 165 T HN 0.087 nan 8.240 nan 0.000 0.446 166 V N 0.184 120.034 119.914 -0.106 0.000 3.167 166 V HA 0.720 4.846 4.120 0.011 0.000 0.310 166 V C -0.713 175.163 176.094 -0.363 0.000 1.207 166 V CA -1.366 60.735 62.300 -0.331 0.000 1.059 166 V CB 2.192 33.666 31.823 -0.580 0.000 1.079 166 V HN 0.749 nan 8.190 nan 0.000 0.446 167 K N 1.370 121.581 120.400 -0.314 0.000 2.231 167 K HA 0.279 4.605 4.320 0.011 0.000 0.275 167 K C -1.328 175.155 176.600 -0.196 0.000 1.105 167 K CA -0.414 55.777 56.287 -0.161 0.000 0.931 167 K CB 0.168 32.596 32.500 -0.120 0.000 1.296 167 K HN 0.723 nan 8.250 nan 0.000 0.446 168 W N 5.404 126.740 121.300 0.061 0.000 2.308 168 W HA 0.144 4.811 4.660 0.011 0.000 0.324 168 W C -1.290 175.267 176.519 0.063 0.000 1.387 168 W CA -1.749 55.669 57.345 0.122 0.000 1.250 168 W CB 0.339 29.928 29.460 0.217 0.000 1.257 168 W HN 0.614 nan 8.180 nan 0.000 0.554 169 P HA -0.133 nan 4.420 nan 0.000 0.215 169 P C -0.073 177.323 177.300 0.160 0.000 1.153 169 P CA 1.663 64.843 63.100 0.132 0.000 0.853 169 P CB 0.143 31.912 31.700 0.115 0.000 0.788 170 I N -7.607 113.098 120.570 0.225 0.000 3.263 170 I HA 0.768 4.945 4.170 0.011 0.000 0.314 170 I C -0.642 175.537 176.117 0.102 0.000 1.269 170 I CA -1.101 60.272 61.300 0.122 0.000 0.942 170 I CB 1.638 39.666 38.000 0.046 0.000 1.305 170 I HN 0.075 nan 8.210 nan 0.000 0.474 171 G N 1.518 110.311 108.800 -0.011 0.000 2.617 171 G HA2 0.078 4.044 3.960 0.011 0.000 0.686 171 G HA3 0.078 4.044 3.960 0.011 0.000 0.686 171 G C -1.377 173.431 174.900 -0.153 0.000 1.214 171 G CA -0.949 44.083 45.100 -0.114 0.000 0.796 171 G HN 0.774 nan 8.290 nan 0.000 0.654 172 L N 0.784 121.838 121.223 -0.281 0.000 2.375 172 L HA 0.662 5.009 4.340 0.011 0.000 0.271 172 L C 1.367 177.981 176.870 -0.427 0.000 1.107 172 L CA -0.229 54.402 54.840 -0.348 0.000 0.806 172 L CB 1.336 43.043 42.059 -0.585 0.000 1.146 172 L HN 0.908 nan 8.230 nan 0.000 0.447 173 G N 0.629 109.281 108.800 -0.246 0.000 2.332 173 G HA2 0.564 4.531 3.960 0.011 0.000 0.310 173 G HA3 0.564 4.531 3.960 0.011 0.000 0.310 173 G C -0.340 174.518 174.900 -0.071 0.000 1.123 173 G CA -0.320 44.668 45.100 -0.188 0.000 0.873 173 G HN 0.746 nan 8.290 nan 0.000 0.460 174 G N 0.693 109.432 108.800 -0.101 0.000 2.448 174 G HA2 0.546 4.513 3.960 0.011 0.000 0.324 174 G HA3 0.546 4.513 3.960 0.011 0.000 0.324 174 G C -0.663 174.235 174.900 -0.004 0.000 1.203 174 G CA -0.804 44.334 45.100 0.064 0.000 0.954 174 G HN 0.647 nan 8.290 nan 0.000 0.480 175 K N 1.503 121.919 120.400 0.027 0.000 2.248 175 K HA 0.554 4.880 4.320 0.011 0.000 0.281 175 K C 0.668 177.253 176.600 -0.025 0.000 1.054 175 K CA 0.570 56.860 56.287 0.006 0.000 0.903 175 K CB 0.439 32.952 32.500 0.021 0.000 1.077 175 K HN 1.348 nan 8.250 nan 0.000 0.474 176 G N 3.108 111.884 108.800 -0.040 0.000 2.846 176 G HA2 -0.262 3.705 3.960 0.011 0.000 0.660 176 G HA3 -0.262 3.705 3.960 0.011 0.000 0.660 176 G C 0.253 175.038 174.900 -0.191 0.000 1.464 176 G CA -0.310 44.745 45.100 -0.076 0.000 0.891 176 G HN 0.769 nan 8.290 nan 0.000 0.552 177 N N 0.740 119.237 118.700 -0.339 0.000 2.166 177 N HA -0.124 4.622 4.740 0.011 0.000 0.186 177 N C 2.105 177.266 175.510 -0.581 0.000 1.019 177 N CA 1.877 54.545 53.050 -0.636 0.000 0.856 177 N CB -0.189 37.519 38.487 -1.299 0.000 0.993 177 N HN 0.821 nan 8.380 nan 0.000 0.426 178 D N -0.224 119.940 120.400 -0.394 0.000 2.144 178 D HA -0.116 4.531 4.640 0.011 0.000 0.200 178 D C 1.911 178.179 176.300 -0.052 0.000 0.978 178 D CA 1.196 55.147 54.000 -0.083 0.000 0.833 178 D CB -0.676 40.162 40.800 0.064 0.000 0.961 178 D HN 0.133 nan 8.370 nan 0.000 0.470 179 G N 1.407 110.169 108.800 -0.064 0.000 2.418 179 G HA2 -0.165 3.801 3.960 0.011 0.000 0.217 179 G HA3 -0.165 3.801 3.960 0.011 0.000 0.217 179 G C 1.919 176.840 174.900 0.035 0.000 1.158 179 G CA 0.539 45.636 45.100 -0.005 0.000 0.771 179 G HN 0.297 nan 8.290 nan 0.000 0.545 180 I N 1.256 121.787 120.570 -0.066 0.000 2.315 180 I HA -0.150 4.027 4.170 0.011 0.000 0.248 180 I C 3.289 179.399 176.117 -0.011 0.000 1.117 180 I CA 0.880 62.131 61.300 -0.082 0.000 1.404 180 I CB -0.280 37.545 38.000 -0.291 0.000 1.071 180 I HN 0.259 nan 8.210 nan 0.000 0.419 181 A N 0.983 123.783 122.820 -0.033 0.000 1.902 181 A HA -0.185 4.141 4.320 0.011 0.000 0.217 181 A C 2.564 180.171 177.584 0.039 0.000 1.181 181 A CA 1.937 53.983 52.037 0.016 0.000 0.623 181 A CB -0.761 18.269 19.000 0.050 0.000 0.818 181 A HN 0.434 nan 8.150 nan 0.000 0.443 182 A N -1.483 121.355 122.820 0.030 0.000 1.902 182 A HA -0.010 4.317 4.320 0.011 0.000 0.217 182 A C 1.990 179.577 177.584 0.005 0.000 1.181 182 A CA 1.540 53.575 52.037 -0.002 0.000 0.623 182 A CB -0.689 18.285 19.000 -0.043 0.000 0.818 182 A HN 0.457 nan 8.150 nan 0.000 0.443 183 F N 0.176 120.100 119.950 -0.045 0.000 2.075 183 F HA -0.162 4.372 4.527 0.011 0.000 0.297 183 F C 2.519 178.303 175.800 -0.025 0.000 1.113 183 F CA 1.779 59.755 58.000 -0.040 0.000 1.218 183 F CB -0.468 38.495 39.000 -0.061 0.000 0.984 183 F HN 0.034 nan 8.300 nan 0.000 0.472 184 V N -0.398 119.641 119.914 0.207 0.000 2.332 184 V HA -0.356 3.771 4.120 0.011 0.000 0.248 184 V C 2.319 178.464 176.094 0.084 0.000 1.055 184 V CA 2.176 64.550 62.300 0.124 0.000 1.038 184 V CB -0.760 31.110 31.823 0.077 0.000 0.651 184 V HN 0.373 nan 8.190 nan 0.000 0.450 185 Q N 0.066 119.901 119.800 0.057 0.000 2.124 185 Q HA -0.224 4.123 4.340 0.011 0.000 0.202 185 Q C 2.385 178.396 176.000 0.018 0.000 0.977 185 Q CA 1.878 57.695 55.803 0.024 0.000 0.850 185 Q CB -0.019 28.724 28.738 0.008 0.000 0.901 185 Q HN 0.783 nan 8.270 nan 0.000 0.429 186 R N -1.019 119.492 120.500 0.019 0.000 2.280 186 R HA 0.152 4.498 4.340 0.011 0.000 0.195 186 R C 0.086 176.410 176.300 0.040 0.000 0.935 186 R CA 0.062 56.162 56.100 -0.000 0.000 1.033 186 R CB 0.215 30.474 30.300 -0.067 0.000 0.964 186 R HN 0.090 nan 8.270 nan 0.000 0.489 187 L N 2.976 124.256 121.223 0.095 0.000 2.295 187 L HA 0.490 4.837 4.340 0.011 0.000 0.281 187 L C -2.443 174.486 176.870 0.099 0.000 1.018 187 L CA -2.504 52.407 54.840 0.119 0.000 0.841 187 L CB 2.072 44.252 42.059 0.202 0.000 1.218 187 L HN -0.150 nan 8.230 nan 0.000 0.424 188 P HA 0.100 nan 4.420 nan 0.000 0.267 188 P C 0.743 178.115 177.300 0.119 0.000 1.209 188 P CA 0.621 63.763 63.100 0.069 0.000 0.763 188 P CB 0.945 32.675 31.700 0.051 0.000 0.816 189 G N 2.199 111.087 108.800 0.147 0.000 2.175 189 G HA2 -0.161 3.805 3.960 0.011 0.000 0.244 189 G HA3 -0.161 3.805 3.960 0.011 0.000 0.244 189 G C 0.434 175.607 174.900 0.455 0.000 0.982 189 G CA -0.071 45.239 45.100 0.351 0.000 0.641 189 G HN 0.817 nan 8.290 nan 0.000 0.527 190 A N -0.165 122.806 122.820 0.252 0.000 2.407 190 A HA 0.732 5.059 4.320 0.011 0.000 0.248 190 A C 0.181 177.930 177.584 0.275 0.000 1.082 190 A CA 0.579 52.742 52.037 0.211 0.000 0.785 190 A CB 0.639 19.722 19.000 0.138 0.000 1.020 190 A HN 1.459 nan 8.150 nan 0.000 0.489 191 I N 0.901 121.612 120.570 0.234 0.000 2.533 191 I HA 0.703 4.880 4.170 0.011 0.000 0.290 191 I C -0.031 176.185 176.117 0.164 0.000 1.056 191 I CA -0.214 61.252 61.300 0.277 0.000 1.057 191 I CB 1.989 40.242 38.000 0.423 0.000 1.240 191 I HN 0.783 nan 8.210 nan 0.000 0.423 192 G N 5.592 114.480 108.800 0.148 0.000 2.706 192 G HA2 0.477 4.444 3.960 0.011 0.000 0.297 192 G HA3 0.477 4.444 3.960 0.011 0.000 0.297 192 G C -1.950 172.943 174.900 -0.012 0.000 1.403 192 G CA -0.576 44.536 45.100 0.020 0.000 0.954 192 G HN 0.623 nan 8.290 nan 0.000 0.500 193 Y N 0.296 120.465 120.300 -0.218 0.000 2.320 193 Y HA 0.746 5.303 4.550 0.011 0.000 0.334 193 Y C 0.075 175.854 175.900 -0.201 0.000 1.055 193 Y CA -1.621 56.280 58.100 -0.332 0.000 1.143 193 Y CB 1.407 39.309 38.460 -0.929 0.000 1.193 193 Y HN 0.609 nan 8.280 nan 0.000 0.477 194 V N -0.137 119.761 119.914 -0.027 0.000 3.114 194 V HA 0.485 4.612 4.120 0.011 0.000 0.308 194 V C -0.521 175.574 176.094 0.001 0.000 1.168 194 V CA -1.284 60.975 62.300 -0.067 0.000 1.015 194 V CB 1.945 33.721 31.823 -0.078 0.000 1.050 194 V HN 0.839 nan 8.190 nan 0.000 0.433 195 E N 0.926 121.109 120.200 -0.029 0.000 2.384 195 E HA 0.072 4.428 4.350 0.011 0.000 0.266 195 E C 0.411 176.947 176.600 -0.107 0.000 1.012 195 E CA 0.064 56.354 56.400 -0.185 0.000 0.901 195 E CB 0.823 30.273 29.700 -0.416 0.000 0.967 195 E HN 0.872 nan 8.360 nan 0.000 0.435 196 Y N 4.609 124.678 120.300 -0.385 0.000 2.096 196 Y HA -0.381 4.176 4.550 0.011 0.000 0.278 196 Y C 1.991 177.713 175.900 -0.297 0.000 1.192 196 Y CA 2.839 60.729 58.100 -0.350 0.000 1.143 196 Y CB -0.549 37.708 38.460 -0.339 0.000 0.963 196 Y HN 0.669 nan 8.280 nan 0.000 0.505 197 A N -0.726 121.839 122.820 -0.425 0.000 1.958 197 A HA -0.281 4.045 4.320 0.011 0.000 0.221 197 A C 2.049 179.367 177.584 -0.443 0.000 1.178 197 A CA 2.096 53.838 52.037 -0.493 0.000 0.642 197 A CB -1.546 17.163 19.000 -0.484 0.000 0.816 197 A HN 0.690 nan 8.150 nan 0.000 0.453 198 Y N -0.417 119.732 120.300 -0.251 0.000 2.293 198 Y HA -0.039 4.518 4.550 0.011 0.000 0.291 198 Y C 2.817 178.615 175.900 -0.170 0.000 1.137 198 Y CA 0.944 58.943 58.100 -0.169 0.000 1.202 198 Y CB -0.343 38.042 38.460 -0.124 0.000 0.990 198 Y HN 0.351 nan 8.280 nan 0.000 0.537 199 A N -0.081 122.683 122.820 -0.094 0.000 1.874 199 A HA -0.131 4.196 4.320 0.011 0.000 0.214 199 A C 2.165 179.659 177.584 -0.150 0.000 1.189 199 A CA 1.485 53.474 52.037 -0.080 0.000 0.615 199 A CB -0.490 18.489 19.000 -0.035 0.000 0.830 199 A HN 0.357 nan 8.150 nan 0.000 0.443 200 K N -0.872 119.301 120.400 -0.378 0.000 2.026 200 K HA -0.209 4.118 4.320 0.011 0.000 0.208 200 K C 2.168 178.648 176.600 -0.199 0.000 1.048 200 K CA 1.718 57.803 56.287 -0.338 0.000 0.929 200 K CB -0.152 31.993 32.500 -0.592 0.000 0.713 200 K HN 0.309 nan 8.250 nan 0.000 0.439 201 Q N 0.537 120.208 119.800 -0.215 0.000 2.226 201 Q HA -0.021 4.325 4.340 0.011 0.000 0.204 201 Q C 0.922 176.867 176.000 -0.091 0.000 0.975 201 Q CA 1.156 56.868 55.803 -0.151 0.000 0.866 201 Q CB 0.099 28.724 28.738 -0.189 0.000 0.915 201 Q HN 0.327 nan 8.270 nan 0.000 0.440 202 N N 0.195 118.853 118.700 -0.070 0.000 2.230 202 N HA 0.051 4.798 4.740 0.011 0.000 0.202 202 N C -0.606 174.886 175.510 -0.030 0.000 1.119 202 N CA 0.033 53.063 53.050 -0.032 0.000 0.851 202 N CB 0.444 38.931 38.487 -0.000 0.000 0.990 202 N HN 0.205 nan 8.380 nan 0.000 0.497 203 N N 0.890 119.565 118.700 -0.043 0.000 2.740 203 N HA -0.175 4.572 4.740 0.011 0.000 0.248 203 N C -0.724 174.771 175.510 -0.026 0.000 1.062 203 N CA 0.598 53.626 53.050 -0.036 0.000 0.704 203 N CB -1.427 37.038 38.487 -0.037 0.000 0.968 203 N HN 0.367 nan 8.380 nan 0.000 0.547 204 L N 0.283 121.504 121.223 -0.003 0.000 2.357 204 L HA 0.584 4.931 4.340 0.011 0.000 0.273 204 L C 1.179 178.054 176.870 0.009 0.000 1.080 204 L CA -0.634 54.213 54.840 0.011 0.000 0.803 204 L CB 1.112 43.196 42.059 0.042 0.000 1.174 204 L HN 0.132 nan 8.230 nan 0.000 0.443 205 A N 2.585 125.372 122.820 -0.056 0.000 2.371 205 A HA 0.539 4.866 4.320 0.011 0.000 0.257 205 A C -0.898 176.648 177.584 -0.063 0.000 1.089 205 A CA -0.038 51.893 52.037 -0.177 0.000 0.794 205 A CB 0.206 19.104 19.000 -0.170 0.000 1.029 205 A HN 0.628 nan 8.150 nan 0.000 0.488 206 Y N -0.968 119.342 120.300 0.017 0.000 2.669 206 Y HA 0.779 5.336 4.550 0.012 0.000 0.335 206 Y C 0.257 176.209 175.900 0.086 0.000 1.116 206 Y CA -0.644 57.496 58.100 0.067 0.000 1.081 206 Y CB 0.622 39.142 38.460 0.100 0.000 1.297 206 Y HN 0.752 nan 8.280 nan 0.000 0.484 207 T N -1.516 113.271 114.554 0.388 0.000 2.923 207 T HA 0.600 4.956 4.350 0.011 0.000 0.281 207 T C -0.633 174.329 174.700 0.436 0.000 0.995 207 T CA -1.021 61.262 62.100 0.306 0.000 0.985 207 T CB 1.594 70.620 68.868 0.264 0.000 1.114 207 T HN 0.691 nan 8.240 nan 0.000 0.548 208 K N 0.101 120.700 120.400 0.331 0.000 2.132 208 K HA 0.731 5.058 4.320 0.011 0.000 0.241 208 K C -0.698 176.081 176.600 0.298 0.000 1.000 208 K CA -0.859 55.653 56.287 0.375 0.000 0.911 208 K CB 0.974 33.615 32.500 0.236 0.000 1.093 208 K HN 0.473 nan 8.250 nan 0.000 0.460 209 L N 1.245 122.583 121.223 0.192 0.000 2.376 209 L HA 0.492 4.839 4.340 0.011 0.000 0.258 209 L C -0.769 176.074 176.870 -0.045 0.000 1.013 209 L CA -1.058 53.764 54.840 -0.030 0.000 0.822 209 L CB 1.953 43.774 42.059 -0.396 0.000 1.388 209 L HN 0.479 nan 8.230 nan 0.000 0.413 210 I N 1.007 121.555 120.570 -0.037 0.000 2.342 210 I HA 0.129 4.306 4.170 0.011 0.000 0.291 210 I C 0.723 176.804 176.117 -0.061 0.000 1.010 210 I CA 0.055 61.343 61.300 -0.020 0.000 1.308 210 I CB 1.657 39.663 38.000 0.010 0.000 1.400 210 I HN 0.684 nan 8.210 nan 0.000 0.488 211 S N 5.083 120.751 115.700 -0.054 0.000 2.598 211 S HA 0.199 4.675 4.470 0.011 0.000 0.256 211 S C 1.405 175.988 174.600 -0.028 0.000 1.350 211 S CA -0.087 58.077 58.200 -0.061 0.000 0.984 211 S CB 1.078 64.264 63.200 -0.024 0.000 0.930 211 S HN 0.721 nan 8.310 nan 0.000 0.577 212 A N 0.494 123.301 122.820 -0.021 0.000 1.978 212 A HA -0.088 4.239 4.320 0.011 0.000 0.220 212 A C 1.665 179.243 177.584 -0.010 0.000 1.170 212 A CA 1.709 53.741 52.037 -0.009 0.000 0.636 212 A CB -1.009 17.987 19.000 -0.007 0.000 0.810 212 A HN 0.843 nan 8.150 nan 0.000 0.448 213 D N -1.509 118.887 120.400 -0.006 0.000 2.347 213 D HA 0.218 4.865 4.640 0.011 0.000 0.215 213 D C 1.361 177.661 176.300 -0.001 0.000 0.976 213 D CA 1.253 55.252 54.000 -0.002 0.000 0.884 213 D CB 0.063 40.865 40.800 0.003 0.000 0.915 213 D HN 0.637 nan 8.370 nan 0.000 0.526 214 G N 0.145 108.944 108.800 -0.002 0.000 2.148 214 G HA2 -0.200 3.767 3.960 0.011 0.000 0.203 214 G HA3 -0.200 3.767 3.960 0.011 0.000 0.203 214 G C 0.234 175.139 174.900 0.008 0.000 0.993 214 G CA -0.338 44.763 45.100 0.002 0.000 0.661 214 G HN 0.073 nan 8.290 nan 0.000 0.518 215 K N 0.337 120.743 120.400 0.010 0.000 2.259 215 K HA 0.597 4.924 4.320 0.011 0.000 0.249 215 K C -2.808 173.808 176.600 0.026 0.000 0.942 215 K CA -2.212 54.087 56.287 0.019 0.000 0.816 215 K CB 2.156 34.669 32.500 0.021 0.000 1.155 215 K HN -0.027 nan 8.250 nan 0.000 0.428 216 P HA 0.124 nan 4.420 nan 0.000 0.276 216 P C -0.724 176.625 177.300 0.082 0.000 1.235 216 P CA -0.452 62.683 63.100 0.060 0.000 0.772 216 P CB 0.766 32.504 31.700 0.063 0.000 0.871 217 V N 0.245 120.235 119.914 0.126 0.000 2.962 217 V HA 0.674 4.801 4.120 0.011 0.000 0.313 217 V C -0.295 175.987 176.094 0.314 0.000 1.099 217 V CA -0.787 61.621 62.300 0.180 0.000 0.971 217 V CB 2.136 34.069 31.823 0.182 0.000 1.028 217 V HN 0.289 nan 8.190 nan 0.000 0.430 218 S N 3.193 119.020 115.700 0.211 0.000 2.616 218 S HA 0.659 5.136 4.470 0.011 0.000 0.277 218 S C -2.643 171.889 174.600 -0.112 0.000 1.234 218 S CA -0.979 57.300 58.200 0.132 0.000 1.028 218 S CB 1.498 64.716 63.200 0.030 0.000 0.988 218 S HN 0.881 nan 8.310 nan 0.000 0.522 219 P HA 0.262 nan 4.420 nan 0.000 0.291 219 P C -0.754 175.754 177.300 -1.321 0.000 1.340 219 P CA -0.233 62.064 63.100 -1.338 0.000 0.799 219 P CB 0.478 31.147 31.700 -1.719 0.000 0.917 220 T N -1.053 112.637 114.554 -1.441 0.000 2.864 220 T HA 0.219 4.576 4.350 0.011 0.000 0.299 220 T C 0.947 174.709 174.700 -1.563 0.000 1.166 220 T CA -0.640 60.743 62.100 -1.196 0.000 1.007 220 T CB 1.850 70.370 68.868 -0.579 0.000 1.219 220 T HN 0.237 nan 8.240 nan 0.000 0.506 221 E N 0.761 120.411 120.200 -0.917 0.000 2.085 221 E HA -0.219 4.138 4.350 0.011 0.000 0.194 221 E C 1.336 177.711 176.600 -0.375 0.000 0.994 221 E CA 1.944 58.014 56.400 -0.550 0.000 0.801 221 E CB -0.139 29.444 29.700 -0.196 0.000 0.743 221 E HN 0.779 nan 8.360 nan 0.000 0.453 222 E N 0.476 120.487 120.200 -0.315 0.000 2.106 222 E HA -0.116 4.241 4.350 0.011 0.000 0.192 222 E C 1.877 178.392 176.600 -0.141 0.000 0.984 222 E CA 1.256 57.558 56.400 -0.163 0.000 0.806 222 E CB -0.133 29.491 29.700 -0.127 0.000 0.750 222 E HN 0.260 nan 8.360 nan 0.000 0.458 223 N N -0.240 118.298 118.700 -0.269 0.000 2.331 223 N HA -0.079 4.668 4.740 0.011 0.000 0.180 223 N C 1.203 176.766 175.510 0.088 0.000 1.019 223 N CA 0.696 53.681 53.050 -0.108 0.000 0.881 223 N CB -0.120 38.301 38.487 -0.110 0.000 0.972 223 N HN 0.114 nan 8.380 nan 0.000 0.435 224 F N 1.323 121.267 119.950 -0.010 0.000 2.113 224 F HA 0.098 4.632 4.527 0.011 0.000 0.297 224 F C 2.419 178.273 175.800 0.090 0.000 1.103 224 F CA 0.218 58.249 58.000 0.051 0.000 1.248 224 F CB -1.299 37.678 39.000 -0.038 0.000 0.999 224 F HN -0.017 nan 8.300 nan 0.000 0.475 225 A N 0.522 123.476 122.820 0.224 0.000 1.908 225 A HA -0.221 4.106 4.320 0.011 0.000 0.218 225 A C 2.161 179.838 177.584 0.156 0.000 1.181 225 A CA 1.945 54.087 52.037 0.175 0.000 0.627 225 A CB -0.904 18.157 19.000 0.102 0.000 0.818 225 A HN 0.339 nan 8.150 nan 0.000 0.445 226 N N 0.489 119.262 118.700 0.120 0.000 2.149 226 N HA -0.128 4.618 4.740 0.011 0.000 0.188 226 N C 1.792 177.375 175.510 0.121 0.000 1.019 226 N CA 1.552 54.663 53.050 0.102 0.000 0.857 226 N CB -0.595 37.937 38.487 0.076 0.000 0.997 226 N HN 0.487 nan 8.380 nan 0.000 0.426 227 A N 0.382 123.299 122.820 0.161 0.000 2.019 227 A HA 0.073 4.399 4.320 0.011 0.000 0.219 227 A C 2.095 179.754 177.584 0.125 0.000 1.164 227 A CA 1.715 53.837 52.037 0.142 0.000 0.644 227 A CB -0.417 18.696 19.000 0.188 0.000 0.805 227 A HN 0.316 nan 8.150 nan 0.000 0.449 228 A N -0.966 121.956 122.820 0.169 0.000 2.238 228 A HA 0.170 4.496 4.320 0.011 0.000 0.210 228 A C 1.809 179.501 177.584 0.180 0.000 1.179 228 A CA 0.626 52.779 52.037 0.192 0.000 0.827 228 A CB -0.195 19.011 19.000 0.343 0.000 0.856 228 A HN 0.451 nan 8.150 nan 0.000 0.488 229 K N -0.237 120.248 120.400 0.142 0.000 2.160 229 K HA -0.147 4.180 4.320 0.011 0.000 0.206 229 K C 1.537 178.189 176.600 0.086 0.000 1.047 229 K CA 1.288 57.648 56.287 0.123 0.000 0.930 229 K CB -0.177 32.377 32.500 0.090 0.000 0.720 229 K HN 0.458 nan 8.250 nan 0.000 0.450 230 G N 0.141 108.965 108.800 0.040 0.000 3.284 230 G HA2 0.242 4.208 3.960 0.011 0.000 0.236 230 G HA3 0.242 4.208 3.960 0.011 0.000 0.236 230 G C -0.039 174.818 174.900 -0.071 0.000 1.158 230 G CA -0.123 44.976 45.100 -0.002 0.000 0.774 230 G HN 0.221 nan 8.290 nan 0.000 0.545 231 A N 0.410 123.141 122.820 -0.148 0.000 2.366 231 A HA 0.459 4.786 4.320 0.011 0.000 0.272 231 A C -0.406 176.948 177.584 -0.382 0.000 1.135 231 A CA -0.365 51.430 52.037 -0.403 0.000 0.804 231 A CB 0.588 19.075 19.000 -0.855 0.000 1.064 231 A HN 0.070 nan 8.150 nan 0.000 0.499 232 D N 2.649 122.879 120.400 -0.284 0.000 2.522 232 D HA 0.197 4.844 4.640 0.011 0.000 0.218 232 D C 0.467 176.710 176.300 -0.094 0.000 1.149 232 D CA -0.358 53.570 54.000 -0.119 0.000 0.981 232 D CB -0.148 40.612 40.800 -0.067 0.000 1.041 232 D HN 0.599 nan 8.370 nan 0.000 0.518 233 W N 1.466 122.806 121.300 0.068 0.000 2.350 233 W HA -0.200 4.466 4.660 0.010 0.000 0.289 233 W C 2.603 179.150 176.519 0.046 0.000 1.215 233 W CA 0.938 58.348 57.345 0.109 0.000 1.236 233 W CB -0.426 29.126 29.460 0.153 0.000 1.130 233 W HN 0.392 nan 8.180 nan 0.000 0.541 234 S N 0.013 115.842 115.700 0.214 0.000 2.419 234 S HA -0.190 4.287 4.470 0.011 0.000 0.235 234 S C 1.705 176.312 174.600 0.012 0.000 1.019 234 S CA 1.351 59.608 58.200 0.094 0.000 0.982 234 S CB -0.239 63.003 63.200 0.071 0.000 0.789 234 S HN 0.111 nan 8.310 nan 0.000 0.490 235 K N 0.823 121.224 120.400 0.003 0.000 2.044 235 K HA 0.256 4.582 4.320 0.011 0.000 0.204 235 K C 0.845 177.403 176.600 -0.071 0.000 1.049 235 K CA 1.114 57.379 56.287 -0.037 0.000 0.945 235 K CB -0.140 32.337 32.500 -0.038 0.000 0.724 235 K HN 0.455 nan 8.250 nan 0.000 0.440 236 T N -1.947 112.575 114.554 -0.053 0.000 2.977 236 T HA 0.251 4.607 4.350 0.011 0.000 0.345 236 T C -0.643 174.129 174.700 0.120 0.000 1.562 236 T CA -0.703 61.352 62.100 -0.075 0.000 1.090 236 T CB 0.067 68.908 68.868 -0.045 0.000 1.383 236 T HN -0.120 nan 8.240 nan 0.000 0.484 237 F N 2.053 122.142 119.950 0.231 0.000 2.456 237 F HA 0.356 4.890 4.527 0.012 0.000 0.298 237 F C 2.151 178.224 175.800 0.455 0.000 1.104 237 F CA 0.408 58.679 58.000 0.451 0.000 1.435 237 F CB -0.477 38.763 39.000 0.399 0.000 1.078 237 F HN 0.686 nan 8.300 nan 0.000 0.546 238 A N 1.398 124.432 122.820 0.356 0.000 3.063 238 A HA 0.173 4.499 4.320 0.011 0.000 0.263 238 A C 0.372 178.050 177.584 0.157 0.000 1.736 238 A CA -0.269 51.893 52.037 0.209 0.000 1.408 238 A CB -0.902 18.081 19.000 -0.028 0.000 1.108 238 A HN 0.052 nan 8.150 nan 0.000 0.621 239 Q N 0.883 120.787 119.800 0.174 0.000 2.261 239 Q HA 0.181 4.527 4.340 0.011 0.000 0.252 239 Q C -0.905 175.125 176.000 0.049 0.000 0.915 239 Q CA -0.275 55.505 55.803 -0.039 0.000 0.915 239 Q CB 1.773 30.264 28.738 -0.412 0.000 1.204 239 Q HN 0.623 nan 8.270 nan 0.000 0.421 240 D N 2.699 123.104 120.400 0.009 0.000 2.313 240 D HA 0.187 4.833 4.640 0.011 0.000 0.239 240 D C -0.174 176.131 176.300 0.008 0.000 1.142 240 D CA -0.240 53.784 54.000 0.040 0.000 0.847 240 D CB 0.483 41.295 40.800 0.020 0.000 1.082 240 D HN 0.427 nan 8.370 nan 0.000 0.480 241 L N 3.261 124.509 121.223 0.042 0.000 2.965 241 L HA 0.183 4.530 4.340 0.011 0.000 0.254 241 L C 0.774 177.671 176.870 0.044 0.000 1.220 241 L CA -0.315 54.550 54.840 0.042 0.000 1.023 241 L CB 0.089 42.199 42.059 0.086 0.000 1.355 241 L HN 0.383 nan 8.230 nan 0.000 0.545 242 T N -3.728 110.845 114.554 0.032 0.000 2.882 242 T HA 0.249 4.606 4.350 0.011 0.000 0.287 242 T C 0.712 175.443 174.700 0.051 0.000 0.992 242 T CA -0.502 61.620 62.100 0.037 0.000 1.076 242 T CB 1.339 70.249 68.868 0.070 0.000 0.961 242 T HN 0.171 nan 8.240 nan 0.000 0.490 243 N N 1.776 120.519 118.700 0.073 0.000 2.705 243 N HA -0.164 4.583 4.740 0.011 0.000 0.255 243 N C -0.591 174.929 175.510 0.017 0.000 1.008 243 N CA 0.531 53.628 53.050 0.078 0.000 0.742 243 N CB -0.693 37.860 38.487 0.111 0.000 0.906 243 N HN 0.669 nan 8.380 nan 0.000 0.541 244 Q N 0.421 120.224 119.800 0.005 0.000 2.230 244 Q HA 0.298 4.644 4.340 0.011 0.000 0.248 244 Q C 0.450 176.452 176.000 0.004 0.000 0.915 244 Q CA -0.216 55.589 55.803 0.004 0.000 0.900 244 Q CB 0.975 29.721 28.738 0.014 0.000 1.229 244 Q HN 0.291 nan 8.270 nan 0.000 0.439 245 K N 0.096 120.497 120.400 0.001 0.000 2.138 245 K HA 0.598 4.924 4.320 0.011 0.000 0.251 245 K C 0.149 176.757 176.600 0.012 0.000 1.015 245 K CA 0.167 56.456 56.287 0.003 0.000 0.917 245 K CB 0.612 33.111 32.500 -0.002 0.000 1.021 245 K HN 0.838 nan 8.250 nan 0.000 0.485 246 G N 0.698 109.506 108.800 0.013 0.000 2.428 246 G HA2 -0.095 3.872 3.960 0.011 0.000 0.681 246 G HA3 -0.095 3.872 3.960 0.011 0.000 0.681 246 G C -1.394 173.520 174.900 0.024 0.000 1.340 246 G CA -1.022 44.090 45.100 0.020 0.000 0.915 246 G HN 0.373 nan 8.290 nan 0.000 0.645 247 E N 1.130 121.345 120.200 0.024 0.000 2.376 247 E HA 0.244 4.601 4.350 0.011 0.000 0.266 247 E C 0.291 176.912 176.600 0.034 0.000 1.009 247 E CA 0.467 56.882 56.400 0.025 0.000 0.902 247 E CB 0.497 30.209 29.700 0.020 0.000 0.972 247 E HN 0.558 nan 8.360 nan 0.000 0.439 248 D N 0.431 120.855 120.400 0.039 0.000 2.708 248 D HA -0.200 4.447 4.640 0.011 0.000 0.236 248 D C -0.512 175.837 176.300 0.081 0.000 1.146 248 D CA 1.102 55.134 54.000 0.054 0.000 0.662 248 D CB -1.112 39.707 40.800 0.032 0.000 1.059 248 D HN 0.470 nan 8.370 nan 0.000 0.428 249 A N 0.603 123.471 122.820 0.080 0.000 2.279 249 A HA 0.278 4.605 4.320 0.011 0.000 0.306 249 A C 0.309 177.973 177.584 0.132 0.000 1.300 249 A CA -0.598 51.503 52.037 0.105 0.000 0.925 249 A CB 0.385 19.422 19.000 0.062 0.000 1.152 249 A HN 0.377 nan 8.150 nan 0.000 0.544 250 W N 6.703 128.034 121.300 0.052 0.000 2.322 250 W HA 0.101 4.767 4.660 0.011 0.000 0.328 250 W C -1.868 174.661 176.519 0.017 0.000 1.395 250 W CA -1.501 55.883 57.345 0.064 0.000 1.267 250 W CB 1.005 30.600 29.460 0.225 0.000 1.259 250 W HN 0.619 nan 8.180 nan 0.000 0.560 251 P HA -0.122 nan 4.420 nan 0.000 0.223 251 P C 0.437 177.304 177.300 -0.721 0.000 1.151 251 P CA 1.437 64.140 63.100 -0.661 0.000 0.787 251 P CB 0.317 31.629 31.700 -0.647 0.000 0.788 252 I N 0.045 120.088 120.570 -0.879 0.000 2.692 252 I HA 0.226 4.403 4.170 0.011 0.000 0.285 252 I C -0.089 176.105 176.117 0.128 0.000 1.191 252 I CA -0.246 60.846 61.300 -0.346 0.000 1.128 252 I CB 0.550 38.393 38.000 -0.261 0.000 1.585 252 I HN -0.266 nan 8.210 nan 0.000 0.558 253 T N 1.786 116.417 114.554 0.127 0.000 2.940 253 T HA 0.621 4.978 4.350 0.011 0.000 0.288 253 T C -0.302 174.490 174.700 0.154 0.000 1.033 253 T CA -0.661 61.554 62.100 0.192 0.000 1.033 253 T CB 2.304 71.321 68.868 0.249 0.000 1.079 253 T HN 0.413 nan 8.240 nan 0.000 0.496 254 S N 0.053 115.860 115.700 0.178 0.000 2.558 254 S HA 0.545 5.022 4.470 0.011 0.000 0.277 254 S C -0.480 174.183 174.600 0.105 0.000 1.143 254 S CA -0.653 57.618 58.200 0.119 0.000 0.865 254 S CB 1.811 65.021 63.200 0.016 0.000 1.102 254 S HN 0.777 nan 8.310 nan 0.000 0.454 255 T N 1.089 115.664 114.554 0.035 0.000 2.891 255 T HA 0.777 5.133 4.350 0.011 0.000 0.294 255 T C -0.270 174.214 174.700 -0.360 0.000 1.065 255 T CA 0.131 62.193 62.100 -0.065 0.000 0.936 255 T CB 1.379 70.242 68.868 -0.008 0.000 1.415 255 T HN 0.813 nan 8.240 nan 0.000 0.572 256 T N 0.181 114.400 114.554 -0.559 0.000 2.889 256 T HA 0.631 4.988 4.350 0.011 0.000 0.315 256 T C -1.996 172.286 174.700 -0.697 0.000 1.291 256 T CA -0.617 61.161 62.100 -0.536 0.000 1.028 256 T CB 0.510 69.228 68.868 -0.250 0.000 1.235 256 T HN 0.393 nan 8.240 nan 0.000 0.491 257 F N 2.798 122.706 119.950 -0.071 0.000 2.579 257 F HA 0.750 5.284 4.527 0.012 0.000 0.324 257 F C 0.030 175.681 175.800 -0.248 0.000 1.058 257 F CA -1.206 56.685 58.000 -0.181 0.000 0.944 257 F CB 1.389 40.297 39.000 -0.154 0.000 1.245 257 F HN 0.278 nan 8.300 nan 0.000 0.477 258 I N 3.094 123.412 120.570 -0.421 0.000 2.441 258 I HA 0.443 4.620 4.170 0.011 0.000 0.295 258 I C -0.680 175.211 176.117 -0.376 0.000 0.994 258 I CA -0.748 60.219 61.300 -0.554 0.000 1.144 258 I CB 1.654 38.808 38.000 -1.410 0.000 1.314 258 I HN 0.426 nan 8.210 nan 0.000 0.445 259 L N 6.933 128.119 121.223 -0.061 0.000 2.341 259 L HA 0.658 5.005 4.340 0.011 0.000 0.278 259 L C -0.284 176.668 176.870 0.135 0.000 1.005 259 L CA -0.525 54.331 54.840 0.026 0.000 0.818 259 L CB 1.944 44.006 42.059 0.004 0.000 1.259 259 L HN 0.501 nan 8.230 nan 0.000 0.418 260 I N -2.630 118.062 120.570 0.203 0.000 3.074 260 I HA 0.508 4.685 4.170 0.011 0.000 0.310 260 I C -0.634 175.566 176.117 0.138 0.000 1.153 260 I CA -0.973 60.464 61.300 0.228 0.000 0.993 260 I CB 2.095 40.307 38.000 0.353 0.000 1.237 260 I HN 0.433 nan 8.210 nan 0.000 0.443 261 H N 2.544 121.733 119.070 0.200 0.000 2.652 261 H HA 0.257 4.818 4.556 0.010 0.000 0.349 261 H C 0.069 175.492 175.328 0.157 0.000 1.099 261 H CA -0.025 56.120 56.048 0.162 0.000 1.417 261 H CB 2.073 31.905 29.762 0.116 0.000 1.457 261 H HN 0.605 nan 8.280 nan 0.000 0.568 262 K N 0.797 121.353 120.400 0.260 0.000 2.103 262 K HA -0.084 4.243 4.320 0.011 0.000 0.204 262 K C 0.297 176.977 176.600 0.135 0.000 1.052 262 K CA 0.778 57.172 56.287 0.178 0.000 0.945 262 K CB 0.274 32.873 32.500 0.164 0.000 0.722 262 K HN 0.428 nan 8.250 nan 0.000 0.443 263 D N 1.759 122.246 120.400 0.146 0.000 2.443 263 D HA 0.021 4.668 4.640 0.011 0.000 0.221 263 D C -0.748 175.600 176.300 0.081 0.000 1.097 263 D CA -0.142 53.913 54.000 0.091 0.000 0.865 263 D CB 0.572 41.414 40.800 0.070 0.000 1.034 263 D HN -0.115 nan 8.370 nan 0.000 0.511 264 Q N 2.984 122.826 119.800 0.071 0.000 2.323 264 Q HA 0.090 4.437 4.340 0.011 0.000 0.257 264 Q C 0.859 176.874 176.000 0.026 0.000 1.022 264 Q CA -0.209 55.629 55.803 0.059 0.000 0.919 264 Q CB 1.488 30.263 28.738 0.062 0.000 1.220 264 Q HN 0.448 nan 8.270 nan 0.000 0.427 265 K N 1.319 121.720 120.400 0.001 0.000 2.167 265 K HA -0.023 4.304 4.320 0.011 0.000 0.203 265 K C 0.306 176.908 176.600 0.004 0.000 1.052 265 K CA 1.173 57.456 56.287 -0.007 0.000 0.956 265 K CB 0.294 32.776 32.500 -0.030 0.000 0.735 265 K HN 0.118 nan 8.250 nan 0.000 0.451 266 K N 2.009 122.417 120.400 0.013 0.000 2.459 266 K HA 0.200 4.527 4.320 0.011 0.000 0.218 266 K C -2.115 174.503 176.600 0.029 0.000 1.067 266 K CA -1.940 54.358 56.287 0.019 0.000 1.045 266 K CB 1.248 33.762 32.500 0.023 0.000 1.623 266 K HN -0.021 nan 8.250 nan 0.000 0.509 267 P HA -0.239 nan 4.420 nan 0.000 0.216 267 P C 0.327 177.641 177.300 0.024 0.000 1.150 267 P CA 1.521 64.636 63.100 0.025 0.000 0.843 267 P CB 0.437 32.148 31.700 0.019 0.000 0.787 268 E N 0.194 120.407 120.200 0.021 0.000 2.077 268 E HA -0.198 4.159 4.350 0.011 0.000 0.193 268 E C 2.361 178.978 176.600 0.029 0.000 0.989 268 E CA 1.039 57.451 56.400 0.020 0.000 0.800 268 E CB -1.069 28.639 29.700 0.014 0.000 0.746 268 E HN 0.213 nan 8.360 nan 0.000 0.452 269 Q N 0.400 120.223 119.800 0.038 0.000 2.050 269 Q HA -0.060 4.287 4.340 0.011 0.000 0.202 269 Q C 2.496 178.539 176.000 0.071 0.000 0.980 269 Q CA 1.785 57.623 55.803 0.058 0.000 0.840 269 Q CB -0.955 27.823 28.738 0.067 0.000 0.898 269 Q HN 0.478 nan 8.270 nan 0.000 0.424 270 G N 0.173 109.011 108.800 0.064 0.000 2.440 270 G HA2 -0.265 3.702 3.960 0.011 0.000 0.218 270 G HA3 -0.265 3.702 3.960 0.011 0.000 0.218 270 G C 1.490 176.394 174.900 0.006 0.000 1.154 270 G CA 1.536 46.668 45.100 0.054 0.000 0.767 270 G HN 0.354 nan 8.290 nan 0.000 0.552 271 T N 0.896 115.456 114.554 0.010 0.000 2.746 271 T HA -0.059 4.298 4.350 0.011 0.000 0.267 271 T C 2.228 176.932 174.700 0.007 0.000 1.039 271 T CA 1.368 63.469 62.100 0.002 0.000 1.142 271 T CB -0.103 68.776 68.868 0.018 0.000 0.866 271 T HN 0.226 nan 8.240 nan 0.000 0.444 272 E N 0.708 120.925 120.200 0.029 0.000 2.152 272 E HA -0.023 4.333 4.350 0.011 0.000 0.192 272 E C 2.463 179.091 176.600 0.047 0.000 0.983 272 E CA 0.488 56.918 56.400 0.050 0.000 0.818 272 E CB -0.419 29.314 29.700 0.054 0.000 0.758 272 E HN 0.330 nan 8.360 nan 0.000 0.467 273 V N 1.640 121.584 119.914 0.049 0.000 2.358 273 V HA -0.225 3.901 4.120 0.011 0.000 0.246 273 V C 2.491 178.580 176.094 -0.008 0.000 1.047 273 V CA 1.298 63.647 62.300 0.081 0.000 1.035 273 V CB -0.512 31.424 31.823 0.189 0.000 0.658 273 V HN 0.211 nan 8.190 nan 0.000 0.452 274 L N -0.573 120.528 121.223 -0.203 0.000 2.093 274 L HA -0.165 4.182 4.340 0.011 0.000 0.208 274 L C 2.589 179.252 176.870 -0.345 0.000 1.085 274 L CA 1.552 56.027 54.840 -0.607 0.000 0.755 274 L CB -0.692 40.834 42.059 -0.889 0.000 0.904 274 L HN 0.298 nan 8.230 nan 0.000 0.435 275 K N -0.366 119.980 120.400 -0.090 0.000 2.097 275 K HA -0.198 4.129 4.320 0.011 0.000 0.206 275 K C 2.099 178.693 176.600 -0.011 0.000 1.049 275 K CA 1.420 57.736 56.287 0.049 0.000 0.933 275 K CB -0.253 32.325 32.500 0.130 0.000 0.717 275 K HN 0.122 nan 8.250 nan 0.000 0.442 276 F N 1.095 120.827 119.950 -0.363 0.000 2.102 276 F HA -0.158 4.375 4.527 0.011 0.000 0.298 276 F C 1.745 177.111 175.800 -0.723 0.000 1.105 276 F CA 1.323 58.787 58.000 -0.892 0.000 1.239 276 F CB -0.450 37.940 39.000 -1.017 0.000 0.991 276 F HN -0.147 nan 8.300 nan 0.000 0.474 277 F N 0.747 120.335 119.950 -0.602 0.000 2.234 277 F HA -0.111 4.423 4.527 0.012 0.000 0.299 277 F C 2.408 177.885 175.800 -0.538 0.000 1.087 277 F CA 1.658 59.230 58.000 -0.714 0.000 1.340 277 F CB -1.032 37.778 39.000 -0.317 0.000 1.031 277 F HN 0.031 nan 8.300 nan 0.000 0.500 278 D N -0.885 119.524 120.400 0.016 0.000 2.117 278 D HA -0.255 4.392 4.640 0.011 0.000 0.197 278 D C 2.062 178.394 176.300 0.054 0.000 0.987 278 D CA 1.126 55.270 54.000 0.242 0.000 0.829 278 D CB -0.432 40.585 40.800 0.360 0.000 0.961 278 D HN 0.387 nan 8.370 nan 0.000 0.460 279 W N 1.325 122.473 121.300 -0.252 0.000 2.363 279 W HA -0.136 4.530 4.660 0.010 0.000 0.296 279 W C 2.160 178.392 176.519 -0.478 0.000 1.212 279 W CA 2.364 59.552 57.345 -0.262 0.000 1.260 279 W CB -0.341 29.005 29.460 -0.189 0.000 1.131 279 W HN 0.000 nan 8.180 nan 0.000 0.530 280 A N -0.553 121.857 122.820 -0.684 0.000 1.902 280 A HA -0.194 4.133 4.320 0.011 0.000 0.217 280 A C 1.758 178.771 177.584 -0.951 0.000 1.181 280 A CA 1.632 52.842 52.037 -1.378 0.000 0.623 280 A CB -1.388 16.382 19.000 -2.049 0.000 0.818 280 A HN 0.474 nan 8.150 nan 0.000 0.443 281 Y N 0.292 120.279 120.300 -0.522 0.000 2.200 281 Y HA -0.115 4.441 4.550 0.010 0.000 0.290 281 Y C 2.351 178.067 175.900 -0.306 0.000 1.137 281 Y CA 1.506 59.413 58.100 -0.322 0.000 1.163 281 Y CB -0.479 37.865 38.460 -0.195 0.000 0.988 281 Y HN 0.299 nan 8.280 nan 0.000 0.518 282 K N -0.975 119.335 120.400 -0.151 0.000 2.062 282 K HA -0.074 4.253 4.320 0.011 0.000 0.205 282 K C 1.859 178.278 176.600 -0.301 0.000 1.051 282 K CA 1.883 58.063 56.287 -0.178 0.000 0.941 282 K CB -0.199 32.227 32.500 -0.123 0.000 0.719 282 K HN 0.418 nan 8.250 nan 0.000 0.440 283 T N -4.135 110.070 114.554 -0.580 0.000 2.975 283 T HA 0.119 4.476 4.350 0.011 0.000 0.261 283 T C 1.696 176.011 174.700 -0.642 0.000 0.984 283 T CA 0.119 61.843 62.100 -0.627 0.000 0.911 283 T CB 0.755 69.113 68.868 -0.850 0.000 1.127 283 T HN 0.131 nan 8.240 nan 0.000 0.514 284 G N 0.673 108.995 108.800 -0.798 0.000 2.985 284 G HA2 0.425 4.392 3.960 0.011 0.000 0.209 284 G HA3 0.425 4.392 3.960 0.011 0.000 0.209 284 G C 1.494 176.437 174.900 0.071 0.000 1.165 284 G CA 0.429 45.225 45.100 -0.507 0.000 0.776 284 G HN 0.634 nan 8.290 nan 0.000 0.541 285 A N 1.435 124.249 122.820 -0.011 0.000 1.908 285 A HA -0.094 4.233 4.320 0.011 0.000 0.218 285 A C 2.197 179.854 177.584 0.120 0.000 1.181 285 A CA 2.289 54.386 52.037 0.100 0.000 0.627 285 A CB -0.309 18.709 19.000 0.030 0.000 0.818 285 A HN 0.371 nan 8.150 nan 0.000 0.445 286 K N 0.018 120.461 120.400 0.072 0.000 2.063 286 K HA -0.188 4.138 4.320 0.011 0.000 0.208 286 K C 2.059 178.726 176.600 0.111 0.000 1.048 286 K CA 2.181 58.511 56.287 0.072 0.000 0.928 286 K CB -0.448 32.077 32.500 0.042 0.000 0.713 286 K HN 0.603 nan 8.250 nan 0.000 0.442 287 Q N -0.534 119.369 119.800 0.170 0.000 2.119 287 Q HA -0.026 4.320 4.340 0.011 0.000 0.201 287 Q C 2.110 178.185 176.000 0.124 0.000 0.972 287 Q CA 1.499 57.410 55.803 0.179 0.000 0.847 287 Q CB -0.207 28.709 28.738 0.298 0.000 0.903 287 Q HN 0.478 nan 8.270 nan 0.000 0.433 288 A N 1.283 124.214 122.820 0.186 0.000 1.898 288 A HA -0.215 4.112 4.320 0.011 0.000 0.216 288 A C 1.626 179.316 177.584 0.176 0.000 1.181 288 A CA 1.691 53.796 52.037 0.112 0.000 0.620 288 A CB -0.661 18.461 19.000 0.202 0.000 0.819 288 A HN 0.415 nan 8.150 nan 0.000 0.442 289 N N -0.186 118.599 118.700 0.142 0.000 2.244 289 N HA -0.130 4.616 4.740 0.011 0.000 0.183 289 N C 0.892 176.445 175.510 0.072 0.000 1.016 289 N CA 0.977 54.088 53.050 0.101 0.000 0.866 289 N CB -0.168 38.361 38.487 0.070 0.000 0.980 289 N HN 0.378 nan 8.380 nan 0.000 0.430 290 D N 0.631 121.073 120.400 0.069 0.000 2.178 290 D HA -0.082 4.564 4.640 0.011 0.000 0.201 290 D C 1.239 177.559 176.300 0.033 0.000 0.980 290 D CA 0.781 54.807 54.000 0.043 0.000 0.842 290 D CB -0.004 40.823 40.800 0.044 0.000 0.948 290 D HN 0.132 nan 8.370 nan 0.000 0.472 291 L N 0.710 121.973 121.223 0.067 0.000 2.611 291 L HA 0.055 4.402 4.340 0.011 0.000 0.229 291 L C 0.014 176.873 176.870 -0.018 0.000 1.137 291 L CA 0.486 55.359 54.840 0.056 0.000 0.901 291 L CB -0.589 41.574 42.059 0.174 0.000 1.098 291 L HN -0.023 nan 8.230 nan 0.000 0.456 292 D N -1.513 118.903 120.400 0.026 0.000 2.981 292 D HA -0.273 4.374 4.640 0.011 0.000 0.223 292 D C -0.314 175.971 176.300 -0.025 0.000 1.151 292 D CA 0.669 54.672 54.000 0.004 0.000 0.827 292 D CB -1.364 39.504 40.800 0.113 0.000 1.101 292 D HN 0.256 nan 8.370 nan 0.000 0.426 293 Y N 0.378 120.716 120.300 0.064 0.000 2.342 293 Y HA 0.550 5.106 4.550 0.012 0.000 0.334 293 Y C 0.921 176.882 175.900 0.102 0.000 1.067 293 Y CA -0.509 57.638 58.100 0.078 0.000 1.128 293 Y CB 1.404 39.851 38.460 -0.023 0.000 1.200 293 Y HN 0.047 nan 8.280 nan 0.000 0.464 294 A N 2.041 125.037 122.820 0.294 0.000 2.316 294 A HA 0.621 4.948 4.320 0.011 0.000 0.284 294 A C -0.178 177.517 177.584 0.184 0.000 1.115 294 A CA -0.582 51.576 52.037 0.201 0.000 0.812 294 A CB 0.275 19.391 19.000 0.194 0.000 1.064 294 A HN 0.707 nan 8.150 nan 0.000 0.489 295 S N 0.569 116.347 115.700 0.130 0.000 2.632 295 S HA 0.486 4.963 4.470 0.011 0.000 0.271 295 S C -0.084 174.531 174.600 0.026 0.000 1.260 295 S CA -0.584 57.678 58.200 0.104 0.000 1.010 295 S CB 0.609 63.857 63.200 0.081 0.000 0.965 295 S HN 0.505 nan 8.310 nan 0.000 0.534 296 L N 2.567 123.760 121.223 -0.050 0.000 2.452 296 L HA 0.371 4.718 4.340 0.011 0.000 0.267 296 L C -2.014 174.721 176.870 -0.225 0.000 1.188 296 L CA -1.792 52.910 54.840 -0.231 0.000 0.821 296 L CB -0.946 40.873 42.059 -0.400 0.000 1.102 296 L HN 0.403 nan 8.230 nan 0.000 0.470 297 P HA 0.072 nan 4.420 nan 0.000 0.269 297 P C 0.290 177.456 177.300 -0.224 0.000 1.215 297 P CA -0.264 62.733 63.100 -0.173 0.000 0.780 297 P CB 0.547 32.170 31.700 -0.129 0.000 0.898 298 D N 0.334 120.640 120.400 -0.157 0.000 2.182 298 D HA -0.147 4.499 4.640 0.011 0.000 0.201 298 D C 1.764 177.957 176.300 -0.178 0.000 0.986 298 D CA 1.819 55.717 54.000 -0.170 0.000 0.847 298 D CB -0.197 40.538 40.800 -0.108 0.000 0.942 298 D HN 0.426 nan 8.370 nan 0.000 0.467 299 S N 0.096 115.717 115.700 -0.133 0.000 2.382 299 S HA -0.120 4.356 4.470 0.011 0.000 0.228 299 S C 2.286 176.807 174.600 -0.133 0.000 1.027 299 S CA 0.949 59.092 58.200 -0.094 0.000 0.991 299 S CB -0.655 62.528 63.200 -0.029 0.000 0.823 299 S HN 0.094 nan 8.310 nan 0.000 0.469 300 V N 2.365 122.136 119.914 -0.237 0.000 2.358 300 V HA -0.102 4.025 4.120 0.011 0.000 0.246 300 V C 2.776 178.628 176.094 -0.405 0.000 1.047 300 V CA 1.436 63.549 62.300 -0.312 0.000 1.035 300 V CB -1.032 30.396 31.823 -0.658 0.000 0.658 300 V HN 0.591 nan 8.190 nan 0.000 0.452 301 V N -0.388 119.206 119.914 -0.533 0.000 2.490 301 V HA -0.176 3.951 4.120 0.011 0.000 0.250 301 V C 2.436 178.222 176.094 -0.514 0.000 1.061 301 V CA 2.035 63.880 62.300 -0.759 0.000 1.064 301 V CB -0.505 30.711 31.823 -1.012 0.000 0.670 301 V HN 0.517 nan 8.190 nan 0.000 0.461 302 E N 0.276 120.292 120.200 -0.306 0.000 2.110 302 E HA -0.223 4.134 4.350 0.011 0.000 0.193 302 E C 2.287 178.798 176.600 -0.148 0.000 0.988 302 E CA 1.788 58.076 56.400 -0.187 0.000 0.804 302 E CB -0.382 29.252 29.700 -0.109 0.000 0.745 302 E HN 0.788 nan 8.360 nan 0.000 0.458 303 Q N 0.207 119.947 119.800 -0.100 0.000 2.084 303 Q HA -0.106 4.241 4.340 0.011 0.000 0.202 303 Q C 2.332 178.339 176.000 0.012 0.000 0.978 303 Q CA 1.209 57.029 55.803 0.027 0.000 0.844 303 Q CB 0.051 28.907 28.738 0.198 0.000 0.898 303 Q HN 0.104 nan 8.270 nan 0.000 0.426 304 V N 0.734 120.525 119.914 -0.206 0.000 2.295 304 V HA -0.292 3.834 4.120 0.011 0.000 0.246 304 V C 2.180 177.757 176.094 -0.862 0.000 1.049 304 V CA 1.864 63.856 62.300 -0.512 0.000 1.024 304 V CB -0.485 30.819 31.823 -0.865 0.000 0.648 304 V HN 0.310 nan 8.190 nan 0.000 0.447 305 R N 0.008 120.067 120.500 -0.735 0.000 2.091 305 R HA -0.154 4.193 4.340 0.011 0.000 0.238 305 R C 2.437 178.691 176.300 -0.076 0.000 1.136 305 R CA 1.537 57.374 56.100 -0.438 0.000 0.959 305 R CB -0.626 29.619 30.300 -0.091 0.000 0.856 305 R HN 0.548 nan 8.270 nan 0.000 0.437 306 A N 1.091 123.874 122.820 -0.062 0.000 1.902 306 A HA -0.120 4.207 4.320 0.011 0.000 0.217 306 A C 2.342 179.941 177.584 0.025 0.000 1.181 306 A CA 1.731 53.781 52.037 0.022 0.000 0.623 306 A CB -0.615 18.393 19.000 0.014 0.000 0.818 306 A HN 0.412 nan 8.150 nan 0.000 0.443 307 A N -1.595 121.220 122.820 -0.009 0.000 1.969 307 A HA -0.085 4.241 4.320 0.011 0.000 0.218 307 A C 1.941 179.434 177.584 -0.152 0.000 1.169 307 A CA 1.261 53.299 52.037 0.001 0.000 0.635 307 A CB -0.716 18.439 19.000 0.258 0.000 0.810 307 A HN 0.712 nan 8.150 nan 0.000 0.445 308 W N 0.672 121.794 121.300 -0.297 0.000 2.338 308 W HA -0.101 4.563 4.660 0.008 0.000 0.304 308 W C 2.147 178.568 176.519 -0.162 0.000 1.212 308 W CA 1.314 58.422 57.345 -0.396 0.000 1.264 308 W CB -0.816 28.351 29.460 -0.488 0.000 1.142 308 W HN 0.367 nan 8.180 nan 0.000 0.512 309 K N -0.839 119.711 120.400 0.249 0.000 2.063 309 K HA -0.141 4.186 4.320 0.011 0.000 0.208 309 K C 1.842 178.492 176.600 0.083 0.000 1.048 309 K CA 2.175 58.581 56.287 0.198 0.000 0.928 309 K CB -0.550 32.061 32.500 0.185 0.000 0.713 309 K HN 0.036 nan 8.250 nan 0.000 0.442 310 T N 0.828 115.407 114.554 0.041 0.000 2.942 310 T HA 0.007 4.364 4.350 0.011 0.000 0.265 310 T C 1.441 176.135 174.700 -0.009 0.000 1.062 310 T CA 0.831 62.942 62.100 0.018 0.000 1.139 310 T CB -0.013 68.867 68.868 0.021 0.000 0.883 310 T HN 0.232 nan 8.240 nan 0.000 0.468 311 N N 0.439 119.092 118.700 -0.079 0.000 2.415 311 N HA 0.108 4.854 4.740 0.011 0.000 0.174 311 N C -0.083 175.381 175.510 -0.078 0.000 1.048 311 N CA 0.379 53.366 53.050 -0.106 0.000 0.895 311 N CB 0.595 38.919 38.487 -0.272 0.000 1.036 311 N HN 0.277 nan 8.380 nan 0.000 0.449 312 I N 2.261 122.780 120.570 -0.087 0.000 2.304 312 I HA 0.303 4.480 4.170 0.011 0.000 0.291 312 I C 0.010 176.130 176.117 0.006 0.000 1.018 312 I CA 0.006 61.282 61.300 -0.039 0.000 1.260 312 I CB 0.683 38.629 38.000 -0.091 0.000 1.390 312 I HN -0.154 nan 8.210 nan 0.000 0.475 313 K N 3.628 124.043 120.400 0.025 0.000 2.495 313 K HA 0.418 4.745 4.320 0.011 0.000 0.268 313 K C -1.018 175.601 176.600 0.033 0.000 1.008 313 K CA -0.930 55.374 56.287 0.029 0.000 0.882 313 K CB 2.046 34.564 32.500 0.029 0.000 1.443 313 K HN 0.548 nan 8.250 nan 0.000 0.447 314 D N -0.777 119.639 120.400 0.027 0.000 2.466 314 D HA 0.026 4.672 4.640 0.011 0.000 0.262 314 D C 0.828 177.142 176.300 0.023 0.000 1.177 314 D CA -0.560 53.455 54.000 0.025 0.000 1.035 314 D CB 0.704 41.516 40.800 0.019 0.000 1.105 314 D HN 0.412 nan 8.370 nan 0.000 0.551 315 S N -1.076 114.635 115.700 0.019 0.000 2.493 315 S HA -0.142 4.335 4.470 0.011 0.000 0.243 315 S C 1.273 175.883 174.600 0.016 0.000 0.991 315 S CA 0.710 58.921 58.200 0.017 0.000 0.957 315 S CB -0.578 62.629 63.200 0.012 0.000 0.756 315 S HN 0.355 nan 8.310 nan 0.000 0.521 316 S N 0.177 115.886 115.700 0.015 0.000 2.557 316 S HA 0.501 4.978 4.470 0.011 0.000 0.223 316 S C 1.360 175.969 174.600 0.015 0.000 0.969 316 S CA 0.170 58.378 58.200 0.014 0.000 0.927 316 S CB 0.198 63.404 63.200 0.011 0.000 0.806 316 S HN 1.015 nan 8.310 nan 0.000 0.489 317 G N 1.988 110.799 108.800 0.019 0.000 2.179 317 G HA2 -0.259 3.708 3.960 0.011 0.000 0.260 317 G HA3 -0.259 3.708 3.960 0.011 0.000 0.260 317 G C 0.089 175.000 174.900 0.019 0.000 0.977 317 G CA 0.040 45.152 45.100 0.020 0.000 0.641 317 G HN 0.411 nan 8.290 nan 0.000 0.533 318 K N 1.253 121.664 120.400 0.018 0.000 2.276 318 K HA 0.411 4.738 4.320 0.011 0.000 0.283 318 K C -2.400 174.213 176.600 0.020 0.000 1.044 318 K CA -1.866 54.431 56.287 0.016 0.000 0.944 318 K CB 0.999 33.506 32.500 0.012 0.000 1.012 318 K HN 0.036 nan 8.250 nan 0.000 0.472 319 P HA 0.022 nan 4.420 nan 0.000 0.268 319 P C 0.090 177.411 177.300 0.035 0.000 1.205 319 P CA 0.096 63.216 63.100 0.034 0.000 0.771 319 P CB 0.527 32.251 31.700 0.039 0.000 0.858 320 L N 1.125 122.375 121.223 0.046 0.000 2.640 320 L HA 0.249 4.596 4.340 0.011 0.000 0.230 320 L C 0.261 177.188 176.870 0.096 0.000 1.123 320 L CA 0.233 55.099 54.840 0.043 0.000 0.900 320 L CB -0.213 41.857 42.059 0.018 0.000 1.146 320 L HN 0.451 nan 8.230 nan 0.000 0.484 321 Y N 0.000 120.282 120.300 -0.030 0.000 2.660 321 Y HA 0.000 4.556 4.550 0.009 0.000 0.201 321 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 321 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 321 Y HN 0.000 nan 8.280 nan 0.000 0.758