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 1tya_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDLLAELQWR GLVNQTTDED GLRKLLNEER VTLYCGFDPT ADSLHIGHLA DATA SEQUENCE AILTMRRFQQ AGHRPIALVG GATGLIGDPS GKKSERTLNA KETVEAWSAR DATA SEQUENCE IKEQLGRFLD FEADGNPAKI KNNYDWIGPL DVITFLRDVG KHFSVNYMMA DATA SEQUENCE KESVQSRIET GISFTEFSYM MLQAYDFLRL YETEGCRLQI GGSDQWGNIT DATA SEQUENCE AGLELIRKTK GXXRAFGLTI PLVTKADGTK FGKTESGTIW LDKEKTSPYE DATA SEQUENCE FYQFWINTDD RDVIRYLKYF TFLSKEEIEA LEQELREAPE KRAAQKTLAE DATA SEQUENCE EVTKLVHGEE ALRQAIRIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 D N 0.191 120.579 120.400 -0.020 0.000 2.183 2 D HA 0.120 5.025 4.640 0.443 0.000 0.205 2 D C 1.792 178.068 176.300 -0.040 0.000 0.962 2 D CA 1.701 55.684 54.000 -0.028 0.000 0.849 2 D CB 0.385 41.168 40.800 -0.029 0.000 0.978 2 D HN 0.460 nan 8.370 nan 0.000 0.488 3 L N 0.372 121.565 121.223 -0.050 0.000 1.989 3 L HA -0.089 4.517 4.340 0.443 0.000 0.211 3 L C 2.016 178.799 176.870 -0.145 0.000 1.071 3 L CA 1.568 56.343 54.840 -0.108 0.000 0.749 3 L CB -0.983 40.998 42.059 -0.131 0.000 0.890 3 L HN 0.188 nan 8.230 nan 0.000 0.431 4 L N -0.228 120.924 121.223 -0.118 0.000 2.083 4 L HA -0.093 4.513 4.340 0.443 0.000 0.209 4 L C 2.444 179.286 176.870 -0.047 0.000 1.083 4 L CA 1.993 56.775 54.840 -0.095 0.000 0.752 4 L CB -0.952 41.070 42.059 -0.061 0.000 0.899 4 L HN 0.353 nan 8.230 nan 0.000 0.433 5 A N -1.247 121.559 122.820 -0.024 0.000 2.014 5 A HA -0.196 4.390 4.320 0.443 0.000 0.218 5 A C 2.294 179.913 177.584 0.059 0.000 1.163 5 A CA 1.409 53.454 52.037 0.012 0.000 0.652 5 A CB -0.519 18.481 19.000 0.001 0.000 0.808 5 A HN 0.604 nan 8.150 nan 0.000 0.449 6 E N 0.072 120.293 120.200 0.036 0.000 2.076 6 E HA -0.094 4.522 4.350 0.443 0.000 0.190 6 E C 1.855 178.530 176.600 0.125 0.000 0.979 6 E CA 0.669 57.134 56.400 0.108 0.000 0.807 6 E CB -0.210 29.518 29.700 0.047 0.000 0.761 6 E HN 0.590 nan 8.360 nan 0.000 0.454 7 L N 0.617 121.837 121.223 -0.004 0.000 2.012 7 L HA -0.231 4.375 4.340 0.443 0.000 0.210 7 L C 2.872 179.722 176.870 -0.033 0.000 1.073 7 L CA 1.551 56.355 54.840 -0.059 0.000 0.748 7 L CB -0.533 41.450 42.059 -0.128 0.000 0.891 7 L HN 0.250 nan 8.230 nan 0.000 0.431 8 Q N -0.446 119.355 119.800 0.003 0.000 2.014 8 Q HA -0.285 4.321 4.340 0.443 0.000 0.207 8 Q C 1.909 177.932 176.000 0.037 0.000 0.993 8 Q CA 2.458 58.268 55.803 0.012 0.000 0.850 8 Q CB -0.529 28.226 28.738 0.029 0.000 0.916 8 Q HN 0.482 nan 8.270 nan 0.000 0.417 9 W N 0.871 122.142 121.300 -0.048 0.000 2.321 9 W HA -0.231 4.695 4.660 0.444 0.000 0.306 9 W C 1.838 178.341 176.519 -0.027 0.000 1.217 9 W CA 2.045 59.368 57.345 -0.037 0.000 1.257 9 W CB -0.171 29.265 29.460 -0.040 0.000 1.145 9 W HN 0.054 nan 8.180 nan 0.000 0.509 10 R N -0.447 119.865 120.500 -0.313 0.000 2.148 10 R HA 0.053 4.659 4.340 0.443 0.000 0.227 10 R C 1.546 177.708 176.300 -0.230 0.000 1.103 10 R CA 1.172 57.009 56.100 -0.438 0.000 0.983 10 R CB -0.730 29.471 30.300 -0.166 0.000 0.874 10 R HN 0.327 nan 8.270 nan 0.000 0.451 11 G N 0.553 109.256 108.800 -0.162 0.000 2.165 11 G HA2 -0.204 4.022 3.960 0.443 0.000 0.226 11 G HA3 -0.204 4.022 3.960 0.443 0.000 0.226 11 G C 0.308 175.083 174.900 -0.209 0.000 1.035 11 G CA -0.267 44.784 45.100 -0.081 0.000 0.744 11 G HN 0.246 nan 8.290 nan 0.000 0.501 12 L N -0.497 120.578 121.223 -0.247 0.000 2.607 12 L HA 0.263 4.869 4.340 0.443 0.000 0.228 12 L C 0.590 177.349 176.870 -0.186 0.000 1.123 12 L CA 0.080 54.727 54.840 -0.322 0.000 0.890 12 L CB 0.681 42.561 42.059 -0.297 0.000 1.103 12 L HN 0.157 nan 8.230 nan 0.000 0.468 13 V N -0.131 119.708 119.914 -0.126 0.000 2.313 13 V HA 0.176 4.562 4.120 0.443 0.000 0.278 13 V C 0.502 176.546 176.094 -0.083 0.000 1.017 13 V CA -0.393 61.866 62.300 -0.069 0.000 0.823 13 V CB 1.202 33.003 31.823 -0.037 0.000 1.010 13 V HN 0.146 nan 8.190 nan 0.000 0.443 14 N N 4.105 122.752 118.700 -0.089 0.000 2.258 14 N HA 0.066 5.072 4.740 0.443 0.000 0.183 14 N C 0.533 175.952 175.510 -0.152 0.000 1.029 14 N CA 1.116 54.096 53.050 -0.116 0.000 0.857 14 N CB 0.478 38.895 38.487 -0.117 0.000 1.008 14 N HN 0.790 nan 8.380 nan 0.000 0.433 15 Q N -1.518 118.188 119.800 -0.157 0.000 2.462 15 Q HA 0.417 5.023 4.340 0.443 0.000 0.285 15 Q C -1.679 174.330 176.000 0.015 0.000 1.035 15 Q CA -0.761 54.891 55.803 -0.252 0.000 0.799 15 Q CB 2.482 30.736 28.738 -0.806 0.000 1.452 15 Q HN 0.048 nan 8.270 nan 0.000 0.404 16 T N -0.754 113.860 114.554 0.101 0.000 2.993 16 T HA 0.239 4.855 4.350 0.443 0.000 0.312 16 T C 0.752 175.730 174.700 0.463 0.000 1.115 16 T CA 0.005 62.294 62.100 0.316 0.000 1.027 16 T CB 1.322 70.287 68.868 0.161 0.000 1.116 16 T HN 0.768 nan 8.240 nan 0.000 0.464 17 T N 0.905 115.788 114.554 0.550 0.000 2.788 17 T HA 0.053 4.669 4.350 0.443 0.000 0.268 17 T C 0.457 175.365 174.700 0.347 0.000 1.044 17 T CA 1.462 63.836 62.100 0.456 0.000 1.139 17 T CB -0.138 68.870 68.868 0.234 0.000 0.867 17 T HN 0.624 nan 8.240 nan 0.000 0.454 18 D N -0.351 120.264 120.400 0.358 0.000 2.296 18 D HA 0.145 5.051 4.640 0.443 0.000 0.224 18 D C 0.334 176.739 176.300 0.175 0.000 1.324 18 D CA -0.467 53.707 54.000 0.289 0.000 0.940 18 D CB 0.826 41.852 40.800 0.376 0.000 1.492 18 D HN 0.128 nan 8.370 nan 0.000 0.531 19 E N 2.264 122.524 120.200 0.099 0.000 2.072 19 E HA -0.187 4.429 4.350 0.443 0.000 0.191 19 E C 1.462 178.045 176.600 -0.029 0.000 0.985 19 E CA 1.833 58.244 56.400 0.019 0.000 0.801 19 E CB 0.246 29.963 29.700 0.027 0.000 0.750 19 E HN 0.691 nan 8.360 nan 0.000 0.452 20 D N -0.440 119.964 120.400 0.007 0.000 2.144 20 D HA -0.071 4.835 4.640 0.443 0.000 0.200 20 D C 1.989 178.271 176.300 -0.031 0.000 0.978 20 D CA 1.252 55.250 54.000 -0.004 0.000 0.833 20 D CB -1.043 39.772 40.800 0.025 0.000 0.961 20 D HN 0.337 nan 8.370 nan 0.000 0.470 21 G N 0.050 108.851 108.800 0.002 0.000 2.421 21 G HA2 0.023 4.249 3.960 0.443 0.000 0.216 21 G HA3 0.023 4.249 3.960 0.443 0.000 0.216 21 G C 1.712 176.331 174.900 -0.468 0.000 1.171 21 G CA 1.196 46.311 45.100 0.026 0.000 0.775 21 G HN 0.515 nan 8.290 nan 0.000 0.543 22 L N 0.855 121.539 121.223 -0.897 0.000 2.056 22 L HA 0.120 4.726 4.340 0.443 0.000 0.207 22 L C 2.729 179.353 176.870 -0.409 0.000 1.078 22 L CA 2.215 56.417 54.840 -1.064 0.000 0.749 22 L CB -0.668 40.940 42.059 -0.752 0.000 0.901 22 L HN 0.306 nan 8.230 nan 0.000 0.433 23 R N -0.047 120.313 120.500 -0.233 0.000 2.083 23 R HA -0.254 4.352 4.340 0.443 0.000 0.237 23 R C 2.426 178.677 176.300 -0.081 0.000 1.137 23 R CA 2.061 58.094 56.100 -0.111 0.000 0.951 23 R CB -0.395 29.866 30.300 -0.064 0.000 0.851 23 R HN 0.421 nan 8.270 nan 0.000 0.434 24 K N 0.293 120.645 120.400 -0.079 0.000 2.015 24 K HA -0.228 4.358 4.320 0.443 0.000 0.216 24 K C 2.146 178.738 176.600 -0.014 0.000 1.052 24 K CA 2.042 58.312 56.287 -0.029 0.000 0.937 24 K CB -0.394 32.103 32.500 -0.005 0.000 0.719 24 K HN 0.247 nan 8.250 nan 0.000 0.446 25 L N 1.279 122.478 121.223 -0.041 0.000 2.042 25 L HA -0.146 4.460 4.340 0.443 0.000 0.210 25 L C 2.026 178.914 176.870 0.031 0.000 1.076 25 L CA 1.547 56.394 54.840 0.012 0.000 0.749 25 L CB -0.347 41.728 42.059 0.027 0.000 0.893 25 L HN 0.305 nan 8.230 nan 0.000 0.432 26 L N -0.331 120.883 121.223 -0.015 0.000 2.042 26 L HA -0.265 4.341 4.340 0.443 0.000 0.210 26 L C 2.232 179.199 176.870 0.162 0.000 1.076 26 L CA 2.078 56.944 54.840 0.043 0.000 0.749 26 L CB -0.848 41.201 42.059 -0.016 0.000 0.893 26 L HN 0.496 nan 8.230 nan 0.000 0.432 27 N N -0.568 118.182 118.700 0.083 0.000 2.331 27 N HA -0.144 4.862 4.740 0.443 0.000 0.180 27 N C 1.388 176.939 175.510 0.068 0.000 1.019 27 N CA 0.767 53.859 53.050 0.070 0.000 0.881 27 N CB 0.132 38.639 38.487 0.032 0.000 0.972 27 N HN 0.468 nan 8.380 nan 0.000 0.435 28 E N 0.113 120.354 120.200 0.069 0.000 2.364 28 E HA 0.119 4.735 4.350 0.443 0.000 0.196 28 E C -0.100 176.544 176.600 0.073 0.000 0.990 28 E CA 0.457 56.893 56.400 0.060 0.000 0.886 28 E CB 0.566 30.297 29.700 0.052 0.000 0.866 28 E HN 0.318 nan 8.360 nan 0.000 0.493 29 E N -1.073 119.193 120.200 0.110 0.000 2.449 29 E HA 0.506 5.122 4.350 0.443 0.000 0.278 29 E C -0.670 176.044 176.600 0.190 0.000 0.992 29 E CA -0.722 55.746 56.400 0.114 0.000 0.807 29 E CB 1.317 31.076 29.700 0.098 0.000 1.350 29 E HN -0.037 nan 8.360 nan 0.000 0.462 30 R N 0.696 121.283 120.500 0.144 0.000 2.248 30 R HA 0.441 5.047 4.340 0.443 0.000 0.328 30 R C -0.382 176.066 176.300 0.246 0.000 1.067 30 R CA -0.345 55.873 56.100 0.197 0.000 0.924 30 R CB -0.156 30.194 30.300 0.083 0.000 1.013 30 R HN 0.255 nan 8.270 nan 0.000 0.454 31 V N 2.846 123.014 119.914 0.425 0.000 2.465 31 V HA 0.341 4.727 4.120 0.443 0.000 0.279 31 V C 0.619 176.792 176.094 0.132 0.000 1.045 31 V CA -0.498 61.901 62.300 0.166 0.000 0.938 31 V CB 1.926 33.718 31.823 -0.052 0.000 0.986 31 V HN 0.924 nan 8.190 nan 0.000 0.467 32 T N 7.278 121.878 114.554 0.076 0.000 2.771 32 T HA 0.607 5.222 4.350 0.443 0.000 0.291 32 T C -0.267 174.454 174.700 0.036 0.000 0.954 32 T CA -0.089 62.046 62.100 0.058 0.000 1.045 32 T CB 0.357 69.249 68.868 0.039 0.000 0.917 32 T HN 0.611 nan 8.240 nan 0.000 0.484 33 L N 2.149 123.370 121.223 -0.003 0.000 2.350 33 L HA 0.977 5.583 4.340 0.443 0.000 0.260 33 L C -1.122 175.757 176.870 0.014 0.000 1.015 33 L CA -1.483 53.309 54.840 -0.080 0.000 0.821 33 L CB 1.831 43.686 42.059 -0.339 0.000 1.370 33 L HN 0.639 nan 8.230 nan 0.000 0.416 34 Y N 0.389 120.578 120.300 -0.185 0.000 2.615 34 Y HA 0.824 5.639 4.550 0.441 0.000 0.341 34 Y C -1.354 174.447 175.900 -0.165 0.000 1.089 34 Y CA -1.581 56.447 58.100 -0.120 0.000 1.049 34 Y CB 1.543 39.961 38.460 -0.070 0.000 1.296 34 Y HN 1.029 nan 8.280 nan 0.000 0.470 35 C N 2.256 121.425 119.300 -0.217 0.000 2.783 35 C HA 0.922 5.648 4.460 0.443 0.000 0.312 35 C C 0.178 174.961 174.990 -0.345 0.000 1.182 35 C CA 0.126 58.856 59.018 -0.479 0.000 1.432 35 C CB 0.754 28.286 27.740 -0.346 0.000 1.933 35 C HN 1.345 nan 8.230 nan 0.000 0.473 36 G N 3.158 111.671 108.800 -0.479 0.000 2.371 36 G HA2 0.768 4.994 3.960 0.443 0.000 0.326 36 G HA3 0.768 4.994 3.960 0.443 0.000 0.326 36 G C -1.419 173.193 174.900 -0.479 0.000 1.127 36 G CA -0.213 44.780 45.100 -0.179 0.000 0.885 36 G HN 0.619 nan 8.290 nan 0.000 0.477 37 F N 0.536 120.565 119.950 0.131 0.000 2.617 37 F HA 0.311 5.105 4.527 0.445 0.000 0.325 37 F C -0.745 175.122 175.800 0.112 0.000 1.179 37 F CA -1.079 56.984 58.000 0.106 0.000 0.965 37 F CB 2.490 41.513 39.000 0.037 0.000 1.232 37 F HN 0.195 nan 8.300 nan 0.000 0.461 38 D N 4.249 124.818 120.400 0.281 0.000 2.193 38 D HA 0.357 5.263 4.640 0.443 0.000 0.244 38 D C -2.515 173.919 176.300 0.224 0.000 1.064 38 D CA -1.861 52.284 54.000 0.242 0.000 0.845 38 D CB 1.669 42.610 40.800 0.236 0.000 1.148 38 D HN 0.112 nan 8.370 nan 0.000 0.464 39 P HA 0.141 nan 4.420 nan 0.000 0.274 39 P C 0.431 177.940 177.300 0.349 0.000 1.291 39 P CA -0.211 63.048 63.100 0.264 0.000 0.815 39 P CB 0.351 32.257 31.700 0.342 0.000 0.897 40 T N 0.076 114.741 114.554 0.184 0.000 3.043 40 T HA 0.647 5.263 4.350 0.443 0.000 0.272 40 T C 0.321 174.904 174.700 -0.196 0.000 0.990 40 T CA -0.014 62.191 62.100 0.175 0.000 0.897 40 T CB 0.138 69.115 68.868 0.183 0.000 1.111 40 T HN 0.385 nan 8.240 nan 0.000 0.529 41 A N 1.500 123.903 122.820 -0.695 0.000 2.536 41 A HA 0.575 5.161 4.320 0.443 0.000 0.293 41 A C -0.645 175.977 177.584 -1.603 0.000 1.119 41 A CA -0.051 51.202 52.037 -1.305 0.000 0.654 41 A CB 0.314 19.058 19.000 -0.427 0.000 1.291 41 A HN 0.166 nan 8.150 nan 0.000 0.439 42 D N 0.009 119.527 120.400 -1.470 0.000 2.319 42 D HA 0.287 5.193 4.640 0.443 0.000 0.230 42 D C 0.261 176.311 176.300 -0.416 0.000 1.094 42 D CA 0.838 54.312 54.000 -0.877 0.000 0.856 42 D CB 0.439 40.977 40.800 -0.437 0.000 0.915 42 D HN 0.594 nan 8.370 nan 0.000 0.517 43 S N -0.752 114.721 115.700 -0.378 0.000 2.537 43 S HA 0.449 5.185 4.470 0.443 0.000 0.271 43 S C -0.760 173.907 174.600 0.112 0.000 1.148 43 S CA -0.905 57.225 58.200 -0.117 0.000 0.868 43 S CB 0.766 63.873 63.200 -0.154 0.000 1.115 43 S HN 0.112 nan 8.310 nan 0.000 0.461 44 L N 3.068 124.317 121.223 0.043 0.000 2.482 44 L HA 0.545 5.151 4.340 0.443 0.000 0.242 44 L C 0.294 177.334 176.870 0.284 0.000 1.210 44 L CA -0.398 54.363 54.840 -0.133 0.000 0.819 44 L CB 0.431 42.288 42.059 -0.336 0.000 1.203 44 L HN 0.969 nan 8.230 nan 0.000 0.495 45 H N -2.366 116.990 119.070 0.476 0.000 2.943 45 H HA 0.283 5.104 4.556 0.442 0.000 0.323 45 H C 0.419 175.857 175.328 0.184 0.000 1.296 45 H CA -0.848 55.306 56.048 0.177 0.000 1.155 45 H CB 0.459 30.041 29.762 -0.300 0.000 1.882 45 H HN 0.481 nan 8.280 nan 0.000 0.553 46 I N -1.648 119.062 120.570 0.233 0.000 3.010 46 I HA 0.097 4.533 4.170 0.443 0.000 0.271 46 I C 1.561 177.883 176.117 0.342 0.000 1.293 46 I CA 1.349 62.785 61.300 0.227 0.000 1.452 46 I CB -0.552 37.432 38.000 -0.026 0.000 1.082 46 I HN 0.696 nan 8.210 nan 0.000 0.484 47 G N 0.774 109.806 108.800 0.387 0.000 2.448 47 G HA2 -0.142 4.084 3.960 0.443 0.000 0.218 47 G HA3 -0.142 4.084 3.960 0.443 0.000 0.218 47 G C 1.435 176.285 174.900 -0.084 0.000 1.135 47 G CA 0.513 45.745 45.100 0.220 0.000 0.784 47 G HN 0.586 nan 8.290 nan 0.000 0.543 48 H N -0.534 118.550 119.070 0.023 0.000 2.595 48 H HA 0.259 5.081 4.556 0.442 0.000 0.265 48 H C 2.428 177.823 175.328 0.113 0.000 0.953 48 H CA -0.234 55.859 56.048 0.075 0.000 1.197 48 H CB 0.355 30.114 29.762 -0.004 0.000 1.438 48 H HN 0.231 nan 8.280 nan 0.000 0.531 49 L N 0.787 122.151 121.223 0.235 0.000 2.012 49 L HA -0.181 4.425 4.340 0.443 0.000 0.210 49 L C 2.782 179.801 176.870 0.247 0.000 1.073 49 L CA 1.123 56.083 54.840 0.199 0.000 0.748 49 L CB -0.348 41.892 42.059 0.301 0.000 0.891 49 L HN 0.227 nan 8.230 nan 0.000 0.431 50 A N -0.272 122.725 122.820 0.295 0.000 1.883 50 A HA -0.255 4.331 4.320 0.443 0.000 0.217 50 A C 2.461 180.058 177.584 0.021 0.000 1.186 50 A CA 1.976 54.043 52.037 0.050 0.000 0.624 50 A CB -0.777 18.156 19.000 -0.113 0.000 0.822 50 A HN 0.483 nan 8.150 nan 0.000 0.444 51 A N -0.061 122.808 122.820 0.081 0.000 1.877 51 A HA -0.077 4.509 4.320 0.443 0.000 0.216 51 A C 2.149 179.839 177.584 0.178 0.000 1.186 51 A CA 1.508 53.605 52.037 0.099 0.000 0.620 51 A CB -0.648 18.412 19.000 0.099 0.000 0.822 51 A HN 0.504 nan 8.150 nan 0.000 0.443 52 I N -0.217 120.477 120.570 0.207 0.000 2.099 52 I HA -0.298 4.138 4.170 0.443 0.000 0.239 52 I C 2.372 178.551 176.117 0.102 0.000 1.066 52 I CA 1.538 62.895 61.300 0.095 0.000 1.324 52 I CB -0.480 37.356 38.000 -0.273 0.000 1.037 52 I HN 0.287 nan 8.210 nan 0.000 0.401 53 L N -0.085 121.203 121.223 0.109 0.000 2.201 53 L HA -0.148 4.458 4.340 0.443 0.000 0.212 53 L C 2.544 179.551 176.870 0.229 0.000 1.105 53 L CA 1.175 56.160 54.840 0.242 0.000 0.775 53 L CB -0.937 41.278 42.059 0.260 0.000 0.913 53 L HN 0.285 nan 8.230 nan 0.000 0.440 54 T N -0.434 114.207 114.554 0.144 0.000 2.821 54 T HA -0.137 4.479 4.350 0.443 0.000 0.267 54 T C 2.010 176.909 174.700 0.331 0.000 1.046 54 T CA 1.113 63.315 62.100 0.169 0.000 1.139 54 T CB -0.090 68.854 68.868 0.126 0.000 0.871 54 T HN 0.214 nan 8.240 nan 0.000 0.454 55 M N 0.640 120.400 119.600 0.268 0.000 2.080 55 M HA -0.120 4.626 4.480 0.443 0.000 0.260 55 M C 2.597 179.073 176.300 0.293 0.000 1.068 55 M CA 1.587 57.040 55.300 0.254 0.000 1.109 55 M CB -0.482 32.234 32.600 0.193 0.000 1.342 55 M HN 0.128 nan 8.290 nan 0.000 0.405 56 R N 0.431 121.102 120.500 0.284 0.000 2.096 56 R HA -0.177 4.429 4.340 0.443 0.000 0.240 56 R C 2.232 178.722 176.300 0.318 0.000 1.139 56 R CA 1.854 58.122 56.100 0.280 0.000 0.952 56 R CB -0.093 30.417 30.300 0.350 0.000 0.854 56 R HN 0.348 nan 8.270 nan 0.000 0.436 57 R N -0.922 119.810 120.500 0.388 0.000 2.081 57 R HA -0.133 4.472 4.340 0.443 0.000 0.235 57 R C 2.253 178.680 176.300 0.210 0.000 1.131 57 R CA 1.628 57.908 56.100 0.300 0.000 0.960 57 R CB -0.422 29.949 30.300 0.118 0.000 0.856 57 R HN 0.234 nan 8.270 nan 0.000 0.436 58 F N 1.352 121.397 119.950 0.158 0.000 2.186 58 F HA -0.163 4.631 4.527 0.444 0.000 0.299 58 F C 2.847 178.763 175.800 0.193 0.000 1.090 58 F CA 1.348 59.459 58.000 0.184 0.000 1.307 58 F CB -0.348 38.726 39.000 0.124 0.000 1.019 58 F HN 0.063 nan 8.300 nan 0.000 0.489 59 Q N 0.185 120.168 119.800 0.306 0.000 2.050 59 Q HA -0.256 4.350 4.340 0.443 0.000 0.202 59 Q C 2.175 178.235 176.000 0.100 0.000 0.980 59 Q CA 1.750 57.653 55.803 0.168 0.000 0.840 59 Q CB -0.157 28.640 28.738 0.098 0.000 0.898 59 Q HN 0.486 nan 8.270 nan 0.000 0.424 60 Q N -0.777 119.086 119.800 0.106 0.000 2.181 60 Q HA -0.136 4.470 4.340 0.443 0.000 0.205 60 Q C 1.472 177.495 176.000 0.039 0.000 0.980 60 Q CA 1.159 57.002 55.803 0.067 0.000 0.862 60 Q CB -0.049 28.754 28.738 0.108 0.000 0.905 60 Q HN 0.363 nan 8.270 nan 0.000 0.429 61 A N -0.081 122.767 122.820 0.047 0.000 2.302 61 A HA 0.367 4.953 4.320 0.443 0.000 0.219 61 A C 1.257 178.730 177.584 -0.185 0.000 1.243 61 A CA 0.593 52.626 52.037 -0.008 0.000 0.856 61 A CB -0.167 18.869 19.000 0.060 0.000 0.893 61 A HN 0.423 nan 8.150 nan 0.000 0.491 62 G N -0.662 108.037 108.800 -0.168 0.000 2.132 62 G HA2 -0.193 4.033 3.960 0.443 0.000 0.228 62 G HA3 -0.193 4.033 3.960 0.443 0.000 0.228 62 G C -0.039 174.659 174.900 -0.336 0.000 1.000 62 G CA 0.207 45.163 45.100 -0.239 0.000 0.693 62 G HN 0.671 nan 8.290 nan 0.000 0.515 63 H N -0.612 118.521 119.070 0.105 0.000 2.525 63 H HA 0.537 5.359 4.556 0.444 0.000 0.340 63 H C 0.485 175.863 175.328 0.082 0.000 1.168 63 H CA -0.585 55.534 56.048 0.117 0.000 1.247 63 H CB 1.217 31.108 29.762 0.214 0.000 1.568 63 H HN 0.231 nan 8.280 nan 0.000 0.536 64 R N 2.824 123.445 120.500 0.202 0.000 2.204 64 R HA 0.233 4.838 4.340 0.443 0.000 0.341 64 R C -2.657 173.688 176.300 0.077 0.000 1.035 64 R CA -1.637 54.523 56.100 0.100 0.000 0.887 64 R CB 0.569 30.911 30.300 0.070 0.000 1.114 64 R HN 0.387 nan 8.270 nan 0.000 0.473 65 P HA 0.265 nan 4.420 nan 0.000 0.294 65 P C -0.762 176.572 177.300 0.057 0.000 1.294 65 P CA -0.334 62.797 63.100 0.052 0.000 0.827 65 P CB 1.558 33.294 31.700 0.060 0.000 0.992 66 I N 2.219 122.856 120.570 0.112 0.000 2.418 66 I HA 0.487 4.923 4.170 0.443 0.000 0.287 66 I C 0.117 176.381 176.117 0.245 0.000 1.008 66 I CA -0.888 60.508 61.300 0.159 0.000 1.104 66 I CB 1.881 39.971 38.000 0.150 0.000 1.264 66 I HN 0.310 nan 8.210 nan 0.000 0.438 67 A N 7.353 130.333 122.820 0.266 0.000 2.260 67 A HA 0.657 5.243 4.320 0.443 0.000 0.314 67 A C -0.898 176.908 177.584 0.369 0.000 1.257 67 A CA -0.425 51.840 52.037 0.380 0.000 0.871 67 A CB 0.802 19.993 19.000 0.319 0.000 1.166 67 A HN 0.712 nan 8.150 nan 0.000 0.522 68 L N 4.309 125.797 121.223 0.443 0.000 2.257 68 L HA 0.521 5.127 4.340 0.443 0.000 0.290 68 L C -0.708 176.372 176.870 0.350 0.000 1.044 68 L CA -0.334 54.725 54.840 0.366 0.000 0.810 68 L CB 1.350 43.662 42.059 0.423 0.000 1.193 68 L HN 0.429 nan 8.230 nan 0.000 0.425 69 V N 4.757 124.814 119.914 0.240 0.000 2.432 69 V HA 0.299 4.685 4.120 0.443 0.000 0.275 69 V C 1.115 177.293 176.094 0.141 0.000 1.043 69 V CA -0.204 62.216 62.300 0.200 0.000 0.925 69 V CB 1.197 33.104 31.823 0.140 0.000 0.985 69 V HN 0.911 nan 8.190 nan 0.000 0.466 70 G N 3.614 112.514 108.800 0.168 0.000 3.197 70 G HA2 0.281 4.507 3.960 0.443 0.000 0.257 70 G HA3 0.281 4.507 3.960 0.443 0.000 0.257 70 G C 1.114 176.081 174.900 0.111 0.000 0.835 70 G CA 0.312 45.493 45.100 0.134 0.000 2.001 70 G HN 0.970 nan 8.290 nan 0.000 0.625 71 G N 1.085 109.927 108.800 0.070 0.000 2.418 71 G HA2 -0.019 4.207 3.960 0.443 0.000 0.217 71 G HA3 -0.019 4.207 3.960 0.443 0.000 0.217 71 G C 1.768 176.757 174.900 0.149 0.000 1.158 71 G CA 1.434 46.575 45.100 0.068 0.000 0.771 71 G HN 0.660 nan 8.290 nan 0.000 0.545 72 A N 0.802 123.716 122.820 0.158 0.000 1.835 72 A HA 0.061 4.646 4.320 0.443 0.000 0.213 72 A C 2.668 180.291 177.584 0.066 0.000 1.210 72 A CA 2.622 54.735 52.037 0.127 0.000 0.605 72 A CB -1.222 17.727 19.000 -0.084 0.000 0.860 72 A HN 0.496 nan 8.150 nan 0.000 0.447 73 T N -1.987 112.586 114.554 0.032 0.000 2.803 73 T HA -0.056 4.560 4.350 0.443 0.000 0.269 73 T C 1.762 176.618 174.700 0.260 0.000 1.052 73 T CA 1.589 63.746 62.100 0.096 0.000 1.136 73 T CB -0.938 67.951 68.868 0.036 0.000 0.864 73 T HN 0.504 nan 8.240 nan 0.000 0.467 74 G N 0.944 109.868 108.800 0.207 0.000 2.509 74 G HA2 0.061 4.287 3.960 0.443 0.000 0.218 74 G HA3 0.061 4.287 3.960 0.443 0.000 0.218 74 G C 1.345 176.346 174.900 0.168 0.000 1.124 74 G CA 0.258 45.483 45.100 0.208 0.000 0.776 74 G HN 0.556 nan 8.290 nan 0.000 0.547 75 L N -0.116 121.188 121.223 0.135 0.000 2.567 75 L HA 0.227 4.833 4.340 0.443 0.000 0.225 75 L C 1.787 178.717 176.870 0.101 0.000 1.119 75 L CA -0.177 54.721 54.840 0.098 0.000 0.871 75 L CB 0.090 42.202 42.059 0.089 0.000 1.036 75 L HN 0.120 nan 8.230 nan 0.000 0.459 76 I N -0.935 119.722 120.570 0.144 0.000 3.518 76 I HA 0.334 4.770 4.170 0.443 0.000 0.260 76 I C 0.963 177.188 176.117 0.179 0.000 1.148 76 I CA 0.756 62.152 61.300 0.160 0.000 1.440 76 I CB -0.724 37.382 38.000 0.176 0.000 1.485 76 I HN 0.092 nan 8.210 nan 0.000 0.456 77 G N 2.827 111.766 108.800 0.232 0.000 3.190 77 G HA2 -0.142 4.084 3.960 0.443 0.000 0.686 77 G HA3 -0.142 4.084 3.960 0.443 0.000 0.686 77 G C -0.720 174.014 174.900 -0.277 0.000 1.033 77 G CA -0.548 44.574 45.100 0.037 0.000 0.797 77 G HN 0.234 nan 8.290 nan 0.000 0.567 78 D N 3.318 123.293 120.400 -0.708 0.000 2.325 78 D HA 0.453 5.359 4.640 0.443 0.000 0.251 78 D C -0.147 175.917 176.300 -0.394 0.000 1.196 78 D CA -2.026 51.339 54.000 -1.059 0.000 0.866 78 D CB 1.476 41.611 40.800 -1.109 0.000 1.101 78 D HN 0.144 nan 8.370 nan 0.000 0.476 79 P HA -0.027 nan 4.420 nan 0.000 0.229 79 P C 0.031 177.282 177.300 -0.081 0.000 1.160 79 P CA -0.049 62.987 63.100 -0.105 0.000 0.777 79 P CB 0.259 31.935 31.700 -0.039 0.000 0.814 80 S N 0.460 116.094 115.700 -0.110 0.000 2.596 80 S HA 0.286 5.022 4.470 0.443 0.000 0.298 80 S C 1.609 176.182 174.600 -0.044 0.000 1.255 80 S CA 0.938 59.103 58.200 -0.058 0.000 1.083 80 S CB -0.833 62.334 63.200 -0.054 0.000 0.837 80 S HN 0.486 nan 8.310 nan 0.000 0.499 81 G N 3.316 112.104 108.800 -0.019 0.000 2.166 81 G HA2 -0.271 3.955 3.960 0.443 0.000 0.260 81 G HA3 -0.271 3.955 3.960 0.443 0.000 0.260 81 G C -0.196 174.696 174.900 -0.012 0.000 0.986 81 G CA 0.307 45.401 45.100 -0.011 0.000 0.683 81 G HN 0.613 nan 8.290 nan 0.000 0.527 82 K N -0.313 120.077 120.400 -0.016 0.000 2.244 82 K HA 0.463 5.049 4.320 0.443 0.000 0.260 82 K C 0.786 177.384 176.600 -0.004 0.000 0.951 82 K CA -0.781 55.499 56.287 -0.011 0.000 0.826 82 K CB 1.664 34.153 32.500 -0.019 0.000 1.108 82 K HN 0.109 nan 8.250 nan 0.000 0.433 83 K N 0.447 120.848 120.400 0.001 0.000 2.361 83 K HA 0.100 4.686 4.320 0.443 0.000 0.196 83 K C 0.240 176.846 176.600 0.009 0.000 1.039 83 K CA 0.364 56.654 56.287 0.005 0.000 1.001 83 K CB 0.542 33.045 32.500 0.004 0.000 0.795 83 K HN 0.270 nan 8.250 nan 0.000 0.495 84 S N 0.641 116.347 115.700 0.010 0.000 2.548 84 S HA 0.170 4.906 4.470 0.443 0.000 0.286 84 S C -1.074 173.536 174.600 0.018 0.000 1.098 84 S CA -0.883 57.326 58.200 0.015 0.000 0.930 84 S CB 2.127 65.336 63.200 0.016 0.000 1.070 84 S HN 0.118 nan 8.310 nan 0.000 0.480 85 E N 1.884 122.099 120.200 0.024 0.000 2.442 85 E HA 0.082 4.698 4.350 0.443 0.000 0.262 85 E C -0.226 176.393 176.600 0.033 0.000 1.004 85 E CA 0.333 56.752 56.400 0.031 0.000 0.928 85 E CB 0.472 30.194 29.700 0.037 0.000 0.937 85 E HN 0.225 nan 8.360 nan 0.000 0.446 86 R N 1.878 122.399 120.500 0.036 0.000 2.674 86 R HA 0.406 5.012 4.340 0.443 0.000 0.266 86 R C -0.445 175.888 176.300 0.055 0.000 1.016 86 R CA -0.587 55.541 56.100 0.046 0.000 1.062 86 R CB 1.114 31.442 30.300 0.047 0.000 1.142 86 R HN 0.778 nan 8.270 nan 0.000 0.517 87 T N -0.863 113.730 114.554 0.064 0.000 2.910 87 T HA 0.420 5.036 4.350 0.443 0.000 0.293 87 T C 0.763 175.507 174.700 0.073 0.000 1.015 87 T CA -0.715 61.423 62.100 0.063 0.000 1.094 87 T CB 0.670 69.576 68.868 0.064 0.000 0.968 87 T HN 0.271 nan 8.240 nan 0.000 0.521 88 L N 2.985 124.243 121.223 0.060 0.000 2.360 88 L HA 0.298 4.904 4.340 0.443 0.000 0.276 88 L C 0.592 177.486 176.870 0.041 0.000 1.121 88 L CA -0.548 54.326 54.840 0.056 0.000 0.845 88 L CB 0.157 42.244 42.059 0.046 0.000 1.143 88 L HN 0.759 nan 8.230 nan 0.000 0.452 89 N N 1.331 120.055 118.700 0.040 0.000 2.476 89 N HA 0.578 5.584 4.740 0.443 0.000 0.275 89 N C -0.312 175.159 175.510 -0.065 0.000 1.190 89 N CA -0.659 52.377 53.050 -0.023 0.000 0.977 89 N CB 1.084 39.550 38.487 -0.034 0.000 1.200 89 N HN 0.677 nan 8.380 nan 0.000 0.515 90 A N 0.110 122.854 122.820 -0.127 0.000 2.322 90 A HA 0.168 4.754 4.320 0.443 0.000 0.269 90 A C 1.222 178.717 177.584 -0.148 0.000 1.094 90 A CA -0.658 51.308 52.037 -0.119 0.000 0.807 90 A CB 0.412 19.333 19.000 -0.131 0.000 1.047 90 A HN 0.615 nan 8.150 nan 0.000 0.487 91 K N 0.984 121.316 120.400 -0.114 0.000 2.044 91 K HA -0.165 4.421 4.320 0.443 0.000 0.210 91 K C 2.439 178.924 176.600 -0.191 0.000 1.049 91 K CA 2.284 58.489 56.287 -0.137 0.000 0.927 91 K CB -1.539 30.891 32.500 -0.118 0.000 0.713 91 K HN 1.018 nan 8.250 nan 0.000 0.443 92 E N 1.139 121.230 120.200 -0.182 0.000 2.058 92 E HA -0.236 4.380 4.350 0.443 0.000 0.194 92 E C 2.261 178.686 176.600 -0.292 0.000 0.997 92 E CA 2.188 58.470 56.400 -0.196 0.000 0.801 92 E CB -1.740 27.867 29.700 -0.155 0.000 0.746 92 E HN 0.657 nan 8.360 nan 0.000 0.450 93 T N 0.317 114.638 114.554 -0.388 0.000 2.643 93 T HA -0.132 4.484 4.350 0.443 0.000 0.264 93 T C 2.209 176.426 174.700 -0.806 0.000 1.045 93 T CA 1.751 63.410 62.100 -0.735 0.000 1.155 93 T CB -0.509 67.856 68.868 -0.838 0.000 0.863 93 T HN 0.255 nan 8.240 nan 0.000 0.420 94 V N 1.383 120.998 119.914 -0.498 0.000 2.282 94 V HA -0.240 4.146 4.120 0.443 0.000 0.249 94 V C 2.549 178.569 176.094 -0.124 0.000 1.057 94 V CA 2.101 64.282 62.300 -0.199 0.000 1.032 94 V CB -0.648 31.132 31.823 -0.073 0.000 0.645 94 V HN 0.538 nan 8.190 nan 0.000 0.447 95 E N -0.200 119.888 120.200 -0.186 0.000 2.097 95 E HA -0.268 4.348 4.350 0.443 0.000 0.196 95 E C 2.226 178.769 176.600 -0.096 0.000 1.000 95 E CA 1.566 57.870 56.400 -0.161 0.000 0.804 95 E CB -0.281 29.302 29.700 -0.196 0.000 0.740 95 E HN 0.601 nan 8.360 nan 0.000 0.454 96 A N 0.326 123.072 122.820 -0.123 0.000 1.898 96 A HA -0.164 4.422 4.320 0.443 0.000 0.216 96 A C 1.772 179.421 177.584 0.109 0.000 1.181 96 A CA 1.227 53.234 52.037 -0.051 0.000 0.620 96 A CB -0.894 18.031 19.000 -0.125 0.000 0.819 96 A HN 0.449 nan 8.150 nan 0.000 0.442 97 W N 0.805 122.082 121.300 -0.039 0.000 2.388 97 W HA -0.032 4.893 4.660 0.441 0.000 0.294 97 W C 2.612 179.118 176.519 -0.023 0.000 1.212 97 W CA 0.833 58.161 57.345 -0.029 0.000 1.271 97 W CB -1.374 28.077 29.460 -0.013 0.000 1.126 97 W HN 0.346 nan 8.180 nan 0.000 0.535 98 S N 0.502 116.321 115.700 0.198 0.000 2.382 98 S HA -0.135 4.601 4.470 0.443 0.000 0.228 98 S C 2.101 176.744 174.600 0.071 0.000 1.027 98 S CA 1.538 59.806 58.200 0.113 0.000 0.991 98 S CB -0.731 62.505 63.200 0.059 0.000 0.823 98 S HN 0.215 nan 8.310 nan 0.000 0.469 99 A N 2.307 125.160 122.820 0.056 0.000 1.933 99 A HA -0.133 4.453 4.320 0.443 0.000 0.218 99 A C 2.211 179.811 177.584 0.026 0.000 1.175 99 A CA 1.112 53.167 52.037 0.029 0.000 0.628 99 A CB -0.360 18.651 19.000 0.018 0.000 0.814 99 A HN 0.339 nan 8.150 nan 0.000 0.444 100 R N -0.561 119.965 120.500 0.044 0.000 2.057 100 R HA 0.051 4.657 4.340 0.443 0.000 0.229 100 R C 2.089 178.390 176.300 0.002 0.000 1.136 100 R CA 1.316 57.428 56.100 0.021 0.000 0.952 100 R CB -0.771 29.544 30.300 0.026 0.000 0.848 100 R HN 0.570 nan 8.270 nan 0.000 0.430 101 I N 1.452 122.025 120.570 0.005 0.000 2.208 101 I HA -0.302 4.134 4.170 0.443 0.000 0.245 101 I C 2.782 178.887 176.117 -0.021 0.000 1.097 101 I CA 1.320 62.603 61.300 -0.029 0.000 1.363 101 I CB -0.277 37.711 38.000 -0.021 0.000 1.051 101 I HN 0.196 nan 8.210 nan 0.000 0.413 102 K N 1.171 121.578 120.400 0.012 0.000 2.063 102 K HA -0.266 4.320 4.320 0.443 0.000 0.208 102 K C 2.242 178.849 176.600 0.011 0.000 1.048 102 K CA 2.150 58.453 56.287 0.026 0.000 0.928 102 K CB -0.134 32.385 32.500 0.031 0.000 0.713 102 K HN 0.386 nan 8.250 nan 0.000 0.442 103 E N 1.296 121.492 120.200 -0.007 0.000 2.017 103 E HA -0.266 4.350 4.350 0.443 0.000 0.193 103 E C 1.875 178.465 176.600 -0.018 0.000 0.997 103 E CA 1.865 58.250 56.400 -0.025 0.000 0.804 103 E CB -0.901 28.781 29.700 -0.029 0.000 0.757 103 E HN 0.683 nan 8.360 nan 0.000 0.448 104 Q N -0.089 119.711 119.800 -0.001 0.000 2.135 104 Q HA -0.039 4.567 4.340 0.443 0.000 0.204 104 Q C 2.573 178.657 176.000 0.139 0.000 0.981 104 Q CA 1.436 57.266 55.803 0.045 0.000 0.856 104 Q CB -0.339 28.448 28.738 0.083 0.000 0.902 104 Q HN 0.534 nan 8.270 nan 0.000 0.425 105 L N 0.263 121.536 121.223 0.083 0.000 1.970 105 L HA -0.181 4.425 4.340 0.443 0.000 0.212 105 L C 2.511 179.526 176.870 0.243 0.000 1.071 105 L CA 1.363 56.279 54.840 0.126 0.000 0.751 105 L CB -1.130 40.910 42.059 -0.032 0.000 0.889 105 L HN 0.391 nan 8.230 nan 0.000 0.432 106 G N -0.204 108.708 108.800 0.186 0.000 2.562 106 G HA2 -0.297 3.929 3.960 0.443 0.000 0.223 106 G HA3 -0.297 3.929 3.960 0.443 0.000 0.223 106 G C 1.638 176.653 174.900 0.192 0.000 1.102 106 G CA 0.899 46.157 45.100 0.263 0.000 0.742 106 G HN 0.385 nan 8.290 nan 0.000 0.587 107 R N -0.474 119.979 120.500 -0.078 0.000 2.081 107 R HA -0.032 4.574 4.340 0.443 0.000 0.235 107 R C 2.131 178.211 176.300 -0.366 0.000 1.131 107 R CA 1.460 57.346 56.100 -0.356 0.000 0.960 107 R CB -0.518 29.269 30.300 -0.855 0.000 0.856 107 R HN 0.497 nan 8.270 nan 0.000 0.436 108 F N 0.700 120.685 119.950 0.058 0.000 2.780 108 F HA 0.184 4.977 4.527 0.444 0.000 0.299 108 F C 0.785 176.607 175.800 0.037 0.000 1.146 108 F CA 0.126 58.153 58.000 0.046 0.000 1.428 108 F CB 0.003 39.037 39.000 0.056 0.000 1.115 108 F HN -0.151 nan 8.300 nan 0.000 0.583 109 L N -0.672 120.656 121.223 0.175 0.000 2.319 109 L HA 0.443 5.049 4.340 0.443 0.000 0.267 109 L C -0.842 175.972 176.870 -0.095 0.000 1.011 109 L CA -1.234 53.600 54.840 -0.010 0.000 0.818 109 L CB 1.364 43.337 42.059 -0.143 0.000 1.316 109 L HN -0.308 nan 8.230 nan 0.000 0.432 110 D N -0.209 120.075 120.400 -0.194 0.000 2.274 110 D HA 0.315 5.221 4.640 0.443 0.000 0.239 110 D C -0.172 175.947 176.300 -0.301 0.000 1.104 110 D CA -0.014 53.914 54.000 -0.121 0.000 0.840 110 D CB 0.899 41.666 40.800 -0.055 0.000 1.100 110 D HN 0.268 nan 8.370 nan 0.000 0.477 111 F N 1.656 121.619 119.950 0.022 0.000 2.704 111 F HA 0.245 5.037 4.527 0.443 0.000 0.304 111 F C 2.349 178.159 175.800 0.017 0.000 1.094 111 F CA 0.340 58.353 58.000 0.023 0.000 1.275 111 F CB 0.001 39.013 39.000 0.019 0.000 1.073 111 F HN 0.526 nan 8.300 nan 0.000 0.586 112 E N 1.214 121.508 120.200 0.157 0.000 2.340 112 E HA 0.474 5.090 4.350 0.443 0.000 0.194 112 E C 1.290 177.921 176.600 0.052 0.000 0.996 112 E CA 0.501 56.958 56.400 0.095 0.000 0.869 112 E CB -0.574 29.170 29.700 0.073 0.000 0.835 112 E HN 0.251 nan 8.360 nan 0.000 0.493 113 A N 1.251 124.090 122.820 0.032 0.000 2.555 113 A HA 0.376 4.962 4.320 0.443 0.000 0.233 113 A C 0.062 177.656 177.584 0.017 0.000 1.060 113 A CA 0.684 52.729 52.037 0.012 0.000 0.759 113 A CB -0.001 18.995 19.000 -0.007 0.000 0.995 113 A HN 0.420 nan 8.150 nan 0.000 0.506 114 D N 0.327 120.735 120.400 0.012 0.000 2.344 114 D HA 0.522 5.428 4.640 0.443 0.000 0.239 114 D C 0.881 177.185 176.300 0.007 0.000 1.064 114 D CA 0.718 54.726 54.000 0.013 0.000 0.829 114 D CB 0.809 41.617 40.800 0.013 0.000 1.129 114 D HN 1.084 nan 8.370 nan 0.000 0.506 115 G N 4.172 112.977 108.800 0.009 0.000 2.493 115 G HA2 -0.240 3.986 3.960 0.443 0.000 0.206 115 G HA3 -0.240 3.986 3.960 0.443 0.000 0.206 115 G C 0.333 175.237 174.900 0.006 0.000 1.109 115 G CA 0.145 45.248 45.100 0.005 0.000 0.689 115 G HN 0.909 nan 8.290 nan 0.000 0.516 116 N N 0.863 119.564 118.700 0.002 0.000 2.628 116 N HA 0.293 5.299 4.740 0.443 0.000 0.299 116 N C -3.015 172.486 175.510 -0.015 0.000 1.834 116 N CA -0.827 52.226 53.050 0.004 0.000 0.871 116 N CB 1.534 40.025 38.487 0.007 0.000 1.377 116 N HN 0.433 nan 8.380 nan 0.000 0.493 117 P HA 0.234 nan 4.420 nan 0.000 0.274 117 P C 0.049 177.286 177.300 -0.104 0.000 1.231 117 P CA -0.093 62.972 63.100 -0.059 0.000 0.790 117 P CB 1.251 32.958 31.700 0.011 0.000 0.951 118 A N 3.181 125.825 122.820 -0.294 0.000 2.280 118 A HA 0.414 5.000 4.320 0.443 0.000 0.268 118 A C 0.181 177.703 177.584 -0.104 0.000 1.111 118 A CA 0.005 51.861 52.037 -0.301 0.000 0.814 118 A CB 0.081 18.680 19.000 -0.669 0.000 1.093 118 A HN 0.563 nan 8.150 nan 0.000 0.498 119 K N -0.477 119.942 120.400 0.032 0.000 2.502 119 K HA 0.617 5.203 4.320 0.443 0.000 0.257 119 K C -1.633 175.104 176.600 0.229 0.000 0.938 119 K CA -0.292 56.103 56.287 0.181 0.000 0.819 119 K CB 2.133 34.715 32.500 0.137 0.000 1.333 119 K HN 0.599 nan 8.250 nan 0.000 0.434 120 I N 2.660 123.401 120.570 0.284 0.000 2.433 120 I HA 0.385 4.821 4.170 0.443 0.000 0.292 120 I C -0.449 175.791 176.117 0.204 0.000 1.001 120 I CA -0.669 60.784 61.300 0.254 0.000 1.119 120 I CB 1.649 39.797 38.000 0.247 0.000 1.289 120 I HN 0.353 nan 8.210 nan 0.000 0.438 121 K N 3.932 124.455 120.400 0.205 0.000 2.444 121 K HA 0.426 5.012 4.320 0.443 0.000 0.252 121 K C -1.050 175.633 176.600 0.139 0.000 0.993 121 K CA -1.048 55.358 56.287 0.198 0.000 0.847 121 K CB 2.452 35.113 32.500 0.268 0.000 1.340 121 K HN 0.379 nan 8.250 nan 0.000 0.446 122 N N 1.734 120.463 118.700 0.050 0.000 2.442 122 N HA 0.054 5.060 4.740 0.443 0.000 0.274 122 N C -0.074 175.220 175.510 -0.361 0.000 1.002 122 N CA -0.361 52.656 53.050 -0.055 0.000 0.910 122 N CB 0.972 39.459 38.487 -0.000 0.000 1.244 122 N HN 0.593 nan 8.380 nan 0.000 0.492 123 N N 3.176 121.539 118.700 -0.561 0.000 2.609 123 N HA -0.168 4.838 4.740 0.443 0.000 0.190 123 N C 1.085 176.039 175.510 -0.926 0.000 1.157 123 N CA 0.642 52.923 53.050 -1.281 0.000 0.918 123 N CB -0.476 37.580 38.487 -0.718 0.000 0.978 123 N HN 0.589 nan 8.380 nan 0.000 0.448 124 Y N 1.158 121.152 120.300 -0.510 0.000 2.293 124 Y HA -0.108 4.708 4.550 0.443 0.000 0.291 124 Y C 1.141 176.890 175.900 -0.250 0.000 1.137 124 Y CA 1.339 59.260 58.100 -0.298 0.000 1.202 124 Y CB -0.061 38.302 38.460 -0.163 0.000 0.990 124 Y HN -0.012 nan 8.280 nan 0.000 0.537 125 D N -0.559 119.735 120.400 -0.178 0.000 2.149 125 D HA -0.220 4.685 4.640 0.443 0.000 0.198 125 D C 1.510 177.842 176.300 0.054 0.000 0.990 125 D CA 2.011 56.004 54.000 -0.012 0.000 0.839 125 D CB -0.614 40.253 40.800 0.111 0.000 0.948 125 D HN 0.765 nan 8.370 nan 0.000 0.460 126 W N -0.529 120.775 121.300 0.006 0.000 2.940 126 W HA 0.412 5.335 4.660 0.439 0.000 0.297 126 W C 1.517 178.064 176.519 0.047 0.000 1.149 126 W CA -0.309 57.063 57.345 0.045 0.000 1.564 126 W CB -0.502 28.999 29.460 0.068 0.000 1.010 126 W HN -0.211 nan 8.180 nan 0.000 0.578 127 I N 1.482 121.895 120.570 -0.262 0.000 2.731 127 I HA 0.146 4.581 4.170 0.443 0.000 0.260 127 I C 2.655 178.554 176.117 -0.363 0.000 1.138 127 I CA 1.074 62.256 61.300 -0.196 0.000 1.461 127 I CB -0.998 36.870 38.000 -0.219 0.000 1.128 127 I HN 0.174 nan 8.210 nan 0.000 0.438 128 G N 3.368 111.742 108.800 -0.711 0.000 2.631 128 G HA2 -0.234 3.992 3.960 0.443 0.000 0.219 128 G HA3 -0.234 3.992 3.960 0.443 0.000 0.219 128 G C -0.352 174.302 174.900 -0.411 0.000 1.214 128 G CA 1.135 45.605 45.100 -1.049 0.000 0.785 128 G HN 0.332 nan 8.290 nan 0.000 0.596 129 P HA 0.228 nan 4.420 nan 0.000 0.253 129 P C 0.040 177.315 177.300 -0.041 0.000 1.260 129 P CA -0.216 62.835 63.100 -0.083 0.000 0.800 129 P CB 0.061 31.749 31.700 -0.020 0.000 1.162 130 L N 2.570 123.757 121.223 -0.060 0.000 2.305 130 L HA 0.251 4.857 4.340 0.443 0.000 0.281 130 L C 0.247 177.094 176.870 -0.039 0.000 1.085 130 L CA -0.499 54.325 54.840 -0.026 0.000 0.813 130 L CB 0.408 42.447 42.059 -0.032 0.000 1.157 130 L HN -0.071 nan 8.230 nan 0.000 0.436 131 D N 3.698 124.098 120.400 -0.001 0.000 2.264 131 D HA -0.005 4.900 4.640 0.443 0.000 0.249 131 D C 1.115 177.441 176.300 0.042 0.000 1.070 131 D CA -0.412 53.594 54.000 0.010 0.000 0.912 131 D CB 1.784 42.596 40.800 0.020 0.000 1.193 131 D HN 0.426 nan 8.370 nan 0.000 0.427 132 V N 3.274 123.212 119.914 0.041 0.000 2.252 132 V HA -0.303 4.083 4.120 0.443 0.000 0.249 132 V C 2.291 178.470 176.094 0.142 0.000 1.056 132 V CA 1.553 63.913 62.300 0.099 0.000 1.022 132 V CB -0.592 31.273 31.823 0.070 0.000 0.641 132 V HN 0.663 nan 8.190 nan 0.000 0.445 133 I N -0.042 120.578 120.570 0.084 0.000 2.185 133 I HA -0.298 4.138 4.170 0.443 0.000 0.246 133 I C 2.513 178.664 176.117 0.058 0.000 1.088 133 I CA 2.368 63.706 61.300 0.064 0.000 1.347 133 I CB -0.910 37.112 38.000 0.038 0.000 1.041 133 I HN 0.395 nan 8.210 nan 0.000 0.415 134 T N 0.761 115.352 114.554 0.061 0.000 2.777 134 T HA -0.204 4.412 4.350 0.443 0.000 0.266 134 T C 1.635 176.356 174.700 0.034 0.000 1.040 134 T CA 1.475 63.600 62.100 0.042 0.000 1.141 134 T CB -0.444 68.450 68.868 0.042 0.000 0.868 134 T HN 0.321 nan 8.240 nan 0.000 0.444 135 F N 1.823 121.724 119.950 -0.081 0.000 2.084 135 F HA 0.013 4.792 4.527 0.420 0.000 0.296 135 F C 1.913 177.687 175.800 -0.044 0.000 1.111 135 F CA 1.155 59.085 58.000 -0.116 0.000 1.224 135 F CB -0.484 38.436 39.000 -0.133 0.000 0.991 135 F HN 0.015 nan 8.300 nan 0.000 0.471 136 L N -0.020 121.203 121.223 -0.001 0.000 2.083 136 L HA -0.192 4.414 4.340 0.443 0.000 0.209 136 L C 2.519 179.307 176.870 -0.136 0.000 1.083 136 L CA 1.530 56.326 54.840 -0.074 0.000 0.752 136 L CB -0.597 41.526 42.059 0.107 0.000 0.899 136 L HN 0.149 nan 8.230 nan 0.000 0.433 137 R N -0.553 119.886 120.500 -0.101 0.000 2.064 137 R HA -0.035 4.571 4.340 0.443 0.000 0.221 137 R C 1.885 178.094 176.300 -0.152 0.000 1.136 137 R CA 0.953 56.987 56.100 -0.110 0.000 0.980 137 R CB -0.272 29.990 30.300 -0.064 0.000 0.876 137 R HN 0.163 nan 8.270 nan 0.000 0.437 138 D N 0.068 120.401 120.400 -0.111 0.000 2.178 138 D HA -0.077 4.829 4.640 0.443 0.000 0.202 138 D C 1.709 178.002 176.300 -0.011 0.000 0.974 138 D CA 1.015 54.985 54.000 -0.049 0.000 0.841 138 D CB 0.253 41.056 40.800 0.006 0.000 0.953 138 D HN 0.033 nan 8.370 nan 0.000 0.478 139 V N -0.341 119.481 119.914 -0.152 0.000 2.735 139 V HA 0.165 4.551 4.120 0.443 0.000 0.234 139 V C 2.462 178.534 176.094 -0.037 0.000 1.121 139 V CA 1.074 63.332 62.300 -0.071 0.000 1.160 139 V CB -0.834 30.797 31.823 -0.320 0.000 0.908 139 V HN 0.141 nan 8.190 nan 0.000 0.495 140 G N 0.386 109.020 108.800 -0.278 0.000 2.503 140 G HA2 -0.362 3.864 3.960 0.443 0.000 0.221 140 G HA3 -0.362 3.864 3.960 0.443 0.000 0.221 140 G C 1.530 176.394 174.900 -0.060 0.000 1.131 140 G CA 1.564 46.593 45.100 -0.117 0.000 0.756 140 G HN 0.403 nan 8.290 nan 0.000 0.572 141 K N 0.207 120.476 120.400 -0.219 0.000 2.211 141 K HA -0.091 4.495 4.320 0.443 0.000 0.204 141 K C 2.079 178.462 176.600 -0.362 0.000 1.047 141 K CA 0.881 56.989 56.287 -0.300 0.000 0.935 141 K CB -0.289 31.973 32.500 -0.397 0.000 0.728 141 K HN 0.439 nan 8.250 nan 0.000 0.452 142 H N -1.480 117.476 119.070 -0.189 0.000 2.547 142 H HA 0.058 4.879 4.556 0.442 0.000 0.272 142 H C -0.294 174.637 175.328 -0.662 0.000 0.989 142 H CA 0.555 56.337 56.048 -0.443 0.000 1.214 142 H CB 0.025 29.421 29.762 -0.610 0.000 1.389 142 H HN 0.016 nan 8.280 nan 0.000 0.577 143 F N 0.522 120.451 119.950 -0.034 0.000 2.507 143 F HA 0.246 5.042 4.527 0.449 0.000 0.325 143 F C 0.401 176.219 175.800 0.029 0.000 1.116 143 F CA -1.115 56.872 58.000 -0.022 0.000 0.930 143 F CB 1.576 40.589 39.000 0.021 0.000 1.146 143 F HN -0.220 nan 8.300 nan 0.000 0.447 144 S N 1.528 117.371 115.700 0.238 0.000 2.554 144 S HA 0.355 5.091 4.470 0.443 0.000 0.278 144 S C 0.673 175.449 174.600 0.294 0.000 1.242 144 S CA -0.768 57.557 58.200 0.209 0.000 1.051 144 S CB 1.558 64.849 63.200 0.151 0.000 0.986 144 S HN 0.452 nan 8.310 nan 0.000 0.502 145 V N 3.554 123.627 119.914 0.266 0.000 2.568 145 V HA -0.186 4.200 4.120 0.443 0.000 0.253 145 V C 2.524 178.793 176.094 0.292 0.000 1.072 145 V CA 2.320 64.817 62.300 0.327 0.000 1.084 145 V CB -1.495 30.494 31.823 0.277 0.000 0.676 145 V HN 1.018 nan 8.190 nan 0.000 0.469 146 N N -1.129 117.708 118.700 0.229 0.000 2.270 146 N HA -0.197 4.809 4.740 0.443 0.000 0.181 146 N C 1.945 177.574 175.510 0.198 0.000 1.016 146 N CA 0.892 54.053 53.050 0.184 0.000 0.870 146 N CB -0.103 38.473 38.487 0.148 0.000 0.979 146 N HN 0.595 nan 8.380 nan 0.000 0.431 147 Y N 1.231 121.609 120.300 0.130 0.000 2.220 147 Y HA -0.038 4.770 4.550 0.430 0.000 0.291 147 Y C 1.961 177.931 175.900 0.117 0.000 1.129 147 Y CA 1.557 59.732 58.100 0.125 0.000 1.161 147 Y CB -0.114 38.441 38.460 0.159 0.000 0.997 147 Y HN 0.074 nan 8.280 nan 0.000 0.522 148 M N -0.932 118.712 119.600 0.073 0.000 2.288 148 M HA -0.142 4.604 4.480 0.443 0.000 0.266 148 M C 1.898 178.237 176.300 0.065 0.000 1.072 148 M CA 1.075 56.334 55.300 -0.070 0.000 1.132 148 M CB -0.218 32.295 32.600 -0.145 0.000 1.386 148 M HN 0.226 nan 8.290 nan 0.000 0.432 149 M N 0.273 119.995 119.600 0.202 0.000 2.319 149 M HA -0.001 4.745 4.480 0.443 0.000 0.265 149 M C 2.329 178.685 176.300 0.092 0.000 1.068 149 M CA 1.207 56.636 55.300 0.215 0.000 1.118 149 M CB -0.982 31.717 32.600 0.164 0.000 1.395 149 M HN 0.349 nan 8.290 nan 0.000 0.435 150 A N 0.001 122.838 122.820 0.028 0.000 2.119 150 A HA -0.030 4.556 4.320 0.443 0.000 0.217 150 A C 1.095 178.659 177.584 -0.033 0.000 1.153 150 A CA 0.547 52.581 52.037 -0.005 0.000 0.692 150 A CB -0.204 18.779 19.000 -0.028 0.000 0.799 150 A HN 0.226 nan 8.150 nan 0.000 0.458 151 K N 0.802 121.157 120.400 -0.074 0.000 2.451 151 K HA -0.002 4.584 4.320 0.443 0.000 0.280 151 K C 0.916 177.516 176.600 0.000 0.000 1.020 151 K CA 0.219 56.465 56.287 -0.069 0.000 1.008 151 K CB 1.010 33.442 32.500 -0.113 0.000 0.917 151 K HN 0.448 nan 8.250 nan 0.000 0.478 152 E N 2.853 123.068 120.200 0.025 0.000 2.086 152 E HA -0.258 4.358 4.350 0.443 0.000 0.200 152 E C 1.421 178.039 176.600 0.030 0.000 1.012 152 E CA 2.532 58.954 56.400 0.036 0.000 0.812 152 E CB -0.044 29.687 29.700 0.053 0.000 0.743 152 E HN 0.643 nan 8.360 nan 0.000 0.453 153 S N -0.821 114.894 115.700 0.026 0.000 2.374 153 S HA -0.196 4.540 4.470 0.443 0.000 0.227 153 S C 2.097 176.718 174.600 0.035 0.000 1.037 153 S CA 1.598 59.809 58.200 0.019 0.000 1.024 153 S CB -0.693 62.510 63.200 0.004 0.000 0.861 153 S HN 0.162 nan 8.310 nan 0.000 0.456 154 V N 1.266 121.213 119.914 0.055 0.000 2.374 154 V HA -0.031 4.355 4.120 0.443 0.000 0.241 154 V C 2.928 179.073 176.094 0.085 0.000 1.034 154 V CA 1.116 63.483 62.300 0.111 0.000 1.037 154 V CB -0.915 31.028 31.823 0.200 0.000 0.682 154 V HN 0.310 nan 8.190 nan 0.000 0.463 155 Q N 1.080 120.920 119.800 0.066 0.000 2.082 155 Q HA -0.267 4.339 4.340 0.443 0.000 0.211 155 Q C 2.589 178.611 176.000 0.037 0.000 1.002 155 Q CA 2.532 58.364 55.803 0.048 0.000 0.868 155 Q CB -0.885 27.875 28.738 0.036 0.000 0.931 155 Q HN 0.780 nan 8.270 nan 0.000 0.414 156 S N -0.296 115.424 115.700 0.033 0.000 2.488 156 S HA -0.124 4.612 4.470 0.443 0.000 0.246 156 S C 1.359 175.974 174.600 0.025 0.000 0.992 156 S CA 0.855 59.070 58.200 0.025 0.000 0.963 156 S CB 0.089 63.301 63.200 0.021 0.000 0.754 156 S HN 0.250 nan 8.310 nan 0.000 0.519 157 R N -0.783 119.737 120.500 0.034 0.000 2.531 157 R HA 0.375 4.981 4.340 0.443 0.000 0.316 157 R C 2.056 178.373 176.300 0.028 0.000 0.955 157 R CA 0.792 56.911 56.100 0.032 0.000 1.120 157 R CB -0.727 29.599 30.300 0.043 0.000 1.361 157 R HN 0.531 nan 8.270 nan 0.000 0.534 158 I N 1.138 121.722 120.570 0.024 0.000 2.614 158 I HA -0.077 4.359 4.170 0.443 0.000 0.258 158 I C 2.120 178.239 176.117 0.003 0.000 1.189 158 I CA 2.428 63.732 61.300 0.006 0.000 1.462 158 I CB -1.029 36.969 38.000 -0.004 0.000 1.092 158 I HN 0.353 nan 8.210 nan 0.000 0.442 159 E N 0.016 120.220 120.200 0.008 0.000 2.127 159 E HA 0.061 4.677 4.350 0.443 0.000 0.191 159 E C 2.321 178.926 176.600 0.008 0.000 0.964 159 E CA 1.451 57.855 56.400 0.006 0.000 0.832 159 E CB -1.522 28.183 29.700 0.007 0.000 0.790 159 E HN 0.827 nan 8.360 nan 0.000 0.465 160 T N -0.475 114.086 114.554 0.011 0.000 2.746 160 T HA 0.381 4.997 4.350 0.443 0.000 0.267 160 T C 1.662 176.371 174.700 0.015 0.000 1.039 160 T CA 2.309 64.417 62.100 0.013 0.000 1.142 160 T CB -0.546 68.331 68.868 0.015 0.000 0.866 160 T HN 1.674 nan 8.240 nan 0.000 0.444 161 G N -0.668 108.142 108.800 0.016 0.000 2.674 161 G HA2 0.251 4.477 3.960 0.443 0.000 0.686 161 G HA3 0.251 4.477 3.960 0.443 0.000 0.686 161 G C -0.930 173.988 174.900 0.029 0.000 1.195 161 G CA -0.285 44.826 45.100 0.018 0.000 0.776 161 G HN 1.146 nan 8.290 nan 0.000 0.654 162 I N 1.272 121.862 120.570 0.034 0.000 2.667 162 I HA 0.530 4.966 4.170 0.443 0.000 0.288 162 I C 0.635 176.796 176.117 0.074 0.000 1.267 162 I CA -0.228 61.107 61.300 0.058 0.000 1.055 162 I CB 1.757 39.802 38.000 0.076 0.000 1.294 162 I HN 1.274 nan 8.210 nan 0.000 0.429 163 S N 5.345 121.103 115.700 0.096 0.000 2.596 163 S HA 0.093 4.829 4.470 0.443 0.000 0.260 163 S C 0.856 175.582 174.600 0.210 0.000 1.336 163 S CA -0.184 58.099 58.200 0.138 0.000 0.993 163 S CB 0.617 63.895 63.200 0.130 0.000 0.923 163 S HN 0.683 nan 8.310 nan 0.000 0.567 164 F N 1.556 121.561 119.950 0.091 0.000 2.293 164 F HA -0.025 4.659 4.527 0.261 0.000 0.300 164 F C 2.218 178.146 175.800 0.214 0.000 1.086 164 F CA 1.805 59.905 58.000 0.167 0.000 1.375 164 F CB -1.155 37.912 39.000 0.111 0.000 1.045 164 F HN 0.703 nan 8.300 nan 0.000 0.516 165 T N 0.389 115.050 114.554 0.179 0.000 2.580 165 T HA -0.268 4.348 4.350 0.443 0.000 0.265 165 T C 1.718 176.448 174.700 0.051 0.000 1.063 165 T CA 2.125 64.283 62.100 0.096 0.000 1.170 165 T CB -0.476 68.469 68.868 0.128 0.000 0.863 165 T HN 0.422 nan 8.240 nan 0.000 0.418 166 E N 0.052 120.309 120.200 0.095 0.000 2.152 166 E HA -0.024 4.592 4.350 0.443 0.000 0.192 166 E C 1.886 178.550 176.600 0.106 0.000 0.983 166 E CA 0.560 57.019 56.400 0.098 0.000 0.818 166 E CB -0.250 29.492 29.700 0.070 0.000 0.758 166 E HN 0.489 nan 8.360 nan 0.000 0.467 167 F N 1.180 121.090 119.950 -0.066 0.000 2.269 167 F HA -0.141 4.527 4.527 0.235 0.000 0.301 167 F C 2.110 177.819 175.800 -0.152 0.000 1.082 167 F CA 1.083 59.026 58.000 -0.095 0.000 1.360 167 F CB 0.121 39.072 39.000 -0.082 0.000 1.041 167 F HN -0.171 nan 8.300 nan 0.000 0.512 168 S N -1.012 114.522 115.700 -0.278 0.000 2.496 168 S HA -0.096 4.640 4.470 0.443 0.000 0.224 168 S C 1.565 176.076 174.600 -0.148 0.000 0.996 168 S CA 0.277 58.283 58.200 -0.323 0.000 0.927 168 S CB -0.619 62.327 63.200 -0.424 0.000 0.774 168 S HN 0.610 nan 8.310 nan 0.000 0.524 169 Y N 3.586 123.788 120.300 -0.163 0.000 2.062 169 Y HA -0.384 4.425 4.550 0.431 0.000 0.276 169 Y C 2.237 178.088 175.900 -0.082 0.000 1.189 169 Y CA 2.401 60.448 58.100 -0.090 0.000 1.130 169 Y CB -0.552 37.876 38.460 -0.054 0.000 0.959 169 Y HN 0.394 nan 8.280 nan 0.000 0.499 170 M N -1.009 118.606 119.600 0.025 0.000 2.195 170 M HA -0.258 4.488 4.480 0.443 0.000 0.260 170 M C 1.721 177.917 176.300 -0.173 0.000 1.066 170 M CA 2.100 57.363 55.300 -0.062 0.000 1.089 170 M CB -0.448 32.078 32.600 -0.122 0.000 1.377 170 M HN 0.262 nan 8.290 nan 0.000 0.411 171 M N 1.053 120.526 119.600 -0.212 0.000 2.117 171 M HA -0.099 4.647 4.480 0.443 0.000 0.262 171 M C 2.309 178.687 176.300 0.131 0.000 1.065 171 M CA 1.592 56.816 55.300 -0.126 0.000 1.114 171 M CB -1.314 31.314 32.600 0.046 0.000 1.361 171 M HN 0.472 nan 8.290 nan 0.000 0.408 172 L N -0.248 121.020 121.223 0.075 0.000 1.989 172 L HA -0.268 4.338 4.340 0.443 0.000 0.211 172 L C 2.727 179.645 176.870 0.081 0.000 1.071 172 L CA 1.725 56.591 54.840 0.045 0.000 0.749 172 L CB -0.755 41.151 42.059 -0.254 0.000 0.890 172 L HN 0.410 nan 8.230 nan 0.000 0.431 173 Q N -0.322 119.420 119.800 -0.096 0.000 2.079 173 Q HA -0.198 4.408 4.340 0.443 0.000 0.200 173 Q C 2.250 178.363 176.000 0.188 0.000 0.974 173 Q CA 1.631 57.460 55.803 0.044 0.000 0.840 173 Q CB -0.050 28.702 28.738 0.022 0.000 0.898 173 Q HN 0.493 nan 8.270 nan 0.000 0.430 174 A N 0.127 123.037 122.820 0.150 0.000 1.892 174 A HA -0.261 4.325 4.320 0.443 0.000 0.218 174 A C 1.926 179.680 177.584 0.284 0.000 1.188 174 A CA 1.699 53.866 52.037 0.217 0.000 0.631 174 A CB -1.271 17.819 19.000 0.150 0.000 0.822 174 A HN 0.684 nan 8.150 nan 0.000 0.447 175 Y N 1.252 121.659 120.300 0.178 0.000 2.181 175 Y HA -0.218 4.599 4.550 0.446 0.000 0.288 175 Y C 1.984 178.008 175.900 0.207 0.000 1.146 175 Y CA 1.821 60.036 58.100 0.191 0.000 1.164 175 Y CB -0.300 38.318 38.460 0.263 0.000 0.982 175 Y HN 0.397 nan 8.280 nan 0.000 0.515 176 D N -0.464 120.100 120.400 0.273 0.000 2.104 176 D HA -0.232 4.674 4.640 0.443 0.000 0.194 176 D C 2.121 178.430 176.300 0.014 0.000 0.994 176 D CA 1.346 55.488 54.000 0.236 0.000 0.830 176 D CB -0.781 40.251 40.800 0.386 0.000 0.959 176 D HN 0.316 nan 8.370 nan 0.000 0.452 177 F N 1.398 121.348 119.950 -0.000 0.000 2.126 177 F HA -0.138 4.653 4.527 0.440 0.000 0.299 177 F C 2.164 177.904 175.800 -0.100 0.000 1.096 177 F CA 0.587 58.600 58.000 0.022 0.000 1.255 177 F CB -0.788 38.302 39.000 0.149 0.000 0.997 177 F HN -0.070 nan 8.300 nan 0.000 0.479 178 L N 0.541 121.737 121.223 -0.045 0.000 2.056 178 L HA -0.123 4.483 4.340 0.443 0.000 0.207 178 L C 2.543 179.259 176.870 -0.257 0.000 1.078 178 L CA 1.604 56.322 54.840 -0.205 0.000 0.749 178 L CB -0.711 41.224 42.059 -0.207 0.000 0.901 178 L HN -0.108 nan 8.230 nan 0.000 0.433 179 R N -0.383 119.810 120.500 -0.512 0.000 2.081 179 R HA -0.064 4.542 4.340 0.443 0.000 0.235 179 R C 2.285 178.264 176.300 -0.535 0.000 1.131 179 R CA 1.716 57.394 56.100 -0.704 0.000 0.960 179 R CB -0.726 28.770 30.300 -1.340 0.000 0.856 179 R HN 0.436 nan 8.270 nan 0.000 0.436 180 L N -0.721 120.232 121.223 -0.451 0.000 2.109 180 L HA -0.177 4.429 4.340 0.443 0.000 0.207 180 L C 2.383 179.201 176.870 -0.087 0.000 1.086 180 L CA 1.010 55.670 54.840 -0.301 0.000 0.760 180 L CB -0.510 41.316 42.059 -0.388 0.000 0.910 180 L HN 0.150 nan 8.230 nan 0.000 0.437 181 Y N 1.037 121.273 120.300 -0.106 0.000 2.145 181 Y HA -0.267 4.551 4.550 0.446 0.000 0.286 181 Y C 2.422 178.249 175.900 -0.122 0.000 1.145 181 Y CA 1.869 59.927 58.100 -0.072 0.000 1.148 181 Y CB 0.012 38.382 38.460 -0.149 0.000 0.981 181 Y HN 0.157 nan 8.280 nan 0.000 0.507 182 E N -0.910 119.286 120.200 -0.007 0.000 2.028 182 E HA -0.145 4.471 4.350 0.443 0.000 0.190 182 E C 2.149 178.659 176.600 -0.149 0.000 0.984 182 E CA 1.856 58.208 56.400 -0.079 0.000 0.800 182 E CB -0.213 29.455 29.700 -0.054 0.000 0.758 182 E HN 0.581 nan 8.360 nan 0.000 0.448 183 T N -1.432 113.015 114.554 -0.179 0.000 3.067 183 T HA 0.044 4.660 4.350 0.443 0.000 0.261 183 T C 1.343 175.965 174.700 -0.131 0.000 1.110 183 T CA 0.578 62.583 62.100 -0.158 0.000 1.113 183 T CB 0.256 69.004 68.868 -0.201 0.000 0.917 183 T HN -0.111 nan 8.240 nan 0.000 0.499 184 E N 0.248 120.365 120.200 -0.139 0.000 2.676 184 E HA 0.292 4.908 4.350 0.443 0.000 0.222 184 E C 1.272 177.812 176.600 -0.100 0.000 0.968 184 E CA 0.339 56.681 56.400 -0.097 0.000 1.090 184 E CB 0.651 30.304 29.700 -0.078 0.000 1.066 184 E HN 0.581 nan 8.360 nan 0.000 0.496 185 G N 1.963 110.661 108.800 -0.170 0.000 2.225 185 G HA2 -0.330 3.896 3.960 0.443 0.000 0.267 185 G HA3 -0.330 3.896 3.960 0.443 0.000 0.267 185 G C 0.561 175.361 174.900 -0.167 0.000 1.024 185 G CA 0.514 45.477 45.100 -0.228 0.000 0.784 185 G HN 0.387 nan 8.290 nan 0.000 0.507 186 C N 0.870 120.122 119.300 -0.080 0.000 2.657 186 C HA 0.536 5.262 4.460 0.443 0.000 0.404 186 C C 1.725 176.870 174.990 0.258 0.000 1.369 186 C CA -0.226 58.853 59.018 0.102 0.000 1.665 186 C CB -0.392 27.441 27.740 0.155 0.000 2.453 186 C HN 0.514 nan 8.230 nan 0.000 0.599 187 R N 3.181 123.832 120.500 0.252 0.000 2.437 187 R HA 0.272 4.878 4.340 0.443 0.000 0.257 187 R C -0.683 175.871 176.300 0.422 0.000 0.927 187 R CA -0.179 56.127 56.100 0.344 0.000 1.078 187 R CB 0.394 30.834 30.300 0.233 0.000 1.161 187 R HN 0.659 nan 8.270 nan 0.000 0.529 188 L N 0.367 121.781 121.223 0.318 0.000 2.482 188 L HA 0.368 4.974 4.340 0.443 0.000 0.263 188 L C -1.482 175.319 176.870 -0.115 0.000 0.957 188 L CA -0.467 54.474 54.840 0.169 0.000 0.836 188 L CB 2.315 44.379 42.059 0.008 0.000 1.324 188 L HN -0.106 nan 8.230 nan 0.000 0.406 189 Q N 4.823 124.427 119.800 -0.327 0.000 2.356 189 Q HA 0.751 5.357 4.340 0.443 0.000 0.270 189 Q C -1.505 174.222 176.000 -0.455 0.000 1.058 189 Q CA -0.826 54.544 55.803 -0.722 0.000 0.802 189 Q CB 2.305 30.299 28.738 -1.241 0.000 1.303 189 Q HN 0.808 nan 8.270 nan 0.000 0.444 190 I N -0.718 119.565 120.570 -0.478 0.000 3.002 190 I HA 1.018 5.454 4.170 0.443 0.000 0.310 190 I C -0.434 175.506 176.117 -0.295 0.000 1.087 190 I CA -0.747 60.380 61.300 -0.288 0.000 1.017 190 I CB 2.477 40.344 38.000 -0.221 0.000 1.226 190 I HN 0.699 nan 8.210 nan 0.000 0.443 191 G N 1.088 109.788 108.800 -0.167 0.000 2.441 191 G HA2 0.521 4.747 3.960 0.443 0.000 0.294 191 G HA3 0.521 4.747 3.960 0.443 0.000 0.294 191 G C -0.806 174.044 174.900 -0.084 0.000 1.393 191 G CA -0.344 44.655 45.100 -0.168 0.000 0.796 191 G HN 1.023 nan 8.290 nan 0.000 0.494 192 G N -0.599 108.153 108.800 -0.079 0.000 2.651 192 G HA2 0.410 4.636 3.960 0.443 0.000 0.260 192 G HA3 0.410 4.636 3.960 0.443 0.000 0.260 192 G C 1.335 176.229 174.900 -0.009 0.000 1.216 192 G CA 0.850 45.920 45.100 -0.050 0.000 0.913 192 G HN 0.929 nan 8.290 nan 0.000 0.535 193 S N 0.258 115.951 115.700 -0.012 0.000 2.374 193 S HA -0.200 4.536 4.470 0.443 0.000 0.227 193 S C 2.082 176.710 174.600 0.046 0.000 1.037 193 S CA 2.057 60.259 58.200 0.003 0.000 1.024 193 S CB -0.298 62.889 63.200 -0.022 0.000 0.861 193 S HN 0.835 nan 8.310 nan 0.000 0.456 194 D N 0.359 120.779 120.400 0.032 0.000 2.348 194 D HA -0.078 4.828 4.640 0.443 0.000 0.216 194 D C 1.443 177.780 176.300 0.063 0.000 0.970 194 D CA 0.548 54.571 54.000 0.040 0.000 0.889 194 D CB -0.344 40.462 40.800 0.009 0.000 0.912 194 D HN 0.272 nan 8.370 nan 0.000 0.524 195 Q N -0.887 118.956 119.800 0.071 0.000 2.360 195 Q HA 0.010 4.616 4.340 0.443 0.000 0.202 195 Q C 1.466 177.535 176.000 0.116 0.000 0.915 195 Q CA -0.180 55.660 55.803 0.062 0.000 0.943 195 Q CB -0.292 28.443 28.738 -0.005 0.000 1.064 195 Q HN 0.557 nan 8.270 nan 0.000 0.511 196 W N 1.533 122.823 121.300 -0.017 0.000 2.317 196 W HA -0.238 4.688 4.660 0.443 0.000 0.318 196 W C 1.678 178.211 176.519 0.024 0.000 1.227 196 W CA 2.028 59.375 57.345 0.003 0.000 1.269 196 W CB -0.426 29.034 29.460 0.001 0.000 1.155 196 W HN 0.231 nan 8.180 nan 0.000 0.484 197 G N 0.673 109.529 108.800 0.094 0.000 2.440 197 G HA2 -0.355 3.871 3.960 0.443 0.000 0.218 197 G HA3 -0.355 3.871 3.960 0.443 0.000 0.218 197 G C 1.284 176.151 174.900 -0.055 0.000 1.154 197 G CA 1.350 46.438 45.100 -0.019 0.000 0.767 197 G HN 0.249 nan 8.290 nan 0.000 0.552 198 N N 0.555 119.251 118.700 -0.007 0.000 2.244 198 N HA -0.009 4.997 4.740 0.443 0.000 0.183 198 N C 2.192 177.713 175.510 0.018 0.000 1.016 198 N CA 0.681 53.750 53.050 0.031 0.000 0.866 198 N CB -0.185 38.362 38.487 0.099 0.000 0.980 198 N HN 0.403 nan 8.380 nan 0.000 0.430 199 I N 0.608 121.140 120.570 -0.063 0.000 2.193 199 I HA -0.206 4.230 4.170 0.443 0.000 0.240 199 I C 2.393 178.467 176.117 -0.071 0.000 1.084 199 I CA 1.464 62.717 61.300 -0.078 0.000 1.365 199 I CB -0.805 37.080 38.000 -0.191 0.000 1.064 199 I HN 0.212 nan 8.210 nan 0.000 0.410 200 T N -0.362 114.010 114.554 -0.304 0.000 2.833 200 T HA -0.106 4.510 4.350 0.443 0.000 0.269 200 T C 1.964 176.678 174.700 0.024 0.000 1.054 200 T CA 1.044 62.995 62.100 -0.249 0.000 1.135 200 T CB -0.437 68.154 68.868 -0.461 0.000 0.869 200 T HN 0.336 nan 8.240 nan 0.000 0.466 201 A N 1.686 124.575 122.820 0.116 0.000 1.933 201 A HA 0.270 4.856 4.320 0.443 0.000 0.218 201 A C 2.732 180.472 177.584 0.260 0.000 1.175 201 A CA 1.560 53.774 52.037 0.295 0.000 0.628 201 A CB -1.556 17.541 19.000 0.161 0.000 0.814 201 A HN 0.626 nan 8.150 nan 0.000 0.444 202 G N -0.314 108.603 108.800 0.195 0.000 2.408 202 G HA2 -0.118 4.108 3.960 0.443 0.000 0.217 202 G HA3 -0.118 4.108 3.960 0.443 0.000 0.217 202 G C 1.530 176.362 174.900 -0.114 0.000 1.150 202 G CA 0.955 46.171 45.100 0.193 0.000 0.776 202 G HN 0.431 nan 8.290 nan 0.000 0.542 203 L N -0.188 120.952 121.223 -0.138 0.000 2.093 203 L HA 0.002 4.608 4.340 0.443 0.000 0.208 203 L C 2.782 179.490 176.870 -0.270 0.000 1.085 203 L CA 1.104 55.763 54.840 -0.301 0.000 0.755 203 L CB -0.214 41.723 42.059 -0.203 0.000 0.904 203 L HN 0.176 nan 8.230 nan 0.000 0.435 204 E N 0.509 120.616 120.200 -0.154 0.000 2.047 204 E HA -0.229 4.387 4.350 0.443 0.000 0.191 204 E C 1.967 178.352 176.600 -0.358 0.000 0.987 204 E CA 1.110 57.364 56.400 -0.244 0.000 0.799 204 E CB -0.255 29.301 29.700 -0.240 0.000 0.752 204 E HN 0.195 nan 8.360 nan 0.000 0.449 205 L N 0.373 121.468 121.223 -0.214 0.000 2.017 205 L HA -0.102 4.504 4.340 0.443 0.000 0.208 205 L C 2.129 178.758 176.870 -0.401 0.000 1.073 205 L CA 1.635 56.306 54.840 -0.281 0.000 0.745 205 L CB -0.585 41.501 42.059 0.046 0.000 0.894 205 L HN 0.245 nan 8.230 nan 0.000 0.432 206 I N -0.760 119.542 120.570 -0.447 0.000 2.142 206 I HA -0.335 4.101 4.170 0.443 0.000 0.240 206 I C 2.734 178.544 176.117 -0.512 0.000 1.078 206 I CA 1.656 62.599 61.300 -0.595 0.000 1.343 206 I CB -0.438 37.025 38.000 -0.894 0.000 1.046 206 I HN 0.298 nan 8.210 nan 0.000 0.405 207 R N 1.589 121.820 120.500 -0.448 0.000 2.094 207 R HA -0.228 4.378 4.340 0.443 0.000 0.239 207 R C 2.183 178.278 176.300 -0.342 0.000 1.137 207 R CA 1.884 57.770 56.100 -0.358 0.000 0.943 207 R CB -0.159 29.959 30.300 -0.303 0.000 0.850 207 R HN 0.256 nan 8.270 nan 0.000 0.433 208 K N -0.991 119.165 120.400 -0.407 0.000 2.442 208 K HA -0.041 4.545 4.320 0.443 0.000 0.198 208 K C 1.305 177.600 176.600 -0.509 0.000 1.042 208 K CA 1.441 57.462 56.287 -0.444 0.000 0.958 208 K CB 0.298 32.464 32.500 -0.556 0.000 0.766 208 K HN 0.308 nan 8.250 nan 0.000 0.474 209 T N -0.035 114.229 114.554 -0.484 0.000 2.990 209 T HA 0.105 4.721 4.350 0.443 0.000 0.249 209 T C 1.324 175.878 174.700 -0.242 0.000 1.039 209 T CA 0.251 62.122 62.100 -0.381 0.000 1.036 209 T CB 0.402 69.041 68.868 -0.382 0.000 0.994 209 T HN 0.026 nan 8.240 nan 0.000 0.489 210 K N 0.553 120.799 120.400 -0.257 0.000 2.412 210 K HA 0.425 5.011 4.320 0.443 0.000 0.201 210 K C 1.295 177.800 176.600 -0.159 0.000 1.275 210 K CA 0.686 56.862 56.287 -0.185 0.000 0.910 210 K CB -0.286 32.095 32.500 -0.197 0.000 1.346 210 K HN 0.359 nan 8.250 nan 0.000 0.490 215 A N -0.039 122.496 122.820 -0.474 0.000 2.423 215 A HA 0.985 5.571 4.320 0.443 0.000 0.304 215 A C -1.149 176.080 177.584 -0.593 0.000 1.104 215 A CA -0.645 51.209 52.037 -0.305 0.000 0.757 215 A CB 1.094 19.970 19.000 -0.207 0.000 1.313 215 A HN 0.547 nan 8.150 nan 0.000 0.423 216 F N -0.571 119.484 119.950 0.174 0.000 2.664 216 F HA 0.781 5.575 4.527 0.444 0.000 0.329 216 F C 0.712 176.605 175.800 0.156 0.000 1.090 216 F CA -0.436 57.643 58.000 0.132 0.000 0.978 216 F CB 2.437 41.499 39.000 0.102 0.000 1.378 216 F HN 0.823 nan 8.300 nan 0.000 0.495 217 G N 0.802 109.782 108.800 0.300 0.000 2.682 217 G HA2 0.649 4.875 3.960 0.443 0.000 0.300 217 G HA3 0.649 4.875 3.960 0.443 0.000 0.300 217 G C -2.508 172.529 174.900 0.229 0.000 1.391 217 G CA -0.662 44.521 45.100 0.137 0.000 0.990 217 G HN 0.734 nan 8.290 nan 0.000 0.501 218 L N 1.738 123.057 121.223 0.161 0.000 2.431 218 L HA 0.859 5.465 4.340 0.443 0.000 0.266 218 L C -0.059 176.900 176.870 0.148 0.000 0.978 218 L CA -0.560 54.397 54.840 0.195 0.000 0.822 218 L CB 2.580 44.726 42.059 0.146 0.000 1.310 218 L HN 0.749 nan 8.230 nan 0.000 0.409 219 T N 2.336 116.997 114.554 0.178 0.000 2.887 219 T HA 0.625 5.241 4.350 0.443 0.000 0.288 219 T C -0.320 174.381 174.700 0.002 0.000 1.021 219 T CA -0.817 61.343 62.100 0.100 0.000 1.000 219 T CB 1.571 70.545 68.868 0.177 0.000 1.034 219 T HN 0.325 nan 8.240 nan 0.000 0.467 220 I N 3.695 124.236 120.570 -0.048 0.000 2.440 220 I HA 0.415 4.851 4.170 0.443 0.000 0.294 220 I C -1.995 174.042 176.117 -0.133 0.000 0.995 220 I CA -2.763 58.459 61.300 -0.129 0.000 1.306 220 I CB 1.196 39.100 38.000 -0.159 0.000 1.407 220 I HN 0.533 nan 8.210 nan 0.000 0.501 221 P HA 0.162 nan 4.420 nan 0.000 0.276 221 P C -0.360 176.871 177.300 -0.116 0.000 1.244 221 P CA -0.649 62.375 63.100 -0.128 0.000 0.801 221 P CB 1.466 33.095 31.700 -0.119 0.000 1.006 222 L N 2.202 123.394 121.223 -0.053 0.000 2.499 222 L HA 0.040 4.646 4.340 0.443 0.000 0.273 222 L C -0.013 176.867 176.870 0.016 0.000 1.195 222 L CA -0.199 54.634 54.840 -0.012 0.000 0.882 222 L CB 0.543 42.607 42.059 0.008 0.000 1.133 222 L HN 0.129 nan 8.230 nan 0.000 0.483 223 V N 4.335 124.254 119.914 0.009 0.000 2.479 223 V HA 0.061 4.447 4.120 0.443 0.000 0.281 223 V C 0.844 176.993 176.094 0.092 0.000 1.031 223 V CA -0.208 62.103 62.300 0.018 0.000 1.038 223 V CB 0.763 32.344 31.823 -0.404 0.000 0.981 223 V HN 0.912 nan 8.190 nan 0.000 0.478 224 T N 3.227 117.864 114.554 0.139 0.000 2.927 224 T HA 0.625 5.241 4.350 0.443 0.000 0.281 224 T C -0.500 174.320 174.700 0.199 0.000 0.998 224 T CA -0.964 61.219 62.100 0.139 0.000 1.019 224 T CB 1.564 70.473 68.868 0.069 0.000 1.061 224 T HN 0.589 nan 8.240 nan 0.000 0.518 225 K N 0.157 120.646 120.400 0.149 0.000 2.316 225 K HA 0.653 5.239 4.320 0.443 0.000 0.251 225 K C 0.903 177.517 176.600 0.024 0.000 0.934 225 K CA -0.985 55.370 56.287 0.113 0.000 0.802 225 K CB 2.020 34.609 32.500 0.148 0.000 1.171 225 K HN 0.638 nan 8.250 nan 0.000 0.426 226 A N 1.661 124.465 122.820 -0.027 0.000 2.015 226 A HA -0.160 4.426 4.320 0.443 0.000 0.219 226 A C 1.471 179.040 177.584 -0.024 0.000 1.163 226 A CA 1.880 53.892 52.037 -0.041 0.000 0.646 226 A CB -0.402 18.557 19.000 -0.069 0.000 0.806 226 A HN 0.891 nan 8.150 nan 0.000 0.448 227 D N -1.352 119.038 120.400 -0.016 0.000 2.363 227 D HA 0.168 5.074 4.640 0.443 0.000 0.220 227 D C 1.195 177.495 176.300 -0.001 0.000 0.994 227 D CA 0.979 54.972 54.000 -0.011 0.000 0.890 227 D CB -0.799 39.993 40.800 -0.013 0.000 0.906 227 D HN 0.817 nan 8.370 nan 0.000 0.530 228 G N 0.316 109.122 108.800 0.011 0.000 2.176 228 G HA2 -0.259 3.967 3.960 0.443 0.000 0.252 228 G HA3 -0.259 3.967 3.960 0.443 0.000 0.252 228 G C 0.422 175.335 174.900 0.022 0.000 1.024 228 G CA 0.833 45.942 45.100 0.016 0.000 0.755 228 G HN 0.826 nan 8.290 nan 0.000 0.507 229 T N -3.284 111.289 114.554 0.032 0.000 2.884 229 T HA 0.677 5.293 4.350 0.443 0.000 0.277 229 T C 0.141 174.873 174.700 0.055 0.000 0.976 229 T CA 0.078 62.195 62.100 0.027 0.000 0.956 229 T CB 1.907 70.782 68.868 0.012 0.000 1.113 229 T HN 0.629 nan 8.240 nan 0.000 0.554 230 K N 1.316 121.736 120.400 0.033 0.000 2.338 230 K HA 0.265 4.851 4.320 0.443 0.000 0.290 230 K C -0.321 176.318 176.600 0.064 0.000 1.069 230 K CA -0.735 55.577 56.287 0.042 0.000 0.941 230 K CB -1.263 31.227 32.500 -0.017 0.000 1.023 230 K HN 0.550 nan 8.250 nan 0.000 0.477 231 F N 3.047 123.012 119.950 0.026 0.000 2.608 231 F HA 0.338 5.131 4.527 0.442 0.000 0.380 231 F C 1.469 177.244 175.800 -0.043 0.000 1.083 231 F CA 1.635 59.666 58.000 0.052 0.000 1.266 231 F CB 0.245 39.306 39.000 0.102 0.000 1.076 231 F HN 0.874 nan 8.300 nan 0.000 0.574 232 G N 2.517 110.696 108.800 -1.036 0.000 2.205 232 G HA2 -0.266 3.960 3.960 0.443 0.000 0.261 232 G HA3 -0.266 3.960 3.960 0.443 0.000 0.261 232 G C 0.287 174.813 174.900 -0.624 0.000 0.980 232 G CA 0.259 44.717 45.100 -1.070 0.000 0.632 232 G HN 1.135 nan 8.290 nan 0.000 0.533 233 K N 1.174 121.355 120.400 -0.365 0.000 2.171 233 K HA 0.671 5.257 4.320 0.443 0.000 0.274 233 K C 0.562 177.047 176.600 -0.193 0.000 1.110 233 K CA 0.803 56.938 56.287 -0.254 0.000 0.952 233 K CB -0.150 32.256 32.500 -0.156 0.000 1.309 233 K HN 0.525 nan 8.250 nan 0.000 0.414 234 T N 1.141 115.555 114.554 -0.234 0.000 2.912 234 T HA 0.468 5.084 4.350 0.443 0.000 0.280 234 T C 1.905 176.534 174.700 -0.118 0.000 0.989 234 T CA 0.159 62.167 62.100 -0.154 0.000 0.995 234 T CB 1.534 70.288 68.868 -0.191 0.000 1.077 234 T HN 0.712 nan 8.240 nan 0.000 0.531 235 E N 0.313 120.467 120.200 -0.078 0.000 2.216 235 E HA 0.054 4.670 4.350 0.443 0.000 0.192 235 E C 2.453 179.022 176.600 -0.051 0.000 0.988 235 E CA 1.418 57.785 56.400 -0.056 0.000 0.834 235 E CB -1.289 28.388 29.700 -0.037 0.000 0.772 235 E HN 0.793 nan 8.360 nan 0.000 0.479 236 S N -0.425 115.239 115.700 -0.060 0.000 2.402 236 S HA 0.421 5.157 4.470 0.443 0.000 0.229 236 S C 1.685 176.252 174.600 -0.056 0.000 1.021 236 S CA 1.644 59.816 58.200 -0.047 0.000 0.974 236 S CB -0.224 62.944 63.200 -0.053 0.000 0.800 236 S HN 1.692 nan 8.310 nan 0.000 0.484 237 G N -1.020 107.712 108.800 -0.113 0.000 2.422 237 G HA2 0.118 4.344 3.960 0.443 0.000 0.607 237 G HA3 0.118 4.344 3.960 0.443 0.000 0.607 237 G C -0.301 174.434 174.900 -0.275 0.000 1.270 237 G CA -0.388 44.631 45.100 -0.135 0.000 0.992 237 G HN 0.617 nan 8.290 nan 0.000 0.499 238 T N 1.017 115.323 114.554 -0.415 0.000 2.946 238 T HA 0.330 4.946 4.350 0.443 0.000 0.312 238 T C 0.950 175.191 174.700 -0.765 0.000 1.066 238 T CA 0.304 61.930 62.100 -0.791 0.000 1.138 238 T CB 0.237 68.276 68.868 -1.381 0.000 1.014 238 T HN 0.540 nan 8.240 nan 0.000 0.544 239 I N 3.412 123.515 120.570 -0.779 0.000 2.282 239 I HA 0.220 4.656 4.170 0.443 0.000 0.290 239 I C 0.047 176.000 176.117 -0.273 0.000 1.090 239 I CA -0.984 60.006 61.300 -0.516 0.000 1.231 239 I CB -0.564 36.900 38.000 -0.893 0.000 1.434 239 I HN 0.680 nan 8.210 nan 0.000 0.487 240 W N 5.662 127.004 121.300 0.070 0.000 2.183 240 W HA 0.306 5.231 4.660 0.442 0.000 0.348 240 W C 1.250 177.888 176.519 0.200 0.000 1.257 240 W CA -0.652 56.775 57.345 0.136 0.000 1.324 240 W CB 0.566 30.071 29.460 0.074 0.000 1.144 240 W HN 0.312 nan 8.180 nan 0.000 0.622 241 L N 0.783 122.253 121.223 0.412 0.000 2.567 241 L HA 0.064 4.670 4.340 0.443 0.000 0.225 241 L C 0.452 177.437 176.870 0.193 0.000 1.119 241 L CA 0.202 55.170 54.840 0.214 0.000 0.871 241 L CB -0.470 41.702 42.059 0.190 0.000 1.036 241 L HN 0.356 nan 8.230 nan 0.000 0.459 242 D N 1.592 122.138 120.400 0.242 0.000 2.280 242 D HA 0.013 4.919 4.640 0.443 0.000 0.243 242 D C 1.119 177.519 176.300 0.166 0.000 1.129 242 D CA -0.251 53.830 54.000 0.136 0.000 0.848 242 D CB 1.368 42.181 40.800 0.021 0.000 1.107 242 D HN 0.147 nan 8.370 nan 0.000 0.471 243 K N 2.857 123.344 120.400 0.145 0.000 2.515 243 K HA -0.063 4.523 4.320 0.443 0.000 0.196 243 K C 0.633 177.243 176.600 0.017 0.000 1.038 243 K CA 0.970 57.281 56.287 0.040 0.000 0.967 243 K CB 0.195 32.645 32.500 -0.082 0.000 0.780 243 K HN 0.409 nan 8.250 nan 0.000 0.483 244 E N 0.607 120.817 120.200 0.018 0.000 2.452 244 E HA 0.036 4.651 4.350 0.443 0.000 0.197 244 E C 1.098 177.694 176.600 -0.007 0.000 1.022 244 E CA 0.197 56.596 56.400 -0.002 0.000 0.890 244 E CB 0.452 30.139 29.700 -0.022 0.000 0.918 244 E HN 0.370 nan 8.360 nan 0.000 0.496 245 K N -0.206 120.199 120.400 0.008 0.000 2.262 245 K HA 0.118 4.704 4.320 0.443 0.000 0.200 245 K C 0.402 177.100 176.600 0.163 0.000 1.058 245 K CA 0.675 56.961 56.287 -0.002 0.000 0.974 245 K CB 0.886 33.245 32.500 -0.236 0.000 0.910 245 K HN -0.192 nan 8.250 nan 0.000 0.484 246 T N 2.111 116.797 114.554 0.220 0.000 2.930 246 T HA 0.139 4.755 4.350 0.443 0.000 0.313 246 T C -0.573 174.232 174.700 0.175 0.000 1.019 246 T CA -0.587 61.658 62.100 0.241 0.000 1.004 246 T CB 1.416 70.481 68.868 0.329 0.000 0.987 246 T HN 0.205 nan 8.240 nan 0.000 0.456 247 S N 3.797 119.575 115.700 0.130 0.000 2.573 247 S HA 0.194 4.930 4.470 0.443 0.000 0.277 247 S C -1.673 172.970 174.600 0.071 0.000 1.346 247 S CA -0.859 57.383 58.200 0.069 0.000 1.034 247 S CB 0.685 63.959 63.200 0.123 0.000 0.879 247 S HN 0.261 nan 8.310 nan 0.000 0.528 248 P HA -0.147 nan 4.420 nan 0.000 0.216 248 P C 1.176 178.634 177.300 0.262 0.000 1.150 248 P CA 1.226 64.282 63.100 -0.074 0.000 0.843 248 P CB -0.168 31.402 31.700 -0.216 0.000 0.787 249 Y N 1.163 121.539 120.300 0.128 0.000 2.163 249 Y HA -0.167 4.650 4.550 0.444 0.000 0.288 249 Y C 1.955 178.019 175.900 0.272 0.000 1.136 249 Y CA 1.584 59.784 58.100 0.167 0.000 1.147 249 Y CB -0.822 37.682 38.460 0.075 0.000 0.987 249 Y HN -0.014 nan 8.280 nan 0.000 0.509 250 E N -0.521 119.622 120.200 -0.096 0.000 2.106 250 E HA -0.176 4.440 4.350 0.443 0.000 0.192 250 E C 1.976 178.625 176.600 0.081 0.000 0.984 250 E CA 1.229 57.555 56.400 -0.123 0.000 0.806 250 E CB -0.480 29.238 29.700 0.029 0.000 0.750 250 E HN 0.528 nan 8.360 nan 0.000 0.458 251 F N 0.813 120.836 119.950 0.122 0.000 2.069 251 F HA -0.302 4.491 4.527 0.443 0.000 0.298 251 F C 2.317 178.358 175.800 0.402 0.000 1.113 251 F CA 1.752 59.919 58.000 0.278 0.000 1.214 251 F CB -0.465 38.807 39.000 0.454 0.000 0.978 251 F HN 0.015 nan 8.300 nan 0.000 0.474 252 Y N 0.988 121.533 120.300 0.407 0.000 2.128 252 Y HA -0.302 4.514 4.550 0.443 0.000 0.284 252 Y C 2.542 178.518 175.900 0.127 0.000 1.154 252 Y CA 2.188 60.475 58.100 0.312 0.000 1.149 252 Y CB -0.575 38.044 38.460 0.265 0.000 0.976 252 Y HN 0.128 nan 8.280 nan 0.000 0.505 253 Q N -0.463 119.371 119.800 0.057 0.000 2.084 253 Q HA -0.205 4.401 4.340 0.443 0.000 0.202 253 Q C 2.261 178.157 176.000 -0.174 0.000 0.978 253 Q CA 1.772 57.508 55.803 -0.112 0.000 0.844 253 Q CB -0.980 27.634 28.738 -0.207 0.000 0.898 253 Q HN 0.649 nan 8.270 nan 0.000 0.426 254 F N -0.042 119.714 119.950 -0.323 0.000 2.065 254 F HA -0.270 4.523 4.527 0.444 0.000 0.298 254 F C 1.751 177.245 175.800 -0.510 0.000 1.112 254 F CA 1.748 59.444 58.000 -0.507 0.000 1.212 254 F CB -0.586 37.964 39.000 -0.750 0.000 0.975 254 F HN 0.056 nan 8.300 nan 0.000 0.476 255 W N 0.163 121.183 121.300 -0.467 0.000 2.381 255 W HA -0.112 4.813 4.660 0.443 0.000 0.301 255 W C 2.457 178.740 176.519 -0.392 0.000 1.205 255 W CA 0.977 58.043 57.345 -0.465 0.000 1.285 255 W CB -0.687 28.592 29.460 -0.302 0.000 1.133 255 W HN 0.053 nan 8.180 nan 0.000 0.521 256 I N 1.038 121.487 120.570 -0.202 0.000 2.335 256 I HA -0.308 4.128 4.170 0.443 0.000 0.251 256 I C 1.155 177.168 176.117 -0.173 0.000 1.129 256 I CA 1.641 62.806 61.300 -0.226 0.000 1.402 256 I CB -0.326 37.470 38.000 -0.339 0.000 1.069 256 I HN 0.018 nan 8.210 nan 0.000 0.424 257 N N -0.433 118.132 118.700 -0.226 0.000 2.434 257 N HA 0.000 5.006 4.740 0.443 0.000 0.196 257 N C -0.122 175.243 175.510 -0.242 0.000 1.183 257 N CA -0.091 52.832 53.050 -0.212 0.000 0.849 257 N CB 0.037 38.392 38.487 -0.220 0.000 0.992 257 N HN 0.237 nan 8.380 nan 0.000 0.460 258 T N 0.800 115.219 114.554 -0.225 0.000 2.916 258 T HA -0.059 4.557 4.350 0.443 0.000 0.303 258 T C 0.071 174.675 174.700 -0.159 0.000 1.025 258 T CA -0.047 61.942 62.100 -0.185 0.000 1.142 258 T CB 0.857 69.691 68.868 -0.058 0.000 0.947 258 T HN 0.104 nan 8.240 nan 0.000 0.544 259 D N 1.728 122.025 120.400 -0.172 0.000 2.382 259 D HA 0.029 4.935 4.640 0.443 0.000 0.245 259 D C 0.923 177.123 176.300 -0.165 0.000 1.120 259 D CA -0.583 53.330 54.000 -0.146 0.000 0.890 259 D CB 0.845 41.568 40.800 -0.129 0.000 1.201 259 D HN 0.352 nan 8.370 nan 0.000 0.433 260 D N 2.819 123.145 120.400 -0.123 0.000 2.172 260 D HA -0.193 4.713 4.640 0.443 0.000 0.196 260 D C 1.886 178.103 176.300 -0.138 0.000 0.999 260 D CA 1.205 55.137 54.000 -0.112 0.000 0.856 260 D CB 0.082 40.834 40.800 -0.080 0.000 0.934 260 D HN 0.441 nan 8.370 nan 0.000 0.453 261 R N 0.173 120.586 120.500 -0.144 0.000 2.120 261 R HA -0.077 4.529 4.340 0.443 0.000 0.234 261 R C 1.492 177.651 176.300 -0.235 0.000 1.123 261 R CA 1.289 57.296 56.100 -0.155 0.000 0.975 261 R CB 0.098 30.321 30.300 -0.128 0.000 0.866 261 R HN 0.233 nan 8.270 nan 0.000 0.446 262 D N -0.823 119.373 120.400 -0.340 0.000 2.323 262 D HA -0.044 4.862 4.640 0.443 0.000 0.218 262 D C 1.807 177.691 176.300 -0.692 0.000 0.973 262 D CA 0.364 53.987 54.000 -0.628 0.000 0.890 262 D CB -0.420 39.825 40.800 -0.926 0.000 1.011 262 D HN -0.052 nan 8.370 nan 0.000 0.499 263 V N 2.137 121.788 119.914 -0.439 0.000 2.277 263 V HA -0.285 4.101 4.120 0.443 0.000 0.255 263 V C 2.178 178.169 176.094 -0.172 0.000 1.074 263 V CA 1.515 63.671 62.300 -0.239 0.000 1.058 263 V CB -0.302 31.445 31.823 -0.127 0.000 0.656 263 V HN 0.142 nan 8.190 nan 0.000 0.449 264 I N -0.268 120.190 120.570 -0.186 0.000 2.394 264 I HA -0.171 4.265 4.170 0.443 0.000 0.251 264 I C 2.524 178.508 176.117 -0.222 0.000 1.136 264 I CA 2.011 63.220 61.300 -0.152 0.000 1.425 264 I CB -1.497 36.431 38.000 -0.120 0.000 1.079 264 I HN 0.427 nan 8.210 nan 0.000 0.425 265 R N 0.407 120.717 120.500 -0.317 0.000 2.092 265 R HA -0.189 4.417 4.340 0.443 0.000 0.231 265 R C 2.360 178.391 176.300 -0.448 0.000 1.119 265 R CA 1.413 57.229 56.100 -0.474 0.000 0.970 265 R CB -0.206 29.778 30.300 -0.527 0.000 0.864 265 R HN 0.150 nan 8.270 nan 0.000 0.440 266 Y N 0.966 121.065 120.300 -0.336 0.000 2.293 266 Y HA -0.084 4.732 4.550 0.444 0.000 0.291 266 Y C 2.121 178.030 175.900 0.016 0.000 1.137 266 Y CA 0.499 58.577 58.100 -0.036 0.000 1.202 266 Y CB -0.638 38.002 38.460 0.301 0.000 0.990 266 Y HN 0.059 nan 8.280 nan 0.000 0.537 267 L N -0.200 121.082 121.223 0.098 0.000 2.093 267 L HA -0.201 4.405 4.340 0.443 0.000 0.208 267 L C 2.311 179.170 176.870 -0.018 0.000 1.085 267 L CA 1.383 56.252 54.840 0.049 0.000 0.755 267 L CB -0.424 41.652 42.059 0.028 0.000 0.904 267 L HN 0.088 nan 8.230 nan 0.000 0.435 268 K N -1.056 119.278 120.400 -0.109 0.000 2.062 268 K HA -0.142 4.444 4.320 0.443 0.000 0.205 268 K C 2.154 178.692 176.600 -0.102 0.000 1.051 268 K CA 1.188 57.371 56.287 -0.174 0.000 0.941 268 K CB -0.158 32.123 32.500 -0.365 0.000 0.719 268 K HN 0.141 nan 8.250 nan 0.000 0.440 269 Y N -0.129 119.931 120.300 -0.400 0.000 2.153 269 Y HA -0.064 4.752 4.550 0.444 0.000 0.289 269 Y C 1.857 177.331 175.900 -0.709 0.000 1.127 269 Y CA 0.702 58.402 58.100 -0.666 0.000 1.131 269 Y CB -0.536 37.222 38.460 -1.170 0.000 0.995 269 Y HN -0.054 nan 8.280 nan 0.000 0.505 270 F N -0.408 119.560 119.950 0.029 0.000 2.727 270 F HA 0.201 4.994 4.527 0.443 0.000 0.302 270 F C 0.960 176.699 175.800 -0.102 0.000 1.097 270 F CA 0.017 57.978 58.000 -0.065 0.000 1.330 270 F CB -0.488 38.422 39.000 -0.149 0.000 1.084 270 F HN -0.157 nan 8.300 nan 0.000 0.578 271 T N -3.912 110.626 114.554 -0.026 0.000 2.930 271 T HA 0.437 5.053 4.350 0.443 0.000 0.290 271 T C -0.160 174.418 174.700 -0.204 0.000 1.052 271 T CA -0.462 61.641 62.100 0.005 0.000 1.017 271 T CB 1.290 70.202 68.868 0.074 0.000 1.137 271 T HN -0.062 nan 8.240 nan 0.000 0.511 272 F N 0.700 120.701 119.950 0.084 0.000 2.639 272 F HA 0.430 5.223 4.527 0.443 0.000 0.300 272 F C 0.588 176.433 175.800 0.075 0.000 1.109 272 F CA -0.699 57.348 58.000 0.078 0.000 1.335 272 F CB 0.006 39.050 39.000 0.073 0.000 1.014 272 F HN 0.246 nan 8.300 nan 0.000 0.537 273 L N 0.526 121.843 121.223 0.157 0.000 2.439 273 L HA 0.174 4.780 4.340 0.443 0.000 0.269 273 L C 1.128 178.069 176.870 0.119 0.000 1.179 273 L CA -0.466 54.451 54.840 0.127 0.000 0.828 273 L CB 0.662 42.786 42.059 0.107 0.000 1.106 273 L HN 0.200 nan 8.230 nan 0.000 0.467 274 S N 1.854 117.609 115.700 0.091 0.000 2.626 274 S HA 0.065 4.801 4.470 0.443 0.000 0.257 274 S C 0.901 175.535 174.600 0.056 0.000 1.288 274 S CA -0.461 57.769 58.200 0.050 0.000 0.980 274 S CB 1.020 64.224 63.200 0.005 0.000 0.975 274 S HN 0.690 nan 8.310 nan 0.000 0.577 275 K N 0.308 120.646 120.400 -0.102 0.000 2.057 275 K HA -0.095 4.491 4.320 0.443 0.000 0.206 275 K C 2.292 178.843 176.600 -0.083 0.000 1.050 275 K CA 1.455 57.562 56.287 -0.299 0.000 0.935 275 K CB -0.389 31.622 32.500 -0.815 0.000 0.715 275 K HN 0.641 nan 8.250 nan 0.000 0.439 276 E N 0.521 120.663 120.200 -0.096 0.000 2.150 276 E HA -0.160 4.456 4.350 0.443 0.000 0.193 276 E C 1.778 178.383 176.600 0.007 0.000 0.985 276 E CA 1.546 57.919 56.400 -0.045 0.000 0.814 276 E CB -0.212 29.454 29.700 -0.055 0.000 0.752 276 E HN 0.536 nan 8.360 nan 0.000 0.466 277 E N -0.081 120.137 120.200 0.029 0.000 2.076 277 E HA 0.008 4.624 4.350 0.443 0.000 0.190 277 E C 2.218 178.860 176.600 0.070 0.000 0.979 277 E CA 0.916 57.345 56.400 0.048 0.000 0.807 277 E CB -0.180 29.553 29.700 0.055 0.000 0.761 277 E HN 0.359 nan 8.360 nan 0.000 0.454 278 I N 1.423 122.060 120.570 0.111 0.000 2.226 278 I HA -0.254 4.182 4.170 0.443 0.000 0.245 278 I C 2.188 178.381 176.117 0.127 0.000 1.100 278 I CA 1.234 62.621 61.300 0.145 0.000 1.374 278 I CB -0.195 37.954 38.000 0.249 0.000 1.057 278 I HN 0.095 nan 8.210 nan 0.000 0.413 279 E N 0.983 121.260 120.200 0.129 0.000 2.051 279 E HA -0.226 4.390 4.350 0.443 0.000 0.192 279 E C 2.402 179.034 176.600 0.054 0.000 0.991 279 E CA 1.303 57.761 56.400 0.097 0.000 0.799 279 E CB -0.245 29.497 29.700 0.069 0.000 0.748 279 E HN 0.510 nan 8.360 nan 0.000 0.449 280 A N 1.263 124.107 122.820 0.041 0.000 1.892 280 A HA -0.220 4.366 4.320 0.443 0.000 0.218 280 A C 2.194 179.794 177.584 0.027 0.000 1.188 280 A CA 1.364 53.418 52.037 0.028 0.000 0.631 280 A CB -0.789 18.227 19.000 0.025 0.000 0.822 280 A HN 0.182 nan 8.150 nan 0.000 0.447 281 L N -1.198 120.045 121.223 0.033 0.000 2.201 281 L HA -0.169 4.437 4.340 0.443 0.000 0.212 281 L C 2.557 179.436 176.870 0.015 0.000 1.105 281 L CA 1.556 56.411 54.840 0.025 0.000 0.775 281 L CB -0.301 41.776 42.059 0.031 0.000 0.913 281 L HN 0.607 nan 8.230 nan 0.000 0.440 282 E N -0.284 119.928 120.200 0.021 0.000 2.072 282 E HA -0.257 4.359 4.350 0.443 0.000 0.191 282 E C 2.157 178.760 176.600 0.004 0.000 0.985 282 E CA 1.104 57.510 56.400 0.009 0.000 0.801 282 E CB 0.188 29.901 29.700 0.021 0.000 0.750 282 E HN 0.395 nan 8.360 nan 0.000 0.452 283 Q N -0.220 119.586 119.800 0.010 0.000 2.083 283 Q HA -0.097 4.509 4.340 0.443 0.000 0.198 283 Q C 2.274 178.276 176.000 0.003 0.000 0.969 283 Q CA 2.134 57.941 55.803 0.006 0.000 0.838 283 Q CB -0.204 28.540 28.738 0.009 0.000 0.900 283 Q HN 0.459 nan 8.270 nan 0.000 0.436 284 E N 0.621 120.824 120.200 0.006 0.000 2.150 284 E HA -0.103 4.513 4.350 0.443 0.000 0.193 284 E C 1.737 178.336 176.600 -0.001 0.000 0.985 284 E CA 1.186 57.589 56.400 0.005 0.000 0.814 284 E CB -0.751 28.955 29.700 0.010 0.000 0.752 284 E HN 0.322 nan 8.360 nan 0.000 0.466 285 L N 0.023 121.242 121.223 -0.005 0.000 2.141 285 L HA 0.051 4.657 4.340 0.443 0.000 0.209 285 L C 2.468 179.328 176.870 -0.017 0.000 1.094 285 L CA 2.379 57.210 54.840 -0.015 0.000 0.763 285 L CB -0.237 41.807 42.059 -0.024 0.000 0.908 285 L HN 0.322 nan 8.230 nan 0.000 0.437 286 R N -0.837 119.656 120.500 -0.013 0.000 2.057 286 R HA -0.117 4.489 4.340 0.443 0.000 0.229 286 R C 2.176 178.470 176.300 -0.010 0.000 1.136 286 R CA 1.589 57.681 56.100 -0.013 0.000 0.952 286 R CB -0.165 30.130 30.300 -0.009 0.000 0.848 286 R HN 0.362 nan 8.270 nan 0.000 0.430 287 E N -0.944 119.253 120.200 -0.006 0.000 2.158 287 E HA 0.082 4.698 4.350 0.443 0.000 0.191 287 E C 0.188 176.786 176.600 -0.003 0.000 0.982 287 E CA 0.852 57.250 56.400 -0.004 0.000 0.823 287 E CB 0.815 30.514 29.700 -0.001 0.000 0.766 287 E HN 0.535 nan 8.360 nan 0.000 0.468 288 A N 0.668 123.486 122.820 -0.003 0.000 3.370 288 A HA 0.404 4.990 4.320 0.443 0.000 0.295 288 A C -2.121 175.461 177.584 -0.005 0.000 1.030 288 A CA -0.927 51.109 52.037 -0.002 0.000 0.883 288 A CB 0.591 19.592 19.000 0.002 0.000 1.191 288 A HN 0.106 nan 8.150 nan 0.000 0.507 289 P HA 0.060 nan 4.420 nan 0.000 0.237 289 P C 0.929 178.222 177.300 -0.013 0.000 1.178 289 P CA 1.610 64.701 63.100 -0.015 0.000 0.766 289 P CB 0.266 31.953 31.700 -0.021 0.000 0.876 290 E N 0.413 120.609 120.200 -0.008 0.000 2.447 290 E HA -0.005 4.611 4.350 0.443 0.000 0.195 290 E C 2.013 178.613 176.600 0.001 0.000 1.028 290 E CA 0.386 56.783 56.400 -0.005 0.000 0.876 290 E CB -0.773 28.925 29.700 -0.003 0.000 0.885 290 E HN 0.048 nan 8.360 nan 0.000 0.500 291 K N -0.385 120.016 120.400 0.003 0.000 2.057 291 K HA -0.018 4.568 4.320 0.443 0.000 0.206 291 K C 0.994 177.601 176.600 0.011 0.000 1.050 291 K CA 0.719 57.012 56.287 0.010 0.000 0.935 291 K CB -0.285 32.221 32.500 0.011 0.000 0.715 291 K HN 0.527 nan 8.250 nan 0.000 0.439 292 R N -2.200 118.301 120.500 0.002 0.000 3.527 292 R HA -0.191 4.415 4.340 0.443 0.000 0.288 292 R C 1.003 177.306 176.300 0.006 0.000 1.146 292 R CA 0.572 56.670 56.100 -0.003 0.000 0.778 292 R CB -2.316 27.983 30.300 -0.002 0.000 1.289 292 R HN 0.455 nan 8.270 nan 0.000 0.454 293 A N 0.160 122.986 122.820 0.010 0.000 1.933 293 A HA 0.024 4.610 4.320 0.443 0.000 0.218 293 A C 2.208 179.802 177.584 0.018 0.000 1.175 293 A CA 1.769 53.818 52.037 0.019 0.000 0.628 293 A CB -0.222 18.790 19.000 0.019 0.000 0.814 293 A HN 0.572 nan 8.150 nan 0.000 0.444 294 A N -1.088 121.736 122.820 0.007 0.000 1.929 294 A HA -0.111 4.475 4.320 0.443 0.000 0.216 294 A C 2.096 179.683 177.584 0.005 0.000 1.176 294 A CA 1.753 53.793 52.037 0.005 0.000 0.628 294 A CB -0.442 18.552 19.000 -0.009 0.000 0.816 294 A HN 0.509 nan 8.150 nan 0.000 0.444 295 Q N -0.126 119.669 119.800 -0.008 0.000 2.079 295 Q HA -0.116 4.490 4.340 0.443 0.000 0.200 295 Q C 2.331 178.317 176.000 -0.024 0.000 0.974 295 Q CA 2.241 58.033 55.803 -0.019 0.000 0.840 295 Q CB -0.151 28.562 28.738 -0.042 0.000 0.898 295 Q HN 0.563 nan 8.270 nan 0.000 0.430 296 K N -0.838 119.560 120.400 -0.003 0.000 2.103 296 K HA -0.002 4.584 4.320 0.443 0.000 0.204 296 K C 2.322 178.948 176.600 0.044 0.000 1.052 296 K CA 1.382 57.680 56.287 0.018 0.000 0.945 296 K CB -1.107 31.434 32.500 0.069 0.000 0.722 296 K HN 0.426 nan 8.250 nan 0.000 0.443 297 T N 1.944 116.523 114.554 0.042 0.000 2.746 297 T HA -0.118 4.497 4.350 0.443 0.000 0.267 297 T C 1.789 176.512 174.700 0.039 0.000 1.039 297 T CA 1.454 63.585 62.100 0.052 0.000 1.142 297 T CB -0.398 68.499 68.868 0.049 0.000 0.866 297 T HN 0.142 nan 8.240 nan 0.000 0.444 298 L N 1.774 123.007 121.223 0.017 0.000 1.976 298 L HA 0.085 4.691 4.340 0.443 0.000 0.209 298 L C 2.723 179.533 176.870 -0.100 0.000 1.071 298 L CA 2.111 56.938 54.840 -0.023 0.000 0.746 298 L CB -1.327 40.753 42.059 0.035 0.000 0.890 298 L HN 0.227 nan 8.230 nan 0.000 0.432 299 A N -0.753 122.032 122.820 -0.058 0.000 1.892 299 A HA -0.289 4.296 4.320 0.443 0.000 0.218 299 A C 2.171 179.816 177.584 0.102 0.000 1.188 299 A CA 2.189 54.186 52.037 -0.067 0.000 0.631 299 A CB -0.817 17.961 19.000 -0.370 0.000 0.822 299 A HN 0.666 nan 8.150 nan 0.000 0.447 300 E N -0.778 119.518 120.200 0.159 0.000 2.072 300 E HA -0.164 4.452 4.350 0.443 0.000 0.191 300 E C 2.141 178.843 176.600 0.169 0.000 0.985 300 E CA 1.068 57.610 56.400 0.236 0.000 0.801 300 E CB -0.106 29.714 29.700 0.201 0.000 0.750 300 E HN 0.513 nan 8.360 nan 0.000 0.452 301 E N 0.338 120.601 120.200 0.104 0.000 2.031 301 E HA -0.148 4.468 4.350 0.443 0.000 0.193 301 E C 2.326 178.983 176.600 0.093 0.000 0.994 301 E CA 1.006 57.465 56.400 0.098 0.000 0.800 301 E CB -0.267 29.480 29.700 0.078 0.000 0.752 301 E HN 0.133 nan 8.360 nan 0.000 0.447 302 V N 1.117 121.018 119.914 -0.022 0.000 2.379 302 V HA -0.177 4.209 4.120 0.443 0.000 0.245 302 V C 2.360 178.612 176.094 0.264 0.000 1.044 302 V CA 1.982 64.251 62.300 -0.052 0.000 1.036 302 V CB -1.036 30.381 31.823 -0.677 0.000 0.664 302 V HN 0.232 nan 8.190 nan 0.000 0.453 303 T N -0.446 114.337 114.554 0.381 0.000 2.788 303 T HA -0.215 4.401 4.350 0.443 0.000 0.268 303 T C 1.954 176.833 174.700 0.300 0.000 1.044 303 T CA 1.432 63.869 62.100 0.562 0.000 1.139 303 T CB -0.204 69.054 68.868 0.649 0.000 0.867 303 T HN 0.378 nan 8.240 nan 0.000 0.454 304 K N 0.543 121.076 120.400 0.222 0.000 2.057 304 K HA 0.005 4.591 4.320 0.443 0.000 0.207 304 K C 2.292 178.947 176.600 0.092 0.000 1.049 304 K CA 0.963 57.335 56.287 0.143 0.000 0.931 304 K CB -0.392 32.181 32.500 0.122 0.000 0.714 304 K HN 0.300 nan 8.250 nan 0.000 0.440 305 L N 0.307 121.601 121.223 0.120 0.000 1.970 305 L HA -0.253 4.353 4.340 0.443 0.000 0.212 305 L C 2.379 179.279 176.870 0.050 0.000 1.071 305 L CA 1.339 56.257 54.840 0.129 0.000 0.751 305 L CB -0.416 41.788 42.059 0.242 0.000 0.889 305 L HN 0.013 nan 8.230 nan 0.000 0.432 306 V N -1.417 118.519 119.914 0.038 0.000 2.323 306 V HA -0.234 4.152 4.120 0.443 0.000 0.244 306 V C 2.095 177.908 176.094 -0.468 0.000 1.041 306 V CA 1.590 63.751 62.300 -0.232 0.000 1.025 306 V CB -0.599 30.954 31.823 -0.450 0.000 0.656 306 V HN 0.473 nan 8.190 nan 0.000 0.451 307 H N -0.588 118.425 119.070 -0.096 0.000 2.750 307 H HA 0.434 5.256 4.556 0.443 0.000 0.263 307 H C 1.181 176.486 175.328 -0.039 0.000 0.964 307 H CA 0.895 56.892 56.048 -0.085 0.000 1.205 307 H CB 0.756 30.472 29.762 -0.076 0.000 1.454 307 H HN 0.495 nan 8.280 nan 0.000 0.503 308 G N 1.509 110.358 108.800 0.082 0.000 2.690 308 G HA2 -0.217 4.009 3.960 0.443 0.000 0.686 308 G HA3 -0.217 4.009 3.960 0.443 0.000 0.686 308 G C 0.583 175.531 174.900 0.081 0.000 1.277 308 G CA -0.107 45.026 45.100 0.055 0.000 0.799 308 G HN 0.123 nan 8.290 nan 0.000 0.613 309 E N 0.616 120.852 120.200 0.060 0.000 2.114 309 E HA -0.243 4.373 4.350 0.443 0.000 0.199 309 E C 2.878 179.505 176.600 0.046 0.000 1.008 309 E CA 2.717 59.150 56.400 0.056 0.000 0.810 309 E CB -0.415 29.308 29.700 0.038 0.000 0.739 309 E HN 1.025 nan 8.360 nan 0.000 0.456 310 E N 0.678 120.898 120.200 0.033 0.000 2.072 310 E HA -0.020 4.596 4.350 0.443 0.000 0.191 310 E C 2.085 178.697 176.600 0.021 0.000 0.985 310 E CA 1.457 57.869 56.400 0.020 0.000 0.801 310 E CB -0.694 29.013 29.700 0.011 0.000 0.750 310 E HN 0.327 nan 8.360 nan 0.000 0.452 311 A N 0.253 123.096 122.820 0.038 0.000 1.902 311 A HA 0.097 4.683 4.320 0.443 0.000 0.217 311 A C 2.439 180.057 177.584 0.056 0.000 1.181 311 A CA 1.768 53.828 52.037 0.038 0.000 0.623 311 A CB -0.430 18.613 19.000 0.072 0.000 0.818 311 A HN 0.606 nan 8.150 nan 0.000 0.443 312 L N -0.206 121.068 121.223 0.085 0.000 2.027 312 L HA -0.089 4.517 4.340 0.443 0.000 0.206 312 L C 2.342 179.208 176.870 -0.008 0.000 1.074 312 L CA 1.936 56.827 54.840 0.084 0.000 0.745 312 L CB -0.718 41.416 42.059 0.125 0.000 0.898 312 L HN 0.337 nan 8.230 nan 0.000 0.433 313 R N -0.853 119.650 120.500 0.005 0.000 2.091 313 R HA -0.179 4.427 4.340 0.443 0.000 0.238 313 R C 2.268 178.544 176.300 -0.040 0.000 1.136 313 R CA 1.987 58.078 56.100 -0.014 0.000 0.959 313 R CB -0.295 30.006 30.300 0.002 0.000 0.856 313 R HN 0.613 nan 8.270 nan 0.000 0.437 314 Q N -0.281 119.500 119.800 -0.032 0.000 2.046 314 Q HA -0.107 4.499 4.340 0.443 0.000 0.200 314 Q C 2.254 178.218 176.000 -0.060 0.000 0.975 314 Q CA 1.455 57.235 55.803 -0.038 0.000 0.836 314 Q CB -0.189 28.536 28.738 -0.022 0.000 0.896 314 Q HN 0.336 nan 8.270 nan 0.000 0.428 315 A N 1.266 124.044 122.820 -0.071 0.000 1.917 315 A HA -0.211 4.375 4.320 0.443 0.000 0.219 315 A C 2.075 179.474 177.584 -0.309 0.000 1.182 315 A CA 1.468 53.433 52.037 -0.119 0.000 0.633 315 A CB -0.757 18.117 19.000 -0.211 0.000 0.819 315 A HN 0.320 nan 8.150 nan 0.000 0.448 316 I N -0.287 120.053 120.570 -0.383 0.000 2.233 316 I HA -0.264 4.172 4.170 0.443 0.000 0.243 316 I C 2.743 178.799 176.117 -0.102 0.000 1.093 316 I CA 1.713 62.841 61.300 -0.288 0.000 1.380 316 I CB -0.427 37.476 38.000 -0.163 0.000 1.067 316 I HN 0.496 nan 8.210 nan 0.000 0.413 317 R N 1.784 122.236 120.500 -0.080 0.000 2.090 317 R HA -0.065 4.541 4.340 0.443 0.000 0.228 317 R C 2.086 178.348 176.300 -0.062 0.000 1.110 317 R CA 1.336 57.407 56.100 -0.049 0.000 0.973 317 R CB -0.703 29.574 30.300 -0.038 0.000 0.869 317 R HN 0.291 nan 8.270 nan 0.000 0.440 318 I N 2.104 122.619 120.570 -0.092 0.000 2.394 318 I HA -0.124 4.312 4.170 0.443 0.000 0.251 318 I C 1.857 177.890 176.117 -0.140 0.000 1.136 318 I CA 0.826 62.025 61.300 -0.168 0.000 1.425 318 I CB -0.772 37.041 38.000 -0.312 0.000 1.079 318 I HN 0.426 nan 8.210 nan 0.000 0.425 319 S N 0.000 115.702 115.700 0.003 0.000 2.498 319 S HA 0.000 4.736 4.470 0.443 0.000 0.327 319 S CA 0.000 58.289 58.200 0.148 0.000 1.107 319 S CB 0.000 63.368 63.200 0.281 0.000 0.593 319 S HN 0.000 nan 8.310 nan 0.000 0.517