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 3fdb_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXQFPSIEDL RARNTXKWTR YGQGVLPLWV AESDFSTCPA VLQAITDAVQ DATA SEQUENCE REAFGYQPDG SLLSQATAEF YADRYGYQAR PEWIFPIPDV VRGLYIAIDH DATA SEQUENCE FTPAQSKVIV PTPAYPPFFH LLSATQREGI FIDATGGINL HDVEKGFQAG DATA SEQUENCE ARSILLCNPY NPLGXVFAPE WLNELCDLAH RYDARVLVDE IHAPLVFDGQ DATA SEQUENCE HTVAAGVSDT AASVCITITA PSXAWNIAGL KCAQIIFSNP SDAEHWQQLS DATA SEQUENCE PVIKDGASTL GLIAAEAAYR YGTDFLNQEV AYLKNNHDFL LHEIPKRIPG DATA SEQUENCE AKITPXQATY LXWIDFRDTT IEGSPSEFFI EKAKVAXNDG AWFGEDGTGF DATA SEQUENCE CRLNFATSRE VLEEAIDRXA KAVSHHT 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 0 G C 0.000 174.853 174.900 -0.079 0.000 0.946 0 G CA 0.000 45.162 45.100 0.104 0.000 0.502 3 F N 0.994 120.966 119.950 0.037 0.000 2.576 3 F HA 0.612 5.141 4.527 0.003 0.000 0.313 3 F C -1.835 173.970 175.800 0.009 0.000 1.078 3 F CA -1.660 56.357 58.000 0.028 0.000 0.921 3 F CB 1.431 40.431 39.000 0.000 0.000 1.232 3 F HN 0.230 nan 8.300 nan 0.000 0.459 4 P HA 0.223 nan 4.420 nan 0.000 0.274 4 P C -0.606 176.727 177.300 0.055 0.000 1.256 4 P CA -0.678 62.463 63.100 0.068 0.000 0.795 4 P CB 0.561 32.264 31.700 0.005 0.000 1.038 5 S N 0.100 115.803 115.700 0.006 0.000 2.580 5 S HA -0.008 4.464 4.470 0.004 0.000 0.266 5 S C 1.258 175.817 174.600 -0.069 0.000 1.354 5 S CA -0.356 57.834 58.200 -0.017 0.000 1.008 5 S CB -0.151 63.034 63.200 -0.025 0.000 0.898 5 S HN 0.369 nan 8.310 nan 0.000 0.555 6 I N 1.198 121.726 120.570 -0.069 0.000 2.361 6 I HA -0.097 4.075 4.170 0.004 0.000 0.251 6 I C 2.094 178.101 176.117 -0.184 0.000 1.133 6 I CA 1.597 62.825 61.300 -0.120 0.000 1.413 6 I CB -0.640 37.334 38.000 -0.044 0.000 1.073 6 I HN 0.803 nan 8.210 nan 0.000 0.424 7 E N 0.375 120.503 120.200 -0.119 0.000 2.047 7 E HA -0.196 4.156 4.350 0.004 0.000 0.191 7 E C 1.878 178.381 176.600 -0.163 0.000 0.987 7 E CA 1.479 57.809 56.400 -0.116 0.000 0.799 7 E CB -0.303 29.358 29.700 -0.065 0.000 0.752 7 E HN 0.450 nan 8.360 nan 0.000 0.449 8 D N 0.043 120.354 120.400 -0.148 0.000 2.178 8 D HA -0.098 4.544 4.640 0.004 0.000 0.202 8 D C 1.923 178.068 176.300 -0.260 0.000 0.974 8 D CA 0.589 54.498 54.000 -0.151 0.000 0.841 8 D CB -0.098 40.648 40.800 -0.090 0.000 0.953 8 D HN 0.143 nan 8.370 nan 0.000 0.478 9 L N 0.472 121.459 121.223 -0.394 0.000 2.017 9 L HA -0.151 4.192 4.340 0.004 0.000 0.208 9 L C 2.586 178.740 176.870 -1.193 0.000 1.073 9 L CA 1.233 55.617 54.840 -0.761 0.000 0.745 9 L CB -0.194 41.331 42.059 -0.891 0.000 0.894 9 L HN -0.038 nan 8.230 nan 0.000 0.432 10 R N -0.133 119.801 120.500 -0.943 0.000 2.105 10 R HA -0.138 4.204 4.340 0.004 0.000 0.239 10 R C 2.223 178.370 176.300 -0.254 0.000 1.135 10 R CA 1.323 57.102 56.100 -0.535 0.000 0.967 10 R CB -0.545 29.639 30.300 -0.193 0.000 0.861 10 R HN 0.343 nan 8.270 nan 0.000 0.442 11 A N 1.218 123.903 122.820 -0.225 0.000 2.172 11 A HA -0.091 4.231 4.320 0.004 0.000 0.216 11 A C 1.884 179.413 177.584 -0.092 0.000 1.154 11 A CA 0.660 52.629 52.037 -0.114 0.000 0.701 11 A CB -0.296 18.648 19.000 -0.093 0.000 0.789 11 A HN 0.222 nan 8.150 nan 0.000 0.465 12 R N -0.968 119.445 120.500 -0.145 0.000 2.127 12 R HA -0.160 4.182 4.340 0.004 0.000 0.238 12 R C 0.583 176.903 176.300 0.033 0.000 1.134 12 R CA 0.841 56.910 56.100 -0.051 0.000 0.975 12 R CB -0.368 29.908 30.300 -0.039 0.000 0.865 12 R HN 0.556 nan 8.270 nan 0.000 0.447 13 N N 0.478 119.216 118.700 0.064 0.000 2.725 13 N HA -0.153 4.589 4.740 0.004 0.000 0.251 13 N C -0.865 174.730 175.510 0.141 0.000 1.031 13 N CA 1.098 54.217 53.050 0.114 0.000 0.720 13 N CB -0.681 37.840 38.487 0.058 0.000 0.930 13 N HN 0.466 nan 8.380 nan 0.000 0.543 17 W N 1.724 123.150 121.300 0.209 0.000 3.211 17 W HA 0.135 4.796 4.660 0.003 0.000 0.292 17 W C 1.444 178.058 176.519 0.158 0.000 1.268 17 W CA 1.012 58.466 57.345 0.182 0.000 1.702 17 W CB 1.061 30.584 29.460 0.105 0.000 1.092 17 W HN 0.214 nan 8.180 nan 0.000 0.643 18 T N -3.490 111.236 114.554 0.286 0.000 3.010 18 T HA 0.152 4.505 4.350 0.004 0.000 0.257 18 T C 1.616 176.353 174.700 0.061 0.000 1.020 18 T CA -0.108 62.095 62.100 0.172 0.000 0.938 18 T CB 0.133 69.083 68.868 0.137 0.000 1.049 18 T HN -0.127 nan 8.240 nan 0.000 0.522 19 R N 0.558 121.075 120.500 0.028 0.000 2.090 19 R HA 0.221 4.563 4.340 0.004 0.000 0.228 19 R C -0.439 175.481 176.300 -0.633 0.000 1.110 19 R CA 0.906 56.794 56.100 -0.354 0.000 0.973 19 R CB -0.423 29.522 30.300 -0.592 0.000 0.869 19 R HN 0.517 nan 8.270 nan 0.000 0.440 20 Y N -1.766 118.487 120.300 -0.078 0.000 2.621 20 Y HA 0.579 5.132 4.550 0.004 0.000 0.334 20 Y C 1.042 176.936 175.900 -0.010 0.000 1.074 20 Y CA -1.111 56.932 58.100 -0.095 0.000 1.149 20 Y CB 0.777 39.138 38.460 -0.166 0.000 1.302 20 Y HN 0.065 nan 8.280 nan 0.000 0.501 21 G N -0.427 108.470 108.800 0.162 0.000 2.699 21 G HA2 0.328 4.290 3.960 0.004 0.000 0.246 21 G HA3 0.328 4.290 3.960 0.004 0.000 0.246 21 G C 0.808 175.784 174.900 0.127 0.000 1.219 21 G CA 0.224 45.389 45.100 0.108 0.000 0.866 21 G HN 0.809 nan 8.290 nan 0.000 0.572 22 Q N -0.530 119.334 119.800 0.106 0.000 2.234 22 Q HA 0.000 4.343 4.340 0.004 0.000 0.206 22 Q C 2.536 178.600 176.000 0.107 0.000 0.980 22 Q CA 2.234 58.107 55.803 0.115 0.000 0.869 22 Q CB -0.609 28.179 28.738 0.082 0.000 0.912 22 Q HN 1.077 nan 8.270 nan 0.000 0.436 23 G N -0.810 108.037 108.800 0.079 0.000 2.985 23 G HA2 0.348 4.311 3.960 0.004 0.000 0.209 23 G HA3 0.348 4.311 3.960 0.004 0.000 0.209 23 G C 0.278 175.211 174.900 0.056 0.000 1.165 23 G CA 0.534 45.671 45.100 0.061 0.000 0.776 23 G HN 0.415 nan 8.290 nan 0.000 0.541 24 V N 1.774 121.728 119.914 0.068 0.000 2.407 24 V HA 0.309 4.432 4.120 0.004 0.000 0.278 24 V C 0.200 176.325 176.094 0.051 0.000 1.037 24 V CA -0.714 61.600 62.300 0.023 0.000 0.900 24 V CB 1.684 33.500 31.823 -0.011 0.000 0.983 24 V HN 0.108 nan 8.190 nan 0.000 0.459 25 L N 8.506 129.743 121.223 0.023 0.000 2.369 25 L HA 0.314 4.656 4.340 0.004 0.000 0.279 25 L C -2.047 174.811 176.870 -0.020 0.000 1.108 25 L CA -1.327 53.536 54.840 0.040 0.000 0.852 25 L CB 1.219 43.303 42.059 0.041 0.000 1.169 25 L HN 0.464 nan 8.230 nan 0.000 0.452 26 P HA 0.202 nan 4.420 nan 0.000 0.291 26 P C -0.562 176.747 177.300 0.016 0.000 1.340 26 P CA -0.413 62.702 63.100 0.024 0.000 0.799 26 P CB 1.367 33.007 31.700 -0.099 0.000 0.917 27 L N 4.726 126.037 121.223 0.147 0.000 3.168 27 L HA 0.317 4.659 4.340 0.004 0.000 0.277 27 L C 0.837 177.842 176.870 0.224 0.000 1.308 27 L CA -0.091 54.816 54.840 0.111 0.000 0.976 27 L CB -0.462 41.652 42.059 0.091 0.000 1.383 27 L HN 0.470 nan 8.230 nan 0.000 0.572 28 W N -1.652 119.650 121.300 0.004 0.000 4.389 28 W HA 0.437 5.098 4.660 0.003 0.000 0.235 28 W C 0.362 176.953 176.519 0.120 0.000 3.208 28 W CA -0.076 57.324 57.345 0.091 0.000 1.549 28 W CB -0.912 28.616 29.460 0.113 0.000 2.019 28 W HN -0.268 nan 8.180 nan 0.000 0.401 29 V N 3.394 122.746 119.914 -0.936 0.000 2.928 29 V HA 0.272 4.394 4.120 0.004 0.000 0.307 29 V C 0.717 176.606 176.094 -0.341 0.000 1.105 29 V CA 0.645 62.488 62.300 -0.762 0.000 1.223 29 V CB 0.486 31.492 31.823 -1.362 0.000 0.930 29 V HN 0.458 nan 8.190 nan 0.000 0.499 30 A N 6.516 129.289 122.820 -0.078 0.000 3.026 30 A HA 0.398 4.720 4.320 0.004 0.000 0.272 30 A C 0.282 177.934 177.584 0.114 0.000 1.782 30 A CA -0.188 51.940 52.037 0.152 0.000 1.451 30 A CB -0.669 18.437 19.000 0.177 0.000 1.081 30 A HN 0.924 nan 8.150 nan 0.000 0.611 31 E N 0.700 120.888 120.200 -0.020 0.000 2.256 31 E HA 0.496 4.849 4.350 0.004 0.000 0.267 31 E C -0.235 176.275 176.600 -0.151 0.000 0.892 31 E CA -0.672 55.715 56.400 -0.021 0.000 0.775 31 E CB 1.878 31.550 29.700 -0.047 0.000 1.207 31 E HN 0.591 nan 8.360 nan 0.000 0.420 32 S N 0.707 116.312 115.700 -0.158 0.000 2.687 32 S HA 0.310 4.782 4.470 0.004 0.000 0.283 32 S C -0.056 174.451 174.600 -0.155 0.000 1.170 32 S CA -0.716 57.277 58.200 -0.345 0.000 1.008 32 S CB 1.215 64.215 63.200 -0.334 0.000 1.026 32 S HN 0.407 nan 8.310 nan 0.000 0.541 33 D N -0.266 119.966 120.400 -0.279 0.000 2.369 33 D HA 0.279 4.921 4.640 0.004 0.000 0.211 33 D C -0.509 175.811 176.300 0.033 0.000 1.077 33 D CA -0.091 53.912 54.000 0.005 0.000 0.842 33 D CB -0.218 40.662 40.800 0.133 0.000 0.947 33 D HN 0.434 nan 8.370 nan 0.000 0.509 34 F N 1.706 121.683 119.950 0.045 0.000 2.563 34 F HA 0.059 4.587 4.527 0.002 0.000 0.363 34 F C 1.526 177.282 175.800 -0.072 0.000 1.123 34 F CA -0.412 57.444 58.000 -0.239 0.000 1.307 34 F CB 0.045 38.926 39.000 -0.197 0.000 1.115 34 F HN -0.346 nan 8.300 nan 0.000 0.592 35 S N 1.174 116.909 115.700 0.059 0.000 2.552 35 S HA 0.036 4.509 4.470 0.004 0.000 0.289 35 S C 0.195 174.873 174.600 0.130 0.000 1.304 35 S CA -0.593 57.652 58.200 0.074 0.000 1.063 35 S CB 0.002 63.219 63.200 0.028 0.000 0.848 35 S HN 0.602 nan 8.310 nan 0.000 0.499 36 T N 2.411 116.997 114.554 0.054 0.000 2.933 36 T HA -0.047 4.305 4.350 0.004 0.000 0.306 36 T C 0.786 175.361 174.700 -0.209 0.000 1.045 36 T CA -0.269 61.812 62.100 -0.032 0.000 1.143 36 T CB -0.127 68.719 68.868 -0.037 0.000 1.003 36 T HN 0.845 nan 8.240 nan 0.000 0.540 37 C N 7.072 125.981 119.300 -0.651 0.000 2.298 37 C HA 0.035 4.497 4.460 0.004 0.000 0.395 37 C C -0.649 174.126 174.990 -0.358 0.000 1.526 37 C CA -1.428 56.988 59.018 -1.004 0.000 1.458 37 C CB -0.477 26.587 27.740 -1.126 0.000 2.506 37 C HN 0.707 nan 8.230 nan 0.000 0.604 38 P HA -0.129 nan 4.420 nan 0.000 0.216 38 P C 1.506 178.742 177.300 -0.107 0.000 1.150 38 P CA 2.675 65.718 63.100 -0.096 0.000 0.843 38 P CB 0.005 31.684 31.700 -0.034 0.000 0.787 39 A N -1.013 121.738 122.820 -0.115 0.000 1.930 39 A HA -0.120 4.203 4.320 0.004 0.000 0.217 39 A C 2.279 179.790 177.584 -0.122 0.000 1.175 39 A CA 1.570 53.542 52.037 -0.109 0.000 0.627 39 A CB -1.501 17.471 19.000 -0.047 0.000 0.815 39 A HN 0.041 nan 8.150 nan 0.000 0.443 40 V N -0.393 119.420 119.914 -0.168 0.000 2.323 40 V HA -0.169 3.954 4.120 0.004 0.000 0.244 40 V C 2.442 178.467 176.094 -0.116 0.000 1.041 40 V CA 1.701 63.900 62.300 -0.169 0.000 1.025 40 V CB -0.713 30.974 31.823 -0.227 0.000 0.656 40 V HN 0.574 nan 8.190 nan 0.000 0.451 41 L N 0.280 121.437 121.223 -0.111 0.000 2.042 41 L HA -0.204 4.139 4.340 0.004 0.000 0.210 41 L C 2.439 179.273 176.870 -0.060 0.000 1.076 41 L CA 2.213 57.009 54.840 -0.073 0.000 0.749 41 L CB -0.800 41.220 42.059 -0.066 0.000 0.893 41 L HN 0.341 nan 8.230 nan 0.000 0.432 42 Q N -0.265 119.492 119.800 -0.071 0.000 2.124 42 Q HA -0.104 4.239 4.340 0.004 0.000 0.202 42 Q C 2.159 178.122 176.000 -0.061 0.000 0.977 42 Q CA 1.983 57.747 55.803 -0.065 0.000 0.850 42 Q CB -0.503 28.187 28.738 -0.079 0.000 0.901 42 Q HN 0.613 nan 8.270 nan 0.000 0.429 43 A N 0.059 122.838 122.820 -0.068 0.000 1.902 43 A HA -0.153 4.169 4.320 0.004 0.000 0.217 43 A C 2.131 179.693 177.584 -0.036 0.000 1.181 43 A CA 1.577 53.582 52.037 -0.053 0.000 0.623 43 A CB -0.719 18.250 19.000 -0.051 0.000 0.818 43 A HN 0.459 nan 8.150 nan 0.000 0.443 44 I N -0.677 119.873 120.570 -0.033 0.000 2.202 44 I HA -0.201 3.972 4.170 0.004 0.000 0.242 44 I C 2.603 178.723 176.117 0.005 0.000 1.091 44 I CA 1.666 62.961 61.300 -0.009 0.000 1.368 44 I CB -0.704 37.291 38.000 -0.009 0.000 1.058 44 I HN 0.239 nan 8.210 nan 0.000 0.410 45 T N -0.092 114.457 114.554 -0.008 0.000 2.684 45 T HA -0.275 4.077 4.350 0.004 0.000 0.267 45 T C 1.570 176.266 174.700 -0.008 0.000 1.036 45 T CA 2.150 64.248 62.100 -0.003 0.000 1.148 45 T CB -0.440 68.419 68.868 -0.015 0.000 0.863 45 T HN 0.451 nan 8.240 nan 0.000 0.436 46 D N 1.001 121.386 120.400 -0.025 0.000 2.117 46 D HA -0.029 4.613 4.640 0.004 0.000 0.197 46 D C 2.217 178.491 176.300 -0.044 0.000 0.987 46 D CA 1.160 55.139 54.000 -0.036 0.000 0.829 46 D CB -0.294 40.479 40.800 -0.044 0.000 0.961 46 D HN 0.344 nan 8.370 nan 0.000 0.460 47 A N -0.143 122.656 122.820 -0.035 0.000 1.933 47 A HA -0.098 4.225 4.320 0.004 0.000 0.218 47 A C 2.466 180.000 177.584 -0.083 0.000 1.175 47 A CA 1.529 53.533 52.037 -0.054 0.000 0.628 47 A CB -0.784 18.206 19.000 -0.016 0.000 0.814 47 A HN 0.239 nan 8.150 nan 0.000 0.444 48 V N -0.186 119.740 119.914 0.021 0.000 2.358 48 V HA -0.302 3.820 4.120 0.004 0.000 0.246 48 V C 2.603 178.699 176.094 0.004 0.000 1.047 48 V CA 2.203 64.581 62.300 0.130 0.000 1.035 48 V CB -0.918 31.030 31.823 0.208 0.000 0.658 48 V HN 0.641 nan 8.190 nan 0.000 0.452 49 Q N -0.344 119.447 119.800 -0.015 0.000 2.181 49 Q HA -0.176 4.167 4.340 0.004 0.000 0.205 49 Q C 2.333 178.277 176.000 -0.094 0.000 0.980 49 Q CA 1.382 57.165 55.803 -0.034 0.000 0.862 49 Q CB -0.191 28.532 28.738 -0.026 0.000 0.905 49 Q HN 0.561 nan 8.270 nan 0.000 0.429 50 R N 0.528 120.944 120.500 -0.140 0.000 2.307 50 R HA -0.023 4.319 4.340 0.004 0.000 0.199 50 R C -0.206 175.904 176.300 -0.316 0.000 1.000 50 R CA 0.324 56.317 56.100 -0.177 0.000 1.023 50 R CB 0.166 30.380 30.300 -0.144 0.000 0.908 50 R HN 0.270 nan 8.270 nan 0.000 0.473 51 E N -0.863 119.000 120.200 -0.562 0.000 2.416 51 E HA -0.193 4.159 4.350 0.004 0.000 0.249 51 E C -0.646 175.299 176.600 -1.091 0.000 1.124 51 E CA 0.307 56.016 56.400 -1.151 0.000 0.732 51 E CB -1.167 28.221 29.700 -0.520 0.000 1.286 51 E HN 0.413 nan 8.360 nan 0.000 0.394 52 A N 0.714 123.026 122.820 -0.846 0.000 3.048 52 A HA 0.299 4.622 4.320 0.004 0.000 0.264 52 A C 0.281 177.754 177.584 -0.184 0.000 1.796 52 A CA 0.069 51.879 52.037 -0.377 0.000 1.445 52 A CB -0.625 18.269 19.000 -0.177 0.000 1.074 52 A HN 0.309 nan 8.150 nan 0.000 0.621 53 F N -0.347 119.575 119.950 -0.046 0.000 2.706 53 F HA 0.281 4.811 4.527 0.004 0.000 0.313 53 F C 1.509 177.234 175.800 -0.126 0.000 1.096 53 F CA -0.599 57.360 58.000 -0.069 0.000 1.219 53 F CB -0.439 38.524 39.000 -0.061 0.000 1.051 53 F HN 0.411 nan 8.300 nan 0.000 0.568 54 G N -0.886 107.918 108.800 0.007 0.000 2.630 54 G HA2 0.247 4.209 3.960 0.004 0.000 0.223 54 G HA3 0.247 4.209 3.960 0.004 0.000 0.223 54 G C -0.924 173.856 174.900 -0.201 0.000 1.434 54 G CA -0.296 44.709 45.100 -0.159 0.000 1.057 54 G HN -0.030 nan 8.290 nan 0.000 0.570 55 Y N 0.427 120.759 120.300 0.052 0.000 2.314 55 Y HA 0.228 4.781 4.550 0.004 0.000 0.334 55 Y C 1.308 177.234 175.900 0.043 0.000 1.266 55 Y CA -0.483 57.646 58.100 0.047 0.000 1.391 55 Y CB 0.479 38.962 38.460 0.039 0.000 1.306 55 Y HN 0.508 nan 8.280 nan 0.000 0.558 56 Q N 3.280 123.218 119.800 0.230 0.000 2.364 56 Q HA 0.269 4.612 4.340 0.004 0.000 0.267 56 Q C -2.460 173.609 176.000 0.115 0.000 0.999 56 Q CA -1.792 54.094 55.803 0.138 0.000 0.886 56 Q CB 0.176 28.990 28.738 0.127 0.000 1.243 56 Q HN 0.353 nan 8.270 nan 0.000 0.415 57 P HA 0.176 nan 4.420 nan 0.000 0.276 57 P C -0.891 176.443 177.300 0.056 0.000 1.244 57 P CA -0.359 62.778 63.100 0.061 0.000 0.801 57 P CB 0.636 32.360 31.700 0.040 0.000 1.006 58 D N -0.137 120.291 120.400 0.047 0.000 2.368 58 D HA 0.334 4.976 4.640 0.004 0.000 0.240 58 D C 1.379 177.699 176.300 0.032 0.000 1.169 58 D CA 1.190 55.214 54.000 0.041 0.000 0.906 58 D CB -0.131 40.688 40.800 0.033 0.000 1.187 58 D HN 0.697 nan 8.370 nan 0.000 0.435 59 G N 0.481 109.298 108.800 0.029 0.000 2.160 59 G HA2 -0.259 3.704 3.960 0.004 0.000 0.244 59 G HA3 -0.259 3.704 3.960 0.004 0.000 0.244 59 G C 0.430 175.340 174.900 0.017 0.000 1.022 59 G CA 0.429 45.541 45.100 0.019 0.000 0.741 59 G HN 0.590 nan 8.290 nan 0.000 0.508 60 S N -0.843 114.872 115.700 0.024 0.000 2.549 60 S HA 0.435 4.908 4.470 0.004 0.000 0.286 60 S C 1.376 175.978 174.600 0.004 0.000 1.314 60 S CA -0.102 58.110 58.200 0.021 0.000 1.062 60 S CB 0.343 63.564 63.200 0.035 0.000 0.865 60 S HN 0.556 nan 8.310 nan 0.000 0.498 61 L N 5.466 126.688 121.223 -0.002 0.000 2.872 61 L HA 0.239 4.582 4.340 0.004 0.000 0.245 61 L C 1.441 178.297 176.870 -0.024 0.000 1.211 61 L CA -0.187 54.641 54.840 -0.019 0.000 1.013 61 L CB -0.022 42.025 42.059 -0.019 0.000 1.326 61 L HN 0.597 nan 8.230 nan 0.000 0.525 62 L N -0.333 120.885 121.223 -0.008 0.000 2.083 62 L HA -0.124 4.218 4.340 0.004 0.000 0.209 62 L C 2.397 179.244 176.870 -0.038 0.000 1.083 62 L CA 1.844 56.686 54.840 0.004 0.000 0.752 62 L CB -0.307 41.773 42.059 0.035 0.000 0.899 62 L HN 0.147 nan 8.230 nan 0.000 0.433 63 S N -0.737 114.923 115.700 -0.067 0.000 2.382 63 S HA -0.221 4.252 4.470 0.004 0.000 0.228 63 S C 1.850 176.374 174.600 -0.127 0.000 1.027 63 S CA 1.382 59.510 58.200 -0.121 0.000 0.991 63 S CB -0.228 62.874 63.200 -0.163 0.000 0.823 63 S HN 0.519 nan 8.310 nan 0.000 0.469 64 Q N 1.261 121.000 119.800 -0.101 0.000 2.084 64 Q HA 0.096 4.438 4.340 0.004 0.000 0.202 64 Q C 2.382 178.326 176.000 -0.094 0.000 0.978 64 Q CA 1.545 57.292 55.803 -0.094 0.000 0.844 64 Q CB -0.640 28.054 28.738 -0.074 0.000 0.898 64 Q HN 0.557 nan 8.270 nan 0.000 0.426 65 A N -0.233 122.534 122.820 -0.089 0.000 1.902 65 A HA -0.196 4.127 4.320 0.004 0.000 0.217 65 A C 2.229 179.700 177.584 -0.188 0.000 1.181 65 A CA 1.966 53.948 52.037 -0.091 0.000 0.623 65 A CB -0.949 18.028 19.000 -0.038 0.000 0.818 65 A HN 0.404 nan 8.150 nan 0.000 0.443 66 T N 0.333 114.701 114.554 -0.310 0.000 2.737 66 T HA 0.001 4.354 4.350 0.004 0.000 0.265 66 T C 2.256 176.860 174.700 -0.160 0.000 1.038 66 T CA 1.586 63.359 62.100 -0.545 0.000 1.144 66 T CB -0.498 68.112 68.868 -0.431 0.000 0.866 66 T HN 0.592 nan 8.240 nan 0.000 0.434 67 A N 1.622 124.374 122.820 -0.113 0.000 1.902 67 A HA -0.152 4.170 4.320 0.004 0.000 0.217 67 A C 2.196 179.791 177.584 0.018 0.000 1.181 67 A CA 1.719 53.735 52.037 -0.035 0.000 0.623 67 A CB -0.585 18.358 19.000 -0.095 0.000 0.818 67 A HN 0.576 nan 8.150 nan 0.000 0.443 68 E N -1.609 118.580 120.200 -0.018 0.000 2.150 68 E HA -0.135 4.218 4.350 0.004 0.000 0.193 68 E C 1.695 178.306 176.600 0.019 0.000 0.985 68 E CA 1.137 57.529 56.400 -0.014 0.000 0.814 68 E CB -0.225 29.454 29.700 -0.034 0.000 0.752 68 E HN 0.717 nan 8.360 nan 0.000 0.466 69 F N 0.052 119.950 119.950 -0.087 0.000 2.146 69 F HA -0.206 4.323 4.527 0.003 0.000 0.298 69 F C 1.813 177.540 175.800 -0.121 0.000 1.096 69 F CA 1.273 59.224 58.000 -0.081 0.000 1.275 69 F CB -0.191 38.770 39.000 -0.066 0.000 1.008 69 F HN -0.030 nan 8.300 nan 0.000 0.480 70 Y N 0.342 120.617 120.300 -0.043 0.000 2.181 70 Y HA -0.186 4.367 4.550 0.004 0.000 0.288 70 Y C 2.598 178.472 175.900 -0.042 0.000 1.146 70 Y CA 1.558 59.683 58.100 0.042 0.000 1.164 70 Y CB -1.164 37.490 38.460 0.323 0.000 0.982 70 Y HN 0.162 nan 8.280 nan 0.000 0.515 71 A N -0.016 122.840 122.820 0.059 0.000 1.858 71 A HA -0.187 4.135 4.320 0.004 0.000 0.216 71 A C 1.974 179.491 177.584 -0.113 0.000 1.190 71 A CA 2.056 54.085 52.037 -0.014 0.000 0.617 71 A CB -0.769 18.210 19.000 -0.035 0.000 0.827 71 A HN 0.375 nan 8.150 nan 0.000 0.443 72 D N -0.964 119.318 120.400 -0.197 0.000 2.097 72 D HA -0.120 4.523 4.640 0.004 0.000 0.195 72 D C 2.147 178.245 176.300 -0.337 0.000 0.989 72 D CA 1.581 55.446 54.000 -0.226 0.000 0.827 72 D CB -0.258 40.419 40.800 -0.205 0.000 0.966 72 D HN 0.384 nan 8.370 nan 0.000 0.456 73 R N -0.751 119.347 120.500 -0.669 0.000 2.100 73 R HA -0.044 4.298 4.340 0.004 0.000 0.220 73 R C 1.089 177.070 176.300 -0.533 0.000 1.091 73 R CA 1.087 56.692 56.100 -0.826 0.000 0.986 73 R CB -0.042 29.251 30.300 -1.678 0.000 0.888 73 R HN 0.215 nan 8.270 nan 0.000 0.444 74 Y N -2.099 118.095 120.300 -0.177 0.000 2.471 74 Y HA 0.425 4.977 4.550 0.004 0.000 0.249 74 Y C 1.207 177.120 175.900 0.021 0.000 1.116 74 Y CA -0.460 57.608 58.100 -0.052 0.000 1.240 74 Y CB 0.474 38.922 38.460 -0.020 0.000 1.251 74 Y HN 0.176 nan 8.280 nan 0.000 0.527 75 G N 0.340 109.204 108.800 0.106 0.000 2.179 75 G HA2 -0.375 3.587 3.960 0.004 0.000 0.257 75 G HA3 -0.375 3.587 3.960 0.004 0.000 0.257 75 G C -0.291 174.721 174.900 0.187 0.000 1.010 75 G CA 0.289 45.450 45.100 0.102 0.000 0.736 75 G HN 0.425 nan 8.290 nan 0.000 0.513 76 Y N 1.391 121.781 120.300 0.149 0.000 2.341 76 Y HA 0.565 5.117 4.550 0.004 0.000 0.340 76 Y C 0.370 176.355 175.900 0.143 0.000 0.997 76 Y CA -1.233 56.975 58.100 0.180 0.000 1.149 76 Y CB 1.066 39.714 38.460 0.314 0.000 1.171 76 Y HN 0.180 nan 8.280 nan 0.000 0.494 77 Q N 6.017 125.539 119.800 -0.464 0.000 2.678 77 Q HA 0.357 4.699 4.340 0.004 0.000 0.222 77 Q C -0.110 175.507 176.000 -0.638 0.000 1.281 77 Q CA -0.207 55.357 55.803 -0.400 0.000 0.994 77 Q CB 0.307 28.889 28.738 -0.259 0.000 1.452 77 Q HN 0.755 nan 8.270 nan 0.000 0.570 78 A N 2.806 125.329 122.820 -0.495 0.000 2.407 78 A HA 0.314 4.636 4.320 0.004 0.000 0.248 78 A C 0.183 177.633 177.584 -0.224 0.000 1.082 78 A CA -0.325 51.547 52.037 -0.274 0.000 0.785 78 A CB 0.506 19.525 19.000 0.031 0.000 1.020 78 A HN 0.520 nan 8.150 nan 0.000 0.489 79 R N 2.919 123.286 120.500 -0.222 0.000 2.202 79 R HA 0.245 4.588 4.340 0.004 0.000 0.334 79 R C -1.951 174.192 176.300 -0.262 0.000 1.036 79 R CA -1.684 54.191 56.100 -0.376 0.000 0.878 79 R CB 0.949 30.736 30.300 -0.856 0.000 1.067 79 R HN 0.539 nan 8.270 nan 0.000 0.457 80 P HA -0.213 nan 4.420 nan 0.000 0.220 80 P C 0.760 177.922 177.300 -0.230 0.000 1.148 80 P CA 1.219 64.200 63.100 -0.199 0.000 0.803 80 P CB 0.240 31.840 31.700 -0.167 0.000 0.782 81 E N -1.547 118.507 120.200 -0.243 0.000 2.478 81 E HA -0.149 4.203 4.350 0.004 0.000 0.198 81 E C 0.685 177.278 176.600 -0.011 0.000 1.046 81 E CA 0.681 56.976 56.400 -0.174 0.000 0.870 81 E CB -0.733 28.888 29.700 -0.132 0.000 0.818 81 E HN 0.326 nan 8.360 nan 0.000 0.527 82 W N 1.098 122.297 121.300 -0.168 0.000 3.005 82 W HA 0.445 5.107 4.660 0.004 0.000 0.374 82 W C 0.256 176.698 176.519 -0.129 0.000 1.076 82 W CA -1.053 56.300 57.345 0.013 0.000 1.794 82 W CB 0.085 29.632 29.460 0.146 0.000 1.113 82 W HN -0.124 nan 8.180 nan 0.000 0.584 83 I N 0.613 121.003 120.570 -0.299 0.000 2.377 83 I HA 0.387 4.560 4.170 0.004 0.000 0.293 83 I C -0.824 174.927 176.117 -0.609 0.000 0.987 83 I CA -0.628 60.477 61.300 -0.325 0.000 1.185 83 I CB 1.037 38.900 38.000 -0.229 0.000 1.341 83 I HN -0.413 nan 8.210 nan 0.000 0.455 84 F N 6.102 125.971 119.950 -0.135 0.000 2.588 84 F HA 0.538 5.068 4.527 0.004 0.000 0.314 84 F C -2.359 173.430 175.800 -0.019 0.000 1.069 84 F CA -2.276 55.700 58.000 -0.040 0.000 0.931 84 F CB 1.906 40.867 39.000 -0.066 0.000 1.260 84 F HN 0.216 nan 8.300 nan 0.000 0.465 85 P HA 0.551 nan 4.420 nan 0.000 0.277 85 P C -1.030 176.428 177.300 0.265 0.000 1.240 85 P CA -0.157 63.068 63.100 0.208 0.000 0.798 85 P CB 1.698 33.512 31.700 0.190 0.000 0.979 86 I N -3.151 117.537 120.570 0.197 0.000 3.093 86 I HA 0.416 4.589 4.170 0.004 0.000 0.308 86 I C -2.290 173.920 176.117 0.155 0.000 1.303 86 I CA -2.893 58.534 61.300 0.213 0.000 0.975 86 I CB 1.997 40.126 38.000 0.215 0.000 1.286 86 I HN -0.010 nan 8.210 nan 0.000 0.459 87 P HA -0.026 nan 4.420 nan 0.000 0.217 87 P C -0.707 176.657 177.300 0.107 0.000 1.151 87 P CA 1.351 64.523 63.100 0.120 0.000 0.828 87 P CB -0.314 31.458 31.700 0.119 0.000 0.788 88 D N -4.991 115.480 120.400 0.118 0.000 2.710 88 D HA 0.111 4.753 4.640 0.004 0.000 0.276 88 D C 0.439 176.809 176.300 0.117 0.000 1.267 88 D CA -0.837 53.227 54.000 0.106 0.000 0.772 88 D CB 0.385 41.248 40.800 0.105 0.000 1.299 88 D HN -0.350 nan 8.370 nan 0.000 0.421 89 V N 0.172 120.147 119.914 0.102 0.000 2.358 89 V HA -0.160 3.962 4.120 0.004 0.000 0.246 89 V C 2.173 178.357 176.094 0.151 0.000 1.047 89 V CA 1.448 63.809 62.300 0.101 0.000 1.035 89 V CB -0.384 31.478 31.823 0.065 0.000 0.658 89 V HN 0.621 nan 8.190 nan 0.000 0.452 90 V N 0.280 120.310 119.914 0.194 0.000 2.515 90 V HA -0.221 3.901 4.120 0.004 0.000 0.250 90 V C 2.594 178.827 176.094 0.231 0.000 1.058 90 V CA 2.119 64.560 62.300 0.235 0.000 1.064 90 V CB -0.780 31.200 31.823 0.261 0.000 0.675 90 V HN 0.512 nan 8.190 nan 0.000 0.461 91 R N 1.318 121.953 120.500 0.225 0.000 2.092 91 R HA -0.059 4.284 4.340 0.004 0.000 0.231 91 R C 2.219 178.682 176.300 0.271 0.000 1.119 91 R CA 1.852 58.121 56.100 0.282 0.000 0.970 91 R CB -1.192 29.249 30.300 0.235 0.000 0.864 91 R HN 0.413 nan 8.270 nan 0.000 0.440 92 G N 0.588 109.510 108.800 0.204 0.000 2.440 92 G HA2 -0.224 3.738 3.960 0.004 0.000 0.218 92 G HA3 -0.224 3.738 3.960 0.004 0.000 0.218 92 G C 1.423 176.417 174.900 0.157 0.000 1.154 92 G CA 0.992 46.191 45.100 0.165 0.000 0.767 92 G HN 0.329 nan 8.290 nan 0.000 0.552 93 L N -0.914 120.397 121.223 0.147 0.000 2.083 93 L HA -0.068 4.274 4.340 0.004 0.000 0.209 93 L C 2.583 179.577 176.870 0.207 0.000 1.083 93 L CA 0.914 55.824 54.840 0.117 0.000 0.752 93 L CB -0.459 41.635 42.059 0.059 0.000 0.899 93 L HN 0.239 nan 8.230 nan 0.000 0.433 94 Y N 1.079 121.443 120.300 0.106 0.000 2.114 94 Y HA -0.242 4.310 4.550 0.004 0.000 0.284 94 Y C 2.344 178.352 175.900 0.179 0.000 1.143 94 Y CA 1.318 59.490 58.100 0.120 0.000 1.135 94 Y CB -0.447 38.086 38.460 0.122 0.000 0.980 94 Y HN 0.029 nan 8.280 nan 0.000 0.499 95 I N 0.125 120.815 120.570 0.199 0.000 2.226 95 I HA -0.297 3.875 4.170 0.004 0.000 0.245 95 I C 2.693 179.071 176.117 0.434 0.000 1.100 95 I CA 1.211 62.668 61.300 0.261 0.000 1.374 95 I CB -0.826 37.380 38.000 0.342 0.000 1.057 95 I HN 0.243 nan 8.210 nan 0.000 0.413 96 A N 1.140 124.160 122.820 0.333 0.000 1.883 96 A HA -0.188 4.134 4.320 0.004 0.000 0.217 96 A C 2.309 180.092 177.584 0.332 0.000 1.186 96 A CA 1.682 53.895 52.037 0.293 0.000 0.624 96 A CB -0.843 18.192 19.000 0.058 0.000 0.822 96 A HN 0.373 nan 8.150 nan 0.000 0.444 97 I N -0.631 120.071 120.570 0.221 0.000 2.202 97 I HA -0.209 3.963 4.170 0.004 0.000 0.242 97 I C 2.247 178.446 176.117 0.137 0.000 1.091 97 I CA 1.742 63.139 61.300 0.162 0.000 1.368 97 I CB -0.341 37.736 38.000 0.129 0.000 1.058 97 I HN 0.266 nan 8.210 nan 0.000 0.410 98 D N -0.257 120.204 120.400 0.102 0.000 2.178 98 D HA -0.181 4.461 4.640 0.004 0.000 0.201 98 D C 2.009 178.132 176.300 -0.295 0.000 0.980 98 D CA 1.459 55.392 54.000 -0.111 0.000 0.842 98 D CB 0.102 40.757 40.800 -0.241 0.000 0.948 98 D HN 0.383 nan 8.370 nan 0.000 0.472 99 H N -2.381 116.790 119.070 0.168 0.000 2.874 99 H HA 0.151 4.710 4.556 0.004 0.000 0.264 99 H C 0.468 175.789 175.328 -0.011 0.000 1.007 99 H CA 0.155 56.254 56.048 0.085 0.000 1.207 99 H CB 0.539 30.313 29.762 0.020 0.000 1.487 99 H HN 0.168 nan 8.280 nan 0.000 0.505 100 F N 1.160 121.236 119.950 0.210 0.000 2.729 100 F HA 0.134 4.664 4.527 0.004 0.000 0.315 100 F C 0.843 176.671 175.800 0.046 0.000 1.102 100 F CA -0.143 57.936 58.000 0.132 0.000 1.204 100 F CB 0.908 40.022 39.000 0.190 0.000 1.052 100 F HN -0.106 nan 8.300 nan 0.000 0.551 101 T N -2.446 112.204 114.554 0.160 0.000 2.906 101 T HA 0.623 4.975 4.350 0.004 0.000 0.295 101 T C -3.031 171.681 174.700 0.021 0.000 1.061 101 T CA -2.627 59.520 62.100 0.078 0.000 1.000 101 T CB 2.300 71.216 68.868 0.080 0.000 1.103 101 T HN -0.349 nan 8.240 nan 0.000 0.486 102 P HA 0.392 nan 4.420 nan 0.000 0.269 102 P C -0.252 177.039 177.300 -0.014 0.000 1.209 102 P CA -0.317 62.773 63.100 -0.018 0.000 0.776 102 P CB 0.086 31.774 31.700 -0.020 0.000 0.876 103 A N 2.922 125.727 122.820 -0.025 0.000 2.540 103 A HA -0.016 4.306 4.320 0.004 0.000 0.239 103 A C 0.822 178.400 177.584 -0.010 0.000 1.061 103 A CA 0.390 52.414 52.037 -0.023 0.000 0.758 103 A CB -0.803 18.180 19.000 -0.028 0.000 0.991 103 A HN 0.730 nan 8.150 nan 0.000 0.502 104 Q N -0.182 119.616 119.800 -0.003 0.000 2.305 104 Q HA -0.202 4.140 4.340 0.004 0.000 0.203 104 Q C 0.486 176.488 176.000 0.003 0.000 0.663 104 Q CA 1.098 56.903 55.803 0.003 0.000 1.389 104 Q CB -2.263 26.476 28.738 0.002 0.000 1.566 104 Q HN 1.226 nan 8.270 nan 0.000 0.755 105 S N 0.451 116.153 115.700 0.003 0.000 2.549 105 S HA 0.370 4.842 4.470 0.004 0.000 0.279 105 S C 0.193 174.794 174.600 0.001 0.000 1.321 105 S CA -0.699 57.504 58.200 0.005 0.000 1.054 105 S CB 1.329 64.535 63.200 0.010 0.000 0.899 105 S HN 0.164 nan 8.310 nan 0.000 0.497 106 K N 1.281 121.677 120.400 -0.007 0.000 2.336 106 K HA 0.352 4.674 4.320 0.004 0.000 0.262 106 K C -0.802 175.778 176.600 -0.032 0.000 0.992 106 K CA -0.360 55.907 56.287 -0.034 0.000 0.927 106 K CB 0.420 32.889 32.500 -0.052 0.000 0.956 106 K HN 0.481 nan 8.250 nan 0.000 0.495 107 V N 3.700 123.566 119.914 -0.079 0.000 2.483 107 V HA 0.278 4.400 4.120 0.004 0.000 0.297 107 V C -0.119 175.882 176.094 -0.154 0.000 1.027 107 V CA -0.814 61.438 62.300 -0.080 0.000 0.855 107 V CB 1.406 33.180 31.823 -0.081 0.000 0.995 107 V HN 0.579 nan 8.190 nan 0.000 0.424 108 I N 4.809 125.302 120.570 -0.128 0.000 2.471 108 I HA 0.268 4.440 4.170 0.004 0.000 0.286 108 I C -0.385 175.661 176.117 -0.118 0.000 1.079 108 I CA -0.070 61.124 61.300 -0.177 0.000 1.398 108 I CB 1.178 39.043 38.000 -0.225 0.000 1.403 108 I HN 0.284 nan 8.210 nan 0.000 0.530 109 V N 8.599 128.450 119.914 -0.105 0.000 2.380 109 V HA 0.297 4.419 4.120 0.004 0.000 0.286 109 V C -2.269 173.957 176.094 0.220 0.000 1.015 109 V CA -1.768 60.566 62.300 0.056 0.000 0.834 109 V CB 1.407 33.276 31.823 0.078 0.000 1.009 109 V HN 0.565 nan 8.190 nan 0.000 0.428 110 P HA 0.322 nan 4.420 nan 0.000 0.271 110 P C -0.197 177.316 177.300 0.354 0.000 1.218 110 P CA 0.110 63.374 63.100 0.274 0.000 0.780 110 P CB 0.605 32.477 31.700 0.286 0.000 0.901 111 T N -0.862 113.854 114.554 0.270 0.000 2.907 111 T HA 0.605 4.957 4.350 0.004 0.000 0.292 111 T C -2.859 171.908 174.700 0.111 0.000 1.043 111 T CA -2.872 59.366 62.100 0.229 0.000 1.003 111 T CB 1.451 70.441 68.868 0.203 0.000 1.084 111 T HN 0.121 nan 8.240 nan 0.000 0.483 112 P HA 0.392 nan 4.420 nan 0.000 0.268 112 P C -0.931 176.451 177.300 0.136 0.000 1.205 112 P CA -0.213 62.895 63.100 0.013 0.000 0.771 112 P CB 0.450 31.847 31.700 -0.505 0.000 0.858 113 A N 3.781 126.748 122.820 0.244 0.000 2.342 113 A HA 0.345 4.668 4.320 0.004 0.000 0.323 113 A C -0.755 176.816 177.584 -0.021 0.000 1.125 113 A CA -0.810 51.281 52.037 0.089 0.000 0.785 113 A CB 0.374 19.373 19.000 -0.003 0.000 1.221 113 A HN 0.517 nan 8.150 nan 0.000 0.463 114 Y N 4.145 124.145 120.300 -0.499 0.000 2.887 114 Y HA 0.050 4.602 4.550 0.004 0.000 0.350 114 Y C -1.765 173.815 175.900 -0.534 0.000 1.294 114 Y CA -0.708 57.012 58.100 -0.632 0.000 1.622 114 Y CB 0.247 38.079 38.460 -1.046 0.000 1.201 114 Y HN 0.564 nan 8.280 nan 0.000 0.546 115 P HA -0.139 nan 4.420 nan 0.000 0.216 115 P C -1.270 175.800 177.300 -0.384 0.000 1.153 115 P CA 1.840 64.668 63.100 -0.454 0.000 0.858 115 P CB -0.502 30.859 31.700 -0.565 0.000 0.789 116 P HA -0.149 nan 4.420 nan 0.000 0.222 116 P C 1.084 178.397 177.300 0.021 0.000 1.142 116 P CA 1.034 63.980 63.100 -0.256 0.000 0.788 116 P CB -0.627 30.878 31.700 -0.324 0.000 0.767 117 F N -1.933 117.872 119.950 -0.242 0.000 2.269 117 F HA -0.109 4.421 4.527 0.005 0.000 0.301 117 F C 1.910 177.553 175.800 -0.261 0.000 1.082 117 F CA 0.578 58.449 58.000 -0.215 0.000 1.360 117 F CB -1.590 37.243 39.000 -0.279 0.000 1.041 117 F HN -0.048 nan 8.300 nan 0.000 0.512 118 F N -0.735 119.254 119.950 0.065 0.000 2.206 118 F HA -0.133 4.396 4.527 0.004 0.000 0.298 118 F C 2.459 178.248 175.800 -0.017 0.000 1.090 118 F CA 1.345 59.349 58.000 0.006 0.000 1.323 118 F CB -1.254 37.684 39.000 -0.103 0.000 1.028 118 F HN 0.122 nan 8.300 nan 0.000 0.492 119 H N -1.157 118.029 119.070 0.193 0.000 2.462 119 H HA -0.098 4.461 4.556 0.004 0.000 0.292 119 H C 2.022 177.355 175.328 0.007 0.000 1.049 119 H CA 0.651 56.746 56.048 0.078 0.000 1.334 119 H CB -0.031 29.744 29.762 0.022 0.000 1.404 119 H HN 0.121 nan 8.280 nan 0.000 0.544 120 L N 0.668 121.963 121.223 0.120 0.000 2.056 120 L HA -0.116 4.226 4.340 0.004 0.000 0.207 120 L C 1.858 178.733 176.870 0.010 0.000 1.078 120 L CA 1.339 56.187 54.840 0.013 0.000 0.749 120 L CB -0.464 41.610 42.059 0.025 0.000 0.901 120 L HN 0.276 nan 8.230 nan 0.000 0.433 121 L N -0.929 120.326 121.223 0.053 0.000 2.083 121 L HA -0.201 4.141 4.340 0.004 0.000 0.209 121 L C 2.630 179.549 176.870 0.082 0.000 1.083 121 L CA 1.476 56.356 54.840 0.066 0.000 0.752 121 L CB -0.744 41.382 42.059 0.111 0.000 0.899 121 L HN 0.484 nan 8.230 nan 0.000 0.433 122 S N -0.185 115.579 115.700 0.107 0.000 2.387 122 S HA -0.087 4.385 4.470 0.004 0.000 0.226 122 S C 2.175 176.804 174.600 0.049 0.000 1.026 122 S CA 0.664 58.923 58.200 0.098 0.000 0.972 122 S CB -0.383 62.900 63.200 0.139 0.000 0.814 122 S HN 0.329 nan 8.310 nan 0.000 0.477 123 A N 2.306 125.117 122.820 -0.015 0.000 1.902 123 A HA -0.044 4.279 4.320 0.004 0.000 0.217 123 A C 2.513 180.106 177.584 0.015 0.000 1.181 123 A CA 2.122 54.090 52.037 -0.114 0.000 0.623 123 A CB -1.581 17.139 19.000 -0.467 0.000 0.818 123 A HN 0.776 nan 8.150 nan 0.000 0.443 124 T N -3.378 111.215 114.554 0.064 0.000 3.113 124 T HA 0.142 4.495 4.350 0.004 0.000 0.256 124 T C 0.543 175.306 174.700 0.105 0.000 1.131 124 T CA 0.730 62.937 62.100 0.179 0.000 1.074 124 T CB -0.397 68.578 68.868 0.179 0.000 0.944 124 T HN 0.604 nan 8.240 nan 0.000 0.516 125 Q N 0.652 120.498 119.800 0.077 0.000 2.468 125 Q HA -0.142 4.200 4.340 0.004 0.000 0.289 125 Q C -0.738 175.291 176.000 0.048 0.000 1.299 125 Q CA 0.248 56.088 55.803 0.061 0.000 0.838 125 Q CB -0.910 27.862 28.738 0.057 0.000 1.195 125 Q HN 0.452 nan 8.270 nan 0.000 0.456 126 R N 0.934 121.461 120.500 0.045 0.000 2.589 126 R HA 0.389 4.731 4.340 0.004 0.000 0.293 126 R C -0.091 176.218 176.300 0.015 0.000 0.963 126 R CA -0.719 55.395 56.100 0.023 0.000 0.905 126 R CB 1.160 31.468 30.300 0.013 0.000 1.144 126 R HN 0.262 nan 8.270 nan 0.000 0.459 127 E N 0.862 121.058 120.200 -0.007 0.000 2.289 127 E HA 0.310 4.663 4.350 0.004 0.000 0.278 127 E C -0.209 176.316 176.600 -0.125 0.000 1.032 127 E CA -0.398 55.986 56.400 -0.026 0.000 0.854 127 E CB 0.982 30.671 29.700 -0.019 0.000 1.046 127 E HN 0.700 nan 8.360 nan 0.000 0.409 128 G N 4.190 112.849 108.800 -0.234 0.000 2.444 128 G HA2 0.409 4.371 3.960 0.004 0.000 0.268 128 G HA3 0.409 4.371 3.960 0.004 0.000 0.268 128 G C -0.339 174.086 174.900 -0.792 0.000 1.203 128 G CA -0.555 44.174 45.100 -0.618 0.000 0.835 128 G HN 0.576 nan 8.290 nan 0.000 0.543 129 I N 1.466 121.632 120.570 -0.673 0.000 2.354 129 I HA 0.243 4.415 4.170 0.004 0.000 0.286 129 I C -0.854 174.984 176.117 -0.465 0.000 1.007 129 I CA -0.470 60.551 61.300 -0.464 0.000 1.167 129 I CB 1.253 39.101 38.000 -0.254 0.000 1.320 129 I HN 0.194 nan 8.210 nan 0.000 0.458 130 F N 7.355 127.318 119.950 0.022 0.000 2.404 130 F HA 0.519 5.049 4.527 0.004 0.000 0.345 130 F C 0.506 176.318 175.800 0.019 0.000 1.110 130 F CA -0.797 57.230 58.000 0.045 0.000 1.130 130 F CB 0.862 39.922 39.000 0.100 0.000 1.129 130 F HN 0.247 nan 8.300 nan 0.000 0.500 131 I N -0.930 119.748 120.570 0.181 0.000 2.689 131 I HA 0.577 4.749 4.170 0.004 0.000 0.299 131 I C -1.068 175.108 176.117 0.097 0.000 1.059 131 I CA -1.099 60.255 61.300 0.089 0.000 1.055 131 I CB 2.070 40.072 38.000 0.004 0.000 1.243 131 I HN 0.280 nan 8.210 nan 0.000 0.425 132 D N 4.080 124.517 120.400 0.062 0.000 2.325 132 D HA 0.457 5.099 4.640 0.004 0.000 0.251 132 D C 0.644 176.933 176.300 -0.020 0.000 1.196 132 D CA -0.028 53.995 54.000 0.037 0.000 0.866 132 D CB 1.867 42.689 40.800 0.038 0.000 1.101 132 D HN 0.715 nan 8.370 nan 0.000 0.476 133 A N 3.195 125.969 122.820 -0.077 0.000 2.275 133 A HA 0.114 4.436 4.320 0.004 0.000 0.212 133 A C 0.943 178.391 177.584 -0.227 0.000 1.201 133 A CA -0.141 51.756 52.037 -0.234 0.000 0.843 133 A CB -0.175 18.499 19.000 -0.543 0.000 0.873 133 A HN 0.523 nan 8.150 nan 0.000 0.492 134 T N 0.760 115.243 114.554 -0.119 0.000 2.829 134 T HA 0.387 4.740 4.350 0.004 0.000 0.293 134 T C 1.412 176.076 174.700 -0.061 0.000 0.970 134 T CA 1.148 63.205 62.100 -0.073 0.000 1.168 134 T CB 0.429 69.300 68.868 0.004 0.000 0.911 134 T HN 1.306 nan 8.240 nan 0.000 0.535 135 G N 2.149 110.907 108.800 -0.070 0.000 2.184 135 G HA2 0.122 4.084 3.960 0.004 0.000 0.264 135 G HA3 0.122 4.084 3.960 0.004 0.000 0.264 135 G C 0.587 175.423 174.900 -0.106 0.000 0.975 135 G CA -0.015 45.047 45.100 -0.064 0.000 0.642 135 G HN 1.777 nan 8.290 nan 0.000 0.536 136 G N -1.405 107.301 108.800 -0.158 0.000 2.423 136 G HA2 0.294 4.257 3.960 0.004 0.000 0.684 136 G HA3 0.294 4.257 3.960 0.004 0.000 0.684 136 G C -0.636 174.177 174.900 -0.144 0.000 1.309 136 G CA -0.384 44.607 45.100 -0.181 0.000 0.950 136 G HN 1.051 nan 8.290 nan 0.000 0.587 137 I N 1.303 121.778 120.570 -0.158 0.000 2.321 137 I HA 0.246 4.419 4.170 0.004 0.000 0.291 137 I C 0.089 176.278 176.117 0.119 0.000 0.998 137 I CA -0.905 60.367 61.300 -0.046 0.000 1.227 137 I CB 1.657 39.633 38.000 -0.039 0.000 1.368 137 I HN 0.450 nan 8.210 nan 0.000 0.466 138 N N 6.545 125.323 118.700 0.130 0.000 2.411 138 N HA 0.174 4.916 4.740 0.004 0.000 0.259 138 N C 0.765 176.399 175.510 0.207 0.000 1.103 138 N CA 0.044 53.204 53.050 0.184 0.000 0.954 138 N CB 1.191 39.754 38.487 0.126 0.000 1.085 138 N HN 0.593 nan 8.380 nan 0.000 0.485 139 L N 2.539 123.919 121.223 0.262 0.000 2.189 139 L HA -0.216 4.126 4.340 0.004 0.000 0.214 139 L C 1.868 178.785 176.870 0.078 0.000 1.097 139 L CA 1.055 55.958 54.840 0.106 0.000 0.764 139 L CB -0.488 41.583 42.059 0.019 0.000 0.900 139 L HN 0.672 nan 8.230 nan 0.000 0.436 140 H N 0.253 119.335 119.070 0.020 0.000 2.387 140 H HA -0.176 4.382 4.556 0.004 0.000 0.299 140 H C 1.832 177.137 175.328 -0.039 0.000 1.090 140 H CA 1.771 57.818 56.048 -0.002 0.000 1.332 140 H CB 0.002 29.773 29.762 0.016 0.000 1.386 140 H HN 0.272 nan 8.280 nan 0.000 0.516 141 D N -0.596 119.757 120.400 -0.077 0.000 2.144 141 D HA -0.118 4.524 4.640 0.004 0.000 0.200 141 D C 2.438 178.592 176.300 -0.243 0.000 0.978 141 D CA 1.174 55.077 54.000 -0.161 0.000 0.833 141 D CB -0.303 40.464 40.800 -0.056 0.000 0.961 141 D HN 0.276 nan 8.370 nan 0.000 0.470 142 V N 1.011 120.786 119.914 -0.231 0.000 2.295 142 V HA -0.234 3.888 4.120 0.004 0.000 0.246 142 V C 2.463 178.194 176.094 -0.605 0.000 1.049 142 V CA 1.853 63.891 62.300 -0.437 0.000 1.024 142 V CB -0.519 31.091 31.823 -0.355 0.000 0.648 142 V HN 0.196 nan 8.190 nan 0.000 0.447 143 E N 0.267 120.261 120.200 -0.343 0.000 2.077 143 E HA -0.246 4.107 4.350 0.004 0.000 0.193 143 E C 2.269 178.652 176.600 -0.361 0.000 0.989 143 E CA 1.333 57.564 56.400 -0.281 0.000 0.800 143 E CB -0.071 29.603 29.700 -0.044 0.000 0.746 143 E HN 0.543 nan 8.360 nan 0.000 0.452 144 K N -0.389 119.793 120.400 -0.363 0.000 2.097 144 K HA -0.112 4.211 4.320 0.004 0.000 0.206 144 K C 2.159 178.598 176.600 -0.269 0.000 1.049 144 K CA 1.053 57.159 56.287 -0.301 0.000 0.933 144 K CB -0.281 32.021 32.500 -0.330 0.000 0.717 144 K HN 0.251 nan 8.250 nan 0.000 0.442 145 G N 0.949 109.538 108.800 -0.352 0.000 2.421 145 G HA2 -0.224 3.739 3.960 0.004 0.000 0.216 145 G HA3 -0.224 3.739 3.960 0.004 0.000 0.216 145 G C 1.215 175.954 174.900 -0.268 0.000 1.171 145 G CA 0.566 45.467 45.100 -0.333 0.000 0.775 145 G HN 0.113 nan 8.290 nan 0.000 0.543 146 F N 1.025 120.765 119.950 -0.351 0.000 2.171 146 F HA 0.007 4.536 4.527 0.004 0.000 0.300 146 F C 2.983 178.540 175.800 -0.404 0.000 1.090 146 F CA 0.988 58.712 58.000 -0.460 0.000 1.293 146 F CB -0.794 37.667 39.000 -0.898 0.000 1.013 146 F HN 0.205 nan 8.300 nan 0.000 0.486 147 Q N -0.472 119.194 119.800 -0.224 0.000 2.224 147 Q HA -0.053 4.290 4.340 0.004 0.000 0.203 147 Q C 2.092 178.088 176.000 -0.006 0.000 0.970 147 Q CA 1.133 56.913 55.803 -0.038 0.000 0.865 147 Q CB -0.318 28.407 28.738 -0.022 0.000 0.922 147 Q HN 0.376 nan 8.270 nan 0.000 0.445 148 A N -0.426 122.365 122.820 -0.048 0.000 2.238 148 A HA 0.327 4.650 4.320 0.004 0.000 0.208 148 A C 1.383 178.960 177.584 -0.011 0.000 1.177 148 A CA 0.794 52.812 52.037 -0.032 0.000 0.804 148 A CB -0.068 18.896 19.000 -0.061 0.000 0.823 148 A HN 0.442 nan 8.150 nan 0.000 0.482 149 G N -2.132 106.677 108.800 0.015 0.000 2.201 149 G HA2 0.142 4.105 3.960 0.004 0.000 0.212 149 G HA3 0.142 4.105 3.960 0.004 0.000 0.212 149 G C 0.485 175.414 174.900 0.049 0.000 0.994 149 G CA 0.027 45.146 45.100 0.032 0.000 0.644 149 G HN 1.519 nan 8.290 nan 0.000 0.508 150 A N 0.245 123.103 122.820 0.064 0.000 2.498 150 A HA 0.630 4.952 4.320 0.004 0.000 0.239 150 A C 1.230 178.933 177.584 0.199 0.000 1.068 150 A CA 0.579 52.680 52.037 0.105 0.000 0.766 150 A CB 0.233 19.266 19.000 0.055 0.000 1.003 150 A HN 0.312 nan 8.150 nan 0.000 0.497 151 R N 0.417 120.991 120.500 0.123 0.000 2.565 151 R HA 0.208 4.551 4.340 0.004 0.000 0.347 151 R C -0.476 175.866 176.300 0.070 0.000 1.010 151 R CA 0.728 56.862 56.100 0.055 0.000 1.126 151 R CB -0.235 30.072 30.300 0.012 0.000 1.331 151 R HN 0.913 nan 8.270 nan 0.000 0.552 152 S N -0.812 114.992 115.700 0.174 0.000 2.567 152 S HA 0.536 5.008 4.470 0.004 0.000 0.270 152 S C -0.924 173.789 174.600 0.189 0.000 1.152 152 S CA -0.912 57.384 58.200 0.161 0.000 0.835 152 S CB 1.929 65.177 63.200 0.079 0.000 1.115 152 S HN 0.141 nan 8.310 nan 0.000 0.459 153 I N 1.209 121.867 120.570 0.148 0.000 2.545 153 I HA 0.551 4.724 4.170 0.004 0.000 0.292 153 I C -1.657 174.472 176.117 0.020 0.000 1.040 153 I CA -1.465 59.868 61.300 0.055 0.000 1.068 153 I CB 1.412 39.435 38.000 0.038 0.000 1.251 153 I HN 0.777 nan 8.210 nan 0.000 0.424 154 L N 7.684 128.890 121.223 -0.029 0.000 2.260 154 L HA 0.391 4.733 4.340 0.004 0.000 0.289 154 L C -0.956 175.961 176.870 0.078 0.000 1.057 154 L CA -0.555 54.246 54.840 -0.066 0.000 0.811 154 L CB 1.370 43.247 42.059 -0.303 0.000 1.184 154 L HN 0.490 nan 8.230 nan 0.000 0.429 155 L N 4.761 126.058 121.223 0.123 0.000 2.345 155 L HA 0.405 4.747 4.340 0.004 0.000 0.274 155 L C -0.519 176.517 176.870 0.276 0.000 0.999 155 L CA -0.015 54.959 54.840 0.223 0.000 0.849 155 L CB 1.118 43.269 42.059 0.154 0.000 1.220 155 L HN 0.578 nan 8.230 nan 0.000 0.422 156 C N 4.159 123.667 119.300 0.346 0.000 2.566 156 C HA 0.472 4.934 4.460 0.004 0.000 0.393 156 C C 0.369 175.589 174.990 0.383 0.000 1.309 156 C CA -0.291 58.870 59.018 0.239 0.000 1.801 156 C CB -0.845 26.845 27.740 -0.083 0.000 2.493 156 C HN 0.801 nan 8.230 nan 0.000 0.575 157 N N 3.874 122.760 118.700 0.309 0.000 2.571 157 N HA 0.395 5.138 4.740 0.004 0.000 0.286 157 N C -3.016 172.635 175.510 0.235 0.000 1.138 157 N CA -1.188 52.077 53.050 0.358 0.000 0.859 157 N CB 1.596 40.370 38.487 0.479 0.000 1.414 157 N HN 0.212 nan 8.380 nan 0.000 0.529 158 P HA 0.025 nan 4.420 nan 0.000 0.268 158 P C -1.066 176.236 177.300 0.003 0.000 1.208 158 P CA 0.167 63.275 63.100 0.014 0.000 0.777 158 P CB 0.251 31.907 31.700 -0.072 0.000 0.875 159 Y N 3.657 123.850 120.300 -0.178 0.000 2.535 159 Y HA 0.153 4.705 4.550 0.004 0.000 0.349 159 Y C 0.578 176.338 175.900 -0.233 0.000 0.992 159 Y CA -0.513 57.508 58.100 -0.131 0.000 1.248 159 Y CB -0.218 38.162 38.460 -0.134 0.000 1.124 159 Y HN 0.311 nan 8.280 nan 0.000 0.520 160 N N 6.758 125.136 118.700 -0.537 0.000 2.498 160 N HA 0.235 4.978 4.740 0.004 0.000 0.287 160 N C -2.651 172.527 175.510 -0.554 0.000 1.097 160 N CA -1.938 50.801 53.050 -0.519 0.000 0.973 160 N CB 1.778 39.854 38.487 -0.685 0.000 1.153 160 N HN 0.379 nan 8.380 nan 0.000 0.472 161 P HA 0.198 nan 4.420 nan 0.000 0.258 161 P C 0.630 177.811 177.300 -0.199 0.000 1.416 161 P CA 0.090 63.021 63.100 -0.281 0.000 0.927 161 P CB 0.237 31.694 31.700 -0.405 0.000 1.444 162 L N -1.357 119.794 121.223 -0.120 0.000 2.592 162 L HA 0.287 4.629 4.340 0.004 0.000 0.227 162 L C 1.267 178.122 176.870 -0.024 0.000 1.127 162 L CA 0.337 55.145 54.840 -0.052 0.000 0.884 162 L CB -0.866 41.162 42.059 -0.052 0.000 1.065 162 L HN 0.104 nan 8.230 nan 0.000 0.457 166 F N 3.033 122.938 119.950 -0.076 0.000 2.459 166 F HA 0.665 5.195 4.527 0.005 0.000 0.346 166 F C 1.095 176.880 175.800 -0.025 0.000 1.128 166 F CA 0.411 58.350 58.000 -0.100 0.000 1.268 166 F CB 0.871 39.856 39.000 -0.025 0.000 1.161 166 F HN 0.632 nan 8.300 nan 0.000 0.583 167 A N 5.090 128.034 122.820 0.206 0.000 2.371 167 A HA 0.360 4.682 4.320 0.004 0.000 0.257 167 A C -1.465 176.244 177.584 0.209 0.000 1.089 167 A CA -1.189 50.942 52.037 0.158 0.000 0.794 167 A CB 0.003 19.086 19.000 0.138 0.000 1.029 167 A HN 0.567 nan 8.150 nan 0.000 0.488 168 P HA -0.198 nan 4.420 nan 0.000 0.216 168 P C 1.055 178.421 177.300 0.109 0.000 1.153 168 P CA 1.590 64.747 63.100 0.095 0.000 0.848 168 P CB 0.047 31.777 31.700 0.051 0.000 0.787 169 E N -0.650 119.620 120.200 0.117 0.000 2.204 169 E HA -0.198 4.155 4.350 0.004 0.000 0.194 169 E C 2.066 178.738 176.600 0.119 0.000 0.989 169 E CA 0.800 57.257 56.400 0.096 0.000 0.824 169 E CB -1.293 28.458 29.700 0.085 0.000 0.756 169 E HN 0.304 nan 8.360 nan 0.000 0.477 170 W N 1.869 123.182 121.300 0.021 0.000 2.379 170 W HA 0.015 4.678 4.660 0.005 0.000 0.307 170 W C 2.158 178.664 176.519 -0.021 0.000 1.200 170 W CA 1.334 58.685 57.345 0.010 0.000 1.297 170 W CB -0.227 29.258 29.460 0.040 0.000 1.140 170 W HN -0.042 nan 8.180 nan 0.000 0.507 171 L N 0.604 121.935 121.223 0.179 0.000 2.083 171 L HA -0.248 4.094 4.340 0.004 0.000 0.209 171 L C 2.275 179.078 176.870 -0.111 0.000 1.083 171 L CA 1.777 56.615 54.840 -0.002 0.000 0.752 171 L CB -1.196 40.923 42.059 0.101 0.000 0.899 171 L HN 0.127 nan 8.230 nan 0.000 0.433 172 N N 0.365 119.031 118.700 -0.056 0.000 2.058 172 N HA -0.264 4.479 4.740 0.004 0.000 0.191 172 N C 1.823 177.265 175.510 -0.113 0.000 1.037 172 N CA 1.550 54.563 53.050 -0.062 0.000 0.848 172 N CB 0.013 38.487 38.487 -0.021 0.000 1.021 172 N HN 0.198 nan 8.380 nan 0.000 0.422 173 E N -0.037 120.066 120.200 -0.162 0.000 2.110 173 E HA -0.128 4.225 4.350 0.004 0.000 0.193 173 E C 1.888 178.331 176.600 -0.262 0.000 0.988 173 E CA 0.688 56.975 56.400 -0.188 0.000 0.804 173 E CB -0.564 29.021 29.700 -0.191 0.000 0.745 173 E HN 0.437 nan 8.360 nan 0.000 0.458 174 L N -0.017 120.925 121.223 -0.469 0.000 2.042 174 L HA -0.200 4.142 4.340 0.004 0.000 0.210 174 L C 2.164 178.935 176.870 -0.165 0.000 1.076 174 L CA 1.974 56.548 54.840 -0.444 0.000 0.749 174 L CB -0.775 40.853 42.059 -0.718 0.000 0.893 174 L HN 0.312 nan 8.230 nan 0.000 0.432 175 C N -0.417 118.802 119.300 -0.134 0.000 2.457 175 C HA -0.074 4.388 4.460 0.004 0.000 0.278 175 C C 2.307 177.289 174.990 -0.013 0.000 1.309 175 C CA 0.513 59.499 59.018 -0.052 0.000 1.735 175 C CB -1.101 26.609 27.740 -0.049 0.000 1.992 175 C HN 0.579 nan 8.230 nan 0.000 0.493 176 D N 0.836 121.218 120.400 -0.029 0.000 2.117 176 D HA -0.114 4.529 4.640 0.004 0.000 0.197 176 D C 1.920 178.256 176.300 0.060 0.000 0.987 176 D CA 0.890 54.896 54.000 0.010 0.000 0.829 176 D CB -0.513 40.279 40.800 -0.013 0.000 0.961 176 D HN 0.310 nan 8.370 nan 0.000 0.460 177 L N 0.906 122.161 121.223 0.055 0.000 1.994 177 L HA -0.107 4.236 4.340 0.004 0.000 0.208 177 L C 2.116 179.085 176.870 0.165 0.000 1.071 177 L CA 2.086 57.020 54.840 0.157 0.000 0.745 177 L CB -0.996 41.163 42.059 0.165 0.000 0.892 177 L HN 0.004 nan 8.230 nan 0.000 0.431 178 A N -1.360 121.502 122.820 0.071 0.000 1.917 178 A HA -0.333 3.989 4.320 0.004 0.000 0.219 178 A C 2.447 179.927 177.584 -0.173 0.000 1.182 178 A CA 2.006 53.914 52.037 -0.215 0.000 0.633 178 A CB -1.268 17.690 19.000 -0.070 0.000 0.819 178 A HN 0.774 nan 8.150 nan 0.000 0.448 179 H N -0.225 118.774 119.070 -0.119 0.000 2.387 179 H HA -0.053 4.506 4.556 0.004 0.000 0.299 179 H C 2.172 177.423 175.328 -0.129 0.000 1.090 179 H CA 1.641 57.624 56.048 -0.109 0.000 1.332 179 H CB -0.052 29.666 29.762 -0.074 0.000 1.386 179 H HN 0.469 nan 8.280 nan 0.000 0.516 180 R N -0.521 119.895 120.500 -0.140 0.000 2.193 180 R HA -0.153 4.189 4.340 0.004 0.000 0.229 180 R C 0.763 176.763 176.300 -0.500 0.000 1.110 180 R CA 1.187 57.108 56.100 -0.298 0.000 0.988 180 R CB -0.049 30.111 30.300 -0.234 0.000 0.871 180 R HN 0.425 nan 8.270 nan 0.000 0.458 181 Y N 0.402 120.516 120.300 -0.311 0.000 2.636 181 Y HA 0.121 4.673 4.550 0.004 0.000 0.260 181 Y C -0.275 175.409 175.900 -0.360 0.000 1.177 181 Y CA -0.664 57.236 58.100 -0.334 0.000 1.209 181 Y CB 0.315 38.504 38.460 -0.453 0.000 1.166 181 Y HN -0.008 nan 8.280 nan 0.000 0.531 182 D N 0.587 120.832 120.400 -0.258 0.000 2.686 182 D HA -0.188 4.455 4.640 0.004 0.000 0.235 182 D C 0.133 176.318 176.300 -0.192 0.000 1.160 182 D CA 1.026 54.894 54.000 -0.219 0.000 0.645 182 D CB -0.774 39.926 40.800 -0.168 0.000 1.039 182 D HN 0.385 nan 8.370 nan 0.000 0.423 183 A N 0.253 122.909 122.820 -0.273 0.000 2.354 183 A HA 0.777 5.100 4.320 0.004 0.000 0.321 183 A C 0.359 177.868 177.584 -0.126 0.000 1.125 183 A CA -0.717 51.155 52.037 -0.275 0.000 0.799 183 A CB 1.769 20.334 19.000 -0.724 0.000 1.293 183 A HN 0.043 nan 8.150 nan 0.000 0.452 184 R N 0.027 120.510 120.500 -0.028 0.000 2.668 184 R HA 0.585 4.927 4.340 0.004 0.000 0.279 184 R C -1.188 175.145 176.300 0.055 0.000 0.976 184 R CA -0.788 55.328 56.100 0.027 0.000 0.978 184 R CB 1.344 31.682 30.300 0.063 0.000 1.133 184 R HN 0.396 nan 8.270 nan 0.000 0.484 185 V N 4.121 124.064 119.914 0.047 0.000 2.357 185 V HA 0.351 4.473 4.120 0.004 0.000 0.284 185 V C 0.157 176.268 176.094 0.029 0.000 1.018 185 V CA -0.664 61.667 62.300 0.051 0.000 0.841 185 V CB 1.290 33.135 31.823 0.036 0.000 0.991 185 V HN 0.442 nan 8.190 nan 0.000 0.437 186 L N 6.013 127.251 121.223 0.025 0.000 2.272 186 L HA 0.474 4.816 4.340 0.004 0.000 0.284 186 L C -0.432 176.448 176.870 0.016 0.000 1.045 186 L CA -0.524 54.316 54.840 -0.001 0.000 0.842 186 L CB 1.219 43.268 42.059 -0.017 0.000 1.224 186 L HN 0.377 nan 8.230 nan 0.000 0.430 187 V N 1.462 121.388 119.914 0.020 0.000 2.364 187 V HA 0.157 4.280 4.120 0.004 0.000 0.272 187 V C 0.038 176.174 176.094 0.070 0.000 1.036 187 V CA -0.480 61.859 62.300 0.064 0.000 0.880 187 V CB 1.540 33.401 31.823 0.063 0.000 0.991 187 V HN 0.562 nan 8.190 nan 0.000 0.460 188 D N 4.342 124.811 120.400 0.114 0.000 2.411 188 D HA 0.187 4.830 4.640 0.004 0.000 0.225 188 D C 0.555 176.921 176.300 0.110 0.000 1.156 188 D CA -0.224 53.844 54.000 0.114 0.000 0.874 188 D CB 0.993 41.905 40.800 0.187 0.000 1.034 188 D HN 0.663 nan 8.370 nan 0.000 0.502 189 E N 3.575 123.829 120.200 0.089 0.000 2.496 189 E HA 0.096 4.448 4.350 0.004 0.000 0.202 189 E C 1.558 178.161 176.600 0.006 0.000 1.021 189 E CA -0.267 56.175 56.400 0.069 0.000 1.015 189 E CB 0.687 30.470 29.700 0.139 0.000 1.102 189 E HN 0.575 nan 8.360 nan 0.000 0.452 190 I N 0.999 121.536 120.570 -0.055 0.000 2.454 190 I HA -0.262 3.910 4.170 0.004 0.000 0.254 190 I C 1.467 177.389 176.117 -0.326 0.000 1.156 190 I CA 1.203 62.391 61.300 -0.187 0.000 1.433 190 I CB 0.108 37.922 38.000 -0.311 0.000 1.082 190 I HN 0.304 nan 8.210 nan 0.000 0.432 191 H N -0.201 118.790 119.070 -0.133 0.000 2.539 191 H HA 0.241 4.800 4.556 0.004 0.000 0.269 191 H C 2.083 177.316 175.328 -0.160 0.000 0.980 191 H CA 0.667 56.614 56.048 -0.169 0.000 1.152 191 H CB 0.267 29.900 29.762 -0.216 0.000 1.407 191 H HN 0.390 nan 8.280 nan 0.000 0.564 192 A N 2.200 124.936 122.820 -0.140 0.000 1.940 192 A HA -0.085 4.238 4.320 0.004 0.000 0.219 192 A C -0.225 177.325 177.584 -0.056 0.000 1.176 192 A CA 0.904 52.706 52.037 -0.392 0.000 0.631 192 A CB -1.080 17.277 19.000 -1.071 0.000 0.814 192 A HN 0.268 nan 8.150 nan 0.000 0.446 193 P HA -0.033 nan 4.420 nan 0.000 0.225 193 P C 0.454 177.796 177.300 0.071 0.000 1.148 193 P CA 0.762 63.981 63.100 0.198 0.000 0.779 193 P CB -0.030 31.707 31.700 0.063 0.000 0.780 194 L N -1.167 120.076 121.223 0.033 0.000 2.978 194 L HA 0.161 4.503 4.340 0.004 0.000 0.239 194 L C -0.103 176.819 176.870 0.085 0.000 1.293 194 L CA -0.494 54.387 54.840 0.069 0.000 1.085 194 L CB 0.155 42.259 42.059 0.074 0.000 1.432 194 L HN -0.273 nan 8.230 nan 0.000 0.512 195 V N 0.855 120.794 119.914 0.041 0.000 2.488 195 V HA 0.038 4.160 4.120 0.004 0.000 0.277 195 V C 0.714 176.822 176.094 0.025 0.000 1.046 195 V CA -0.036 62.230 62.300 -0.056 0.000 0.986 195 V CB 0.844 32.650 31.823 -0.028 0.000 0.989 195 V HN 0.411 nan 8.190 nan 0.000 0.475 196 F N 0.943 120.897 119.950 0.006 0.000 2.728 196 F HA 0.551 5.082 4.527 0.007 0.000 0.314 196 F C 0.316 176.107 175.800 -0.015 0.000 1.094 196 F CA -0.654 57.349 58.000 0.006 0.000 1.217 196 F CB 0.439 39.453 39.000 0.023 0.000 1.056 196 F HN 0.444 nan 8.300 nan 0.000 0.577 197 D N 0.830 121.106 120.400 -0.206 0.000 2.381 197 D HA 0.488 5.130 4.640 0.004 0.000 0.245 197 D C 0.060 176.276 176.300 -0.140 0.000 1.297 197 D CA 0.566 54.507 54.000 -0.098 0.000 0.931 197 D CB 0.951 41.698 40.800 -0.088 0.000 1.334 197 D HN 0.597 nan 8.370 nan 0.000 0.535 198 G N 1.268 110.029 108.800 -0.064 0.000 2.293 198 G HA2 0.360 4.323 3.960 0.004 0.000 0.282 198 G HA3 0.360 4.323 3.960 0.004 0.000 0.282 198 G C -1.559 173.331 174.900 -0.017 0.000 1.299 198 G CA -0.129 44.940 45.100 -0.052 0.000 1.018 198 G HN 0.715 nan 8.290 nan 0.000 0.478 199 Q N -1.436 118.361 119.800 -0.005 0.000 2.331 199 Q HA 0.651 4.993 4.340 0.004 0.000 0.272 199 Q C -0.566 175.460 176.000 0.043 0.000 1.062 199 Q CA -0.562 55.266 55.803 0.040 0.000 0.806 199 Q CB 1.587 30.352 28.738 0.045 0.000 1.312 199 Q HN 1.707 nan 8.270 nan 0.000 0.431 200 H N 0.909 119.959 119.070 -0.034 0.000 2.803 200 H HA 0.431 4.989 4.556 0.004 0.000 0.330 200 H C -0.557 174.695 175.328 -0.127 0.000 1.057 200 H CA 0.942 56.909 56.048 -0.136 0.000 1.458 200 H CB 1.000 30.561 29.762 -0.336 0.000 1.470 200 H HN 0.755 nan 8.280 nan 0.000 0.560 201 T N 5.976 120.150 114.554 -0.633 0.000 2.794 201 T HA 0.257 4.609 4.350 0.004 0.000 0.280 201 T C -0.436 173.773 174.700 -0.818 0.000 0.987 201 T CA -0.805 60.995 62.100 -0.500 0.000 0.993 201 T CB 0.922 69.675 68.868 -0.192 0.000 0.939 201 T HN 0.413 nan 8.240 nan 0.000 0.449 202 V N 3.967 123.573 119.914 -0.513 0.000 2.415 202 V HA 0.205 4.327 4.120 0.004 0.000 0.267 202 V C 1.589 177.543 176.094 -0.234 0.000 1.042 202 V CA -0.153 61.940 62.300 -0.345 0.000 1.000 202 V CB -0.008 31.641 31.823 -0.289 0.000 1.015 202 V HN 1.151 nan 8.190 nan 0.000 0.478 203 A N 5.277 128.005 122.820 -0.154 0.000 1.917 203 A HA -0.174 4.148 4.320 0.004 0.000 0.219 203 A C 2.337 179.875 177.584 -0.076 0.000 1.182 203 A CA 2.076 54.069 52.037 -0.072 0.000 0.633 203 A CB -0.490 18.500 19.000 -0.017 0.000 0.819 203 A HN 1.118 nan 8.150 nan 0.000 0.448 204 A N -1.065 121.676 122.820 -0.131 0.000 2.131 204 A HA 0.149 4.472 4.320 0.004 0.000 0.220 204 A C 2.036 179.629 177.584 0.016 0.000 1.158 204 A CA 1.732 53.720 52.037 -0.082 0.000 0.665 204 A CB -0.828 18.098 19.000 -0.122 0.000 0.795 204 A HN 0.868 nan 8.150 nan 0.000 0.460 205 G N -0.948 107.841 108.800 -0.019 0.000 3.126 205 G HA2 0.251 4.213 3.960 0.004 0.000 0.224 205 G HA3 0.251 4.213 3.960 0.004 0.000 0.224 205 G C 1.153 176.139 174.900 0.142 0.000 1.142 205 G CA 0.794 46.040 45.100 0.243 0.000 0.759 205 G HN 0.802 nan 8.290 nan 0.000 0.550 206 V N -0.855 119.095 119.914 0.060 0.000 3.041 206 V HA 0.301 4.424 4.120 0.004 0.000 0.260 206 V C 0.778 176.896 176.094 0.039 0.000 1.105 206 V CA 1.021 63.347 62.300 0.044 0.000 1.125 206 V CB -0.599 31.236 31.823 0.019 0.000 0.730 206 V HN 0.475 nan 8.190 nan 0.000 0.479 207 S N -2.123 113.600 115.700 0.039 0.000 2.615 207 S HA 0.375 4.847 4.470 0.004 0.000 0.268 207 S C -0.187 174.429 174.600 0.026 0.000 1.146 207 S CA -0.061 58.153 58.200 0.022 0.000 0.818 207 S CB 1.262 64.457 63.200 -0.008 0.000 1.111 207 S HN 0.082 nan 8.310 nan 0.000 0.465 208 D N 1.469 121.874 120.400 0.009 0.000 2.144 208 D HA 0.013 4.655 4.640 0.004 0.000 0.200 208 D C 1.764 178.041 176.300 -0.039 0.000 0.978 208 D CA 1.907 55.909 54.000 0.003 0.000 0.833 208 D CB -0.642 40.153 40.800 -0.008 0.000 0.961 208 D HN 0.660 nan 8.370 nan 0.000 0.470 209 T N 0.683 115.184 114.554 -0.087 0.000 2.708 209 T HA -0.129 4.224 4.350 0.004 0.000 0.266 209 T C 2.042 176.694 174.700 -0.080 0.000 1.037 209 T CA 1.574 63.576 62.100 -0.162 0.000 1.146 209 T CB -0.341 68.397 68.868 -0.216 0.000 0.865 209 T HN 0.191 nan 8.240 nan 0.000 0.435 210 A N 1.604 124.401 122.820 -0.038 0.000 1.908 210 A HA 0.039 4.361 4.320 0.004 0.000 0.218 210 A C 2.662 180.255 177.584 0.016 0.000 1.181 210 A CA 2.038 54.068 52.037 -0.011 0.000 0.627 210 A CB -1.198 17.799 19.000 -0.005 0.000 0.818 210 A HN 0.524 nan 8.150 nan 0.000 0.445 211 A N 0.199 123.045 122.820 0.043 0.000 1.940 211 A HA -0.125 4.198 4.320 0.004 0.000 0.219 211 A C 2.466 180.078 177.584 0.045 0.000 1.176 211 A CA 2.472 54.560 52.037 0.085 0.000 0.631 211 A CB -0.879 18.199 19.000 0.129 0.000 0.814 211 A HN 1.060 nan 8.150 nan 0.000 0.446 212 S N -0.632 115.076 115.700 0.013 0.000 2.470 212 S HA 0.002 4.474 4.470 0.004 0.000 0.225 212 S C 1.614 176.230 174.600 0.027 0.000 1.006 212 S CA 1.050 59.253 58.200 0.005 0.000 0.934 212 S CB -0.478 62.713 63.200 -0.015 0.000 0.778 212 S HN 1.093 nan 8.310 nan 0.000 0.517 213 V N -1.192 118.737 119.914 0.026 0.000 3.263 213 V HA 0.378 4.501 4.120 0.004 0.000 0.248 213 V C 0.933 177.046 176.094 0.031 0.000 1.145 213 V CA -0.424 61.898 62.300 0.036 0.000 1.107 213 V CB -0.984 30.860 31.823 0.036 0.000 0.797 213 V HN 0.538 nan 8.190 nan 0.000 0.467 214 C N 1.438 120.752 119.300 0.022 0.000 2.539 214 C HA 0.638 5.100 4.460 0.004 0.000 0.392 214 C C 0.231 175.227 174.990 0.010 0.000 1.269 214 C CA -0.446 58.578 59.018 0.011 0.000 2.250 214 C CB -0.202 27.535 27.740 -0.005 0.000 2.584 214 C HN 0.534 nan 8.230 nan 0.000 0.589 215 I N 2.055 122.610 120.570 -0.026 0.000 2.466 215 I HA 0.297 4.469 4.170 0.004 0.000 0.289 215 I C -0.206 175.827 176.117 -0.140 0.000 1.026 215 I CA 0.201 61.441 61.300 -0.100 0.000 1.078 215 I CB 1.814 39.730 38.000 -0.140 0.000 1.249 215 I HN 0.606 nan 8.210 nan 0.000 0.429 216 T N 7.029 121.460 114.554 -0.204 0.000 2.779 216 T HA 0.659 5.011 4.350 0.004 0.000 0.280 216 T C -0.252 174.332 174.700 -0.194 0.000 0.987 216 T CA -0.342 61.669 62.100 -0.148 0.000 0.966 216 T CB 1.137 69.927 68.868 -0.130 0.000 0.933 216 T HN 0.270 nan 8.240 nan 0.000 0.442 217 I N 2.244 122.756 120.570 -0.097 0.000 2.466 217 I HA 0.610 4.783 4.170 0.004 0.000 0.289 217 I C 0.103 176.225 176.117 0.007 0.000 1.026 217 I CA -0.647 60.603 61.300 -0.083 0.000 1.078 217 I CB 2.336 40.296 38.000 -0.067 0.000 1.249 217 I HN 0.536 nan 8.210 nan 0.000 0.429 218 T N 3.704 118.277 114.554 0.031 0.000 2.754 218 T HA 0.916 5.268 4.350 0.004 0.000 0.296 218 T C -1.850 172.921 174.700 0.118 0.000 1.205 218 T CA -0.414 61.751 62.100 0.109 0.000 1.009 218 T CB 2.113 71.136 68.868 0.259 0.000 1.368 218 T HN 0.854 nan 8.240 nan 0.000 0.509 219 A N 1.411 124.316 122.820 0.141 0.000 2.608 219 A HA 0.753 5.075 4.320 0.004 0.000 0.292 219 A C -2.661 174.980 177.584 0.095 0.000 1.066 219 A CA -1.006 51.100 52.037 0.116 0.000 0.676 219 A CB 1.199 20.228 19.000 0.048 0.000 1.277 219 A HN 0.546 nan 8.150 nan 0.000 0.413 220 P HA 0.073 nan 4.420 nan 0.000 0.255 220 P C 0.726 178.122 177.300 0.160 0.000 1.248 220 P CA 0.753 63.884 63.100 0.053 0.000 0.807 220 P CB -0.121 31.293 31.700 -0.477 0.000 1.150 224 W N 0.422 121.761 121.300 0.065 0.000 2.702 224 W HA 0.293 4.956 4.660 0.004 0.000 0.369 224 W C 0.650 177.176 176.519 0.013 0.000 0.987 224 W CA 0.119 57.475 57.345 0.018 0.000 1.702 224 W CB 0.283 29.663 29.460 -0.133 0.000 1.138 224 W HN 0.545 nan 8.180 nan 0.000 0.552 225 N N 2.121 120.950 118.700 0.215 0.000 2.708 225 N HA -0.240 4.503 4.740 0.004 0.000 0.255 225 N C -0.164 175.412 175.510 0.109 0.000 1.046 225 N CA 0.959 54.103 53.050 0.158 0.000 0.715 225 N CB -1.361 37.228 38.487 0.170 0.000 0.895 225 N HN 0.371 nan 8.380 nan 0.000 0.545 226 I N -3.719 116.905 120.570 0.090 0.000 3.426 226 I HA 0.504 4.676 4.170 0.004 0.000 0.329 226 I C 1.362 177.505 176.117 0.042 0.000 1.553 226 I CA -0.265 61.066 61.300 0.052 0.000 1.019 226 I CB 0.286 38.301 38.000 0.024 0.000 1.376 226 I HN 0.136 nan 8.210 nan 0.000 0.525 227 A N 1.741 124.590 122.820 0.048 0.000 1.948 227 A HA -0.066 4.256 4.320 0.004 0.000 0.220 227 A C 2.188 179.794 177.584 0.038 0.000 1.177 227 A CA 2.090 54.151 52.037 0.040 0.000 0.636 227 A CB -1.044 17.980 19.000 0.039 0.000 0.815 227 A HN 0.636 nan 8.150 nan 0.000 0.449 228 G N -1.412 107.410 108.800 0.036 0.000 2.848 228 G HA2 0.189 4.152 3.960 0.004 0.000 0.208 228 G HA3 0.189 4.152 3.960 0.004 0.000 0.208 228 G C 0.974 175.892 174.900 0.030 0.000 1.152 228 G CA 0.511 45.630 45.100 0.033 0.000 0.789 228 G HN 0.373 nan 8.290 nan 0.000 0.531 229 L N -0.420 120.820 121.223 0.029 0.000 2.592 229 L HA 0.275 4.617 4.340 0.004 0.000 0.227 229 L C 0.480 177.370 176.870 0.034 0.000 1.127 229 L CA -0.054 54.802 54.840 0.026 0.000 0.884 229 L CB 0.020 42.089 42.059 0.017 0.000 1.065 229 L HN -0.021 nan 8.230 nan 0.000 0.457 230 K N -0.288 120.137 120.400 0.041 0.000 4.361 230 K HA -0.219 4.103 4.320 0.004 0.000 0.294 230 K C -0.617 176.018 176.600 0.059 0.000 0.970 230 K CA 0.492 56.811 56.287 0.054 0.000 0.913 230 K CB -2.363 30.173 32.500 0.059 0.000 1.583 230 K HN 0.285 nan 8.250 nan 0.000 0.438 231 C N 0.470 119.802 119.300 0.053 0.000 2.817 231 C HA 0.771 5.234 4.460 0.004 0.000 0.385 231 C C -0.333 174.694 174.990 0.061 0.000 1.050 231 C CA 0.242 59.296 59.018 0.060 0.000 1.245 231 C CB 0.881 28.647 27.740 0.042 0.000 1.706 231 C HN 0.825 nan 8.230 nan 0.000 0.488 232 A N 4.855 127.723 122.820 0.081 0.000 2.483 232 A HA 0.988 5.310 4.320 0.004 0.000 0.286 232 A C -1.550 176.083 177.584 0.082 0.000 1.207 232 A CA -0.470 51.616 52.037 0.081 0.000 0.764 232 A CB 1.516 20.560 19.000 0.073 0.000 1.341 232 A HN 0.754 nan 8.150 nan 0.000 0.428 233 Q N -0.276 119.559 119.800 0.059 0.000 2.347 233 Q HA 0.633 4.975 4.340 0.004 0.000 0.271 233 Q C -1.212 174.720 176.000 -0.113 0.000 1.064 233 Q CA -0.072 55.730 55.803 -0.003 0.000 0.800 233 Q CB 2.595 31.340 28.738 0.011 0.000 1.304 233 Q HN 0.669 nan 8.270 nan 0.000 0.438 234 I N 2.976 123.407 120.570 -0.233 0.000 2.339 234 I HA 0.485 4.657 4.170 0.004 0.000 0.290 234 I C -1.255 174.527 176.117 -0.558 0.000 0.994 234 I CA -0.718 60.282 61.300 -0.498 0.000 1.191 234 I CB 0.595 38.116 38.000 -0.799 0.000 1.343 234 I HN 0.642 nan 8.210 nan 0.000 0.458 235 I N 8.449 128.689 120.570 -0.551 0.000 2.371 235 I HA 0.279 4.452 4.170 0.004 0.000 0.282 235 I C -0.772 175.123 176.117 -0.371 0.000 1.031 235 I CA -0.420 60.660 61.300 -0.367 0.000 1.180 235 I CB 0.517 38.343 38.000 -0.289 0.000 1.336 235 I HN 0.375 nan 8.210 nan 0.000 0.467 236 F N 3.293 123.247 119.950 0.007 0.000 2.382 236 F HA 0.222 4.751 4.527 0.004 0.000 0.331 236 F C 1.477 177.341 175.800 0.106 0.000 1.121 236 F CA -0.260 57.719 58.000 -0.035 0.000 1.183 236 F CB 1.320 40.245 39.000 -0.126 0.000 1.207 236 F HN 0.460 nan 8.300 nan 0.000 0.555 237 S N -0.485 115.335 115.700 0.200 0.000 2.730 237 S HA 0.292 4.764 4.470 0.004 0.000 0.244 237 S C -0.626 173.957 174.600 -0.030 0.000 1.022 237 S CA -0.476 57.886 58.200 0.270 0.000 1.014 237 S CB -0.911 62.450 63.200 0.268 0.000 0.963 237 S HN 0.755 nan 8.310 nan 0.000 0.540 238 N N -0.639 117.709 118.700 -0.587 0.000 2.484 238 N HA 0.492 5.235 4.740 0.004 0.000 0.269 238 N C -2.888 171.955 175.510 -1.111 0.000 1.237 238 N CA -1.698 50.925 53.050 -0.712 0.000 0.838 238 N CB 0.916 39.262 38.487 -0.236 0.000 1.593 238 N HN -0.234 nan 8.380 nan 0.000 0.485 239 P HA -0.142 nan 4.420 nan 0.000 0.221 239 P C 0.914 178.049 177.300 -0.276 0.000 1.150 239 P CA 1.261 64.096 63.100 -0.442 0.000 0.800 239 P CB 0.099 31.823 31.700 0.040 0.000 0.787 240 S N -0.442 115.130 115.700 -0.213 0.000 2.371 240 S HA -0.134 4.338 4.470 0.004 0.000 0.224 240 S C 1.738 176.255 174.600 -0.138 0.000 1.029 240 S CA 1.132 59.256 58.200 -0.127 0.000 0.978 240 S CB -1.235 61.912 63.200 -0.088 0.000 0.833 240 S HN -0.013 nan 8.310 nan 0.000 0.466 241 D N 2.521 122.796 120.400 -0.208 0.000 2.117 241 D HA 0.044 4.686 4.640 0.004 0.000 0.197 241 D C 2.299 178.247 176.300 -0.586 0.000 0.987 241 D CA 1.489 55.349 54.000 -0.232 0.000 0.829 241 D CB -0.705 39.906 40.800 -0.316 0.000 0.961 241 D HN 0.555 nan 8.370 nan 0.000 0.460 242 A N 0.773 123.214 122.820 -0.632 0.000 1.933 242 A HA -0.202 4.121 4.320 0.004 0.000 0.218 242 A C 2.135 179.666 177.584 -0.087 0.000 1.175 242 A CA 1.805 53.618 52.037 -0.372 0.000 0.628 242 A CB -0.436 18.485 19.000 -0.132 0.000 0.814 242 A HN 0.124 nan 8.150 nan 0.000 0.444 243 E N -0.631 119.534 120.200 -0.059 0.000 2.152 243 E HA -0.185 4.167 4.350 0.004 0.000 0.192 243 E C 1.843 178.438 176.600 -0.009 0.000 0.983 243 E CA 1.437 57.841 56.400 0.006 0.000 0.818 243 E CB -0.539 29.169 29.700 0.014 0.000 0.758 243 E HN 0.778 nan 8.360 nan 0.000 0.467 244 H N -0.792 118.206 119.070 -0.120 0.000 2.353 244 H HA -0.151 4.407 4.556 0.004 0.000 0.300 244 H C 1.806 177.065 175.328 -0.114 0.000 1.090 244 H CA 1.538 57.489 56.048 -0.162 0.000 1.327 244 H CB -0.385 29.225 29.762 -0.254 0.000 1.383 244 H HN 0.429 nan 8.280 nan 0.000 0.508 245 W N 2.091 123.224 121.300 -0.278 0.000 2.335 245 W HA -0.217 4.445 4.660 0.004 0.000 0.311 245 W C 1.959 178.259 176.519 -0.364 0.000 1.213 245 W CA 1.507 58.672 57.345 -0.299 0.000 1.274 245 W CB -0.196 29.015 29.460 -0.416 0.000 1.148 245 W HN 0.387 nan 8.180 nan 0.000 0.498 246 Q N -0.002 119.703 119.800 -0.158 0.000 2.226 246 Q HA -0.247 4.095 4.340 0.004 0.000 0.204 246 Q C 2.167 178.029 176.000 -0.229 0.000 0.975 246 Q CA 1.593 57.296 55.803 -0.167 0.000 0.866 246 Q CB -0.342 28.412 28.738 0.026 0.000 0.915 246 Q HN 0.500 nan 8.270 nan 0.000 0.440 247 Q N -0.031 119.620 119.800 -0.248 0.000 2.435 247 Q HA 0.050 4.392 4.340 0.004 0.000 0.207 247 Q C 0.057 175.850 176.000 -0.344 0.000 0.956 247 Q CA 0.073 55.729 55.803 -0.245 0.000 0.917 247 Q CB 0.186 28.809 28.738 -0.193 0.000 0.997 247 Q HN 0.321 nan 8.270 nan 0.000 0.497 248 L N 0.962 121.882 121.223 -0.505 0.000 2.461 248 L HA 0.045 4.387 4.340 0.004 0.000 0.272 248 L C 0.661 177.271 176.870 -0.433 0.000 1.197 248 L CA -0.443 54.058 54.840 -0.565 0.000 0.836 248 L CB 0.609 42.185 42.059 -0.804 0.000 1.105 248 L HN 0.016 nan 8.230 nan 0.000 0.477 249 S N 3.178 118.670 115.700 -0.346 0.000 2.558 249 S HA 0.044 4.516 4.470 0.004 0.000 0.293 249 S C -1.383 173.053 174.600 -0.272 0.000 1.292 249 S CA -0.998 57.051 58.200 -0.252 0.000 1.063 249 S CB 0.725 63.811 63.200 -0.190 0.000 0.831 249 S HN 0.404 nan 8.310 nan 0.000 0.499 250 P HA -0.102 nan 4.420 nan 0.000 0.217 250 P C 1.467 178.680 177.300 -0.144 0.000 1.148 250 P CA 0.745 63.741 63.100 -0.173 0.000 0.828 250 P CB -0.070 31.563 31.700 -0.112 0.000 0.783 251 V N -0.557 119.283 119.914 -0.123 0.000 2.490 251 V HA -0.220 3.903 4.120 0.004 0.000 0.250 251 V C 2.310 178.343 176.094 -0.102 0.000 1.061 251 V CA 1.494 63.742 62.300 -0.085 0.000 1.064 251 V CB -1.045 30.739 31.823 -0.066 0.000 0.670 251 V HN 0.093 nan 8.190 nan 0.000 0.461 252 I N -0.536 119.928 120.570 -0.177 0.000 2.439 252 I HA -0.172 4.000 4.170 0.004 0.000 0.251 252 I C 2.205 178.206 176.117 -0.193 0.000 1.139 252 I CA 1.471 62.648 61.300 -0.204 0.000 1.438 252 I CB -0.214 37.580 38.000 -0.344 0.000 1.085 252 I HN 0.239 nan 8.210 nan 0.000 0.427 253 K N -0.203 120.051 120.400 -0.243 0.000 2.367 253 K HA 0.052 4.375 4.320 0.004 0.000 0.194 253 K C 0.290 176.902 176.600 0.021 0.000 1.027 253 K CA -0.101 56.078 56.287 -0.180 0.000 1.075 253 K CB 0.097 32.353 32.500 -0.407 0.000 0.845 253 K HN 0.133 nan 8.250 nan 0.000 0.529 254 D N -0.593 119.810 120.400 0.006 0.000 2.360 254 D HA 0.197 4.839 4.640 0.004 0.000 0.242 254 D C 1.030 177.383 176.300 0.088 0.000 1.184 254 D CA 1.261 55.294 54.000 0.055 0.000 0.930 254 D CB 0.975 41.795 40.800 0.033 0.000 1.161 254 D HN 0.183 nan 8.370 nan 0.000 0.447 255 G N 0.063 108.924 108.800 0.102 0.000 2.813 255 G HA2 0.065 4.028 3.960 0.004 0.000 0.194 255 G HA3 0.065 4.028 3.960 0.004 0.000 0.194 255 G C 0.258 175.221 174.900 0.104 0.000 1.010 255 G CA 0.225 45.386 45.100 0.102 0.000 0.771 255 G HN 0.809 nan 8.290 nan 0.000 0.485 256 A N 0.958 123.848 122.820 0.116 0.000 2.498 256 A HA 0.630 4.953 4.320 0.004 0.000 0.239 256 A C 1.009 178.650 177.584 0.095 0.000 1.068 256 A CA 1.119 53.220 52.037 0.106 0.000 0.766 256 A CB 0.305 19.376 19.000 0.118 0.000 1.003 256 A HN 1.905 nan 8.150 nan 0.000 0.497 257 S N 1.577 117.323 115.700 0.078 0.000 2.610 257 S HA 0.314 4.786 4.470 0.004 0.000 0.273 257 S C 1.026 175.668 174.600 0.070 0.000 1.274 257 S CA 0.209 58.450 58.200 0.068 0.000 1.023 257 S CB 1.002 64.233 63.200 0.051 0.000 0.962 257 S HN 0.649 nan 8.310 nan 0.000 0.523 258 T N 2.806 117.403 114.554 0.072 0.000 2.708 258 T HA -0.055 4.298 4.350 0.004 0.000 0.266 258 T C 1.694 176.431 174.700 0.062 0.000 1.037 258 T CA 1.633 63.777 62.100 0.072 0.000 1.146 258 T CB -0.563 68.349 68.868 0.074 0.000 0.865 258 T HN 0.570 nan 8.240 nan 0.000 0.435 259 L N 0.579 121.845 121.223 0.072 0.000 2.083 259 L HA -0.007 4.335 4.340 0.004 0.000 0.209 259 L C 2.984 179.873 176.870 0.032 0.000 1.083 259 L CA 1.260 56.135 54.840 0.060 0.000 0.752 259 L CB -0.922 41.183 42.059 0.077 0.000 0.899 259 L HN 0.361 nan 8.230 nan 0.000 0.433 260 G N 0.117 108.938 108.800 0.034 0.000 2.408 260 G HA2 -0.192 3.771 3.960 0.004 0.000 0.217 260 G HA3 -0.192 3.771 3.960 0.004 0.000 0.217 260 G C 1.635 176.543 174.900 0.012 0.000 1.150 260 G CA 0.414 45.526 45.100 0.020 0.000 0.776 260 G HN 0.217 nan 8.290 nan 0.000 0.542 261 L N -0.000 121.241 121.223 0.031 0.000 2.046 261 L HA -0.040 4.302 4.340 0.004 0.000 0.208 261 L C 2.818 179.693 176.870 0.010 0.000 1.077 261 L CA 0.787 55.646 54.840 0.033 0.000 0.747 261 L CB -0.327 41.763 42.059 0.051 0.000 0.896 261 L HN 0.188 nan 8.230 nan 0.000 0.432 262 I N -0.372 120.202 120.570 0.006 0.000 2.202 262 I HA -0.271 3.901 4.170 0.004 0.000 0.242 262 I C 2.792 178.885 176.117 -0.039 0.000 1.091 262 I CA 1.167 62.463 61.300 -0.007 0.000 1.368 262 I CB -0.445 37.554 38.000 -0.001 0.000 1.058 262 I HN 0.193 nan 8.210 nan 0.000 0.410 263 A N 0.716 123.505 122.820 -0.051 0.000 1.877 263 A HA -0.193 4.130 4.320 0.004 0.000 0.216 263 A C 2.533 180.007 177.584 -0.183 0.000 1.186 263 A CA 1.975 53.953 52.037 -0.099 0.000 0.620 263 A CB -0.934 18.022 19.000 -0.073 0.000 0.822 263 A HN 0.433 nan 8.150 nan 0.000 0.443 264 A N -0.440 122.282 122.820 -0.162 0.000 1.877 264 A HA -0.202 4.121 4.320 0.004 0.000 0.216 264 A C 2.041 179.470 177.584 -0.258 0.000 1.186 264 A CA 1.892 53.771 52.037 -0.263 0.000 0.620 264 A CB -0.619 18.308 19.000 -0.121 0.000 0.822 264 A HN 0.672 nan 8.150 nan 0.000 0.443 265 E N -0.230 119.917 120.200 -0.089 0.000 2.085 265 E HA -0.147 4.205 4.350 0.004 0.000 0.194 265 E C 2.107 178.641 176.600 -0.110 0.000 0.994 265 E CA 1.120 57.499 56.400 -0.035 0.000 0.801 265 E CB -0.258 29.439 29.700 -0.004 0.000 0.743 265 E HN 0.549 nan 8.360 nan 0.000 0.453 266 A N 1.101 123.849 122.820 -0.121 0.000 1.898 266 A HA -0.083 4.239 4.320 0.004 0.000 0.216 266 A C 2.398 179.819 177.584 -0.272 0.000 1.181 266 A CA 1.699 53.696 52.037 -0.067 0.000 0.620 266 A CB -0.806 18.167 19.000 -0.046 0.000 0.819 266 A HN 0.419 nan 8.150 nan 0.000 0.442 267 A N -1.054 121.421 122.820 -0.574 0.000 1.873 267 A HA -0.148 4.174 4.320 0.004 0.000 0.218 267 A C 2.111 178.994 177.584 -1.168 0.000 1.193 267 A CA 1.838 53.134 52.037 -1.234 0.000 0.629 267 A CB -0.899 17.134 19.000 -1.611 0.000 0.826 267 A HN 0.561 nan 8.150 nan 0.000 0.447 268 Y N -0.358 119.474 120.300 -0.780 0.000 2.242 268 Y HA -0.077 4.476 4.550 0.004 0.000 0.291 268 Y C 2.678 178.386 175.900 -0.320 0.000 1.137 268 Y CA 1.407 59.165 58.100 -0.570 0.000 1.181 268 Y CB -0.351 37.889 38.460 -0.365 0.000 0.989 268 Y HN 0.244 nan 8.280 nan 0.000 0.527 269 R N -1.804 118.553 120.500 -0.239 0.000 2.093 269 R HA -0.083 4.259 4.340 0.004 0.000 0.224 269 R C 0.704 176.609 176.300 -0.657 0.000 1.101 269 R CA 1.430 57.219 56.100 -0.519 0.000 0.979 269 R CB -0.131 29.656 30.300 -0.855 0.000 0.877 269 R HN 0.353 nan 8.270 nan 0.000 0.441 270 Y N -2.243 118.015 120.300 -0.070 0.000 2.563 270 Y HA 0.308 4.860 4.550 0.004 0.000 0.250 270 Y C 1.647 177.538 175.900 -0.015 0.000 1.126 270 Y CA -0.296 57.782 58.100 -0.037 0.000 1.231 270 Y CB 0.779 39.202 38.460 -0.062 0.000 1.288 270 Y HN 0.017 nan 8.280 nan 0.000 0.537 271 G N -0.903 107.911 108.800 0.023 0.000 3.141 271 G HA2 -0.021 3.941 3.960 0.004 0.000 0.218 271 G HA3 -0.021 3.941 3.960 0.004 0.000 0.218 271 G C 1.306 176.550 174.900 0.574 0.000 1.170 271 G CA 0.670 45.885 45.100 0.191 0.000 0.769 271 G HN 0.207 nan 8.290 nan 0.000 0.546 272 T N 0.903 115.712 114.554 0.425 0.000 2.777 272 T HA -0.081 4.271 4.350 0.004 0.000 0.266 272 T C 1.970 176.856 174.700 0.309 0.000 1.040 272 T CA 1.328 63.685 62.100 0.430 0.000 1.141 272 T CB -0.113 68.949 68.868 0.322 0.000 0.868 272 T HN 0.160 nan 8.240 nan 0.000 0.444 273 D N 0.650 121.202 120.400 0.255 0.000 2.104 273 D HA -0.069 4.573 4.640 0.004 0.000 0.194 273 D C 1.691 178.104 176.300 0.188 0.000 0.994 273 D CA 0.825 54.935 54.000 0.184 0.000 0.830 273 D CB -0.480 40.413 40.800 0.155 0.000 0.959 273 D HN 0.363 nan 8.370 nan 0.000 0.452 274 F N 1.193 121.210 119.950 0.112 0.000 2.102 274 F HA -0.179 4.350 4.527 0.004 0.000 0.298 274 F C 2.138 177.926 175.800 -0.019 0.000 1.105 274 F CA 0.839 58.868 58.000 0.049 0.000 1.239 274 F CB -0.329 38.745 39.000 0.124 0.000 0.991 274 F HN -0.086 nan 8.300 nan 0.000 0.474 275 L N 1.311 122.693 121.223 0.265 0.000 2.012 275 L HA -0.282 4.061 4.340 0.004 0.000 0.210 275 L C 2.050 178.873 176.870 -0.078 0.000 1.073 275 L CA 2.045 56.883 54.840 -0.003 0.000 0.748 275 L CB -1.207 40.920 42.059 0.113 0.000 0.891 275 L HN 0.121 nan 8.230 nan 0.000 0.431 276 N N -0.916 117.790 118.700 0.009 0.000 2.166 276 N HA -0.179 4.563 4.740 0.004 0.000 0.186 276 N C 1.828 177.293 175.510 -0.074 0.000 1.019 276 N CA 1.467 54.512 53.050 -0.007 0.000 0.856 276 N CB -0.422 38.085 38.487 0.033 0.000 0.993 276 N HN 0.457 nan 8.380 nan 0.000 0.426 277 Q N 0.470 120.179 119.800 -0.152 0.000 2.123 277 Q HA -0.072 4.271 4.340 0.004 0.000 0.199 277 Q C 2.051 177.861 176.000 -0.316 0.000 0.966 277 Q CA 1.093 56.774 55.803 -0.204 0.000 0.845 277 Q CB -0.319 28.271 28.738 -0.245 0.000 0.907 277 Q HN 0.641 nan 8.270 nan 0.000 0.439 278 E N 0.077 119.951 120.200 -0.543 0.000 2.058 278 E HA -0.172 4.180 4.350 0.004 0.000 0.194 278 E C 1.969 178.434 176.600 -0.224 0.000 0.997 278 E CA 1.519 57.523 56.400 -0.660 0.000 0.801 278 E CB -0.053 29.167 29.700 -0.799 0.000 0.746 278 E HN 0.325 nan 8.360 nan 0.000 0.450 279 V N 1.061 120.909 119.914 -0.109 0.000 2.407 279 V HA -0.247 3.876 4.120 0.004 0.000 0.248 279 V C 2.394 178.523 176.094 0.057 0.000 1.055 279 V CA 1.707 64.035 62.300 0.047 0.000 1.049 279 V CB -0.601 31.270 31.823 0.081 0.000 0.662 279 V HN 0.462 nan 8.190 nan 0.000 0.455 280 A N -1.154 121.678 122.820 0.020 0.000 1.902 280 A HA -0.273 4.049 4.320 0.004 0.000 0.217 280 A C 2.139 179.736 177.584 0.022 0.000 1.181 280 A CA 2.061 54.110 52.037 0.021 0.000 0.623 280 A CB -0.740 18.268 19.000 0.013 0.000 0.818 280 A HN 0.613 nan 8.150 nan 0.000 0.443 281 Y N 0.393 120.659 120.300 -0.056 0.000 2.200 281 Y HA -0.109 4.441 4.550 0.001 0.000 0.290 281 Y C 2.039 177.993 175.900 0.089 0.000 1.137 281 Y CA 1.726 59.837 58.100 0.018 0.000 1.163 281 Y CB -0.199 38.268 38.460 0.012 0.000 0.988 281 Y HN 0.222 nan 8.280 nan 0.000 0.518 282 L N 0.154 121.538 121.223 0.268 0.000 2.046 282 L HA -0.263 4.079 4.340 0.004 0.000 0.208 282 L C 2.542 179.318 176.870 -0.157 0.000 1.077 282 L CA 1.948 56.941 54.840 0.255 0.000 0.747 282 L CB -0.626 41.606 42.059 0.289 0.000 0.896 282 L HN 0.135 nan 8.230 nan 0.000 0.432 283 K N 0.238 120.381 120.400 -0.429 0.000 2.063 283 K HA -0.199 4.124 4.320 0.004 0.000 0.208 283 K C 1.965 178.413 176.600 -0.253 0.000 1.048 283 K CA 1.628 57.528 56.287 -0.645 0.000 0.928 283 K CB 0.022 32.362 32.500 -0.267 0.000 0.713 283 K HN 0.253 nan 8.250 nan 0.000 0.442 284 N N 1.183 119.786 118.700 -0.162 0.000 2.142 284 N HA -0.130 4.612 4.740 0.004 0.000 0.186 284 N C 1.462 176.906 175.510 -0.110 0.000 1.023 284 N CA 1.143 54.115 53.050 -0.130 0.000 0.852 284 N CB -0.580 37.784 38.487 -0.204 0.000 0.998 284 N HN 0.246 nan 8.380 nan 0.000 0.424 285 N N 0.592 119.218 118.700 -0.124 0.000 2.104 285 N HA -0.177 4.566 4.740 0.004 0.000 0.190 285 N C 1.674 177.075 175.510 -0.182 0.000 1.024 285 N CA 0.820 53.845 53.050 -0.042 0.000 0.853 285 N CB -0.731 37.858 38.487 0.170 0.000 1.008 285 N HN 0.500 nan 8.380 nan 0.000 0.424 286 H N 1.052 119.824 119.070 -0.496 0.000 2.319 286 H HA -0.102 4.456 4.556 0.004 0.000 0.299 286 H C 0.589 175.729 175.328 -0.313 0.000 1.092 286 H CA 1.678 57.345 56.048 -0.635 0.000 1.302 286 H CB 0.006 29.429 29.762 -0.565 0.000 1.373 286 H HN 0.121 nan 8.280 nan 0.000 0.497 287 D N 0.207 120.552 120.400 -0.091 0.000 2.117 287 D HA -0.143 4.499 4.640 0.004 0.000 0.197 287 D C 2.133 178.422 176.300 -0.020 0.000 0.987 287 D CA 0.911 54.894 54.000 -0.029 0.000 0.829 287 D CB -0.851 40.039 40.800 0.151 0.000 0.961 287 D HN 0.362 nan 8.370 nan 0.000 0.460 288 F N 1.383 121.253 119.950 -0.133 0.000 2.069 288 F HA -0.143 4.388 4.527 0.008 0.000 0.298 288 F C 2.073 177.775 175.800 -0.163 0.000 1.113 288 F CA 1.274 59.212 58.000 -0.103 0.000 1.214 288 F CB -0.460 38.472 39.000 -0.113 0.000 0.978 288 F HN -0.115 nan 8.300 nan 0.000 0.474 289 L N -0.381 120.589 121.223 -0.421 0.000 2.046 289 L HA -0.199 4.144 4.340 0.004 0.000 0.208 289 L C 2.460 179.016 176.870 -0.523 0.000 1.077 289 L CA 0.948 55.473 54.840 -0.524 0.000 0.747 289 L CB -0.833 41.014 42.059 -0.354 0.000 0.896 289 L HN 0.282 nan 8.230 nan 0.000 0.432 290 L N -0.512 120.340 121.223 -0.619 0.000 2.079 290 L HA -0.256 4.086 4.340 0.004 0.000 0.210 290 L C 2.268 178.748 176.870 -0.650 0.000 1.081 290 L CA 2.054 56.478 54.840 -0.692 0.000 0.752 290 L CB -0.465 41.024 42.059 -0.950 0.000 0.896 290 L HN 0.284 nan 8.230 nan 0.000 0.433 291 H N -2.153 116.743 119.070 -0.290 0.000 2.520 291 H HA 0.111 4.669 4.556 0.003 0.000 0.279 291 H C 1.738 176.911 175.328 -0.258 0.000 0.990 291 H CA 0.712 56.625 56.048 -0.224 0.000 1.288 291 H CB 0.364 30.029 29.762 -0.161 0.000 1.446 291 H HN 0.263 nan 8.280 nan 0.000 0.538 292 E N 0.534 120.538 120.200 -0.326 0.000 2.216 292 E HA 0.004 4.356 4.350 0.004 0.000 0.192 292 E C 2.162 178.603 176.600 -0.266 0.000 0.973 292 E CA 0.192 56.388 56.400 -0.339 0.000 0.851 292 E CB 0.267 29.601 29.700 -0.610 0.000 0.804 292 E HN 0.467 nan 8.360 nan 0.000 0.477 293 I N 1.659 122.050 120.570 -0.298 0.000 2.127 293 I HA -0.225 3.947 4.170 0.004 0.000 0.241 293 I C -0.670 175.359 176.117 -0.147 0.000 1.075 293 I CA 1.403 62.576 61.300 -0.211 0.000 1.334 293 I CB -1.339 36.527 38.000 -0.224 0.000 1.040 293 I HN 0.048 nan 8.210 nan 0.000 0.405 294 P HA -0.157 nan 4.420 nan 0.000 0.220 294 P C 1.213 178.471 177.300 -0.070 0.000 1.148 294 P CA 1.409 64.442 63.100 -0.111 0.000 0.803 294 P CB -0.038 31.592 31.700 -0.117 0.000 0.782 295 K N -0.756 119.600 120.400 -0.073 0.000 2.228 295 K HA 0.031 4.353 4.320 0.004 0.000 0.202 295 K C 1.958 178.541 176.600 -0.028 0.000 1.051 295 K CA 0.912 57.171 56.287 -0.046 0.000 0.960 295 K CB -0.017 32.453 32.500 -0.050 0.000 0.743 295 K HN 0.157 nan 8.250 nan 0.000 0.458 296 R N -0.016 120.465 120.500 -0.032 0.000 2.279 296 R HA 0.250 4.593 4.340 0.004 0.000 0.195 296 R C 0.438 176.761 176.300 0.039 0.000 0.905 296 R CA 0.243 56.344 56.100 0.001 0.000 1.044 296 R CB 0.664 30.956 30.300 -0.013 0.000 1.056 296 R HN 0.032 nan 8.270 nan 0.000 0.535 297 I N 2.417 123.010 120.570 0.038 0.000 2.668 297 I HA 0.262 4.435 4.170 0.004 0.000 0.276 297 I C -2.534 173.636 176.117 0.088 0.000 1.139 297 I CA -2.309 59.058 61.300 0.111 0.000 1.133 297 I CB 1.681 39.768 38.000 0.145 0.000 1.327 297 I HN -0.323 nan 8.210 nan 0.000 0.520 298 P HA 0.112 nan 4.420 nan 0.000 0.264 298 P C 1.041 178.367 177.300 0.043 0.000 1.193 298 P CA 0.811 63.935 63.100 0.040 0.000 0.763 298 P CB 0.772 32.496 31.700 0.039 0.000 0.810 299 G N 2.194 110.990 108.800 -0.006 0.000 2.234 299 G HA2 -0.196 3.766 3.960 0.004 0.000 0.235 299 G HA3 -0.196 3.766 3.960 0.004 0.000 0.235 299 G C 0.435 175.277 174.900 -0.096 0.000 0.997 299 G CA -0.058 45.022 45.100 -0.033 0.000 0.623 299 G HN 0.841 nan 8.290 nan 0.000 0.514 300 A N 0.569 123.324 122.820 -0.108 0.000 2.488 300 A HA 0.597 4.919 4.320 0.004 0.000 0.249 300 A C 0.420 177.820 177.584 -0.307 0.000 1.083 300 A CA 0.849 52.688 52.037 -0.331 0.000 0.768 300 A CB 0.244 19.049 19.000 -0.326 0.000 1.017 300 A HN 0.473 nan 8.150 nan 0.000 0.496 301 K N 1.508 121.680 120.400 -0.380 0.000 2.371 301 K HA 0.722 5.044 4.320 0.004 0.000 0.251 301 K C -1.422 175.032 176.600 -0.244 0.000 0.934 301 K CA -0.262 55.871 56.287 -0.256 0.000 0.798 301 K CB 2.196 34.577 32.500 -0.198 0.000 1.204 301 K HN 0.647 nan 8.250 nan 0.000 0.427 302 I N 1.149 121.619 120.570 -0.166 0.000 2.619 302 I HA 0.212 4.384 4.170 0.004 0.000 0.292 302 I C -0.578 175.506 176.117 -0.055 0.000 1.100 302 I CA -0.708 60.524 61.300 -0.113 0.000 1.043 302 I CB 2.535 40.433 38.000 -0.169 0.000 1.239 302 I HN 0.457 nan 8.210 nan 0.000 0.420 303 T N 5.814 120.382 114.554 0.024 0.000 2.799 303 T HA 0.414 4.766 4.350 0.004 0.000 0.286 303 T C -2.079 172.663 174.700 0.070 0.000 0.973 303 T CA -0.923 61.201 62.100 0.041 0.000 1.035 303 T CB 1.004 69.915 68.868 0.072 0.000 0.932 303 T HN 0.308 nan 8.240 nan 0.000 0.469 307 A N 0.473 122.776 122.820 -0.862 0.000 2.566 307 A HA 0.818 5.140 4.320 0.004 0.000 0.290 307 A C -0.526 176.997 177.584 -0.102 0.000 1.071 307 A CA -0.008 51.730 52.037 -0.498 0.000 0.658 307 A CB 0.789 19.619 19.000 -0.283 0.000 1.285 307 A HN 0.672 nan 8.150 nan 0.000 0.427 308 T N -2.670 111.899 114.554 0.025 0.000 0.541 308 T HA -0.113 4.240 4.350 0.004 0.000 0.774 308 T C -0.090 174.655 174.700 0.075 0.000 0.992 308 T CA 1.480 63.545 62.100 -0.059 0.000 4.077 308 T CB -1.433 67.228 68.868 -0.345 0.000 2.303 308 T HN 2.291 nan 8.240 nan 0.000 0.398 309 Y N 0.373 120.560 120.300 -0.188 0.000 2.681 309 Y HA 0.797 5.350 4.550 0.005 0.000 0.267 309 Y C 0.270 175.687 175.900 -0.805 0.000 1.166 309 Y CA -1.365 56.226 58.100 -0.848 0.000 1.209 309 Y CB -0.212 37.905 38.460 -0.572 0.000 1.161 309 Y HN 0.733 nan 8.280 nan 0.000 0.534 313 I N 4.513 124.988 120.570 -0.158 0.000 2.378 313 I HA 0.149 4.321 4.170 0.004 0.000 0.291 313 I C 0.015 175.723 176.117 -0.682 0.000 0.992 313 I CA -0.382 60.675 61.300 -0.405 0.000 1.154 313 I CB 1.555 39.250 38.000 -0.508 0.000 1.315 313 I HN 0.143 nan 8.210 nan 0.000 0.448 314 D N 5.572 125.512 120.400 -0.766 0.000 2.295 314 D HA 0.222 4.864 4.640 0.004 0.000 0.248 314 D C -0.180 175.552 176.300 -0.948 0.000 1.154 314 D CA 0.081 53.392 54.000 -1.149 0.000 0.857 314 D CB 0.695 40.972 40.800 -0.871 0.000 1.117 314 D HN 0.282 nan 8.370 nan 0.000 0.468 315 F N 2.230 121.854 119.950 -0.543 0.000 2.654 315 F HA 0.289 4.818 4.527 0.003 0.000 0.303 315 F C 2.022 177.640 175.800 -0.304 0.000 1.099 315 F CA -0.378 57.438 58.000 -0.306 0.000 1.270 315 F CB 0.286 39.182 39.000 -0.172 0.000 1.024 315 F HN 0.258 nan 8.300 nan 0.000 0.548 316 R N 0.182 120.518 120.500 -0.273 0.000 2.189 316 R HA -0.087 4.256 4.340 0.004 0.000 0.223 316 R C 0.696 176.916 176.300 -0.133 0.000 1.092 316 R CA 1.147 57.128 56.100 -0.197 0.000 0.989 316 R CB -0.163 29.997 30.300 -0.233 0.000 0.876 316 R HN 0.216 nan 8.270 nan 0.000 0.457 317 D N 0.395 120.715 120.400 -0.133 0.000 2.340 317 D HA -0.027 4.615 4.640 0.004 0.000 0.220 317 D C 0.755 177.022 176.300 -0.054 0.000 1.039 317 D CA 0.497 54.444 54.000 -0.087 0.000 0.866 317 D CB 0.303 41.048 40.800 -0.091 0.000 0.913 317 D HN 0.270 nan 8.370 nan 0.000 0.523 318 T N -1.421 113.106 114.554 -0.045 0.000 2.824 318 T HA 0.253 4.606 4.350 0.004 0.000 0.277 318 T C 1.198 175.843 174.700 -0.091 0.000 0.975 318 T CA -0.409 61.669 62.100 -0.037 0.000 0.966 318 T CB 1.497 70.339 68.868 -0.043 0.000 1.054 318 T HN -0.039 nan 8.240 nan 0.000 0.533 319 T N -1.324 113.176 114.554 -0.090 0.000 3.248 319 T HA 0.365 4.718 4.350 0.004 0.000 0.271 319 T C 0.552 175.043 174.700 -0.349 0.000 1.005 319 T CA -0.611 61.433 62.100 -0.095 0.000 0.902 319 T CB -0.957 67.942 68.868 0.053 0.000 1.102 319 T HN 0.595 nan 8.240 nan 0.000 0.548 320 I N 2.164 122.305 120.570 -0.714 0.000 2.775 320 I HA 0.072 4.244 4.170 0.004 0.000 0.290 320 I C 0.770 176.589 176.117 -0.497 0.000 1.203 320 I CA 0.099 60.809 61.300 -0.984 0.000 1.433 320 I CB 0.498 37.913 38.000 -0.975 0.000 1.354 320 I HN 0.355 nan 8.210 nan 0.000 0.579 321 E N 4.805 124.763 120.200 -0.403 0.000 2.229 321 E HA 0.454 4.806 4.350 0.004 0.000 0.283 321 E C 0.403 176.889 176.600 -0.188 0.000 1.030 321 E CA 0.318 56.589 56.400 -0.216 0.000 0.836 321 E CB 0.875 30.493 29.700 -0.137 0.000 1.068 321 E HN 0.804 nan 8.360 nan 0.000 0.401 322 G N 2.867 111.582 108.800 -0.140 0.000 2.642 322 G HA2 -0.281 3.681 3.960 0.004 0.000 0.231 322 G HA3 -0.281 3.681 3.960 0.004 0.000 0.231 322 G C -0.161 174.667 174.900 -0.120 0.000 1.338 322 G CA -0.276 44.759 45.100 -0.107 0.000 0.883 322 G HN 0.664 nan 8.290 nan 0.000 0.570 323 S N 1.065 116.714 115.700 -0.084 0.000 2.515 323 S HA 0.408 4.880 4.470 0.004 0.000 0.285 323 S C -0.210 174.331 174.600 -0.098 0.000 1.265 323 S CA 0.095 58.255 58.200 -0.067 0.000 1.079 323 S CB 0.846 64.029 63.200 -0.027 0.000 0.877 323 S HN 0.444 nan 8.310 nan 0.000 0.493 324 P HA -0.103 nan 4.420 nan 0.000 0.216 324 P C 1.743 179.006 177.300 -0.061 0.000 1.150 324 P CA 0.951 63.911 63.100 -0.234 0.000 0.837 324 P CB -0.026 31.486 31.700 -0.314 0.000 0.786 325 S N -0.321 115.399 115.700 0.034 0.000 2.359 325 S HA -0.248 4.225 4.470 0.004 0.000 0.224 325 S C 1.890 176.508 174.600 0.030 0.000 1.035 325 S CA 1.623 59.879 58.200 0.094 0.000 1.018 325 S CB -0.793 62.491 63.200 0.140 0.000 0.876 325 S HN 0.173 nan 8.310 nan 0.000 0.448 326 E N -0.481 119.721 120.200 0.003 0.000 2.106 326 E HA -0.100 4.252 4.350 0.004 0.000 0.192 326 E C 1.793 178.339 176.600 -0.091 0.000 0.984 326 E CA 1.285 57.668 56.400 -0.029 0.000 0.806 326 E CB -0.307 29.387 29.700 -0.011 0.000 0.750 326 E HN 0.686 nan 8.360 nan 0.000 0.458 327 F N 0.742 120.527 119.950 -0.274 0.000 2.095 327 F HA -0.230 4.300 4.527 0.004 0.000 0.298 327 F C 1.728 177.275 175.800 -0.423 0.000 1.104 327 F CA 1.446 59.193 58.000 -0.422 0.000 1.232 327 F CB -0.258 38.329 39.000 -0.689 0.000 0.987 327 F HN -0.084 nan 8.300 nan 0.000 0.475 328 F N 0.361 120.141 119.950 -0.282 0.000 2.234 328 F HA -0.099 4.430 4.527 0.004 0.000 0.299 328 F C 2.277 177.870 175.800 -0.344 0.000 1.087 328 F CA 1.144 58.929 58.000 -0.358 0.000 1.340 328 F CB -0.896 37.985 39.000 -0.198 0.000 1.031 328 F HN -0.011 nan 8.300 nan 0.000 0.500 329 I N -0.307 120.170 120.570 -0.155 0.000 2.163 329 I HA -0.242 3.931 4.170 0.004 0.000 0.240 329 I C 2.360 178.352 176.117 -0.207 0.000 1.081 329 I CA 1.502 62.670 61.300 -0.220 0.000 1.353 329 I CB -0.545 37.300 38.000 -0.258 0.000 1.054 329 I HN -0.030 nan 8.210 nan 0.000 0.407 330 E N 0.253 120.313 120.200 -0.234 0.000 2.072 330 E HA -0.111 4.241 4.350 0.004 0.000 0.190 330 E C 2.017 178.451 176.600 -0.276 0.000 0.982 330 E CA 0.855 57.128 56.400 -0.211 0.000 0.803 330 E CB -0.178 29.414 29.700 -0.180 0.000 0.755 330 E HN 0.414 nan 8.360 nan 0.000 0.453 331 K N -0.709 119.395 120.400 -0.494 0.000 2.335 331 K HA 0.352 4.674 4.320 0.004 0.000 0.195 331 K C 1.749 178.136 176.600 -0.354 0.000 1.058 331 K CA 0.870 56.849 56.287 -0.514 0.000 0.988 331 K CB 0.547 32.494 32.500 -0.921 0.000 0.880 331 K HN 0.236 nan 8.250 nan 0.000 0.513 332 A N 0.959 123.594 122.820 -0.308 0.000 2.343 332 A HA 0.092 4.415 4.320 0.004 0.000 0.223 332 A C -0.061 177.485 177.584 -0.064 0.000 1.214 332 A CA -0.034 51.947 52.037 -0.093 0.000 0.900 332 A CB 0.157 19.208 19.000 0.086 0.000 0.942 332 A HN 0.064 nan 8.150 nan 0.000 0.507 333 K N -0.522 119.816 120.400 -0.103 0.000 3.148 333 K HA -0.132 4.191 4.320 0.004 0.000 0.267 333 K C -0.694 175.861 176.600 -0.075 0.000 0.996 333 K CA 0.816 57.053 56.287 -0.083 0.000 0.737 333 K CB -2.706 29.769 32.500 -0.042 0.000 1.308 333 K HN 0.364 nan 8.250 nan 0.000 0.470 334 V N -0.298 119.560 119.914 -0.094 0.000 2.577 334 V HA 0.694 4.816 4.120 0.004 0.000 0.303 334 V C 0.407 176.404 176.094 -0.161 0.000 1.042 334 V CA -0.514 61.730 62.300 -0.093 0.000 0.872 334 V CB 2.025 33.813 31.823 -0.059 0.000 0.998 334 V HN 0.471 nan 8.190 nan 0.000 0.423 338 D N 0.599 121.346 120.400 0.578 0.000 2.343 338 D HA 0.208 4.850 4.640 0.004 0.000 0.255 338 D C 1.161 177.818 176.300 0.596 0.000 1.187 338 D CA 0.280 54.555 54.000 0.458 0.000 0.875 338 D CB 1.156 42.175 40.800 0.364 0.000 1.136 338 D HN 0.703 nan 8.370 nan 0.000 0.469 339 G N 3.096 112.129 108.800 0.389 0.000 2.498 339 G HA2 -0.199 3.763 3.960 0.004 0.000 0.219 339 G HA3 -0.199 3.763 3.960 0.004 0.000 0.219 339 G C 1.366 176.598 174.900 0.552 0.000 1.119 339 G CA 0.788 46.177 45.100 0.481 0.000 0.766 339 G HN 0.603 nan 8.290 nan 0.000 0.552 340 A N 0.078 123.040 122.820 0.236 0.000 2.125 340 A HA -0.008 4.315 4.320 0.004 0.000 0.219 340 A C 1.986 179.527 177.584 -0.071 0.000 1.156 340 A CA 0.919 52.956 52.037 -0.000 0.000 0.671 340 A CB -0.569 18.297 19.000 -0.224 0.000 0.794 340 A HN 0.569 nan 8.150 nan 0.000 0.459 341 W N -1.878 119.556 121.300 0.223 0.000 2.699 341 W HA 0.084 4.747 4.660 0.004 0.000 0.249 341 W C 0.919 177.370 176.519 -0.113 0.000 1.280 341 W CA -0.100 57.234 57.345 -0.018 0.000 1.345 341 W CB -0.183 29.240 29.460 -0.062 0.000 1.128 341 W HN 0.355 nan 8.180 nan 0.000 0.642 342 F N 0.306 120.430 119.950 0.291 0.000 2.727 342 F HA 0.429 4.959 4.527 0.004 0.000 0.302 342 F C 1.205 177.167 175.800 0.270 0.000 1.097 342 F CA 0.576 58.761 58.000 0.310 0.000 1.330 342 F CB -0.246 38.885 39.000 0.219 0.000 1.084 342 F HN -0.171 nan 8.300 nan 0.000 0.578 343 G N 0.515 109.399 108.800 0.141 0.000 2.335 343 G HA2 -0.047 3.915 3.960 0.004 0.000 0.592 343 G HA3 -0.047 3.915 3.960 0.004 0.000 0.592 343 G C 0.460 175.340 174.900 -0.033 0.000 1.442 343 G CA -0.306 44.779 45.100 -0.024 0.000 0.976 343 G HN 0.224 nan 8.290 nan 0.000 0.652 344 E N -0.369 119.766 120.200 -0.107 0.000 2.209 344 E HA -0.142 4.211 4.350 0.004 0.000 0.196 344 E C 0.799 177.414 176.600 0.025 0.000 0.993 344 E CA 1.498 57.860 56.400 -0.063 0.000 0.819 344 E CB 0.007 29.660 29.700 -0.079 0.000 0.745 344 E HN 0.340 nan 8.360 nan 0.000 0.477 345 D N 0.729 121.165 120.400 0.059 0.000 2.349 345 D HA 0.025 4.668 4.640 0.004 0.000 0.224 345 D C 1.621 178.026 176.300 0.175 0.000 1.029 345 D CA 0.796 54.862 54.000 0.111 0.000 0.879 345 D CB 0.260 41.116 40.800 0.094 0.000 0.906 345 D HN 0.402 nan 8.370 nan 0.000 0.528 346 G N 0.058 108.982 108.800 0.207 0.000 2.813 346 G HA2 -0.089 3.873 3.960 0.004 0.000 0.209 346 G HA3 -0.089 3.873 3.960 0.004 0.000 0.209 346 G C 0.767 175.873 174.900 0.343 0.000 1.150 346 G CA 0.015 45.311 45.100 0.326 0.000 0.785 346 G HN 0.111 nan 8.290 nan 0.000 0.535 347 T N 0.954 115.647 114.554 0.231 0.000 2.871 347 T HA 0.389 4.742 4.350 0.004 0.000 0.296 347 T C 1.494 176.302 174.700 0.180 0.000 0.998 347 T CA 1.194 63.381 62.100 0.145 0.000 1.162 347 T CB 0.797 69.700 68.868 0.059 0.000 0.947 347 T HN 0.856 nan 8.240 nan 0.000 0.536 348 G N 2.361 111.215 108.800 0.090 0.000 2.213 348 G HA2 -0.205 3.758 3.960 0.004 0.000 0.236 348 G HA3 -0.205 3.758 3.960 0.004 0.000 0.236 348 G C -0.024 174.806 174.900 -0.117 0.000 0.991 348 G CA -0.562 44.526 45.100 -0.021 0.000 0.629 348 G HN 0.588 nan 8.290 nan 0.000 0.517 349 F N 0.480 120.318 119.950 -0.186 0.000 2.450 349 F HA 0.772 5.301 4.527 0.004 0.000 0.328 349 F C 0.960 176.588 175.800 -0.287 0.000 1.068 349 F CA -0.758 56.960 58.000 -0.470 0.000 1.007 349 F CB 1.616 39.839 39.000 -1.294 0.000 1.251 349 F HN 0.148 nan 8.300 nan 0.000 0.492 350 C N 0.939 120.198 119.300 -0.069 0.000 2.898 350 C HA 0.601 5.063 4.460 0.004 0.000 0.304 350 C C -0.478 174.534 174.990 0.037 0.000 1.237 350 C CA -1.115 57.958 59.018 0.092 0.000 1.529 350 C CB 2.267 30.192 27.740 0.307 0.000 2.021 350 C HN 0.767 nan 8.230 nan 0.000 0.474 351 R N 1.790 122.422 120.500 0.219 0.000 2.343 351 R HA 0.708 5.051 4.340 0.004 0.000 0.320 351 R C -1.492 174.986 176.300 0.297 0.000 0.956 351 R CA -0.408 55.881 56.100 0.314 0.000 0.836 351 R CB 0.939 31.460 30.300 0.368 0.000 1.151 351 R HN 0.832 nan 8.270 nan 0.000 0.450 352 L N 4.236 125.624 121.223 0.276 0.000 2.307 352 L HA 0.423 4.765 4.340 0.004 0.000 0.284 352 L C -0.887 176.159 176.870 0.293 0.000 1.023 352 L CA -0.746 54.247 54.840 0.255 0.000 0.810 352 L CB 1.525 43.710 42.059 0.211 0.000 1.231 352 L HN 0.583 nan 8.230 nan 0.000 0.423 353 N N 4.516 123.351 118.700 0.226 0.000 2.437 353 N HA 0.121 4.863 4.740 0.004 0.000 0.243 353 N C -0.132 175.457 175.510 0.132 0.000 1.041 353 N CA -0.440 52.707 53.050 0.160 0.000 0.940 353 N CB 0.615 39.150 38.487 0.080 0.000 1.133 353 N HN 0.588 nan 8.380 nan 0.000 0.506 354 F N 1.548 121.588 119.950 0.150 0.000 2.645 354 F HA 0.520 5.049 4.527 0.003 0.000 0.300 354 F C 0.792 176.626 175.800 0.057 0.000 1.115 354 F CA -1.043 57.021 58.000 0.108 0.000 1.355 354 F CB -0.201 38.888 39.000 0.149 0.000 1.026 354 F HN 0.388 nan 8.300 nan 0.000 0.536 355 A N 1.197 123.833 122.820 -0.306 0.000 3.077 355 A HA 0.516 4.839 4.320 0.004 0.000 0.255 355 A C 0.384 177.634 177.584 -0.557 0.000 1.728 355 A CA 0.298 52.028 52.037 -0.513 0.000 1.383 355 A CB -0.925 17.338 19.000 -1.229 0.000 1.097 355 A HN 0.467 nan 8.150 nan 0.000 0.634 356 T N -0.913 113.514 114.554 -0.212 0.000 2.671 356 T HA 0.516 4.869 4.350 0.004 0.000 0.300 356 T C 0.105 174.761 174.700 -0.073 0.000 1.238 356 T CA 0.195 62.201 62.100 -0.157 0.000 1.020 356 T CB 1.038 69.853 68.868 -0.088 0.000 1.503 356 T HN 0.831 nan 8.240 nan 0.000 0.497 357 S N 1.160 116.544 115.700 -0.528 0.000 2.585 357 S HA 0.305 4.777 4.470 0.004 0.000 0.273 357 S C 1.213 175.734 174.600 -0.132 0.000 1.339 357 S CA -0.345 57.460 58.200 -0.659 0.000 1.028 357 S CB 1.109 63.628 63.200 -1.135 0.000 0.906 357 S HN 0.783 nan 8.310 nan 0.000 0.528 358 R N 1.330 121.829 120.500 -0.001 0.000 2.103 358 R HA -0.131 4.211 4.340 0.004 0.000 0.242 358 R C 2.003 178.208 176.300 -0.158 0.000 1.142 358 R CA 2.242 58.257 56.100 -0.143 0.000 0.960 358 R CB -0.959 29.193 30.300 -0.247 0.000 0.858 358 R HN 0.910 nan 8.270 nan 0.000 0.439 359 E N -0.705 119.411 120.200 -0.139 0.000 2.058 359 E HA -0.182 4.170 4.350 0.004 0.000 0.194 359 E C 1.897 178.457 176.600 -0.067 0.000 0.997 359 E CA 1.801 58.140 56.400 -0.102 0.000 0.801 359 E CB -0.087 29.552 29.700 -0.101 0.000 0.746 359 E HN 0.178 nan 8.360 nan 0.000 0.450 360 V N 1.505 121.368 119.914 -0.085 0.000 2.343 360 V HA -0.257 3.866 4.120 0.004 0.000 0.247 360 V C 2.366 178.469 176.094 0.015 0.000 1.051 360 V CA 1.417 63.700 62.300 -0.028 0.000 1.036 360 V CB -0.416 31.388 31.823 -0.031 0.000 0.654 360 V HN 0.265 nan 8.190 nan 0.000 0.451 361 L N -0.404 120.836 121.223 0.028 0.000 2.046 361 L HA -0.182 4.161 4.340 0.004 0.000 0.208 361 L C 2.650 179.610 176.870 0.150 0.000 1.077 361 L CA 1.667 56.572 54.840 0.109 0.000 0.747 361 L CB -0.680 41.482 42.059 0.172 0.000 0.896 361 L HN 0.404 nan 8.230 nan 0.000 0.432 362 E N -0.099 120.165 120.200 0.108 0.000 2.077 362 E HA -0.272 4.080 4.350 0.004 0.000 0.193 362 E C 2.018 178.672 176.600 0.089 0.000 0.989 362 E CA 1.316 57.802 56.400 0.143 0.000 0.800 362 E CB -0.031 29.703 29.700 0.057 0.000 0.746 362 E HN 0.384 nan 8.360 nan 0.000 0.452 363 E N 1.366 121.596 120.200 0.050 0.000 2.077 363 E HA -0.159 4.193 4.350 0.004 0.000 0.193 363 E C 1.872 178.497 176.600 0.042 0.000 0.989 363 E CA 1.478 57.902 56.400 0.040 0.000 0.800 363 E CB -0.218 29.499 29.700 0.028 0.000 0.746 363 E HN 0.207 nan 8.360 nan 0.000 0.452 364 A N 1.176 124.021 122.820 0.042 0.000 1.877 364 A HA -0.119 4.203 4.320 0.004 0.000 0.216 364 A C 2.409 180.000 177.584 0.011 0.000 1.186 364 A CA 1.771 53.822 52.037 0.024 0.000 0.620 364 A CB -1.033 17.982 19.000 0.024 0.000 0.822 364 A HN 0.543 nan 8.150 nan 0.000 0.443 365 I N -2.862 117.726 120.570 0.030 0.000 2.493 365 I HA -0.133 4.039 4.170 0.004 0.000 0.254 365 I C 1.284 177.417 176.117 0.027 0.000 1.160 365 I CA 1.928 63.231 61.300 0.004 0.000 1.445 365 I CB -0.512 37.484 38.000 -0.007 0.000 1.086 365 I HN 0.034 nan 8.210 nan 0.000 0.433 366 D N 1.487 121.916 120.400 0.049 0.000 2.117 366 D HA -0.033 4.609 4.640 0.004 0.000 0.198 366 D C 1.404 177.740 176.300 0.060 0.000 0.982 366 D CA 0.766 54.799 54.000 0.055 0.000 0.828 366 D CB -0.169 40.664 40.800 0.056 0.000 0.967 366 D HN 0.400 nan 8.370 nan 0.000 0.464 370 K N 0.858 121.350 120.400 0.155 0.000 2.031 370 K HA 0.153 4.476 4.320 0.004 0.000 0.205 370 K C 2.237 178.995 176.600 0.263 0.000 1.049 370 K CA 1.274 57.666 56.287 0.175 0.000 0.939 370 K CB -0.205 32.374 32.500 0.132 0.000 0.717 370 K HN 0.474 nan 8.250 nan 0.000 0.438 371 A N 0.989 123.947 122.820 0.229 0.000 1.908 371 A HA -0.143 4.180 4.320 0.004 0.000 0.218 371 A C 2.302 180.039 177.584 0.256 0.000 1.181 371 A CA 1.480 53.620 52.037 0.171 0.000 0.627 371 A CB -0.744 18.273 19.000 0.030 0.000 0.818 371 A HN 0.151 nan 8.150 nan 0.000 0.445 372 V N 0.990 121.130 119.914 0.377 0.000 2.809 372 V HA -0.151 3.971 4.120 0.004 0.000 0.256 372 V C 2.773 178.980 176.094 0.188 0.000 1.080 372 V CA 2.232 64.728 62.300 0.326 0.000 1.102 372 V CB -0.449 31.608 31.823 0.390 0.000 0.705 372 V HN 0.832 nan 8.190 nan 0.000 0.475 373 S N 0.389 116.208 115.700 0.198 0.000 2.442 373 S HA -0.190 4.282 4.470 0.004 0.000 0.236 373 S C 1.332 176.002 174.600 0.117 0.000 1.007 373 S CA 1.385 59.673 58.200 0.148 0.000 0.965 373 S CB -0.376 62.926 63.200 0.170 0.000 0.773 373 S HN 0.924 nan 8.310 nan 0.000 0.504 374 H N -0.161 118.893 119.070 -0.027 0.000 2.767 374 H HA 0.304 4.862 4.556 0.004 0.000 0.235 374 H C -0.284 175.005 175.328 -0.065 0.000 1.256 374 H CA -0.587 55.407 56.048 -0.090 0.000 0.957 374 H CB -1.596 28.149 29.762 -0.028 0.000 2.117 374 H HN 0.656 nan 8.280 nan 0.000 0.602 375 H N -0.552 118.387 119.070 -0.218 0.000 2.852 375 H HA 0.303 4.861 4.556 0.004 0.000 0.362 375 H C 0.388 175.605 175.328 -0.185 0.000 1.122 375 H CA 0.276 56.160 56.048 -0.274 0.000 1.419 375 H CB 0.487 29.801 29.762 -0.747 0.000 1.401 375 H HN 0.155 nan 8.280 nan 0.000 0.609 376 T N 0.000 114.590 114.554 0.060 0.000 3.816 376 T HA 0.000 4.352 4.350 0.004 0.000 0.228 376 T CA 0.000 62.120 62.100 0.033 0.000 1.349 376 T CB 0.000 68.882 68.868 0.024 0.000 0.612 376 T HN 0.000 nan 8.240 nan 0.000 0.658