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 1itu_1_A DATA FIRST_RESID 1 DATA SEQUENCE DFFRDEAERI MRDSPVIDGH NDLPWQLLDM FNNRLQDERA NLTTLAGTHT DATA SEQUENCE NIPKLRAGFV GGQFWSVYTP cDTQNKDAVR RTLEQMDVVH RMCRMYPETF DATA SEQUENCE LYVTSSAGIR QAFREGKVAS LIGVEGGHSI DSSLGVLRAL YQLGMRYLTL DATA SEQUENCE THScNTPWAD NWLVDTGDSE PQSQGLSPFG QRVVKELNRL GVLIDLAHVS DATA SEQUENCE VATMKATLQL SRAPVIFSHS SAYSVcASRR NVPDDVLRLV KQTDSLVMVN DATA SEQUENCE FYNNYIScTN KANLSQVADH LDHIKEVAGA RAVGFGGDFD GVPRVPEGLE DATA SEQUENCE DVSKYPDLIA ELLRRNWTEA EVKGALADNL LRVFEAVEQA SNLTQAPEEE DATA SEQUENCE PIPLDQLGGS CRTHYGYSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.319 176.300 0.031 0.000 2.045 1 D CA 0.000 54.026 54.000 0.044 0.000 0.868 1 D CB 0.000 40.825 40.800 0.042 0.000 0.688 2 F N 3.219 123.087 119.950 -0.137 0.000 2.095 2 F HA -0.058 4.554 4.527 0.141 0.000 0.298 2 F C 1.143 176.791 175.800 -0.253 0.000 1.104 2 F CA 1.458 59.305 58.000 -0.254 0.000 1.232 2 F CB 0.014 38.749 39.000 -0.442 0.000 0.987 2 F HN 0.409 nan 8.300 nan 0.000 0.475 3 F N 0.474 120.342 119.950 -0.137 0.000 2.325 3 F HA -0.035 4.576 4.527 0.141 0.000 0.299 3 F C 2.426 178.084 175.800 -0.237 0.000 1.090 3 F CA 1.169 59.022 58.000 -0.246 0.000 1.392 3 F CB -0.814 38.153 39.000 -0.055 0.000 1.053 3 F HN -0.068 nan 8.300 nan 0.000 0.521 4 R N 0.780 121.268 120.500 -0.020 0.000 2.093 4 R HA -0.070 4.354 4.340 0.140 0.000 0.224 4 R C 1.597 177.809 176.300 -0.146 0.000 1.101 4 R CA 1.595 57.652 56.100 -0.071 0.000 0.979 4 R CB -0.747 29.532 30.300 -0.036 0.000 0.877 4 R HN 0.042 nan 8.270 nan 0.000 0.441 5 D N 0.457 120.754 120.400 -0.170 0.000 2.117 5 D HA -0.112 4.612 4.640 0.140 0.000 0.198 5 D C 1.582 177.740 176.300 -0.236 0.000 0.982 5 D CA 0.981 54.876 54.000 -0.176 0.000 0.828 5 D CB -0.084 40.630 40.800 -0.143 0.000 0.967 5 D HN 0.232 nan 8.370 nan 0.000 0.464 6 E N 0.717 120.702 120.200 -0.359 0.000 2.110 6 E HA -0.101 4.333 4.350 0.140 0.000 0.193 6 E C 2.068 178.547 176.600 -0.203 0.000 0.988 6 E CA 0.777 56.978 56.400 -0.331 0.000 0.804 6 E CB -0.221 29.178 29.700 -0.500 0.000 0.745 6 E HN 0.204 nan 8.360 nan 0.000 0.458 7 A N 1.508 124.212 122.820 -0.193 0.000 1.902 7 A HA -0.221 4.183 4.320 0.140 0.000 0.217 7 A C 2.044 179.442 177.584 -0.311 0.000 1.181 7 A CA 1.615 53.534 52.037 -0.197 0.000 0.623 7 A CB -0.439 18.450 19.000 -0.185 0.000 0.818 7 A HN 0.222 nan 8.150 nan 0.000 0.443 8 E N -0.869 119.093 120.200 -0.397 0.000 2.072 8 E HA -0.191 4.243 4.350 0.140 0.000 0.191 8 E C 2.316 178.739 176.600 -0.294 0.000 0.985 8 E CA 1.014 57.053 56.400 -0.601 0.000 0.801 8 E CB -0.219 29.188 29.700 -0.488 0.000 0.750 8 E HN 0.621 nan 8.360 nan 0.000 0.452 9 R N 1.161 121.558 120.500 -0.172 0.000 2.083 9 R HA -0.162 4.263 4.340 0.140 0.000 0.237 9 R C 2.265 178.526 176.300 -0.065 0.000 1.137 9 R CA 1.384 57.434 56.100 -0.082 0.000 0.951 9 R CB -0.233 30.024 30.300 -0.072 0.000 0.851 9 R HN 0.143 nan 8.270 nan 0.000 0.434 10 I N 0.391 120.910 120.570 -0.085 0.000 2.252 10 I HA -0.255 4.000 4.170 0.140 0.000 0.245 10 I C 2.352 178.438 176.117 -0.052 0.000 1.102 10 I CA 1.219 62.492 61.300 -0.045 0.000 1.385 10 I CB -0.126 37.856 38.000 -0.029 0.000 1.064 10 I HN 0.258 nan 8.210 nan 0.000 0.414 11 M N -0.212 119.318 119.600 -0.118 0.000 2.460 11 M HA -0.100 4.464 4.480 0.140 0.000 0.263 11 M C 2.091 178.400 176.300 0.016 0.000 1.071 11 M CA 1.284 56.528 55.300 -0.093 0.000 1.096 11 M CB -0.210 32.256 32.600 -0.224 0.000 1.408 11 M HN 0.115 nan 8.290 nan 0.000 0.463 12 R N -0.119 120.404 120.500 0.039 0.000 2.240 12 R HA -0.053 4.372 4.340 0.140 0.000 0.203 12 R C 0.920 177.220 176.300 0.000 0.000 1.011 12 R CA 0.649 56.799 56.100 0.084 0.000 1.007 12 R CB 0.036 30.403 30.300 0.111 0.000 0.911 12 R HN 0.340 nan 8.270 nan 0.000 0.468 13 D N -0.648 119.746 120.400 -0.011 0.000 2.323 13 D HA 0.057 4.781 4.640 0.140 0.000 0.218 13 D C 0.018 176.302 176.300 -0.027 0.000 0.973 13 D CA 0.886 54.885 54.000 -0.002 0.000 0.890 13 D CB 0.518 41.334 40.800 0.026 0.000 1.011 13 D HN -0.138 nan 8.370 nan 0.000 0.499 14 S N 1.792 117.464 115.700 -0.047 0.000 2.130 14 S HA 0.365 4.919 4.470 0.140 0.000 0.165 14 S C -2.630 171.889 174.600 -0.135 0.000 1.677 14 S CA -1.039 57.134 58.200 -0.046 0.000 1.227 14 S CB 2.010 65.255 63.200 0.075 0.000 1.115 14 S HN -0.043 nan 8.310 nan 0.000 0.452 15 P HA 0.066 nan 4.420 nan 0.000 0.270 15 P C 0.051 177.260 177.300 -0.151 0.000 1.223 15 P CA -0.369 62.556 63.100 -0.291 0.000 0.785 15 P CB 0.526 31.915 31.700 -0.518 0.000 0.923 16 V N 3.580 123.430 119.914 -0.107 0.000 2.637 16 V HA 0.156 4.360 4.120 0.140 0.000 0.296 16 V C -0.150 175.953 176.094 0.015 0.000 1.046 16 V CA 0.005 62.262 62.300 -0.072 0.000 1.066 16 V CB -0.370 31.225 31.823 -0.380 0.000 0.968 16 V HN 0.261 nan 8.190 nan 0.000 0.483 17 I N 6.781 127.452 120.570 0.169 0.000 2.359 17 I HA 0.343 4.598 4.170 0.140 0.000 0.284 17 I C 0.030 176.264 176.117 0.194 0.000 1.018 17 I CA -0.259 61.169 61.300 0.213 0.000 1.173 17 I CB 1.083 39.270 38.000 0.311 0.000 1.326 17 I HN 0.629 nan 8.210 nan 0.000 0.462 18 D N 4.595 125.054 120.400 0.098 0.000 2.256 18 D HA 0.153 4.877 4.640 0.140 0.000 0.250 18 D C 0.949 177.387 176.300 0.230 0.000 1.093 18 D CA -0.157 53.926 54.000 0.138 0.000 0.882 18 D CB 2.291 43.135 40.800 0.073 0.000 1.185 18 D HN 0.697 nan 8.370 nan 0.000 0.437 19 G N 1.690 110.611 108.800 0.201 0.000 2.880 19 G HA2 -0.086 3.958 3.960 0.140 0.000 0.209 19 G HA3 -0.086 3.958 3.960 0.140 0.000 0.209 19 G C 0.322 175.383 174.900 0.269 0.000 1.157 19 G CA 0.308 45.508 45.100 0.167 0.000 0.779 19 G HN 0.647 nan 8.290 nan 0.000 0.539 20 H N -0.833 118.275 119.070 0.064 0.000 3.278 20 H HA 0.334 4.968 4.556 0.131 0.000 0.326 20 H C -1.755 173.548 175.328 -0.043 0.000 1.113 20 H CA -0.727 55.312 56.048 -0.015 0.000 1.553 20 H CB 0.696 30.289 29.762 -0.282 0.000 1.997 20 H HN 0.046 nan 8.280 nan 0.000 0.456 21 N N 3.485 122.037 118.700 -0.246 0.000 2.410 21 N HA 0.105 4.929 4.740 0.140 0.000 0.287 21 N C -0.897 174.605 175.510 -0.013 0.000 1.044 21 N CA -0.424 52.605 53.050 -0.035 0.000 0.881 21 N CB 1.768 40.263 38.487 0.013 0.000 1.405 21 N HN 0.663 nan 8.380 nan 0.000 0.490 22 D N 3.561 123.996 120.400 0.057 0.000 2.519 22 D HA 0.002 4.726 4.640 0.140 0.000 0.238 22 D C 1.586 178.044 176.300 0.262 0.000 1.192 22 D CA -0.194 53.885 54.000 0.132 0.000 0.835 22 D CB 0.417 41.288 40.800 0.119 0.000 0.975 22 D HN 0.492 nan 8.370 nan 0.000 0.490 23 L N 1.588 122.988 121.223 0.295 0.000 2.042 23 L HA -0.053 4.371 4.340 0.140 0.000 0.210 23 L C -0.974 175.967 176.870 0.119 0.000 1.076 23 L CA 2.032 56.998 54.840 0.211 0.000 0.749 23 L CB -1.130 41.050 42.059 0.202 0.000 0.893 23 L HN -0.035 nan 8.230 nan 0.000 0.432 24 P HA -0.241 nan 4.420 nan 0.000 0.216 24 P C 1.490 178.877 177.300 0.145 0.000 1.150 24 P CA 1.802 64.939 63.100 0.063 0.000 0.843 24 P CB -0.477 31.264 31.700 0.067 0.000 0.787 25 W N 0.409 121.748 121.300 0.066 0.000 2.363 25 W HA -0.178 4.568 4.660 0.143 0.000 0.296 25 W C 1.468 178.012 176.519 0.042 0.000 1.212 25 W CA 1.097 58.499 57.345 0.094 0.000 1.260 25 W CB -0.360 29.210 29.460 0.184 0.000 1.131 25 W HN -0.016 nan 8.180 nan 0.000 0.530 26 Q N 0.872 120.627 119.800 -0.076 0.000 2.119 26 Q HA -0.144 4.281 4.340 0.140 0.000 0.201 26 Q C 2.440 178.293 176.000 -0.245 0.000 0.972 26 Q CA 1.428 57.099 55.803 -0.220 0.000 0.847 26 Q CB -0.931 27.780 28.738 -0.046 0.000 0.903 26 Q HN 0.461 nan 8.270 nan 0.000 0.433 27 L N 0.239 121.410 121.223 -0.088 0.000 2.131 27 L HA -0.187 4.238 4.340 0.140 0.000 0.210 27 L C 2.328 179.161 176.870 -0.062 0.000 1.092 27 L CA 0.587 55.444 54.840 0.028 0.000 0.759 27 L CB -0.454 41.636 42.059 0.052 0.000 0.903 27 L HN 0.193 nan 8.230 nan 0.000 0.435 28 L N -0.008 121.107 121.223 -0.181 0.000 2.049 28 L HA -0.160 4.265 4.340 0.140 0.000 0.203 28 L C 1.975 178.622 176.870 -0.371 0.000 1.074 28 L CA 1.968 56.671 54.840 -0.228 0.000 0.749 28 L CB -0.502 41.424 42.059 -0.222 0.000 0.907 28 L HN 0.128 nan 8.230 nan 0.000 0.439 29 D N -1.240 118.781 120.400 -0.631 0.000 2.144 29 D HA -0.207 4.517 4.640 0.140 0.000 0.199 29 D C 2.057 178.083 176.300 -0.458 0.000 0.984 29 D CA 1.691 55.318 54.000 -0.623 0.000 0.834 29 D CB 0.056 40.339 40.800 -0.861 0.000 0.955 29 D HN 0.388 nan 8.370 nan 0.000 0.465 30 M N -1.374 117.894 119.600 -0.553 0.000 2.325 30 M HA 0.068 4.632 4.480 0.140 0.000 0.265 30 M C 0.517 176.310 176.300 -0.845 0.000 1.094 30 M CA 0.821 55.646 55.300 -0.791 0.000 1.161 30 M CB 0.342 32.228 32.600 -1.190 0.000 1.358 30 M HN 0.023 nan 8.290 nan 0.000 0.446 31 F N -1.161 118.720 119.950 -0.114 0.000 2.729 31 F HA 0.329 4.939 4.527 0.139 0.000 0.315 31 F C 0.534 176.285 175.800 -0.082 0.000 1.102 31 F CA -0.744 57.207 58.000 -0.082 0.000 1.204 31 F CB -0.372 38.589 39.000 -0.064 0.000 1.052 31 F HN 0.098 nan 8.300 nan 0.000 0.551 32 N N 2.261 120.957 118.700 -0.007 0.000 2.740 32 N HA -0.289 4.535 4.740 0.140 0.000 0.248 32 N C -0.100 175.418 175.510 0.015 0.000 1.062 32 N CA 1.004 54.041 53.050 -0.023 0.000 0.704 32 N CB -1.386 37.092 38.487 -0.014 0.000 0.968 32 N HN 0.409 nan 8.380 nan 0.000 0.547 33 N N -1.731 116.991 118.700 0.035 0.000 2.741 33 N HA -0.245 4.580 4.740 0.140 0.000 0.251 33 N C -0.672 174.857 175.510 0.030 0.000 1.112 33 N CA 1.125 54.193 53.050 0.031 0.000 0.750 33 N CB -1.030 37.455 38.487 -0.004 0.000 1.119 33 N HN 0.612 nan 8.380 nan 0.000 0.561 34 R N 0.952 121.486 120.500 0.058 0.000 2.408 34 R HA 0.246 4.670 4.340 0.140 0.000 0.308 34 R C 1.459 177.727 176.300 -0.053 0.000 1.210 34 R CA -0.270 55.834 56.100 0.007 0.000 1.115 34 R CB 0.209 30.519 30.300 0.017 0.000 1.127 34 R HN 0.219 nan 8.270 nan 0.000 0.523 35 L N 1.733 122.923 121.223 -0.055 0.000 2.465 35 L HA -0.148 4.276 4.340 0.140 0.000 0.224 35 L C 1.779 178.588 176.870 -0.102 0.000 1.145 35 L CA 1.197 55.992 54.840 -0.074 0.000 0.834 35 L CB -0.125 41.923 42.059 -0.019 0.000 0.944 35 L HN 0.585 nan 8.230 nan 0.000 0.451 36 Q N -0.815 118.925 119.800 -0.100 0.000 2.398 36 Q HA -0.043 4.382 4.340 0.140 0.000 0.204 36 Q C 0.475 176.402 176.000 -0.120 0.000 0.932 36 Q CA -0.088 55.655 55.803 -0.099 0.000 0.916 36 Q CB 0.172 28.865 28.738 -0.075 0.000 1.024 36 Q HN 0.310 nan 8.270 nan 0.000 0.504 37 D N 1.092 121.396 120.400 -0.160 0.000 2.533 37 D HA -0.117 4.607 4.640 0.140 0.000 0.236 37 D C 0.813 176.974 176.300 -0.232 0.000 1.137 37 D CA 0.366 54.254 54.000 -0.187 0.000 0.867 37 D CB 1.205 41.856 40.800 -0.248 0.000 1.170 37 D HN -0.014 nan 8.370 nan 0.000 0.474 38 E N 3.599 123.711 120.200 -0.147 0.000 2.153 38 E HA -0.177 4.257 4.350 0.140 0.000 0.194 38 E C 1.827 178.335 176.600 -0.153 0.000 0.988 38 E CA 1.320 57.649 56.400 -0.118 0.000 0.811 38 E CB 0.121 29.783 29.700 -0.062 0.000 0.746 38 E HN 0.483 nan 8.360 nan 0.000 0.466 39 R N -0.478 119.907 120.500 -0.191 0.000 2.148 39 R HA 0.040 4.464 4.340 0.140 0.000 0.227 39 R C 2.028 178.090 176.300 -0.397 0.000 1.103 39 R CA 1.011 57.024 56.100 -0.146 0.000 0.983 39 R CB -0.205 30.165 30.300 0.116 0.000 0.874 39 R HN 0.122 nan 8.270 nan 0.000 0.451 40 A N 1.432 123.704 122.820 -0.913 0.000 2.235 40 A HA -0.046 4.358 4.320 0.140 0.000 0.208 40 A C 0.624 178.031 177.584 -0.295 0.000 1.172 40 A CA -0.222 51.236 52.037 -0.966 0.000 0.786 40 A CB -0.412 17.862 19.000 -1.210 0.000 0.804 40 A HN 0.190 nan 8.150 nan 0.000 0.479 41 N N 1.270 119.875 118.700 -0.159 0.000 2.414 41 N HA 0.026 4.850 4.740 0.140 0.000 0.268 41 N C 0.644 176.143 175.510 -0.018 0.000 1.286 41 N CA 0.140 53.196 53.050 0.010 0.000 0.896 41 N CB 0.416 38.912 38.487 0.014 0.000 1.093 41 N HN 0.403 nan 8.380 nan 0.000 0.480 42 L N 2.710 123.885 121.223 -0.081 0.000 2.551 42 L HA -0.104 4.321 4.340 0.140 0.000 0.228 42 L C 2.160 178.919 176.870 -0.185 0.000 1.153 42 L CA 0.975 55.662 54.840 -0.255 0.000 0.851 42 L CB -0.503 41.178 42.059 -0.630 0.000 0.959 42 L HN 0.642 nan 8.230 nan 0.000 0.451 43 T N -5.261 109.239 114.554 -0.090 0.000 3.067 43 T HA -0.051 4.383 4.350 0.140 0.000 0.257 43 T C 1.538 176.224 174.700 -0.024 0.000 1.105 43 T CA 1.017 63.089 62.100 -0.048 0.000 1.104 43 T CB -0.080 68.793 68.868 0.008 0.000 0.925 43 T HN 0.372 nan 8.240 nan 0.000 0.498 44 T N -1.056 113.490 114.554 -0.014 0.000 3.004 44 T HA 0.384 4.818 4.350 0.140 0.000 0.266 44 T C 0.379 175.084 174.700 0.007 0.000 0.986 44 T CA -0.566 61.533 62.100 -0.002 0.000 0.902 44 T CB -0.434 68.435 68.868 0.001 0.000 1.118 44 T HN 0.263 nan 8.240 nan 0.000 0.522 45 L N 3.224 124.451 121.223 0.006 0.000 2.678 45 L HA 0.442 4.866 4.340 0.140 0.000 0.285 45 L C 0.193 177.091 176.870 0.046 0.000 1.233 45 L CA 0.083 54.947 54.840 0.040 0.000 0.920 45 L CB -0.521 41.567 42.059 0.049 0.000 1.176 45 L HN 0.462 nan 8.230 nan 0.000 0.495 46 A N 3.555 126.412 122.820 0.060 0.000 2.350 46 A HA 0.744 5.148 4.320 0.140 0.000 0.318 46 A C 0.894 178.501 177.584 0.038 0.000 1.132 46 A CA -0.057 52.005 52.037 0.043 0.000 0.811 46 A CB 1.248 20.269 19.000 0.036 0.000 1.313 46 A HN 1.843 nan 8.150 nan 0.000 0.454 47 G N -0.361 108.449 108.800 0.016 0.000 2.141 47 G HA2 -0.006 4.038 3.960 0.140 0.000 0.242 47 G HA3 -0.006 4.038 3.960 0.140 0.000 0.242 47 G C 0.335 175.203 174.900 -0.054 0.000 0.982 47 G CA 1.112 46.205 45.100 -0.011 0.000 0.662 47 G HN 2.294 nan 8.290 nan 0.000 0.527 48 T N -4.328 110.199 114.554 -0.045 0.000 2.901 48 T HA 0.655 5.089 4.350 0.140 0.000 0.293 48 T C 0.609 175.274 174.700 -0.057 0.000 1.084 48 T CA 0.019 62.059 62.100 -0.099 0.000 1.008 48 T CB 1.471 70.332 68.868 -0.011 0.000 1.170 48 T HN 0.197 nan 8.240 nan 0.000 0.509 49 H N -0.282 118.826 119.070 0.063 0.000 2.535 49 H HA 0.234 4.874 4.556 0.139 0.000 0.273 49 H C 0.307 175.583 175.328 -0.086 0.000 0.983 49 H CA 0.337 56.368 56.048 -0.029 0.000 1.238 49 H CB 0.421 30.206 29.762 0.037 0.000 1.412 49 H HN 0.536 nan 8.280 nan 0.000 0.562 50 T N 1.445 116.071 114.554 0.120 0.000 2.863 50 T HA 0.361 4.796 4.350 0.140 0.000 0.285 50 T C -0.492 174.274 174.700 0.110 0.000 1.009 50 T CA -1.073 61.107 62.100 0.132 0.000 0.989 50 T CB 1.891 70.915 68.868 0.259 0.000 1.004 50 T HN 0.425 nan 8.240 nan 0.000 0.455 51 N N 0.967 119.730 118.700 0.104 0.000 3.185 51 N HA 0.276 5.100 4.740 0.140 0.000 0.238 51 N C 0.181 175.727 175.510 0.060 0.000 1.451 51 N CA -0.985 52.102 53.050 0.061 0.000 0.888 51 N CB 0.043 38.542 38.487 0.020 0.000 1.413 51 N HN 0.419 nan 8.380 nan 0.000 0.511 52 I N -0.219 120.345 120.570 -0.010 0.000 2.099 52 I HA -0.103 4.152 4.170 0.140 0.000 0.239 52 I C -0.642 175.447 176.117 -0.047 0.000 1.066 52 I CA 1.475 62.740 61.300 -0.058 0.000 1.324 52 I CB -1.163 36.731 38.000 -0.177 0.000 1.037 52 I HN 0.550 nan 8.210 nan 0.000 0.401 53 P HA -0.172 nan 4.420 nan 0.000 0.218 53 P C 1.300 178.584 177.300 -0.027 0.000 1.149 53 P CA 1.635 64.709 63.100 -0.043 0.000 0.817 53 P CB -0.089 31.591 31.700 -0.033 0.000 0.785 54 K N -0.222 120.175 120.400 -0.004 0.000 2.057 54 K HA -0.042 4.362 4.320 0.140 0.000 0.206 54 K C 2.400 179.016 176.600 0.027 0.000 1.050 54 K CA 1.012 57.303 56.287 0.006 0.000 0.935 54 K CB -0.620 31.883 32.500 0.004 0.000 0.715 54 K HN 0.140 nan 8.250 nan 0.000 0.439 55 L N 0.789 122.043 121.223 0.051 0.000 2.046 55 L HA -0.197 4.228 4.340 0.140 0.000 0.208 55 L C 2.479 179.352 176.870 0.005 0.000 1.077 55 L CA 1.038 55.925 54.840 0.078 0.000 0.747 55 L CB -0.315 41.830 42.059 0.143 0.000 0.896 55 L HN 0.136 nan 8.230 nan 0.000 0.432 56 R N 0.024 120.489 120.500 -0.059 0.000 2.092 56 R HA -0.036 4.388 4.340 0.140 0.000 0.231 56 R C 2.266 178.417 176.300 -0.249 0.000 1.119 56 R CA 1.374 57.375 56.100 -0.165 0.000 0.970 56 R CB -0.996 29.208 30.300 -0.160 0.000 0.864 56 R HN 0.338 nan 8.270 nan 0.000 0.440 57 A N 0.465 123.216 122.820 -0.115 0.000 1.969 57 A HA -0.006 4.398 4.320 0.140 0.000 0.218 57 A C 2.152 179.813 177.584 0.129 0.000 1.169 57 A CA 1.567 53.575 52.037 -0.047 0.000 0.635 57 A CB -0.696 18.310 19.000 0.010 0.000 0.810 57 A HN 0.396 nan 8.150 nan 0.000 0.445 58 G N -2.776 106.115 108.800 0.151 0.000 2.920 58 G HA2 0.280 4.324 3.960 0.140 0.000 0.208 58 G HA3 0.280 4.324 3.960 0.140 0.000 0.208 58 G C 0.317 175.461 174.900 0.407 0.000 1.159 58 G CA 0.104 45.395 45.100 0.318 0.000 0.784 58 G HN 0.364 nan 8.290 nan 0.000 0.535 59 F N -1.150 118.797 119.950 -0.005 0.000 3.091 59 F HA -0.179 4.431 4.527 0.139 0.000 0.288 59 F C 0.587 176.315 175.800 -0.120 0.000 0.907 59 F CA -0.308 57.655 58.000 -0.062 0.000 1.028 59 F CB -2.186 36.773 39.000 -0.068 0.000 1.022 59 F HN -0.029 nan 8.300 nan 0.000 0.665 60 V N 0.262 120.177 119.914 0.001 0.000 2.427 60 V HA 0.434 4.638 4.120 0.140 0.000 0.268 60 V C 1.322 177.397 176.094 -0.032 0.000 1.046 60 V CA 0.920 63.172 62.300 -0.080 0.000 0.970 60 V CB 1.076 32.865 31.823 -0.056 0.000 1.001 60 V HN 0.512 nan 8.190 nan 0.000 0.476 61 G N 3.331 112.108 108.800 -0.039 0.000 2.939 61 G HA2 0.513 4.557 3.960 0.140 0.000 0.216 61 G HA3 0.513 4.557 3.960 0.140 0.000 0.216 61 G C 0.439 175.554 174.900 0.358 0.000 1.125 61 G CA 0.503 45.628 45.100 0.040 0.000 0.766 61 G HN 0.948 nan 8.290 nan 0.000 0.541 62 G N -0.678 108.269 108.800 0.245 0.000 2.719 62 G HA2 0.529 4.574 3.960 0.140 0.000 0.298 62 G HA3 0.529 4.574 3.960 0.140 0.000 0.298 62 G C -1.963 172.915 174.900 -0.036 0.000 1.411 62 G CA -0.553 44.647 45.100 0.166 0.000 0.991 62 G HN 0.201 nan 8.290 nan 0.000 0.509 63 Q N 0.605 120.270 119.800 -0.225 0.000 2.281 63 Q HA 0.552 4.976 4.340 0.140 0.000 0.263 63 Q C -1.998 173.622 176.000 -0.633 0.000 0.989 63 Q CA -0.617 54.903 55.803 -0.472 0.000 0.852 63 Q CB 1.431 29.613 28.738 -0.926 0.000 1.337 63 Q HN 0.414 nan 8.270 nan 0.000 0.418 64 F N 3.336 123.070 119.950 -0.360 0.000 2.375 64 F HA 0.401 5.012 4.527 0.140 0.000 0.362 64 F C -0.417 175.184 175.800 -0.332 0.000 1.129 64 F CA -0.191 57.669 58.000 -0.233 0.000 1.154 64 F CB 0.598 39.633 39.000 0.058 0.000 1.205 64 F HN 0.438 nan 8.300 nan 0.000 0.513 65 W N 2.964 124.265 121.300 0.001 0.000 2.356 65 W HA 0.285 5.027 4.660 0.136 0.000 0.311 65 W C 0.682 177.133 176.519 -0.114 0.000 1.328 65 W CA -0.549 56.754 57.345 -0.070 0.000 1.251 65 W CB 0.853 30.251 29.460 -0.103 0.000 1.280 65 W HN 0.305 nan 8.180 nan 0.000 0.524 66 S N 2.859 118.571 115.700 0.020 0.000 2.531 66 S HA 0.276 4.830 4.470 0.140 0.000 0.279 66 S C -0.505 174.144 174.600 0.081 0.000 1.305 66 S CA -0.539 57.614 58.200 -0.078 0.000 1.058 66 S CB 0.313 63.248 63.200 -0.442 0.000 0.899 66 S HN 0.285 nan 8.310 nan 0.000 0.493 67 V N 7.641 127.606 119.914 0.086 0.000 2.257 67 V HA 0.330 4.534 4.120 0.140 0.000 0.269 67 V C -0.720 175.460 176.094 0.143 0.000 1.040 67 V CA -0.612 61.744 62.300 0.093 0.000 0.813 67 V CB -0.073 31.767 31.823 0.029 0.000 1.065 67 V HN 0.845 nan 8.190 nan 0.000 0.457 68 Y N 3.697 124.015 120.300 0.031 0.000 2.364 68 Y HA 0.699 5.328 4.550 0.132 0.000 0.340 68 Y C -0.073 175.814 175.900 -0.022 0.000 0.975 68 Y CA -0.349 57.728 58.100 -0.039 0.000 1.089 68 Y CB 2.159 40.549 38.460 -0.117 0.000 1.192 68 Y HN 0.452 nan 8.280 nan 0.000 0.454 69 T N 8.289 122.399 114.554 -0.739 0.000 2.848 69 T HA 0.504 4.938 4.350 0.140 0.000 0.285 69 T C -2.875 171.318 174.700 -0.845 0.000 0.995 69 T CA -2.301 59.435 62.100 -0.607 0.000 0.970 69 T CB 1.173 69.940 68.868 -0.169 0.000 0.976 69 T HN 0.507 nan 8.240 nan 0.000 0.441 70 P HA 0.086 nan 4.420 nan 0.000 0.269 70 P C 0.627 177.774 177.300 -0.255 0.000 1.211 70 P CA -0.270 62.524 63.100 -0.510 0.000 0.781 70 P CB 0.376 31.929 31.700 -0.246 0.000 0.877 71 c N 0.760 119.236 118.600 -0.206 0.000 2.422 71 c HA -0.131 4.523 4.570 0.140 0.000 0.279 71 c C 1.931 175.894 174.090 -0.210 0.000 1.305 71 c CA 1.658 57.791 56.329 -0.326 0.000 1.757 71 c CB -1.659 40.780 42.510 -0.118 0.000 1.962 71 c HN 0.718 nan 8.230 nan 0.000 0.499 72 D N 0.533 120.875 120.400 -0.098 0.000 2.378 72 D HA -0.091 4.633 4.640 0.140 0.000 0.227 72 D C 1.531 177.812 176.300 -0.032 0.000 1.012 72 D CA 1.364 55.334 54.000 -0.049 0.000 0.905 72 D CB -0.873 39.921 40.800 -0.010 0.000 0.895 72 D HN 0.593 nan 8.370 nan 0.000 0.532 73 T N -3.772 110.758 114.554 -0.040 0.000 3.081 73 T HA -0.022 4.413 4.350 0.140 0.000 0.250 73 T C 0.847 175.579 174.700 0.052 0.000 1.100 73 T CA -0.420 61.690 62.100 0.016 0.000 1.038 73 T CB -0.270 68.617 68.868 0.032 0.000 0.962 73 T HN 0.221 nan 8.240 nan 0.000 0.516 74 Q N 1.584 121.390 119.800 0.009 0.000 2.311 74 Q HA 0.116 4.540 4.340 0.140 0.000 0.272 74 Q C -0.201 175.826 176.000 0.046 0.000 1.012 74 Q CA 0.054 55.889 55.803 0.054 0.000 0.891 74 Q CB 0.073 28.788 28.738 -0.037 0.000 1.201 74 Q HN 0.346 nan 8.270 nan 0.000 0.391 75 N N 2.125 120.870 118.700 0.075 0.000 2.782 75 N HA -0.181 4.643 4.740 0.140 0.000 0.251 75 N C -0.870 174.668 175.510 0.045 0.000 1.101 75 N CA 1.412 54.498 53.050 0.059 0.000 0.764 75 N CB -0.493 38.019 38.487 0.043 0.000 1.122 75 N HN 0.648 nan 8.380 nan 0.000 0.561 76 K N -0.148 120.282 120.400 0.049 0.000 4.144 76 K HA 0.172 4.576 4.320 0.140 0.000 0.297 76 K C 0.322 176.950 176.600 0.046 0.000 1.142 76 K CA 0.380 56.690 56.287 0.039 0.000 1.670 76 K CB -0.258 32.260 32.500 0.031 0.000 3.147 76 K HN 0.114 nan 8.250 nan 0.000 0.874 77 D N 0.750 121.177 120.400 0.045 0.000 2.559 77 D HA 0.253 4.978 4.640 0.140 0.000 0.234 77 D C 0.956 177.287 176.300 0.052 0.000 1.226 77 D CA -0.068 53.959 54.000 0.045 0.000 0.830 77 D CB 0.407 41.228 40.800 0.035 0.000 1.028 77 D HN 0.246 nan 8.370 nan 0.000 0.492 78 A N 0.497 123.361 122.820 0.073 0.000 1.892 78 A HA -0.168 4.236 4.320 0.140 0.000 0.218 78 A C 2.179 179.793 177.584 0.050 0.000 1.188 78 A CA 1.911 53.999 52.037 0.085 0.000 0.631 78 A CB -0.811 18.290 19.000 0.169 0.000 0.822 78 A HN 0.199 nan 8.150 nan 0.000 0.447 79 V N 0.260 120.210 119.914 0.060 0.000 2.295 79 V HA -0.279 3.925 4.120 0.140 0.000 0.246 79 V C 2.647 178.765 176.094 0.041 0.000 1.049 79 V CA 2.315 64.646 62.300 0.052 0.000 1.024 79 V CB -0.949 30.913 31.823 0.065 0.000 0.648 79 V HN 0.688 nan 8.190 nan 0.000 0.447 80 R N 0.430 120.954 120.500 0.040 0.000 2.080 80 R HA -0.195 4.229 4.340 0.140 0.000 0.236 80 R C 2.554 178.870 176.300 0.027 0.000 1.137 80 R CA 1.992 58.111 56.100 0.032 0.000 0.943 80 R CB -0.259 30.060 30.300 0.031 0.000 0.846 80 R HN 0.428 nan 8.270 nan 0.000 0.431 81 R N -0.520 119.996 120.500 0.026 0.000 2.120 81 R HA -0.057 4.367 4.340 0.140 0.000 0.234 81 R C 2.250 178.560 176.300 0.016 0.000 1.123 81 R CA 1.746 57.860 56.100 0.023 0.000 0.975 81 R CB -0.279 30.038 30.300 0.028 0.000 0.866 81 R HN 0.328 nan 8.270 nan 0.000 0.446 82 T N 1.717 116.276 114.554 0.008 0.000 2.746 82 T HA -0.068 4.366 4.350 0.140 0.000 0.267 82 T C 1.877 176.583 174.700 0.010 0.000 1.039 82 T CA 1.005 63.106 62.100 0.002 0.000 1.142 82 T CB -0.092 68.775 68.868 -0.001 0.000 0.866 82 T HN 0.145 nan 8.240 nan 0.000 0.444 83 L N 0.687 121.922 121.223 0.021 0.000 2.083 83 L HA -0.074 4.350 4.340 0.140 0.000 0.209 83 L C 2.698 179.575 176.870 0.012 0.000 1.083 83 L CA 1.415 56.271 54.840 0.027 0.000 0.752 83 L CB -0.658 41.422 42.059 0.036 0.000 0.899 83 L HN 0.352 nan 8.230 nan 0.000 0.433 84 E N -0.290 119.916 120.200 0.009 0.000 2.106 84 E HA -0.210 4.224 4.350 0.140 0.000 0.192 84 E C 2.271 178.861 176.600 -0.016 0.000 0.984 84 E CA 0.819 57.219 56.400 0.001 0.000 0.806 84 E CB 0.021 29.726 29.700 0.008 0.000 0.750 84 E HN 0.459 nan 8.360 nan 0.000 0.458 85 Q N -0.083 119.712 119.800 -0.008 0.000 2.172 85 Q HA -0.013 4.411 4.340 0.140 0.000 0.200 85 Q C 2.078 178.029 176.000 -0.081 0.000 0.964 85 Q CA 0.983 56.778 55.803 -0.013 0.000 0.855 85 Q CB -0.096 28.667 28.738 0.041 0.000 0.918 85 Q HN 0.400 nan 8.270 nan 0.000 0.444 86 M N 0.248 119.785 119.600 -0.105 0.000 2.132 86 M HA -0.167 4.397 4.480 0.140 0.000 0.263 86 M C 1.697 177.708 176.300 -0.482 0.000 1.065 86 M CA 1.569 56.716 55.300 -0.255 0.000 1.122 86 M CB -0.273 32.246 32.600 -0.134 0.000 1.365 86 M HN 0.083 nan 8.290 nan 0.000 0.411 87 D N 0.167 120.455 120.400 -0.186 0.000 2.104 87 D HA -0.171 4.554 4.640 0.140 0.000 0.194 87 D C 1.807 178.041 176.300 -0.110 0.000 0.994 87 D CA 1.123 55.089 54.000 -0.056 0.000 0.830 87 D CB 0.042 40.850 40.800 0.014 0.000 0.959 87 D HN 0.078 nan 8.370 nan 0.000 0.452 88 V N -0.495 119.348 119.914 -0.119 0.000 2.594 88 V HA -0.156 4.048 4.120 0.140 0.000 0.253 88 V C 2.197 178.179 176.094 -0.187 0.000 1.069 88 V CA 1.324 63.556 62.300 -0.114 0.000 1.082 88 V CB -0.067 31.707 31.823 -0.081 0.000 0.680 88 V HN 0.203 nan 8.190 nan 0.000 0.469 89 V N -0.254 119.500 119.914 -0.266 0.000 2.379 89 V HA -0.230 3.975 4.120 0.140 0.000 0.245 89 V C 2.156 178.098 176.094 -0.253 0.000 1.044 89 V CA 2.364 64.464 62.300 -0.332 0.000 1.036 89 V CB -0.928 30.730 31.823 -0.276 0.000 0.664 89 V HN 0.715 nan 8.190 nan 0.000 0.453 90 H N 0.020 118.977 119.070 -0.188 0.000 2.321 90 H HA -0.106 4.532 4.556 0.137 0.000 0.300 90 H C 2.597 177.812 175.328 -0.188 0.000 1.087 90 H CA 1.638 57.513 56.048 -0.289 0.000 1.319 90 H CB -0.038 29.539 29.762 -0.309 0.000 1.379 90 H HN 0.277 nan 8.280 nan 0.000 0.501 91 R N 0.235 120.725 120.500 -0.017 0.000 2.096 91 R HA -0.131 4.293 4.340 0.140 0.000 0.235 91 R C 2.419 178.709 176.300 -0.017 0.000 1.127 91 R CA 1.332 57.414 56.100 -0.029 0.000 0.968 91 R CB -0.243 30.036 30.300 -0.035 0.000 0.861 91 R HN 0.392 nan 8.270 nan 0.000 0.440 92 M N 0.345 119.913 119.600 -0.053 0.000 2.086 92 M HA -0.212 4.353 4.480 0.140 0.000 0.261 92 M C 1.996 178.394 176.300 0.164 0.000 1.067 92 M CA 1.746 57.047 55.300 0.001 0.000 1.116 92 M CB -0.137 32.270 32.600 -0.322 0.000 1.348 92 M HN 0.226 nan 8.290 nan 0.000 0.407 93 C N 0.018 119.354 119.300 0.061 0.000 2.422 93 C HA -0.076 4.468 4.460 0.140 0.000 0.279 93 C C 2.586 177.704 174.990 0.213 0.000 1.305 93 C CA 0.784 59.947 59.018 0.243 0.000 1.757 93 C CB -1.377 26.492 27.740 0.215 0.000 1.962 93 C HN 0.568 nan 8.230 nan 0.000 0.499 94 R N 0.142 120.696 120.500 0.090 0.000 2.090 94 R HA 0.055 4.479 4.340 0.140 0.000 0.228 94 R C 2.184 178.473 176.300 -0.018 0.000 1.110 94 R CA 0.990 57.106 56.100 0.026 0.000 0.973 94 R CB -0.409 29.877 30.300 -0.023 0.000 0.869 94 R HN 0.553 nan 8.270 nan 0.000 0.440 95 M N -1.109 118.460 119.600 -0.052 0.000 2.349 95 M HA -0.044 4.520 4.480 0.140 0.000 0.266 95 M C -0.273 175.715 176.300 -0.520 0.000 1.076 95 M CA 1.484 56.598 55.300 -0.310 0.000 1.126 95 M CB 0.511 32.864 32.600 -0.412 0.000 1.392 95 M HN 0.033 nan 8.290 nan 0.000 0.440 96 Y N -0.523 119.837 120.300 0.100 0.000 2.495 96 Y HA 0.336 4.970 4.550 0.139 0.000 0.362 96 Y C -1.885 174.038 175.900 0.038 0.000 0.956 96 Y CA -2.017 56.114 58.100 0.051 0.000 1.127 96 Y CB -0.132 38.361 38.460 0.055 0.000 1.173 96 Y HN 0.162 nan 8.280 nan 0.000 0.639 97 P HA -0.200 nan 4.420 nan 0.000 0.225 97 P C 1.032 178.364 177.300 0.054 0.000 1.148 97 P CA 1.459 64.620 63.100 0.101 0.000 0.779 97 P CB 0.511 32.244 31.700 0.055 0.000 0.780 98 E N -0.036 120.174 120.200 0.017 0.000 2.285 98 E HA -0.060 4.374 4.350 0.140 0.000 0.194 98 E C 1.081 177.640 176.600 -0.069 0.000 0.997 98 E CA 1.260 57.650 56.400 -0.016 0.000 0.845 98 E CB -1.228 28.460 29.700 -0.019 0.000 0.782 98 E HN 0.159 nan 8.360 nan 0.000 0.491 99 T N -0.019 114.438 114.554 -0.162 0.000 3.053 99 T HA 0.179 4.614 4.350 0.140 0.000 0.236 99 T C 0.076 174.580 174.700 -0.326 0.000 0.996 99 T CA 0.194 62.066 62.100 -0.380 0.000 1.185 99 T CB -0.100 68.289 68.868 -0.799 0.000 0.892 99 T HN 0.026 nan 8.240 nan 0.000 0.432 100 F N 1.603 121.638 119.950 0.142 0.000 2.404 100 F HA 0.641 5.254 4.527 0.144 0.000 0.339 100 F C -0.292 175.604 175.800 0.159 0.000 1.105 100 F CA -1.877 56.226 58.000 0.171 0.000 1.087 100 F CB 0.750 39.864 39.000 0.189 0.000 1.143 100 F HN -0.050 nan 8.300 nan 0.000 0.491 101 L N 4.976 126.408 121.223 0.349 0.000 2.294 101 L HA 0.398 4.822 4.340 0.140 0.000 0.283 101 L C -1.148 175.873 176.870 0.251 0.000 1.015 101 L CA -0.816 54.170 54.840 0.243 0.000 0.831 101 L CB 0.373 42.525 42.059 0.156 0.000 1.217 101 L HN 0.537 nan 8.230 nan 0.000 0.420 102 Y N 6.083 126.471 120.300 0.147 0.000 2.569 102 Y HA 0.479 5.112 4.550 0.138 0.000 0.332 102 Y C -0.299 175.645 175.900 0.074 0.000 1.120 102 Y CA 0.185 58.356 58.100 0.120 0.000 1.416 102 Y CB 0.514 39.041 38.460 0.113 0.000 1.210 102 Y HN 0.489 nan 8.280 nan 0.000 0.528 103 V N 2.544 122.148 119.914 -0.516 0.000 3.130 103 V HA 0.701 4.905 4.120 0.140 0.000 0.310 103 V C -0.090 175.708 176.094 -0.493 0.000 1.158 103 V CA -0.201 61.854 62.300 -0.409 0.000 1.029 103 V CB 1.765 33.474 31.823 -0.189 0.000 1.057 103 V HN 0.790 nan 8.190 nan 0.000 0.436 104 T N -2.317 112.073 114.554 -0.273 0.000 3.262 104 T HA 0.476 4.910 4.350 0.140 0.000 0.300 104 T C 0.302 175.005 174.700 0.006 0.000 0.959 104 T CA 0.462 62.484 62.100 -0.130 0.000 0.936 104 T CB -0.589 68.182 68.868 -0.161 0.000 1.169 104 T HN 1.714 nan 8.240 nan 0.000 0.532 105 S N 0.221 115.843 115.700 -0.130 0.000 2.685 105 S HA 0.621 5.175 4.470 0.140 0.000 0.282 105 S C 1.080 175.338 174.600 -0.569 0.000 1.159 105 S CA 0.040 57.960 58.200 -0.465 0.000 0.833 105 S CB 1.440 64.451 63.200 -0.315 0.000 1.151 105 S HN 0.295 nan 8.310 nan 0.000 0.485 106 S N 0.507 115.676 115.700 -0.885 0.000 2.406 106 S HA 0.043 4.597 4.470 0.140 0.000 0.228 106 S C 1.977 176.420 174.600 -0.262 0.000 1.020 106 S CA 0.739 58.667 58.200 -0.453 0.000 0.965 106 S CB -1.103 61.875 63.200 -0.369 0.000 0.798 106 S HN 1.252 nan 8.310 nan 0.000 0.488 107 A N 1.839 124.513 122.820 -0.244 0.000 1.969 107 A HA 0.281 4.685 4.320 0.140 0.000 0.218 107 A C 2.325 179.822 177.584 -0.146 0.000 1.169 107 A CA 1.343 53.286 52.037 -0.157 0.000 0.635 107 A CB -1.607 17.320 19.000 -0.123 0.000 0.810 107 A HN 0.628 nan 8.150 nan 0.000 0.445 108 G N 0.134 108.836 108.800 -0.163 0.000 2.402 108 G HA2 -0.165 3.879 3.960 0.140 0.000 0.216 108 G HA3 -0.165 3.879 3.960 0.140 0.000 0.216 108 G C 1.507 176.318 174.900 -0.148 0.000 1.162 108 G CA 1.073 46.095 45.100 -0.130 0.000 0.777 108 G HN 0.472 nan 8.290 nan 0.000 0.539 109 I N 0.229 120.674 120.570 -0.208 0.000 2.226 109 I HA -0.175 4.079 4.170 0.140 0.000 0.245 109 I C 3.023 178.828 176.117 -0.520 0.000 1.100 109 I CA 1.031 62.127 61.300 -0.340 0.000 1.374 109 I CB -0.188 37.598 38.000 -0.356 0.000 1.057 109 I HN 0.093 nan 8.210 nan 0.000 0.413 110 R N 0.098 120.366 120.500 -0.387 0.000 2.120 110 R HA -0.218 4.207 4.340 0.140 0.000 0.234 110 R C 2.274 178.536 176.300 -0.062 0.000 1.123 110 R CA 1.179 57.126 56.100 -0.256 0.000 0.975 110 R CB -0.315 29.912 30.300 -0.123 0.000 0.866 110 R HN 0.292 nan 8.270 nan 0.000 0.446 111 Q N 0.898 120.661 119.800 -0.061 0.000 2.079 111 Q HA -0.066 4.358 4.340 0.140 0.000 0.200 111 Q C 1.968 178.001 176.000 0.056 0.000 0.974 111 Q CA 1.988 57.793 55.803 0.004 0.000 0.840 111 Q CB -0.258 28.473 28.738 -0.011 0.000 0.898 111 Q HN 0.313 nan 8.270 nan 0.000 0.430 112 A N -0.323 122.527 122.820 0.050 0.000 1.877 112 A HA -0.154 4.251 4.320 0.140 0.000 0.216 112 A C 2.099 179.847 177.584 0.273 0.000 1.186 112 A CA 1.436 53.555 52.037 0.137 0.000 0.620 112 A CB -1.110 17.970 19.000 0.133 0.000 0.822 112 A HN 0.545 nan 8.150 nan 0.000 0.443 113 F N -0.582 119.386 119.950 0.031 0.000 2.095 113 F HA -0.243 4.370 4.527 0.143 0.000 0.298 113 F C 2.813 178.630 175.800 0.028 0.000 1.104 113 F CA 1.310 59.330 58.000 0.033 0.000 1.232 113 F CB -0.189 38.834 39.000 0.039 0.000 0.987 113 F HN 0.163 nan 8.300 nan 0.000 0.475 114 R N 0.309 120.950 120.500 0.234 0.000 2.120 114 R HA -0.163 4.261 4.340 0.140 0.000 0.234 114 R C 1.671 178.024 176.300 0.089 0.000 1.123 114 R CA 1.432 57.609 56.100 0.129 0.000 0.975 114 R CB -0.275 30.081 30.300 0.093 0.000 0.866 114 R HN 0.432 nan 8.270 nan 0.000 0.446 115 E N -1.190 119.065 120.200 0.093 0.000 2.442 115 E HA 0.058 4.493 4.350 0.140 0.000 0.195 115 E C 0.692 177.323 176.600 0.050 0.000 1.030 115 E CA 0.382 56.820 56.400 0.063 0.000 0.869 115 E CB 0.661 30.398 29.700 0.062 0.000 0.857 115 E HN 0.490 nan 8.360 nan 0.000 0.505 116 G N 2.110 110.947 108.800 0.062 0.000 2.137 116 G HA2 -0.278 3.766 3.960 0.140 0.000 0.237 116 G HA3 -0.278 3.766 3.960 0.140 0.000 0.237 116 G C -0.061 174.853 174.900 0.024 0.000 1.002 116 G CA 0.184 45.298 45.100 0.023 0.000 0.702 116 G HN 0.109 nan 8.290 nan 0.000 0.515 117 K N -0.491 119.954 120.400 0.074 0.000 2.166 117 K HA 0.623 5.027 4.320 0.140 0.000 0.245 117 K C 0.210 176.899 176.600 0.149 0.000 0.967 117 K CA -0.977 55.359 56.287 0.082 0.000 0.863 117 K CB 2.488 35.045 32.500 0.095 0.000 1.107 117 K HN -0.005 nan 8.250 nan 0.000 0.436 118 V N 2.595 122.610 119.914 0.170 0.000 2.387 118 V HA 0.089 4.294 4.120 0.140 0.000 0.260 118 V C 0.284 176.568 176.094 0.317 0.000 1.054 118 V CA -0.631 61.828 62.300 0.265 0.000 0.967 118 V CB 0.292 32.337 31.823 0.370 0.000 1.036 118 V HN 0.851 nan 8.190 nan 0.000 0.481 119 A N 4.718 127.678 122.820 0.232 0.000 2.561 119 A HA 0.312 4.717 4.320 0.140 0.000 0.251 119 A C 0.694 178.337 177.584 0.098 0.000 1.062 119 A CA 0.347 52.456 52.037 0.120 0.000 0.761 119 A CB -0.054 18.949 19.000 0.004 0.000 0.986 119 A HN 0.735 nan 8.150 nan 0.000 0.510 120 S N 2.447 118.237 115.700 0.149 0.000 2.498 120 S HA 0.582 5.136 4.470 0.140 0.000 0.324 120 S C -0.431 174.193 174.600 0.040 0.000 1.071 120 S CA -0.351 58.002 58.200 0.255 0.000 1.113 120 S CB 0.350 63.866 63.200 0.527 0.000 0.976 120 S HN 0.544 nan 8.310 nan 0.000 0.462 121 L N 2.699 123.835 121.223 -0.146 0.000 2.271 121 L HA 0.684 5.108 4.340 0.140 0.000 0.265 121 L C -0.409 176.441 176.870 -0.033 0.000 1.013 121 L CA -0.673 54.017 54.840 -0.251 0.000 0.820 121 L CB 0.867 42.518 42.059 -0.680 0.000 1.352 121 L HN 0.497 nan 8.230 nan 0.000 0.443 122 I N 0.204 120.770 120.570 -0.006 0.000 2.406 122 I HA 0.579 4.833 4.170 0.140 0.000 0.290 122 I C -0.090 175.937 176.117 -0.148 0.000 0.999 122 I CA -0.351 60.958 61.300 0.015 0.000 1.124 122 I CB 1.805 39.840 38.000 0.059 0.000 1.289 122 I HN 0.625 nan 8.210 nan 0.000 0.441 123 G N 5.724 114.315 108.800 -0.347 0.000 2.574 123 G HA2 0.535 4.580 3.960 0.140 0.000 0.306 123 G HA3 0.535 4.580 3.960 0.140 0.000 0.306 123 G C -0.868 173.811 174.900 -0.368 0.000 1.334 123 G CA -0.336 44.104 45.100 -1.099 0.000 0.954 123 G HN 0.322 nan 8.290 nan 0.000 0.500 124 V N 2.427 122.248 119.914 -0.155 0.000 2.408 124 V HA 0.189 4.393 4.120 0.140 0.000 0.267 124 V C 0.576 176.785 176.094 0.191 0.000 1.047 124 V CA -0.350 61.980 62.300 0.051 0.000 0.937 124 V CB 1.256 33.116 31.823 0.062 0.000 0.999 124 V HN 0.841 nan 8.190 nan 0.000 0.472 125 E N 4.413 124.751 120.200 0.232 0.000 1.932 125 E HA 0.510 4.944 4.350 0.140 0.000 0.259 125 E C 0.252 176.986 176.600 0.223 0.000 1.099 125 E CA 0.137 56.731 56.400 0.322 0.000 0.970 125 E CB 0.097 30.065 29.700 0.447 0.000 1.143 125 E HN 0.977 nan 8.360 nan 0.000 0.441 126 G N 1.607 110.507 108.800 0.167 0.000 3.088 126 G HA2 -0.069 3.975 3.960 0.140 0.000 0.620 126 G HA3 -0.069 3.975 3.960 0.140 0.000 0.620 126 G C 0.466 175.355 174.900 -0.018 0.000 1.375 126 G CA -0.497 44.669 45.100 0.111 0.000 1.016 126 G HN 0.474 nan 8.290 nan 0.000 0.590 127 G N 1.523 110.396 108.800 0.121 0.000 2.498 127 G HA2 -0.090 3.954 3.960 0.140 0.000 0.219 127 G HA3 -0.090 3.954 3.960 0.140 0.000 0.219 127 G C 1.414 176.476 174.900 0.270 0.000 1.119 127 G CA 1.654 46.907 45.100 0.255 0.000 0.766 127 G HN 1.296 nan 8.290 nan 0.000 0.552 128 H N -0.110 119.041 119.070 0.135 0.000 2.518 128 H HA 0.079 4.726 4.556 0.150 0.000 0.289 128 H C 2.054 177.470 175.328 0.146 0.000 1.051 128 H CA 1.141 57.267 56.048 0.130 0.000 1.280 128 H CB -0.497 29.298 29.762 0.056 0.000 1.380 128 H HN 0.246 nan 8.280 nan 0.000 0.566 129 S N 1.224 116.796 115.700 -0.213 0.000 2.442 129 S HA -0.034 4.521 4.470 0.140 0.000 0.236 129 S C 2.129 176.768 174.600 0.064 0.000 1.007 129 S CA 1.063 59.203 58.200 -0.100 0.000 0.965 129 S CB -0.272 62.852 63.200 -0.127 0.000 0.773 129 S HN 0.721 nan 8.310 nan 0.000 0.504 130 I N -1.309 119.355 120.570 0.157 0.000 3.883 130 I HA 0.284 4.538 4.170 0.140 0.000 0.326 130 I C 0.110 176.353 176.117 0.209 0.000 1.283 130 I CA 0.128 61.536 61.300 0.179 0.000 1.161 130 I CB -0.127 37.986 38.000 0.189 0.000 1.012 130 I HN -0.072 nan 8.210 nan 0.000 0.421 131 D N 2.546 123.090 120.400 0.241 0.000 2.692 131 D HA -0.250 4.474 4.640 0.140 0.000 0.233 131 D C 0.521 176.973 176.300 0.253 0.000 1.172 131 D CA 1.076 55.217 54.000 0.235 0.000 0.636 131 D CB -1.111 39.786 40.800 0.162 0.000 1.028 131 D HN 0.625 nan 8.370 nan 0.000 0.419 132 S N -1.497 114.437 115.700 0.390 0.000 3.581 132 S HA -0.238 4.316 4.470 0.140 0.000 0.354 132 S C 0.123 174.824 174.600 0.168 0.000 1.059 132 S CA 0.933 59.338 58.200 0.342 0.000 1.060 132 S CB -1.405 61.929 63.200 0.223 0.000 0.908 132 S HN 0.799 nan 8.310 nan 0.000 0.475 133 S N -0.476 115.350 115.700 0.209 0.000 2.561 133 S HA 0.651 5.205 4.470 0.140 0.000 0.303 133 S C 0.748 175.441 174.600 0.155 0.000 1.110 133 S CA -0.984 57.314 58.200 0.163 0.000 1.034 133 S CB 1.032 64.303 63.200 0.118 0.000 1.010 133 S HN 0.290 nan 8.310 nan 0.000 0.482 134 L N 4.401 125.719 121.223 0.158 0.000 2.291 134 L HA 0.185 4.610 4.340 0.140 0.000 0.214 134 L C 2.569 179.468 176.870 0.047 0.000 1.120 134 L CA 1.205 56.086 54.840 0.068 0.000 0.799 134 L CB -0.492 41.602 42.059 0.059 0.000 0.925 134 L HN 0.857 nan 8.230 nan 0.000 0.446 135 G N -0.493 108.342 108.800 0.059 0.000 2.394 135 G HA2 -0.145 3.899 3.960 0.140 0.000 0.215 135 G HA3 -0.145 3.899 3.960 0.140 0.000 0.215 135 G C 1.563 176.501 174.900 0.063 0.000 1.165 135 G CA 0.662 45.792 45.100 0.050 0.000 0.784 135 G HN 0.155 nan 8.290 nan 0.000 0.535 136 V N 0.884 120.843 119.914 0.074 0.000 2.427 136 V HA -0.095 4.109 4.120 0.140 0.000 0.248 136 V C 2.649 178.797 176.094 0.089 0.000 1.051 136 V CA 1.420 63.770 62.300 0.083 0.000 1.048 136 V CB -0.369 31.510 31.823 0.093 0.000 0.666 136 V HN 0.388 nan 8.190 nan 0.000 0.456 137 L N -0.194 121.078 121.223 0.080 0.000 1.994 137 L HA -0.215 4.209 4.340 0.140 0.000 0.208 137 L C 2.873 179.807 176.870 0.106 0.000 1.071 137 L CA 1.818 56.704 54.840 0.077 0.000 0.745 137 L CB -0.272 41.798 42.059 0.019 0.000 0.892 137 L HN 0.211 nan 8.230 nan 0.000 0.431 138 R N -0.491 120.059 120.500 0.084 0.000 2.096 138 R HA -0.146 4.278 4.340 0.140 0.000 0.235 138 R C 2.278 178.678 176.300 0.167 0.000 1.127 138 R CA 1.207 57.376 56.100 0.115 0.000 0.968 138 R CB -0.438 29.900 30.300 0.063 0.000 0.861 138 R HN 0.515 nan 8.270 nan 0.000 0.440 139 A N 1.279 124.171 122.820 0.121 0.000 1.902 139 A HA -0.119 4.286 4.320 0.140 0.000 0.217 139 A C 2.162 179.819 177.584 0.123 0.000 1.181 139 A CA 1.069 53.171 52.037 0.109 0.000 0.623 139 A CB -0.502 18.547 19.000 0.081 0.000 0.818 139 A HN 0.166 nan 8.150 nan 0.000 0.443 140 L N -2.071 119.230 121.223 0.131 0.000 2.083 140 L HA -0.213 4.211 4.340 0.140 0.000 0.209 140 L C 2.612 179.573 176.870 0.151 0.000 1.083 140 L CA 1.973 56.890 54.840 0.129 0.000 0.752 140 L CB -0.780 41.351 42.059 0.121 0.000 0.899 140 L HN 0.631 nan 8.230 nan 0.000 0.433 141 Y N 1.121 121.469 120.300 0.081 0.000 2.128 141 Y HA -0.316 4.298 4.550 0.106 0.000 0.284 141 Y C 2.755 178.715 175.900 0.099 0.000 1.154 141 Y CA 1.769 59.923 58.100 0.089 0.000 1.149 141 Y CB -0.144 38.359 38.460 0.071 0.000 0.976 141 Y HN 0.173 nan 8.280 nan 0.000 0.505 142 Q N -0.063 119.783 119.800 0.077 0.000 2.226 142 Q HA -0.153 4.271 4.340 0.140 0.000 0.204 142 Q C 1.940 177.929 176.000 -0.018 0.000 0.975 142 Q CA 1.540 57.344 55.803 0.002 0.000 0.866 142 Q CB -0.129 28.665 28.738 0.092 0.000 0.915 142 Q HN 0.529 nan 8.270 nan 0.000 0.440 143 L N -1.119 120.130 121.223 0.043 0.000 2.599 143 L HA 0.108 4.533 4.340 0.140 0.000 0.230 143 L C 1.092 178.098 176.870 0.226 0.000 1.141 143 L CA 0.502 55.409 54.840 0.113 0.000 0.877 143 L CB 0.249 42.400 42.059 0.154 0.000 1.009 143 L HN 0.429 nan 8.230 nan 0.000 0.447 144 G N -0.412 108.450 108.800 0.103 0.000 2.192 144 G HA2 -0.260 3.785 3.960 0.140 0.000 0.193 144 G HA3 -0.260 3.785 3.960 0.140 0.000 0.193 144 G C 0.366 175.307 174.900 0.069 0.000 0.999 144 G CA -0.151 45.043 45.100 0.156 0.000 0.659 144 G HN 0.185 nan 8.290 nan 0.000 0.503 145 M N 1.550 121.185 119.600 0.059 0.000 2.356 145 M HA 0.364 4.928 4.480 0.140 0.000 0.348 145 M C 1.065 177.441 176.300 0.126 0.000 1.595 145 M CA 0.223 55.572 55.300 0.080 0.000 1.095 145 M CB 0.304 32.975 32.600 0.117 0.000 1.963 145 M HN 0.040 nan 8.290 nan 0.000 0.459 146 R N 4.518 125.091 120.500 0.122 0.000 2.437 146 R HA 0.185 4.609 4.340 0.140 0.000 0.257 146 R C -1.242 175.195 176.300 0.230 0.000 0.927 146 R CA 0.266 56.499 56.100 0.223 0.000 1.078 146 R CB 0.112 30.574 30.300 0.271 0.000 1.161 146 R HN 0.789 nan 8.270 nan 0.000 0.529 147 Y N -2.039 118.332 120.300 0.118 0.000 2.521 147 Y HA 0.564 5.151 4.550 0.061 0.000 0.328 147 Y C -2.022 173.921 175.900 0.071 0.000 1.151 147 Y CA -2.381 55.734 58.100 0.025 0.000 1.054 147 Y CB 0.558 38.933 38.460 -0.142 0.000 1.338 147 Y HN -0.174 nan 8.280 nan 0.000 0.453 148 L N 3.783 125.231 121.223 0.375 0.000 2.343 148 L HA 0.695 5.119 4.340 0.140 0.000 0.278 148 L C -0.674 176.363 176.870 0.278 0.000 0.996 148 L CA -0.153 54.870 54.840 0.305 0.000 0.831 148 L CB 1.955 44.144 42.059 0.215 0.000 1.232 148 L HN 0.840 nan 8.230 nan 0.000 0.413 149 T N 6.454 121.195 114.554 0.312 0.000 2.738 149 T HA 0.200 4.634 4.350 0.140 0.000 0.293 149 T C 1.885 176.683 174.700 0.164 0.000 0.913 149 T CA -0.206 62.011 62.100 0.196 0.000 1.103 149 T CB 0.247 69.278 68.868 0.272 0.000 0.880 149 T HN 0.591 nan 8.240 nan 0.000 0.526 150 L N 2.481 123.769 121.223 0.109 0.000 2.051 150 L HA -0.105 4.319 4.340 0.140 0.000 0.214 150 L C 1.705 178.569 176.870 -0.011 0.000 1.076 150 L CA 1.246 56.151 54.840 0.107 0.000 0.758 150 L CB -0.888 41.214 42.059 0.071 0.000 0.890 150 L HN 0.737 nan 8.230 nan 0.000 0.433 151 T N -6.107 108.466 114.554 0.032 0.000 2.864 151 T HA 0.323 4.757 4.350 0.140 0.000 0.299 151 T C -0.299 174.495 174.700 0.156 0.000 1.166 151 T CA -0.862 61.270 62.100 0.054 0.000 1.007 151 T CB 2.733 71.593 68.868 -0.015 0.000 1.219 151 T HN 0.116 nan 8.240 nan 0.000 0.506 152 H N 0.393 119.525 119.070 0.104 0.000 3.664 152 H HA 0.468 5.104 4.556 0.134 0.000 0.191 152 H C 0.105 175.491 175.328 0.097 0.000 1.583 152 H CA -0.520 55.496 56.048 -0.052 0.000 1.543 152 H CB 0.962 30.790 29.762 0.110 0.000 0.687 152 H HN 0.575 nan 8.280 nan 0.000 0.729 153 S N 0.708 116.228 115.700 -0.299 0.000 2.704 153 S HA 0.265 4.819 4.470 0.140 0.000 0.241 153 S C -0.673 173.923 174.600 -0.008 0.000 1.264 153 S CA -0.240 57.971 58.200 0.019 0.000 1.236 153 S CB -1.305 61.971 63.200 0.127 0.000 0.928 153 S HN 0.515 nan 8.310 nan 0.000 0.492 154 c N -0.137 118.451 118.600 -0.021 0.000 3.247 154 c HA 0.507 5.161 4.570 0.140 0.000 0.375 154 c C -0.778 173.264 174.090 -0.081 0.000 1.102 154 c CA -1.625 54.660 56.329 -0.073 0.000 1.227 154 c CB 0.332 42.783 42.510 -0.097 0.000 1.586 154 c HN 0.291 nan 8.230 nan 0.000 0.544 155 N N 1.796 120.435 118.700 -0.102 0.000 2.508 155 N HA 0.540 5.365 4.740 0.140 0.000 0.264 155 N C 0.549 175.970 175.510 -0.149 0.000 1.216 155 N CA 0.300 53.275 53.050 -0.126 0.000 0.943 155 N CB 1.282 39.705 38.487 -0.108 0.000 1.113 155 N HN 1.009 nan 8.380 nan 0.000 0.447 156 T N -2.304 112.093 114.554 -0.262 0.000 2.910 156 T HA 0.435 4.870 4.350 0.140 0.000 0.279 156 T C -1.995 172.558 174.700 -0.244 0.000 0.989 156 T CA -1.698 60.214 62.100 -0.313 0.000 0.968 156 T CB 1.478 69.886 68.868 -0.767 0.000 1.135 156 T HN 0.110 nan 8.240 nan 0.000 0.562 157 P HA 0.116 nan 4.420 nan 0.000 0.237 157 P C 0.561 177.983 177.300 0.203 0.000 1.178 157 P CA 0.417 63.571 63.100 0.089 0.000 0.766 157 P CB 0.008 31.834 31.700 0.209 0.000 0.876 158 W N -2.858 118.533 121.300 0.151 0.000 2.534 158 W HA 0.736 5.454 4.660 0.097 0.000 0.339 158 W C -0.596 175.981 176.519 0.097 0.000 0.961 158 W CA -0.430 57.014 57.345 0.165 0.000 1.545 158 W CB -0.028 29.616 29.460 0.306 0.000 1.104 158 W HN -0.214 nan 8.180 nan 0.000 0.538 159 A N 1.393 124.041 122.820 -0.286 0.000 2.549 159 A HA 0.555 4.959 4.320 0.140 0.000 0.297 159 A C -1.694 175.771 177.584 -0.198 0.000 1.061 159 A CA -0.368 51.533 52.037 -0.226 0.000 0.690 159 A CB 1.575 20.336 19.000 -0.400 0.000 1.287 159 A HN -0.048 nan 8.150 nan 0.000 0.402 160 D N 1.203 121.543 120.400 -0.100 0.000 2.168 160 D HA 0.428 5.152 4.640 0.140 0.000 0.246 160 D C 0.138 176.406 176.300 -0.053 0.000 1.050 160 D CA 0.051 54.005 54.000 -0.077 0.000 0.857 160 D CB 1.457 42.229 40.800 -0.046 0.000 1.169 160 D HN 0.748 nan 8.370 nan 0.000 0.453 161 N N 0.463 119.131 118.700 -0.053 0.000 2.413 161 N HA 0.113 4.937 4.740 0.140 0.000 0.266 161 N C 1.424 176.949 175.510 0.025 0.000 1.238 161 N CA -0.909 52.148 53.050 0.013 0.000 0.972 161 N CB 0.798 39.288 38.487 0.006 0.000 1.210 161 N HN 0.523 nan 8.380 nan 0.000 0.547 162 W N 0.705 121.971 121.300 -0.058 0.000 2.364 162 W HA -0.101 4.640 4.660 0.135 0.000 0.281 162 W C 0.543 177.026 176.519 -0.061 0.000 1.219 162 W CA 0.407 57.708 57.345 -0.074 0.000 1.220 162 W CB -1.115 28.277 29.460 -0.112 0.000 1.127 162 W HN 0.441 nan 8.180 nan 0.000 0.556 163 L N 1.080 121.780 121.223 -0.872 0.000 2.353 163 L HA -0.190 4.234 4.340 0.140 0.000 0.220 163 L C 2.608 179.250 176.870 -0.380 0.000 1.133 163 L CA 0.669 55.000 54.840 -0.849 0.000 0.798 163 L CB -0.707 40.896 42.059 -0.760 0.000 0.922 163 L HN -0.184 nan 8.230 nan 0.000 0.445 164 V N -0.326 119.449 119.914 -0.233 0.000 2.407 164 V HA -0.281 3.923 4.120 0.140 0.000 0.248 164 V C 1.884 177.916 176.094 -0.104 0.000 1.055 164 V CA 1.816 64.035 62.300 -0.136 0.000 1.049 164 V CB -0.447 31.324 31.823 -0.086 0.000 0.662 164 V HN 0.469 nan 8.190 nan 0.000 0.455 165 D N 0.183 120.534 120.400 -0.080 0.000 2.348 165 D HA -0.084 4.640 4.640 0.140 0.000 0.216 165 D C 2.102 178.381 176.300 -0.035 0.000 0.970 165 D CA 1.644 55.620 54.000 -0.040 0.000 0.889 165 D CB -0.038 40.762 40.800 -0.000 0.000 0.912 165 D HN 0.661 nan 8.370 nan 0.000 0.524 166 T N -4.036 110.464 114.554 -0.090 0.000 3.069 166 T HA 0.382 4.816 4.350 0.140 0.000 0.252 166 T C 1.646 176.294 174.700 -0.086 0.000 1.053 166 T CA 0.609 62.664 62.100 -0.076 0.000 0.964 166 T CB 0.804 69.588 68.868 -0.140 0.000 1.005 166 T HN 0.150 nan 8.240 nan 0.000 0.532 167 G N 1.621 110.362 108.800 -0.098 0.000 2.225 167 G HA2 -0.280 3.764 3.960 0.140 0.000 0.254 167 G HA3 -0.280 3.764 3.960 0.140 0.000 0.254 167 G C 0.647 175.488 174.900 -0.099 0.000 0.988 167 G CA 0.355 45.407 45.100 -0.081 0.000 0.625 167 G HN 0.523 nan 8.290 nan 0.000 0.527 168 D N 0.620 120.934 120.400 -0.143 0.000 2.269 168 D HA 0.171 4.895 4.640 0.140 0.000 0.208 168 D C 1.260 177.474 176.300 -0.142 0.000 0.963 168 D CA 1.416 55.329 54.000 -0.145 0.000 0.864 168 D CB 0.153 40.840 40.800 -0.189 0.000 0.936 168 D HN 0.424 nan 8.370 nan 0.000 0.505 169 S N -0.221 115.384 115.700 -0.159 0.000 2.566 169 S HA 0.324 4.878 4.470 0.140 0.000 0.298 169 S C -0.194 174.347 174.600 -0.100 0.000 1.083 169 S CA -0.830 57.289 58.200 -0.134 0.000 0.978 169 S CB 2.627 65.728 63.200 -0.165 0.000 1.073 169 S HN -0.047 nan 8.310 nan 0.000 0.491 170 E N 2.715 122.868 120.200 -0.077 0.000 2.313 170 E HA 0.224 4.659 4.350 0.140 0.000 0.272 170 E C -2.201 174.365 176.600 -0.055 0.000 1.038 170 E CA -2.162 54.203 56.400 -0.058 0.000 0.863 170 E CB 0.608 30.281 29.700 -0.045 0.000 1.060 170 E HN 0.270 nan 8.360 nan 0.000 0.402 171 P HA -0.032 nan 4.420 nan 0.000 0.230 171 P C 0.219 177.504 177.300 -0.025 0.000 1.791 171 P CA 0.346 63.425 63.100 -0.036 0.000 1.020 171 P CB 0.247 31.930 31.700 -0.029 0.000 1.977 172 Q N 1.776 121.559 119.800 -0.029 0.000 2.029 172 Q HA -0.172 4.252 4.340 0.140 0.000 0.209 172 Q C 1.241 177.242 176.000 0.001 0.000 0.999 172 Q CA 2.257 58.051 55.803 -0.016 0.000 0.857 172 Q CB -0.150 28.574 28.738 -0.023 0.000 0.926 172 Q HN 0.209 nan 8.270 nan 0.000 0.415 173 S N -0.300 115.403 115.700 0.005 0.000 2.556 173 S HA 0.075 4.629 4.470 0.140 0.000 0.216 173 S C -0.447 174.168 174.600 0.026 0.000 0.970 173 S CA 0.034 58.253 58.200 0.032 0.000 0.912 173 S CB 0.390 63.624 63.200 0.057 0.000 0.790 173 S HN 0.404 nan 8.310 nan 0.000 0.504 174 Q N 0.263 120.067 119.800 0.007 0.000 2.451 174 Q HA -0.231 4.193 4.340 0.140 0.000 0.305 174 Q C 0.713 176.719 176.000 0.011 0.000 1.345 174 Q CA 0.277 56.083 55.803 0.004 0.000 0.854 174 Q CB -1.959 26.783 28.738 0.007 0.000 1.162 174 Q HN 0.697 nan 8.270 nan 0.000 0.440 175 G N -1.062 107.744 108.800 0.010 0.000 2.893 175 G HA2 -0.209 3.835 3.960 0.140 0.000 0.222 175 G HA3 -0.209 3.835 3.960 0.140 0.000 0.222 175 G C -0.763 174.161 174.900 0.039 0.000 1.345 175 G CA -0.396 44.715 45.100 0.018 0.000 1.129 175 G HN 0.202 nan 8.290 nan 0.000 0.560 176 L N 2.005 123.267 121.223 0.064 0.000 2.313 176 L HA 0.620 5.044 4.340 0.140 0.000 0.283 176 L C 1.169 178.114 176.870 0.125 0.000 1.013 176 L CA -0.280 54.631 54.840 0.118 0.000 0.816 176 L CB 1.932 44.061 42.059 0.118 0.000 1.236 176 L HN 0.896 nan 8.230 nan 0.000 0.419 177 S N 2.313 118.125 115.700 0.185 0.000 2.617 177 S HA 0.324 4.878 4.470 0.140 0.000 0.259 177 S C -1.935 172.762 174.600 0.162 0.000 1.301 177 S CA -0.970 57.336 58.200 0.176 0.000 0.984 177 S CB 0.876 64.221 63.200 0.240 0.000 0.954 177 S HN 0.402 nan 8.310 nan 0.000 0.572 178 P HA -0.058 nan 4.420 nan 0.000 0.216 178 P C 1.169 178.540 177.300 0.118 0.000 1.150 178 P CA 1.028 64.194 63.100 0.109 0.000 0.837 178 P CB -0.093 31.669 31.700 0.103 0.000 0.786 179 F N 0.163 120.140 119.950 0.046 0.000 2.186 179 F HA -0.027 4.595 4.527 0.159 0.000 0.299 179 F C 2.187 177.950 175.800 -0.061 0.000 1.090 179 F CA 1.591 59.583 58.000 -0.012 0.000 1.307 179 F CB -0.750 38.250 39.000 0.000 0.000 1.019 179 F HN -0.145 nan 8.300 nan 0.000 0.489 180 G N -0.322 108.487 108.800 0.014 0.000 2.432 180 G HA2 -0.254 3.790 3.960 0.140 0.000 0.219 180 G HA3 -0.254 3.790 3.960 0.140 0.000 0.219 180 G C 1.416 176.258 174.900 -0.097 0.000 1.135 180 G CA 0.822 45.953 45.100 0.052 0.000 0.767 180 G HN 0.448 nan 8.290 nan 0.000 0.550 181 Q N -0.312 119.451 119.800 -0.062 0.000 2.123 181 Q HA 0.052 4.476 4.340 0.140 0.000 0.199 181 Q C 2.790 178.700 176.000 -0.151 0.000 0.966 181 Q CA 0.666 56.429 55.803 -0.066 0.000 0.845 181 Q CB -0.076 28.651 28.738 -0.018 0.000 0.907 181 Q HN 0.378 nan 8.270 nan 0.000 0.439 182 R N -0.105 120.254 120.500 -0.236 0.000 2.092 182 R HA -0.081 4.343 4.340 0.140 0.000 0.231 182 R C 2.257 178.322 176.300 -0.393 0.000 1.119 182 R CA 1.097 57.032 56.100 -0.274 0.000 0.970 182 R CB -0.277 29.876 30.300 -0.245 0.000 0.864 182 R HN 0.118 nan 8.270 nan 0.000 0.440 183 V N 0.577 120.113 119.914 -0.630 0.000 2.295 183 V HA -0.212 3.992 4.120 0.140 0.000 0.246 183 V C 2.376 178.282 176.094 -0.312 0.000 1.049 183 V CA 1.554 63.478 62.300 -0.626 0.000 1.024 183 V CB -0.333 30.884 31.823 -1.012 0.000 0.648 183 V HN 0.108 nan 8.190 nan 0.000 0.447 184 V N -0.000 119.788 119.914 -0.210 0.000 2.343 184 V HA -0.313 3.891 4.120 0.140 0.000 0.247 184 V C 2.452 178.488 176.094 -0.098 0.000 1.051 184 V CA 2.475 64.715 62.300 -0.100 0.000 1.036 184 V CB -0.631 31.163 31.823 -0.048 0.000 0.654 184 V HN 0.589 nan 8.190 nan 0.000 0.451 185 K N 0.026 120.357 120.400 -0.115 0.000 2.057 185 K HA -0.264 4.140 4.320 0.140 0.000 0.207 185 K C 2.138 178.679 176.600 -0.099 0.000 1.049 185 K CA 1.966 58.198 56.287 -0.092 0.000 0.931 185 K CB -0.087 32.361 32.500 -0.087 0.000 0.714 185 K HN 0.431 nan 8.250 nan 0.000 0.440 186 E N 0.889 121.008 120.200 -0.135 0.000 2.072 186 E HA -0.126 4.308 4.350 0.140 0.000 0.191 186 E C 1.899 178.428 176.600 -0.118 0.000 0.985 186 E CA 1.152 57.473 56.400 -0.131 0.000 0.801 186 E CB -0.192 29.413 29.700 -0.158 0.000 0.750 186 E HN 0.347 nan 8.360 nan 0.000 0.452 187 L N 0.373 121.534 121.223 -0.103 0.000 2.042 187 L HA -0.211 4.213 4.340 0.140 0.000 0.210 187 L C 2.171 179.013 176.870 -0.046 0.000 1.076 187 L CA 1.748 56.553 54.840 -0.058 0.000 0.749 187 L CB -0.535 41.509 42.059 -0.025 0.000 0.893 187 L HN 0.255 nan 8.230 nan 0.000 0.432 188 N N -0.150 118.522 118.700 -0.047 0.000 2.106 188 N HA -0.207 4.617 4.740 0.140 0.000 0.188 188 N C 1.867 177.351 175.510 -0.043 0.000 1.029 188 N CA 1.222 54.254 53.050 -0.030 0.000 0.848 188 N CB -0.106 38.364 38.487 -0.028 0.000 1.007 188 N HN 0.389 nan 8.380 nan 0.000 0.423 189 R N 1.232 121.690 120.500 -0.069 0.000 2.096 189 R HA -0.049 4.375 4.340 0.140 0.000 0.235 189 R C 1.868 178.095 176.300 -0.122 0.000 1.127 189 R CA 1.046 57.099 56.100 -0.078 0.000 0.968 189 R CB -0.635 29.618 30.300 -0.078 0.000 0.861 189 R HN 0.198 nan 8.270 nan 0.000 0.440 190 L N 0.198 121.307 121.223 -0.189 0.000 2.109 190 L HA 0.106 4.531 4.340 0.140 0.000 0.207 190 L C 1.091 177.795 176.870 -0.277 0.000 1.086 190 L CA 1.192 55.798 54.840 -0.390 0.000 0.760 190 L CB -0.269 41.453 42.059 -0.561 0.000 0.910 190 L HN 0.753 nan 8.230 nan 0.000 0.437 191 G N 0.014 108.776 108.800 -0.063 0.000 2.215 191 G HA2 -0.177 3.867 3.960 0.140 0.000 0.198 191 G HA3 -0.177 3.867 3.960 0.140 0.000 0.198 191 G C -0.288 174.756 174.900 0.240 0.000 1.047 191 G CA -0.234 44.928 45.100 0.104 0.000 0.747 191 G HN 0.050 nan 8.290 nan 0.000 0.495 192 V N 1.242 121.253 119.914 0.162 0.000 2.427 192 V HA 0.565 4.769 4.120 0.140 0.000 0.286 192 V C 1.029 177.206 176.094 0.138 0.000 1.034 192 V CA -0.833 61.595 62.300 0.214 0.000 0.893 192 V CB 1.670 33.606 31.823 0.188 0.000 0.982 192 V HN 0.356 nan 8.190 nan 0.000 0.452 193 L N 5.699 126.994 121.223 0.121 0.000 2.462 193 L HA 0.296 4.721 4.340 0.140 0.000 0.272 193 L C 0.024 176.907 176.870 0.021 0.000 1.166 193 L CA 0.343 55.198 54.840 0.025 0.000 0.880 193 L CB 0.291 42.294 42.059 -0.093 0.000 1.142 193 L HN 0.459 nan 8.230 nan 0.000 0.473 194 I N 2.944 123.494 120.570 -0.033 0.000 2.352 194 I HA 0.076 4.331 4.170 0.140 0.000 0.290 194 I C -0.025 175.993 176.117 -0.166 0.000 1.036 194 I CA -0.101 61.169 61.300 -0.051 0.000 1.336 194 I CB 0.924 38.892 38.000 -0.053 0.000 1.407 194 I HN 0.539 nan 8.210 nan 0.000 0.497 195 D N 6.947 127.247 120.400 -0.167 0.000 2.280 195 D HA 0.291 5.015 4.640 0.140 0.000 0.236 195 D C 0.266 176.369 176.300 -0.330 0.000 1.082 195 D CA -0.246 53.558 54.000 -0.327 0.000 0.834 195 D CB 1.319 41.883 40.800 -0.393 0.000 1.100 195 D HN 0.402 nan 8.370 nan 0.000 0.486 196 L N 2.436 123.286 121.223 -0.621 0.000 2.653 196 L HA 0.375 4.799 4.340 0.140 0.000 0.231 196 L C 0.969 177.540 176.870 -0.499 0.000 1.153 196 L CA -0.449 53.953 54.840 -0.730 0.000 0.933 196 L CB -0.120 41.164 42.059 -1.291 0.000 1.175 196 L HN 0.364 nan 8.230 nan 0.000 0.473 197 A N -0.722 121.906 122.820 -0.321 0.000 2.445 197 A HA 0.144 4.549 4.320 0.140 0.000 0.242 197 A C 0.813 178.339 177.584 -0.097 0.000 1.075 197 A CA 0.181 52.070 52.037 -0.246 0.000 0.777 197 A CB -0.118 18.622 19.000 -0.434 0.000 1.013 197 A HN 0.609 nan 8.150 nan 0.000 0.493 198 H N -1.999 116.897 119.070 -0.289 0.000 3.641 198 H HA -0.193 4.445 4.556 0.136 0.000 0.193 198 H C 0.437 175.805 175.328 0.067 0.000 1.013 198 H CA 1.246 57.191 56.048 -0.171 0.000 1.212 198 H CB -2.297 27.398 29.762 -0.112 0.000 1.089 198 H HN 1.121 nan 8.280 nan 0.000 0.339 199 V N 0.011 119.983 119.914 0.096 0.000 2.973 199 V HA 0.672 4.876 4.120 0.140 0.000 0.314 199 V C 1.081 177.239 176.094 0.107 0.000 1.066 199 V CA -0.045 62.306 62.300 0.085 0.000 1.021 199 V CB 2.025 33.846 31.823 -0.004 0.000 1.076 199 V HN 0.369 nan 8.190 nan 0.000 0.462 200 S N 1.738 117.480 115.700 0.070 0.000 2.608 200 S HA 0.264 4.818 4.470 0.140 0.000 0.261 200 S C 0.985 175.603 174.600 0.031 0.000 1.314 200 S CA 0.082 58.313 58.200 0.053 0.000 0.992 200 S CB 1.202 64.408 63.200 0.010 0.000 0.935 200 S HN 0.957 nan 8.310 nan 0.000 0.564 201 V N 1.623 121.541 119.914 0.006 0.000 2.407 201 V HA -0.135 4.069 4.120 0.140 0.000 0.248 201 V C 2.968 179.062 176.094 0.000 0.000 1.055 201 V CA 2.185 64.481 62.300 -0.007 0.000 1.049 201 V CB -1.851 29.939 31.823 -0.054 0.000 0.662 201 V HN 1.004 nan 8.190 nan 0.000 0.455 202 A N -0.179 122.638 122.820 -0.005 0.000 1.933 202 A HA -0.216 4.188 4.320 0.140 0.000 0.218 202 A C 2.394 179.981 177.584 0.005 0.000 1.175 202 A CA 2.448 54.483 52.037 -0.002 0.000 0.628 202 A CB -0.853 18.143 19.000 -0.005 0.000 0.814 202 A HN 0.507 nan 8.150 nan 0.000 0.444 203 T N 0.014 114.571 114.554 0.005 0.000 2.857 203 T HA -0.093 4.341 4.350 0.140 0.000 0.266 203 T C 1.942 176.640 174.700 -0.004 0.000 1.048 203 T CA 1.661 63.763 62.100 0.004 0.000 1.139 203 T CB -0.295 68.570 68.868 -0.005 0.000 0.874 203 T HN 0.467 nan 8.240 nan 0.000 0.455 204 M N 0.782 120.386 119.600 0.007 0.000 2.067 204 M HA -0.089 4.475 4.480 0.140 0.000 0.260 204 M C 2.352 178.669 176.300 0.027 0.000 1.069 204 M CA 1.748 57.060 55.300 0.020 0.000 1.117 204 M CB -0.394 32.286 32.600 0.133 0.000 1.334 204 M HN 0.096 nan 8.290 nan 0.000 0.407 205 K N 0.334 120.750 120.400 0.027 0.000 2.097 205 K HA -0.049 4.355 4.320 0.140 0.000 0.205 205 K C 2.158 178.765 176.600 0.012 0.000 1.050 205 K CA 1.360 57.659 56.287 0.020 0.000 0.938 205 K CB -0.283 32.223 32.500 0.011 0.000 0.718 205 K HN 0.296 nan 8.250 nan 0.000 0.442 206 A N 1.018 123.845 122.820 0.010 0.000 1.877 206 A HA -0.143 4.262 4.320 0.140 0.000 0.216 206 A C 2.218 179.806 177.584 0.007 0.000 1.186 206 A CA 1.976 54.020 52.037 0.011 0.000 0.620 206 A CB -0.938 18.073 19.000 0.019 0.000 0.822 206 A HN 0.238 nan 8.150 nan 0.000 0.443 207 T N 0.410 114.964 114.554 0.001 0.000 2.821 207 T HA -0.056 4.379 4.350 0.140 0.000 0.267 207 T C 1.779 176.471 174.700 -0.014 0.000 1.046 207 T CA 1.385 63.478 62.100 -0.011 0.000 1.139 207 T CB -0.351 68.494 68.868 -0.037 0.000 0.871 207 T HN 0.329 nan 8.240 nan 0.000 0.454 208 L N 0.692 121.911 121.223 -0.006 0.000 2.131 208 L HA -0.106 4.318 4.340 0.140 0.000 0.210 208 L C 2.847 179.720 176.870 0.005 0.000 1.092 208 L CA 1.277 56.120 54.840 0.005 0.000 0.759 208 L CB -0.377 41.699 42.059 0.028 0.000 0.903 208 L HN 0.305 nan 8.230 nan 0.000 0.435 209 Q N -0.391 119.412 119.800 0.004 0.000 2.163 209 Q HA -0.178 4.247 4.340 0.140 0.000 0.198 209 Q C 2.202 178.202 176.000 -0.000 0.000 0.954 209 Q CA 0.938 56.742 55.803 0.003 0.000 0.851 209 Q CB 0.142 28.882 28.738 0.004 0.000 0.928 209 Q HN 0.357 nan 8.270 nan 0.000 0.459 210 L N 0.581 121.803 121.223 -0.002 0.000 2.044 210 L HA 0.065 4.489 4.340 0.140 0.000 0.205 210 L C 1.047 177.911 176.870 -0.010 0.000 1.075 210 L CA 1.087 55.923 54.840 -0.006 0.000 0.747 210 L CB -0.479 41.577 42.059 -0.005 0.000 0.903 210 L HN 0.044 nan 8.230 nan 0.000 0.435 211 S N -0.363 115.330 115.700 -0.012 0.000 2.558 211 S HA -0.110 4.444 4.470 0.140 0.000 0.293 211 S C 1.288 175.883 174.600 -0.008 0.000 1.292 211 S CA 0.062 58.254 58.200 -0.014 0.000 1.063 211 S CB 0.204 63.394 63.200 -0.018 0.000 0.831 211 S HN 0.420 nan 8.310 nan 0.000 0.499 212 R N 2.355 122.850 120.500 -0.008 0.000 2.334 212 R HA 0.394 4.818 4.340 0.140 0.000 0.216 212 R C 0.175 176.478 176.300 0.004 0.000 0.905 212 R CA 0.463 56.561 56.100 -0.003 0.000 1.064 212 R CB -0.024 30.272 30.300 -0.007 0.000 1.046 212 R HN 0.642 nan 8.270 nan 0.000 0.508 213 A N 0.752 123.575 122.820 0.006 0.000 2.515 213 A HA 0.637 5.041 4.320 0.140 0.000 0.296 213 A C -2.769 174.822 177.584 0.012 0.000 1.094 213 A CA -1.865 50.182 52.037 0.017 0.000 0.718 213 A CB 1.449 20.466 19.000 0.028 0.000 1.307 213 A HN 0.021 nan 8.150 nan 0.000 0.408 214 P HA 0.358 nan 4.420 nan 0.000 0.269 214 P C -0.118 177.179 177.300 -0.004 0.000 1.215 214 P CA -0.051 63.057 63.100 0.014 0.000 0.780 214 P CB 0.724 32.440 31.700 0.027 0.000 0.898 215 V N 0.465 120.365 119.914 -0.022 0.000 3.229 215 V HA 0.794 4.998 4.120 0.140 0.000 0.310 215 V C -0.154 175.887 176.094 -0.087 0.000 1.206 215 V CA -0.936 61.318 62.300 -0.077 0.000 1.051 215 V CB 1.541 33.291 31.823 -0.122 0.000 1.183 215 V HN 0.543 nan 8.190 nan 0.000 0.466 216 I N -2.573 117.885 120.570 -0.187 0.000 3.174 216 I HA 0.737 4.991 4.170 0.140 0.000 0.313 216 I C -1.768 174.166 176.117 -0.306 0.000 1.155 216 I CA -0.881 60.320 61.300 -0.166 0.000 0.977 216 I CB 2.592 40.432 38.000 -0.267 0.000 1.248 216 I HN 0.526 nan 8.210 nan 0.000 0.453 217 F N 1.891 121.709 119.950 -0.221 0.000 2.513 217 F HA 0.324 4.953 4.527 0.170 0.000 0.358 217 F C 1.359 177.007 175.800 -0.253 0.000 1.118 217 F CA -0.435 57.426 58.000 -0.231 0.000 1.037 217 F CB 2.016 40.901 39.000 -0.193 0.000 1.276 217 F HN 0.657 nan 8.300 nan 0.000 0.446 218 S N 1.062 116.642 115.700 -0.201 0.000 2.447 218 S HA -0.135 4.419 4.470 0.140 0.000 0.233 218 S C 0.488 175.143 174.600 0.092 0.000 1.006 218 S CA 1.324 59.415 58.200 -0.181 0.000 0.957 218 S CB -0.475 62.479 63.200 -0.411 0.000 0.773 218 S HN 0.687 nan 8.310 nan 0.000 0.507 219 H N -1.115 117.857 119.070 -0.163 0.000 2.838 219 H HA 0.642 5.277 4.556 0.131 0.000 0.234 219 H C -1.503 173.736 175.328 -0.148 0.000 1.397 219 H CA -0.753 55.205 56.048 -0.150 0.000 1.470 219 H CB -0.518 29.135 29.762 -0.182 0.000 1.974 219 H HN 0.097 nan 8.280 nan 0.000 0.625 220 S N 0.834 116.435 115.700 -0.165 0.000 2.546 220 S HA 0.689 5.244 4.470 0.140 0.000 0.274 220 S C -0.242 174.261 174.600 -0.161 0.000 1.121 220 S CA -0.520 57.545 58.200 -0.225 0.000 0.887 220 S CB 2.566 65.658 63.200 -0.180 0.000 1.094 220 S HN 0.534 nan 8.310 nan 0.000 0.474 221 S N 0.998 116.603 115.700 -0.159 0.000 2.753 221 S HA 0.818 5.372 4.470 0.140 0.000 0.302 221 S C -0.222 174.398 174.600 0.032 0.000 1.104 221 S CA -0.759 57.405 58.200 -0.060 0.000 0.968 221 S CB 0.806 63.890 63.200 -0.193 0.000 1.278 221 S HN 0.936 nan 8.310 nan 0.000 0.549 222 A N 0.430 123.438 122.820 0.313 0.000 2.302 222 A HA 0.392 4.797 4.320 0.140 0.000 0.295 222 A C 0.214 177.832 177.584 0.055 0.000 1.235 222 A CA -0.270 51.862 52.037 0.159 0.000 0.876 222 A CB -0.583 18.470 19.000 0.088 0.000 1.133 222 A HN 0.871 nan 8.150 nan 0.000 0.533 223 Y N 2.695 122.942 120.300 -0.087 0.000 2.274 223 Y HA -0.213 4.422 4.550 0.140 0.000 0.290 223 Y C 2.396 178.208 175.900 -0.147 0.000 1.145 223 Y CA 2.549 60.588 58.100 -0.102 0.000 1.203 223 Y CB 0.191 38.594 38.460 -0.094 0.000 0.984 223 Y HN 0.641 nan 8.280 nan 0.000 0.533 224 S N -0.916 114.658 115.700 -0.209 0.000 2.382 224 S HA -0.171 4.384 4.470 0.140 0.000 0.228 224 S C 1.986 176.323 174.600 -0.437 0.000 1.027 224 S CA 1.410 59.395 58.200 -0.358 0.000 0.991 224 S CB -0.471 62.376 63.200 -0.589 0.000 0.823 224 S HN 0.315 nan 8.310 nan 0.000 0.469 225 V N -0.367 119.234 119.914 -0.522 0.000 2.407 225 V HA 0.037 4.242 4.120 0.140 0.000 0.245 225 V C 1.134 177.055 176.094 -0.288 0.000 1.041 225 V CA 0.752 62.752 62.300 -0.500 0.000 1.040 225 V CB -0.248 30.997 31.823 -0.964 0.000 0.671 225 V HN 0.635 nan 8.190 nan 0.000 0.455 226 c N 1.196 119.686 118.600 -0.183 0.000 2.442 226 c HA 0.775 5.429 4.570 0.140 0.000 0.335 226 c C 0.747 174.620 174.090 -0.363 0.000 1.134 226 c CA -0.822 55.423 56.329 -0.140 0.000 1.344 226 c CB 0.173 42.717 42.510 0.055 0.000 1.956 226 c HN 0.491 nan 8.230 nan 0.000 0.438 227 A N 4.918 127.420 122.820 -0.530 0.000 3.046 227 A HA 0.455 4.859 4.320 0.140 0.000 0.259 227 A C 0.683 178.031 177.584 -0.394 0.000 1.843 227 A CA 0.544 51.983 52.037 -0.995 0.000 1.451 227 A CB -0.511 18.067 19.000 -0.704 0.000 1.025 227 A HN 1.149 nan 8.150 nan 0.000 0.625 228 S N 0.231 115.812 115.700 -0.199 0.000 2.451 228 S HA 0.388 4.942 4.470 0.140 0.000 0.301 228 S C 0.999 175.690 174.600 0.153 0.000 1.116 228 S CA -0.790 57.408 58.200 -0.004 0.000 1.093 228 S CB 0.562 63.665 63.200 -0.160 0.000 1.017 228 S HN 0.539 nan 8.310 nan 0.000 0.482 229 R N 2.692 123.345 120.500 0.254 0.000 2.339 229 R HA 0.160 4.584 4.340 0.140 0.000 0.199 229 R C 1.117 177.384 176.300 -0.054 0.000 1.018 229 R CA 0.204 56.461 56.100 0.261 0.000 1.036 229 R CB -0.356 30.202 30.300 0.430 0.000 0.899 229 R HN 0.524 nan 8.270 nan 0.000 0.473 230 R N 0.218 120.338 120.500 -0.633 0.000 2.300 230 R HA 0.137 4.562 4.340 0.140 0.000 0.199 230 R C -0.165 175.729 176.300 -0.676 0.000 0.920 230 R CA 0.088 55.513 56.100 -1.125 0.000 1.046 230 R CB 0.171 29.260 30.300 -2.019 0.000 0.984 230 R HN 0.147 nan 8.270 nan 0.000 0.493 231 N N -0.182 118.306 118.700 -0.353 0.000 2.477 231 N HA 0.186 5.011 4.740 0.140 0.000 0.284 231 N C -0.641 174.811 175.510 -0.097 0.000 1.182 231 N CA -0.513 52.431 53.050 -0.178 0.000 0.949 231 N CB 1.951 40.411 38.487 -0.045 0.000 1.204 231 N HN -0.306 nan 8.380 nan 0.000 0.526 232 V N 3.100 122.910 119.914 -0.174 0.000 2.432 232 V HA 0.283 4.487 4.120 0.140 0.000 0.271 232 V C -1.816 174.228 176.094 -0.083 0.000 1.046 232 V CA -1.269 60.880 62.300 -0.250 0.000 0.945 232 V CB 0.999 32.475 31.823 -0.578 0.000 0.992 232 V HN 0.578 nan 8.190 nan 0.000 0.471 233 P HA 0.227 nan 4.420 nan 0.000 0.276 233 P C -0.002 177.290 177.300 -0.014 0.000 1.244 233 P CA -0.336 62.733 63.100 -0.051 0.000 0.801 233 P CB 1.275 32.836 31.700 -0.233 0.000 1.006 234 D N 0.654 121.085 120.400 0.052 0.000 2.149 234 D HA -0.188 4.536 4.640 0.140 0.000 0.198 234 D C 1.411 177.708 176.300 -0.006 0.000 0.990 234 D CA 1.594 55.621 54.000 0.046 0.000 0.839 234 D CB -0.519 40.333 40.800 0.086 0.000 0.948 234 D HN 0.539 nan 8.370 nan 0.000 0.460 235 D N 0.316 120.707 120.400 -0.015 0.000 2.178 235 D HA -0.106 4.618 4.640 0.140 0.000 0.202 235 D C 1.984 178.270 176.300 -0.023 0.000 0.974 235 D CA 0.475 54.462 54.000 -0.021 0.000 0.841 235 D CB -0.586 40.201 40.800 -0.022 0.000 0.953 235 D HN 0.152 nan 8.370 nan 0.000 0.478 236 V N 0.710 120.604 119.914 -0.033 0.000 2.591 236 V HA -0.092 4.112 4.120 0.140 0.000 0.249 236 V C 2.716 178.788 176.094 -0.037 0.000 1.053 236 V CA 0.709 62.998 62.300 -0.019 0.000 1.068 236 V CB -0.431 31.383 31.823 -0.015 0.000 0.689 236 V HN 0.180 nan 8.190 nan 0.000 0.462 237 L N -0.457 120.724 121.223 -0.068 0.000 2.131 237 L HA -0.138 4.287 4.340 0.140 0.000 0.210 237 L C 2.739 179.577 176.870 -0.053 0.000 1.092 237 L CA 1.478 56.269 54.840 -0.081 0.000 0.759 237 L CB -0.535 41.475 42.059 -0.083 0.000 0.903 237 L HN 0.252 nan 8.230 nan 0.000 0.435 238 R N -0.169 120.307 120.500 -0.040 0.000 2.115 238 R HA -0.071 4.353 4.340 0.140 0.000 0.226 238 R C 2.235 178.524 176.300 -0.018 0.000 1.100 238 R CA 0.927 57.007 56.100 -0.033 0.000 0.980 238 R CB -0.188 30.095 30.300 -0.028 0.000 0.875 238 R HN 0.355 nan 8.270 nan 0.000 0.445 239 L N 0.019 121.238 121.223 -0.007 0.000 2.109 239 L HA -0.110 4.314 4.340 0.140 0.000 0.207 239 L C 2.305 179.187 176.870 0.019 0.000 1.086 239 L CA 0.687 55.532 54.840 0.009 0.000 0.760 239 L CB -0.269 41.803 42.059 0.022 0.000 0.910 239 L HN -0.002 nan 8.230 nan 0.000 0.437 240 V N 0.272 120.200 119.914 0.022 0.000 2.343 240 V HA -0.322 3.882 4.120 0.140 0.000 0.247 240 V C 2.575 178.674 176.094 0.007 0.000 1.051 240 V CA 1.903 64.223 62.300 0.034 0.000 1.036 240 V CB -0.444 31.389 31.823 0.017 0.000 0.654 240 V HN 0.437 nan 8.190 nan 0.000 0.451 241 K N -0.285 120.107 120.400 -0.014 0.000 2.025 241 K HA -0.250 4.154 4.320 0.140 0.000 0.207 241 K C 2.306 178.899 176.600 -0.012 0.000 1.049 241 K CA 1.843 58.116 56.287 -0.022 0.000 0.933 241 K CB -0.180 32.297 32.500 -0.038 0.000 0.714 241 K HN 0.480 nan 8.250 nan 0.000 0.438 242 Q N -0.064 119.731 119.800 -0.009 0.000 2.096 242 Q HA -0.149 4.275 4.340 0.140 0.000 0.204 242 Q C 1.460 177.461 176.000 0.002 0.000 0.982 242 Q CA 2.227 58.028 55.803 -0.005 0.000 0.850 242 Q CB -0.013 28.723 28.738 -0.003 0.000 0.901 242 Q HN 0.526 nan 8.270 nan 0.000 0.422 243 T N -3.206 111.352 114.554 0.008 0.000 3.107 243 T HA 0.035 4.469 4.350 0.140 0.000 0.249 243 T C 0.279 174.988 174.700 0.014 0.000 1.096 243 T CA 0.511 62.618 62.100 0.012 0.000 1.012 243 T CB 0.235 69.113 68.868 0.017 0.000 0.977 243 T HN 0.336 nan 8.240 nan 0.000 0.527 244 D N 0.560 120.967 120.400 0.012 0.000 2.800 244 D HA -0.140 4.584 4.640 0.140 0.000 0.232 244 D C -0.040 176.273 176.300 0.022 0.000 1.137 244 D CA 0.379 54.387 54.000 0.013 0.000 0.718 244 D CB -1.531 39.278 40.800 0.015 0.000 1.084 244 D HN 0.511 nan 8.370 nan 0.000 0.432 245 S N -0.976 114.740 115.700 0.027 0.000 2.632 245 S HA 0.719 5.273 4.470 0.140 0.000 0.267 245 S C 0.043 174.667 174.600 0.040 0.000 1.193 245 S CA -0.557 57.666 58.200 0.039 0.000 1.003 245 S CB 1.286 64.524 63.200 0.064 0.000 1.073 245 S HN 0.349 nan 8.310 nan 0.000 0.553 246 L N 0.783 122.041 121.223 0.059 0.000 2.464 246 L HA 0.615 5.039 4.340 0.140 0.000 0.266 246 L C -1.697 175.226 176.870 0.089 0.000 0.965 246 L CA -0.363 54.502 54.840 0.043 0.000 0.833 246 L CB 1.756 43.821 42.059 0.010 0.000 1.296 246 L HN 0.363 nan 8.230 nan 0.000 0.405 247 V N 5.973 125.902 119.914 0.025 0.000 2.334 247 V HA 0.462 4.666 4.120 0.140 0.000 0.281 247 V C 0.014 176.086 176.094 -0.037 0.000 1.016 247 V CA -0.339 61.953 62.300 -0.013 0.000 0.832 247 V CB 1.357 33.079 31.823 -0.168 0.000 0.999 247 V HN 0.764 nan 8.190 nan 0.000 0.439 248 M N 4.900 124.489 119.600 -0.017 0.000 2.069 248 M HA 0.367 4.931 4.480 0.140 0.000 0.349 248 M C -0.398 175.889 176.300 -0.022 0.000 1.194 248 M CA -0.553 54.727 55.300 -0.033 0.000 1.081 248 M CB 1.387 33.973 32.600 -0.022 0.000 1.500 248 M HN 0.337 nan 8.290 nan 0.000 0.438 249 V N 3.911 123.816 119.914 -0.016 0.000 2.493 249 V HA -0.056 4.148 4.120 0.140 0.000 0.292 249 V C 0.684 176.780 176.094 0.003 0.000 1.016 249 V CA 0.066 62.392 62.300 0.044 0.000 1.097 249 V CB -0.273 31.639 31.823 0.148 0.000 0.947 249 V HN 0.751 nan 8.190 nan 0.000 0.479 250 N N 4.130 122.821 118.700 -0.015 0.000 2.514 250 N HA 0.186 5.010 4.740 0.140 0.000 0.277 250 N C 0.134 175.697 175.510 0.089 0.000 1.126 250 N CA -0.319 52.705 53.050 -0.044 0.000 0.978 250 N CB 0.959 39.477 38.487 0.052 0.000 1.106 250 N HN 0.418 nan 8.380 nan 0.000 0.461 251 F N 1.989 121.853 119.950 -0.143 0.000 2.765 251 F HA 0.126 4.741 4.527 0.146 0.000 0.302 251 F C 0.742 176.448 175.800 -0.156 0.000 1.111 251 F CA -0.880 56.989 58.000 -0.218 0.000 1.359 251 F CB -1.472 37.271 39.000 -0.429 0.000 1.097 251 F HN 0.495 nan 8.300 nan 0.000 0.577 252 Y N 2.259 122.489 120.300 -0.118 0.000 2.729 252 Y HA -0.144 4.491 4.550 0.141 0.000 0.331 252 Y C 1.469 177.239 175.900 -0.218 0.000 1.208 252 Y CA -0.530 57.424 58.100 -0.243 0.000 1.521 252 Y CB 0.403 38.554 38.460 -0.516 0.000 1.233 252 Y HN -0.043 nan 8.280 nan 0.000 0.539 253 N N 4.116 122.635 118.700 -0.301 0.000 2.037 253 N HA -0.268 4.556 4.740 0.140 0.000 0.196 253 N C 0.822 176.036 175.510 -0.494 0.000 1.034 253 N CA 2.196 55.039 53.050 -0.345 0.000 0.861 253 N CB -0.365 37.975 38.487 -0.246 0.000 1.039 253 N HN 0.692 nan 8.380 nan 0.000 0.427 254 N N -0.677 117.438 118.700 -0.975 0.000 2.520 254 N HA -0.092 4.732 4.740 0.140 0.000 0.185 254 N C 0.520 175.870 175.510 -0.268 0.000 1.068 254 N CA 0.607 53.249 53.050 -0.679 0.000 0.911 254 N CB -0.068 37.934 38.487 -0.808 0.000 0.961 254 N HN 0.382 nan 8.380 nan 0.000 0.446 255 Y N -0.620 119.437 120.300 -0.405 0.000 2.458 255 Y HA 0.288 4.922 4.550 0.139 0.000 0.254 255 Y C 1.569 177.309 175.900 -0.267 0.000 1.120 255 Y CA -0.686 57.269 58.100 -0.241 0.000 1.282 255 Y CB 0.269 38.627 38.460 -0.170 0.000 1.109 255 Y HN 0.002 nan 8.280 nan 0.000 0.526 256 I N -0.637 119.847 120.570 -0.143 0.000 2.522 256 I HA -0.081 4.173 4.170 0.140 0.000 0.240 256 I C 2.149 178.315 176.117 0.081 0.000 1.078 256 I CA 1.528 62.714 61.300 -0.191 0.000 1.422 256 I CB -1.194 36.699 38.000 -0.179 0.000 1.188 256 I HN 0.090 nan 8.210 nan 0.000 0.442 257 S N -1.172 114.511 115.700 -0.028 0.000 2.548 257 S HA -0.005 4.549 4.470 0.140 0.000 0.215 257 S C 1.289 175.861 174.600 -0.048 0.000 0.976 257 S CA 0.219 58.405 58.200 -0.024 0.000 0.908 257 S CB -0.399 62.768 63.200 -0.054 0.000 0.781 257 S HN 0.436 nan 8.310 nan 0.000 0.519 258 c N 0.897 119.458 118.600 -0.066 0.000 4.417 258 c HA -0.099 4.555 4.570 0.140 0.000 0.284 258 c C 0.514 174.558 174.090 -0.076 0.000 1.379 258 c CA 0.916 57.207 56.329 -0.063 0.000 1.918 258 c CB -2.782 39.693 42.510 -0.057 0.000 1.280 258 c HN 0.886 nan 8.230 nan 0.000 0.783 259 T N -1.655 112.833 114.554 -0.110 0.000 2.792 259 T HA 0.401 4.835 4.350 0.140 0.000 0.303 259 T C 0.715 175.333 174.700 -0.137 0.000 1.310 259 T CA 0.015 62.056 62.100 -0.097 0.000 1.007 259 T CB 0.775 69.606 68.868 -0.062 0.000 1.335 259 T HN 0.055 nan 8.240 nan 0.000 0.504 260 N N 1.031 119.672 118.700 -0.099 0.000 2.149 260 N HA -0.030 4.795 4.740 0.140 0.000 0.188 260 N C 0.521 175.984 175.510 -0.078 0.000 1.019 260 N CA 1.064 54.060 53.050 -0.090 0.000 0.857 260 N CB -0.153 38.314 38.487 -0.034 0.000 0.997 260 N HN 0.484 nan 8.380 nan 0.000 0.426 261 K N 0.560 120.923 120.400 -0.062 0.000 2.227 261 K HA 0.549 4.953 4.320 0.140 0.000 0.280 261 K C -1.221 175.342 176.600 -0.062 0.000 1.041 261 K CA -0.367 55.891 56.287 -0.049 0.000 0.905 261 K CB 0.943 33.423 32.500 -0.032 0.000 1.068 261 K HN 0.040 nan 8.250 nan 0.000 0.470 262 A N 3.322 126.106 122.820 -0.060 0.000 2.609 262 A HA 0.512 4.916 4.320 0.140 0.000 0.291 262 A C -1.764 175.784 177.584 -0.061 0.000 1.096 262 A CA -1.003 50.995 52.037 -0.065 0.000 0.684 262 A CB 1.430 20.376 19.000 -0.089 0.000 1.282 262 A HN 0.940 nan 8.150 nan 0.000 0.412 263 N N -0.796 117.865 118.700 -0.065 0.000 2.571 263 N HA 0.441 5.265 4.740 0.140 0.000 0.273 263 N C 0.285 175.734 175.510 -0.103 0.000 1.340 263 N CA -0.538 52.468 53.050 -0.074 0.000 0.789 263 N CB 0.909 39.362 38.487 -0.056 0.000 1.514 263 N HN 0.624 nan 8.380 nan 0.000 0.499 264 L N -0.298 120.849 121.223 -0.126 0.000 2.081 264 L HA -0.172 4.253 4.340 0.140 0.000 0.212 264 L C 2.012 178.804 176.870 -0.130 0.000 1.080 264 L CA 1.887 56.624 54.840 -0.172 0.000 0.754 264 L CB -0.442 41.515 42.059 -0.170 0.000 0.893 264 L HN 0.783 nan 8.230 nan 0.000 0.433 265 S N -0.835 114.813 115.700 -0.086 0.000 2.382 265 S HA -0.255 4.299 4.470 0.140 0.000 0.228 265 S C 1.877 176.457 174.600 -0.033 0.000 1.027 265 S CA 1.669 59.834 58.200 -0.059 0.000 0.991 265 S CB -0.164 63.010 63.200 -0.044 0.000 0.823 265 S HN 0.628 nan 8.310 nan 0.000 0.469 266 Q N -0.079 119.706 119.800 -0.024 0.000 2.167 266 Q HA -0.029 4.395 4.340 0.140 0.000 0.202 266 Q C 2.242 178.309 176.000 0.112 0.000 0.970 266 Q CA 1.451 57.271 55.803 0.029 0.000 0.855 266 Q CB -0.175 28.575 28.738 0.020 0.000 0.911 266 Q HN 0.441 nan 8.270 nan 0.000 0.438 267 V N 0.969 120.894 119.914 0.019 0.000 2.358 267 V HA -0.254 3.950 4.120 0.140 0.000 0.246 267 V C 2.256 178.398 176.094 0.079 0.000 1.047 267 V CA 1.785 64.097 62.300 0.021 0.000 1.035 267 V CB -0.893 30.808 31.823 -0.203 0.000 0.658 267 V HN 0.385 nan 8.190 nan 0.000 0.452 268 A N -0.191 122.630 122.820 0.002 0.000 2.019 268 A HA -0.244 4.161 4.320 0.140 0.000 0.219 268 A C 1.926 179.557 177.584 0.078 0.000 1.164 268 A CA 1.924 53.961 52.037 -0.001 0.000 0.644 268 A CB -0.538 18.421 19.000 -0.069 0.000 0.805 268 A HN 0.551 nan 8.150 nan 0.000 0.449 269 D N -0.964 119.480 120.400 0.074 0.000 2.144 269 D HA -0.104 4.620 4.640 0.140 0.000 0.200 269 D C 1.641 177.968 176.300 0.044 0.000 0.978 269 D CA 1.443 55.469 54.000 0.044 0.000 0.833 269 D CB -0.427 40.360 40.800 -0.022 0.000 0.961 269 D HN 0.667 nan 8.370 nan 0.000 0.470 270 H N 0.081 119.184 119.070 0.056 0.000 2.326 270 H HA 0.060 4.701 4.556 0.140 0.000 0.301 270 H C 2.212 177.620 175.328 0.133 0.000 1.081 270 H CA 0.765 56.859 56.048 0.076 0.000 1.334 270 H CB -0.206 29.585 29.762 0.049 0.000 1.385 270 H HN 0.034 nan 8.280 nan 0.000 0.504 271 L N 0.090 121.469 121.223 0.261 0.000 2.042 271 L HA -0.212 4.212 4.340 0.140 0.000 0.210 271 L C 2.013 179.132 176.870 0.416 0.000 1.076 271 L CA 1.251 56.258 54.840 0.280 0.000 0.749 271 L CB -0.267 41.886 42.059 0.157 0.000 0.893 271 L HN 0.292 nan 8.230 nan 0.000 0.432 272 D N -1.071 119.559 120.400 0.383 0.000 2.104 272 D HA -0.241 4.483 4.640 0.140 0.000 0.194 272 D C 2.033 178.417 176.300 0.140 0.000 0.994 272 D CA 1.516 55.706 54.000 0.316 0.000 0.830 272 D CB -0.134 40.806 40.800 0.234 0.000 0.959 272 D HN 0.381 nan 8.370 nan 0.000 0.452 273 H N 0.212 119.305 119.070 0.039 0.000 2.321 273 H HA -0.017 4.623 4.556 0.139 0.000 0.300 273 H C 2.195 177.511 175.328 -0.021 0.000 1.087 273 H CA 1.443 57.478 56.048 -0.022 0.000 1.319 273 H CB -0.322 29.394 29.762 -0.076 0.000 1.379 273 H HN 0.084 nan 8.280 nan 0.000 0.501 274 I N 0.256 120.853 120.570 0.045 0.000 2.208 274 I HA -0.273 3.981 4.170 0.140 0.000 0.245 274 I C 2.599 178.660 176.117 -0.093 0.000 1.097 274 I CA 1.606 62.889 61.300 -0.028 0.000 1.363 274 I CB -0.321 37.700 38.000 0.034 0.000 1.051 274 I HN 0.280 nan 8.210 nan 0.000 0.413 275 K N 0.807 121.169 120.400 -0.064 0.000 2.057 275 K HA -0.211 4.194 4.320 0.140 0.000 0.207 275 K C 2.055 178.527 176.600 -0.213 0.000 1.049 275 K CA 1.402 57.581 56.287 -0.180 0.000 0.931 275 K CB 0.105 32.383 32.500 -0.370 0.000 0.714 275 K HN 0.182 nan 8.250 nan 0.000 0.440 276 E N 0.325 120.395 120.200 -0.216 0.000 2.031 276 E HA -0.146 4.289 4.350 0.140 0.000 0.193 276 E C 2.173 178.633 176.600 -0.233 0.000 0.994 276 E CA 1.324 57.588 56.400 -0.226 0.000 0.800 276 E CB -0.411 29.149 29.700 -0.233 0.000 0.752 276 E HN 0.177 nan 8.360 nan 0.000 0.447 277 V N 0.970 120.696 119.914 -0.313 0.000 2.446 277 V HA -0.025 4.180 4.120 0.140 0.000 0.244 277 V C 2.202 178.202 176.094 -0.157 0.000 1.039 277 V CA 1.639 63.791 62.300 -0.246 0.000 1.045 277 V CB -0.603 31.034 31.823 -0.311 0.000 0.681 277 V HN 0.247 nan 8.190 nan 0.000 0.459 278 A N -0.971 121.762 122.820 -0.146 0.000 2.195 278 A HA 0.541 4.946 4.320 0.140 0.000 0.210 278 A C 1.247 178.777 177.584 -0.089 0.000 1.165 278 A CA 0.930 52.907 52.037 -0.099 0.000 0.806 278 A CB -0.225 18.723 19.000 -0.088 0.000 0.847 278 A HN 1.192 nan 8.150 nan 0.000 0.482 279 G N -2.669 106.063 108.800 -0.115 0.000 2.629 279 G HA2 0.294 4.338 3.960 0.140 0.000 0.686 279 G HA3 0.294 4.338 3.960 0.140 0.000 0.686 279 G C 0.656 175.481 174.900 -0.124 0.000 1.232 279 G CA -0.235 44.797 45.100 -0.113 0.000 0.803 279 G HN 1.250 nan 8.290 nan 0.000 0.638 280 A N 0.428 123.157 122.820 -0.150 0.000 2.015 280 A HA 0.056 4.460 4.320 0.140 0.000 0.219 280 A C 2.246 179.793 177.584 -0.062 0.000 1.163 280 A CA 2.030 53.966 52.037 -0.169 0.000 0.646 280 A CB -0.317 18.555 19.000 -0.213 0.000 0.806 280 A HN 1.306 nan 8.150 nan 0.000 0.448 281 R N -0.804 119.672 120.500 -0.040 0.000 2.319 281 R HA 0.377 4.802 4.340 0.140 0.000 0.204 281 R C 0.983 177.285 176.300 0.003 0.000 0.954 281 R CA 0.776 56.876 56.100 -0.002 0.000 1.066 281 R CB -0.238 30.064 30.300 0.004 0.000 0.991 281 R HN 0.281 nan 8.270 nan 0.000 0.486 282 A N 0.935 123.747 122.820 -0.014 0.000 2.503 282 A HA 0.247 4.651 4.320 0.140 0.000 0.263 282 A C 0.129 177.704 177.584 -0.015 0.000 1.258 282 A CA -0.316 51.714 52.037 -0.012 0.000 0.936 282 A CB 0.712 19.695 19.000 -0.028 0.000 1.070 282 A HN 0.150 nan 8.150 nan 0.000 0.522 283 V N -0.421 119.492 119.914 -0.002 0.000 2.581 283 V HA 0.862 5.066 4.120 0.140 0.000 0.303 283 V C 0.195 176.239 176.094 -0.082 0.000 1.041 283 V CA 0.495 62.786 62.300 -0.015 0.000 0.907 283 V CB 1.549 33.428 31.823 0.092 0.000 0.994 283 V HN 0.647 nan 8.190 nan 0.000 0.442 284 G N 4.324 112.995 108.800 -0.214 0.000 2.619 284 G HA2 0.617 4.661 3.960 0.140 0.000 0.305 284 G HA3 0.617 4.661 3.960 0.140 0.000 0.305 284 G C -1.915 172.671 174.900 -0.523 0.000 1.330 284 G CA -0.686 44.225 45.100 -0.315 0.000 0.789 284 G HN 0.588 nan 8.290 nan 0.000 0.487 285 F N -0.295 119.727 119.950 0.120 0.000 2.520 285 F HA 0.664 5.275 4.527 0.139 0.000 0.322 285 F C 0.677 176.483 175.800 0.010 0.000 1.103 285 F CA -0.403 57.663 58.000 0.110 0.000 0.926 285 F CB 3.014 42.170 39.000 0.259 0.000 1.154 285 F HN 0.699 nan 8.300 nan 0.000 0.453 286 G N 0.777 109.604 108.800 0.045 0.000 4.079 286 G HA2 0.366 4.410 3.960 0.140 0.000 0.271 286 G HA3 0.366 4.410 3.960 0.140 0.000 0.271 286 G C 0.833 175.586 174.900 -0.244 0.000 1.144 286 G CA -0.067 45.031 45.100 -0.004 0.000 0.700 286 G HN 0.982 nan 8.290 nan 0.000 0.500 287 G N 0.902 109.328 108.800 -0.623 0.000 2.507 287 G HA2 -0.152 3.892 3.960 0.140 0.000 0.221 287 G HA3 -0.152 3.892 3.960 0.140 0.000 0.221 287 G C 0.948 175.436 174.900 -0.686 0.000 1.119 287 G CA 1.333 45.646 45.100 -1.312 0.000 0.751 287 G HN 0.788 nan 8.290 nan 0.000 0.574 288 D N -2.428 117.823 120.400 -0.248 0.000 3.017 288 D HA -0.155 4.569 4.640 0.140 0.000 0.220 288 D C -0.114 176.182 176.300 -0.008 0.000 1.141 288 D CA 0.165 54.140 54.000 -0.041 0.000 0.848 288 D CB -1.773 39.031 40.800 0.007 0.000 1.102 288 D HN 0.162 nan 8.370 nan 0.000 0.427 289 F N 0.992 120.994 119.950 0.086 0.000 2.563 289 F HA 0.174 4.784 4.527 0.140 0.000 0.363 289 F C 1.877 177.845 175.800 0.279 0.000 1.123 289 F CA 0.552 58.676 58.000 0.207 0.000 1.307 289 F CB 0.377 39.492 39.000 0.191 0.000 1.115 289 F HN -0.039 nan 8.300 nan 0.000 0.592 290 D N 1.260 122.065 120.400 0.674 0.000 3.046 290 D HA -0.177 4.547 4.640 0.140 0.000 0.210 290 D C 1.233 177.682 176.300 0.249 0.000 1.124 290 D CA 1.361 55.555 54.000 0.323 0.000 0.986 290 D CB -1.192 39.768 40.800 0.267 0.000 1.118 290 D HN 0.826 nan 8.370 nan 0.000 0.416 291 G N -0.532 108.391 108.800 0.205 0.000 3.104 291 G HA2 0.406 4.450 3.960 0.140 0.000 0.237 291 G HA3 0.406 4.450 3.960 0.140 0.000 0.237 291 G C 0.465 175.349 174.900 -0.026 0.000 1.035 291 G CA 0.615 45.760 45.100 0.075 0.000 0.844 291 G HN 0.442 nan 8.290 nan 0.000 0.531 292 V N -2.698 117.223 119.914 0.012 0.000 2.914 292 V HA 0.718 4.922 4.120 0.140 0.000 0.314 292 V C -1.917 174.215 176.094 0.063 0.000 1.084 292 V CA -1.993 60.203 62.300 -0.173 0.000 0.963 292 V CB 2.310 33.908 31.823 -0.374 0.000 1.025 292 V HN -0.065 nan 8.190 nan 0.000 0.432 293 P HA 0.193 nan 4.420 nan 0.000 0.235 293 P C 0.181 177.616 177.300 0.226 0.000 1.177 293 P CA 0.312 63.503 63.100 0.152 0.000 0.785 293 P CB 0.533 32.309 31.700 0.126 0.000 0.885 294 R N 0.360 121.030 120.500 0.284 0.000 2.514 294 R HA 0.481 4.905 4.340 0.140 0.000 0.296 294 R C -0.723 175.692 176.300 0.192 0.000 1.012 294 R CA -0.699 55.538 56.100 0.229 0.000 0.897 294 R CB 2.691 33.092 30.300 0.168 0.000 1.184 294 R HN -0.140 nan 8.270 nan 0.000 0.440 295 V N 0.583 120.557 119.914 0.100 0.000 2.815 295 V HA 0.697 4.901 4.120 0.140 0.000 0.314 295 V C -2.592 173.505 176.094 0.004 0.000 1.064 295 V CA -3.096 59.221 62.300 0.028 0.000 0.952 295 V CB 1.885 33.699 31.823 -0.016 0.000 1.020 295 V HN 0.509 nan 8.190 nan 0.000 0.439 296 P HA 0.198 nan 4.420 nan 0.000 0.269 296 P C -0.520 176.748 177.300 -0.054 0.000 1.215 296 P CA -0.033 63.025 63.100 -0.069 0.000 0.780 296 P CB 0.261 31.879 31.700 -0.136 0.000 0.898 297 E N 0.902 121.072 120.200 -0.049 0.000 2.366 297 E HA 0.301 4.735 4.350 0.140 0.000 0.266 297 E C 1.227 177.791 176.600 -0.060 0.000 1.015 297 E CA 0.856 57.233 56.400 -0.038 0.000 0.906 297 E CB -0.318 29.362 29.700 -0.032 0.000 0.979 297 E HN 0.755 nan 8.360 nan 0.000 0.443 298 G N 3.052 111.820 108.800 -0.053 0.000 2.213 298 G HA2 -0.281 3.763 3.960 0.140 0.000 0.236 298 G HA3 -0.281 3.763 3.960 0.140 0.000 0.236 298 G C 0.379 175.221 174.900 -0.097 0.000 0.991 298 G CA -0.173 44.884 45.100 -0.072 0.000 0.629 298 G HN 0.478 nan 8.290 nan 0.000 0.517 299 L N 0.519 121.688 121.223 -0.090 0.000 3.059 299 L HA 0.403 4.827 4.340 0.140 0.000 0.298 299 L C 1.373 178.285 176.870 0.070 0.000 1.304 299 L CA -0.433 54.367 54.840 -0.066 0.000 0.855 299 L CB 0.989 42.915 42.059 -0.222 0.000 1.266 299 L HN 0.033 nan 8.230 nan 0.000 0.572 300 E N 0.994 121.201 120.200 0.010 0.000 2.110 300 E HA -0.141 4.294 4.350 0.140 0.000 0.193 300 E C 0.112 176.687 176.600 -0.043 0.000 0.988 300 E CA 1.326 57.738 56.400 0.020 0.000 0.804 300 E CB 0.086 29.796 29.700 0.017 0.000 0.745 300 E HN 0.720 nan 8.360 nan 0.000 0.458 301 D N -3.357 116.917 120.400 -0.210 0.000 2.825 301 D HA 0.043 4.767 4.640 0.140 0.000 0.327 301 D C 0.658 176.416 176.300 -0.903 0.000 1.277 301 D CA -0.122 53.535 54.000 -0.572 0.000 0.950 301 D CB 0.533 41.213 40.800 -0.200 0.000 1.438 301 D HN -0.145 nan 8.370 nan 0.000 0.526 302 V N -1.405 118.023 119.914 -0.810 0.000 3.241 302 V HA -0.027 4.177 4.120 0.140 0.000 0.269 302 V C 1.378 177.478 176.094 0.010 0.000 1.151 302 V CA 1.804 63.883 62.300 -0.368 0.000 1.158 302 V CB -1.269 30.522 31.823 -0.053 0.000 0.764 302 V HN 0.630 nan 8.190 nan 0.000 0.508 303 S N -0.868 114.798 115.700 -0.056 0.000 2.558 303 S HA 0.140 4.695 4.470 0.140 0.000 0.217 303 S C 1.536 176.172 174.600 0.060 0.000 0.975 303 S CA -0.181 58.050 58.200 0.052 0.000 0.912 303 S CB -0.199 63.012 63.200 0.019 0.000 0.776 303 S HN 0.550 nan 8.310 nan 0.000 0.526 304 K N 0.769 121.144 120.400 -0.042 0.000 2.426 304 K HA 0.194 4.598 4.320 0.140 0.000 0.193 304 K C 0.792 177.342 176.600 -0.084 0.000 1.028 304 K CA 0.196 56.441 56.287 -0.071 0.000 1.047 304 K CB -0.622 31.807 32.500 -0.118 0.000 0.821 304 K HN 0.523 nan 8.250 nan 0.000 0.513 305 Y N 1.394 121.690 120.300 -0.006 0.000 2.139 305 Y HA -0.193 4.441 4.550 0.139 0.000 0.282 305 Y C -0.625 175.176 175.900 -0.164 0.000 1.179 305 Y CA 1.501 59.539 58.100 -0.102 0.000 1.161 305 Y CB -1.657 36.738 38.460 -0.107 0.000 0.970 305 Y HN 0.152 nan 8.280 nan 0.000 0.511 306 P HA -0.142 nan 4.420 nan 0.000 0.218 306 P C 0.947 178.181 177.300 -0.110 0.000 1.148 306 P CA 2.000 65.034 63.100 -0.111 0.000 0.822 306 P CB 0.041 31.647 31.700 -0.157 0.000 0.784 307 D N -1.224 119.124 120.400 -0.088 0.000 2.183 307 D HA -0.088 4.636 4.640 0.140 0.000 0.203 307 D C 1.806 178.029 176.300 -0.128 0.000 0.969 307 D CA 0.772 54.717 54.000 -0.093 0.000 0.842 307 D CB -0.553 40.197 40.800 -0.082 0.000 0.957 307 D HN 0.093 nan 8.370 nan 0.000 0.484 308 L N 0.845 121.970 121.223 -0.163 0.000 2.109 308 L HA -0.071 4.354 4.340 0.140 0.000 0.207 308 L C 1.907 178.668 176.870 -0.182 0.000 1.086 308 L CA 1.117 55.840 54.840 -0.195 0.000 0.760 308 L CB -0.311 41.594 42.059 -0.257 0.000 0.910 308 L HN -0.098 nan 8.230 nan 0.000 0.437 309 I N 0.063 120.536 120.570 -0.161 0.000 2.315 309 I HA -0.184 4.070 4.170 0.140 0.000 0.248 309 I C 2.641 178.662 176.117 -0.160 0.000 1.117 309 I CA 1.288 62.499 61.300 -0.148 0.000 1.404 309 I CB -1.813 36.117 38.000 -0.117 0.000 1.071 309 I HN 0.337 nan 8.210 nan 0.000 0.419 310 A N 0.637 123.378 122.820 -0.132 0.000 1.902 310 A HA -0.253 4.152 4.320 0.140 0.000 0.217 310 A C 2.291 179.755 177.584 -0.200 0.000 1.181 310 A CA 2.014 53.996 52.037 -0.091 0.000 0.623 310 A CB -0.571 18.414 19.000 -0.025 0.000 0.818 310 A HN 0.401 nan 8.150 nan 0.000 0.443 311 E N 0.343 120.425 120.200 -0.197 0.000 2.077 311 E HA -0.129 4.305 4.350 0.140 0.000 0.193 311 E C 1.820 178.242 176.600 -0.297 0.000 0.989 311 E CA 1.330 57.596 56.400 -0.224 0.000 0.800 311 E CB -0.426 29.172 29.700 -0.171 0.000 0.746 311 E HN 0.605 nan 8.360 nan 0.000 0.452 312 L N -0.074 120.926 121.223 -0.372 0.000 2.056 312 L HA -0.141 4.283 4.340 0.140 0.000 0.207 312 L C 2.565 179.253 176.870 -0.304 0.000 1.078 312 L CA 0.909 55.399 54.840 -0.583 0.000 0.749 312 L CB -0.496 40.948 42.059 -1.026 0.000 0.901 312 L HN 0.211 nan 8.230 nan 0.000 0.433 313 L N -0.645 120.408 121.223 -0.282 0.000 2.046 313 L HA -0.189 4.236 4.340 0.140 0.000 0.208 313 L C 2.923 179.410 176.870 -0.639 0.000 1.077 313 L CA 0.898 55.590 54.840 -0.247 0.000 0.747 313 L CB -0.584 41.400 42.059 -0.125 0.000 0.896 313 L HN 0.265 nan 8.230 nan 0.000 0.432 314 R N 1.200 121.055 120.500 -1.076 0.000 2.105 314 R HA -0.145 4.279 4.340 0.140 0.000 0.239 314 R C 1.961 178.043 176.300 -0.363 0.000 1.135 314 R CA 1.543 56.985 56.100 -1.096 0.000 0.967 314 R CB -0.258 29.656 30.300 -0.643 0.000 0.861 314 R HN 0.348 nan 8.270 nan 0.000 0.442 315 R N 0.459 120.847 120.500 -0.186 0.000 2.328 315 R HA -0.000 4.424 4.340 0.140 0.000 0.206 315 R C 0.269 176.644 176.300 0.125 0.000 0.990 315 R CA 0.377 56.488 56.100 0.018 0.000 1.085 315 R CB -0.285 30.076 30.300 0.101 0.000 0.998 315 R HN 0.223 nan 8.270 nan 0.000 0.484 316 N N -0.928 117.819 118.700 0.078 0.000 2.869 316 N HA -0.149 4.675 4.740 0.140 0.000 0.249 316 N C -1.505 174.123 175.510 0.197 0.000 1.104 316 N CA 0.402 53.528 53.050 0.125 0.000 0.760 316 N CB -1.122 37.416 38.487 0.085 0.000 1.108 316 N HN 0.210 nan 8.380 nan 0.000 0.555 317 W N 1.409 122.691 121.300 -0.029 0.000 2.238 317 W HA 0.315 5.057 4.660 0.137 0.000 0.321 317 W C 1.436 177.967 176.519 0.020 0.000 1.293 317 W CA 0.371 57.715 57.345 -0.003 0.000 1.204 317 W CB 0.198 29.658 29.460 -0.000 0.000 1.167 317 W HN 0.167 nan 8.180 nan 0.000 0.553 318 T N -1.090 113.581 114.554 0.195 0.000 2.726 318 T HA 0.062 4.496 4.350 0.140 0.000 0.294 318 T C 1.079 175.886 174.700 0.178 0.000 1.013 318 T CA -0.248 61.944 62.100 0.152 0.000 0.996 318 T CB 1.047 69.966 68.868 0.084 0.000 1.016 318 T HN 0.633 nan 8.240 nan 0.000 0.529 319 E N 0.389 120.673 120.200 0.140 0.000 2.077 319 E HA -0.119 4.315 4.350 0.140 0.000 0.193 319 E C 2.336 179.012 176.600 0.126 0.000 0.989 319 E CA 1.092 57.567 56.400 0.126 0.000 0.800 319 E CB -0.629 29.130 29.700 0.098 0.000 0.746 319 E HN 0.795 nan 8.360 nan 0.000 0.452 320 A N 0.902 123.786 122.820 0.107 0.000 1.933 320 A HA -0.226 4.178 4.320 0.140 0.000 0.218 320 A C 1.919 179.576 177.584 0.121 0.000 1.175 320 A CA 1.676 53.771 52.037 0.097 0.000 0.628 320 A CB -0.472 18.569 19.000 0.067 0.000 0.814 320 A HN 0.328 nan 8.150 nan 0.000 0.444 321 E N -0.343 119.941 120.200 0.140 0.000 2.072 321 E HA -0.130 4.304 4.350 0.140 0.000 0.191 321 E C 2.114 178.938 176.600 0.373 0.000 0.985 321 E CA 1.554 58.066 56.400 0.188 0.000 0.801 321 E CB -0.313 29.446 29.700 0.098 0.000 0.750 321 E HN 0.641 nan 8.360 nan 0.000 0.452 322 V N -0.533 119.606 119.914 0.375 0.000 2.548 322 V HA -0.144 4.060 4.120 0.140 0.000 0.249 322 V C 1.826 178.065 176.094 0.242 0.000 1.055 322 V CA 1.407 63.900 62.300 0.322 0.000 1.065 322 V CB -0.367 31.574 31.823 0.196 0.000 0.681 322 V HN 0.048 nan 8.190 nan 0.000 0.462 323 K N 1.234 121.748 120.400 0.190 0.000 2.148 323 K HA 0.044 4.448 4.320 0.140 0.000 0.204 323 K C 2.258 178.966 176.600 0.180 0.000 1.050 323 K CA 1.396 57.781 56.287 0.163 0.000 0.942 323 K CB -0.660 31.918 32.500 0.129 0.000 0.724 323 K HN 0.628 nan 8.250 nan 0.000 0.446 324 G N 1.092 109.998 108.800 0.178 0.000 2.404 324 G HA2 -0.243 3.801 3.960 0.140 0.000 0.215 324 G HA3 -0.243 3.801 3.960 0.140 0.000 0.215 324 G C 1.621 176.623 174.900 0.170 0.000 1.174 324 G CA 0.845 46.039 45.100 0.156 0.000 0.780 324 G HN 0.336 nan 8.290 nan 0.000 0.537 325 A N 0.479 123.426 122.820 0.211 0.000 1.902 325 A HA 0.082 4.486 4.320 0.140 0.000 0.217 325 A C 2.457 180.182 177.584 0.236 0.000 1.181 325 A CA 1.315 53.429 52.037 0.128 0.000 0.623 325 A CB -0.438 18.634 19.000 0.119 0.000 0.818 325 A HN 0.354 nan 8.150 nan 0.000 0.443 326 L N -1.813 119.632 121.223 0.370 0.000 1.976 326 L HA -0.142 4.282 4.340 0.140 0.000 0.209 326 L C 2.710 179.765 176.870 0.308 0.000 1.071 326 L CA 1.726 56.798 54.840 0.386 0.000 0.746 326 L CB -0.247 41.952 42.059 0.233 0.000 0.890 326 L HN 0.490 nan 8.230 nan 0.000 0.432 327 A N -2.412 120.570 122.820 0.270 0.000 1.817 327 A HA 0.023 4.428 4.320 0.140 0.000 0.204 327 A C 1.644 179.372 177.584 0.240 0.000 1.741 327 A CA 0.066 52.285 52.037 0.303 0.000 1.196 327 A CB -0.158 19.106 19.000 0.440 0.000 1.211 327 A HN 0.218 nan 8.150 nan 0.000 0.450 328 D N 1.474 121.997 120.400 0.205 0.000 2.182 328 D HA -0.153 4.571 4.640 0.140 0.000 0.201 328 D C 1.242 177.623 176.300 0.134 0.000 0.986 328 D CA 1.303 55.399 54.000 0.159 0.000 0.847 328 D CB -0.189 40.694 40.800 0.138 0.000 0.942 328 D HN 0.393 nan 8.370 nan 0.000 0.467 329 N N 0.623 119.399 118.700 0.127 0.000 2.171 329 N HA -0.084 4.740 4.740 0.140 0.000 0.184 329 N C 1.886 177.461 175.510 0.107 0.000 1.021 329 N CA 0.111 53.220 53.050 0.098 0.000 0.854 329 N CB -0.472 38.059 38.487 0.074 0.000 0.994 329 N HN 0.175 nan 8.380 nan 0.000 0.426 330 L N 1.356 122.657 121.223 0.131 0.000 2.046 330 L HA -0.061 4.364 4.340 0.140 0.000 0.208 330 L C 1.868 178.863 176.870 0.208 0.000 1.077 330 L CA 1.325 56.253 54.840 0.147 0.000 0.747 330 L CB -0.877 41.299 42.059 0.194 0.000 0.896 330 L HN 0.138 nan 8.230 nan 0.000 0.432 331 L N -0.314 121.031 121.223 0.205 0.000 2.083 331 L HA -0.235 4.189 4.340 0.140 0.000 0.209 331 L C 2.892 179.866 176.870 0.175 0.000 1.083 331 L CA 1.358 56.319 54.840 0.201 0.000 0.752 331 L CB -0.533 41.603 42.059 0.128 0.000 0.899 331 L HN 0.338 nan 8.230 nan 0.000 0.433 332 R N 0.023 120.604 120.500 0.135 0.000 2.070 332 R HA -0.143 4.281 4.340 0.140 0.000 0.233 332 R C 2.225 178.599 176.300 0.122 0.000 1.137 332 R CA 1.702 57.866 56.100 0.106 0.000 0.945 332 R CB -0.229 30.120 30.300 0.081 0.000 0.845 332 R HN 0.147 nan 8.270 nan 0.000 0.430 333 V N 1.156 121.146 119.914 0.127 0.000 2.343 333 V HA -0.246 3.958 4.120 0.140 0.000 0.247 333 V C 2.252 178.469 176.094 0.206 0.000 1.051 333 V CA 1.686 64.056 62.300 0.118 0.000 1.036 333 V CB -0.780 31.082 31.823 0.065 0.000 0.654 333 V HN 0.298 nan 8.190 nan 0.000 0.451 334 F N 1.376 121.370 119.950 0.073 0.000 2.069 334 F HA -0.161 4.458 4.527 0.152 0.000 0.298 334 F C 2.476 178.316 175.800 0.066 0.000 1.113 334 F CA 1.923 59.979 58.000 0.093 0.000 1.214 334 F CB -0.755 38.318 39.000 0.122 0.000 0.978 334 F HN 0.297 nan 8.300 nan 0.000 0.474 335 E N -0.191 120.133 120.200 0.207 0.000 2.118 335 E HA -0.224 4.210 4.350 0.140 0.000 0.195 335 E C 2.301 178.949 176.600 0.080 0.000 0.992 335 E CA 1.211 57.648 56.400 0.062 0.000 0.804 335 E CB -0.359 29.364 29.700 0.039 0.000 0.741 335 E HN 0.412 nan 8.360 nan 0.000 0.458 336 A N 0.809 123.693 122.820 0.106 0.000 1.898 336 A HA -0.113 4.292 4.320 0.140 0.000 0.216 336 A C 2.482 180.121 177.584 0.092 0.000 1.181 336 A CA 0.957 53.042 52.037 0.081 0.000 0.620 336 A CB -0.521 18.523 19.000 0.072 0.000 0.819 336 A HN 0.120 nan 8.150 nan 0.000 0.442 337 V N 0.203 120.204 119.914 0.145 0.000 2.407 337 V HA -0.256 3.949 4.120 0.140 0.000 0.248 337 V C 2.398 178.579 176.094 0.144 0.000 1.055 337 V CA 2.300 64.691 62.300 0.153 0.000 1.049 337 V CB -0.739 31.217 31.823 0.222 0.000 0.662 337 V HN 0.649 nan 8.190 nan 0.000 0.455 338 E N -0.696 119.594 120.200 0.148 0.000 2.106 338 E HA -0.209 4.225 4.350 0.140 0.000 0.192 338 E C 2.324 178.949 176.600 0.042 0.000 0.984 338 E CA 0.920 57.367 56.400 0.077 0.000 0.806 338 E CB -0.116 29.575 29.700 -0.016 0.000 0.750 338 E HN 0.505 nan 8.360 nan 0.000 0.458 339 Q N -0.210 119.612 119.800 0.037 0.000 2.297 339 Q HA -0.004 4.420 4.340 0.140 0.000 0.204 339 Q C 1.882 177.895 176.000 0.022 0.000 0.962 339 Q CA 0.994 56.811 55.803 0.023 0.000 0.879 339 Q CB 0.075 28.825 28.738 0.020 0.000 0.947 339 Q HN 0.225 nan 8.270 nan 0.000 0.462 340 A N 1.047 123.886 122.820 0.031 0.000 2.169 340 A HA 0.029 4.433 4.320 0.140 0.000 0.212 340 A C 1.272 178.861 177.584 0.010 0.000 1.153 340 A CA 0.435 52.484 52.037 0.020 0.000 0.756 340 A CB -0.143 18.871 19.000 0.024 0.000 0.813 340 A HN 0.333 nan 8.150 nan 0.000 0.471 341 S N -0.288 115.420 115.700 0.014 0.000 2.593 341 S HA 0.293 4.847 4.470 0.140 0.000 0.269 341 S C -0.274 174.318 174.600 -0.012 0.000 1.334 341 S CA -0.313 57.884 58.200 -0.006 0.000 1.015 341 S CB 0.619 63.821 63.200 0.002 0.000 0.912 341 S HN 0.468 nan 8.310 nan 0.000 0.541 342 N N 1.449 120.133 118.700 -0.028 0.000 2.558 342 N HA 0.250 5.074 4.740 0.140 0.000 0.285 342 N C 0.353 175.846 175.510 -0.029 0.000 1.112 342 N CA -0.648 52.389 53.050 -0.022 0.000 0.857 342 N CB 0.606 39.080 38.487 -0.022 0.000 1.376 342 N HN 0.447 nan 8.380 nan 0.000 0.526 343 L N 1.966 123.178 121.223 -0.017 0.000 2.217 343 L HA -0.013 4.411 4.340 0.140 0.000 0.211 343 L C 1.839 178.701 176.870 -0.012 0.000 1.107 343 L CA 1.490 56.322 54.840 -0.013 0.000 0.783 343 L CB -1.128 40.934 42.059 0.003 0.000 0.919 343 L HN 0.631 nan 8.230 nan 0.000 0.442 344 T N -1.548 113.000 114.554 -0.011 0.000 3.054 344 T HA -0.070 4.364 4.350 0.140 0.000 0.259 344 T C 1.079 175.771 174.700 -0.013 0.000 1.092 344 T CA 0.054 62.149 62.100 -0.009 0.000 1.121 344 T CB 0.062 68.927 68.868 -0.006 0.000 0.912 344 T HN 0.272 nan 8.240 nan 0.000 0.489 345 Q N 1.509 121.298 119.800 -0.019 0.000 2.300 345 Q HA 0.395 4.819 4.340 0.140 0.000 0.280 345 Q C -0.219 175.767 176.000 -0.024 0.000 1.033 345 Q CA -0.585 55.205 55.803 -0.022 0.000 0.903 345 Q CB 0.469 29.190 28.738 -0.028 0.000 1.195 345 Q HN 0.406 nan 8.270 nan 0.000 0.386 346 A N 6.138 128.946 122.820 -0.020 0.000 2.520 346 A HA 0.281 4.685 4.320 0.140 0.000 0.245 346 A C -2.183 175.385 177.584 -0.026 0.000 1.072 346 A CA -1.067 50.958 52.037 -0.019 0.000 0.761 346 A CB -0.189 18.802 19.000 -0.014 0.000 1.004 346 A HN 0.601 nan 8.150 nan 0.000 0.499 347 P HA 0.099 nan 4.420 nan 0.000 0.269 347 P C -0.266 177.016 177.300 -0.031 0.000 1.209 347 P CA -0.073 63.005 63.100 -0.035 0.000 0.776 347 P CB 0.461 32.144 31.700 -0.027 0.000 0.876 348 E N 2.354 122.529 120.200 -0.042 0.000 2.366 348 E HA -0.040 4.394 4.350 0.140 0.000 0.266 348 E C 0.736 177.331 176.600 -0.009 0.000 1.015 348 E CA 0.495 56.874 56.400 -0.035 0.000 0.906 348 E CB 0.368 30.026 29.700 -0.069 0.000 0.979 348 E HN 0.593 nan 8.360 nan 0.000 0.443 349 E N 1.744 121.948 120.200 0.007 0.000 2.715 349 E HA 0.065 4.499 4.350 0.140 0.000 0.224 349 E C -0.020 176.599 176.600 0.032 0.000 0.962 349 E CA -0.231 56.179 56.400 0.017 0.000 1.145 349 E CB 0.306 30.007 29.700 0.000 0.000 1.083 349 E HN 0.317 nan 8.360 nan 0.000 0.506 350 E N 3.790 124.023 120.200 0.055 0.000 2.070 350 E HA 0.148 4.583 4.350 0.140 0.000 0.282 350 E C -1.916 174.768 176.600 0.141 0.000 1.104 350 E CA -2.401 54.044 56.400 0.073 0.000 0.876 350 E CB 0.678 30.422 29.700 0.074 0.000 1.055 350 E HN 0.111 nan 8.360 nan 0.000 0.401 351 P HA -0.027 nan 4.420 nan 0.000 0.271 351 P C 0.195 177.453 177.300 -0.070 0.000 1.233 351 P CA -0.172 62.944 63.100 0.027 0.000 0.789 351 P CB 0.866 32.537 31.700 -0.049 0.000 0.951 352 I N 1.460 121.713 120.570 -0.527 0.000 2.692 352 I HA 0.112 4.366 4.170 0.140 0.000 0.284 352 I C -2.095 173.918 176.117 -0.172 0.000 1.159 352 I CA -2.297 58.589 61.300 -0.690 0.000 1.423 352 I CB 0.625 37.919 38.000 -1.177 0.000 1.380 352 I HN 0.214 nan 8.210 nan 0.000 0.580 353 P HA -0.035 nan 4.420 nan 0.000 0.264 353 P C 0.431 177.589 177.300 -0.236 0.000 1.193 353 P CA -0.021 63.032 63.100 -0.078 0.000 0.763 353 P CB 0.726 32.398 31.700 -0.045 0.000 0.810 354 L N 4.664 125.607 121.223 -0.466 0.000 2.051 354 L HA -0.280 4.144 4.340 0.140 0.000 0.214 354 L C 1.533 178.143 176.870 -0.433 0.000 1.076 354 L CA 2.520 56.907 54.840 -0.756 0.000 0.758 354 L CB -0.973 40.509 42.059 -0.960 0.000 0.890 354 L HN 0.419 nan 8.230 nan 0.000 0.433 355 D N -2.094 118.137 120.400 -0.283 0.000 2.350 355 D HA -0.232 4.492 4.640 0.140 0.000 0.216 355 D C 1.791 178.017 176.300 -0.123 0.000 0.968 355 D CA 1.035 54.925 54.000 -0.184 0.000 0.894 355 D CB -0.261 40.463 40.800 -0.126 0.000 0.909 355 D HN 0.588 nan 8.370 nan 0.000 0.520 356 Q N -0.338 119.391 119.800 -0.118 0.000 2.392 356 Q HA 0.218 4.642 4.340 0.140 0.000 0.203 356 Q C 0.207 176.184 176.000 -0.038 0.000 0.917 356 Q CA -0.067 55.704 55.803 -0.053 0.000 0.939 356 Q CB 0.545 29.271 28.738 -0.020 0.000 1.063 356 Q HN 0.406 nan 8.270 nan 0.000 0.516 357 L N 0.662 121.835 121.223 -0.083 0.000 2.349 357 L HA 0.348 4.772 4.340 0.140 0.000 0.275 357 L C 0.599 177.466 176.870 -0.006 0.000 1.115 357 L CA -0.560 54.261 54.840 -0.031 0.000 0.820 357 L CB 0.925 42.955 42.059 -0.049 0.000 1.135 357 L HN 0.045 nan 8.230 nan 0.000 0.445 358 G N 0.693 109.510 108.800 0.028 0.000 3.016 358 G HA2 0.712 4.756 3.960 0.140 0.000 0.270 358 G HA3 0.712 4.756 3.960 0.140 0.000 0.270 358 G C -0.260 174.662 174.900 0.038 0.000 1.352 358 G CA -0.284 44.831 45.100 0.025 0.000 1.060 358 G HN 0.957 nan 8.290 nan 0.000 0.538 359 G N -1.496 107.320 108.800 0.027 0.000 2.828 359 G HA2 0.125 4.169 3.960 0.140 0.000 0.463 359 G HA3 0.125 4.169 3.960 0.140 0.000 0.463 359 G C 0.171 175.087 174.900 0.025 0.000 1.394 359 G CA 0.211 45.326 45.100 0.025 0.000 0.862 359 G HN 1.478 nan 8.290 nan 0.000 0.540 360 S N -0.858 114.851 115.700 0.015 0.000 2.751 360 S HA 0.377 4.931 4.470 0.140 0.000 0.247 360 S C 0.245 174.841 174.600 -0.006 0.000 1.103 360 S CA 0.301 58.502 58.200 0.003 0.000 1.090 360 S CB 0.360 63.561 63.200 0.000 0.000 0.928 360 S HN 1.023 nan 8.310 nan 0.000 0.502 361 C N 2.912 122.213 119.300 0.002 0.000 2.778 361 C HA 0.436 4.980 4.460 0.140 0.000 0.252 361 C C 0.701 175.693 174.990 0.002 0.000 1.693 361 C CA -0.753 58.267 59.018 0.004 0.000 1.724 361 C CB -1.369 26.383 27.740 0.020 0.000 3.153 361 C HN 0.713 nan 8.230 nan 0.000 0.493 362 R N -0.642 119.838 120.500 -0.034 0.000 2.781 362 R HA 0.793 5.218 4.340 0.140 0.000 0.269 362 R C -0.950 175.234 176.300 -0.192 0.000 1.025 362 R CA -0.283 55.789 56.100 -0.047 0.000 0.914 362 R CB 1.009 31.318 30.300 0.014 0.000 1.236 362 R HN 0.154 nan 8.270 nan 0.000 0.465 363 T N -2.342 112.108 114.554 -0.174 0.000 2.924 363 T HA 0.386 4.820 4.350 0.140 0.000 0.291 363 T C -0.158 174.360 174.700 -0.302 0.000 1.045 363 T CA -0.872 61.024 62.100 -0.341 0.000 1.015 363 T CB 1.508 70.293 68.868 -0.139 0.000 1.103 363 T HN 0.793 nan 8.240 nan 0.000 0.496 364 H N -0.516 118.438 119.070 -0.193 0.000 2.503 364 H HA 0.298 4.937 4.556 0.139 0.000 0.296 364 H C -0.648 174.692 175.328 0.020 0.000 1.097 364 H CA -0.752 55.271 56.048 -0.041 0.000 1.055 364 H CB -0.261 29.457 29.762 -0.074 0.000 1.580 364 H HN 0.439 nan 8.280 nan 0.000 0.546 365 Y N 0.501 120.919 120.300 0.198 0.000 2.578 365 Y HA 0.139 4.772 4.550 0.139 0.000 0.339 365 Y C 1.758 177.706 175.900 0.080 0.000 1.231 365 Y CA 1.443 59.613 58.100 0.116 0.000 1.461 365 Y CB 0.566 39.059 38.460 0.056 0.000 1.323 365 Y HN 0.522 nan 8.280 nan 0.000 0.590 366 G N 0.603 109.509 108.800 0.177 0.000 2.317 366 G HA2 -0.349 3.695 3.960 0.140 0.000 0.227 366 G HA3 -0.349 3.695 3.960 0.140 0.000 0.227 366 G C 0.727 175.567 174.900 -0.101 0.000 1.042 366 G CA 0.608 45.688 45.100 -0.034 0.000 0.623 366 G HN 0.642 nan 8.290 nan 0.000 0.509 367 Y N 0.368 120.701 120.300 0.055 0.000 2.351 367 Y HA 0.511 5.143 4.550 0.138 0.000 0.291 367 Y C 1.705 177.611 175.900 0.011 0.000 1.153 367 Y CA 0.998 59.106 58.100 0.014 0.000 1.193 367 Y CB 0.252 38.700 38.460 -0.020 0.000 1.187 367 Y HN 0.537 nan 8.280 nan 0.000 0.524 368 S N 0.268 116.100 115.700 0.219 0.000 3.817 368 S HA 0.128 4.682 4.470 0.140 0.000 0.752 368 S C -0.683 173.955 174.600 0.063 0.000 0.479 368 S CA -0.153 58.110 58.200 0.106 0.000 1.425 368 S CB -1.479 61.768 63.200 0.080 0.000 0.808 368 S HN 0.656 nan 8.310 nan 0.000 1.047 369 S N 0.000 115.735 115.700 0.058 0.000 2.498 369 S HA 0.000 4.554 4.470 0.140 0.000 0.327 369 S CA 0.000 58.206 58.200 0.009 0.000 1.107 369 S CB 0.000 63.121 63.200 -0.132 0.000 0.593 369 S HN 0.000 nan 8.310 nan 0.000 0.517