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 3ixh_1_B DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAGGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.465 177.584 -0.198 0.000 1.274 4 A CA 0.000 51.922 52.037 -0.191 0.000 0.836 4 A CB 0.000 18.827 19.000 -0.288 0.000 0.831 5 P HA 0.170 nan 4.420 nan 0.000 0.269 5 P C 0.764 177.966 177.300 -0.163 0.000 1.215 5 P CA -0.282 62.702 63.100 -0.195 0.000 0.780 5 P CB 0.637 32.195 31.700 -0.236 0.000 0.898 6 Q N 2.237 121.978 119.800 -0.098 0.000 2.135 6 Q HA -0.253 4.094 4.340 0.011 0.000 0.204 6 Q C 1.643 177.598 176.000 -0.075 0.000 0.981 6 Q CA 1.861 57.626 55.803 -0.064 0.000 0.856 6 Q CB -0.090 28.624 28.738 -0.039 0.000 0.902 6 Q HN 0.608 nan 8.270 nan 0.000 0.425 7 Q N -0.293 119.437 119.800 -0.116 0.000 2.224 7 Q HA -0.125 4.222 4.340 0.011 0.000 0.203 7 Q C 2.051 177.958 176.000 -0.156 0.000 0.970 7 Q CA 1.234 56.962 55.803 -0.125 0.000 0.865 7 Q CB -0.428 28.228 28.738 -0.138 0.000 0.922 7 Q HN 0.498 nan 8.270 nan 0.000 0.445 8 I N 1.746 122.186 120.570 -0.216 0.000 2.162 8 I HA -0.225 3.952 4.170 0.011 0.000 0.238 8 I C 2.069 178.161 176.117 -0.041 0.000 1.076 8 I CA 0.973 62.161 61.300 -0.187 0.000 1.353 8 I CB -0.556 37.270 38.000 -0.289 0.000 1.063 8 I HN 0.157 nan 8.210 nan 0.000 0.408 9 N N 0.936 119.673 118.700 0.062 0.000 2.132 9 N HA -0.269 4.478 4.740 0.011 0.000 0.191 9 N C 1.472 177.045 175.510 0.104 0.000 1.015 9 N CA 2.011 55.169 53.050 0.180 0.000 0.864 9 N CB -0.558 38.005 38.487 0.127 0.000 1.006 9 N HN 0.432 nan 8.380 nan 0.000 0.430 10 D N 0.369 120.795 120.400 0.043 0.000 2.084 10 D HA -0.086 4.560 4.640 0.011 0.000 0.196 10 D C 1.860 178.182 176.300 0.038 0.000 0.985 10 D CA 0.548 54.580 54.000 0.053 0.000 0.826 10 D CB -0.111 40.697 40.800 0.013 0.000 0.978 10 D HN 0.103 nan 8.370 nan 0.000 0.456 11 I N -0.282 120.276 120.570 -0.019 0.000 2.500 11 I HA -0.097 4.080 4.170 0.011 0.000 0.252 11 I C 1.973 178.063 176.117 -0.045 0.000 1.142 11 I CA 0.694 61.971 61.300 -0.038 0.000 1.451 11 I CB -0.143 37.819 38.000 -0.064 0.000 1.093 11 I HN -0.031 nan 8.210 nan 0.000 0.430 12 V N 0.344 120.201 119.914 -0.095 0.000 2.295 12 V HA -0.325 3.801 4.120 0.011 0.000 0.246 12 V C 2.566 178.695 176.094 0.058 0.000 1.049 12 V CA 2.350 64.556 62.300 -0.157 0.000 1.024 12 V CB -1.168 30.273 31.823 -0.637 0.000 0.648 12 V HN 0.537 nan 8.190 nan 0.000 0.447 13 H N 0.762 119.853 119.070 0.035 0.000 2.353 13 H HA -0.068 4.494 4.556 0.011 0.000 0.300 13 H C 2.372 177.753 175.328 0.088 0.000 1.090 13 H CA 1.811 57.945 56.048 0.143 0.000 1.327 13 H CB -0.096 29.745 29.762 0.131 0.000 1.383 13 H HN 0.276 nan 8.280 nan 0.000 0.508 14 R N -1.062 119.409 120.500 -0.049 0.000 2.280 14 R HA 0.007 4.353 4.340 0.011 0.000 0.207 14 R C 1.384 177.632 176.300 -0.086 0.000 1.043 14 R CA 1.375 57.404 56.100 -0.119 0.000 1.006 14 R CB 0.330 30.595 30.300 -0.059 0.000 0.885 14 R HN 0.344 nan 8.270 nan 0.000 0.467 15 T N 0.234 114.755 114.554 -0.055 0.000 3.111 15 T HA 0.122 4.478 4.350 0.011 0.000 0.236 15 T C 1.703 176.349 174.700 -0.090 0.000 0.984 15 T CA 0.149 62.219 62.100 -0.051 0.000 1.195 15 T CB 0.215 69.069 68.868 -0.023 0.000 0.929 15 T HN -0.059 nan 8.240 nan 0.000 0.431 16 I N 2.287 122.788 120.570 -0.115 0.000 2.286 16 I HA -0.066 4.110 4.170 0.011 0.000 0.245 16 I C 2.583 178.436 176.117 -0.440 0.000 1.104 16 I CA 1.375 62.498 61.300 -0.295 0.000 1.397 16 I CB -1.918 35.819 38.000 -0.439 0.000 1.072 16 I HN 0.251 nan 8.210 nan 0.000 0.417 17 T N 2.319 116.729 114.554 -0.240 0.000 2.652 17 T HA -0.096 4.260 4.350 0.011 0.000 0.267 17 T C -0.213 174.383 174.700 -0.174 0.000 1.039 17 T CA 1.770 63.776 62.100 -0.155 0.000 1.153 17 T CB -1.430 67.590 68.868 0.253 0.000 0.863 17 T HN 0.228 nan 8.240 nan 0.000 0.428 18 P HA -0.007 nan 4.420 nan 0.000 0.217 18 P C 1.696 178.914 177.300 -0.136 0.000 1.150 18 P CA 0.495 63.524 63.100 -0.118 0.000 0.832 18 P CB -0.222 31.419 31.700 -0.098 0.000 0.787 19 L N -0.342 120.781 121.223 -0.166 0.000 2.013 19 L HA -0.198 4.149 4.340 0.011 0.000 0.212 19 L C 2.166 178.880 176.870 -0.260 0.000 1.073 19 L CA 1.953 56.681 54.840 -0.187 0.000 0.753 19 L CB -1.253 40.697 42.059 -0.183 0.000 0.890 19 L HN -0.134 nan 8.230 nan 0.000 0.432 20 I N -0.515 119.856 120.570 -0.332 0.000 2.264 20 I HA -0.244 3.933 4.170 0.011 0.000 0.248 20 I C 2.447 178.446 176.117 -0.197 0.000 1.111 20 I CA 1.072 62.177 61.300 -0.326 0.000 1.382 20 I CB -0.515 37.240 38.000 -0.408 0.000 1.060 20 I HN 0.348 nan 8.210 nan 0.000 0.418 21 E N 0.686 120.799 120.200 -0.146 0.000 2.047 21 E HA -0.224 4.132 4.350 0.011 0.000 0.191 21 E C 2.189 178.743 176.600 -0.076 0.000 0.987 21 E CA 1.241 57.590 56.400 -0.085 0.000 0.799 21 E CB -0.360 29.307 29.700 -0.056 0.000 0.752 21 E HN 0.578 nan 8.360 nan 0.000 0.449 22 Q N 0.056 119.806 119.800 -0.083 0.000 2.226 22 Q HA -0.101 4.246 4.340 0.011 0.000 0.204 22 Q C 1.718 177.681 176.000 -0.062 0.000 0.975 22 Q CA 0.948 56.715 55.803 -0.061 0.000 0.866 22 Q CB 0.168 28.874 28.738 -0.053 0.000 0.915 22 Q HN 0.150 nan 8.270 nan 0.000 0.440 23 Q N -0.166 119.570 119.800 -0.107 0.000 2.247 23 Q HA 0.101 4.447 4.340 0.011 0.000 0.211 23 Q C -0.398 175.549 176.000 -0.089 0.000 0.861 23 Q CA 0.126 55.867 55.803 -0.103 0.000 0.949 23 Q CB 0.850 29.449 28.738 -0.232 0.000 1.115 23 Q HN 0.208 nan 8.270 nan 0.000 0.507 24 K N 0.834 121.180 120.400 -0.089 0.000 3.148 24 K HA -0.181 4.146 4.320 0.011 0.000 0.267 24 K C -0.530 176.029 176.600 -0.067 0.000 0.996 24 K CA 0.259 56.509 56.287 -0.063 0.000 0.737 24 K CB -1.903 30.578 32.500 -0.032 0.000 1.308 24 K HN 0.234 nan 8.250 nan 0.000 0.470 25 I N 0.708 121.211 120.570 -0.112 0.000 2.416 25 I HA 0.041 4.217 4.170 0.011 0.000 0.288 25 I C -0.940 175.153 176.117 -0.041 0.000 1.051 25 I CA -2.187 59.060 61.300 -0.088 0.000 1.375 25 I CB 0.945 38.834 38.000 -0.185 0.000 1.407 25 I HN 0.009 nan 8.210 nan 0.000 0.516 26 P HA -0.012 nan 4.420 nan 0.000 0.218 26 P C 0.260 177.611 177.300 0.086 0.000 1.149 26 P CA 0.517 63.606 63.100 -0.018 0.000 0.817 26 P CB 0.291 31.889 31.700 -0.171 0.000 0.785 27 G N -1.369 107.526 108.800 0.159 0.000 2.755 27 G HA2 0.624 4.590 3.960 0.011 0.000 0.297 27 G HA3 0.624 4.590 3.960 0.011 0.000 0.297 27 G C -1.983 173.147 174.900 0.383 0.000 1.441 27 G CA -0.322 44.946 45.100 0.281 0.000 0.964 27 G HN -0.005 nan 8.290 nan 0.000 0.540 28 M N 1.380 121.246 119.600 0.444 0.000 2.371 28 M HA 0.714 5.201 4.480 0.011 0.000 0.287 28 M C -1.075 175.551 176.300 0.542 0.000 1.149 28 M CA -0.512 55.032 55.300 0.406 0.000 0.929 28 M CB 2.294 34.975 32.600 0.136 0.000 1.683 28 M HN 0.987 nan 8.290 nan 0.000 0.470 29 A N 3.615 126.628 122.820 0.321 0.000 2.355 29 A HA 0.875 5.202 4.320 0.011 0.000 0.317 29 A C -1.594 176.180 177.584 0.316 0.000 1.094 29 A CA -0.610 51.637 52.037 0.349 0.000 0.764 29 A CB 1.514 20.668 19.000 0.257 0.000 1.230 29 A HN 0.603 nan 8.150 nan 0.000 0.448 30 V N 1.201 121.411 119.914 0.494 0.000 2.638 30 V HA 0.762 4.889 4.120 0.011 0.000 0.306 30 V C 0.142 176.533 176.094 0.495 0.000 1.052 30 V CA -0.254 62.315 62.300 0.447 0.000 0.885 30 V CB 1.752 33.864 31.823 0.481 0.000 0.999 30 V HN 1.340 nan 8.190 nan 0.000 0.424 31 A N 4.121 127.145 122.820 0.340 0.000 2.342 31 A HA 0.910 5.236 4.320 0.011 0.000 0.323 31 A C -1.105 176.595 177.584 0.193 0.000 1.125 31 A CA -0.589 51.583 52.037 0.224 0.000 0.785 31 A CB 1.832 20.904 19.000 0.121 0.000 1.221 31 A HN 0.682 nan 8.150 nan 0.000 0.463 32 V N 3.367 123.410 119.914 0.214 0.000 2.444 32 V HA 0.326 4.453 4.120 0.011 0.000 0.294 32 V C -0.908 175.298 176.094 0.186 0.000 1.022 32 V CA -0.267 62.153 62.300 0.200 0.000 0.850 32 V CB 1.314 33.280 31.823 0.239 0.000 0.992 32 V HN 0.726 nan 8.190 nan 0.000 0.426 33 I N 6.002 126.637 120.570 0.108 0.000 2.312 33 I HA 0.354 4.531 4.170 0.011 0.000 0.291 33 I C -0.612 175.615 176.117 0.182 0.000 1.031 33 I CA -0.138 61.209 61.300 0.078 0.000 1.293 33 I CB 0.561 38.539 38.000 -0.036 0.000 1.403 33 I HN 0.587 nan 8.210 nan 0.000 0.484 34 Y N 5.262 125.632 120.300 0.117 0.000 2.361 34 Y HA 0.327 4.883 4.550 0.010 0.000 0.337 34 Y C 0.225 176.173 175.900 0.080 0.000 0.965 34 Y CA -1.024 57.137 58.100 0.101 0.000 1.091 34 Y CB 1.240 39.784 38.460 0.141 0.000 1.182 34 Y HN 0.674 nan 8.280 nan 0.000 0.450 35 Q N 4.657 124.167 119.800 -0.482 0.000 2.395 35 Q HA -0.277 4.069 4.340 0.011 0.000 0.326 35 Q C 1.143 177.041 176.000 -0.169 0.000 1.302 35 Q CA 1.219 56.801 55.803 -0.370 0.000 0.949 35 Q CB -1.610 26.849 28.738 -0.465 0.000 1.204 35 Q HN 1.355 nan 8.270 nan 0.000 0.444 36 G N -0.653 108.070 108.800 -0.128 0.000 2.189 36 G HA2 -0.348 3.618 3.960 0.011 0.000 0.267 36 G HA3 -0.348 3.618 3.960 0.011 0.000 0.267 36 G C 0.041 174.883 174.900 -0.096 0.000 0.975 36 G CA 0.829 45.863 45.100 -0.110 0.000 0.644 36 G HN 0.341 nan 8.290 nan 0.000 0.537 37 K N 1.044 121.401 120.400 -0.071 0.000 2.164 37 K HA 0.546 4.872 4.320 0.011 0.000 0.258 37 K C -2.758 173.657 176.600 -0.309 0.000 0.951 37 K CA -1.945 54.238 56.287 -0.175 0.000 0.844 37 K CB 2.658 35.049 32.500 -0.182 0.000 1.099 37 K HN 0.047 nan 8.250 nan 0.000 0.435 38 P HA 0.272 nan 4.420 nan 0.000 0.290 38 P C -1.503 175.209 177.300 -0.980 0.000 1.275 38 P CA -0.468 62.301 63.100 -0.552 0.000 0.841 38 P CB 0.539 31.965 31.700 -0.457 0.000 1.042 39 Y N 0.937 120.981 120.300 -0.425 0.000 2.406 39 Y HA 0.464 5.020 4.550 0.010 0.000 0.340 39 Y C -0.256 175.363 175.900 -0.467 0.000 0.975 39 Y CA -0.543 57.328 58.100 -0.381 0.000 1.056 39 Y CB 1.772 40.181 38.460 -0.084 0.000 1.210 39 Y HN 0.277 nan 8.280 nan 0.000 0.448 40 Y N 2.625 122.822 120.300 -0.172 0.000 2.409 40 Y HA 0.694 5.252 4.550 0.012 0.000 0.339 40 Y C -1.015 174.569 175.900 -0.528 0.000 1.033 40 Y CA -1.468 56.553 58.100 -0.133 0.000 1.094 40 Y CB 1.336 39.754 38.460 -0.070 0.000 1.210 40 Y HN 0.379 nan 8.280 nan 0.000 0.456 41 F N 0.343 120.404 119.950 0.185 0.000 2.569 41 F HA 0.649 5.182 4.527 0.011 0.000 0.312 41 F C -0.202 175.541 175.800 -0.095 0.000 1.109 41 F CA -0.980 56.970 58.000 -0.083 0.000 0.919 41 F CB 2.338 41.298 39.000 -0.066 0.000 1.211 41 F HN 0.419 nan 8.300 nan 0.000 0.446 42 T N -1.610 112.803 114.554 -0.235 0.000 2.906 42 T HA 0.714 5.070 4.350 0.011 0.000 0.295 42 T C -1.580 172.973 174.700 -0.244 0.000 1.075 42 T CA -0.787 61.306 62.100 -0.011 0.000 1.005 42 T CB 2.170 71.082 68.868 0.072 0.000 1.136 42 T HN 0.594 nan 8.240 nan 0.000 0.498 43 W N 0.061 121.435 121.300 0.123 0.000 3.372 43 W HA 0.462 5.128 4.660 0.010 0.000 0.315 43 W C 0.813 177.340 176.519 0.014 0.000 1.223 43 W CA -0.107 57.274 57.345 0.059 0.000 1.202 43 W CB 1.599 31.102 29.460 0.071 0.000 1.367 43 W HN 1.389 nan 8.180 nan 0.000 0.531 44 G N 1.829 110.686 108.800 0.094 0.000 2.582 44 G HA2 -0.321 3.645 3.960 0.011 0.000 0.288 44 G HA3 -0.321 3.645 3.960 0.011 0.000 0.288 44 G C -1.290 173.508 174.900 -0.171 0.000 1.247 44 G CA 0.204 45.199 45.100 -0.175 0.000 0.972 44 G HN 0.543 nan 8.290 nan 0.000 0.557 45 Y N 0.259 120.643 120.300 0.140 0.000 2.393 45 Y HA 0.559 5.116 4.550 0.011 0.000 0.341 45 Y C 1.339 177.337 175.900 0.164 0.000 0.988 45 Y CA -0.311 57.864 58.100 0.123 0.000 1.078 45 Y CB 2.000 40.499 38.460 0.065 0.000 1.203 45 Y HN 0.754 nan 8.280 nan 0.000 0.453 46 A N 1.167 124.195 122.820 0.347 0.000 1.968 46 A HA -0.068 4.258 4.320 0.011 0.000 0.217 46 A C 0.352 178.157 177.584 0.369 0.000 1.169 46 A CA 1.455 53.653 52.037 0.268 0.000 0.638 46 A CB 0.051 19.153 19.000 0.170 0.000 0.812 46 A HN 0.684 nan 8.150 nan 0.000 0.446 47 D N -1.111 119.503 120.400 0.357 0.000 2.386 47 D HA 0.348 4.994 4.640 0.011 0.000 0.247 47 D C 0.556 176.932 176.300 0.127 0.000 1.336 47 D CA -0.410 53.805 54.000 0.359 0.000 0.976 47 D CB 0.649 41.643 40.800 0.322 0.000 1.257 47 D HN 0.138 nan 8.370 nan 0.000 0.570 48 I N 2.015 122.644 120.570 0.099 0.000 2.226 48 I HA -0.252 3.925 4.170 0.011 0.000 0.245 48 I C 2.420 178.382 176.117 -0.259 0.000 1.100 48 I CA 1.325 62.497 61.300 -0.213 0.000 1.374 48 I CB 0.064 37.916 38.000 -0.246 0.000 1.057 48 I HN 0.429 nan 8.210 nan 0.000 0.413 49 A N 0.708 123.463 122.820 -0.108 0.000 1.902 49 A HA -0.193 4.134 4.320 0.011 0.000 0.217 49 A C 2.164 179.677 177.584 -0.119 0.000 1.181 49 A CA 1.484 53.451 52.037 -0.116 0.000 0.623 49 A CB -0.374 18.567 19.000 -0.100 0.000 0.818 49 A HN 0.352 nan 8.150 nan 0.000 0.443 50 K N -0.491 119.860 120.400 -0.083 0.000 2.487 50 K HA 0.080 4.407 4.320 0.011 0.000 0.192 50 K C -0.280 176.258 176.600 -0.104 0.000 1.027 50 K CA 0.268 56.522 56.287 -0.055 0.000 1.054 50 K CB 0.033 32.544 32.500 0.019 0.000 0.824 50 K HN 0.420 nan 8.250 nan 0.000 0.510 51 K N 1.630 121.862 120.400 -0.280 0.000 3.078 51 K HA -0.236 4.090 4.320 0.011 0.000 0.261 51 K C -0.717 175.855 176.600 -0.048 0.000 0.947 51 K CA 0.548 56.523 56.287 -0.520 0.000 0.702 51 K CB -1.375 30.918 32.500 -0.346 0.000 1.318 51 K HN 0.375 nan 8.250 nan 0.000 0.473 52 Q N 0.837 120.679 119.800 0.069 0.000 2.296 52 Q HA 0.121 4.468 4.340 0.011 0.000 0.262 52 Q C -2.004 174.201 176.000 0.343 0.000 0.981 52 Q CA -1.716 54.202 55.803 0.192 0.000 0.905 52 Q CB 0.753 29.588 28.738 0.161 0.000 1.186 52 Q HN 0.113 nan 8.270 nan 0.000 0.399 53 P HA 0.037 nan 4.420 nan 0.000 0.277 53 P C -0.520 176.896 177.300 0.193 0.000 1.240 53 P CA -0.288 62.952 63.100 0.234 0.000 0.798 53 P CB 0.795 32.579 31.700 0.139 0.000 0.979 54 V N 2.697 122.728 119.914 0.195 0.000 2.485 54 V HA 0.160 4.287 4.120 0.011 0.000 0.287 54 V C 1.256 177.452 176.094 0.170 0.000 1.022 54 V CA 0.779 63.215 62.300 0.226 0.000 1.067 54 V CB -0.169 31.860 31.823 0.344 0.000 0.967 54 V HN 0.842 nan 8.190 nan 0.000 0.479 55 T N 1.655 116.298 114.554 0.149 0.000 2.888 55 T HA 0.322 4.679 4.350 0.011 0.000 0.288 55 T C 0.842 175.589 174.700 0.078 0.000 1.063 55 T CA -0.489 61.661 62.100 0.084 0.000 1.010 55 T CB 1.726 70.617 68.868 0.039 0.000 1.214 55 T HN 0.594 nan 8.240 nan 0.000 0.533 56 Q N -0.138 119.650 119.800 -0.020 0.000 2.443 56 Q HA -0.152 4.194 4.340 0.011 0.000 0.213 56 Q C 0.735 176.687 176.000 -0.080 0.000 0.982 56 Q CA 1.281 57.020 55.803 -0.107 0.000 0.894 56 Q CB -0.191 28.391 28.738 -0.259 0.000 0.947 56 Q HN 0.599 nan 8.270 nan 0.000 0.480 57 Q N 0.612 120.387 119.800 -0.042 0.000 2.247 57 Q HA 0.190 4.536 4.340 0.011 0.000 0.211 57 Q C -0.069 175.938 176.000 0.012 0.000 0.861 57 Q CA 0.266 56.030 55.803 -0.065 0.000 0.949 57 Q CB 0.997 29.678 28.738 -0.096 0.000 1.115 57 Q HN 0.227 nan 8.270 nan 0.000 0.507 58 T N 1.965 116.566 114.554 0.079 0.000 2.853 58 T HA 0.236 4.592 4.350 0.011 0.000 0.298 58 T C 0.424 175.173 174.700 0.081 0.000 0.978 58 T CA 0.046 62.185 62.100 0.064 0.000 1.152 58 T CB 0.431 69.339 68.868 0.068 0.000 0.914 58 T HN 0.076 nan 8.240 nan 0.000 0.539 59 L N 4.067 125.281 121.223 -0.015 0.000 2.305 59 L HA 0.483 4.830 4.340 0.011 0.000 0.281 59 L C -0.432 176.360 176.870 -0.130 0.000 1.085 59 L CA -0.462 54.349 54.840 -0.048 0.000 0.813 59 L CB 0.364 42.305 42.059 -0.197 0.000 1.157 59 L HN 0.543 nan 8.230 nan 0.000 0.436 60 F N 0.808 120.721 119.950 -0.061 0.000 2.522 60 F HA 0.338 4.872 4.527 0.012 0.000 0.324 60 F C 0.474 175.992 175.800 -0.469 0.000 1.077 60 F CA -0.803 57.120 58.000 -0.129 0.000 0.944 60 F CB 1.520 40.594 39.000 0.125 0.000 1.175 60 F HN 0.396 nan 8.300 nan 0.000 0.468 61 E N 2.980 122.654 120.200 -0.877 0.000 2.299 61 E HA 0.133 4.490 4.350 0.011 0.000 0.272 61 E C 0.550 177.036 176.600 -0.189 0.000 1.043 61 E CA -0.003 56.029 56.400 -0.614 0.000 0.895 61 E CB 0.741 29.961 29.700 -0.801 0.000 1.011 61 E HN 0.628 nan 8.360 nan 0.000 0.432 62 L N 2.926 124.109 121.223 -0.067 0.000 2.270 62 L HA 0.068 4.415 4.340 0.011 0.000 0.210 62 L C 1.468 178.397 176.870 0.098 0.000 1.104 62 L CA 0.574 55.446 54.840 0.053 0.000 0.804 62 L CB -0.775 41.319 42.059 0.060 0.000 0.937 62 L HN 0.901 nan 8.230 nan 0.000 0.450 63 G N 0.444 109.289 108.800 0.075 0.000 2.574 63 G HA2 -0.383 3.583 3.960 0.011 0.000 0.286 63 G HA3 -0.383 3.583 3.960 0.011 0.000 0.286 63 G C 0.839 175.812 174.900 0.122 0.000 1.212 63 G CA 0.364 45.531 45.100 0.111 0.000 0.979 63 G HN 0.208 nan 8.290 nan 0.000 0.557 64 S N -0.139 115.651 115.700 0.151 0.000 2.469 64 S HA -0.005 4.472 4.470 0.011 0.000 0.238 64 S C 2.413 177.105 174.600 0.154 0.000 0.998 64 S CA 1.432 59.739 58.200 0.179 0.000 0.957 64 S CB -0.139 63.224 63.200 0.272 0.000 0.764 64 S HN 0.833 nan 8.310 nan 0.000 0.514 65 V N 2.019 122.016 119.914 0.138 0.000 2.660 65 V HA -0.185 3.942 4.120 0.011 0.000 0.257 65 V C 2.165 178.340 176.094 0.136 0.000 1.088 65 V CA 1.591 63.956 62.300 0.109 0.000 1.106 65 V CB -0.949 30.964 31.823 0.150 0.000 0.686 65 V HN 0.467 nan 8.190 nan 0.000 0.481 66 S N -0.398 115.406 115.700 0.174 0.000 2.419 66 S HA -0.212 4.265 4.470 0.011 0.000 0.233 66 S C 1.893 176.632 174.600 0.232 0.000 1.016 66 S CA 1.217 59.563 58.200 0.242 0.000 0.974 66 S CB -0.259 63.029 63.200 0.146 0.000 0.786 66 S HN 0.655 nan 8.310 nan 0.000 0.492 67 K N 0.998 121.481 120.400 0.138 0.000 2.280 67 K HA -0.091 4.235 4.320 0.011 0.000 0.202 67 K C 2.453 179.058 176.600 0.007 0.000 1.047 67 K CA 1.555 57.907 56.287 0.108 0.000 0.942 67 K CB -0.432 32.145 32.500 0.128 0.000 0.739 67 K HN 0.609 nan 8.250 nan 0.000 0.457 68 T N -0.979 113.470 114.554 -0.176 0.000 2.777 68 T HA -0.117 4.240 4.350 0.011 0.000 0.266 68 T C 1.757 176.437 174.700 -0.033 0.000 1.040 68 T CA 0.845 62.669 62.100 -0.459 0.000 1.141 68 T CB -0.467 67.677 68.868 -1.207 0.000 0.868 68 T HN 0.030 nan 8.240 nan 0.000 0.444 69 F N 2.309 122.285 119.950 0.043 0.000 2.161 69 F HA -0.024 4.511 4.527 0.013 0.000 0.300 69 F C 2.989 178.842 175.800 0.088 0.000 1.089 69 F CA 1.473 59.460 58.000 -0.022 0.000 1.282 69 F CB -1.256 37.623 39.000 -0.201 0.000 1.010 69 F HN 0.171 nan 8.300 nan 0.000 0.485 70 T N -0.624 114.116 114.554 0.310 0.000 2.737 70 T HA -0.095 4.262 4.350 0.011 0.000 0.265 70 T C 2.404 177.295 174.700 0.319 0.000 1.038 70 T CA 1.344 63.647 62.100 0.338 0.000 1.144 70 T CB -1.043 68.033 68.868 0.346 0.000 0.866 70 T HN 0.429 nan 8.240 nan 0.000 0.434 71 G N 1.158 110.105 108.800 0.245 0.000 2.446 71 G HA2 -0.185 3.781 3.960 0.011 0.000 0.217 71 G HA3 -0.185 3.781 3.960 0.011 0.000 0.217 71 G C 1.707 176.769 174.900 0.269 0.000 1.168 71 G CA 0.893 46.136 45.100 0.238 0.000 0.771 71 G HN 0.423 nan 8.290 nan 0.000 0.551 72 V N 0.572 120.652 119.914 0.275 0.000 2.343 72 V HA -0.122 4.005 4.120 0.011 0.000 0.247 72 V C 2.706 178.926 176.094 0.211 0.000 1.051 72 V CA 1.588 64.062 62.300 0.289 0.000 1.036 72 V CB -0.408 31.678 31.823 0.439 0.000 0.654 72 V HN 0.337 nan 8.190 nan 0.000 0.451 73 L N 1.251 122.576 121.223 0.170 0.000 2.012 73 L HA -0.081 4.266 4.340 0.011 0.000 0.210 73 L C 2.383 179.282 176.870 0.049 0.000 1.073 73 L CA 2.477 57.344 54.840 0.046 0.000 0.748 73 L CB -1.291 40.724 42.059 -0.073 0.000 0.891 73 L HN 0.292 nan 8.230 nan 0.000 0.431 74 G N -1.253 107.628 108.800 0.136 0.000 2.440 74 G HA2 -0.248 3.718 3.960 0.011 0.000 0.218 74 G HA3 -0.248 3.718 3.960 0.011 0.000 0.218 74 G C 1.534 176.548 174.900 0.189 0.000 1.154 74 G CA 0.636 45.830 45.100 0.157 0.000 0.767 74 G HN 0.599 nan 8.290 nan 0.000 0.552 75 G N 0.511 109.436 108.800 0.207 0.000 2.422 75 G HA2 -0.221 3.746 3.960 0.011 0.000 0.218 75 G HA3 -0.221 3.746 3.960 0.011 0.000 0.218 75 G C 1.436 176.398 174.900 0.104 0.000 1.146 75 G CA 1.366 46.565 45.100 0.163 0.000 0.769 75 G HN 0.530 nan 8.290 nan 0.000 0.547 76 D N 0.449 120.898 120.400 0.081 0.000 2.117 76 D HA 0.062 4.709 4.640 0.011 0.000 0.198 76 D C 2.644 178.952 176.300 0.014 0.000 0.982 76 D CA 1.331 55.356 54.000 0.042 0.000 0.828 76 D CB -0.239 40.577 40.800 0.028 0.000 0.967 76 D HN 0.232 nan 8.370 nan 0.000 0.464 77 A N -0.032 122.783 122.820 -0.007 0.000 1.969 77 A HA -0.068 4.259 4.320 0.011 0.000 0.218 77 A C 2.255 179.837 177.584 -0.005 0.000 1.169 77 A CA 0.899 52.916 52.037 -0.033 0.000 0.635 77 A CB -0.709 18.234 19.000 -0.096 0.000 0.810 77 A HN 0.387 nan 8.150 nan 0.000 0.445 78 I N -0.173 120.414 120.570 0.030 0.000 2.179 78 I HA -0.270 3.906 4.170 0.011 0.000 0.242 78 I C 2.909 179.052 176.117 0.043 0.000 1.088 78 I CA 1.209 62.539 61.300 0.051 0.000 1.357 78 I CB -0.335 37.718 38.000 0.089 0.000 1.051 78 I HN 0.320 nan 8.210 nan 0.000 0.409 79 A N 0.631 123.476 122.820 0.042 0.000 2.015 79 A HA -0.142 4.185 4.320 0.011 0.000 0.219 79 A C 2.295 179.892 177.584 0.021 0.000 1.163 79 A CA 1.228 53.284 52.037 0.032 0.000 0.646 79 A CB -0.532 18.488 19.000 0.033 0.000 0.806 79 A HN 0.347 nan 8.150 nan 0.000 0.448 80 R N -1.336 119.172 120.500 0.014 0.000 2.307 80 R HA 0.146 4.493 4.340 0.011 0.000 0.199 80 R C 1.294 177.602 176.300 0.013 0.000 1.000 80 R CA 0.520 56.624 56.100 0.007 0.000 1.023 80 R CB -0.173 30.125 30.300 -0.005 0.000 0.908 80 R HN 0.663 nan 8.270 nan 0.000 0.473 81 G N 1.173 109.986 108.800 0.022 0.000 2.160 81 G HA2 -0.315 3.652 3.960 0.011 0.000 0.251 81 G HA3 -0.315 3.652 3.960 0.011 0.000 0.251 81 G C 0.478 175.400 174.900 0.038 0.000 1.008 81 G CA 0.562 45.681 45.100 0.031 0.000 0.724 81 G HN 0.445 nan 8.290 nan 0.000 0.514 82 E N -0.653 119.562 120.200 0.025 0.000 2.170 82 E HA 0.230 4.587 4.350 0.011 0.000 0.191 82 E C 1.574 178.211 176.600 0.062 0.000 0.981 82 E CA 1.147 57.566 56.400 0.031 0.000 0.830 82 E CB 0.173 29.866 29.700 -0.011 0.000 0.775 82 E HN 0.898 nan 8.360 nan 0.000 0.470 83 I N -2.541 118.043 120.570 0.024 0.000 3.074 83 I HA 0.500 4.677 4.170 0.011 0.000 0.310 83 I C -1.330 174.834 176.117 0.079 0.000 1.153 83 I CA -1.215 60.102 61.300 0.029 0.000 0.993 83 I CB 2.283 40.146 38.000 -0.229 0.000 1.237 83 I HN -0.328 nan 8.210 nan 0.000 0.443 84 K N 2.855 123.335 120.400 0.133 0.000 2.375 84 K HA 0.508 4.834 4.320 0.011 0.000 0.249 84 K C 0.073 176.747 176.600 0.124 0.000 0.942 84 K CA -0.794 55.562 56.287 0.116 0.000 0.806 84 K CB 3.010 35.579 32.500 0.114 0.000 1.227 84 K HN 0.602 nan 8.250 nan 0.000 0.430 85 L N 0.973 122.254 121.223 0.097 0.000 2.291 85 L HA -0.132 4.214 4.340 0.011 0.000 0.214 85 L C 1.912 178.807 176.870 0.043 0.000 1.120 85 L CA 1.119 55.999 54.840 0.067 0.000 0.799 85 L CB -0.201 41.856 42.059 -0.003 0.000 0.925 85 L HN 0.710 nan 8.230 nan 0.000 0.446 86 S N -2.609 113.126 115.700 0.058 0.000 2.562 86 S HA 0.002 4.479 4.470 0.011 0.000 0.221 86 S C 0.537 175.191 174.600 0.089 0.000 0.975 86 S CA -0.259 57.971 58.200 0.049 0.000 0.918 86 S CB -0.387 62.842 63.200 0.047 0.000 0.772 86 S HN 0.218 nan 8.310 nan 0.000 0.531 87 D N 4.027 124.513 120.400 0.143 0.000 2.389 87 D HA 0.318 4.964 4.640 0.011 0.000 0.247 87 D C -2.576 173.849 176.300 0.208 0.000 1.128 87 D CA -1.607 52.508 54.000 0.192 0.000 0.884 87 D CB 0.686 41.695 40.800 0.349 0.000 1.194 87 D HN 0.169 nan 8.370 nan 0.000 0.441 88 P HA 0.030 nan 4.420 nan 0.000 0.269 88 P C 0.800 178.244 177.300 0.241 0.000 1.209 88 P CA -0.090 63.126 63.100 0.192 0.000 0.776 88 P CB 0.565 32.348 31.700 0.138 0.000 0.876 89 T N 0.510 115.237 114.554 0.287 0.000 2.759 89 T HA -0.143 4.213 4.350 0.011 0.000 0.269 89 T C 1.541 176.368 174.700 0.211 0.000 1.042 89 T CA 2.025 64.299 62.100 0.289 0.000 1.140 89 T CB -0.941 68.132 68.868 0.341 0.000 0.864 89 T HN 0.483 nan 8.240 nan 0.000 0.455 90 T N 1.529 116.170 114.554 0.144 0.000 2.881 90 T HA -0.078 4.279 4.350 0.011 0.000 0.270 90 T C 1.862 176.580 174.700 0.030 0.000 1.068 90 T CA 1.065 63.203 62.100 0.064 0.000 1.131 90 T CB -0.167 68.729 68.868 0.047 0.000 0.871 90 T HN 0.448 nan 8.240 nan 0.000 0.479 91 K N 0.265 120.648 120.400 -0.029 0.000 2.103 91 K HA -0.144 4.182 4.320 0.011 0.000 0.207 91 K C 1.304 177.642 176.600 -0.436 0.000 1.048 91 K CA 1.523 57.647 56.287 -0.273 0.000 0.930 91 K CB -0.145 32.100 32.500 -0.426 0.000 0.716 91 K HN 0.464 nan 8.250 nan 0.000 0.444 92 Y N -2.508 117.825 120.300 0.056 0.000 2.462 92 Y HA 0.094 4.650 4.550 0.011 0.000 0.261 92 Y C 0.237 176.174 175.900 0.062 0.000 1.146 92 Y CA -0.531 57.583 58.100 0.023 0.000 1.283 92 Y CB 0.537 38.982 38.460 -0.025 0.000 1.090 92 Y HN 0.116 nan 8.280 nan 0.000 0.526 93 W N 2.525 123.819 121.300 -0.011 0.000 2.492 93 W HA 0.387 5.053 4.660 0.010 0.000 0.287 93 W C -2.504 173.962 176.519 -0.090 0.000 1.008 93 W CA -3.745 53.556 57.345 -0.073 0.000 1.557 93 W CB 1.267 30.635 29.460 -0.154 0.000 1.419 93 W HN -0.071 nan 8.180 nan 0.000 0.408 94 P HA -0.187 nan 4.420 nan 0.000 0.218 94 P C 1.058 178.353 177.300 -0.008 0.000 1.148 94 P CA 1.896 65.036 63.100 0.066 0.000 0.822 94 P CB 0.562 32.300 31.700 0.063 0.000 0.784 95 E N -0.994 119.194 120.200 -0.020 0.000 2.274 95 E HA -0.060 4.296 4.350 0.011 0.000 0.194 95 E C 0.637 177.015 176.600 -0.371 0.000 0.996 95 E CA 0.310 56.611 56.400 -0.165 0.000 0.840 95 E CB -0.637 28.996 29.700 -0.111 0.000 0.772 95 E HN 0.103 nan 8.360 nan 0.000 0.491 96 L N 1.676 122.554 121.223 -0.576 0.000 2.384 96 L HA 0.102 4.448 4.340 0.011 0.000 0.258 96 L C 0.676 177.350 176.870 -0.327 0.000 1.266 96 L CA 0.464 54.900 54.840 -0.673 0.000 1.162 96 L CB -0.319 41.121 42.059 -1.033 0.000 1.375 96 L HN 0.046 nan 8.230 nan 0.000 0.420 97 T N -0.799 113.642 114.554 -0.188 0.000 3.022 97 T HA 0.358 4.714 4.350 0.011 0.000 0.250 97 T C 0.975 175.688 174.700 0.022 0.000 1.060 97 T CA 0.223 62.289 62.100 -0.056 0.000 1.013 97 T CB -0.029 68.814 68.868 -0.041 0.000 0.982 97 T HN 0.521 nan 8.240 nan 0.000 0.508 98 A N 2.695 125.533 122.820 0.030 0.000 2.603 98 A HA 0.155 4.482 4.320 0.011 0.000 0.235 98 A C 1.561 179.273 177.584 0.213 0.000 1.035 98 A CA 0.492 52.604 52.037 0.126 0.000 0.755 98 A CB 0.035 19.144 19.000 0.183 0.000 0.954 98 A HN 0.732 nan 8.150 nan 0.000 0.511 99 K N 1.685 122.161 120.400 0.126 0.000 2.439 99 K HA -0.152 4.174 4.320 0.011 0.000 0.197 99 K C 1.426 178.076 176.600 0.084 0.000 1.041 99 K CA 1.356 57.702 56.287 0.099 0.000 0.970 99 K CB 0.127 32.653 32.500 0.044 0.000 0.773 99 K HN 0.782 nan 8.250 nan 0.000 0.479 100 Q N 0.017 119.850 119.800 0.054 0.000 2.436 100 Q HA -0.130 4.216 4.340 0.011 0.000 0.209 100 Q C 0.660 176.580 176.000 -0.133 0.000 0.965 100 Q CA 0.859 56.596 55.803 -0.110 0.000 0.910 100 Q CB -0.341 28.226 28.738 -0.285 0.000 0.980 100 Q HN 0.584 nan 8.270 nan 0.000 0.491 101 W N 1.461 122.822 121.300 0.102 0.000 3.003 101 W HA 0.140 4.807 4.660 0.011 0.000 0.257 101 W C 1.568 178.157 176.519 0.117 0.000 1.308 101 W CA 0.021 57.450 57.345 0.141 0.000 1.529 101 W CB 0.017 29.541 29.460 0.106 0.000 1.115 101 W HN 0.141 nan 8.180 nan 0.000 0.659 102 N N 0.279 119.124 118.700 0.243 0.000 2.036 102 N HA -0.177 4.569 4.740 0.011 0.000 0.199 102 N C 1.795 177.418 175.510 0.189 0.000 1.036 102 N CA 2.119 55.279 53.050 0.184 0.000 0.870 102 N CB -1.105 37.453 38.487 0.117 0.000 1.055 102 N HN 0.175 nan 8.380 nan 0.000 0.436 103 G N -0.873 108.032 108.800 0.175 0.000 3.434 103 G HA2 0.305 4.272 3.960 0.011 0.000 0.258 103 G HA3 0.305 4.272 3.960 0.011 0.000 0.258 103 G C 0.050 175.127 174.900 0.295 0.000 1.128 103 G CA -0.339 44.882 45.100 0.201 0.000 0.792 103 G HN 0.152 nan 8.290 nan 0.000 0.539 104 I N 2.976 123.737 120.570 0.318 0.000 2.322 104 I HA 0.200 4.377 4.170 0.011 0.000 0.292 104 I C 0.999 177.375 176.117 0.432 0.000 1.060 104 I CA -0.319 61.237 61.300 0.428 0.000 1.309 104 I CB 1.022 39.210 38.000 0.312 0.000 1.415 104 I HN 0.096 nan 8.210 nan 0.000 0.492 105 T N 3.107 117.903 114.554 0.404 0.000 2.884 105 T HA 0.438 4.795 4.350 0.011 0.000 0.277 105 T C 1.222 176.024 174.700 0.169 0.000 0.976 105 T CA -0.840 61.364 62.100 0.173 0.000 0.956 105 T CB 1.348 70.189 68.868 -0.045 0.000 1.113 105 T HN 0.409 nan 8.240 nan 0.000 0.554 106 L N 0.131 121.450 121.223 0.160 0.000 2.141 106 L HA 0.014 4.361 4.340 0.011 0.000 0.209 106 L C 2.569 179.456 176.870 0.029 0.000 1.094 106 L CA 0.798 55.767 54.840 0.215 0.000 0.763 106 L CB -0.769 41.458 42.059 0.281 0.000 0.908 106 L HN 0.592 nan 8.230 nan 0.000 0.437 107 L N -0.213 120.958 121.223 -0.088 0.000 2.012 107 L HA -0.276 4.070 4.340 0.011 0.000 0.210 107 L C 2.426 179.251 176.870 -0.076 0.000 1.073 107 L CA 2.004 56.724 54.840 -0.201 0.000 0.748 107 L CB -0.613 41.330 42.059 -0.195 0.000 0.891 107 L HN 0.241 nan 8.230 nan 0.000 0.431 108 H N -1.272 117.846 119.070 0.081 0.000 2.353 108 H HA -0.138 4.424 4.556 0.010 0.000 0.300 108 H C 2.254 177.576 175.328 -0.009 0.000 1.090 108 H CA 1.466 57.560 56.048 0.077 0.000 1.327 108 H CB -0.092 29.742 29.762 0.119 0.000 1.383 108 H HN 0.324 nan 8.280 nan 0.000 0.508 109 L N 0.136 121.440 121.223 0.135 0.000 2.017 109 L HA -0.165 4.181 4.340 0.011 0.000 0.208 109 L C 2.818 179.615 176.870 -0.122 0.000 1.073 109 L CA 0.898 55.787 54.840 0.083 0.000 0.745 109 L CB -0.473 41.709 42.059 0.206 0.000 0.894 109 L HN 0.341 nan 8.230 nan 0.000 0.432 110 A N -0.401 122.164 122.820 -0.425 0.000 2.015 110 A HA -0.145 4.181 4.320 0.011 0.000 0.219 110 A C 2.079 179.234 177.584 -0.715 0.000 1.163 110 A CA 1.947 53.491 52.037 -0.822 0.000 0.646 110 A CB -0.609 17.442 19.000 -1.582 0.000 0.806 110 A HN 0.533 nan 8.150 nan 0.000 0.448 111 T N -6.799 107.442 114.554 -0.522 0.000 3.085 111 T HA 0.311 4.667 4.350 0.011 0.000 0.264 111 T C 0.264 174.715 174.700 -0.416 0.000 1.019 111 T CA 0.295 62.104 62.100 -0.485 0.000 0.910 111 T CB -0.397 68.488 68.868 0.029 0.000 1.059 111 T HN 0.677 nan 8.240 nan 0.000 0.542 112 Y N 0.904 121.169 120.300 -0.058 0.000 4.569 112 Y HA -0.248 4.308 4.550 0.010 0.000 0.237 112 Y C 1.195 177.029 175.900 -0.109 0.000 1.090 112 Y CA 0.457 58.518 58.100 -0.065 0.000 2.052 112 Y CB -3.134 35.299 38.460 -0.046 0.000 1.621 112 Y HN 0.595 nan 8.280 nan 0.000 0.682 113 T N -4.092 110.424 114.554 -0.064 0.000 3.215 113 T HA 0.688 5.044 4.350 0.011 0.000 0.271 113 T C 1.498 176.104 174.700 -0.157 0.000 1.012 113 T CA 0.208 62.169 62.100 -0.232 0.000 0.899 113 T CB 0.542 69.043 68.868 -0.612 0.000 1.089 113 T HN 0.492 nan 8.240 nan 0.000 0.552 114 A N 1.409 124.221 122.820 -0.013 0.000 2.067 114 A HA 0.536 4.863 4.320 0.011 0.000 0.219 114 A C 1.912 179.543 177.584 0.078 0.000 1.158 114 A CA 0.697 52.729 52.037 -0.008 0.000 0.661 114 A CB -0.837 18.165 19.000 0.004 0.000 0.801 114 A HN 1.488 nan 8.150 nan 0.000 0.452 115 G N -3.215 105.705 108.800 0.201 0.000 2.247 115 G HA2 0.407 4.374 3.960 0.011 0.000 0.111 115 G HA3 0.407 4.374 3.960 0.011 0.000 0.111 115 G C 0.981 176.226 174.900 0.575 0.000 1.045 115 G CA 0.363 45.704 45.100 0.402 0.000 0.715 115 G HN 1.994 nan 8.290 nan 0.000 0.485 116 G N -0.923 108.223 108.800 0.577 0.000 2.141 116 G HA2 -0.078 3.889 3.960 0.011 0.000 0.164 116 G HA3 -0.078 3.889 3.960 0.011 0.000 0.164 116 G C 0.468 175.635 174.900 0.444 0.000 1.009 116 G CA -0.064 45.353 45.100 0.527 0.000 0.677 116 G HN 1.265 nan 8.290 nan 0.000 0.508 117 L N 1.907 123.236 121.223 0.175 0.000 2.559 117 L HA 0.201 4.547 4.340 0.011 0.000 0.282 117 L C -0.918 175.987 176.870 0.058 0.000 1.232 117 L CA -0.986 53.735 54.840 -0.198 0.000 0.885 117 L CB 0.273 42.136 42.059 -0.327 0.000 1.131 117 L HN 0.096 nan 8.230 nan 0.000 0.498 118 P HA -0.032 nan 4.420 nan 0.000 0.271 118 P C 0.535 177.896 177.300 0.101 0.000 1.218 118 P CA -0.510 62.682 63.100 0.152 0.000 0.780 118 P CB 1.075 32.912 31.700 0.229 0.000 0.901 119 L N 1.699 122.976 121.223 0.090 0.000 2.010 119 L HA -0.197 4.149 4.340 0.011 0.000 0.219 119 L C 0.914 177.805 176.870 0.036 0.000 1.077 119 L CA 2.092 56.967 54.840 0.059 0.000 0.773 119 L CB -0.755 41.354 42.059 0.084 0.000 0.892 119 L HN 0.394 nan 8.230 nan 0.000 0.436 120 Q N -0.617 119.204 119.800 0.036 0.000 2.297 120 Q HA 0.397 4.743 4.340 0.011 0.000 0.268 120 Q C -0.796 175.167 176.000 -0.062 0.000 1.045 120 Q CA -0.919 54.881 55.803 -0.005 0.000 0.861 120 Q CB 1.944 30.676 28.738 -0.011 0.000 1.344 120 Q HN -0.007 nan 8.270 nan 0.000 0.452 121 V N 3.285 123.122 119.914 -0.128 0.000 2.470 121 V HA 0.122 4.249 4.120 0.011 0.000 0.276 121 V C -1.994 173.893 176.094 -0.345 0.000 1.040 121 V CA -1.231 60.859 62.300 -0.349 0.000 1.008 121 V CB 0.313 31.976 31.823 -0.267 0.000 0.990 121 V HN 0.573 nan 8.190 nan 0.000 0.477 122 P HA -0.016 nan 4.420 nan 0.000 0.263 122 P C 0.551 177.727 177.300 -0.207 0.000 1.175 122 P CA 0.115 63.043 63.100 -0.287 0.000 0.761 122 P CB 0.421 31.933 31.700 -0.314 0.000 0.794 123 D N 2.865 123.198 120.400 -0.113 0.000 2.218 123 D HA -0.175 4.471 4.640 0.011 0.000 0.204 123 D C 0.791 177.054 176.300 -0.062 0.000 0.976 123 D CA 1.275 55.232 54.000 -0.072 0.000 0.853 123 D CB -0.290 40.488 40.800 -0.037 0.000 0.939 123 D HN 0.426 nan 8.370 nan 0.000 0.481 124 E N 0.466 120.628 120.200 -0.064 0.000 2.347 124 E HA 0.017 4.374 4.350 0.011 0.000 0.196 124 E C 0.421 176.992 176.600 -0.049 0.000 1.008 124 E CA 0.064 56.438 56.400 -0.042 0.000 0.852 124 E CB 0.113 29.797 29.700 -0.027 0.000 0.783 124 E HN 0.115 nan 8.360 nan 0.000 0.505 125 V N 2.000 121.857 119.914 -0.096 0.000 2.403 125 V HA 0.011 4.137 4.120 0.011 0.000 0.265 125 V C 0.857 176.918 176.094 -0.055 0.000 1.034 125 V CA 0.556 62.800 62.300 -0.093 0.000 1.036 125 V CB 0.768 32.461 31.823 -0.217 0.000 1.032 125 V HN 0.129 nan 8.190 nan 0.000 0.478 126 K N 2.469 122.859 120.400 -0.016 0.000 2.363 126 K HA 0.163 4.489 4.320 0.011 0.000 0.215 126 K C 1.236 177.844 176.600 0.013 0.000 1.179 126 K CA 0.503 56.787 56.287 -0.005 0.000 0.856 126 K CB 0.246 32.745 32.500 -0.000 0.000 1.371 126 K HN 0.695 nan 8.250 nan 0.000 0.455 127 S N -0.107 115.610 115.700 0.027 0.000 2.617 127 S HA 0.094 4.570 4.470 0.011 0.000 0.259 127 S C 1.078 175.716 174.600 0.064 0.000 1.301 127 S CA -0.294 57.930 58.200 0.040 0.000 0.984 127 S CB 1.461 64.687 63.200 0.043 0.000 0.954 127 S HN 0.093 nan 8.310 nan 0.000 0.572 128 S N 0.922 116.663 115.700 0.069 0.000 2.383 128 S HA -0.073 4.404 4.470 0.011 0.000 0.227 128 S C 2.172 176.874 174.600 0.170 0.000 1.026 128 S CA 1.324 59.587 58.200 0.104 0.000 0.981 128 S CB -0.690 62.552 63.200 0.069 0.000 0.818 128 S HN 0.849 nan 8.310 nan 0.000 0.472 129 S N 1.697 117.475 115.700 0.130 0.000 2.406 129 S HA -0.059 4.418 4.470 0.011 0.000 0.228 129 S C 1.290 175.967 174.600 0.129 0.000 1.020 129 S CA 0.790 59.068 58.200 0.131 0.000 0.965 129 S CB -0.442 62.811 63.200 0.088 0.000 0.798 129 S HN 0.316 nan 8.310 nan 0.000 0.488 130 D N 1.653 122.120 120.400 0.111 0.000 2.104 130 D HA -0.047 4.600 4.640 0.011 0.000 0.194 130 D C 1.804 178.201 176.300 0.161 0.000 0.994 130 D CA 0.714 54.778 54.000 0.106 0.000 0.830 130 D CB -0.435 40.404 40.800 0.064 0.000 0.959 130 D HN 0.251 nan 8.370 nan 0.000 0.452 131 L N 0.354 121.702 121.223 0.207 0.000 2.056 131 L HA -0.062 4.285 4.340 0.011 0.000 0.207 131 L C 2.133 179.298 176.870 0.490 0.000 1.078 131 L CA 1.055 56.097 54.840 0.337 0.000 0.749 131 L CB -0.663 41.605 42.059 0.348 0.000 0.901 131 L HN 0.037 nan 8.230 nan 0.000 0.433 132 L N -0.458 121.022 121.223 0.428 0.000 2.012 132 L HA -0.213 4.134 4.340 0.011 0.000 0.210 132 L C 2.629 179.533 176.870 0.056 0.000 1.073 132 L CA 1.729 56.674 54.840 0.175 0.000 0.748 132 L CB -0.613 41.520 42.059 0.123 0.000 0.891 132 L HN 0.197 nan 8.230 nan 0.000 0.431 133 R N -1.344 119.224 120.500 0.113 0.000 2.080 133 R HA -0.221 4.125 4.340 0.011 0.000 0.236 133 R C 2.251 178.628 176.300 0.128 0.000 1.137 133 R CA 1.965 58.121 56.100 0.093 0.000 0.943 133 R CB -0.896 29.465 30.300 0.100 0.000 0.846 133 R HN 0.444 nan 8.270 nan 0.000 0.431 134 F N 0.623 120.585 119.950 0.020 0.000 2.065 134 F HA -0.300 4.233 4.527 0.010 0.000 0.298 134 F C 1.780 177.589 175.800 0.015 0.000 1.112 134 F CA 1.539 59.518 58.000 -0.035 0.000 1.212 134 F CB -0.517 38.388 39.000 -0.157 0.000 0.975 134 F HN -0.028 nan 8.300 nan 0.000 0.476 135 Y N 1.099 121.374 120.300 -0.042 0.000 2.242 135 Y HA -0.219 4.337 4.550 0.011 0.000 0.291 135 Y C 2.730 178.727 175.900 0.162 0.000 1.137 135 Y CA 1.749 59.834 58.100 -0.024 0.000 1.181 135 Y CB -1.185 37.226 38.460 -0.082 0.000 0.989 135 Y HN 0.371 nan 8.280 nan 0.000 0.527 136 Q N -0.617 119.252 119.800 0.115 0.000 2.369 136 Q HA -0.130 4.217 4.340 0.011 0.000 0.206 136 Q C 1.127 177.219 176.000 0.154 0.000 0.963 136 Q CA 1.671 57.547 55.803 0.123 0.000 0.894 136 Q CB -0.524 28.187 28.738 -0.045 0.000 0.965 136 Q HN 0.494 nan 8.270 nan 0.000 0.475 137 N N -0.418 118.339 118.700 0.096 0.000 2.392 137 N HA 0.031 4.778 4.740 0.011 0.000 0.177 137 N C -0.532 174.999 175.510 0.035 0.000 1.066 137 N CA -0.264 52.816 53.050 0.050 0.000 0.895 137 N CB 0.192 38.702 38.487 0.037 0.000 0.988 137 N HN 0.327 nan 8.380 nan 0.000 0.457 138 W N 2.688 123.884 121.300 -0.173 0.000 2.223 138 W HA 0.082 4.748 4.660 0.010 0.000 0.334 138 W C -0.628 175.800 176.519 -0.153 0.000 1.334 138 W CA 0.007 57.223 57.345 -0.214 0.000 1.246 138 W CB 0.550 29.831 29.460 -0.297 0.000 1.184 138 W HN -0.041 nan 8.180 nan 0.000 0.563 139 Q N 8.039 127.285 119.800 -0.923 0.000 2.331 139 Q HA 0.336 4.682 4.340 0.011 0.000 0.267 139 Q C -2.110 172.967 176.000 -1.539 0.000 1.006 139 Q CA -2.120 53.032 55.803 -1.084 0.000 0.818 139 Q CB 1.373 29.780 28.738 -0.553 0.000 1.276 139 Q HN 0.367 nan 8.270 nan 0.000 0.450 140 P HA 0.084 nan 4.420 nan 0.000 0.271 140 P C -0.151 176.757 177.300 -0.653 0.000 1.216 140 P CA 0.062 62.520 63.100 -1.070 0.000 0.776 140 P CB 0.851 32.111 31.700 -0.734 0.000 0.881 141 A N 2.998 125.435 122.820 -0.639 0.000 2.119 141 A HA 0.078 4.404 4.320 0.011 0.000 0.216 141 A C 0.339 177.221 177.584 -1.169 0.000 1.152 141 A CA 0.700 52.091 52.037 -1.076 0.000 0.708 141 A CB -0.244 17.700 19.000 -1.760 0.000 0.805 141 A HN 0.584 nan 8.150 nan 0.000 0.460 142 W N -2.999 118.247 121.300 -0.091 0.000 3.075 142 W HA 0.605 5.273 4.660 0.013 0.000 0.334 142 W C 0.073 176.532 176.519 -0.099 0.000 1.243 142 W CA -1.281 56.015 57.345 -0.082 0.000 1.170 142 W CB 0.867 30.291 29.460 -0.061 0.000 1.452 142 W HN 0.116 nan 8.180 nan 0.000 0.572 143 A N 2.189 125.099 122.820 0.150 0.000 2.492 143 A HA 0.396 4.722 4.320 0.011 0.000 0.236 143 A C -2.247 175.343 177.584 0.010 0.000 1.078 143 A CA -0.457 51.610 52.037 0.050 0.000 0.773 143 A CB -0.875 18.153 19.000 0.046 0.000 1.023 143 A HN 0.138 nan 8.150 nan 0.000 0.504 144 P HA 0.309 nan 4.420 nan 0.000 0.271 144 P C 0.726 177.835 177.300 -0.319 0.000 1.216 144 P CA 1.615 64.540 63.100 -0.292 0.000 0.771 144 P CB 0.632 32.161 31.700 -0.285 0.000 0.864 145 G N 2.212 110.712 108.800 -0.500 0.000 2.273 145 G HA2 -0.265 3.701 3.960 0.011 0.000 0.280 145 G HA3 -0.265 3.701 3.960 0.011 0.000 0.280 145 G C 0.650 175.469 174.900 -0.135 0.000 1.047 145 G CA 0.755 45.740 45.100 -0.192 0.000 0.869 145 G HN 0.637 nan 8.290 nan 0.000 0.502 146 T N -5.086 109.344 114.554 -0.207 0.000 2.987 146 T HA 0.424 4.780 4.350 0.011 0.000 0.248 146 T C 0.573 175.095 174.700 -0.296 0.000 0.997 146 T CA 0.734 62.739 62.100 -0.158 0.000 1.013 146 T CB 0.676 69.501 68.868 -0.072 0.000 1.077 146 T HN 0.328 nan 8.240 nan 0.000 0.483 147 Q N 0.785 120.349 119.800 -0.394 0.000 2.389 147 Q HA 0.488 4.835 4.340 0.011 0.000 0.277 147 Q C -1.396 174.354 176.000 -0.416 0.000 1.082 147 Q CA -0.586 54.907 55.803 -0.517 0.000 0.810 147 Q CB 3.154 31.292 28.738 -1.001 0.000 1.374 147 Q HN 0.338 nan 8.270 nan 0.000 0.422 148 R N 1.932 122.228 120.500 -0.339 0.000 2.255 148 R HA 0.554 4.900 4.340 0.011 0.000 0.326 148 R C -1.292 174.950 176.300 -0.097 0.000 0.986 148 R CA -0.605 55.387 56.100 -0.180 0.000 0.847 148 R CB 0.561 30.793 30.300 -0.113 0.000 1.111 148 R HN 0.463 nan 8.270 nan 0.000 0.452 149 L N 5.989 127.222 121.223 0.017 0.000 2.427 149 L HA 0.262 4.608 4.340 0.011 0.000 0.264 149 L C -1.381 175.503 176.870 0.023 0.000 0.989 149 L CA -0.695 54.184 54.840 0.065 0.000 0.865 149 L CB 0.987 43.160 42.059 0.191 0.000 1.209 149 L HN 0.615 nan 8.230 nan 0.000 0.430 150 Y N 4.708 124.861 120.300 -0.245 0.000 2.881 150 Y HA 0.338 4.895 4.550 0.011 0.000 0.335 150 Y C 0.090 175.773 175.900 -0.362 0.000 1.263 150 Y CA 1.004 58.734 58.100 -0.617 0.000 1.572 150 Y CB 0.434 38.625 38.460 -0.450 0.000 1.237 150 Y HN 0.807 nan 8.280 nan 0.000 0.568 151 A N 5.906 128.236 122.820 -0.817 0.000 2.480 151 A HA 0.269 4.595 4.320 0.011 0.000 0.289 151 A C -0.081 177.358 177.584 -0.242 0.000 1.044 151 A CA -0.885 50.972 52.037 -0.300 0.000 0.761 151 A CB 0.736 19.713 19.000 -0.039 0.000 1.289 151 A HN 0.815 nan 8.150 nan 0.000 0.401 152 N N 1.213 119.814 118.700 -0.165 0.000 2.223 152 N HA -0.148 4.599 4.740 0.011 0.000 0.185 152 N C 1.955 177.487 175.510 0.036 0.000 1.016 152 N CA 1.882 54.895 53.050 -0.063 0.000 0.863 152 N CB 0.003 38.472 38.487 -0.030 0.000 0.983 152 N HN 0.841 nan 8.380 nan 0.000 0.429 153 S N -0.958 114.791 115.700 0.081 0.000 2.522 153 S HA 0.074 4.551 4.470 0.011 0.000 0.227 153 S C 2.013 176.766 174.600 0.256 0.000 0.986 153 S CA 0.654 58.982 58.200 0.214 0.000 0.929 153 S CB 0.105 63.454 63.200 0.249 0.000 0.769 153 S HN 0.143 nan 8.310 nan 0.000 0.529 154 S N 1.127 116.922 115.700 0.158 0.000 2.339 154 S HA 0.262 4.738 4.470 0.011 0.000 0.213 154 S C 1.605 176.293 174.600 0.146 0.000 1.033 154 S CA 0.594 58.886 58.200 0.155 0.000 0.950 154 S CB -0.469 62.838 63.200 0.178 0.000 0.893 154 S HN 0.592 nan 8.310 nan 0.000 0.492 155 I N 1.041 121.697 120.570 0.143 0.000 2.617 155 I HA 0.075 4.251 4.170 0.011 0.000 0.256 155 I C 2.097 178.287 176.117 0.122 0.000 1.167 155 I CA 0.893 62.268 61.300 0.125 0.000 1.469 155 I CB -0.553 37.502 38.000 0.092 0.000 1.098 155 I HN 0.460 nan 8.210 nan 0.000 0.436 156 G N 1.211 110.050 108.800 0.065 0.000 2.446 156 G HA2 -0.305 3.662 3.960 0.011 0.000 0.217 156 G HA3 -0.305 3.662 3.960 0.011 0.000 0.217 156 G C 1.533 176.400 174.900 -0.055 0.000 1.168 156 G CA 0.931 46.016 45.100 -0.026 0.000 0.771 156 G HN 0.382 nan 8.290 nan 0.000 0.551 157 L N -0.338 120.904 121.223 0.032 0.000 2.093 157 L HA 0.175 4.522 4.340 0.011 0.000 0.208 157 L C 2.435 179.280 176.870 -0.043 0.000 1.085 157 L CA 1.440 56.251 54.840 -0.048 0.000 0.755 157 L CB -0.674 41.316 42.059 -0.115 0.000 0.904 157 L HN 0.238 nan 8.230 nan 0.000 0.435 158 F N 0.392 120.292 119.950 -0.083 0.000 2.095 158 F HA -0.105 4.429 4.527 0.012 0.000 0.298 158 F C 2.172 177.915 175.800 -0.096 0.000 1.104 158 F CA 1.796 59.747 58.000 -0.081 0.000 1.232 158 F CB -1.034 37.928 39.000 -0.063 0.000 0.987 158 F HN 0.120 nan 8.300 nan 0.000 0.475 159 G N -0.118 108.593 108.800 -0.149 0.000 2.491 159 G HA2 -0.304 3.663 3.960 0.011 0.000 0.218 159 G HA3 -0.304 3.663 3.960 0.011 0.000 0.218 159 G C 1.802 176.531 174.900 -0.285 0.000 1.180 159 G CA 1.128 46.086 45.100 -0.237 0.000 0.774 159 G HN 0.661 nan 8.290 nan 0.000 0.562 160 A N 0.014 122.634 122.820 -0.333 0.000 2.014 160 A HA 0.239 4.566 4.320 0.011 0.000 0.218 160 A C 2.406 179.822 177.584 -0.279 0.000 1.163 160 A CA 1.089 52.952 52.037 -0.291 0.000 0.652 160 A CB -0.220 18.589 19.000 -0.318 0.000 0.808 160 A HN 0.373 nan 8.150 nan 0.000 0.449 161 L N -1.249 119.783 121.223 -0.318 0.000 2.209 161 L HA -0.004 4.343 4.340 0.011 0.000 0.207 161 L C 2.971 179.587 176.870 -0.425 0.000 1.094 161 L CA 0.710 55.362 54.840 -0.313 0.000 0.790 161 L CB -0.541 41.383 42.059 -0.224 0.000 0.932 161 L HN 0.372 nan 8.230 nan 0.000 0.447 162 A N 0.556 123.045 122.820 -0.551 0.000 1.978 162 A HA -0.165 4.161 4.320 0.011 0.000 0.220 162 A C 2.065 179.437 177.584 -0.353 0.000 1.170 162 A CA 2.032 53.709 52.037 -0.600 0.000 0.636 162 A CB -0.758 17.737 19.000 -0.841 0.000 0.810 162 A HN 0.348 nan 8.150 nan 0.000 0.448 163 V N -4.209 115.569 119.914 -0.227 0.000 3.596 163 V HA 0.131 4.257 4.120 0.011 0.000 0.289 163 V C 1.558 177.583 176.094 -0.115 0.000 1.336 163 V CA 0.541 62.756 62.300 -0.141 0.000 1.137 163 V CB -0.326 31.453 31.823 -0.074 0.000 0.966 163 V HN 0.195 nan 8.190 nan 0.000 0.428 164 K N 1.918 122.241 120.400 -0.128 0.000 1.985 164 K HA -0.012 4.315 4.320 0.011 0.000 0.210 164 K C 0.176 176.764 176.600 -0.020 0.000 1.047 164 K CA 1.967 58.214 56.287 -0.066 0.000 0.932 164 K CB -1.926 30.561 32.500 -0.021 0.000 0.716 164 K HN 0.470 nan 8.250 nan 0.000 0.439 165 P HA -0.095 nan 4.420 nan 0.000 0.220 165 P C 1.336 178.632 177.300 -0.006 0.000 1.148 165 P CA 1.364 64.483 63.100 0.033 0.000 0.803 165 P CB -0.072 31.671 31.700 0.071 0.000 0.782 166 S N -1.233 114.445 115.700 -0.035 0.000 2.474 166 S HA 0.035 4.511 4.470 0.011 0.000 0.235 166 S C 1.958 176.534 174.600 -0.040 0.000 0.997 166 S CA 1.036 59.210 58.200 -0.044 0.000 0.949 166 S CB -1.582 61.576 63.200 -0.069 0.000 0.766 166 S HN 0.296 nan 8.310 nan 0.000 0.517 167 G N 0.760 109.538 108.800 -0.037 0.000 2.220 167 G HA2 -0.279 3.687 3.960 0.011 0.000 0.269 167 G HA3 -0.279 3.687 3.960 0.011 0.000 0.269 167 G C 0.093 174.968 174.900 -0.042 0.000 0.977 167 G CA 0.734 45.813 45.100 -0.034 0.000 0.634 167 G HN 0.594 nan 8.290 nan 0.000 0.539 168 L N 1.482 122.673 121.223 -0.054 0.000 2.466 168 L HA 0.519 4.866 4.340 0.011 0.000 0.257 168 L C 1.567 178.405 176.870 -0.054 0.000 1.189 168 L CA -0.114 54.690 54.840 -0.060 0.000 0.813 168 L CB 0.888 42.897 42.059 -0.085 0.000 1.118 168 L HN 0.406 nan 8.230 nan 0.000 0.471 169 S N -0.037 115.636 115.700 -0.045 0.000 2.614 169 S HA 0.082 4.559 4.470 0.011 0.000 0.265 169 S C 0.740 175.337 174.600 -0.006 0.000 1.303 169 S CA -0.469 57.721 58.200 -0.016 0.000 1.000 169 S CB 0.528 63.722 63.200 -0.009 0.000 0.935 169 S HN 0.533 nan 8.310 nan 0.000 0.551 170 F N 1.517 121.396 119.950 -0.117 0.000 2.102 170 F HA -0.087 4.447 4.527 0.010 0.000 0.298 170 F C 2.485 178.200 175.800 -0.142 0.000 1.105 170 F CA 2.161 60.080 58.000 -0.135 0.000 1.239 170 F CB -0.578 38.346 39.000 -0.126 0.000 0.991 170 F HN 0.937 nan 8.300 nan 0.000 0.474 171 E N -0.304 119.876 120.200 -0.034 0.000 2.058 171 E HA -0.277 4.079 4.350 0.011 0.000 0.194 171 E C 2.204 178.677 176.600 -0.211 0.000 0.997 171 E CA 1.588 57.912 56.400 -0.126 0.000 0.801 171 E CB -0.439 29.272 29.700 0.018 0.000 0.746 171 E HN 0.342 nan 8.360 nan 0.000 0.450 172 Q N 0.164 119.879 119.800 -0.142 0.000 2.050 172 Q HA -0.101 4.245 4.340 0.011 0.000 0.202 172 Q C 2.228 178.098 176.000 -0.217 0.000 0.980 172 Q CA 1.859 57.577 55.803 -0.140 0.000 0.840 172 Q CB -0.668 28.018 28.738 -0.087 0.000 0.898 172 Q HN 0.468 nan 8.270 nan 0.000 0.424 173 A N 0.206 122.873 122.820 -0.255 0.000 1.933 173 A HA -0.190 4.136 4.320 0.011 0.000 0.218 173 A C 2.106 179.434 177.584 -0.426 0.000 1.175 173 A CA 1.786 53.650 52.037 -0.288 0.000 0.628 173 A CB -0.468 18.381 19.000 -0.252 0.000 0.814 173 A HN 0.386 nan 8.150 nan 0.000 0.444 174 M N -0.527 118.682 119.600 -0.652 0.000 2.086 174 M HA -0.177 4.310 4.480 0.011 0.000 0.261 174 M C 2.157 177.878 176.300 -0.966 0.000 1.067 174 M CA 2.001 56.764 55.300 -0.894 0.000 1.116 174 M CB -0.558 31.339 32.600 -1.172 0.000 1.348 174 M HN 0.504 nan 8.290 nan 0.000 0.407 175 Q N -0.943 118.436 119.800 -0.701 0.000 2.096 175 Q HA -0.178 4.168 4.340 0.011 0.000 0.204 175 Q C 1.910 177.754 176.000 -0.260 0.000 0.982 175 Q CA 2.515 58.064 55.803 -0.423 0.000 0.850 175 Q CB -0.210 28.436 28.738 -0.154 0.000 0.901 175 Q HN 0.794 nan 8.270 nan 0.000 0.422 176 T N -3.178 111.240 114.554 -0.227 0.000 3.044 176 T HA 0.092 4.448 4.350 0.011 0.000 0.255 176 T C 1.576 176.201 174.700 -0.125 0.000 1.073 176 T CA 0.113 62.131 62.100 -0.136 0.000 1.125 176 T CB 0.074 68.879 68.868 -0.105 0.000 0.908 176 T HN 0.171 nan 8.240 nan 0.000 0.480 177 R N 0.104 120.502 120.500 -0.171 0.000 2.265 177 R HA 0.378 4.725 4.340 0.011 0.000 0.194 177 R C 1.511 177.758 176.300 -0.089 0.000 0.931 177 R CA 0.291 56.320 56.100 -0.118 0.000 1.032 177 R CB 0.375 30.600 30.300 -0.126 0.000 0.980 177 R HN 0.298 nan 8.270 nan 0.000 0.497 178 V N -1.041 118.780 119.914 -0.155 0.000 3.054 178 V HA 0.031 4.158 4.120 0.011 0.000 0.227 178 V C 1.362 177.519 176.094 0.106 0.000 1.252 178 V CA 0.466 62.749 62.300 -0.027 0.000 1.279 178 V CB -0.294 31.495 31.823 -0.056 0.000 1.118 178 V HN -0.024 nan 8.190 nan 0.000 0.504 179 F N 1.502 121.388 119.950 -0.107 0.000 2.102 179 F HA -0.110 4.423 4.527 0.010 0.000 0.298 179 F C 2.594 178.318 175.800 -0.125 0.000 1.105 179 F CA 1.371 59.271 58.000 -0.167 0.000 1.239 179 F CB -1.204 37.594 39.000 -0.335 0.000 0.991 179 F HN 0.192 nan 8.300 nan 0.000 0.474 180 Q N -0.132 119.705 119.800 0.063 0.000 2.020 180 Q HA -0.147 4.200 4.340 0.011 0.000 0.202 180 Q C -0.369 175.645 176.000 0.022 0.000 0.982 180 Q CA 1.792 57.599 55.803 0.008 0.000 0.838 180 Q CB -1.535 27.190 28.738 -0.023 0.000 0.899 180 Q HN 0.260 nan 8.270 nan 0.000 0.423 181 P HA -0.133 nan 4.420 nan 0.000 0.222 181 P C 0.555 177.890 177.300 0.059 0.000 1.147 181 P CA 1.172 64.292 63.100 0.033 0.000 0.790 181 P CB 0.087 31.805 31.700 0.030 0.000 0.780 182 L N -1.391 119.893 121.223 0.101 0.000 2.607 182 L HA 0.184 4.531 4.340 0.011 0.000 0.228 182 L C 0.342 177.268 176.870 0.094 0.000 1.123 182 L CA 0.025 54.942 54.840 0.129 0.000 0.890 182 L CB -0.509 41.701 42.059 0.252 0.000 1.103 182 L HN -0.071 nan 8.230 nan 0.000 0.468 183 K N 0.861 121.293 120.400 0.053 0.000 3.096 183 K HA -0.169 4.158 4.320 0.011 0.000 0.266 183 K C -0.304 176.296 176.600 -0.000 0.000 1.043 183 K CA 0.406 56.704 56.287 0.018 0.000 0.758 183 K CB -1.805 30.708 32.500 0.022 0.000 1.260 183 K HN 0.316 nan 8.250 nan 0.000 0.481 184 L N 1.228 122.434 121.223 -0.028 0.000 2.397 184 L HA 0.166 4.512 4.340 0.011 0.000 0.263 184 L C 1.044 177.722 176.870 -0.320 0.000 1.136 184 L CA -0.538 54.216 54.840 -0.142 0.000 1.019 184 L CB 0.226 42.183 42.059 -0.170 0.000 1.352 184 L HN 0.169 nan 8.230 nan 0.000 0.420 185 N N 0.111 118.654 118.700 -0.261 0.000 2.412 185 N HA -0.003 4.744 4.740 0.011 0.000 0.184 185 N C 0.647 175.688 175.510 -0.782 0.000 1.101 185 N CA 0.638 53.428 53.050 -0.433 0.000 0.881 185 N CB 0.358 38.678 38.487 -0.279 0.000 0.969 185 N HN 0.544 nan 8.380 nan 0.000 0.459 186 H N -0.519 118.300 119.070 -0.417 0.000 2.562 186 H HA 0.268 4.830 4.556 0.011 0.000 0.249 186 H C -0.335 174.583 175.328 -0.682 0.000 1.195 186 H CA -0.056 55.784 56.048 -0.347 0.000 0.938 186 H CB 0.404 30.124 29.762 -0.069 0.000 1.891 186 H HN -0.139 nan 8.280 nan 0.000 0.595 187 T N 1.078 114.900 114.554 -1.220 0.000 2.812 187 T HA 0.320 4.676 4.350 0.011 0.000 0.282 187 T C -0.710 173.009 174.700 -1.635 0.000 0.990 187 T CA -0.503 60.813 62.100 -1.307 0.000 0.960 187 T CB 1.253 69.235 68.868 -1.477 0.000 0.948 187 T HN 0.259 nan 8.240 nan 0.000 0.438 188 W N 1.966 122.956 121.300 -0.517 0.000 3.032 188 W HA 0.578 5.245 4.660 0.012 0.000 0.335 188 W C 0.600 176.995 176.519 -0.207 0.000 1.154 188 W CA -0.874 56.309 57.345 -0.270 0.000 1.204 188 W CB 1.072 30.386 29.460 -0.243 0.000 1.416 188 W HN 0.485 nan 8.180 nan 0.000 0.521 189 I N 1.530 122.216 120.570 0.194 0.000 2.429 189 I HA -0.054 4.123 4.170 0.011 0.000 0.247 189 I C 0.410 176.565 176.117 0.064 0.000 1.099 189 I CA 0.847 62.208 61.300 0.103 0.000 1.422 189 I CB -0.033 38.046 38.000 0.131 0.000 1.112 189 I HN 0.285 nan 8.210 nan 0.000 0.430 190 N N 1.212 119.966 118.700 0.091 0.000 2.476 190 N HA 0.238 4.985 4.740 0.011 0.000 0.257 190 N C -0.887 174.554 175.510 -0.115 0.000 0.970 190 N CA -0.242 52.804 53.050 -0.007 0.000 0.938 190 N CB 2.123 40.604 38.487 -0.010 0.000 1.144 190 N HN -0.199 nan 8.380 nan 0.000 0.500 191 V N 4.773 124.564 119.914 -0.204 0.000 2.450 191 V HA 0.100 4.226 4.120 0.011 0.000 0.281 191 V C -1.492 174.332 176.094 -0.450 0.000 1.019 191 V CA -0.900 61.145 62.300 -0.425 0.000 1.062 191 V CB -0.020 31.578 31.823 -0.375 0.000 0.979 191 V HN 0.487 nan 8.190 nan 0.000 0.477 192 P HA 0.212 nan 4.420 nan 0.000 0.272 192 P C -2.219 174.888 177.300 -0.322 0.000 1.230 192 P CA -1.660 61.126 63.100 -0.524 0.000 0.788 192 P CB 0.362 31.622 31.700 -0.733 0.000 0.949 193 P HA -0.214 nan 4.420 nan 0.000 0.215 193 P C 1.418 178.652 177.300 -0.109 0.000 1.163 193 P CA 2.322 65.348 63.100 -0.122 0.000 0.894 193 P CB -0.579 31.066 31.700 -0.092 0.000 0.791 194 A N -0.655 122.090 122.820 -0.125 0.000 2.225 194 A HA -0.171 4.156 4.320 0.011 0.000 0.215 194 A C 1.972 179.516 177.584 -0.067 0.000 1.164 194 A CA 1.411 53.399 52.037 -0.080 0.000 0.710 194 A CB -0.731 18.227 19.000 -0.069 0.000 0.780 194 A HN 0.143 nan 8.150 nan 0.000 0.473 195 E N -1.120 119.006 120.200 -0.124 0.000 2.490 195 E HA 0.014 4.370 4.350 0.011 0.000 0.209 195 E C 1.280 177.851 176.600 -0.048 0.000 0.971 195 E CA 0.062 56.409 56.400 -0.088 0.000 0.988 195 E CB 0.127 29.706 29.700 -0.202 0.000 1.029 195 E HN 0.739 nan 8.360 nan 0.000 0.496 196 E N 1.461 121.633 120.200 -0.046 0.000 2.219 196 E HA -0.225 4.132 4.350 0.011 0.000 0.198 196 E C 1.906 178.532 176.600 0.044 0.000 0.998 196 E CA 1.650 58.060 56.400 0.016 0.000 0.818 196 E CB 0.021 29.722 29.700 0.002 0.000 0.741 196 E HN 0.216 nan 8.360 nan 0.000 0.477 197 K N -0.038 120.384 120.400 0.036 0.000 2.155 197 K HA -0.037 4.290 4.320 0.011 0.000 0.203 197 K C 1.505 178.142 176.600 0.063 0.000 1.052 197 K CA 1.223 57.542 56.287 0.053 0.000 0.948 197 K CB 0.037 32.564 32.500 0.045 0.000 0.728 197 K HN -0.044 nan 8.250 nan 0.000 0.448 198 N N 0.109 118.843 118.700 0.056 0.000 2.494 198 N HA -0.094 4.653 4.740 0.011 0.000 0.182 198 N C -0.473 175.081 175.510 0.075 0.000 1.076 198 N CA 0.355 53.439 53.050 0.057 0.000 0.908 198 N CB -0.036 38.477 38.487 0.043 0.000 0.967 198 N HN 0.201 nan 8.380 nan 0.000 0.449 199 Y N 2.928 123.164 120.300 -0.107 0.000 2.640 199 Y HA 0.307 4.864 4.550 0.011 0.000 0.355 199 Y C 0.287 176.077 175.900 -0.183 0.000 1.088 199 Y CA -1.709 56.276 58.100 -0.191 0.000 1.443 199 Y CB -0.929 37.353 38.460 -0.295 0.000 1.224 199 Y HN -0.050 nan 8.280 nan 0.000 0.516 200 A N 5.873 128.805 122.820 0.188 0.000 2.555 200 A HA 0.025 4.352 4.320 0.011 0.000 0.233 200 A C -0.364 177.327 177.584 0.178 0.000 1.060 200 A CA -0.152 51.969 52.037 0.140 0.000 0.759 200 A CB 0.048 19.063 19.000 0.024 0.000 0.995 200 A HN 0.854 nan 8.150 nan 0.000 0.506 201 W N 0.696 122.090 121.300 0.158 0.000 2.251 201 W HA 0.484 5.150 4.660 0.011 0.000 0.329 201 W C 0.886 177.234 176.519 -0.285 0.000 1.234 201 W CA 0.562 57.828 57.345 -0.132 0.000 1.228 201 W CB 1.061 30.248 29.460 -0.455 0.000 1.135 201 W HN 0.935 nan 8.180 nan 0.000 0.576 202 G N 1.211 109.911 108.800 -0.166 0.000 2.451 202 G HA2 0.545 4.511 3.960 0.011 0.000 0.303 202 G HA3 0.545 4.511 3.960 0.011 0.000 0.303 202 G C -2.185 172.408 174.900 -0.512 0.000 1.166 202 G CA -0.542 44.187 45.100 -0.619 0.000 0.884 202 G HN 0.422 nan 8.290 nan 0.000 0.514 203 Y N -0.158 120.068 120.300 -0.123 0.000 2.326 203 Y HA 0.505 5.062 4.550 0.011 0.000 0.329 203 Y C 0.417 176.317 175.900 0.001 0.000 0.973 203 Y CA -0.785 57.297 58.100 -0.030 0.000 1.162 203 Y CB 2.191 40.640 38.460 -0.019 0.000 1.147 203 Y HN 0.506 nan 8.280 nan 0.000 0.456 204 R N 2.687 123.256 120.500 0.114 0.000 2.439 204 R HA 0.335 4.681 4.340 0.011 0.000 0.310 204 R C -0.613 175.737 176.300 0.085 0.000 0.955 204 R CA -0.432 55.727 56.100 0.098 0.000 0.853 204 R CB 0.682 31.029 30.300 0.078 0.000 1.171 204 R HN 0.863 nan 8.270 nan 0.000 0.449 205 E N 2.915 123.164 120.200 0.082 0.000 2.228 205 E HA -0.266 4.091 4.350 0.011 0.000 0.213 205 E C 0.527 177.164 176.600 0.063 0.000 1.282 205 E CA 0.862 57.299 56.400 0.061 0.000 0.707 205 E CB -1.066 28.661 29.700 0.044 0.000 1.150 205 E HN 1.165 nan 8.360 nan 0.000 0.362 206 G N -0.137 108.719 108.800 0.094 0.000 2.189 206 G HA2 -0.379 3.587 3.960 0.011 0.000 0.267 206 G HA3 -0.379 3.587 3.960 0.011 0.000 0.267 206 G C 0.188 175.165 174.900 0.129 0.000 0.975 206 G CA 0.939 46.100 45.100 0.101 0.000 0.644 206 G HN 0.301 nan 8.290 nan 0.000 0.537 207 K N 0.358 120.817 120.400 0.098 0.000 2.156 207 K HA 0.708 5.034 4.320 0.011 0.000 0.254 207 K C 0.242 176.785 176.600 -0.095 0.000 0.950 207 K CA -0.115 56.177 56.287 0.007 0.000 0.849 207 K CB 1.944 34.428 32.500 -0.026 0.000 1.100 207 K HN 0.421 nan 8.250 nan 0.000 0.434 208 A N 2.085 124.738 122.820 -0.279 0.000 2.362 208 A HA 0.435 4.761 4.320 0.011 0.000 0.276 208 A C -0.126 177.277 177.584 -0.300 0.000 1.153 208 A CA -0.505 51.196 52.037 -0.560 0.000 0.813 208 A CB -0.046 18.442 19.000 -0.853 0.000 1.081 208 A HN 0.489 nan 8.150 nan 0.000 0.507 209 V N 1.067 120.913 119.914 -0.113 0.000 2.789 209 V HA 0.643 4.769 4.120 0.011 0.000 0.311 209 V C -0.654 175.604 176.094 0.272 0.000 1.073 209 V CA -0.763 61.595 62.300 0.096 0.000 0.921 209 V CB 1.282 33.158 31.823 0.089 0.000 1.009 209 V HN 0.927 nan 8.190 nan 0.000 0.426 210 H N 1.065 120.276 119.070 0.235 0.000 2.572 210 H HA 0.623 5.186 4.556 0.011 0.000 0.359 210 H C -0.368 175.041 175.328 0.135 0.000 1.134 210 H CA -1.036 55.077 56.048 0.109 0.000 1.187 210 H CB 2.333 31.996 29.762 -0.166 0.000 1.597 210 H HN 0.782 nan 8.280 nan 0.000 0.524 211 V N 2.696 122.778 119.914 0.280 0.000 2.720 211 V HA -0.082 4.044 4.120 0.011 0.000 0.307 211 V C -0.141 176.036 176.094 0.137 0.000 1.071 211 V CA 0.687 63.096 62.300 0.182 0.000 1.199 211 V CB 0.717 32.624 31.823 0.140 0.000 0.900 211 V HN 0.773 nan 8.190 nan 0.000 0.494 212 S N 8.349 124.113 115.700 0.106 0.000 2.665 212 S HA 0.386 4.862 4.470 0.011 0.000 0.230 212 S C -2.179 172.453 174.600 0.054 0.000 1.326 212 S CA -0.775 57.471 58.200 0.077 0.000 1.055 212 S CB 0.464 63.704 63.200 0.068 0.000 1.178 212 S HN 0.869 nan 8.310 nan 0.000 0.489 213 P HA 0.263 nan 4.420 nan 0.000 0.268 213 P C 0.473 177.781 177.300 0.014 0.000 1.204 213 P CA 0.042 63.158 63.100 0.028 0.000 0.768 213 P CB 0.738 32.452 31.700 0.023 0.000 0.842 214 G N 1.048 109.849 108.800 0.002 0.000 3.039 214 G HA2 0.576 4.543 3.960 0.011 0.000 0.159 214 G HA3 0.576 4.543 3.960 0.011 0.000 0.159 214 G C -0.790 174.096 174.900 -0.024 0.000 1.284 214 G CA -0.463 44.629 45.100 -0.013 0.000 0.996 214 G HN 0.661 nan 8.290 nan 0.000 0.592 215 A N -0.809 121.988 122.820 -0.038 0.000 2.488 215 A HA 0.513 4.840 4.320 0.011 0.000 0.249 215 A C 1.037 178.597 177.584 -0.040 0.000 1.083 215 A CA 0.001 52.016 52.037 -0.038 0.000 0.768 215 A CB -0.530 18.445 19.000 -0.043 0.000 1.017 215 A HN 1.378 nan 8.150 nan 0.000 0.496 216 L N 0.962 122.154 121.223 -0.051 0.000 4.179 216 L HA -0.276 4.070 4.340 0.011 0.000 0.418 216 L C 0.694 177.509 176.870 -0.091 0.000 1.168 216 L CA 0.648 55.435 54.840 -0.087 0.000 0.972 216 L CB -1.510 40.527 42.059 -0.036 0.000 2.005 216 L HN 0.785 nan 8.230 nan 0.000 0.935 217 D N 0.244 120.608 120.400 -0.059 0.000 2.183 217 D HA -0.011 4.635 4.640 0.011 0.000 0.203 217 D C 2.025 178.305 176.300 -0.034 0.000 0.969 217 D CA 1.329 55.310 54.000 -0.032 0.000 0.842 217 D CB 0.236 41.033 40.800 -0.006 0.000 0.957 217 D HN 0.587 nan 8.370 nan 0.000 0.484 218 A N 1.164 123.952 122.820 -0.052 0.000 1.883 218 A HA -0.228 4.099 4.320 0.011 0.000 0.217 218 A C 2.078 179.621 177.584 -0.068 0.000 1.186 218 A CA 1.658 53.694 52.037 -0.001 0.000 0.624 218 A CB -0.461 18.569 19.000 0.049 0.000 0.822 218 A HN 0.092 nan 8.150 nan 0.000 0.444 219 E N -0.424 119.527 120.200 -0.416 0.000 2.152 219 E HA 0.088 4.444 4.350 0.011 0.000 0.192 219 E C 2.022 178.532 176.600 -0.150 0.000 0.983 219 E CA 1.280 57.297 56.400 -0.638 0.000 0.818 219 E CB -0.249 28.993 29.700 -0.763 0.000 0.758 219 E HN 0.604 nan 8.360 nan 0.000 0.467 220 A N -0.713 122.062 122.820 -0.075 0.000 2.014 220 A HA 0.410 4.736 4.320 0.011 0.000 0.210 220 A C 1.712 179.327 177.584 0.051 0.000 1.188 220 A CA 0.889 52.928 52.037 0.003 0.000 0.731 220 A CB 0.411 19.406 19.000 -0.009 0.000 0.858 220 A HN 0.264 nan 8.150 nan 0.000 0.464 221 G N -1.612 107.217 108.800 0.048 0.000 5.103 221 G HA2 0.361 4.328 3.960 0.011 0.000 0.233 221 G HA3 0.361 4.328 3.960 0.011 0.000 0.233 221 G C 0.668 175.596 174.900 0.046 0.000 0.910 221 G CA 0.680 45.820 45.100 0.066 0.000 0.763 221 G HN 0.712 nan 8.290 nan 0.000 0.290 222 G N 0.306 109.132 108.800 0.044 0.000 3.189 222 G HA2 0.378 4.345 3.960 0.011 0.000 0.225 222 G HA3 0.378 4.345 3.960 0.011 0.000 0.225 222 G C 0.298 175.191 174.900 -0.012 0.000 1.159 222 G CA 0.090 45.204 45.100 0.024 0.000 0.763 222 G HN 0.312 nan 8.290 nan 0.000 0.549 223 V N 0.506 120.396 119.914 -0.040 0.000 2.546 223 V HA 0.425 4.551 4.120 0.011 0.000 0.284 223 V C -0.311 175.657 176.094 -0.209 0.000 1.050 223 V CA -0.445 61.763 62.300 -0.154 0.000 0.981 223 V CB 1.460 33.111 31.823 -0.287 0.000 0.990 223 V HN 0.151 nan 8.190 nan 0.000 0.474 224 K N 2.555 122.789 120.400 -0.278 0.000 2.324 224 K HA 0.780 5.107 4.320 0.011 0.000 0.253 224 K C -0.585 175.833 176.600 -0.304 0.000 0.932 224 K CA -0.191 55.911 56.287 -0.308 0.000 0.799 224 K CB 2.039 34.271 32.500 -0.447 0.000 1.154 224 K HN 0.710 nan 8.250 nan 0.000 0.425 225 S N 0.442 116.026 115.700 -0.193 0.000 2.596 225 S HA 0.601 5.077 4.470 0.011 0.000 0.270 225 S C -1.084 173.534 174.600 0.029 0.000 1.155 225 S CA -0.724 57.375 58.200 -0.169 0.000 0.827 225 S CB 0.979 64.033 63.200 -0.243 0.000 1.130 225 S HN 0.662 nan 8.310 nan 0.000 0.467 226 T N 0.606 115.181 114.554 0.034 0.000 2.902 226 T HA 0.486 4.842 4.350 0.011 0.000 0.280 226 T C 1.329 176.117 174.700 0.146 0.000 0.992 226 T CA -0.535 61.643 62.100 0.129 0.000 1.015 226 T CB 0.732 69.626 68.868 0.044 0.000 1.044 226 T HN 0.475 nan 8.240 nan 0.000 0.520 227 I N 0.772 121.454 120.570 0.187 0.000 2.335 227 I HA -0.089 4.088 4.170 0.011 0.000 0.251 227 I C 2.328 178.588 176.117 0.239 0.000 1.129 227 I CA 1.482 62.905 61.300 0.205 0.000 1.402 227 I CB -0.608 37.544 38.000 0.253 0.000 1.069 227 I HN 0.798 nan 8.210 nan 0.000 0.424 228 E N -0.055 120.199 120.200 0.091 0.000 2.028 228 E HA -0.213 4.144 4.350 0.011 0.000 0.191 228 E C 1.755 178.439 176.600 0.140 0.000 0.988 228 E CA 1.443 57.893 56.400 0.084 0.000 0.799 228 E CB -0.200 29.433 29.700 -0.112 0.000 0.755 228 E HN 0.476 nan 8.360 nan 0.000 0.447 229 D N 0.235 120.684 120.400 0.082 0.000 2.144 229 D HA -0.141 4.505 4.640 0.011 0.000 0.199 229 D C 1.853 178.259 176.300 0.175 0.000 0.984 229 D CA 0.985 55.031 54.000 0.076 0.000 0.834 229 D CB -0.027 40.745 40.800 -0.045 0.000 0.955 229 D HN 0.079 nan 8.370 nan 0.000 0.465 230 M N 0.249 119.966 119.600 0.195 0.000 2.175 230 M HA 0.011 4.497 4.480 0.011 0.000 0.264 230 M C 2.286 178.754 176.300 0.280 0.000 1.063 230 M CA 0.723 56.197 55.300 0.289 0.000 1.119 230 M CB -1.155 31.589 32.600 0.240 0.000 1.377 230 M HN -0.019 nan 8.290 nan 0.000 0.415 231 A N 0.176 123.139 122.820 0.238 0.000 1.883 231 A HA -0.219 4.108 4.320 0.011 0.000 0.217 231 A C 2.395 180.044 177.584 0.108 0.000 1.186 231 A CA 2.111 54.247 52.037 0.165 0.000 0.624 231 A CB -0.775 18.350 19.000 0.209 0.000 0.822 231 A HN 0.494 nan 8.150 nan 0.000 0.444 232 R N -1.486 119.102 120.500 0.148 0.000 2.092 232 R HA -0.161 4.185 4.340 0.011 0.000 0.231 232 R C 2.157 178.545 176.300 0.146 0.000 1.119 232 R CA 1.375 57.543 56.100 0.112 0.000 0.970 232 R CB -0.398 29.975 30.300 0.122 0.000 0.864 232 R HN 0.829 nan 8.270 nan 0.000 0.440 233 W N 0.744 122.060 121.300 0.026 0.000 2.338 233 W HA -0.212 4.457 4.660 0.014 0.000 0.304 233 W C 1.428 177.887 176.519 -0.100 0.000 1.212 233 W CA 1.383 58.737 57.345 0.014 0.000 1.264 233 W CB -0.079 29.441 29.460 0.099 0.000 1.142 233 W HN -0.014 nan 8.180 nan 0.000 0.512 234 V N 1.407 121.251 119.914 -0.116 0.000 2.343 234 V HA -0.351 3.776 4.120 0.011 0.000 0.247 234 V C 2.415 178.190 176.094 -0.533 0.000 1.051 234 V CA 2.304 64.341 62.300 -0.438 0.000 1.036 234 V CB -1.112 30.572 31.823 -0.231 0.000 0.654 234 V HN 0.254 nan 8.190 nan 0.000 0.451 235 Q N 0.030 119.658 119.800 -0.288 0.000 2.096 235 Q HA -0.187 4.159 4.340 0.011 0.000 0.204 235 Q C 2.421 178.232 176.000 -0.315 0.000 0.982 235 Q CA 2.010 57.656 55.803 -0.263 0.000 0.850 235 Q CB -0.296 28.358 28.738 -0.139 0.000 0.901 235 Q HN 0.647 nan 8.270 nan 0.000 0.422 236 S N 0.797 116.314 115.700 -0.305 0.000 2.428 236 S HA -0.031 4.446 4.470 0.011 0.000 0.230 236 S C 1.437 175.771 174.600 -0.444 0.000 1.014 236 S CA 0.664 58.692 58.200 -0.288 0.000 0.957 236 S CB -0.060 63.038 63.200 -0.170 0.000 0.784 236 S HN 0.359 nan 8.310 nan 0.000 0.499 237 N N 1.190 119.453 118.700 -0.728 0.000 2.395 237 N HA 0.188 4.934 4.740 0.011 0.000 0.175 237 N C 1.574 176.572 175.510 -0.852 0.000 1.029 237 N CA 0.369 52.889 53.050 -0.884 0.000 0.897 237 N CB -0.101 37.603 38.487 -1.306 0.000 0.991 237 N HN 0.323 nan 8.380 nan 0.000 0.441 238 L N 0.674 121.378 121.223 -0.866 0.000 2.017 238 L HA -0.064 4.283 4.340 0.011 0.000 0.208 238 L C 0.819 177.512 176.870 -0.296 0.000 1.073 238 L CA 1.254 55.779 54.840 -0.524 0.000 0.745 238 L CB 0.009 41.812 42.059 -0.428 0.000 0.894 238 L HN -0.072 nan 8.230 nan 0.000 0.432 239 K N -0.921 119.315 120.400 -0.272 0.000 2.624 239 K HA 0.208 4.535 4.320 0.011 0.000 0.200 239 K C -1.946 174.558 176.600 -0.161 0.000 1.036 239 K CA -1.361 54.817 56.287 -0.182 0.000 1.029 239 K CB 1.514 33.923 32.500 -0.152 0.000 1.317 239 K HN -0.147 nan 8.250 nan 0.000 0.555 240 P HA -0.109 nan 4.420 nan 0.000 0.222 240 P C 0.799 178.051 177.300 -0.080 0.000 1.147 240 P CA 0.834 63.863 63.100 -0.119 0.000 0.790 240 P CB 0.287 31.924 31.700 -0.104 0.000 0.780 241 L N -0.936 120.242 121.223 -0.074 0.000 2.240 241 L HA -0.060 4.287 4.340 0.011 0.000 0.211 241 L C 1.338 178.177 176.870 -0.051 0.000 1.106 241 L CA 1.042 55.849 54.840 -0.055 0.000 0.793 241 L CB -0.947 41.081 42.059 -0.052 0.000 0.927 241 L HN -0.104 nan 8.230 nan 0.000 0.446 242 D N 0.634 120.997 120.400 -0.062 0.000 2.403 242 D HA 0.024 4.671 4.640 0.011 0.000 0.227 242 D C 0.522 176.796 176.300 -0.043 0.000 0.995 242 D CA 0.856 54.824 54.000 -0.054 0.000 0.928 242 D CB -0.146 40.614 40.800 -0.066 0.000 0.887 242 D HN 0.268 nan 8.370 nan 0.000 0.529 243 I N 0.945 121.490 120.570 -0.041 0.000 2.365 243 I HA 0.086 4.263 4.170 0.011 0.000 0.291 243 I C 1.213 177.319 176.117 -0.017 0.000 1.004 243 I CA -0.459 60.826 61.300 -0.025 0.000 1.311 243 I CB 1.337 39.323 38.000 -0.023 0.000 1.401 243 I HN -0.244 nan 8.210 nan 0.000 0.491 244 N N 3.386 122.080 118.700 -0.010 0.000 2.395 244 N HA -0.022 4.724 4.740 0.011 0.000 0.175 244 N C -0.063 175.445 175.510 -0.005 0.000 1.029 244 N CA 0.573 53.618 53.050 -0.008 0.000 0.897 244 N CB 0.124 38.607 38.487 -0.007 0.000 0.991 244 N HN 0.547 nan 8.380 nan 0.000 0.441 245 E N 0.875 121.075 120.200 0.000 0.000 2.152 245 E HA 0.155 4.511 4.350 0.011 0.000 0.285 245 E C 0.691 177.292 176.600 0.002 0.000 1.043 245 E CA -0.050 56.351 56.400 0.002 0.000 0.839 245 E CB 1.241 30.944 29.700 0.006 0.000 1.069 245 E HN 0.060 nan 8.360 nan 0.000 0.399 246 K N 1.117 121.517 120.400 0.000 0.000 2.026 246 K HA -0.164 4.162 4.320 0.011 0.000 0.208 246 K C 1.955 178.558 176.600 0.006 0.000 1.048 246 K CA 1.921 58.208 56.287 0.000 0.000 0.929 246 K CB -0.135 32.364 32.500 -0.001 0.000 0.713 246 K HN 0.624 nan 8.250 nan 0.000 0.439 247 T N 0.146 114.705 114.554 0.008 0.000 2.857 247 T HA -0.094 4.263 4.350 0.011 0.000 0.266 247 T C 1.882 176.597 174.700 0.024 0.000 1.048 247 T CA 0.690 62.798 62.100 0.014 0.000 1.139 247 T CB -0.270 68.604 68.868 0.009 0.000 0.874 247 T HN 0.024 nan 8.240 nan 0.000 0.455 248 L N 1.385 122.623 121.223 0.024 0.000 2.046 248 L HA -0.007 4.339 4.340 0.011 0.000 0.208 248 L C 2.830 179.722 176.870 0.038 0.000 1.077 248 L CA 1.924 56.789 54.840 0.042 0.000 0.747 248 L CB -1.034 41.053 42.059 0.046 0.000 0.896 248 L HN 0.425 nan 8.230 nan 0.000 0.432 249 Q N -0.986 118.824 119.800 0.017 0.000 2.050 249 Q HA -0.284 4.063 4.340 0.011 0.000 0.202 249 Q C 2.170 178.173 176.000 0.005 0.000 0.980 249 Q CA 2.186 57.989 55.803 0.000 0.000 0.840 249 Q CB -0.135 28.597 28.738 -0.010 0.000 0.898 249 Q HN 0.666 nan 8.270 nan 0.000 0.424 250 Q N -0.452 119.356 119.800 0.014 0.000 2.084 250 Q HA -0.115 4.232 4.340 0.011 0.000 0.202 250 Q C 2.078 178.105 176.000 0.046 0.000 0.978 250 Q CA 1.275 57.091 55.803 0.022 0.000 0.844 250 Q CB -0.377 28.375 28.738 0.023 0.000 0.898 250 Q HN 0.583 nan 8.270 nan 0.000 0.426 251 G N 1.179 110.015 108.800 0.059 0.000 2.476 251 G HA2 -0.287 3.680 3.960 0.011 0.000 0.218 251 G HA3 -0.287 3.680 3.960 0.011 0.000 0.218 251 G C 1.379 176.348 174.900 0.114 0.000 1.164 251 G CA 1.143 46.299 45.100 0.093 0.000 0.768 251 G HN 0.259 nan 8.290 nan 0.000 0.560 252 I N 0.334 120.953 120.570 0.081 0.000 2.226 252 I HA -0.216 3.961 4.170 0.011 0.000 0.245 252 I C 3.052 179.202 176.117 0.054 0.000 1.100 252 I CA 1.350 62.685 61.300 0.059 0.000 1.374 252 I CB -0.235 37.740 38.000 -0.041 0.000 1.057 252 I HN 0.232 nan 8.210 nan 0.000 0.413 253 Q N 0.189 120.005 119.800 0.027 0.000 2.079 253 Q HA -0.143 4.203 4.340 0.011 0.000 0.200 253 Q C 2.387 178.415 176.000 0.048 0.000 0.974 253 Q CA 1.293 57.103 55.803 0.011 0.000 0.840 253 Q CB -0.143 28.590 28.738 -0.009 0.000 0.898 253 Q HN 0.520 nan 8.270 nan 0.000 0.430 254 L N 0.031 121.307 121.223 0.089 0.000 2.141 254 L HA -0.125 4.222 4.340 0.011 0.000 0.209 254 L C 2.359 179.379 176.870 0.250 0.000 1.094 254 L CA 0.760 55.688 54.840 0.147 0.000 0.763 254 L CB -0.469 41.690 42.059 0.167 0.000 0.908 254 L HN 0.188 nan 8.230 nan 0.000 0.437 255 A N -0.688 122.283 122.820 0.251 0.000 2.066 255 A HA -0.145 4.181 4.320 0.011 0.000 0.218 255 A C 2.015 179.827 177.584 0.380 0.000 1.157 255 A CA 0.967 53.211 52.037 0.344 0.000 0.670 255 A CB -0.205 19.032 19.000 0.396 0.000 0.804 255 A HN 0.490 nan 8.150 nan 0.000 0.453 256 Q N 0.066 120.001 119.800 0.225 0.000 2.280 256 Q HA 0.201 4.547 4.340 0.011 0.000 0.201 256 Q C -0.034 175.985 176.000 0.032 0.000 0.890 256 Q CA -0.333 55.544 55.803 0.124 0.000 0.947 256 Q CB 0.415 29.148 28.738 -0.007 0.000 1.081 256 Q HN 0.470 nan 8.270 nan 0.000 0.502 257 S N 1.026 116.720 115.700 -0.010 0.000 2.584 257 S HA 0.185 4.661 4.470 0.011 0.000 0.270 257 S C 0.135 174.540 174.600 -0.325 0.000 1.346 257 S CA -0.016 58.013 58.200 -0.284 0.000 1.018 257 S CB 0.517 63.363 63.200 -0.590 0.000 0.899 257 S HN 0.238 nan 8.310 nan 0.000 0.542 258 R N 1.353 121.627 120.500 -0.377 0.000 2.239 258 R HA 0.266 4.613 4.340 0.011 0.000 0.332 258 R C -0.492 175.684 176.300 -0.207 0.000 0.988 258 R CA -0.165 55.847 56.100 -0.146 0.000 0.859 258 R CB 0.551 30.738 30.300 -0.187 0.000 1.148 258 R HN 0.693 nan 8.270 nan 0.000 0.482 259 Y N 0.429 120.729 120.300 -0.000 0.000 2.503 259 Y HA 0.175 4.733 4.550 0.014 0.000 0.277 259 Y C 0.106 175.697 175.900 -0.515 0.000 1.102 259 Y CA 0.122 58.049 58.100 -0.289 0.000 1.261 259 Y CB 0.650 38.919 38.460 -0.319 0.000 1.096 259 Y HN 0.440 nan 8.280 nan 0.000 0.546 260 W N -0.064 121.405 121.300 0.281 0.000 3.217 260 W HA 0.505 5.171 4.660 0.010 0.000 0.323 260 W C -0.921 175.702 176.519 0.173 0.000 1.216 260 W CA -0.972 56.490 57.345 0.194 0.000 1.194 260 W CB 1.217 30.771 29.460 0.158 0.000 1.397 260 W HN -0.451 nan 8.180 nan 0.000 0.537 261 Q N 1.615 121.606 119.800 0.318 0.000 2.333 261 Q HA 0.658 5.005 4.340 0.011 0.000 0.267 261 Q C -1.157 174.853 176.000 0.016 0.000 1.012 261 Q CA -0.367 55.444 55.803 0.013 0.000 0.824 261 Q CB 2.289 30.972 28.738 -0.092 0.000 1.290 261 Q HN 0.420 nan 8.270 nan 0.000 0.449 262 T N 2.694 117.209 114.554 -0.064 0.000 2.928 262 T HA 0.613 4.970 4.350 0.011 0.000 0.296 262 T C 0.335 174.980 174.700 -0.092 0.000 1.000 262 T CA 0.725 62.793 62.100 -0.052 0.000 0.989 262 T CB 0.859 69.714 68.868 -0.022 0.000 1.005 262 T HN 1.016 nan 8.240 nan 0.000 0.442 263 G N 5.282 114.031 108.800 -0.085 0.000 2.622 263 G HA2 -0.315 3.651 3.960 0.011 0.000 0.307 263 G HA3 -0.315 3.651 3.960 0.011 0.000 0.307 263 G C 0.295 175.115 174.900 -0.134 0.000 1.226 263 G CA 0.913 45.960 45.100 -0.088 0.000 0.997 263 G HN 0.996 nan 8.290 nan 0.000 0.551 264 D N 0.049 120.373 120.400 -0.127 0.000 2.388 264 D HA 0.329 4.975 4.640 0.011 0.000 0.221 264 D C 1.056 177.240 176.300 -0.194 0.000 1.133 264 D CA 0.160 54.068 54.000 -0.154 0.000 0.831 264 D CB 0.018 40.772 40.800 -0.076 0.000 0.962 264 D HN 0.573 nan 8.370 nan 0.000 0.502 265 M N 0.873 120.355 119.600 -0.198 0.000 2.318 265 M HA 0.388 4.875 4.480 0.011 0.000 0.347 265 M C -1.557 174.599 176.300 -0.240 0.000 1.175 265 M CA -0.556 54.696 55.300 -0.079 0.000 1.075 265 M CB 1.302 33.938 32.600 0.060 0.000 1.614 265 M HN -0.147 nan 8.290 nan 0.000 0.456 266 Y N 1.889 122.300 120.300 0.184 0.000 2.393 266 Y HA 0.368 4.922 4.550 0.008 0.000 0.341 266 Y C -0.335 175.726 175.900 0.268 0.000 0.988 266 Y CA -0.742 57.482 58.100 0.206 0.000 1.078 266 Y CB 1.545 40.096 38.460 0.151 0.000 1.203 266 Y HN 0.561 nan 8.280 nan 0.000 0.453 267 Q N 1.978 122.054 119.800 0.460 0.000 2.296 267 Q HA 0.539 4.885 4.340 0.011 0.000 0.257 267 Q C 0.045 176.327 176.000 0.469 0.000 0.942 267 Q CA -0.202 55.865 55.803 0.441 0.000 0.939 267 Q CB 1.134 30.136 28.738 0.441 0.000 1.198 267 Q HN 0.892 nan 8.270 nan 0.000 0.429 268 G N 2.886 111.936 108.800 0.417 0.000 2.641 268 G HA2 0.439 4.405 3.960 0.011 0.000 0.239 268 G HA3 0.439 4.405 3.960 0.011 0.000 0.239 268 G C -0.838 174.217 174.900 0.259 0.000 1.402 268 G CA -0.816 44.551 45.100 0.445 0.000 1.046 268 G HN 0.612 nan 8.290 nan 0.000 0.565 269 L N 1.127 122.481 121.223 0.219 0.000 2.270 269 L HA 0.427 4.774 4.340 0.011 0.000 0.286 269 L C 1.454 178.361 176.870 0.062 0.000 1.059 269 L CA 0.418 55.267 54.840 0.014 0.000 0.839 269 L CB 0.442 42.511 42.059 0.015 0.000 1.221 269 L HN 1.027 nan 8.230 nan 0.000 0.431 270 G N 2.279 111.077 108.800 -0.004 0.000 3.548 270 G HA2 -0.314 3.652 3.960 0.011 0.000 0.224 270 G HA3 -0.314 3.652 3.960 0.011 0.000 0.224 270 G C 0.046 174.967 174.900 0.035 0.000 1.351 270 G CA -0.080 45.008 45.100 -0.020 0.000 0.905 270 G HN 0.531 nan 8.290 nan 0.000 0.561 271 W N 2.264 123.681 121.300 0.196 0.000 2.150 271 W HA 0.585 5.254 4.660 0.015 0.000 0.341 271 W C 0.759 177.411 176.519 0.222 0.000 1.276 271 W CA -0.324 57.133 57.345 0.188 0.000 1.238 271 W CB 0.461 30.009 29.460 0.146 0.000 1.128 271 W HN 0.298 nan 8.180 nan 0.000 0.581 272 E N 1.646 122.177 120.200 0.551 0.000 2.238 272 E HA 0.556 4.912 4.350 0.011 0.000 0.267 272 E C -0.922 175.975 176.600 0.495 0.000 0.887 272 E CA -1.167 55.529 56.400 0.493 0.000 0.769 272 E CB 1.853 31.829 29.700 0.460 0.000 1.187 272 E HN 0.162 nan 8.360 nan 0.000 0.416 273 M N 1.978 121.823 119.600 0.409 0.000 2.518 273 M HA 0.474 4.961 4.480 0.011 0.000 0.300 273 M C -1.506 175.029 176.300 0.392 0.000 1.175 273 M CA -0.385 55.099 55.300 0.307 0.000 0.890 273 M CB 1.746 34.458 32.600 0.187 0.000 1.710 273 M HN 0.316 nan 8.290 nan 0.000 0.453 274 L N 1.085 122.503 121.223 0.324 0.000 2.422 274 L HA 0.498 4.845 4.340 0.011 0.000 0.264 274 L C -0.853 176.183 176.870 0.277 0.000 0.984 274 L CA -0.702 54.333 54.840 0.324 0.000 0.819 274 L CB 1.950 44.115 42.059 0.177 0.000 1.330 274 L HN 0.545 nan 8.230 nan 0.000 0.410 275 D N 1.686 122.238 120.400 0.254 0.000 2.583 275 D HA -0.127 4.520 4.640 0.011 0.000 0.232 275 D C -0.666 175.758 176.300 0.208 0.000 1.128 275 D CA 0.459 54.567 54.000 0.181 0.000 0.859 275 D CB 0.794 41.674 40.800 0.134 0.000 1.169 275 D HN 0.349 nan 8.370 nan 0.000 0.481 276 W N 5.109 126.466 121.300 0.095 0.000 2.365 276 W HA 0.253 4.916 4.660 0.005 0.000 0.316 276 W C -2.194 174.375 176.519 0.084 0.000 1.164 276 W CA -1.792 55.626 57.345 0.121 0.000 1.204 276 W CB 0.818 30.367 29.460 0.149 0.000 1.213 276 W HN 0.258 nan 8.180 nan 0.000 0.539 277 P HA 0.127 nan 4.420 nan 0.000 0.272 277 P C -0.662 176.294 177.300 -0.573 0.000 1.223 277 P CA 0.017 62.342 63.100 -1.291 0.000 0.784 277 P CB 1.317 32.454 31.700 -0.939 0.000 0.923 278 V N -0.535 119.040 119.914 -0.566 0.000 2.732 278 V HA 0.404 4.531 4.120 0.011 0.000 0.310 278 V C 0.499 176.278 176.094 -0.525 0.000 1.053 278 V CA -1.188 60.870 62.300 -0.404 0.000 0.957 278 V CB 1.210 32.766 31.823 -0.444 0.000 1.018 278 V HN 0.548 nan 8.190 nan 0.000 0.452 279 N N 4.651 123.093 118.700 -0.430 0.000 2.416 279 N HA 0.193 4.939 4.740 0.011 0.000 0.265 279 N C -1.210 173.913 175.510 -0.644 0.000 1.195 279 N CA -1.818 50.952 53.050 -0.466 0.000 0.943 279 N CB 1.375 39.680 38.487 -0.303 0.000 1.115 279 N HN 0.483 nan 8.380 nan 0.000 0.481 280 P HA -0.140 nan 4.420 nan 0.000 0.215 280 P C 0.453 177.389 177.300 -0.606 0.000 1.153 280 P CA 1.155 63.579 63.100 -1.127 0.000 0.853 280 P CB 0.445 31.165 31.700 -1.633 0.000 0.788 281 D N -0.510 119.626 120.400 -0.439 0.000 2.178 281 D HA -0.112 4.535 4.640 0.011 0.000 0.201 281 D C 2.206 178.370 176.300 -0.225 0.000 0.980 281 D CA 1.028 54.864 54.000 -0.273 0.000 0.842 281 D CB -0.618 40.058 40.800 -0.207 0.000 0.948 281 D HN 0.136 nan 8.370 nan 0.000 0.472 282 S N 0.406 115.956 115.700 -0.250 0.000 2.353 282 S HA -0.133 4.344 4.470 0.011 0.000 0.222 282 S C 2.149 176.655 174.600 -0.156 0.000 1.035 282 S CA 1.223 59.310 58.200 -0.187 0.000 1.025 282 S CB -0.198 62.883 63.200 -0.197 0.000 0.902 282 S HN 0.407 nan 8.310 nan 0.000 0.440 283 I N -1.224 119.214 120.570 -0.221 0.000 2.500 283 I HA 0.037 4.214 4.170 0.011 0.000 0.252 283 I C 1.998 178.078 176.117 -0.062 0.000 1.142 283 I CA 1.006 62.236 61.300 -0.118 0.000 1.451 283 I CB -0.501 37.347 38.000 -0.254 0.000 1.093 283 I HN 0.222 nan 8.210 nan 0.000 0.430 284 I N 2.127 122.612 120.570 -0.142 0.000 2.163 284 I HA -0.212 3.965 4.170 0.011 0.000 0.240 284 I C 2.355 178.425 176.117 -0.078 0.000 1.081 284 I CA 1.411 62.650 61.300 -0.103 0.000 1.353 284 I CB -0.614 37.310 38.000 -0.127 0.000 1.054 284 I HN 0.258 nan 8.210 nan 0.000 0.407 285 N N 1.075 119.721 118.700 -0.090 0.000 2.188 285 N HA -0.102 4.644 4.740 0.011 0.000 0.184 285 N C 1.934 177.411 175.510 -0.054 0.000 1.018 285 N CA 1.551 54.559 53.050 -0.070 0.000 0.858 285 N CB -0.760 37.680 38.487 -0.077 0.000 0.989 285 N HN 0.423 nan 8.380 nan 0.000 0.426 286 G N 0.561 109.333 108.800 -0.046 0.000 2.462 286 G HA2 -0.240 3.726 3.960 0.011 0.000 0.220 286 G HA3 -0.240 3.726 3.960 0.011 0.000 0.220 286 G C 1.621 176.512 174.900 -0.014 0.000 1.121 286 G CA 1.359 46.447 45.100 -0.020 0.000 0.758 286 G HN 0.517 nan 8.290 nan 0.000 0.559 287 S N -0.297 115.395 115.700 -0.013 0.000 2.527 287 S HA 0.030 4.507 4.470 0.011 0.000 0.222 287 S C 0.782 175.341 174.600 -0.068 0.000 0.985 287 S CA 0.113 58.293 58.200 -0.033 0.000 0.921 287 S CB -0.012 63.174 63.200 -0.023 0.000 0.772 287 S HN 0.240 nan 8.310 nan 0.000 0.529 288 D N 2.393 122.758 120.400 -0.059 0.000 2.493 288 D HA 0.062 4.708 4.640 0.011 0.000 0.240 288 D C 0.639 176.901 176.300 -0.063 0.000 1.142 288 D CA 0.127 54.092 54.000 -0.057 0.000 0.872 288 D CB 0.459 41.232 40.800 -0.045 0.000 1.173 288 D HN 0.087 nan 8.370 nan 0.000 0.467 289 N N 3.111 121.773 118.700 -0.062 0.000 2.272 289 N HA -0.211 4.535 4.740 0.011 0.000 0.185 289 N C 1.542 177.026 175.510 -0.044 0.000 1.014 289 N CA 1.041 54.053 53.050 -0.064 0.000 0.870 289 N CB -0.107 38.353 38.487 -0.046 0.000 0.975 289 N HN 0.636 nan 8.380 nan 0.000 0.433 290 K N 0.087 120.468 120.400 -0.031 0.000 2.288 290 K HA 0.036 4.362 4.320 0.011 0.000 0.201 290 K C 1.755 178.341 176.600 -0.025 0.000 1.048 290 K CA 0.917 57.192 56.287 -0.020 0.000 0.956 290 K CB 0.011 32.503 32.500 -0.014 0.000 0.746 290 K HN 0.134 nan 8.250 nan 0.000 0.461 291 I N 1.050 121.598 120.570 -0.037 0.000 2.512 291 I HA 0.006 4.182 4.170 0.011 0.000 0.247 291 I C 2.565 178.651 176.117 -0.052 0.000 1.094 291 I CA 0.598 61.874 61.300 -0.039 0.000 1.427 291 I CB -0.258 37.718 38.000 -0.040 0.000 1.149 291 I HN 0.248 nan 8.210 nan 0.000 0.438 292 A N 1.131 123.904 122.820 -0.078 0.000 1.940 292 A HA -0.130 4.197 4.320 0.011 0.000 0.219 292 A C 2.081 179.577 177.584 -0.148 0.000 1.176 292 A CA 1.512 53.471 52.037 -0.132 0.000 0.631 292 A CB -0.777 18.104 19.000 -0.198 0.000 0.814 292 A HN 0.447 nan 8.150 nan 0.000 0.446 293 L N -0.959 120.206 121.223 -0.097 0.000 2.628 293 L HA 0.300 4.647 4.340 0.011 0.000 0.229 293 L C 0.969 177.849 176.870 0.016 0.000 1.137 293 L CA -0.096 54.724 54.840 -0.033 0.000 0.909 293 L CB -0.259 41.795 42.059 -0.008 0.000 1.137 293 L HN 0.351 nan 8.230 nan 0.000 0.470 294 A N 0.581 123.400 122.820 -0.003 0.000 2.304 294 A HA 0.743 5.070 4.320 0.011 0.000 0.301 294 A C 0.372 177.951 177.584 -0.008 0.000 1.132 294 A CA -0.336 51.708 52.037 0.011 0.000 0.819 294 A CB 0.673 19.672 19.000 -0.002 0.000 1.094 294 A HN 0.174 nan 8.150 nan 0.000 0.492 295 A N 2.115 124.930 122.820 -0.008 0.000 2.462 295 A HA 0.570 4.896 4.320 0.011 0.000 0.243 295 A C 0.381 177.864 177.584 -0.168 0.000 1.076 295 A CA 0.048 52.008 52.037 -0.129 0.000 0.773 295 A CB 0.137 18.989 19.000 -0.247 0.000 1.010 295 A HN 0.757 nan 8.150 nan 0.000 0.493 296 R N 1.597 121.965 120.500 -0.221 0.000 2.651 296 R HA 0.469 4.815 4.340 0.011 0.000 0.278 296 R C -3.167 172.991 176.300 -0.237 0.000 1.010 296 R CA -1.929 54.063 56.100 -0.181 0.000 0.896 296 R CB 2.001 32.237 30.300 -0.105 0.000 1.211 296 R HN 0.515 nan 8.270 nan 0.000 0.456 297 P HA 0.130 nan 4.420 nan 0.000 0.275 297 P C -0.329 176.903 177.300 -0.113 0.000 1.227 297 P CA -0.319 62.672 63.100 -0.181 0.000 0.781 297 P CB 0.844 32.469 31.700 -0.125 0.000 0.906 298 V N -0.115 119.741 119.914 -0.097 0.000 2.604 298 V HA 0.539 4.666 4.120 0.011 0.000 0.305 298 V C -0.184 176.013 176.094 0.172 0.000 1.043 298 V CA -1.070 61.244 62.300 0.024 0.000 0.888 298 V CB 1.818 33.581 31.823 -0.101 0.000 0.995 298 V HN 0.293 nan 8.190 nan 0.000 0.429 299 K N 3.277 123.812 120.400 0.225 0.000 2.201 299 K HA 0.747 5.074 4.320 0.011 0.000 0.278 299 K C 0.170 176.988 176.600 0.364 0.000 1.027 299 K CA -0.194 56.235 56.287 0.236 0.000 0.909 299 K CB 1.865 34.445 32.500 0.134 0.000 1.062 299 K HN 1.026 nan 8.250 nan 0.000 0.465 300 A N 3.966 126.973 122.820 0.311 0.000 2.440 300 A HA 0.215 4.542 4.320 0.011 0.000 0.251 300 A C -0.001 177.565 177.584 -0.030 0.000 1.089 300 A CA -0.302 51.748 52.037 0.022 0.000 0.779 300 A CB -0.217 18.760 19.000 -0.038 0.000 1.022 300 A HN 0.752 nan 8.150 nan 0.000 0.492 301 I N 2.759 123.247 120.570 -0.137 0.000 2.306 301 I HA 0.200 4.376 4.170 0.011 0.000 0.288 301 I C -0.149 175.893 176.117 -0.125 0.000 1.036 301 I CA 0.144 61.400 61.300 -0.073 0.000 1.221 301 I CB 1.215 39.198 38.000 -0.029 0.000 1.385 301 I HN 0.531 nan 8.210 nan 0.000 0.472 302 T N 6.545 121.054 114.554 -0.075 0.000 2.963 302 T HA 0.412 4.768 4.350 0.011 0.000 0.343 302 T C -1.798 172.871 174.700 -0.051 0.000 1.146 302 T CA -0.956 61.102 62.100 -0.069 0.000 1.016 302 T CB 0.589 69.433 68.868 -0.040 0.000 1.046 302 T HN 0.433 nan 8.240 nan 0.000 0.496 303 P HA 0.555 nan 4.420 nan 0.000 0.284 303 P C -3.058 174.161 177.300 -0.136 0.000 1.287 303 P CA -2.301 60.745 63.100 -0.090 0.000 0.824 303 P CB 0.002 31.660 31.700 -0.070 0.000 1.180 304 P HA 0.021 nan 4.420 nan 0.000 0.261 304 P C -0.277 176.865 177.300 -0.263 0.000 1.173 304 P CA 0.583 63.487 63.100 -0.326 0.000 0.760 304 P CB -0.191 31.167 31.700 -0.570 0.000 0.783 305 T N 6.448 120.855 114.554 -0.245 0.000 2.834 305 T HA 0.204 4.560 4.350 0.011 0.000 0.298 305 T C -2.015 172.551 174.700 -0.225 0.000 0.966 305 T CA -0.876 61.101 62.100 -0.205 0.000 1.141 305 T CB -0.246 68.498 68.868 -0.207 0.000 0.905 305 T HN 0.288 nan 8.240 nan 0.000 0.535 306 P HA 0.240 nan 4.420 nan 0.000 0.272 306 P C -0.522 176.697 177.300 -0.135 0.000 1.240 306 P CA -0.660 62.352 63.100 -0.147 0.000 0.791 306 P CB 0.294 31.933 31.700 -0.102 0.000 0.978 307 A N 1.475 124.231 122.820 -0.108 0.000 2.572 307 A HA 0.061 4.387 4.320 0.011 0.000 0.256 307 A C 0.198 177.725 177.584 -0.096 0.000 1.041 307 A CA 0.257 52.238 52.037 -0.094 0.000 0.790 307 A CB -1.051 17.907 19.000 -0.071 0.000 0.947 307 A HN 0.352 nan 8.150 nan 0.000 0.518 308 V N 6.358 126.207 119.914 -0.108 0.000 2.432 308 V HA 0.112 4.239 4.120 0.011 0.000 0.271 308 V C 1.553 177.607 176.094 -0.067 0.000 1.046 308 V CA -0.429 61.815 62.300 -0.092 0.000 0.945 308 V CB 0.890 32.642 31.823 -0.117 0.000 0.992 308 V HN 1.038 nan 8.190 nan 0.000 0.471 309 R N 3.839 124.308 120.500 -0.052 0.000 2.081 309 R HA -0.049 4.298 4.340 0.011 0.000 0.235 309 R C 1.330 177.615 176.300 -0.024 0.000 1.131 309 R CA 1.377 57.449 56.100 -0.046 0.000 0.960 309 R CB -0.213 30.060 30.300 -0.044 0.000 0.856 309 R HN 0.718 nan 8.270 nan 0.000 0.436 310 A N 2.003 124.834 122.820 0.019 0.000 3.063 310 A HA 0.238 4.565 4.320 0.011 0.000 0.263 310 A C -0.438 177.236 177.584 0.150 0.000 1.736 310 A CA 0.086 52.188 52.037 0.108 0.000 1.408 310 A CB -0.057 19.027 19.000 0.140 0.000 1.108 310 A HN 0.050 nan 8.150 nan 0.000 0.621 311 S N 0.581 116.341 115.700 0.101 0.000 2.548 311 S HA 0.474 4.950 4.470 0.011 0.000 0.286 311 S C -0.842 173.843 174.600 0.142 0.000 1.098 311 S CA -0.587 57.685 58.200 0.120 0.000 0.930 311 S CB 1.129 64.316 63.200 -0.022 0.000 1.070 311 S HN 0.690 nan 8.310 nan 0.000 0.480 312 W N 4.268 125.606 121.300 0.062 0.000 2.358 312 W HA 0.520 5.183 4.660 0.005 0.000 0.307 312 W C -1.731 174.650 176.519 -0.229 0.000 1.203 312 W CA -0.403 56.920 57.345 -0.037 0.000 1.279 312 W CB 0.507 30.034 29.460 0.112 0.000 1.264 312 W HN 0.335 nan 8.180 nan 0.000 0.474 313 V N 7.536 126.969 119.914 -0.801 0.000 2.448 313 V HA 0.418 4.544 4.120 0.011 0.000 0.295 313 V C -0.131 175.511 176.094 -0.754 0.000 1.025 313 V CA -0.479 61.320 62.300 -0.836 0.000 0.859 313 V CB 1.347 32.202 31.823 -1.613 0.000 0.988 313 V HN 0.672 nan 8.190 nan 0.000 0.431 314 H N 2.451 121.412 119.070 -0.181 0.000 2.990 314 H HA 0.921 5.486 4.556 0.015 0.000 0.336 314 H C -1.263 174.287 175.328 0.370 0.000 1.306 314 H CA -1.268 54.798 56.048 0.030 0.000 1.118 314 H CB 2.330 32.174 29.762 0.136 0.000 1.856 314 H HN 0.452 nan 8.280 nan 0.000 0.538 315 K N 1.063 121.565 120.400 0.170 0.000 2.583 315 K HA 0.256 4.582 4.320 0.011 0.000 0.260 315 K C -1.393 175.319 176.600 0.187 0.000 0.931 315 K CA -0.077 56.269 56.287 0.099 0.000 0.849 315 K CB 2.082 34.634 32.500 0.085 0.000 1.347 315 K HN 0.927 nan 8.250 nan 0.000 0.425 316 T N -0.066 114.610 114.554 0.204 0.000 2.918 316 T HA 0.863 5.219 4.350 0.011 0.000 0.283 316 T C 0.339 175.133 174.700 0.157 0.000 1.001 316 T CA -0.420 61.828 62.100 0.247 0.000 1.041 316 T CB 1.598 70.528 68.868 0.103 0.000 1.028 316 T HN 0.656 nan 8.240 nan 0.000 0.511 317 G N -0.682 108.212 108.800 0.157 0.000 2.718 317 G HA2 0.743 4.710 3.960 0.011 0.000 0.295 317 G HA3 0.743 4.710 3.960 0.011 0.000 0.295 317 G C -1.625 173.359 174.900 0.141 0.000 1.421 317 G CA -0.615 44.573 45.100 0.147 0.000 0.902 317 G HN 1.150 nan 8.290 nan 0.000 0.501 318 A N 0.370 123.277 122.820 0.146 0.000 2.566 318 A HA 0.945 5.271 4.320 0.011 0.000 0.297 318 A C -0.012 177.684 177.584 0.186 0.000 1.059 318 A CA 0.125 52.263 52.037 0.169 0.000 0.691 318 A CB 1.512 20.581 19.000 0.115 0.000 1.282 318 A HN 1.817 nan 8.150 nan 0.000 0.401 319 T N -1.406 113.300 114.554 0.253 0.000 2.804 319 T HA 0.657 5.014 4.350 0.011 0.000 0.272 319 T C 1.469 176.319 174.700 0.249 0.000 0.986 319 T CA 0.147 62.394 62.100 0.245 0.000 0.999 319 T CB 0.876 69.919 68.868 0.292 0.000 1.307 319 T HN 1.597 nan 8.240 nan 0.000 0.586 320 G N 0.186 109.120 108.800 0.225 0.000 2.529 320 G HA2 -0.019 3.948 3.960 0.011 0.000 0.219 320 G HA3 -0.019 3.948 3.960 0.011 0.000 0.219 320 G C 1.308 176.327 174.900 0.198 0.000 1.177 320 G CA 0.854 46.065 45.100 0.186 0.000 0.773 320 G HN 1.149 nan 8.290 nan 0.000 0.573 321 G N -1.380 107.583 108.800 0.272 0.000 3.126 321 G HA2 0.454 4.420 3.960 0.011 0.000 0.224 321 G HA3 0.454 4.420 3.960 0.011 0.000 0.224 321 G C -0.260 174.609 174.900 -0.052 0.000 1.142 321 G CA -0.456 44.703 45.100 0.098 0.000 0.759 321 G HN 0.244 nan 8.290 nan 0.000 0.550 322 F N -0.628 119.469 119.950 0.245 0.000 2.588 322 F HA 0.689 5.223 4.527 0.010 0.000 0.314 322 F C 0.336 176.279 175.800 0.238 0.000 1.069 322 F CA -1.102 57.074 58.000 0.292 0.000 0.931 322 F CB 2.406 41.595 39.000 0.315 0.000 1.260 322 F HN 0.004 nan 8.300 nan 0.000 0.465 323 G N 0.651 109.719 108.800 0.448 0.000 2.643 323 G HA2 0.623 4.590 3.960 0.011 0.000 0.305 323 G HA3 0.623 4.590 3.960 0.011 0.000 0.305 323 G C -1.627 173.440 174.900 0.278 0.000 1.387 323 G CA -0.705 44.549 45.100 0.257 0.000 0.982 323 G HN 0.640 nan 8.290 nan 0.000 0.501 324 S N 0.284 116.114 115.700 0.216 0.000 2.667 324 S HA 0.836 5.313 4.470 0.011 0.000 0.292 324 S C -1.612 173.164 174.600 0.293 0.000 1.126 324 S CA -0.911 57.429 58.200 0.234 0.000 0.881 324 S CB 2.263 65.586 63.200 0.205 0.000 1.132 324 S HN 0.859 nan 8.310 nan 0.000 0.492 325 Y N -0.226 120.162 120.300 0.147 0.000 2.521 325 Y HA 0.602 5.157 4.550 0.009 0.000 0.332 325 Y C -2.095 173.936 175.900 0.219 0.000 1.121 325 Y CA -0.882 57.320 58.100 0.171 0.000 1.037 325 Y CB 1.250 39.811 38.460 0.167 0.000 1.330 325 Y HN 0.646 nan 8.280 nan 0.000 0.452 326 V N 4.142 123.779 119.914 -0.462 0.000 2.686 326 V HA 0.973 5.099 4.120 0.011 0.000 0.306 326 V C -0.901 174.894 176.094 -0.499 0.000 1.065 326 V CA -0.266 61.897 62.300 -0.229 0.000 0.894 326 V CB 1.474 33.432 31.823 0.224 0.000 1.004 326 V HN 1.041 nan 8.190 nan 0.000 0.424 327 A N 4.541 127.130 122.820 -0.385 0.000 2.549 327 A HA 1.051 5.377 4.320 0.011 0.000 0.297 327 A C -1.322 175.992 177.584 -0.450 0.000 1.061 327 A CA -0.533 51.156 52.037 -0.581 0.000 0.690 327 A CB 1.903 20.450 19.000 -0.756 0.000 1.287 327 A HN 1.533 nan 8.150 nan 0.000 0.402 328 F N -0.880 118.626 119.950 -0.741 0.000 2.693 328 F HA 0.816 5.350 4.527 0.011 0.000 0.309 328 F C -1.447 174.020 175.800 -0.555 0.000 1.129 328 F CA -1.199 56.454 58.000 -0.578 0.000 0.948 328 F CB 1.269 39.984 39.000 -0.474 0.000 1.315 328 F HN 0.295 nan 8.300 nan 0.000 0.447 329 I N 2.632 123.052 120.570 -0.250 0.000 2.495 329 I HA 0.325 4.502 4.170 0.011 0.000 0.277 329 I C -2.147 173.869 176.117 -0.169 0.000 1.045 329 I CA -1.799 59.323 61.300 -0.296 0.000 1.135 329 I CB 1.754 39.443 38.000 -0.518 0.000 1.241 329 I HN 0.380 nan 8.210 nan 0.000 0.469 330 P HA -0.222 nan 4.420 nan 0.000 0.215 330 P C 1.425 178.658 177.300 -0.110 0.000 1.153 330 P CA 1.279 64.340 63.100 -0.065 0.000 0.853 330 P CB 0.189 31.864 31.700 -0.043 0.000 0.788 331 E N 0.205 120.336 120.200 -0.115 0.000 2.204 331 E HA -0.192 4.165 4.350 0.011 0.000 0.195 331 E C 1.284 177.804 176.600 -0.133 0.000 0.990 331 E CA 1.126 57.465 56.400 -0.103 0.000 0.821 331 E CB -0.473 29.191 29.700 -0.061 0.000 0.750 331 E HN 0.110 nan 8.360 nan 0.000 0.477 332 K N 0.497 120.779 120.400 -0.196 0.000 2.374 332 K HA 0.049 4.375 4.320 0.011 0.000 0.196 332 K C -0.304 176.187 176.600 -0.182 0.000 1.023 332 K CA 0.519 56.686 56.287 -0.200 0.000 1.103 332 K CB 0.421 32.749 32.500 -0.288 0.000 0.848 332 K HN 0.233 nan 8.250 nan 0.000 0.528 333 E N 0.696 120.797 120.200 -0.166 0.000 2.320 333 E HA -0.218 4.138 4.350 0.011 0.000 0.234 333 E C -0.778 175.735 176.600 -0.145 0.000 1.183 333 E CA 0.194 56.498 56.400 -0.160 0.000 0.713 333 E CB -1.580 28.020 29.700 -0.166 0.000 1.226 333 E HN 0.048 nan 8.360 nan 0.000 0.382 334 L N -0.263 120.880 121.223 -0.133 0.000 2.470 334 L HA 0.785 5.132 4.340 0.011 0.000 0.268 334 L C 0.001 176.819 176.870 -0.085 0.000 0.964 334 L CA 0.222 55.009 54.840 -0.089 0.000 0.839 334 L CB 2.011 44.003 42.059 -0.112 0.000 1.276 334 L HN 0.124 nan 8.230 nan 0.000 0.403 335 G N 4.012 112.787 108.800 -0.041 0.000 2.649 335 G HA2 0.674 4.640 3.960 0.011 0.000 0.290 335 G HA3 0.674 4.640 3.960 0.011 0.000 0.290 335 G C -2.175 172.730 174.900 0.008 0.000 1.426 335 G CA -0.503 44.576 45.100 -0.036 0.000 0.794 335 G HN 0.766 nan 8.290 nan 0.000 0.483 336 I N -0.318 120.261 120.570 0.016 0.000 2.827 336 I HA 0.651 4.828 4.170 0.011 0.000 0.298 336 I C -1.306 174.866 176.117 0.092 0.000 1.235 336 I CA -0.978 60.368 61.300 0.078 0.000 1.021 336 I CB 2.340 40.410 38.000 0.118 0.000 1.259 336 I HN 0.365 nan 8.210 nan 0.000 0.427 337 V N 7.267 127.264 119.914 0.139 0.000 2.540 337 V HA 0.522 4.648 4.120 0.011 0.000 0.302 337 V C -0.401 175.806 176.094 0.188 0.000 1.035 337 V CA -0.452 61.944 62.300 0.160 0.000 0.873 337 V CB 1.749 33.678 31.823 0.176 0.000 0.992 337 V HN 0.645 nan 8.190 nan 0.000 0.428 338 M N 6.138 125.862 119.600 0.206 0.000 2.134 338 M HA 0.597 5.084 4.480 0.011 0.000 0.310 338 M C -1.320 175.064 176.300 0.140 0.000 0.966 338 M CA -0.140 55.284 55.300 0.206 0.000 0.922 338 M CB 1.706 34.483 32.600 0.294 0.000 1.537 338 M HN 0.403 nan 8.290 nan 0.000 0.424 339 L N 3.061 124.271 121.223 -0.022 0.000 2.349 339 L HA 0.941 5.287 4.340 0.011 0.000 0.278 339 L C -0.430 176.298 176.870 -0.236 0.000 0.996 339 L CA -0.676 53.996 54.840 -0.280 0.000 0.825 339 L CB 1.665 43.172 42.059 -0.921 0.000 1.243 339 L HN 0.770 nan 8.230 nan 0.000 0.412 340 A N 2.103 125.052 122.820 0.215 0.000 2.401 340 A HA 0.618 4.944 4.320 0.011 0.000 0.310 340 A C -0.266 177.710 177.584 0.653 0.000 1.075 340 A CA -0.737 51.567 52.037 0.444 0.000 0.746 340 A CB 1.248 20.469 19.000 0.368 0.000 1.277 340 A HN 0.752 nan 8.150 nan 0.000 0.425 341 N N 0.952 119.956 118.700 0.506 0.000 2.575 341 N HA 0.205 4.951 4.740 0.011 0.000 0.275 341 N C -0.571 174.928 175.510 -0.019 0.000 1.202 341 N CA -0.181 52.853 53.050 -0.026 0.000 0.945 341 N CB 0.157 38.609 38.487 -0.058 0.000 1.247 341 N HN 0.596 nan 8.380 nan 0.000 0.510 342 K N -0.019 120.466 120.400 0.142 0.000 2.543 342 K HA 0.252 4.578 4.320 0.011 0.000 0.255 342 K C -1.667 175.115 176.600 0.303 0.000 0.934 342 K CA -0.678 55.717 56.287 0.181 0.000 0.810 342 K CB 1.141 33.741 32.500 0.167 0.000 1.315 342 K HN -0.050 nan 8.250 nan 0.000 0.433 343 N N 3.834 122.679 118.700 0.240 0.000 2.399 343 N HA 0.137 4.884 4.740 0.011 0.000 0.259 343 N C -1.481 174.171 175.510 0.236 0.000 1.160 343 N CA 0.084 53.265 53.050 0.218 0.000 0.946 343 N CB 0.008 38.592 38.487 0.160 0.000 1.156 343 N HN 0.504 nan 8.380 nan 0.000 0.489 344 Y N 1.505 121.855 120.300 0.082 0.000 2.598 344 Y HA 0.767 5.323 4.550 0.011 0.000 0.340 344 Y C -2.551 173.373 175.900 0.039 0.000 1.038 344 Y CA -3.023 55.108 58.100 0.051 0.000 1.100 344 Y CB 0.044 38.527 38.460 0.038 0.000 1.281 344 Y HN 0.310 nan 8.280 nan 0.000 0.488 345 P HA 0.032 nan 4.420 nan 0.000 0.264 345 P C -0.026 177.164 177.300 -0.182 0.000 1.183 345 P CA 0.278 63.347 63.100 -0.052 0.000 0.763 345 P CB 0.754 32.469 31.700 0.024 0.000 0.807 346 N N 4.233 122.829 118.700 -0.174 0.000 2.061 346 N HA -0.137 4.609 4.740 0.011 0.000 0.193 346 N C -0.892 174.519 175.510 -0.164 0.000 1.030 346 N CA 1.880 54.813 53.050 -0.195 0.000 0.856 346 N CB -1.904 36.500 38.487 -0.139 0.000 1.023 346 N HN 0.456 nan 8.380 nan 0.000 0.424 347 P HA -0.012 nan 4.420 nan 0.000 0.220 347 P C 0.970 178.247 177.300 -0.039 0.000 1.148 347 P CA 1.241 64.299 63.100 -0.070 0.000 0.803 347 P CB -0.054 31.618 31.700 -0.046 0.000 0.782 348 A N 0.303 123.123 122.820 0.000 0.000 1.933 348 A HA -0.211 4.115 4.320 0.011 0.000 0.218 348 A C 2.200 179.845 177.584 0.102 0.000 1.175 348 A CA 1.379 53.466 52.037 0.084 0.000 0.628 348 A CB -0.904 18.217 19.000 0.202 0.000 0.814 348 A HN 0.136 nan 8.150 nan 0.000 0.444 349 R N -0.589 119.906 120.500 -0.009 0.000 2.066 349 R HA -0.041 4.305 4.340 0.011 0.000 0.232 349 R C 1.982 178.179 176.300 -0.171 0.000 1.131 349 R CA 1.416 57.489 56.100 -0.045 0.000 0.955 349 R CB -0.806 29.355 30.300 -0.231 0.000 0.851 349 R HN 0.344 nan 8.270 nan 0.000 0.432 350 V N 2.027 121.734 119.914 -0.345 0.000 2.343 350 V HA -0.254 3.873 4.120 0.011 0.000 0.247 350 V C 2.146 178.293 176.094 0.089 0.000 1.051 350 V CA 2.032 64.194 62.300 -0.230 0.000 1.036 350 V CB -0.569 31.159 31.823 -0.159 0.000 0.654 350 V HN 0.311 nan 8.190 nan 0.000 0.451 351 D N 0.345 120.780 120.400 0.058 0.000 2.104 351 D HA -0.177 4.470 4.640 0.011 0.000 0.194 351 D C 2.191 178.612 176.300 0.201 0.000 0.994 351 D CA 1.832 55.909 54.000 0.128 0.000 0.830 351 D CB -0.018 40.823 40.800 0.068 0.000 0.959 351 D HN 0.390 nan 8.370 nan 0.000 0.452 352 A N 0.874 123.787 122.820 0.154 0.000 1.877 352 A HA -0.026 4.301 4.320 0.011 0.000 0.216 352 A C 2.433 180.143 177.584 0.209 0.000 1.186 352 A CA 2.546 54.671 52.037 0.146 0.000 0.620 352 A CB -0.935 18.131 19.000 0.110 0.000 0.822 352 A HN 0.312 nan 8.150 nan 0.000 0.443 353 A N -0.914 122.092 122.820 0.310 0.000 1.883 353 A HA -0.224 4.102 4.320 0.011 0.000 0.217 353 A C 2.141 180.021 177.584 0.494 0.000 1.186 353 A CA 1.579 53.886 52.037 0.451 0.000 0.624 353 A CB -1.053 18.404 19.000 0.761 0.000 0.822 353 A HN 0.924 nan 8.150 nan 0.000 0.444 354 W N 0.697 122.210 121.300 0.354 0.000 2.363 354 W HA -0.187 4.474 4.660 0.002 0.000 0.296 354 W C 1.854 178.489 176.519 0.193 0.000 1.212 354 W CA 1.993 59.493 57.345 0.260 0.000 1.260 354 W CB -0.338 29.136 29.460 0.023 0.000 1.131 354 W HN 0.442 nan 8.180 nan 0.000 0.530 355 Q N 0.699 120.542 119.800 0.073 0.000 2.050 355 Q HA -0.213 4.134 4.340 0.011 0.000 0.202 355 Q C 2.321 178.247 176.000 -0.123 0.000 0.980 355 Q CA 2.225 57.990 55.803 -0.063 0.000 0.840 355 Q CB -0.738 28.038 28.738 0.064 0.000 0.898 355 Q HN 0.461 nan 8.270 nan 0.000 0.424 356 I N 0.556 121.112 120.570 -0.023 0.000 2.142 356 I HA -0.293 3.884 4.170 0.011 0.000 0.240 356 I C 2.358 178.445 176.117 -0.051 0.000 1.078 356 I CA 1.117 62.399 61.300 -0.029 0.000 1.343 356 I CB -0.332 37.674 38.000 0.010 0.000 1.046 356 I HN 0.111 nan 8.210 nan 0.000 0.405 357 L N 0.162 121.384 121.223 -0.003 0.000 2.109 357 L HA -0.149 4.197 4.340 0.011 0.000 0.207 357 L C 2.286 179.101 176.870 -0.091 0.000 1.086 357 L CA 1.152 55.993 54.840 0.002 0.000 0.760 357 L CB -0.743 41.388 42.059 0.120 0.000 0.910 357 L HN 0.309 nan 8.230 nan 0.000 0.437 358 N N 0.654 119.169 118.700 -0.309 0.000 2.223 358 N HA -0.163 4.583 4.740 0.011 0.000 0.185 358 N C 1.780 177.170 175.510 -0.200 0.000 1.016 358 N CA 1.421 54.220 53.050 -0.418 0.000 0.863 358 N CB 0.026 37.754 38.487 -1.265 0.000 0.983 358 N HN 0.280 nan 8.380 nan 0.000 0.429 359 A N 0.022 122.734 122.820 -0.180 0.000 1.930 359 A HA 0.008 4.335 4.320 0.011 0.000 0.217 359 A C 2.036 179.589 177.584 -0.051 0.000 1.175 359 A CA 0.934 52.914 52.037 -0.096 0.000 0.627 359 A CB -0.492 18.453 19.000 -0.091 0.000 0.815 359 A HN 0.359 nan 8.150 nan 0.000 0.443 360 L N -0.464 120.733 121.223 -0.043 0.000 2.567 360 L HA 0.050 4.397 4.340 0.011 0.000 0.225 360 L C 1.649 178.579 176.870 0.101 0.000 1.119 360 L CA -0.176 54.669 54.840 0.008 0.000 0.871 360 L CB -0.191 41.857 42.059 -0.018 0.000 1.036 360 L HN 0.544 nan 8.230 nan 0.000 0.459 361 Q N 0.000 119.828 119.800 0.047 0.000 2.315 361 Q HA 0.000 4.347 4.340 0.011 0.000 0.214 361 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 361 Q CB 0.000 28.785 28.738 0.079 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481