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 3jz0_1_B DATA FIRST_RESID 2 DATA SEQUENCE LKQKELIANV KNLTESDERI TACMMYGSFT KGEGDQYSDI EFYIFLKHSI DATA SEQUENCE TSNFDSSNWL FDVAPYLMLY KNEYGTEVVI FDNLIRGEFH FLSEKDMNII DATA SEQUENCE PSFKDSGYIP DTKAMLIYDE TGQLENYLSE ISGARPNRLT EENANFLLCN DATA SEQUENCE FSNLWLMGIN VLKRGEYARS LELLSQLQKN TLQLIRMAEK NADNWLNMSK DATA SEQUENCE NLEKEISLEN YKKFAKTTAR LDKVELFEAY KNSLLLVMDL QSHLIEQYNL DATA SEQUENCE KVTHDILERL LNYISE 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.835 176.870 -0.059 0.000 1.165 2 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 2 L CB 0.000 42.066 42.059 0.011 0.000 0.961 3 K N 0.835 121.204 120.400 -0.052 0.000 2.113 3 K HA -0.230 3.989 4.320 -0.168 0.000 0.208 3 K C 1.328 177.865 176.600 -0.105 0.000 1.047 3 K CA 1.727 57.971 56.287 -0.071 0.000 0.928 3 K CB 0.064 32.535 32.500 -0.048 0.000 0.716 3 K HN 0.487 nan 8.250 nan 0.000 0.446 4 Q N 0.902 120.642 119.800 -0.100 0.000 2.096 4 Q HA -0.144 4.095 4.340 -0.168 0.000 0.204 4 Q C 1.755 177.564 176.000 -0.317 0.000 0.982 4 Q CA 1.662 57.351 55.803 -0.190 0.000 0.850 4 Q CB 0.017 28.628 28.738 -0.212 0.000 0.901 4 Q HN 0.228 nan 8.270 nan 0.000 0.422 5 K N 0.184 120.402 120.400 -0.303 0.000 2.155 5 K HA -0.104 4.116 4.320 -0.168 0.000 0.203 5 K C 1.908 178.414 176.600 -0.157 0.000 1.052 5 K CA 1.052 57.178 56.287 -0.267 0.000 0.948 5 K CB 0.051 32.438 32.500 -0.189 0.000 0.728 5 K HN 0.291 nan 8.250 nan 0.000 0.448 6 E N 0.953 121.072 120.200 -0.135 0.000 2.077 6 E HA -0.172 4.078 4.350 -0.168 0.000 0.193 6 E C 2.011 178.529 176.600 -0.136 0.000 0.989 6 E CA 0.956 57.286 56.400 -0.116 0.000 0.800 6 E CB -0.098 29.535 29.700 -0.111 0.000 0.746 6 E HN 0.215 nan 8.360 nan 0.000 0.452 7 L N 0.636 121.759 121.223 -0.166 0.000 2.056 7 L HA -0.162 4.077 4.340 -0.168 0.000 0.207 7 L C 2.446 179.271 176.870 -0.075 0.000 1.078 7 L CA 0.849 55.577 54.840 -0.187 0.000 0.749 7 L CB -0.323 41.585 42.059 -0.251 0.000 0.901 7 L HN 0.131 nan 8.230 nan 0.000 0.433 8 I N 0.035 120.590 120.570 -0.025 0.000 2.163 8 I HA -0.341 3.728 4.170 -0.168 0.000 0.243 8 I C 2.825 178.964 176.117 0.038 0.000 1.085 8 I CA 1.346 62.706 61.300 0.100 0.000 1.347 8 I CB -0.540 37.475 38.000 0.025 0.000 1.044 8 I HN 0.224 nan 8.210 nan 0.000 0.408 9 A N 1.001 123.810 122.820 -0.019 0.000 1.908 9 A HA -0.248 3.971 4.320 -0.168 0.000 0.218 9 A C 2.056 179.620 177.584 -0.032 0.000 1.181 9 A CA 2.187 54.213 52.037 -0.017 0.000 0.627 9 A CB -0.750 18.230 19.000 -0.034 0.000 0.818 9 A HN 0.442 nan 8.150 nan 0.000 0.445 10 N N 0.192 118.849 118.700 -0.072 0.000 2.069 10 N HA -0.129 4.510 4.740 -0.168 0.000 0.191 10 N C 1.703 177.158 175.510 -0.092 0.000 1.031 10 N CA 1.650 54.639 53.050 -0.101 0.000 0.852 10 N CB -0.801 37.585 38.487 -0.168 0.000 1.018 10 N HN 0.266 nan 8.380 nan 0.000 0.423 11 V N 1.511 121.367 119.914 -0.098 0.000 2.287 11 V HA -0.241 3.779 4.120 -0.168 0.000 0.248 11 V C 2.443 178.541 176.094 0.007 0.000 1.053 11 V CA 1.614 63.859 62.300 -0.091 0.000 1.027 11 V CB -0.491 31.106 31.823 -0.377 0.000 0.646 11 V HN 0.352 nan 8.190 nan 0.000 0.447 12 K N 0.426 120.836 120.400 0.017 0.000 2.032 12 K HA -0.283 3.936 4.320 -0.168 0.000 0.209 12 K C 2.077 178.703 176.600 0.042 0.000 1.048 12 K CA 2.186 58.514 56.287 0.069 0.000 0.927 12 K CB -0.304 32.248 32.500 0.086 0.000 0.712 12 K HN 0.508 nan 8.250 nan 0.000 0.441 13 N N 0.439 119.152 118.700 0.020 0.000 2.036 13 N HA -0.184 4.455 4.740 -0.168 0.000 0.195 13 N C 1.732 177.252 175.510 0.017 0.000 1.037 13 N CA 1.751 54.806 53.050 0.008 0.000 0.855 13 N CB -0.147 38.335 38.487 -0.008 0.000 1.033 13 N HN 0.186 nan 8.380 nan 0.000 0.423 14 L N -0.500 120.761 121.223 0.064 0.000 2.072 14 L HA -0.074 4.165 4.340 -0.168 0.000 0.205 14 L C 2.496 179.501 176.870 0.225 0.000 1.079 14 L CA 1.538 56.485 54.840 0.178 0.000 0.752 14 L CB -1.062 41.129 42.059 0.219 0.000 0.906 14 L HN 0.438 nan 8.230 nan 0.000 0.436 15 T N -2.820 111.853 114.554 0.198 0.000 2.833 15 T HA -0.165 4.084 4.350 -0.168 0.000 0.269 15 T C 1.936 176.368 174.700 -0.447 0.000 1.054 15 T CA 1.443 63.551 62.100 0.014 0.000 1.135 15 T CB -0.480 68.445 68.868 0.095 0.000 0.869 15 T HN 0.465 nan 8.240 nan 0.000 0.466 16 E N 2.138 122.041 120.200 -0.496 0.000 2.072 16 E HA -0.055 4.194 4.350 -0.168 0.000 0.190 16 E C 2.363 178.691 176.600 -0.453 0.000 0.982 16 E CA 1.671 57.558 56.400 -0.855 0.000 0.803 16 E CB -1.081 28.443 29.700 -0.294 0.000 0.755 16 E HN 0.888 nan 8.360 nan 0.000 0.453 17 S N -0.226 115.368 115.700 -0.176 0.000 2.470 17 S HA -0.009 4.360 4.470 -0.168 0.000 0.225 17 S C 0.862 175.455 174.600 -0.013 0.000 1.006 17 S CA 0.441 58.608 58.200 -0.056 0.000 0.934 17 S CB 0.058 63.258 63.200 -0.000 0.000 0.778 17 S HN 0.429 nan 8.310 nan 0.000 0.517 18 D N 1.774 122.172 120.400 -0.002 0.000 2.312 18 D HA 0.411 4.951 4.640 -0.168 0.000 0.252 18 D C 1.208 177.525 176.300 0.028 0.000 1.150 18 D CA 0.527 54.563 54.000 0.060 0.000 0.870 18 D CB 1.565 42.446 40.800 0.134 0.000 1.153 18 D HN 0.421 nan 8.370 nan 0.000 0.457 19 E N 3.919 124.154 120.200 0.058 0.000 2.204 19 E HA -0.175 4.074 4.350 -0.168 0.000 0.194 19 E C 1.858 178.499 176.600 0.068 0.000 0.989 19 E CA 0.995 57.435 56.400 0.066 0.000 0.824 19 E CB -0.375 29.365 29.700 0.066 0.000 0.756 19 E HN 0.561 nan 8.360 nan 0.000 0.477 20 R N -0.966 119.576 120.500 0.069 0.000 2.189 20 R HA 0.212 4.451 4.340 -0.168 0.000 0.218 20 R C 0.385 176.654 176.300 -0.052 0.000 1.074 20 R CA 0.497 56.629 56.100 0.054 0.000 0.991 20 R CB -0.061 30.349 30.300 0.184 0.000 0.883 20 R HN 0.369 nan 8.270 nan 0.000 0.457 21 I N 0.836 121.374 120.570 -0.053 0.000 2.339 21 I HA 0.068 4.137 4.170 -0.168 0.000 0.290 21 I C 1.146 177.350 176.117 0.146 0.000 0.994 21 I CA -0.268 60.995 61.300 -0.063 0.000 1.191 21 I CB 2.016 39.912 38.000 -0.173 0.000 1.343 21 I HN 0.040 nan 8.210 nan 0.000 0.458 22 T N 1.820 116.497 114.554 0.205 0.000 3.014 22 T HA 0.554 4.803 4.350 -0.168 0.000 0.250 22 T C 0.437 175.315 174.700 0.296 0.000 1.060 22 T CA 0.050 62.318 62.100 0.281 0.000 1.040 22 T CB 0.483 69.443 68.868 0.153 0.000 0.971 22 T HN 0.615 nan 8.240 nan 0.000 0.497 23 A N -0.381 122.655 122.820 0.360 0.000 2.604 23 A HA 0.673 4.892 4.320 -0.168 0.000 0.295 23 A C -1.374 176.487 177.584 0.462 0.000 1.067 23 A CA -0.836 51.414 52.037 0.355 0.000 0.683 23 A CB 1.364 20.470 19.000 0.176 0.000 1.281 23 A HN 0.566 nan 8.150 nan 0.000 0.407 24 C N 2.955 122.518 119.300 0.439 0.000 2.551 24 C HA 0.800 5.159 4.460 -0.168 0.000 0.332 24 C C -0.792 174.460 174.990 0.437 0.000 1.139 24 C CA -0.406 58.862 59.018 0.416 0.000 1.328 24 C CB 0.508 28.446 27.740 0.331 0.000 1.903 24 C HN 0.970 nan 8.230 nan 0.000 0.459 25 M N 7.655 127.555 119.600 0.501 0.000 2.125 25 M HA 0.456 4.836 4.480 -0.168 0.000 0.321 25 M C -0.702 175.866 176.300 0.447 0.000 0.983 25 M CA -0.374 55.185 55.300 0.432 0.000 0.934 25 M CB 1.456 34.321 32.600 0.442 0.000 1.542 25 M HN 0.936 nan 8.290 nan 0.000 0.424 26 M N 5.491 125.290 119.600 0.331 0.000 2.288 26 M HA 0.481 4.860 4.480 -0.168 0.000 0.334 26 M C -1.483 174.891 176.300 0.124 0.000 1.150 26 M CA -0.185 55.151 55.300 0.060 0.000 1.118 26 M CB 0.926 33.489 32.600 -0.062 0.000 1.501 26 M HN 0.723 nan 8.290 nan 0.000 0.462 27 Y N 1.515 121.689 120.300 -0.210 0.000 2.889 27 Y HA 0.900 5.365 4.550 -0.142 0.000 0.317 27 Y C -0.103 175.695 175.900 -0.170 0.000 1.414 27 Y CA -0.524 57.479 58.100 -0.160 0.000 1.091 27 Y CB 0.387 38.738 38.460 -0.182 0.000 1.358 27 Y HN 0.964 nan 8.280 nan 0.000 0.487 28 G N 0.499 109.170 108.800 -0.215 0.000 2.660 28 G HA2 -0.152 3.707 3.960 -0.168 0.000 0.215 28 G HA3 -0.152 3.707 3.960 -0.168 0.000 0.215 28 G C 0.645 175.435 174.900 -0.184 0.000 1.345 28 G CA 0.350 45.281 45.100 -0.282 0.000 0.877 28 G HN 1.743 nan 8.290 nan 0.000 0.549 29 S N -1.020 114.542 115.700 -0.230 0.000 2.383 29 S HA -0.088 4.281 4.470 -0.168 0.000 0.229 29 S C 2.011 176.432 174.600 -0.298 0.000 1.030 29 S CA 2.423 60.456 58.200 -0.279 0.000 1.002 29 S CB -0.356 62.614 63.200 -0.383 0.000 0.829 29 S HN 0.848 nan 8.310 nan 0.000 0.467 30 F N 3.015 122.890 119.950 -0.125 0.000 2.722 30 F HA 0.095 4.519 4.527 -0.170 0.000 0.298 30 F C 2.478 178.228 175.800 -0.082 0.000 1.175 30 F CA 1.032 58.973 58.000 -0.098 0.000 1.462 30 F CB -0.621 38.312 39.000 -0.111 0.000 1.111 30 F HN 0.489 nan 8.300 nan 0.000 0.592 31 T N -4.333 110.239 114.554 0.030 0.000 3.054 31 T HA 0.174 4.424 4.350 -0.168 0.000 0.255 31 T C 1.093 175.780 174.700 -0.021 0.000 1.035 31 T CA -0.104 62.005 62.100 0.014 0.000 0.941 31 T CB -0.035 68.836 68.868 0.006 0.000 1.026 31 T HN 0.161 nan 8.240 nan 0.000 0.533 32 K N 0.497 120.868 120.400 -0.048 0.000 2.564 32 K HA 0.420 4.639 4.320 -0.168 0.000 0.201 32 K C 1.067 177.631 176.600 -0.060 0.000 1.086 32 K CA 0.010 56.256 56.287 -0.067 0.000 1.062 32 K CB 0.915 33.366 32.500 -0.082 0.000 0.849 32 K HN 0.314 nan 8.250 nan 0.000 0.529 33 G N 2.071 110.843 108.800 -0.046 0.000 2.168 33 G HA2 -0.296 3.563 3.960 -0.168 0.000 0.257 33 G HA3 -0.296 3.563 3.960 -0.168 0.000 0.257 33 G C 0.291 175.148 174.900 -0.073 0.000 0.997 33 G CA 0.576 45.653 45.100 -0.038 0.000 0.708 33 G HN 0.482 nan 8.290 nan 0.000 0.520 34 E N -0.331 119.787 120.200 -0.136 0.000 2.583 34 E HA 0.301 4.550 4.350 -0.168 0.000 0.213 34 E C 1.502 177.922 176.600 -0.300 0.000 0.989 34 E CA 0.064 56.365 56.400 -0.163 0.000 0.991 34 E CB 0.632 30.253 29.700 -0.131 0.000 1.040 34 E HN 0.476 nan 8.360 nan 0.000 0.481 35 G N 2.175 110.676 108.800 -0.499 0.000 2.406 35 G HA2 0.234 4.093 3.960 -0.168 0.000 0.251 35 G HA3 0.234 4.093 3.960 -0.168 0.000 0.251 35 G C -0.338 174.280 174.900 -0.469 0.000 1.271 35 G CA -0.130 44.325 45.100 -1.075 0.000 0.859 35 G HN 0.112 nan 8.290 nan 0.000 0.540 36 D N -0.978 119.220 120.400 -0.336 0.000 2.798 36 D HA 0.124 4.664 4.640 -0.168 0.000 0.308 36 D C 1.310 177.592 176.300 -0.030 0.000 1.187 36 D CA -0.604 53.347 54.000 -0.081 0.000 1.033 36 D CB 0.222 41.000 40.800 -0.037 0.000 1.445 36 D HN 0.400 nan 8.370 nan 0.000 0.550 37 Q N -1.028 118.657 119.800 -0.192 0.000 2.364 37 Q HA -0.147 4.093 4.340 -0.168 0.000 0.209 37 Q C 0.449 176.281 176.000 -0.280 0.000 0.977 37 Q CA 1.305 56.946 55.803 -0.271 0.000 0.885 37 Q CB -0.545 27.920 28.738 -0.454 0.000 0.941 37 Q HN 0.545 nan 8.270 nan 0.000 0.464 38 Y N 0.927 121.254 120.300 0.044 0.000 2.466 38 Y HA 0.309 4.758 4.550 -0.169 0.000 0.272 38 Y C 0.721 176.639 175.900 0.031 0.000 1.169 38 Y CA -0.422 57.698 58.100 0.034 0.000 1.285 38 Y CB 0.494 38.961 38.460 0.012 0.000 1.078 38 Y HN -0.032 nan 8.280 nan 0.000 0.523 39 S N 1.013 116.787 115.700 0.123 0.000 2.617 39 S HA 0.162 4.531 4.470 -0.168 0.000 0.269 39 S C 0.029 174.734 174.600 0.174 0.000 1.292 39 S CA -0.827 57.416 58.200 0.071 0.000 1.010 39 S CB 0.545 63.651 63.200 -0.157 0.000 0.944 39 S HN 0.383 nan 8.310 nan 0.000 0.536 40 D N 0.184 120.660 120.400 0.127 0.000 2.506 40 D HA 0.517 5.057 4.640 -0.168 0.000 0.272 40 D C 0.071 176.477 176.300 0.177 0.000 1.214 40 D CA -0.781 53.308 54.000 0.148 0.000 1.067 40 D CB 0.248 41.094 40.800 0.077 0.000 1.117 40 D HN 0.509 nan 8.370 nan 0.000 0.578 41 I N -4.073 116.557 120.570 0.100 0.000 2.646 41 I HA 0.685 4.755 4.170 -0.168 0.000 0.299 41 I C -1.059 174.872 176.117 -0.310 0.000 1.036 41 I CA -0.905 60.366 61.300 -0.047 0.000 1.074 41 I CB 2.247 40.301 38.000 0.090 0.000 1.258 41 I HN 0.541 nan 8.210 nan 0.000 0.430 42 E N 4.289 124.016 120.200 -0.789 0.000 2.363 42 E HA 0.563 4.812 4.350 -0.168 0.000 0.281 42 E C -2.092 173.883 176.600 -1.042 0.000 0.953 42 E CA -0.641 55.258 56.400 -0.835 0.000 0.778 42 E CB 2.258 31.438 29.700 -0.868 0.000 1.220 42 E HN 0.619 nan 8.360 nan 0.000 0.431 43 F N 0.333 120.169 119.950 -0.190 0.000 2.631 43 F HA 0.405 4.830 4.527 -0.170 0.000 0.308 43 F C -1.171 174.701 175.800 0.119 0.000 1.097 43 F CA -0.968 57.060 58.000 0.047 0.000 0.952 43 F CB 1.548 40.478 39.000 -0.116 0.000 1.307 43 F HN 0.374 nan 8.300 nan 0.000 0.450 44 Y N 3.245 123.655 120.300 0.183 0.000 2.328 44 Y HA 0.538 4.993 4.550 -0.158 0.000 0.337 44 Y C -0.185 175.569 175.900 -0.243 0.000 1.008 44 Y CA -0.982 57.044 58.100 -0.123 0.000 1.129 44 Y CB 0.983 39.335 38.460 -0.180 0.000 1.185 44 Y HN 0.182 nan 8.280 nan 0.000 0.476 45 I N 5.612 125.925 120.570 -0.428 0.000 2.330 45 I HA 0.204 4.274 4.170 -0.168 0.000 0.289 45 I C -0.880 174.974 176.117 -0.440 0.000 1.001 45 I CA -0.950 60.125 61.300 -0.375 0.000 1.193 45 I CB 0.195 37.828 38.000 -0.612 0.000 1.345 45 I HN 0.397 nan 8.210 nan 0.000 0.461 46 F N 6.578 126.531 119.950 0.005 0.000 2.405 46 F HA 0.489 4.901 4.527 -0.191 0.000 0.355 46 F C 0.373 176.147 175.800 -0.042 0.000 1.121 46 F CA -0.416 57.596 58.000 0.021 0.000 1.112 46 F CB 1.080 40.123 39.000 0.071 0.000 1.126 46 F HN 0.189 nan 8.300 nan 0.000 0.481 47 L N 3.149 124.415 121.223 0.071 0.000 2.334 47 L HA 0.438 4.677 4.340 -0.168 0.000 0.272 47 L C 0.227 177.125 176.870 0.046 0.000 1.020 47 L CA -1.344 53.456 54.840 -0.066 0.000 0.812 47 L CB 1.171 43.085 42.059 -0.242 0.000 1.264 47 L HN 0.434 nan 8.230 nan 0.000 0.439 48 K N 0.681 121.099 120.400 0.030 0.000 2.504 48 K HA -0.140 4.080 4.320 -0.168 0.000 0.278 48 K C 0.809 177.467 176.600 0.096 0.000 1.025 48 K CA 0.314 56.649 56.287 0.079 0.000 1.093 48 K CB 0.428 32.968 32.500 0.067 0.000 0.873 48 K HN 0.523 nan 8.250 nan 0.000 0.483 49 H N 2.051 121.147 119.070 0.044 0.000 2.353 49 H HA -0.115 4.339 4.556 -0.170 0.000 0.298 49 H C 1.185 176.537 175.328 0.041 0.000 1.103 49 H CA 2.399 58.474 56.048 0.046 0.000 1.293 49 H CB 0.333 30.121 29.762 0.044 0.000 1.372 49 H HN 0.534 nan 8.280 nan 0.000 0.501 50 S N -0.354 115.346 115.700 -0.001 0.000 2.603 50 S HA 0.059 4.428 4.470 -0.168 0.000 0.220 50 S C 1.281 175.859 174.600 -0.038 0.000 0.967 50 S CA 0.759 58.929 58.200 -0.050 0.000 0.920 50 S CB -0.030 63.194 63.200 0.039 0.000 0.773 50 S HN 0.640 nan 8.310 nan 0.000 0.529 51 I N -2.830 117.732 120.570 -0.013 0.000 4.081 51 I HA 0.332 4.401 4.170 -0.168 0.000 0.333 51 I C 1.290 177.430 176.117 0.039 0.000 1.413 51 I CA 0.006 61.321 61.300 0.026 0.000 1.110 51 I CB -0.604 37.441 38.000 0.073 0.000 1.082 51 I HN -0.220 nan 8.210 nan 0.000 0.402 52 T N 0.478 115.017 114.554 -0.024 0.000 2.746 52 T HA -0.133 4.116 4.350 -0.168 0.000 0.267 52 T C 1.996 176.703 174.700 0.011 0.000 1.039 52 T CA 2.199 64.289 62.100 -0.016 0.000 1.142 52 T CB -0.222 68.614 68.868 -0.052 0.000 0.866 52 T HN 0.482 nan 8.240 nan 0.000 0.444 53 S N 1.771 117.459 115.700 -0.020 0.000 2.359 53 S HA -0.072 4.297 4.470 -0.168 0.000 0.224 53 S C 1.692 176.294 174.600 0.003 0.000 1.035 53 S CA 0.963 59.156 58.200 -0.013 0.000 1.018 53 S CB -0.219 62.965 63.200 -0.027 0.000 0.876 53 S HN 0.459 nan 8.310 nan 0.000 0.448 54 N N 0.279 118.986 118.700 0.012 0.000 2.235 54 N HA 0.211 4.850 4.740 -0.168 0.000 0.209 54 N C -0.268 175.238 175.510 -0.006 0.000 1.122 54 N CA -0.181 52.866 53.050 -0.006 0.000 0.845 54 N CB -0.106 38.371 38.487 -0.017 0.000 1.004 54 N HN 0.338 nan 8.380 nan 0.000 0.499 55 F N 2.221 122.106 119.950 -0.108 0.000 2.602 55 F HA -0.072 4.357 4.527 -0.163 0.000 0.385 55 F C 0.869 176.566 175.800 -0.172 0.000 1.063 55 F CA -0.109 57.808 58.000 -0.139 0.000 1.233 55 F CB 0.604 39.500 39.000 -0.173 0.000 1.067 55 F HN -0.096 nan 8.300 nan 0.000 0.564 56 D N 4.497 124.346 120.400 -0.917 0.000 2.558 56 D HA 0.013 4.552 4.640 -0.168 0.000 0.221 56 D C 1.167 177.019 176.300 -0.748 0.000 1.143 56 D CA 0.408 54.031 54.000 -0.628 0.000 1.010 56 D CB 0.254 40.812 40.800 -0.403 0.000 1.068 56 D HN 0.628 nan 8.370 nan 0.000 0.511 57 S N 0.244 115.597 115.700 -0.578 0.000 2.428 57 S HA -0.118 4.251 4.470 -0.168 0.000 0.230 57 S C 1.934 176.467 174.600 -0.111 0.000 1.014 57 S CA 0.450 58.411 58.200 -0.399 0.000 0.957 57 S CB 0.086 62.787 63.200 -0.832 0.000 0.784 57 S HN 0.211 nan 8.310 nan 0.000 0.499 58 S N 2.549 118.192 115.700 -0.094 0.000 2.368 58 S HA -0.075 4.294 4.470 -0.168 0.000 0.225 58 S C 1.948 176.661 174.600 0.187 0.000 1.030 58 S CA 1.332 59.574 58.200 0.069 0.000 0.999 58 S CB -0.618 62.613 63.200 0.052 0.000 0.844 58 S HN 0.643 nan 8.310 nan 0.000 0.459 59 N N -0.041 118.688 118.700 0.049 0.000 2.207 59 N HA -0.076 4.564 4.740 -0.168 0.000 0.182 59 N C 1.341 176.930 175.510 0.132 0.000 1.020 59 N CA 0.892 53.974 53.050 0.054 0.000 0.858 59 N CB -0.392 38.067 38.487 -0.047 0.000 0.991 59 N HN 0.531 nan 8.380 nan 0.000 0.427 60 W N 1.545 122.803 121.300 -0.071 0.000 2.358 60 W HA -0.020 4.540 4.660 -0.166 0.000 0.303 60 W C 1.959 178.539 176.519 0.101 0.000 1.208 60 W CA 1.130 58.485 57.345 0.017 0.000 1.274 60 W CB -0.429 29.073 29.460 0.069 0.000 1.138 60 W HN 0.037 nan 8.180 nan 0.000 0.515 61 L N -0.861 120.452 121.223 0.151 0.000 2.141 61 L HA -0.186 4.053 4.340 -0.168 0.000 0.209 61 L C 2.383 179.357 176.870 0.174 0.000 1.094 61 L CA 1.172 56.007 54.840 -0.009 0.000 0.763 61 L CB -0.918 41.139 42.059 -0.002 0.000 0.908 61 L HN -0.055 nan 8.230 nan 0.000 0.437 62 F N 0.877 120.939 119.950 0.186 0.000 2.234 62 F HA -0.212 4.214 4.527 -0.169 0.000 0.299 62 F C 2.122 177.868 175.800 -0.091 0.000 1.087 62 F CA 1.324 59.337 58.000 0.020 0.000 1.340 62 F CB -0.021 38.876 39.000 -0.172 0.000 1.031 62 F HN 0.130 nan 8.300 nan 0.000 0.500 63 D N -0.395 120.006 120.400 0.000 0.000 2.178 63 D HA -0.141 4.399 4.640 -0.168 0.000 0.202 63 D C 2.502 178.626 176.300 -0.294 0.000 0.974 63 D CA 1.105 55.016 54.000 -0.149 0.000 0.841 63 D CB -0.445 40.229 40.800 -0.210 0.000 0.953 63 D HN 0.150 nan 8.370 nan 0.000 0.478 64 V N 0.561 120.214 119.914 -0.436 0.000 2.261 64 V HA 0.004 4.023 4.120 -0.168 0.000 0.246 64 V C 1.052 176.945 176.094 -0.336 0.000 1.047 64 V CA 1.490 63.538 62.300 -0.421 0.000 1.015 64 V CB -0.475 31.088 31.823 -0.434 0.000 0.642 64 V HN 0.342 nan 8.190 nan 0.000 0.446 65 A N -1.927 120.736 122.820 -0.261 0.000 2.590 65 A HA 0.617 4.836 4.320 -0.168 0.000 0.296 65 A C -3.223 174.136 177.584 -0.375 0.000 1.050 65 A CA -1.034 50.807 52.037 -0.327 0.000 0.697 65 A CB 0.660 19.327 19.000 -0.556 0.000 1.277 65 A HN 0.085 nan 8.150 nan 0.000 0.411 66 P HA 0.348 nan 4.420 nan 0.000 0.265 66 P C -1.095 175.874 177.300 -0.552 0.000 1.187 66 P CA 0.774 63.059 63.100 -1.358 0.000 0.766 66 P CB -0.073 31.240 31.700 -0.644 0.000 0.820 67 Y N 0.062 120.042 120.300 -0.535 0.000 2.570 67 Y HA 0.542 4.993 4.550 -0.166 0.000 0.345 67 Y C 0.384 176.307 175.900 0.038 0.000 1.014 67 Y CA -1.168 56.868 58.100 -0.107 0.000 1.063 67 Y CB 0.559 38.910 38.460 -0.181 0.000 1.272 67 Y HN 0.092 nan 8.280 nan 0.000 0.477 68 L N 1.427 122.817 121.223 0.279 0.000 2.354 68 L HA 0.333 4.573 4.340 -0.168 0.000 0.212 68 L C 0.362 177.377 176.870 0.242 0.000 1.091 68 L CA 0.693 55.659 54.840 0.209 0.000 0.828 68 L CB 0.338 42.471 42.059 0.124 0.000 0.973 68 L HN 0.780 nan 8.230 nan 0.000 0.461 69 M N 0.436 120.180 119.600 0.240 0.000 2.414 69 M HA 0.429 4.809 4.480 -0.168 0.000 0.287 69 M C -2.422 173.852 176.300 -0.043 0.000 1.181 69 M CA -0.623 54.748 55.300 0.117 0.000 0.933 69 M CB 3.021 35.650 32.600 0.048 0.000 1.732 69 M HN -0.120 nan 8.290 nan 0.000 0.486 70 L N 5.987 127.188 121.223 -0.035 0.000 2.493 70 L HA 0.757 4.997 4.340 -0.168 0.000 0.265 70 L C -2.095 174.843 176.870 0.112 0.000 0.954 70 L CA -0.133 54.630 54.840 -0.127 0.000 0.844 70 L CB 2.064 43.854 42.059 -0.448 0.000 1.302 70 L HN 0.720 nan 8.230 nan 0.000 0.405 71 Y N 1.994 122.248 120.300 -0.077 0.000 2.638 71 Y HA 0.585 5.037 4.550 -0.164 0.000 0.335 71 Y C -1.582 174.316 175.900 -0.004 0.000 1.155 71 Y CA -1.277 56.805 58.100 -0.029 0.000 1.046 71 Y CB 1.374 39.826 38.460 -0.014 0.000 1.303 71 Y HN 0.690 nan 8.280 nan 0.000 0.460 72 K N 3.137 123.367 120.400 -0.283 0.000 2.234 72 K HA 0.289 4.508 4.320 -0.168 0.000 0.277 72 K C -0.570 175.699 176.600 -0.550 0.000 1.038 72 K CA -0.664 55.409 56.287 -0.356 0.000 0.888 72 K CB 0.541 32.966 32.500 -0.126 0.000 1.091 72 K HN 0.863 nan 8.250 nan 0.000 0.467 73 N N 2.437 120.788 118.700 -0.581 0.000 2.366 73 N HA -0.082 4.557 4.740 -0.168 0.000 0.277 73 N C 0.615 176.027 175.510 -0.163 0.000 1.275 73 N CA 0.017 52.833 53.050 -0.389 0.000 0.964 73 N CB 0.263 38.603 38.487 -0.245 0.000 1.167 73 N HN 0.727 nan 8.380 nan 0.000 0.568 74 E N -1.593 118.483 120.200 -0.207 0.000 2.338 74 E HA -0.204 4.045 4.350 -0.168 0.000 0.197 74 E C 0.185 176.610 176.600 -0.291 0.000 1.007 74 E CA 1.100 57.330 56.400 -0.283 0.000 0.849 74 E CB -0.548 28.902 29.700 -0.418 0.000 0.774 74 E HN 0.660 nan 8.360 nan 0.000 0.506 75 Y N 0.281 120.610 120.300 0.048 0.000 2.468 75 Y HA 0.356 4.808 4.550 -0.164 0.000 0.268 75 Y C 1.613 177.610 175.900 0.162 0.000 1.177 75 Y CA 0.002 58.154 58.100 0.086 0.000 1.265 75 Y CB 0.771 39.275 38.460 0.073 0.000 1.103 75 Y HN 0.200 nan 8.280 nan 0.000 0.522 76 G N 0.412 109.320 108.800 0.179 0.000 2.143 76 G HA2 -0.281 3.579 3.960 -0.168 0.000 0.248 76 G HA3 -0.281 3.579 3.960 -0.168 0.000 0.248 76 G C 0.127 175.036 174.900 0.014 0.000 0.991 76 G CA 0.443 45.608 45.100 0.108 0.000 0.689 76 G HN 0.284 nan 8.290 nan 0.000 0.522 77 T N 1.607 116.236 114.554 0.124 0.000 2.845 77 T HA 0.475 4.725 4.350 -0.168 0.000 0.288 77 T C 0.068 174.764 174.700 -0.007 0.000 0.980 77 T CA -0.482 61.681 62.100 0.105 0.000 1.071 77 T CB 1.572 70.577 68.868 0.229 0.000 0.941 77 T HN 0.214 nan 8.240 nan 0.000 0.487 78 E N 2.571 122.817 120.200 0.077 0.000 2.257 78 E HA 0.237 4.486 4.350 -0.168 0.000 0.278 78 E C -0.524 176.138 176.600 0.102 0.000 1.049 78 E CA -0.109 56.345 56.400 0.089 0.000 0.876 78 E CB 0.947 30.817 29.700 0.282 0.000 1.035 78 E HN 0.270 nan 8.360 nan 0.000 0.419 79 V N 3.833 123.721 119.914 -0.044 0.000 2.417 79 V HA 0.319 4.338 4.120 -0.168 0.000 0.291 79 V C -0.046 176.055 176.094 0.011 0.000 1.024 79 V CA -0.831 61.488 62.300 0.033 0.000 0.861 79 V CB 1.980 33.826 31.823 0.039 0.000 0.985 79 V HN 0.394 nan 8.190 nan 0.000 0.436 80 V N 6.853 126.728 119.914 -0.064 0.000 2.604 80 V HA 0.599 4.618 4.120 -0.168 0.000 0.305 80 V C -0.537 175.383 176.094 -0.291 0.000 1.043 80 V CA -0.497 61.604 62.300 -0.332 0.000 0.888 80 V CB 1.910 33.305 31.823 -0.713 0.000 0.995 80 V HN 0.770 nan 8.190 nan 0.000 0.429 81 I N 7.583 128.032 120.570 -0.200 0.000 2.306 81 I HA 0.355 4.424 4.170 -0.168 0.000 0.288 81 I C -0.404 175.672 176.117 -0.068 0.000 1.036 81 I CA -0.215 61.037 61.300 -0.080 0.000 1.221 81 I CB 0.782 38.797 38.000 0.025 0.000 1.385 81 I HN 0.479 nan 8.210 nan 0.000 0.472 82 F N 3.773 123.791 119.950 0.113 0.000 2.485 82 F HA -0.028 4.398 4.527 -0.169 0.000 0.327 82 F C 1.684 177.512 175.800 0.048 0.000 1.203 82 F CA 0.057 58.105 58.000 0.081 0.000 1.295 82 F CB 0.277 39.301 39.000 0.040 0.000 1.191 82 F HN 0.490 nan 8.300 nan 0.000 0.588 83 D N 0.578 121.103 120.400 0.208 0.000 2.218 83 D HA -0.203 4.337 4.640 -0.168 0.000 0.204 83 D C 1.464 177.818 176.300 0.090 0.000 0.976 83 D CA 1.429 55.490 54.000 0.101 0.000 0.853 83 D CB -0.182 40.637 40.800 0.031 0.000 0.939 83 D HN 0.508 nan 8.370 nan 0.000 0.481 84 N N 0.421 119.184 118.700 0.105 0.000 2.383 84 N HA -0.027 4.613 4.740 -0.168 0.000 0.192 84 N C 0.729 176.299 175.510 0.101 0.000 1.141 84 N CA 0.172 53.266 53.050 0.073 0.000 0.851 84 N CB -0.289 38.216 38.487 0.030 0.000 0.976 84 N HN 0.359 nan 8.380 nan 0.000 0.465 85 L N -1.497 119.810 121.223 0.140 0.000 4.759 85 L HA -0.176 4.063 4.340 -0.168 0.000 0.419 85 L C -0.719 176.250 176.870 0.165 0.000 1.093 85 L CA 0.150 55.071 54.840 0.135 0.000 1.037 85 L CB -1.385 40.733 42.059 0.098 0.000 2.095 85 L HN 0.169 nan 8.230 nan 0.000 0.739 86 I N 1.176 121.883 120.570 0.228 0.000 2.496 86 I HA 0.148 4.218 4.170 -0.168 0.000 0.285 86 I C 1.303 177.622 176.117 0.336 0.000 1.080 86 I CA 0.377 61.839 61.300 0.270 0.000 1.404 86 I CB 0.867 39.028 38.000 0.268 0.000 1.403 86 I HN 0.137 nan 8.210 nan 0.000 0.539 87 R N 3.697 124.339 120.500 0.236 0.000 2.390 87 R HA 0.591 4.830 4.340 -0.168 0.000 0.291 87 R C 0.271 176.720 176.300 0.247 0.000 1.070 87 R CA -0.355 55.853 56.100 0.180 0.000 1.014 87 R CB 1.214 31.593 30.300 0.131 0.000 1.007 87 R HN 0.872 nan 8.270 nan 0.000 0.466 88 G N 1.544 110.476 108.800 0.219 0.000 2.617 88 G HA2 0.365 4.225 3.960 -0.168 0.000 0.306 88 G HA3 0.365 4.225 3.960 -0.168 0.000 0.306 88 G C -1.143 173.914 174.900 0.262 0.000 1.360 88 G CA -0.532 44.779 45.100 0.351 0.000 0.983 88 G HN 0.507 nan 8.290 nan 0.000 0.496 89 E N 0.804 121.045 120.200 0.069 0.000 2.185 89 E HA 0.416 4.666 4.350 -0.168 0.000 0.261 89 E C -1.499 175.077 176.600 -0.040 0.000 0.879 89 E CA -0.425 56.029 56.400 0.089 0.000 0.756 89 E CB 2.126 31.850 29.700 0.039 0.000 1.152 89 E HN 0.314 nan 8.360 nan 0.000 0.416 90 F N 1.455 121.462 119.950 0.095 0.000 2.445 90 F HA 0.228 4.655 4.527 -0.167 0.000 0.348 90 F C -0.112 175.529 175.800 -0.265 0.000 1.125 90 F CA -0.802 57.166 58.000 -0.054 0.000 0.983 90 F CB 1.173 40.173 39.000 -0.000 0.000 1.198 90 F HN 0.489 nan 8.300 nan 0.000 0.436 91 H N 3.573 122.385 119.070 -0.430 0.000 2.640 91 H HA 0.458 4.923 4.556 -0.152 0.000 0.297 91 H C -1.224 173.730 175.328 -0.624 0.000 1.073 91 H CA -0.430 55.278 56.048 -0.567 0.000 1.305 91 H CB 0.470 29.556 29.762 -1.126 0.000 1.404 91 H HN 0.371 nan 8.280 nan 0.000 0.459 92 F N 6.744 126.448 119.950 -0.411 0.000 2.404 92 F HA 0.347 4.774 4.527 -0.166 0.000 0.354 92 F C -0.324 175.307 175.800 -0.282 0.000 1.122 92 F CA -0.668 57.149 58.000 -0.306 0.000 1.080 92 F CB 0.803 39.681 39.000 -0.202 0.000 1.131 92 F HN 0.394 nan 8.300 nan 0.000 0.471 93 L N -0.122 121.058 121.223 -0.073 0.000 2.622 93 L HA 0.627 4.866 4.340 -0.168 0.000 0.258 93 L C -0.462 176.469 176.870 0.102 0.000 0.996 93 L CA -1.074 53.786 54.840 0.033 0.000 0.858 93 L CB 1.684 43.821 42.059 0.129 0.000 1.449 93 L HN 0.395 nan 8.230 nan 0.000 0.411 94 S N 0.423 116.226 115.700 0.171 0.000 2.558 94 S HA 0.016 4.385 4.470 -0.168 0.000 0.288 94 S C 1.259 176.071 174.600 0.353 0.000 1.318 94 S CA 0.568 58.912 58.200 0.241 0.000 1.056 94 S CB 0.503 63.908 63.200 0.341 0.000 0.853 94 S HN 0.974 nan 8.310 nan 0.000 0.505 95 E N 3.829 124.218 120.200 0.315 0.000 2.187 95 E HA -0.270 3.980 4.350 -0.168 0.000 0.199 95 E C 1.222 177.896 176.600 0.122 0.000 1.004 95 E CA 1.483 58.025 56.400 0.237 0.000 0.813 95 E CB -0.249 29.537 29.700 0.144 0.000 0.736 95 E HN 0.728 nan 8.360 nan 0.000 0.468 96 K N 0.169 120.647 120.400 0.131 0.000 2.439 96 K HA -0.060 4.159 4.320 -0.168 0.000 0.197 96 K C 0.460 177.088 176.600 0.047 0.000 1.041 96 K CA 0.930 57.230 56.287 0.023 0.000 0.970 96 K CB 0.175 32.596 32.500 -0.133 0.000 0.773 96 K HN 0.153 nan 8.250 nan 0.000 0.479 97 D N 0.343 120.822 120.400 0.132 0.000 2.388 97 D HA 0.056 4.596 4.640 -0.168 0.000 0.221 97 D C 1.138 177.479 176.300 0.068 0.000 1.133 97 D CA 0.082 54.152 54.000 0.118 0.000 0.831 97 D CB 0.259 41.180 40.800 0.202 0.000 0.962 97 D HN 0.090 nan 8.370 nan 0.000 0.502 98 M N 0.792 120.330 119.600 -0.103 0.000 2.358 98 M HA -0.129 4.250 4.480 -0.168 0.000 0.264 98 M C 1.342 177.128 176.300 -0.856 0.000 1.064 98 M CA 1.048 56.032 55.300 -0.527 0.000 1.093 98 M CB -0.164 32.036 32.600 -0.666 0.000 1.401 98 M HN 0.077 nan 8.290 nan 0.000 0.440 99 N N 0.279 118.617 118.700 -0.603 0.000 2.635 99 N HA -0.176 4.463 4.740 -0.168 0.000 0.191 99 N C 1.628 176.836 175.510 -0.505 0.000 1.155 99 N CA 0.402 53.089 53.050 -0.604 0.000 0.927 99 N CB -0.635 37.741 38.487 -0.185 0.000 0.976 99 N HN 0.502 nan 8.380 nan 0.000 0.448 100 I N 0.787 121.072 120.570 -0.476 0.000 2.493 100 I HA -0.168 3.902 4.170 -0.168 0.000 0.254 100 I C 1.930 177.447 176.117 -0.999 0.000 1.160 100 I CA 0.655 61.636 61.300 -0.532 0.000 1.445 100 I CB 0.044 37.841 38.000 -0.340 0.000 1.086 100 I HN 0.193 nan 8.210 nan 0.000 0.433 101 I N 1.661 121.608 120.570 -1.038 0.000 2.163 101 I HA -0.203 3.866 4.170 -0.168 0.000 0.243 101 I C -0.440 175.244 176.117 -0.722 0.000 1.085 101 I CA 1.373 61.996 61.300 -1.127 0.000 1.347 101 I CB -1.955 35.672 38.000 -0.622 0.000 1.044 101 I HN 0.198 nan 8.210 nan 0.000 0.408 102 P HA -0.203 nan 4.420 nan 0.000 0.217 102 P C 1.792 178.983 177.300 -0.182 0.000 1.151 102 P CA 2.050 65.033 63.100 -0.194 0.000 0.849 102 P CB -0.165 31.470 31.700 -0.108 0.000 0.787 103 S N -2.005 113.531 115.700 -0.273 0.000 2.469 103 S HA -0.147 4.223 4.470 -0.168 0.000 0.238 103 S C 1.637 176.245 174.600 0.013 0.000 0.998 103 S CA 0.840 58.956 58.200 -0.139 0.000 0.957 103 S CB -1.528 61.584 63.200 -0.147 0.000 0.764 103 S HN -0.056 nan 8.310 nan 0.000 0.514 104 F N 3.313 123.179 119.950 -0.139 0.000 2.451 104 F HA 0.073 4.557 4.527 -0.071 0.000 0.299 104 F C 2.222 177.968 175.800 -0.091 0.000 1.101 104 F CA 0.337 58.248 58.000 -0.149 0.000 1.436 104 F CB -0.885 37.986 39.000 -0.214 0.000 1.074 104 F HN 0.465 nan 8.300 nan 0.000 0.553 105 K N -0.212 120.249 120.400 0.103 0.000 2.281 105 K HA -0.167 4.052 4.320 -0.168 0.000 0.203 105 K C 0.884 177.512 176.600 0.047 0.000 1.046 105 K CA 1.844 58.166 56.287 0.059 0.000 0.938 105 K CB -0.341 32.175 32.500 0.027 0.000 0.737 105 K HN 0.072 nan 8.250 nan 0.000 0.458 106 D N 1.034 121.461 120.400 0.046 0.000 2.347 106 D HA -0.051 4.488 4.640 -0.168 0.000 0.213 106 D C 1.723 178.051 176.300 0.045 0.000 0.985 106 D CA 1.086 55.103 54.000 0.029 0.000 0.879 106 D CB 0.385 41.197 40.800 0.021 0.000 0.919 106 D HN 0.469 nan 8.370 nan 0.000 0.526 107 S N -0.614 115.117 115.700 0.052 0.000 2.446 107 S HA 0.270 4.639 4.470 -0.168 0.000 0.225 107 S C 1.158 175.798 174.600 0.067 0.000 1.016 107 S CA 0.612 58.836 58.200 0.040 0.000 0.943 107 S CB 0.663 63.845 63.200 -0.030 0.000 0.786 107 S HN 0.269 nan 8.310 nan 0.000 0.508 108 G N -0.194 108.650 108.800 0.073 0.000 2.323 108 G HA2 0.312 4.171 3.960 -0.168 0.000 0.291 108 G HA3 0.312 4.171 3.960 -0.168 0.000 0.291 108 G C -2.003 172.985 174.900 0.146 0.000 1.278 108 G CA -0.725 44.441 45.100 0.110 0.000 0.860 108 G HN 0.198 nan 8.290 nan 0.000 0.504 109 Y N 0.985 121.293 120.300 0.013 0.000 2.393 109 Y HA 0.682 5.129 4.550 -0.171 0.000 0.338 109 Y C 0.326 176.231 175.900 0.008 0.000 1.029 109 Y CA -1.333 56.771 58.100 0.006 0.000 1.239 109 Y CB 0.344 38.808 38.460 0.007 0.000 1.170 109 Y HN 0.356 nan 8.280 nan 0.000 0.515 110 I N 10.287 130.779 120.570 -0.131 0.000 2.621 110 I HA 0.234 4.303 4.170 -0.168 0.000 0.276 110 I C -1.758 174.164 176.117 -0.325 0.000 1.118 110 I CA -1.677 59.490 61.300 -0.223 0.000 1.159 110 I CB 1.284 39.248 38.000 -0.061 0.000 1.357 110 I HN 0.470 nan 8.210 nan 0.000 0.513 111 P HA -0.082 nan 4.420 nan 0.000 0.217 111 P C 0.175 177.372 177.300 -0.172 0.000 1.151 111 P CA 1.332 64.172 63.100 -0.433 0.000 0.828 111 P CB 0.394 31.758 31.700 -0.560 0.000 0.788 112 D N -2.664 117.642 120.400 -0.157 0.000 2.671 112 D HA 0.297 4.837 4.640 -0.168 0.000 0.232 112 D C 0.033 176.304 176.300 -0.049 0.000 1.114 112 D CA -0.483 53.473 54.000 -0.074 0.000 0.858 112 D CB 1.495 42.262 40.800 -0.054 0.000 1.544 112 D HN -0.373 nan 8.370 nan 0.000 0.471 113 T N 1.328 115.872 114.554 -0.017 0.000 3.003 113 T HA 0.128 4.377 4.350 -0.168 0.000 0.261 113 T C 1.364 176.078 174.700 0.024 0.000 1.003 113 T CA 0.134 62.237 62.100 0.006 0.000 0.917 113 T CB 0.164 69.039 68.868 0.012 0.000 1.084 113 T HN 0.271 nan 8.240 nan 0.000 0.522 114 K N 1.406 121.817 120.400 0.018 0.000 2.063 114 K HA 0.000 4.220 4.320 -0.168 0.000 0.208 114 K C 2.281 178.908 176.600 0.046 0.000 1.048 114 K CA 1.451 57.755 56.287 0.029 0.000 0.928 114 K CB -0.122 32.391 32.500 0.022 0.000 0.713 114 K HN 0.238 nan 8.250 nan 0.000 0.442 115 A N 0.635 123.481 122.820 0.044 0.000 2.168 115 A HA -0.063 4.157 4.320 -0.168 0.000 0.215 115 A C 1.883 179.515 177.584 0.081 0.000 1.152 115 A CA 0.998 53.072 52.037 0.061 0.000 0.716 115 A CB -0.396 18.636 19.000 0.053 0.000 0.794 115 A HN 0.209 nan 8.150 nan 0.000 0.465 116 M N -1.297 118.351 119.600 0.080 0.000 2.349 116 M HA 0.091 4.471 4.480 -0.168 0.000 0.266 116 M C 0.313 176.702 176.300 0.150 0.000 1.076 116 M CA 0.405 55.771 55.300 0.111 0.000 1.126 116 M CB -0.109 32.550 32.600 0.098 0.000 1.392 116 M HN 0.295 nan 8.290 nan 0.000 0.440 117 L N 1.967 123.264 121.223 0.123 0.000 2.385 117 L HA 0.099 4.338 4.340 -0.168 0.000 0.285 117 L C 0.680 177.646 176.870 0.160 0.000 1.125 117 L CA 0.175 55.092 54.840 0.128 0.000 0.890 117 L CB -0.001 42.106 42.059 0.080 0.000 1.251 117 L HN 0.108 nan 8.230 nan 0.000 0.445 118 I N 4.379 125.084 120.570 0.224 0.000 2.512 118 I HA 0.070 4.139 4.170 -0.168 0.000 0.247 118 I C -0.029 176.267 176.117 0.298 0.000 1.094 118 I CA 0.608 62.064 61.300 0.261 0.000 1.427 118 I CB -0.667 37.535 38.000 0.338 0.000 1.149 118 I HN 0.482 nan 8.210 nan 0.000 0.438 119 Y N 0.621 121.009 120.300 0.147 0.000 2.513 119 Y HA 0.488 4.937 4.550 -0.168 0.000 0.340 119 Y C -1.724 174.242 175.900 0.110 0.000 1.055 119 Y CA -1.626 56.544 58.100 0.116 0.000 1.020 119 Y CB 1.576 40.106 38.460 0.116 0.000 1.301 119 Y HN 0.010 nan 8.280 nan 0.000 0.453 120 D N 4.230 124.209 120.400 -0.701 0.000 2.337 120 D HA 0.133 4.672 4.640 -0.168 0.000 0.238 120 D C 0.337 176.274 176.300 -0.605 0.000 1.331 120 D CA -0.149 53.561 54.000 -0.483 0.000 0.967 120 D CB 0.786 41.468 40.800 -0.197 0.000 1.382 120 D HN 0.828 nan 8.370 nan 0.000 0.549 121 E N 1.102 120.904 120.200 -0.664 0.000 2.049 121 E HA -0.208 4.041 4.350 -0.168 0.000 0.198 121 E C 1.259 177.757 176.600 -0.170 0.000 1.007 121 E CA 2.123 58.312 56.400 -0.351 0.000 0.809 121 E CB 0.411 30.056 29.700 -0.091 0.000 0.749 121 E HN 0.512 nan 8.360 nan 0.000 0.450 122 T N -4.248 110.225 114.554 -0.135 0.000 3.037 122 T HA 0.311 4.560 4.350 -0.168 0.000 0.251 122 T C 1.438 176.080 174.700 -0.098 0.000 1.079 122 T CA 0.669 62.715 62.100 -0.089 0.000 1.067 122 T CB 0.849 69.677 68.868 -0.068 0.000 0.948 122 T HN 0.391 nan 8.240 nan 0.000 0.496 123 G N 1.167 109.896 108.800 -0.119 0.000 2.213 123 G HA2 -0.326 3.534 3.960 -0.168 0.000 0.236 123 G HA3 -0.326 3.534 3.960 -0.168 0.000 0.236 123 G C 0.884 175.712 174.900 -0.119 0.000 0.991 123 G CA 0.419 45.455 45.100 -0.107 0.000 0.629 123 G HN 0.528 nan 8.290 nan 0.000 0.517 124 Q N -0.566 119.159 119.800 -0.126 0.000 2.124 124 Q HA 0.073 4.312 4.340 -0.168 0.000 0.202 124 Q C 2.586 178.527 176.000 -0.099 0.000 0.977 124 Q CA 1.596 57.304 55.803 -0.159 0.000 0.850 124 Q CB -0.146 28.526 28.738 -0.110 0.000 0.901 124 Q HN 0.578 nan 8.270 nan 0.000 0.429 125 L N 1.115 122.303 121.223 -0.059 0.000 2.017 125 L HA -0.200 4.039 4.340 -0.168 0.000 0.208 125 L C 2.150 179.023 176.870 0.005 0.000 1.073 125 L CA 2.006 56.839 54.840 -0.012 0.000 0.745 125 L CB -0.528 41.507 42.059 -0.041 0.000 0.894 125 L HN 0.205 nan 8.230 nan 0.000 0.432 126 E N -0.879 119.300 120.200 -0.035 0.000 2.118 126 E HA -0.256 3.993 4.350 -0.168 0.000 0.195 126 E C 1.818 178.387 176.600 -0.052 0.000 0.992 126 E CA 1.343 57.724 56.400 -0.030 0.000 0.804 126 E CB -0.003 29.672 29.700 -0.041 0.000 0.741 126 E HN 0.555 nan 8.360 nan 0.000 0.458 127 N N -0.299 118.333 118.700 -0.113 0.000 2.142 127 N HA -0.158 4.481 4.740 -0.168 0.000 0.186 127 N C 1.520 176.926 175.510 -0.172 0.000 1.023 127 N CA 1.119 54.061 53.050 -0.180 0.000 0.852 127 N CB -0.546 37.767 38.487 -0.290 0.000 0.998 127 N HN 0.280 nan 8.380 nan 0.000 0.424 128 Y N 1.292 121.531 120.300 -0.102 0.000 2.224 128 Y HA 0.011 4.484 4.550 -0.130 0.000 0.289 128 Y C 2.264 178.115 175.900 -0.082 0.000 1.146 128 Y CA 0.659 58.691 58.100 -0.114 0.000 1.182 128 Y CB -0.564 37.797 38.460 -0.165 0.000 0.983 128 Y HN 0.016 nan 8.280 nan 0.000 0.524 129 L N -0.645 120.633 121.223 0.092 0.000 2.141 129 L HA -0.202 4.038 4.340 -0.168 0.000 0.209 129 L C 2.456 179.343 176.870 0.028 0.000 1.094 129 L CA 1.571 56.444 54.840 0.056 0.000 0.763 129 L CB -0.763 41.326 42.059 0.051 0.000 0.908 129 L HN 0.271 nan 8.230 nan 0.000 0.437 130 S N -0.997 114.706 115.700 0.005 0.000 2.474 130 S HA -0.152 4.217 4.470 -0.168 0.000 0.235 130 S C 1.614 176.210 174.600 -0.006 0.000 0.997 130 S CA 0.766 58.961 58.200 -0.008 0.000 0.949 130 S CB -0.233 62.950 63.200 -0.027 0.000 0.766 130 S HN 0.477 nan 8.310 nan 0.000 0.517 131 E N 1.027 121.228 120.200 0.002 0.000 2.216 131 E HA 0.053 4.303 4.350 -0.168 0.000 0.192 131 E C 1.901 178.511 176.600 0.016 0.000 0.988 131 E CA 1.233 57.637 56.400 0.007 0.000 0.834 131 E CB -0.181 29.533 29.700 0.023 0.000 0.772 131 E HN 0.912 nan 8.360 nan 0.000 0.479 132 I N -2.789 117.796 120.570 0.025 0.000 4.070 132 I HA 0.187 4.256 4.170 -0.168 0.000 0.328 132 I C 0.939 177.071 176.117 0.024 0.000 1.298 132 I CA -0.341 60.976 61.300 0.028 0.000 1.173 132 I CB 0.712 38.738 38.000 0.043 0.000 1.051 132 I HN -0.228 nan 8.210 nan 0.000 0.409 133 S N 1.889 117.598 115.700 0.016 0.000 2.525 133 S HA 0.377 4.746 4.470 -0.168 0.000 0.285 133 S C 1.332 175.941 174.600 0.015 0.000 1.283 133 S CA 0.972 59.176 58.200 0.006 0.000 1.072 133 S CB -0.099 63.103 63.200 0.003 0.000 0.867 133 S HN 0.965 nan 8.310 nan 0.000 0.492 134 G N 3.048 111.857 108.800 0.015 0.000 2.175 134 G HA2 -0.166 3.694 3.960 -0.168 0.000 0.244 134 G HA3 -0.166 3.694 3.960 -0.168 0.000 0.244 134 G C 0.327 175.294 174.900 0.112 0.000 0.982 134 G CA 0.033 45.172 45.100 0.064 0.000 0.641 134 G HN 1.559 nan 8.290 nan 0.000 0.527 135 A N 0.090 122.959 122.820 0.081 0.000 2.567 135 A HA 0.528 4.748 4.320 -0.168 0.000 0.240 135 A C 0.825 178.522 177.584 0.187 0.000 1.053 135 A CA 1.547 53.640 52.037 0.094 0.000 0.755 135 A CB 0.046 19.085 19.000 0.064 0.000 0.978 135 A HN 1.038 nan 8.150 nan 0.000 0.507 136 R N 3.171 123.746 120.500 0.125 0.000 2.985 136 R HA 0.308 4.548 4.340 -0.168 0.000 0.259 136 R C -2.987 173.302 176.300 -0.018 0.000 1.815 136 R CA -1.204 54.954 56.100 0.096 0.000 1.278 136 R CB 0.847 31.157 30.300 0.015 0.000 1.403 136 R HN 0.570 nan 8.270 nan 0.000 0.534 137 P HA -0.017 nan 4.420 nan 0.000 0.262 137 P C -0.893 176.310 177.300 -0.163 0.000 1.182 137 P CA -0.068 62.973 63.100 -0.099 0.000 0.761 137 P CB 0.525 32.155 31.700 -0.117 0.000 0.795 138 N N 3.013 121.615 118.700 -0.164 0.000 2.402 138 N HA 0.033 4.672 4.740 -0.168 0.000 0.252 138 N C 0.676 176.014 175.510 -0.287 0.000 1.118 138 N CA -0.100 52.841 53.050 -0.183 0.000 0.945 138 N CB 0.278 38.693 38.487 -0.120 0.000 1.147 138 N HN 0.097 nan 8.380 nan 0.000 0.495 139 R N 3.055 123.315 120.500 -0.399 0.000 2.280 139 R HA 0.175 4.414 4.340 -0.168 0.000 0.195 139 R C 0.140 176.150 176.300 -0.484 0.000 0.935 139 R CA 0.163 55.828 56.100 -0.724 0.000 1.033 139 R CB -0.020 29.580 30.300 -1.166 0.000 0.964 139 R HN 0.564 nan 8.270 nan 0.000 0.489 140 L N 2.850 123.941 121.223 -0.220 0.000 2.536 140 L HA 0.171 4.411 4.340 -0.168 0.000 0.242 140 L C 0.141 177.034 176.870 0.039 0.000 1.280 140 L CA -0.197 54.631 54.840 -0.019 0.000 1.221 140 L CB -0.279 41.827 42.059 0.077 0.000 1.449 140 L HN -0.007 nan 8.230 nan 0.000 0.405 141 T N -4.776 109.672 114.554 -0.176 0.000 2.908 141 T HA 0.225 4.474 4.350 -0.168 0.000 0.290 141 T C 0.766 175.154 174.700 -0.520 0.000 1.034 141 T CA -0.793 61.203 62.100 -0.173 0.000 1.010 141 T CB 2.566 71.352 68.868 -0.137 0.000 1.068 141 T HN 0.363 nan 8.240 nan 0.000 0.481 142 E N 0.494 120.516 120.200 -0.297 0.000 2.118 142 E HA -0.231 4.018 4.350 -0.168 0.000 0.195 142 E C 1.440 177.928 176.600 -0.187 0.000 0.992 142 E CA 1.638 57.876 56.400 -0.269 0.000 0.804 142 E CB -0.006 29.730 29.700 0.062 0.000 0.741 142 E HN 0.766 nan 8.360 nan 0.000 0.458 143 E N 0.521 120.658 120.200 -0.105 0.000 2.058 143 E HA -0.174 4.075 4.350 -0.168 0.000 0.194 143 E C 1.737 178.339 176.600 0.004 0.000 0.997 143 E CA 1.606 57.987 56.400 -0.032 0.000 0.801 143 E CB -0.252 29.430 29.700 -0.031 0.000 0.746 143 E HN 0.361 nan 8.360 nan 0.000 0.450 144 N N -0.258 118.411 118.700 -0.052 0.000 2.142 144 N HA -0.126 4.514 4.740 -0.168 0.000 0.186 144 N C 1.737 177.308 175.510 0.101 0.000 1.023 144 N CA 0.815 53.910 53.050 0.076 0.000 0.852 144 N CB -0.112 38.386 38.487 0.018 0.000 0.998 144 N HN 0.157 nan 8.380 nan 0.000 0.424 145 A N 1.528 124.274 122.820 -0.124 0.000 1.902 145 A HA -0.136 4.084 4.320 -0.168 0.000 0.217 145 A C 1.963 179.550 177.584 0.005 0.000 1.181 145 A CA 1.245 53.219 52.037 -0.104 0.000 0.623 145 A CB -0.408 18.382 19.000 -0.350 0.000 0.818 145 A HN 0.255 nan 8.150 nan 0.000 0.443 146 N N -1.079 117.627 118.700 0.009 0.000 2.142 146 N HA -0.134 4.505 4.740 -0.168 0.000 0.186 146 N C 1.545 177.115 175.510 0.100 0.000 1.023 146 N CA 1.549 54.632 53.050 0.055 0.000 0.852 146 N CB -0.514 38.006 38.487 0.055 0.000 0.998 146 N HN 0.524 nan 8.380 nan 0.000 0.424 147 F N 2.082 122.050 119.950 0.029 0.000 2.095 147 F HA -0.083 4.348 4.527 -0.159 0.000 0.298 147 F C 2.205 178.049 175.800 0.072 0.000 1.104 147 F CA 1.117 59.149 58.000 0.054 0.000 1.232 147 F CB -0.391 38.649 39.000 0.066 0.000 0.987 147 F HN -0.070 nan 8.300 nan 0.000 0.475 148 L N -0.320 120.978 121.223 0.126 0.000 2.046 148 L HA -0.244 3.996 4.340 -0.168 0.000 0.208 148 L C 2.482 179.353 176.870 0.001 0.000 1.077 148 L CA 1.252 56.120 54.840 0.047 0.000 0.747 148 L CB -0.770 41.365 42.059 0.127 0.000 0.896 148 L HN 0.237 nan 8.230 nan 0.000 0.432 149 L N -1.378 119.855 121.223 0.016 0.000 2.056 149 L HA -0.218 4.021 4.340 -0.168 0.000 0.207 149 L C 2.707 179.604 176.870 0.045 0.000 1.078 149 L CA 0.939 55.801 54.840 0.037 0.000 0.749 149 L CB -0.523 41.550 42.059 0.024 0.000 0.901 149 L HN 0.381 nan 8.230 nan 0.000 0.433 150 C N -0.673 118.604 119.300 -0.039 0.000 2.432 150 C HA -0.166 4.194 4.460 -0.168 0.000 0.277 150 C C 2.662 177.566 174.990 -0.142 0.000 1.249 150 C CA 1.026 59.998 59.018 -0.078 0.000 1.725 150 C CB -1.183 26.498 27.740 -0.098 0.000 2.028 150 C HN 0.577 nan 8.230 nan 0.000 0.477 151 N N -0.229 118.280 118.700 -0.318 0.000 2.120 151 N HA -0.169 4.471 4.740 -0.168 0.000 0.188 151 N C 1.749 177.204 175.510 -0.091 0.000 1.024 151 N CA 1.344 54.189 53.050 -0.341 0.000 0.852 151 N CB -0.240 37.863 38.487 -0.641 0.000 1.003 151 N HN 0.554 nan 8.380 nan 0.000 0.424 152 F N 1.830 121.709 119.950 -0.118 0.000 2.075 152 F HA -0.148 4.278 4.527 -0.169 0.000 0.297 152 F C 2.601 178.432 175.800 0.052 0.000 1.113 152 F CA 1.479 59.469 58.000 -0.017 0.000 1.218 152 F CB -0.526 38.462 39.000 -0.019 0.000 0.984 152 F HN -0.047 nan 8.300 nan 0.000 0.472 153 S N 0.390 116.158 115.700 0.113 0.000 2.359 153 S HA -0.281 4.089 4.470 -0.168 0.000 0.224 153 S C 1.953 176.548 174.600 -0.007 0.000 1.035 153 S CA 1.462 59.691 58.200 0.049 0.000 1.018 153 S CB -0.970 62.278 63.200 0.080 0.000 0.876 153 S HN 0.643 nan 8.310 nan 0.000 0.448 154 N N 1.112 119.791 118.700 -0.035 0.000 2.018 154 N HA -0.143 4.496 4.740 -0.168 0.000 0.196 154 N C 1.778 177.257 175.510 -0.052 0.000 1.043 154 N CA 1.403 54.427 53.050 -0.042 0.000 0.856 154 N CB -0.224 38.227 38.487 -0.061 0.000 1.042 154 N HN 0.322 nan 8.380 nan 0.000 0.423 155 L N -0.761 120.407 121.223 -0.091 0.000 2.093 155 L HA -0.125 4.114 4.340 -0.168 0.000 0.208 155 L C 2.347 179.161 176.870 -0.094 0.000 1.085 155 L CA 1.029 55.812 54.840 -0.095 0.000 0.755 155 L CB -0.520 41.478 42.059 -0.101 0.000 0.904 155 L HN 0.413 nan 8.230 nan 0.000 0.435 156 W N 0.476 121.534 121.300 -0.404 0.000 2.355 156 W HA -0.252 4.307 4.660 -0.169 0.000 0.309 156 W C 2.342 178.816 176.519 -0.076 0.000 1.206 156 W CA 1.287 58.441 57.345 -0.318 0.000 1.284 156 W CB -0.065 28.974 29.460 -0.701 0.000 1.145 156 W HN 0.044 nan 8.180 nan 0.000 0.502 157 L N 0.906 122.256 121.223 0.211 0.000 2.017 157 L HA -0.175 4.064 4.340 -0.168 0.000 0.208 157 L C 2.519 179.339 176.870 -0.084 0.000 1.073 157 L CA 2.530 57.430 54.840 0.099 0.000 0.745 157 L CB -1.248 40.866 42.059 0.092 0.000 0.894 157 L HN 0.236 nan 8.230 nan 0.000 0.432 158 M N -1.141 118.413 119.600 -0.077 0.000 2.065 158 M HA -0.154 4.226 4.480 -0.168 0.000 0.259 158 M C 2.061 178.261 176.300 -0.166 0.000 1.069 158 M CA 2.283 57.524 55.300 -0.098 0.000 1.110 158 M CB -0.754 31.805 32.600 -0.068 0.000 1.328 158 M HN 0.345 nan 8.290 nan 0.000 0.405 159 G N 0.268 108.961 108.800 -0.178 0.000 2.446 159 G HA2 -0.264 3.595 3.960 -0.168 0.000 0.217 159 G HA3 -0.264 3.595 3.960 -0.168 0.000 0.217 159 G C 1.321 175.785 174.900 -0.727 0.000 1.168 159 G CA 1.117 46.066 45.100 -0.252 0.000 0.771 159 G HN 0.508 nan 8.290 nan 0.000 0.551 160 I N 1.029 121.063 120.570 -0.893 0.000 2.394 160 I HA -0.086 3.983 4.170 -0.168 0.000 0.251 160 I C 2.281 178.093 176.117 -0.508 0.000 1.136 160 I CA 0.857 61.565 61.300 -0.988 0.000 1.425 160 I CB -0.170 37.185 38.000 -1.076 0.000 1.079 160 I HN 0.024 nan 8.210 nan 0.000 0.425 161 N N 0.195 118.726 118.700 -0.283 0.000 2.084 161 N HA -0.150 4.489 4.740 -0.168 0.000 0.190 161 N C 2.106 177.495 175.510 -0.201 0.000 1.030 161 N CA 2.048 55.016 53.050 -0.136 0.000 0.849 161 N CB -0.585 37.871 38.487 -0.052 0.000 1.012 161 N HN 0.458 nan 8.380 nan 0.000 0.423 162 V N -0.096 119.670 119.914 -0.246 0.000 2.515 162 V HA -0.091 3.928 4.120 -0.168 0.000 0.250 162 V C 2.246 178.151 176.094 -0.316 0.000 1.058 162 V CA 1.098 63.255 62.300 -0.238 0.000 1.064 162 V CB -0.748 30.960 31.823 -0.191 0.000 0.675 162 V HN 0.094 nan 8.190 nan 0.000 0.461 163 L N 0.992 121.953 121.223 -0.436 0.000 2.017 163 L HA -0.114 4.125 4.340 -0.168 0.000 0.208 163 L C 2.583 179.252 176.870 -0.336 0.000 1.073 163 L CA 2.211 56.751 54.840 -0.500 0.000 0.745 163 L CB -1.028 40.489 42.059 -0.903 0.000 0.894 163 L HN 0.309 nan 8.230 nan 0.000 0.432 164 K N -0.818 119.425 120.400 -0.260 0.000 2.147 164 K HA -0.211 4.009 4.320 -0.168 0.000 0.205 164 K C 2.261 178.810 176.600 -0.086 0.000 1.049 164 K CA 1.478 57.730 56.287 -0.059 0.000 0.936 164 K CB -0.247 32.212 32.500 -0.070 0.000 0.722 164 K HN 0.329 nan 8.250 nan 0.000 0.446 165 R N 0.040 120.445 120.500 -0.157 0.000 2.120 165 R HA -0.127 4.112 4.340 -0.168 0.000 0.234 165 R C 0.943 177.106 176.300 -0.228 0.000 1.123 165 R CA 1.648 57.652 56.100 -0.159 0.000 0.975 165 R CB 0.047 30.251 30.300 -0.160 0.000 0.866 165 R HN 0.366 nan 8.270 nan 0.000 0.446 166 G N 0.235 108.798 108.800 -0.396 0.000 2.148 166 G HA2 -0.206 3.654 3.960 -0.168 0.000 0.203 166 G HA3 -0.206 3.654 3.960 -0.168 0.000 0.203 166 G C -0.446 173.857 174.900 -0.994 0.000 0.993 166 G CA 0.048 44.663 45.100 -0.810 0.000 0.661 166 G HN 0.458 nan 8.290 nan 0.000 0.518 167 E N 0.801 120.650 120.200 -0.585 0.000 1.972 167 E HA 0.341 4.591 4.350 -0.168 0.000 0.292 167 E C 0.971 177.378 176.600 -0.322 0.000 1.193 167 E CA -0.630 55.538 56.400 -0.386 0.000 1.228 167 E CB -0.060 29.505 29.700 -0.225 0.000 1.167 167 E HN 0.580 nan 8.360 nan 0.000 0.479 168 Y N 0.565 120.818 120.300 -0.078 0.000 2.145 168 Y HA -0.253 4.196 4.550 -0.168 0.000 0.286 168 Y C 2.424 178.287 175.900 -0.061 0.000 1.145 168 Y CA 1.128 59.179 58.100 -0.082 0.000 1.148 168 Y CB -0.626 37.803 38.460 -0.052 0.000 0.981 168 Y HN 0.441 nan 8.280 nan 0.000 0.507 169 A N 0.304 123.183 122.820 0.098 0.000 1.902 169 A HA -0.231 3.989 4.320 -0.168 0.000 0.217 169 A C 2.353 179.944 177.584 0.012 0.000 1.181 169 A CA 1.897 53.963 52.037 0.049 0.000 0.623 169 A CB -0.755 18.266 19.000 0.035 0.000 0.818 169 A HN 0.449 nan 8.150 nan 0.000 0.443 170 R N 0.278 120.765 120.500 -0.021 0.000 2.092 170 R HA -0.124 4.116 4.340 -0.168 0.000 0.231 170 R C 2.421 178.703 176.300 -0.031 0.000 1.119 170 R CA 1.871 57.950 56.100 -0.035 0.000 0.970 170 R CB -0.288 29.974 30.300 -0.063 0.000 0.864 170 R HN 0.648 nan 8.270 nan 0.000 0.440 171 S N 0.437 116.108 115.700 -0.049 0.000 2.402 171 S HA -0.149 4.220 4.470 -0.168 0.000 0.229 171 S C 1.928 176.593 174.600 0.109 0.000 1.021 171 S CA 0.948 59.132 58.200 -0.028 0.000 0.974 171 S CB -0.312 62.776 63.200 -0.187 0.000 0.800 171 S HN 0.349 nan 8.310 nan 0.000 0.484 172 L N 2.048 123.310 121.223 0.065 0.000 2.056 172 L HA 0.096 4.335 4.340 -0.168 0.000 0.207 172 L C 2.602 179.484 176.870 0.020 0.000 1.078 172 L CA 2.205 57.075 54.840 0.050 0.000 0.749 172 L CB -0.939 41.141 42.059 0.035 0.000 0.901 172 L HN 0.490 nan 8.230 nan 0.000 0.433 173 E N -0.503 119.707 120.200 0.015 0.000 2.058 173 E HA -0.254 3.995 4.350 -0.168 0.000 0.194 173 E C 2.217 178.819 176.600 0.004 0.000 0.997 173 E CA 1.750 58.154 56.400 0.007 0.000 0.801 173 E CB -0.238 29.463 29.700 0.003 0.000 0.746 173 E HN 0.582 nan 8.360 nan 0.000 0.450 174 L N 0.462 121.693 121.223 0.012 0.000 2.093 174 L HA -0.169 4.070 4.340 -0.168 0.000 0.208 174 L C 2.613 179.466 176.870 -0.029 0.000 1.085 174 L CA 0.407 55.251 54.840 0.007 0.000 0.755 174 L CB -0.313 41.761 42.059 0.025 0.000 0.904 174 L HN 0.264 nan 8.230 nan 0.000 0.435 175 L N -0.248 120.942 121.223 -0.055 0.000 2.083 175 L HA -0.213 4.026 4.340 -0.168 0.000 0.209 175 L C 2.768 179.570 176.870 -0.113 0.000 1.083 175 L CA 2.134 56.843 54.840 -0.219 0.000 0.752 175 L CB -0.535 41.360 42.059 -0.273 0.000 0.899 175 L HN 0.392 nan 8.230 nan 0.000 0.433 176 S N -1.561 114.109 115.700 -0.050 0.000 2.402 176 S HA -0.225 4.144 4.470 -0.168 0.000 0.229 176 S C 1.815 176.423 174.600 0.015 0.000 1.021 176 S CA 1.079 59.273 58.200 -0.012 0.000 0.974 176 S CB -0.591 62.610 63.200 0.001 0.000 0.800 176 S HN 0.691 nan 8.310 nan 0.000 0.484 177 Q N 0.965 120.768 119.800 0.006 0.000 2.119 177 Q HA 0.142 4.381 4.340 -0.168 0.000 0.201 177 Q C 2.277 178.299 176.000 0.036 0.000 0.972 177 Q CA 1.266 57.081 55.803 0.020 0.000 0.847 177 Q CB -0.500 28.245 28.738 0.013 0.000 0.903 177 Q HN 0.497 nan 8.270 nan 0.000 0.433 178 L N 0.636 121.870 121.223 0.018 0.000 2.042 178 L HA -0.272 3.967 4.340 -0.168 0.000 0.210 178 L C 2.444 179.419 176.870 0.175 0.000 1.076 178 L CA 1.417 56.309 54.840 0.087 0.000 0.749 178 L CB -0.339 41.715 42.059 -0.008 0.000 0.893 178 L HN 0.322 nan 8.230 nan 0.000 0.432 179 Q N -0.295 119.581 119.800 0.126 0.000 2.084 179 Q HA -0.221 4.019 4.340 -0.168 0.000 0.202 179 Q C 2.245 178.378 176.000 0.221 0.000 0.978 179 Q CA 1.453 57.408 55.803 0.254 0.000 0.844 179 Q CB -0.009 28.855 28.738 0.209 0.000 0.898 179 Q HN 0.398 nan 8.270 nan 0.000 0.426 180 K N 0.436 120.896 120.400 0.100 0.000 2.032 180 K HA -0.176 4.044 4.320 -0.168 0.000 0.209 180 K C 1.853 178.426 176.600 -0.044 0.000 1.048 180 K CA 1.560 57.849 56.287 0.003 0.000 0.927 180 K CB -0.122 32.374 32.500 -0.006 0.000 0.712 180 K HN 0.097 nan 8.250 nan 0.000 0.441 181 N N -0.160 118.551 118.700 0.018 0.000 2.104 181 N HA -0.122 4.518 4.740 -0.168 0.000 0.190 181 N C 1.567 177.073 175.510 -0.007 0.000 1.024 181 N CA 1.634 54.692 53.050 0.014 0.000 0.853 181 N CB -0.216 38.340 38.487 0.115 0.000 1.008 181 N HN 0.104 nan 8.380 nan 0.000 0.424 182 T N 0.757 115.346 114.554 0.058 0.000 2.746 182 T HA -0.047 4.202 4.350 -0.168 0.000 0.267 182 T C 1.878 176.527 174.700 -0.085 0.000 1.039 182 T CA 0.693 62.800 62.100 0.011 0.000 1.142 182 T CB -0.252 68.702 68.868 0.143 0.000 0.866 182 T HN 0.163 nan 8.240 nan 0.000 0.444 183 L N 0.689 121.809 121.223 -0.172 0.000 2.046 183 L HA -0.170 4.070 4.340 -0.168 0.000 0.208 183 L C 2.899 179.630 176.870 -0.232 0.000 1.077 183 L CA 1.484 56.134 54.840 -0.316 0.000 0.747 183 L CB -0.591 41.225 42.059 -0.406 0.000 0.896 183 L HN 0.348 nan 8.230 nan 0.000 0.432 184 Q N -0.244 119.394 119.800 -0.270 0.000 2.124 184 Q HA -0.190 4.049 4.340 -0.168 0.000 0.202 184 Q C 2.386 178.315 176.000 -0.117 0.000 0.977 184 Q CA 1.234 56.803 55.803 -0.390 0.000 0.850 184 Q CB -0.090 28.198 28.738 -0.750 0.000 0.901 184 Q HN 0.512 nan 8.270 nan 0.000 0.429 185 L N 0.167 121.348 121.223 -0.070 0.000 2.046 185 L HA -0.200 4.039 4.340 -0.168 0.000 0.208 185 L C 2.242 179.123 176.870 0.019 0.000 1.077 185 L CA 0.929 55.773 54.840 0.007 0.000 0.747 185 L CB -0.284 41.748 42.059 -0.046 0.000 0.896 185 L HN 0.262 nan 8.230 nan 0.000 0.432 186 I N -0.588 119.962 120.570 -0.035 0.000 2.179 186 I HA -0.303 3.766 4.170 -0.168 0.000 0.242 186 I C 2.687 178.808 176.117 0.007 0.000 1.088 186 I CA 1.318 62.596 61.300 -0.036 0.000 1.357 186 I CB -0.293 37.654 38.000 -0.089 0.000 1.051 186 I HN 0.193 nan 8.210 nan 0.000 0.409 187 R N 0.033 120.549 120.500 0.027 0.000 2.115 187 R HA -0.104 4.136 4.340 -0.168 0.000 0.230 187 R C 2.326 178.729 176.300 0.171 0.000 1.111 187 R CA 1.233 57.391 56.100 0.096 0.000 0.976 187 R CB -0.213 30.165 30.300 0.130 0.000 0.870 187 R HN 0.383 nan 8.270 nan 0.000 0.445 188 M N -0.171 119.565 119.600 0.227 0.000 2.099 188 M HA -0.099 4.281 4.480 -0.168 0.000 0.262 188 M C 2.525 178.948 176.300 0.206 0.000 1.067 188 M CA 1.694 57.140 55.300 0.244 0.000 1.124 188 M CB -0.316 32.449 32.600 0.274 0.000 1.353 188 M HN 0.222 nan 8.290 nan 0.000 0.410 189 A N 0.133 123.052 122.820 0.165 0.000 1.972 189 A HA -0.151 4.068 4.320 -0.168 0.000 0.219 189 A C 1.706 179.319 177.584 0.048 0.000 1.169 189 A CA 1.533 53.661 52.037 0.153 0.000 0.635 189 A CB -0.550 18.462 19.000 0.021 0.000 0.810 189 A HN 0.574 nan 8.150 nan 0.000 0.446 190 E N -0.570 119.646 120.200 0.027 0.000 2.463 190 E HA 0.088 4.337 4.350 -0.168 0.000 0.193 190 E C -0.632 175.993 176.600 0.043 0.000 1.041 190 E CA -0.248 56.156 56.400 0.006 0.000 0.879 190 E CB 0.057 29.750 29.700 -0.012 0.000 0.997 190 E HN 0.496 nan 8.360 nan 0.000 0.478 191 K N 1.192 121.637 120.400 0.076 0.000 3.278 191 K HA -0.226 3.994 4.320 -0.168 0.000 0.270 191 K C -0.401 176.222 176.600 0.039 0.000 0.955 191 K CA 0.489 56.814 56.287 0.063 0.000 0.723 191 K CB -1.771 30.757 32.500 0.047 0.000 1.382 191 K HN 0.210 nan 8.250 nan 0.000 0.461 192 N N -0.334 118.399 118.700 0.055 0.000 2.733 192 N HA 0.332 4.971 4.740 -0.168 0.000 0.271 192 N C -0.066 175.493 175.510 0.083 0.000 1.720 192 N CA 0.188 53.265 53.050 0.044 0.000 0.803 192 N CB 0.739 39.247 38.487 0.034 0.000 1.208 192 N HN 0.340 nan 8.380 nan 0.000 0.498 193 A N 0.484 123.359 122.820 0.092 0.000 2.430 193 A HA 0.150 4.369 4.320 -0.168 0.000 0.243 193 A C 1.196 178.891 177.584 0.184 0.000 1.254 193 A CA -0.108 52.053 52.037 0.206 0.000 0.914 193 A CB 0.207 19.328 19.000 0.201 0.000 0.998 193 A HN 0.432 nan 8.150 nan 0.000 0.515 194 D N 1.177 121.629 120.400 0.087 0.000 2.104 194 D HA -0.112 4.428 4.640 -0.168 0.000 0.194 194 D C 0.035 176.443 176.300 0.179 0.000 0.994 194 D CA 1.007 55.062 54.000 0.092 0.000 0.830 194 D CB -0.140 40.702 40.800 0.069 0.000 0.959 194 D HN 0.280 nan 8.370 nan 0.000 0.452 195 N N 0.962 119.761 118.700 0.165 0.000 2.739 195 N HA -0.040 4.600 4.740 -0.168 0.000 0.266 195 N C 0.530 176.157 175.510 0.195 0.000 1.168 195 N CA -0.064 53.075 53.050 0.148 0.000 1.055 195 N CB 0.271 38.807 38.487 0.082 0.000 1.393 195 N HN 0.413 nan 8.380 nan 0.000 0.514 196 W N 2.618 123.921 121.300 0.005 0.000 2.846 196 W HA 0.107 4.662 4.660 -0.175 0.000 0.273 196 W C 0.997 177.518 176.519 0.003 0.000 1.081 196 W CA 0.254 57.600 57.345 0.001 0.000 1.692 196 W CB 0.076 29.538 29.460 0.002 0.000 1.106 196 W HN 0.266 nan 8.180 nan 0.000 0.577 197 L N 1.258 122.552 121.223 0.117 0.000 2.156 197 L HA -0.140 4.099 4.340 -0.168 0.000 0.208 197 L C 0.894 177.742 176.870 -0.037 0.000 1.095 197 L CA 1.428 56.263 54.840 -0.009 0.000 0.770 197 L CB -0.850 41.252 42.059 0.072 0.000 0.914 197 L HN 0.123 nan 8.230 nan 0.000 0.439 198 N N 0.613 119.315 118.700 0.003 0.000 3.209 198 N HA 0.033 4.672 4.740 -0.168 0.000 0.309 198 N C 1.508 177.001 175.510 -0.029 0.000 1.384 198 N CA -0.200 52.844 53.050 -0.009 0.000 1.173 198 N CB 0.400 38.892 38.487 0.009 0.000 1.460 198 N HN 0.208 nan 8.380 nan 0.000 0.534 199 M N -0.459 119.090 119.600 -0.084 0.000 2.358 199 M HA -0.095 4.285 4.480 -0.168 0.000 0.264 199 M C 1.102 177.335 176.300 -0.111 0.000 1.064 199 M CA 1.495 56.721 55.300 -0.124 0.000 1.093 199 M CB -1.076 31.384 32.600 -0.234 0.000 1.401 199 M HN 0.379 nan 8.290 nan 0.000 0.440 200 S N -0.434 115.214 115.700 -0.086 0.000 2.524 200 S HA 0.160 4.529 4.470 -0.168 0.000 0.216 200 S C 0.797 175.379 174.600 -0.030 0.000 0.987 200 S CA -0.413 57.741 58.200 -0.076 0.000 0.909 200 S CB -0.122 63.046 63.200 -0.054 0.000 0.781 200 S HN 0.410 nan 8.310 nan 0.000 0.521 201 K N 2.996 123.384 120.400 -0.020 0.000 2.484 201 K HA 0.096 4.315 4.320 -0.168 0.000 0.280 201 K C 0.128 176.728 176.600 -0.000 0.000 1.013 201 K CA 0.477 56.760 56.287 -0.008 0.000 1.029 201 K CB -0.357 32.140 32.500 -0.006 0.000 0.902 201 K HN 0.183 nan 8.250 nan 0.000 0.481 202 N N 2.100 120.802 118.700 0.003 0.000 2.708 202 N HA -0.256 4.383 4.740 -0.168 0.000 0.251 202 N C 0.493 176.015 175.510 0.021 0.000 1.123 202 N CA 1.020 54.075 53.050 0.008 0.000 0.739 202 N CB -1.430 37.062 38.487 0.008 0.000 1.113 202 N HN 0.539 nan 8.380 nan 0.000 0.561 203 L N 1.141 122.386 121.223 0.036 0.000 2.042 203 L HA -0.143 4.096 4.340 -0.168 0.000 0.210 203 L C 1.950 178.896 176.870 0.126 0.000 1.076 203 L CA 2.019 56.899 54.840 0.067 0.000 0.749 203 L CB -0.183 41.906 42.059 0.050 0.000 0.893 203 L HN 0.101 nan 8.230 nan 0.000 0.432 204 E N -0.315 119.944 120.200 0.098 0.000 2.265 204 E HA -0.201 4.048 4.350 -0.168 0.000 0.196 204 E C 1.913 178.466 176.600 -0.078 0.000 0.996 204 E CA 1.196 57.555 56.400 -0.069 0.000 0.832 204 E CB -0.083 29.554 29.700 -0.106 0.000 0.756 204 E HN 0.497 nan 8.360 nan 0.000 0.491 205 K N -0.286 120.100 120.400 -0.023 0.000 2.352 205 K HA 0.140 4.359 4.320 -0.168 0.000 0.194 205 K C 1.227 177.825 176.600 -0.003 0.000 1.038 205 K CA 0.385 56.660 56.287 -0.020 0.000 1.023 205 K CB 0.525 33.019 32.500 -0.010 0.000 0.840 205 K HN 0.031 nan 8.250 nan 0.000 0.519 206 E N 0.645 120.853 120.200 0.013 0.000 2.490 206 E HA 0.148 4.397 4.350 -0.168 0.000 0.209 206 E C 0.267 176.881 176.600 0.023 0.000 0.971 206 E CA -0.012 56.399 56.400 0.019 0.000 0.988 206 E CB 0.621 30.335 29.700 0.023 0.000 1.029 206 E HN 0.274 nan 8.360 nan 0.000 0.496 207 I N -1.626 118.967 120.570 0.039 0.000 2.892 207 I HA 0.441 4.511 4.170 -0.168 0.000 0.306 207 I C 0.179 176.327 176.117 0.051 0.000 1.078 207 I CA -1.297 60.029 61.300 0.043 0.000 1.032 207 I CB 1.892 39.918 38.000 0.044 0.000 1.229 207 I HN -0.207 nan 8.210 nan 0.000 0.435 208 S N 3.739 119.460 115.700 0.036 0.000 2.558 208 S HA -0.007 4.363 4.470 -0.168 0.000 0.291 208 S C 0.922 175.565 174.600 0.071 0.000 1.306 208 S CA -0.478 57.741 58.200 0.032 0.000 1.056 208 S CB 1.022 64.230 63.200 0.013 0.000 0.836 208 S HN 0.775 nan 8.310 nan 0.000 0.504 209 L N 2.203 123.452 121.223 0.043 0.000 2.043 209 L HA -0.126 4.114 4.340 -0.168 0.000 0.212 209 L C 2.566 179.500 176.870 0.106 0.000 1.075 209 L CA 2.497 57.374 54.840 0.062 0.000 0.752 209 L CB -1.322 40.745 42.059 0.014 0.000 0.891 209 L HN 1.054 nan 8.230 nan 0.000 0.432 210 E N -0.750 119.488 120.200 0.064 0.000 2.048 210 E HA -0.302 3.947 4.350 -0.168 0.000 0.202 210 E C 1.823 178.468 176.600 0.075 0.000 1.021 210 E CA 1.888 58.322 56.400 0.056 0.000 0.825 210 E CB -0.139 29.575 29.700 0.024 0.000 0.756 210 E HN 0.564 nan 8.360 nan 0.000 0.454 211 N N -0.729 118.013 118.700 0.070 0.000 2.354 211 N HA -0.125 4.514 4.740 -0.168 0.000 0.179 211 N C 1.513 177.094 175.510 0.119 0.000 1.021 211 N CA 0.703 53.792 53.050 0.066 0.000 0.887 211 N CB -0.361 38.137 38.487 0.017 0.000 0.974 211 N HN 0.303 nan 8.380 nan 0.000 0.437 212 Y N 2.126 122.455 120.300 0.048 0.000 2.097 212 Y HA -0.186 4.263 4.550 -0.168 0.000 0.282 212 Y C 2.131 178.112 175.900 0.135 0.000 1.152 212 Y CA 1.779 59.934 58.100 0.090 0.000 1.136 212 Y CB 0.020 38.510 38.460 0.050 0.000 0.975 212 Y HN -0.068 nan 8.280 nan 0.000 0.498 213 K N -0.009 120.567 120.400 0.294 0.000 2.057 213 K HA -0.181 4.038 4.320 -0.168 0.000 0.207 213 K C 2.086 178.743 176.600 0.093 0.000 1.049 213 K CA 1.759 58.159 56.287 0.189 0.000 0.931 213 K CB -0.138 32.446 32.500 0.139 0.000 0.714 213 K HN 0.265 nan 8.250 nan 0.000 0.440 214 K N 0.049 120.500 120.400 0.085 0.000 2.057 214 K HA -0.154 4.066 4.320 -0.168 0.000 0.207 214 K C 2.001 178.627 176.600 0.042 0.000 1.049 214 K CA 1.371 57.690 56.287 0.053 0.000 0.931 214 K CB -0.229 32.301 32.500 0.050 0.000 0.714 214 K HN 0.071 nan 8.250 nan 0.000 0.440 215 F N 1.830 121.720 119.950 -0.100 0.000 2.102 215 F HA -0.212 4.215 4.527 -0.167 0.000 0.298 215 F C 2.172 177.879 175.800 -0.154 0.000 1.105 215 F CA 1.416 59.324 58.000 -0.153 0.000 1.239 215 F CB -0.455 38.394 39.000 -0.251 0.000 0.991 215 F HN -0.020 nan 8.300 nan 0.000 0.474 216 A N 0.182 122.869 122.820 -0.222 0.000 1.940 216 A HA -0.255 3.964 4.320 -0.168 0.000 0.219 216 A C 2.227 179.683 177.584 -0.213 0.000 1.176 216 A CA 1.926 53.819 52.037 -0.240 0.000 0.631 216 A CB -0.803 18.180 19.000 -0.028 0.000 0.814 216 A HN 0.488 nan 8.150 nan 0.000 0.446 217 K N -0.574 119.747 120.400 -0.132 0.000 2.442 217 K HA -0.079 4.140 4.320 -0.168 0.000 0.198 217 K C 1.573 178.102 176.600 -0.118 0.000 1.042 217 K CA 1.403 57.639 56.287 -0.085 0.000 0.958 217 K CB -0.202 32.282 32.500 -0.027 0.000 0.766 217 K HN 0.734 nan 8.250 nan 0.000 0.474 218 T N -1.738 112.676 114.554 -0.233 0.000 3.144 218 T HA 0.005 4.254 4.350 -0.168 0.000 0.249 218 T C 0.652 175.175 174.700 -0.295 0.000 1.089 218 T CA -0.250 61.710 62.100 -0.234 0.000 0.989 218 T CB -0.195 68.529 68.868 -0.241 0.000 0.992 218 T HN 0.078 nan 8.240 nan 0.000 0.540 219 T N -0.373 114.004 114.554 -0.295 0.000 2.929 219 T HA 0.807 5.057 4.350 -0.168 0.000 0.284 219 T C -0.439 174.186 174.700 -0.126 0.000 1.014 219 T CA -0.584 61.372 62.100 -0.240 0.000 1.051 219 T CB 1.774 70.483 68.868 -0.264 0.000 1.028 219 T HN 0.548 nan 8.240 nan 0.000 0.485 220 A N 1.931 124.697 122.820 -0.090 0.000 2.574 220 A HA 0.743 4.963 4.320 -0.168 0.000 0.297 220 A C -0.273 177.293 177.584 -0.032 0.000 1.062 220 A CA -1.193 50.818 52.037 -0.043 0.000 0.686 220 A CB 1.422 20.411 19.000 -0.018 0.000 1.285 220 A HN 0.904 nan 8.150 nan 0.000 0.403 221 R N -0.216 120.272 120.500 -0.021 0.000 2.531 221 R HA 0.451 4.690 4.340 -0.168 0.000 0.260 221 R C -0.398 175.894 176.300 -0.014 0.000 1.144 221 R CA -0.873 55.217 56.100 -0.017 0.000 1.171 221 R CB 0.389 30.679 30.300 -0.017 0.000 1.199 221 R HN 0.497 nan 8.270 nan 0.000 0.594 222 L N 2.130 123.345 121.223 -0.013 0.000 2.505 222 L HA 0.123 4.362 4.340 -0.168 0.000 0.279 222 L C -1.052 175.785 176.870 -0.055 0.000 1.211 222 L CA 0.881 55.714 54.840 -0.013 0.000 1.059 222 L CB -1.184 40.876 42.059 0.003 0.000 1.340 222 L HN 0.538 nan 8.230 nan 0.000 0.447 223 D N 1.060 121.413 120.400 -0.078 0.000 2.931 223 D HA 0.129 4.669 4.640 -0.168 0.000 0.215 223 D C 0.665 176.881 176.300 -0.140 0.000 1.297 223 D CA -0.510 53.410 54.000 -0.133 0.000 0.892 223 D CB 1.251 42.008 40.800 -0.072 0.000 1.642 223 D HN 0.284 nan 8.370 nan 0.000 0.560 224 K N 1.890 122.120 120.400 -0.284 0.000 2.034 224 K HA -0.179 4.040 4.320 -0.168 0.000 0.214 224 K C 1.404 178.093 176.600 0.148 0.000 1.051 224 K CA 2.001 58.205 56.287 -0.137 0.000 0.931 224 K CB -0.108 32.262 32.500 -0.216 0.000 0.715 224 K HN 0.368 nan 8.250 nan 0.000 0.446 225 V N 1.483 121.442 119.914 0.076 0.000 2.295 225 V HA -0.226 3.793 4.120 -0.168 0.000 0.246 225 V C 2.114 178.282 176.094 0.124 0.000 1.049 225 V CA 2.027 64.394 62.300 0.112 0.000 1.024 225 V CB -0.451 31.390 31.823 0.030 0.000 0.648 225 V HN 0.412 nan 8.190 nan 0.000 0.447 226 E N -0.185 120.052 120.200 0.062 0.000 2.110 226 E HA -0.188 4.061 4.350 -0.168 0.000 0.193 226 E C 2.242 178.888 176.600 0.077 0.000 0.988 226 E CA 1.156 57.587 56.400 0.052 0.000 0.804 226 E CB -0.177 29.530 29.700 0.013 0.000 0.745 226 E HN 0.498 nan 8.360 nan 0.000 0.458 227 L N -0.102 121.166 121.223 0.075 0.000 2.017 227 L HA -0.190 4.049 4.340 -0.168 0.000 0.208 227 L C 2.296 179.243 176.870 0.129 0.000 1.073 227 L CA 1.131 56.023 54.840 0.087 0.000 0.745 227 L CB -0.401 41.664 42.059 0.011 0.000 0.894 227 L HN 0.095 nan 8.230 nan 0.000 0.432 228 F N 0.240 120.244 119.950 0.089 0.000 2.091 228 F HA -0.255 4.172 4.527 -0.167 0.000 0.299 228 F C 2.745 178.625 175.800 0.134 0.000 1.103 228 F CA 1.474 59.525 58.000 0.084 0.000 1.228 228 F CB -0.346 38.670 39.000 0.027 0.000 0.984 228 F HN 0.070 nan 8.300 nan 0.000 0.477 229 E N 0.047 120.412 120.200 0.276 0.000 2.051 229 E HA -0.207 4.042 4.350 -0.168 0.000 0.192 229 E C 2.444 179.141 176.600 0.162 0.000 0.991 229 E CA 1.243 57.754 56.400 0.186 0.000 0.799 229 E CB -0.762 29.006 29.700 0.114 0.000 0.748 229 E HN 0.357 nan 8.360 nan 0.000 0.449 230 A N 0.305 123.199 122.820 0.125 0.000 1.877 230 A HA -0.199 4.020 4.320 -0.168 0.000 0.216 230 A C 2.119 179.750 177.584 0.079 0.000 1.186 230 A CA 1.365 53.430 52.037 0.046 0.000 0.620 230 A CB -0.933 18.050 19.000 -0.029 0.000 0.822 230 A HN 0.250 nan 8.150 nan 0.000 0.443 231 Y N 0.020 120.371 120.300 0.085 0.000 2.145 231 Y HA -0.223 4.226 4.550 -0.168 0.000 0.286 231 Y C 2.516 178.711 175.900 0.492 0.000 1.145 231 Y CA 2.178 60.388 58.100 0.182 0.000 1.148 231 Y CB -0.141 38.238 38.460 -0.135 0.000 0.981 231 Y HN 0.333 nan 8.280 nan 0.000 0.507 232 K N 0.134 120.838 120.400 0.505 0.000 2.026 232 K HA -0.209 4.010 4.320 -0.168 0.000 0.208 232 K C 1.677 178.446 176.600 0.281 0.000 1.048 232 K CA 1.782 58.321 56.287 0.420 0.000 0.929 232 K CB -0.170 32.514 32.500 0.306 0.000 0.713 232 K HN 0.250 nan 8.250 nan 0.000 0.439 233 N N 0.489 119.310 118.700 0.202 0.000 2.309 233 N HA -0.082 4.558 4.740 -0.168 0.000 0.182 233 N C 1.730 177.307 175.510 0.111 0.000 1.018 233 N CA 1.035 54.156 53.050 0.118 0.000 0.876 233 N CB -0.163 38.362 38.487 0.064 0.000 0.972 233 N HN 0.143 nan 8.380 nan 0.000 0.434 234 S N 1.074 116.883 115.700 0.181 0.000 2.368 234 S HA -0.072 4.298 4.470 -0.168 0.000 0.225 234 S C 1.878 176.607 174.600 0.214 0.000 1.030 234 S CA 0.497 58.834 58.200 0.228 0.000 0.999 234 S CB -0.237 63.186 63.200 0.373 0.000 0.844 234 S HN 0.192 nan 8.310 nan 0.000 0.459 235 L N 2.003 123.365 121.223 0.232 0.000 2.027 235 L HA 0.048 4.287 4.340 -0.168 0.000 0.206 235 L C 1.982 178.808 176.870 -0.073 0.000 1.074 235 L CA 1.566 56.379 54.840 -0.045 0.000 0.745 235 L CB -0.805 41.067 42.059 -0.311 0.000 0.898 235 L HN 0.276 nan 8.230 nan 0.000 0.433 236 L N -1.179 120.046 121.223 0.004 0.000 2.079 236 L HA -0.243 3.997 4.340 -0.168 0.000 0.210 236 L C 2.492 179.349 176.870 -0.021 0.000 1.081 236 L CA 1.139 55.982 54.840 0.004 0.000 0.752 236 L CB -0.763 41.319 42.059 0.040 0.000 0.896 236 L HN 0.374 nan 8.230 nan 0.000 0.433 237 L N -0.560 120.645 121.223 -0.030 0.000 2.027 237 L HA -0.126 4.114 4.340 -0.168 0.000 0.206 237 L C 2.357 179.155 176.870 -0.121 0.000 1.074 237 L CA 1.629 56.439 54.840 -0.050 0.000 0.745 237 L CB -0.458 41.586 42.059 -0.024 0.000 0.898 237 L HN -0.089 nan 8.230 nan 0.000 0.433 238 V N -0.263 119.501 119.914 -0.249 0.000 2.407 238 V HA -0.327 3.692 4.120 -0.168 0.000 0.248 238 V C 2.609 178.586 176.094 -0.195 0.000 1.055 238 V CA 2.138 64.210 62.300 -0.379 0.000 1.049 238 V CB -0.550 30.717 31.823 -0.927 0.000 0.662 238 V HN 0.462 nan 8.190 nan 0.000 0.455 239 M N -0.464 119.063 119.600 -0.123 0.000 2.108 239 M HA -0.202 4.177 4.480 -0.168 0.000 0.261 239 M C 1.993 178.304 176.300 0.018 0.000 1.066 239 M CA 1.939 57.232 55.300 -0.012 0.000 1.107 239 M CB -0.641 31.978 32.600 0.032 0.000 1.356 239 M HN 0.312 nan 8.290 nan 0.000 0.406 240 D N 0.655 121.053 120.400 -0.004 0.000 2.104 240 D HA -0.125 4.414 4.640 -0.168 0.000 0.194 240 D C 2.067 178.379 176.300 0.021 0.000 0.994 240 D CA 1.349 55.353 54.000 0.007 0.000 0.830 240 D CB -0.418 40.379 40.800 -0.005 0.000 0.959 240 D HN 0.333 nan 8.370 nan 0.000 0.452 241 L N 0.520 121.737 121.223 -0.009 0.000 2.046 241 L HA -0.161 4.079 4.340 -0.168 0.000 0.208 241 L C 2.595 179.506 176.870 0.068 0.000 1.077 241 L CA 0.928 55.779 54.840 0.019 0.000 0.747 241 L CB -0.434 41.603 42.059 -0.037 0.000 0.896 241 L HN 0.036 nan 8.230 nan 0.000 0.432 242 Q N 0.383 120.198 119.800 0.025 0.000 2.084 242 Q HA -0.208 4.032 4.340 -0.168 0.000 0.202 242 Q C 2.373 178.412 176.000 0.065 0.000 0.978 242 Q CA 2.236 58.066 55.803 0.046 0.000 0.844 242 Q CB -0.076 28.677 28.738 0.026 0.000 0.898 242 Q HN 0.591 nan 8.270 nan 0.000 0.426 243 S N -1.195 114.539 115.700 0.057 0.000 2.423 243 S HA -0.171 4.198 4.470 -0.168 0.000 0.231 243 S C 1.770 176.398 174.600 0.047 0.000 1.014 243 S CA 1.293 59.510 58.200 0.028 0.000 0.965 243 S CB -0.457 62.738 63.200 -0.008 0.000 0.785 243 S HN 0.574 nan 8.310 nan 0.000 0.495 244 H N 1.394 120.463 119.070 -0.002 0.000 2.343 244 H HA 0.268 4.723 4.556 -0.168 0.000 0.303 244 H C 1.801 177.138 175.328 0.015 0.000 1.068 244 H CA 1.648 57.697 56.048 0.001 0.000 1.359 244 H CB -0.354 29.412 29.762 0.006 0.000 1.402 244 H HN 0.337 nan 8.280 nan 0.000 0.515 245 L N -0.276 121.009 121.223 0.103 0.000 2.201 245 L HA -0.078 4.162 4.340 -0.168 0.000 0.212 245 L C 2.287 179.195 176.870 0.063 0.000 1.105 245 L CA 0.632 55.546 54.840 0.123 0.000 0.775 245 L CB -0.249 41.959 42.059 0.249 0.000 0.913 245 L HN 0.331 nan 8.230 nan 0.000 0.440 246 I N 0.325 120.910 120.570 0.025 0.000 2.361 246 I HA -0.276 3.793 4.170 -0.168 0.000 0.251 246 I C 2.274 178.356 176.117 -0.057 0.000 1.133 246 I CA 1.552 62.859 61.300 0.011 0.000 1.413 246 I CB -0.100 37.907 38.000 0.011 0.000 1.073 246 I HN 0.242 nan 8.210 nan 0.000 0.424 247 E N -0.386 119.736 120.200 -0.130 0.000 2.204 247 E HA -0.260 3.990 4.350 -0.168 0.000 0.195 247 E C 1.954 178.418 176.600 -0.227 0.000 0.990 247 E CA 1.230 57.523 56.400 -0.177 0.000 0.821 247 E CB -0.064 29.492 29.700 -0.241 0.000 0.750 247 E HN 0.674 nan 8.360 nan 0.000 0.477 248 Q N -1.312 118.296 119.800 -0.319 0.000 2.423 248 Q HA 0.102 4.341 4.340 -0.168 0.000 0.231 248 Q C -0.345 175.271 176.000 -0.640 0.000 0.894 248 Q CA 0.308 55.768 55.803 -0.572 0.000 0.938 248 Q CB 0.724 28.913 28.738 -0.914 0.000 1.079 248 Q HN 0.158 nan 8.270 nan 0.000 0.552 249 Y N -0.092 120.192 120.300 -0.027 0.000 2.570 249 Y HA 0.349 4.799 4.550 -0.166 0.000 0.345 249 Y C -0.308 175.589 175.900 -0.004 0.000 1.014 249 Y CA -1.586 56.509 58.100 -0.009 0.000 1.063 249 Y CB 0.949 39.413 38.460 0.008 0.000 1.272 249 Y HN -0.146 nan 8.280 nan 0.000 0.477 250 N N 2.702 121.506 118.700 0.172 0.000 2.401 250 N HA 0.300 4.939 4.740 -0.168 0.000 0.255 250 N C -1.233 174.337 175.510 0.099 0.000 1.110 250 N CA -0.023 53.087 53.050 0.100 0.000 0.949 250 N CB 0.671 39.199 38.487 0.069 0.000 1.110 250 N HN 0.494 nan 8.380 nan 0.000 0.490 251 L N 2.337 123.610 121.223 0.084 0.000 2.317 251 L HA 0.333 4.573 4.340 -0.168 0.000 0.281 251 L C 1.382 178.283 176.870 0.052 0.000 1.024 251 L CA -0.566 54.318 54.840 0.072 0.000 0.810 251 L CB 1.735 43.841 42.059 0.078 0.000 1.240 251 L HN 0.303 nan 8.230 nan 0.000 0.427 252 K N 1.285 121.712 120.400 0.045 0.000 2.186 252 K HA 0.084 4.303 4.320 -0.168 0.000 0.202 252 K C 0.166 176.784 176.600 0.030 0.000 1.052 252 K CA 0.426 56.734 56.287 0.035 0.000 0.965 252 K CB 0.328 32.849 32.500 0.034 0.000 0.746 252 K HN 0.291 nan 8.250 nan 0.000 0.457 253 V N 3.331 123.264 119.914 0.031 0.000 2.389 253 V HA 0.045 4.065 4.120 -0.168 0.000 0.264 253 V C 0.374 176.487 176.094 0.032 0.000 1.049 253 V CA -0.386 61.929 62.300 0.026 0.000 0.932 253 V CB 0.356 32.195 31.823 0.027 0.000 1.011 253 V HN 0.334 nan 8.190 nan 0.000 0.475 254 T N 0.519 115.089 114.554 0.028 0.000 2.912 254 T HA 0.288 4.537 4.350 -0.168 0.000 0.280 254 T C 1.115 175.846 174.700 0.053 0.000 0.989 254 T CA -0.225 61.904 62.100 0.048 0.000 0.995 254 T CB 1.136 70.031 68.868 0.045 0.000 1.077 254 T HN 0.640 nan 8.240 nan 0.000 0.531 255 H N 0.207 119.275 119.070 -0.005 0.000 2.387 255 H HA -0.076 4.380 4.556 -0.168 0.000 0.299 255 H C 1.395 176.717 175.328 -0.011 0.000 1.099 255 H CA 2.333 58.374 56.048 -0.011 0.000 1.315 255 H CB -0.412 29.346 29.762 -0.007 0.000 1.380 255 H HN 0.707 nan 8.280 nan 0.000 0.513 256 D N 0.095 120.472 120.400 -0.039 0.000 2.104 256 D HA -0.156 4.383 4.640 -0.168 0.000 0.194 256 D C 2.334 178.569 176.300 -0.107 0.000 0.994 256 D CA 1.660 55.613 54.000 -0.078 0.000 0.830 256 D CB -0.291 40.509 40.800 0.001 0.000 0.959 256 D HN 0.491 nan 8.370 nan 0.000 0.452 257 I N 0.300 120.828 120.570 -0.069 0.000 2.226 257 I HA -0.229 3.840 4.170 -0.168 0.000 0.245 257 I C 2.318 178.376 176.117 -0.098 0.000 1.100 257 I CA 0.686 61.950 61.300 -0.061 0.000 1.374 257 I CB -0.186 37.797 38.000 -0.029 0.000 1.057 257 I HN 0.006 nan 8.210 nan 0.000 0.413 258 L N 0.073 121.215 121.223 -0.135 0.000 2.131 258 L HA -0.176 4.063 4.340 -0.168 0.000 0.210 258 L C 2.617 179.347 176.870 -0.232 0.000 1.092 258 L CA 1.080 55.811 54.840 -0.183 0.000 0.759 258 L CB -0.633 41.326 42.059 -0.166 0.000 0.903 258 L HN 0.260 nan 8.230 nan 0.000 0.435 259 E N 0.205 120.228 120.200 -0.296 0.000 2.110 259 E HA -0.230 4.020 4.350 -0.168 0.000 0.193 259 E C 2.240 178.780 176.600 -0.101 0.000 0.988 259 E CA 0.987 57.245 56.400 -0.237 0.000 0.804 259 E CB -0.060 29.470 29.700 -0.283 0.000 0.745 259 E HN 0.378 nan 8.360 nan 0.000 0.458 260 R N 0.454 120.909 120.500 -0.076 0.000 2.081 260 R HA -0.067 4.172 4.340 -0.168 0.000 0.235 260 R C 2.593 178.918 176.300 0.043 0.000 1.131 260 R CA 0.859 56.954 56.100 -0.009 0.000 0.960 260 R CB -0.167 30.122 30.300 -0.019 0.000 0.856 260 R HN 0.120 nan 8.270 nan 0.000 0.436 261 L N 0.353 121.567 121.223 -0.015 0.000 2.046 261 L HA -0.210 4.029 4.340 -0.168 0.000 0.208 261 L C 2.418 179.340 176.870 0.086 0.000 1.077 261 L CA 0.782 55.639 54.840 0.028 0.000 0.747 261 L CB -0.568 41.339 42.059 -0.254 0.000 0.896 261 L HN 0.282 nan 8.230 nan 0.000 0.432 262 L N 0.441 121.634 121.223 -0.051 0.000 2.012 262 L HA -0.215 4.025 4.340 -0.168 0.000 0.210 262 L C 2.282 179.241 176.870 0.148 0.000 1.073 262 L CA 1.819 56.681 54.840 0.036 0.000 0.748 262 L CB -0.814 41.228 42.059 -0.028 0.000 0.891 262 L HN 0.247 nan 8.230 nan 0.000 0.431 263 N N -1.304 117.468 118.700 0.121 0.000 2.223 263 N HA -0.259 4.380 4.740 -0.168 0.000 0.185 263 N C 1.833 177.459 175.510 0.193 0.000 1.016 263 N CA 1.488 54.615 53.050 0.129 0.000 0.863 263 N CB -0.578 37.967 38.487 0.096 0.000 0.983 263 N HN 0.511 nan 8.380 nan 0.000 0.429 264 Y N 1.802 122.181 120.300 0.132 0.000 2.333 264 Y HA -0.051 4.398 4.550 -0.168 0.000 0.290 264 Y C 2.057 178.062 175.900 0.176 0.000 1.144 264 Y CA 0.820 59.011 58.100 0.152 0.000 1.228 264 Y CB -0.360 38.214 38.460 0.189 0.000 0.985 264 Y HN 0.006 nan 8.280 nan 0.000 0.542 265 I N -0.370 120.332 120.570 0.221 0.000 2.194 265 I HA -0.359 3.710 4.170 -0.168 0.000 0.246 265 I C 2.107 178.225 176.117 0.002 0.000 1.093 265 I CA 2.020 63.416 61.300 0.160 0.000 1.355 265 I CB -0.568 37.617 38.000 0.308 0.000 1.046 265 I HN 0.322 nan 8.210 nan 0.000 0.413 266 S N -1.114 114.579 115.700 -0.012 0.000 2.577 266 S HA 0.200 4.569 4.470 -0.168 0.000 0.219 266 S C 0.527 175.074 174.600 -0.088 0.000 0.962 266 S CA -0.483 57.683 58.200 -0.056 0.000 0.921 266 S CB -0.223 62.962 63.200 -0.024 0.000 0.789 266 S HN 0.355 nan 8.310 nan 0.000 0.497 267 E N 0.000 120.109 120.200 -0.151 0.000 2.725 267 E HA 0.000 4.249 4.350 -0.168 0.000 0.291 267 E CA 0.000 56.311 56.400 -0.149 0.000 0.976 267 E CB 0.000 29.616 29.700 -0.141 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440