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 2big_1_B DATA FIRST_RESID 3 DATA SEQUENCE QVFNFNAGPS ALPKPALERA QKELLNFNDT QMSVMELSHR SQSYEEVHEQ DATA SEQUENCE AQNLLRELLQ IPNDYQILFL QGGASLQFTM LPMNLLTKGT IGNYVLTGSW DATA SEQUENCE SEKALKEAKL LGETHIAAST KANSYQSIPD FSEFQLNEND AYLHITSNNT DATA SEQUENCE IYGTQYQNFP EINHAPLIAD MSSDILSRPL KVNQFGMIYA GAQKNLGPSG DATA SEQUENCE VTVVIVKKDL LXXXVEQVPT MLQYATHIKS DSLYNTPPTF SIYMLRNVLD DATA SEQUENCE WIKDLGGAEA IAKQNEEKAK IIYDTIDESN GFYVGHAEKG SRSLMNVTFN DATA SEQUENCE LRNEELNQQF LAKAKEQGFV GLNGHRSVGG CRASIYNAVP IDACIALREL DATA SEQUENCE MIQFKENA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.646 176.000 -0.590 0.000 1.003 3 Q CA 0.000 55.555 55.803 -0.414 0.000 1.022 3 Q CB 0.000 28.515 28.738 -0.372 0.000 1.108 4 V N 2.994 122.442 119.914 -0.777 0.000 2.638 4 V HA 0.627 4.751 4.120 0.008 0.000 0.306 4 V C -1.225 174.333 176.094 -0.894 0.000 1.052 4 V CA -0.577 61.329 62.300 -0.657 0.000 0.885 4 V CB 1.490 33.120 31.823 -0.321 0.000 0.999 4 V HN 0.612 nan 8.190 nan 0.000 0.424 5 F N 2.968 122.767 119.950 -0.251 0.000 2.445 5 F HA 0.461 4.991 4.527 0.005 0.000 0.348 5 F C 0.349 176.098 175.800 -0.085 0.000 1.125 5 F CA -0.567 57.300 58.000 -0.222 0.000 0.983 5 F CB 1.467 40.264 39.000 -0.337 0.000 1.198 5 F HN 0.419 nan 8.300 nan 0.000 0.436 6 N N 3.796 122.455 118.700 -0.069 0.000 2.558 6 N HA 0.201 4.946 4.740 0.008 0.000 0.233 6 N C -0.575 174.839 175.510 -0.160 0.000 1.038 6 N CA -0.293 52.727 53.050 -0.051 0.000 0.934 6 N CB 0.051 38.495 38.487 -0.072 0.000 1.175 6 N HN 0.437 nan 8.380 nan 0.000 0.512 7 F N 0.856 120.871 119.950 0.108 0.000 2.730 7 F HA 0.305 4.836 4.527 0.006 0.000 0.295 7 F C 0.843 176.675 175.800 0.054 0.000 1.143 7 F CA -0.697 57.347 58.000 0.075 0.000 1.367 7 F CB -0.147 38.915 39.000 0.104 0.000 0.970 7 F HN 0.246 nan 8.300 nan 0.000 0.514 8 N N 0.755 119.560 118.700 0.175 0.000 2.441 8 N HA 0.081 4.825 4.740 0.008 0.000 0.251 8 N C 1.061 176.697 175.510 0.209 0.000 1.242 8 N CA 0.457 53.606 53.050 0.165 0.000 0.898 8 N CB 1.267 39.830 38.487 0.126 0.000 1.100 8 N HN 0.257 nan 8.380 nan 0.000 0.443 9 A N 0.729 123.687 122.820 0.230 0.000 2.238 9 A HA 0.397 4.722 4.320 0.008 0.000 0.210 9 A C 0.735 178.557 177.584 0.396 0.000 1.179 9 A CA 0.738 52.971 52.037 0.327 0.000 0.827 9 A CB -0.126 19.030 19.000 0.260 0.000 0.856 9 A HN 0.745 nan 8.150 nan 0.000 0.488 10 G N 0.251 109.203 108.800 0.252 0.000 2.163 10 G HA2 0.358 4.323 3.960 0.008 0.000 0.191 10 G HA3 0.358 4.323 3.960 0.008 0.000 0.191 10 G C -3.004 171.953 174.900 0.094 0.000 1.517 10 G CA -0.716 44.462 45.100 0.130 0.000 1.024 10 G HN 0.107 nan 8.290 nan 0.000 0.664 11 P HA 0.482 nan 4.420 nan 0.000 0.271 11 P C 0.415 177.758 177.300 0.071 0.000 1.233 11 P CA 0.172 63.291 63.100 0.032 0.000 0.795 11 P CB 0.683 32.393 31.700 0.016 0.000 0.936 12 S N -1.803 113.928 115.700 0.051 0.000 2.705 12 S HA 0.747 5.221 4.470 0.008 0.000 0.280 12 S C -0.802 173.815 174.600 0.028 0.000 1.174 12 S CA -0.834 57.424 58.200 0.097 0.000 0.823 12 S CB 0.867 64.209 63.200 0.237 0.000 1.162 12 S HN 0.560 nan 8.310 nan 0.000 0.487 13 A N 0.438 123.271 122.820 0.023 0.000 2.531 13 A HA 0.541 4.866 4.320 0.008 0.000 0.236 13 A C -0.247 177.279 177.584 -0.096 0.000 1.062 13 A CA -0.043 51.963 52.037 -0.053 0.000 0.760 13 A CB -0.655 18.297 19.000 -0.080 0.000 0.995 13 A HN 0.733 nan 8.150 nan 0.000 0.501 14 L N 2.367 123.498 121.223 -0.153 0.000 2.303 14 L HA 0.463 4.807 4.340 0.008 0.000 0.266 14 L C -2.208 174.436 176.870 -0.376 0.000 1.011 14 L CA -2.300 52.395 54.840 -0.242 0.000 0.818 14 L CB 1.949 43.895 42.059 -0.190 0.000 1.326 14 L HN 0.427 nan 8.230 nan 0.000 0.435 15 P HA 0.120 nan 4.420 nan 0.000 0.271 15 P C -0.145 176.857 177.300 -0.497 0.000 1.220 15 P CA -0.231 62.318 63.100 -0.917 0.000 0.768 15 P CB 0.624 31.213 31.700 -1.851 0.000 0.848 16 K N 3.972 124.175 120.400 -0.328 0.000 2.063 16 K HA -0.150 4.174 4.320 0.008 0.000 0.208 16 K C -0.847 175.676 176.600 -0.128 0.000 1.048 16 K CA 2.010 58.197 56.287 -0.167 0.000 0.928 16 K CB -1.551 30.895 32.500 -0.090 0.000 0.713 16 K HN 0.467 nan 8.250 nan 0.000 0.442 17 P HA -0.143 nan 4.420 nan 0.000 0.218 17 P C 0.981 178.252 177.300 -0.048 0.000 1.149 17 P CA 1.473 64.564 63.100 -0.015 0.000 0.817 17 P CB 0.042 31.817 31.700 0.125 0.000 0.785 18 A N -0.876 121.855 122.820 -0.148 0.000 1.930 18 A HA -0.124 4.201 4.320 0.008 0.000 0.217 18 A C 2.176 179.704 177.584 -0.094 0.000 1.175 18 A CA 1.266 53.221 52.037 -0.135 0.000 0.627 18 A CB -1.541 17.326 19.000 -0.222 0.000 0.815 18 A HN 0.116 nan 8.150 nan 0.000 0.443 19 L N -0.856 120.311 121.223 -0.093 0.000 2.072 19 L HA -0.152 4.193 4.340 0.008 0.000 0.205 19 L C 2.582 179.462 176.870 0.016 0.000 1.079 19 L CA 1.385 56.208 54.840 -0.028 0.000 0.752 19 L CB -0.465 41.565 42.059 -0.048 0.000 0.906 19 L HN 0.453 nan 8.230 nan 0.000 0.436 20 E N -0.239 119.960 120.200 -0.001 0.000 2.077 20 E HA -0.276 4.079 4.350 0.008 0.000 0.193 20 E C 2.225 178.857 176.600 0.054 0.000 0.989 20 E CA 1.078 57.492 56.400 0.023 0.000 0.800 20 E CB -0.111 29.597 29.700 0.013 0.000 0.746 20 E HN 0.305 nan 8.360 nan 0.000 0.452 21 R N 0.810 121.344 120.500 0.056 0.000 2.073 21 R HA -0.150 4.194 4.340 0.008 0.000 0.234 21 R C 2.266 178.668 176.300 0.170 0.000 1.134 21 R CA 1.425 57.581 56.100 0.094 0.000 0.952 21 R CB -0.237 30.104 30.300 0.068 0.000 0.850 21 R HN 0.155 nan 8.270 nan 0.000 0.433 22 A N 0.760 123.694 122.820 0.190 0.000 1.902 22 A HA -0.241 4.084 4.320 0.008 0.000 0.217 22 A C 2.120 179.852 177.584 0.246 0.000 1.181 22 A CA 1.564 53.803 52.037 0.337 0.000 0.623 22 A CB -0.643 18.573 19.000 0.360 0.000 0.818 22 A HN 0.608 nan 8.150 nan 0.000 0.443 23 Q N -0.263 119.630 119.800 0.156 0.000 2.050 23 Q HA -0.239 4.106 4.340 0.008 0.000 0.202 23 Q C 2.171 178.228 176.000 0.094 0.000 0.980 23 Q CA 2.063 57.928 55.803 0.105 0.000 0.840 23 Q CB -0.188 28.589 28.738 0.064 0.000 0.898 23 Q HN 0.676 nan 8.270 nan 0.000 0.424 24 K N 0.356 120.813 120.400 0.095 0.000 2.063 24 K HA -0.186 4.139 4.320 0.008 0.000 0.208 24 K C 1.304 177.958 176.600 0.089 0.000 1.048 24 K CA 1.791 58.124 56.287 0.078 0.000 0.928 24 K CB 0.015 32.558 32.500 0.072 0.000 0.713 24 K HN 0.414 nan 8.250 nan 0.000 0.442 25 E N 0.322 120.604 120.200 0.136 0.000 2.499 25 E HA -0.019 4.336 4.350 0.008 0.000 0.199 25 E C 1.439 178.126 176.600 0.144 0.000 1.016 25 E CA -0.153 56.336 56.400 0.149 0.000 0.933 25 E CB 0.144 29.970 29.700 0.210 0.000 1.050 25 E HN 0.141 nan 8.360 nan 0.000 0.462 26 L N 0.679 121.968 121.223 0.110 0.000 2.131 26 L HA -0.101 4.244 4.340 0.008 0.000 0.210 26 L C 1.895 178.784 176.870 0.032 0.000 1.092 26 L CA 1.586 56.467 54.840 0.068 0.000 0.759 26 L CB -0.016 42.069 42.059 0.042 0.000 0.903 26 L HN 0.305 nan 8.230 nan 0.000 0.435 27 L N -1.751 119.495 121.223 0.039 0.000 2.463 27 L HA 0.162 4.507 4.340 0.008 0.000 0.219 27 L C 0.317 177.214 176.870 0.045 0.000 1.088 27 L CA 0.073 54.927 54.840 0.024 0.000 0.849 27 L CB -0.099 41.968 42.059 0.014 0.000 1.012 27 L HN 0.248 nan 8.230 nan 0.000 0.468 28 N N 0.234 118.976 118.700 0.069 0.000 2.675 28 N HA 0.129 4.874 4.740 0.008 0.000 0.254 28 N C -1.428 174.146 175.510 0.107 0.000 1.224 28 N CA -0.468 52.625 53.050 0.072 0.000 0.777 28 N CB 0.636 39.144 38.487 0.036 0.000 1.256 28 N HN -0.047 nan 8.380 nan 0.000 0.531 29 F N 3.659 123.609 119.950 0.000 0.000 2.424 29 F HA 0.358 4.890 4.527 0.007 0.000 0.356 29 F C 1.082 176.898 175.800 0.027 0.000 1.110 29 F CA -0.183 57.823 58.000 0.010 0.000 1.161 29 F CB 0.460 39.444 39.000 -0.028 0.000 1.115 29 F HN 0.581 nan 8.300 nan 0.000 0.507 30 N N 4.388 122.629 118.700 -0.764 0.000 2.727 30 N HA -0.264 4.480 4.740 0.008 0.000 0.249 30 N C -0.211 175.138 175.510 -0.270 0.000 1.048 30 N CA 1.359 54.023 53.050 -0.644 0.000 0.714 30 N CB -1.229 36.641 38.487 -1.028 0.000 0.959 30 N HN 0.834 nan 8.380 nan 0.000 0.544 31 D N -3.307 117.002 120.400 -0.152 0.000 2.983 31 D HA -0.224 4.421 4.640 0.008 0.000 0.225 31 D C 0.999 177.278 176.300 -0.035 0.000 1.174 31 D CA 1.553 55.511 54.000 -0.070 0.000 0.831 31 D CB -1.673 39.089 40.800 -0.062 0.000 1.104 31 D HN 0.780 nan 8.370 nan 0.000 0.421 32 T N -3.460 111.085 114.554 -0.014 0.000 3.088 32 T HA -0.071 4.284 4.350 0.008 0.000 0.259 32 T C 1.114 175.836 174.700 0.036 0.000 1.122 32 T CA 0.764 62.882 62.100 0.030 0.000 1.095 32 T CB 0.399 69.322 68.868 0.091 0.000 0.930 32 T HN 0.120 nan 8.240 nan 0.000 0.508 33 Q N -0.362 119.457 119.800 0.032 0.000 2.460 33 Q HA -0.135 4.210 4.340 0.008 0.000 0.248 33 Q C -0.307 175.716 176.000 0.038 0.000 0.847 33 Q CA 1.030 56.851 55.803 0.029 0.000 1.214 33 Q CB -2.414 26.334 28.738 0.017 0.000 1.523 33 Q HN 0.669 nan 8.270 nan 0.000 0.602 34 M N -0.593 119.046 119.600 0.064 0.000 2.591 34 M HA 0.426 4.910 4.480 0.008 0.000 0.306 34 M C 0.347 176.698 176.300 0.085 0.000 1.190 34 M CA -0.565 54.771 55.300 0.060 0.000 0.889 34 M CB 2.281 34.918 32.600 0.062 0.000 1.728 34 M HN 0.023 nan 8.290 nan 0.000 0.458 35 S N 0.335 116.056 115.700 0.035 0.000 2.579 35 S HA 0.099 4.573 4.470 0.008 0.000 0.275 35 S C 0.985 175.566 174.600 -0.033 0.000 1.345 35 S CA -0.436 57.768 58.200 0.006 0.000 1.031 35 S CB 1.063 64.230 63.200 -0.055 0.000 0.892 35 S HN 0.625 nan 8.310 nan 0.000 0.529 36 V N 5.457 125.265 119.914 -0.176 0.000 2.568 36 V HA -0.162 3.963 4.120 0.008 0.000 0.253 36 V C 1.986 177.982 176.094 -0.164 0.000 1.072 36 V CA 2.254 64.328 62.300 -0.378 0.000 1.084 36 V CB -0.536 30.714 31.823 -0.955 0.000 0.676 36 V HN 0.951 nan 8.190 nan 0.000 0.469 37 M N -0.850 118.686 119.600 -0.107 0.000 2.549 37 M HA -0.081 4.404 4.480 0.008 0.000 0.260 37 M C 1.519 177.769 176.300 -0.083 0.000 1.076 37 M CA 1.407 56.652 55.300 -0.093 0.000 1.090 37 M CB -0.116 32.386 32.600 -0.164 0.000 1.418 37 M HN 0.414 nan 8.290 nan 0.000 0.486 38 E N -0.075 120.088 120.200 -0.061 0.000 2.498 38 E HA 0.218 4.573 4.350 0.008 0.000 0.203 38 E C -0.177 176.416 176.600 -0.013 0.000 1.013 38 E CA -0.173 56.206 56.400 -0.036 0.000 0.927 38 E CB 0.533 30.220 29.700 -0.023 0.000 1.012 38 E HN 0.423 nan 8.360 nan 0.000 0.482 39 L N 1.296 122.513 121.223 -0.011 0.000 2.371 39 L HA 0.182 4.527 4.340 0.008 0.000 0.272 39 L C 0.682 177.557 176.870 0.008 0.000 1.124 39 L CA -0.498 54.356 54.840 0.025 0.000 0.816 39 L CB 1.219 43.322 42.059 0.073 0.000 1.129 39 L HN -0.042 nan 8.230 nan 0.000 0.448 40 S N 1.111 116.827 115.700 0.028 0.000 2.560 40 S HA -0.021 4.453 4.470 0.008 0.000 0.284 40 S C 1.299 175.917 174.600 0.030 0.000 1.327 40 S CA -0.552 57.663 58.200 0.026 0.000 1.055 40 S CB 0.375 63.566 63.200 -0.016 0.000 0.868 40 S HN 0.748 nan 8.310 nan 0.000 0.506 41 H N 4.513 123.517 119.070 -0.111 0.000 2.555 41 H HA 0.183 4.743 4.556 0.008 0.000 0.269 41 H C 1.139 176.511 175.328 0.073 0.000 0.988 41 H CA 0.498 56.476 56.048 -0.116 0.000 1.178 41 H CB -0.177 29.438 29.762 -0.246 0.000 1.373 41 H HN 0.637 nan 8.280 nan 0.000 0.588 42 R N 1.369 121.619 120.500 -0.417 0.000 2.393 42 R HA 0.095 4.440 4.340 0.008 0.000 0.244 42 R C 0.351 176.605 176.300 -0.077 0.000 0.920 42 R CA 0.265 56.203 56.100 -0.270 0.000 1.076 42 R CB 0.536 30.619 30.300 -0.361 0.000 1.119 42 R HN 0.296 nan 8.270 nan 0.000 0.524 43 S N -0.244 115.459 115.700 0.005 0.000 2.576 43 S HA -0.023 4.451 4.470 0.008 0.000 0.276 43 S C 1.078 175.726 174.600 0.080 0.000 1.339 43 S CA -0.625 57.607 58.200 0.053 0.000 1.039 43 S CB 1.954 65.208 63.200 0.090 0.000 0.902 43 S HN 0.262 nan 8.310 nan 0.000 0.516 44 Q N 2.105 121.942 119.800 0.061 0.000 2.135 44 Q HA -0.143 4.202 4.340 0.008 0.000 0.204 44 Q C 1.849 177.907 176.000 0.096 0.000 0.981 44 Q CA 1.894 57.734 55.803 0.062 0.000 0.856 44 Q CB -0.405 28.360 28.738 0.046 0.000 0.902 44 Q HN 0.883 nan 8.270 nan 0.000 0.425 45 S N -0.088 115.694 115.700 0.138 0.000 2.359 45 S HA -0.197 4.278 4.470 0.008 0.000 0.224 45 S C 1.522 176.270 174.600 0.245 0.000 1.035 45 S CA 1.427 59.761 58.200 0.224 0.000 1.018 45 S CB -0.579 62.788 63.200 0.278 0.000 0.876 45 S HN 0.578 nan 8.310 nan 0.000 0.448 46 Y N 2.221 122.591 120.300 0.116 0.000 2.220 46 Y HA -0.047 4.507 4.550 0.007 0.000 0.291 46 Y C 2.158 178.129 175.900 0.119 0.000 1.129 46 Y CA 1.445 59.596 58.100 0.084 0.000 1.161 46 Y CB -0.480 38.009 38.460 0.048 0.000 0.997 46 Y HN 0.253 nan 8.280 nan 0.000 0.522 47 E N 0.145 120.294 120.200 -0.085 0.000 2.171 47 E HA -0.262 4.093 4.350 0.008 0.000 0.197 47 E C 1.942 178.491 176.600 -0.085 0.000 0.997 47 E CA 1.647 57.975 56.400 -0.119 0.000 0.810 47 E CB -0.144 29.557 29.700 0.002 0.000 0.738 47 E HN 0.671 nan 8.360 nan 0.000 0.467 48 E N 0.178 120.362 120.200 -0.027 0.000 2.077 48 E HA -0.157 4.197 4.350 0.008 0.000 0.193 48 E C 2.170 178.775 176.600 0.009 0.000 0.989 48 E CA 1.063 57.477 56.400 0.023 0.000 0.800 48 E CB 0.082 29.826 29.700 0.073 0.000 0.746 48 E HN 0.062 nan 8.360 nan 0.000 0.452 49 V N 0.526 120.411 119.914 -0.048 0.000 2.358 49 V HA -0.261 3.864 4.120 0.008 0.000 0.246 49 V C 2.165 178.204 176.094 -0.091 0.000 1.047 49 V CA 2.167 64.441 62.300 -0.043 0.000 1.035 49 V CB -0.547 31.245 31.823 -0.051 0.000 0.658 49 V HN 0.320 nan 8.190 nan 0.000 0.452 50 H N 0.490 119.322 119.070 -0.397 0.000 2.290 50 H HA -0.239 4.321 4.556 0.008 0.000 0.298 50 H C 2.392 177.758 175.328 0.064 0.000 1.087 50 H CA 2.422 58.374 56.048 -0.158 0.000 1.291 50 H CB 0.001 29.595 29.762 -0.279 0.000 1.369 50 H HN 0.562 nan 8.280 nan 0.000 0.492 51 E N -0.187 120.086 120.200 0.122 0.000 2.077 51 E HA -0.269 4.086 4.350 0.008 0.000 0.193 51 E C 2.355 178.985 176.600 0.049 0.000 0.989 51 E CA 1.215 57.663 56.400 0.081 0.000 0.800 51 E CB -0.129 29.612 29.700 0.068 0.000 0.746 51 E HN 0.674 nan 8.360 nan 0.000 0.452 52 Q N -0.107 119.716 119.800 0.039 0.000 2.124 52 Q HA -0.168 4.177 4.340 0.008 0.000 0.202 52 Q C 2.043 178.062 176.000 0.031 0.000 0.977 52 Q CA 1.314 57.135 55.803 0.031 0.000 0.850 52 Q CB -0.153 28.603 28.738 0.030 0.000 0.901 52 Q HN 0.379 nan 8.270 nan 0.000 0.429 53 A N 0.618 123.461 122.820 0.039 0.000 1.902 53 A HA -0.253 4.072 4.320 0.008 0.000 0.217 53 A C 1.934 179.629 177.584 0.184 0.000 1.181 53 A CA 1.641 53.715 52.037 0.061 0.000 0.623 53 A CB -0.551 18.415 19.000 -0.057 0.000 0.818 53 A HN 0.515 nan 8.150 nan 0.000 0.443 54 Q N -0.394 119.523 119.800 0.194 0.000 2.050 54 Q HA -0.177 4.168 4.340 0.008 0.000 0.202 54 Q C 1.918 177.930 176.000 0.021 0.000 0.980 54 Q CA 1.501 57.336 55.803 0.054 0.000 0.840 54 Q CB -0.243 28.436 28.738 -0.098 0.000 0.898 54 Q HN 0.628 nan 8.270 nan 0.000 0.424 55 N N 0.604 119.316 118.700 0.021 0.000 2.120 55 N HA -0.129 4.615 4.740 0.008 0.000 0.188 55 N C 1.781 177.295 175.510 0.008 0.000 1.024 55 N CA 1.042 54.098 53.050 0.010 0.000 0.852 55 N CB -0.235 38.260 38.487 0.013 0.000 1.003 55 N HN 0.206 nan 8.380 nan 0.000 0.424 56 L N 0.401 121.633 121.223 0.016 0.000 2.093 56 L HA -0.058 4.286 4.340 0.008 0.000 0.208 56 L C 2.243 179.116 176.870 0.004 0.000 1.085 56 L CA 0.573 55.417 54.840 0.006 0.000 0.755 56 L CB -0.348 41.713 42.059 0.004 0.000 0.904 56 L HN 0.117 nan 8.230 nan 0.000 0.435 57 L N -0.492 120.743 121.223 0.019 0.000 2.046 57 L HA -0.251 4.094 4.340 0.008 0.000 0.208 57 L C 2.861 179.720 176.870 -0.019 0.000 1.077 57 L CA 1.299 56.144 54.840 0.007 0.000 0.747 57 L CB -0.400 41.681 42.059 0.037 0.000 0.896 57 L HN 0.238 nan 8.230 nan 0.000 0.432 58 R N 0.079 120.567 120.500 -0.019 0.000 2.091 58 R HA -0.245 4.100 4.340 0.008 0.000 0.238 58 R C 2.256 178.539 176.300 -0.028 0.000 1.136 58 R CA 2.009 58.091 56.100 -0.030 0.000 0.959 58 R CB -0.159 30.128 30.300 -0.021 0.000 0.856 58 R HN 0.401 nan 8.270 nan 0.000 0.437 59 E N 0.241 120.430 120.200 -0.019 0.000 2.047 59 E HA -0.191 4.163 4.350 0.008 0.000 0.191 59 E C 2.041 178.627 176.600 -0.024 0.000 0.987 59 E CA 1.214 57.603 56.400 -0.018 0.000 0.799 59 E CB -0.063 29.629 29.700 -0.013 0.000 0.752 59 E HN 0.390 nan 8.360 nan 0.000 0.449 60 L N 0.405 121.614 121.223 -0.024 0.000 2.093 60 L HA -0.111 4.234 4.340 0.008 0.000 0.208 60 L C 2.312 179.163 176.870 -0.032 0.000 1.085 60 L CA 0.709 55.533 54.840 -0.027 0.000 0.755 60 L CB -0.059 41.987 42.059 -0.022 0.000 0.904 60 L HN 0.238 nan 8.230 nan 0.000 0.435 61 L N -1.057 120.141 121.223 -0.042 0.000 2.607 61 L HA 0.077 4.421 4.340 0.008 0.000 0.228 61 L C 0.332 177.163 176.870 -0.066 0.000 1.123 61 L CA 0.011 54.816 54.840 -0.059 0.000 0.890 61 L CB 0.030 42.037 42.059 -0.087 0.000 1.103 61 L HN 0.286 nan 8.230 nan 0.000 0.468 62 Q N 0.966 120.735 119.800 -0.052 0.000 2.453 62 Q HA -0.189 4.155 4.340 0.008 0.000 0.330 62 Q C -0.352 175.601 176.000 -0.078 0.000 1.417 62 Q CA 0.403 56.177 55.803 -0.048 0.000 0.902 62 Q CB -1.480 27.238 28.738 -0.034 0.000 1.154 62 Q HN 0.466 nan 8.270 nan 0.000 0.395 63 I N 1.644 122.159 120.570 -0.091 0.000 2.379 63 I HA 0.170 4.345 4.170 0.008 0.000 0.290 63 I C -1.638 174.440 176.117 -0.066 0.000 1.063 63 I CA -1.929 59.287 61.300 -0.141 0.000 1.351 63 I CB 0.342 38.264 38.000 -0.130 0.000 1.410 63 I HN 0.010 nan 8.210 nan 0.000 0.505 64 P HA 0.080 nan 4.420 nan 0.000 0.270 64 P C 0.227 177.614 177.300 0.144 0.000 1.223 64 P CA -0.247 62.900 63.100 0.079 0.000 0.785 64 P CB 0.510 32.304 31.700 0.157 0.000 0.923 65 N N 1.118 119.876 118.700 0.096 0.000 2.364 65 N HA -0.132 4.612 4.740 0.008 0.000 0.183 65 N C 0.710 176.265 175.510 0.076 0.000 1.022 65 N CA 1.152 54.244 53.050 0.069 0.000 0.883 65 N CB -0.558 37.952 38.487 0.038 0.000 0.965 65 N HN 0.564 nan 8.380 nan 0.000 0.438 66 D N -1.112 119.346 120.400 0.096 0.000 2.324 66 D HA -0.081 4.564 4.640 0.008 0.000 0.235 66 D C -0.342 175.887 176.300 -0.118 0.000 1.095 66 D CA -0.001 53.992 54.000 -0.013 0.000 0.871 66 D CB -0.618 40.147 40.800 -0.057 0.000 0.906 66 D HN 0.146 nan 8.370 nan 0.000 0.522 67 Y N 0.293 120.573 120.300 -0.033 0.000 2.446 67 Y HA 0.441 4.996 4.550 0.008 0.000 0.338 67 Y C 0.497 176.365 175.900 -0.055 0.000 1.055 67 Y CA -1.122 56.951 58.100 -0.046 0.000 1.101 67 Y CB 1.568 39.999 38.460 -0.048 0.000 1.221 67 Y HN -0.192 nan 8.280 nan 0.000 0.460 68 Q N 2.036 121.875 119.800 0.066 0.000 2.257 68 Q HA 0.673 5.017 4.340 0.008 0.000 0.262 68 Q C -1.547 174.435 176.000 -0.029 0.000 0.997 68 Q CA -0.720 55.085 55.803 0.004 0.000 0.873 68 Q CB 1.314 30.041 28.738 -0.020 0.000 1.312 68 Q HN 0.701 nan 8.270 nan 0.000 0.450 69 I N 4.393 124.896 120.570 -0.112 0.000 2.354 69 I HA 0.291 4.465 4.170 0.008 0.000 0.286 69 I C -0.843 175.044 176.117 -0.383 0.000 1.007 69 I CA -0.379 60.787 61.300 -0.223 0.000 1.167 69 I CB 0.897 38.734 38.000 -0.271 0.000 1.320 69 I HN 0.414 nan 8.210 nan 0.000 0.458 70 L N 6.128 127.183 121.223 -0.279 0.000 2.325 70 L HA 0.561 4.906 4.340 0.008 0.000 0.278 70 L C -0.861 175.883 176.870 -0.211 0.000 1.023 70 L CA -0.511 54.191 54.840 -0.230 0.000 0.811 70 L CB 1.359 43.407 42.059 -0.018 0.000 1.249 70 L HN 0.443 nan 8.230 nan 0.000 0.431 71 F N 3.631 123.581 119.950 -0.001 0.000 2.382 71 F HA 0.522 5.054 4.527 0.008 0.000 0.361 71 F C -0.121 175.665 175.800 -0.024 0.000 1.109 71 F CA -0.710 57.279 58.000 -0.018 0.000 1.031 71 F CB 1.248 40.237 39.000 -0.020 0.000 1.234 71 F HN 0.172 nan 8.300 nan 0.000 0.445 72 L N 2.864 124.152 121.223 0.108 0.000 2.319 72 L HA 0.497 4.841 4.340 0.008 0.000 0.267 72 L C -0.334 176.522 176.870 -0.023 0.000 1.011 72 L CA -1.095 53.717 54.840 -0.048 0.000 0.818 72 L CB 2.102 44.070 42.059 -0.151 0.000 1.316 72 L HN 0.534 nan 8.230 nan 0.000 0.432 73 Q N -0.147 119.623 119.800 -0.050 0.000 2.212 73 Q HA 0.501 4.846 4.340 0.008 0.000 0.238 73 Q C 0.599 176.562 176.000 -0.062 0.000 0.955 73 Q CA 0.200 55.979 55.803 -0.040 0.000 0.906 73 Q CB 1.446 30.169 28.738 -0.025 0.000 1.215 73 Q HN 0.915 nan 8.270 nan 0.000 0.478 74 G N -0.455 108.311 108.800 -0.056 0.000 2.201 74 G HA2 -0.044 3.921 3.960 0.008 0.000 0.212 74 G HA3 -0.044 3.921 3.960 0.008 0.000 0.212 74 G C 0.418 175.263 174.900 -0.091 0.000 0.994 74 G CA -0.133 44.927 45.100 -0.067 0.000 0.644 74 G HN 1.276 nan 8.290 nan 0.000 0.508 75 G N -0.798 107.944 108.800 -0.095 0.000 2.829 75 G HA2 0.314 4.279 3.960 0.008 0.000 0.628 75 G HA3 0.314 4.279 3.960 0.008 0.000 0.628 75 G C 1.151 175.941 174.900 -0.183 0.000 1.412 75 G CA 0.978 46.001 45.100 -0.128 0.000 0.864 75 G HN 1.869 nan 8.290 nan 0.000 0.544 76 A N -0.343 122.343 122.820 -0.223 0.000 1.978 76 A HA 0.129 4.453 4.320 0.008 0.000 0.220 76 A C 2.769 179.923 177.584 -0.716 0.000 1.170 76 A CA 2.887 54.753 52.037 -0.284 0.000 0.636 76 A CB -0.633 18.240 19.000 -0.211 0.000 0.810 76 A HN 1.589 nan 8.150 nan 0.000 0.448 77 S N -0.641 114.657 115.700 -0.669 0.000 2.382 77 S HA -0.133 4.342 4.470 0.008 0.000 0.228 77 S C 1.777 176.153 174.600 -0.373 0.000 1.027 77 S CA 1.377 59.150 58.200 -0.712 0.000 0.991 77 S CB -0.345 62.736 63.200 -0.198 0.000 0.823 77 S HN 0.495 nan 8.310 nan 0.000 0.469 78 L N 1.868 122.945 121.223 -0.244 0.000 2.141 78 L HA -0.031 4.314 4.340 0.008 0.000 0.209 78 L C 2.170 178.942 176.870 -0.164 0.000 1.094 78 L CA 1.569 56.323 54.840 -0.143 0.000 0.763 78 L CB -0.585 41.404 42.059 -0.116 0.000 0.908 78 L HN 0.135 nan 8.230 nan 0.000 0.437 79 Q N -0.740 118.890 119.800 -0.283 0.000 2.226 79 Q HA -0.169 4.175 4.340 0.008 0.000 0.204 79 Q C 2.282 178.184 176.000 -0.162 0.000 0.975 79 Q CA 1.654 57.244 55.803 -0.356 0.000 0.866 79 Q CB -0.502 27.745 28.738 -0.817 0.000 0.915 79 Q HN 0.610 nan 8.270 nan 0.000 0.440 80 F N -0.105 119.779 119.950 -0.110 0.000 2.202 80 F HA -0.228 4.304 4.527 0.008 0.000 0.301 80 F C 2.513 178.312 175.800 -0.002 0.000 1.082 80 F CA 1.081 59.080 58.000 -0.002 0.000 1.313 80 F CB -0.026 39.020 39.000 0.076 0.000 1.024 80 F HN 0.134 nan 8.300 nan 0.000 0.495 81 T N -0.596 114.057 114.554 0.165 0.000 3.010 81 T HA -0.046 4.309 4.350 0.008 0.000 0.252 81 T C 1.814 176.539 174.700 0.042 0.000 1.047 81 T CA 0.260 62.416 62.100 0.094 0.000 1.140 81 T CB -0.049 68.860 68.868 0.069 0.000 0.885 81 T HN 0.178 nan 8.240 nan 0.000 0.464 82 M N 0.624 120.212 119.600 -0.019 0.000 2.159 82 M HA -0.002 4.483 4.480 0.008 0.000 0.263 82 M C 1.972 178.289 176.300 0.028 0.000 1.063 82 M CA 1.358 56.604 55.300 -0.090 0.000 1.110 82 M CB -0.170 32.291 32.600 -0.232 0.000 1.374 82 M HN 0.368 nan 8.290 nan 0.000 0.411 83 L N 1.472 122.753 121.223 0.097 0.000 1.961 83 L HA -0.060 4.284 4.340 0.008 0.000 0.210 83 L C -0.991 175.944 176.870 0.107 0.000 1.072 83 L CA 2.148 57.060 54.840 0.119 0.000 0.749 83 L CB -2.011 40.015 42.059 -0.056 0.000 0.889 83 L HN 0.124 nan 8.230 nan 0.000 0.432 84 P HA -0.182 nan 4.420 nan 0.000 0.218 84 P C 1.969 179.367 177.300 0.163 0.000 1.149 84 P CA 1.794 65.040 63.100 0.243 0.000 0.817 84 P CB -0.212 31.654 31.700 0.276 0.000 0.785 85 M N -0.816 118.847 119.600 0.105 0.000 2.202 85 M HA -0.132 4.353 4.480 0.008 0.000 0.262 85 M C 1.894 178.236 176.300 0.070 0.000 1.063 85 M CA 1.574 56.912 55.300 0.064 0.000 1.097 85 M CB -0.549 32.058 32.600 0.012 0.000 1.382 85 M HN 0.014 nan 8.290 nan 0.000 0.413 86 N N -0.544 118.220 118.700 0.107 0.000 2.402 86 N HA 0.079 4.824 4.740 0.008 0.000 0.174 86 N C 1.484 177.076 175.510 0.138 0.000 1.027 86 N CA 0.946 54.075 53.050 0.132 0.000 0.891 86 N CB 0.547 39.189 38.487 0.258 0.000 1.016 86 N HN 0.347 nan 8.380 nan 0.000 0.439 87 L N 0.274 121.597 121.223 0.167 0.000 2.642 87 L HA 0.220 4.565 4.340 0.008 0.000 0.233 87 L C 0.037 177.037 176.870 0.216 0.000 1.077 87 L CA -0.055 54.894 54.840 0.181 0.000 0.879 87 L CB 0.568 42.747 42.059 0.201 0.000 1.151 87 L HN 0.009 nan 8.230 nan 0.000 0.495 88 L N 2.328 123.694 121.223 0.238 0.000 2.387 88 L HA 0.222 4.567 4.340 0.008 0.000 0.267 88 L C 0.580 177.511 176.870 0.103 0.000 1.197 88 L CA 0.100 55.050 54.840 0.182 0.000 1.070 88 L CB -0.132 42.060 42.059 0.222 0.000 1.349 88 L HN 0.065 nan 8.230 nan 0.000 0.422 89 T N 0.473 115.072 114.554 0.075 0.000 2.881 89 T HA 0.386 4.740 4.350 0.008 0.000 0.278 89 T C 0.223 174.943 174.700 0.034 0.000 0.982 89 T CA -0.951 61.179 62.100 0.050 0.000 0.989 89 T CB 0.928 69.823 68.868 0.044 0.000 1.058 89 T HN 0.423 nan 8.240 nan 0.000 0.529 90 K N 0.159 120.575 120.400 0.027 0.000 2.484 90 K HA 0.357 4.682 4.320 0.008 0.000 0.280 90 K C 1.455 178.064 176.600 0.014 0.000 1.013 90 K CA 1.511 57.810 56.287 0.020 0.000 1.029 90 K CB -0.620 31.890 32.500 0.017 0.000 0.902 90 K HN 1.118 nan 8.250 nan 0.000 0.481 91 G N 2.125 110.932 108.800 0.011 0.000 2.179 91 G HA2 -0.286 3.679 3.960 0.008 0.000 0.260 91 G HA3 -0.286 3.679 3.960 0.008 0.000 0.260 91 G C 0.126 175.026 174.900 -0.001 0.000 0.977 91 G CA 0.627 45.730 45.100 0.006 0.000 0.641 91 G HN 0.919 nan 8.290 nan 0.000 0.533 92 T N -1.570 112.983 114.554 -0.003 0.000 2.940 92 T HA 0.803 5.158 4.350 0.008 0.000 0.288 92 T C -0.147 174.531 174.700 -0.036 0.000 1.045 92 T CA -0.911 61.176 62.100 -0.021 0.000 1.018 92 T CB 2.612 71.468 68.868 -0.019 0.000 1.151 92 T HN 0.571 nan 8.240 nan 0.000 0.529 93 I N 0.675 121.196 120.570 -0.081 0.000 2.465 93 I HA 0.524 4.698 4.170 0.008 0.000 0.291 93 I C 0.595 176.566 176.117 -0.243 0.000 1.014 93 I CA -1.186 60.057 61.300 -0.096 0.000 1.093 93 I CB 2.083 40.040 38.000 -0.072 0.000 1.267 93 I HN 0.964 nan 8.210 nan 0.000 0.431 94 G N 3.873 112.544 108.800 -0.214 0.000 2.393 94 G HA2 0.200 4.165 3.960 0.008 0.000 0.311 94 G HA3 0.200 4.165 3.960 0.008 0.000 0.311 94 G C -0.538 174.314 174.900 -0.080 0.000 1.067 94 G CA -0.267 44.533 45.100 -0.500 0.000 1.000 94 G HN 0.521 nan 8.290 nan 0.000 0.422 95 N N 1.506 120.042 118.700 -0.273 0.000 2.422 95 N HA 0.402 5.147 4.740 0.008 0.000 0.266 95 N C -1.395 174.071 175.510 -0.072 0.000 1.007 95 N CA -0.463 52.595 53.050 0.013 0.000 0.941 95 N CB 0.789 39.283 38.487 0.011 0.000 1.115 95 N HN 0.368 nan 8.380 nan 0.000 0.492 96 Y N 1.190 121.551 120.300 0.102 0.000 2.393 96 Y HA 0.418 4.973 4.550 0.008 0.000 0.341 96 Y C -0.015 175.912 175.900 0.046 0.000 0.988 96 Y CA -0.870 57.304 58.100 0.123 0.000 1.078 96 Y CB 1.626 40.135 38.460 0.081 0.000 1.203 96 Y HN 0.116 nan 8.280 nan 0.000 0.453 97 V N 5.348 125.348 119.914 0.144 0.000 2.350 97 V HA 0.283 4.407 4.120 0.008 0.000 0.276 97 V C -0.210 176.007 176.094 0.205 0.000 1.028 97 V CA -0.797 61.539 62.300 0.059 0.000 0.860 97 V CB 0.769 32.561 31.823 -0.052 0.000 0.990 97 V HN 0.551 nan 8.190 nan 0.000 0.453 98 L N 5.491 126.825 121.223 0.185 0.000 2.261 98 L HA 0.414 4.759 4.340 0.008 0.000 0.289 98 L C 0.998 178.010 176.870 0.236 0.000 1.059 98 L CA -0.049 54.916 54.840 0.208 0.000 0.816 98 L CB 1.151 43.358 42.059 0.248 0.000 1.191 98 L HN 0.850 nan 8.230 nan 0.000 0.431 99 T N -1.771 112.814 114.554 0.051 0.000 3.111 99 T HA 0.524 4.878 4.350 0.008 0.000 0.284 99 T C 0.450 174.818 174.700 -0.553 0.000 0.983 99 T CA 0.087 62.170 62.100 -0.028 0.000 0.900 99 T CB 0.849 69.812 68.868 0.159 0.000 1.132 99 T HN 0.738 nan 8.240 nan 0.000 0.531 100 G N 0.569 108.729 108.800 -1.066 0.000 2.325 100 G HA2 0.383 4.347 3.960 0.008 0.000 0.295 100 G HA3 0.383 4.347 3.960 0.008 0.000 0.295 100 G C 0.380 174.907 174.900 -0.621 0.000 1.274 100 G CA 0.144 44.538 45.100 -1.177 0.000 0.857 100 G HN -0.002 nan 8.290 nan 0.000 0.499 101 S N -1.322 114.279 115.700 -0.164 0.000 2.383 101 S HA -0.064 4.410 4.470 0.008 0.000 0.227 101 S C 1.826 176.296 174.600 -0.217 0.000 1.026 101 S CA 2.132 60.226 58.200 -0.175 0.000 0.981 101 S CB -0.398 62.650 63.200 -0.254 0.000 0.818 101 S HN 0.535 nan 8.310 nan 0.000 0.472 102 W N 1.658 122.970 121.300 0.020 0.000 2.374 102 W HA -0.018 4.647 4.660 0.007 0.000 0.288 102 W C 2.853 179.350 176.519 -0.037 0.000 1.218 102 W CA 0.672 58.060 57.345 0.071 0.000 1.245 102 W CB -0.432 29.138 29.460 0.183 0.000 1.126 102 W HN 0.257 nan 8.180 nan 0.000 0.545 103 S N 0.341 116.143 115.700 0.170 0.000 2.368 103 S HA -0.212 4.263 4.470 0.008 0.000 0.225 103 S C 1.397 175.973 174.600 -0.040 0.000 1.030 103 S CA 1.602 59.875 58.200 0.123 0.000 0.999 103 S CB -0.435 62.837 63.200 0.120 0.000 0.844 103 S HN 0.388 nan 8.310 nan 0.000 0.459 104 E N 1.087 121.243 120.200 -0.074 0.000 2.110 104 E HA -0.114 4.241 4.350 0.008 0.000 0.193 104 E C 2.080 178.566 176.600 -0.189 0.000 0.988 104 E CA 0.873 57.209 56.400 -0.107 0.000 0.804 104 E CB -0.082 29.588 29.700 -0.049 0.000 0.745 104 E HN 0.434 nan 8.360 nan 0.000 0.458 105 K N 0.427 120.711 120.400 -0.193 0.000 2.097 105 K HA -0.081 4.244 4.320 0.008 0.000 0.205 105 K C 2.151 178.432 176.600 -0.532 0.000 1.050 105 K CA 0.976 57.137 56.287 -0.210 0.000 0.938 105 K CB -0.055 32.478 32.500 0.054 0.000 0.718 105 K HN 0.045 nan 8.250 nan 0.000 0.442 106 A N 1.422 123.697 122.820 -0.907 0.000 1.873 106 A HA -0.143 4.181 4.320 0.008 0.000 0.215 106 A C 2.090 179.285 177.584 -0.647 0.000 1.186 106 A CA 1.072 52.523 52.037 -0.978 0.000 0.616 106 A CB -0.547 17.990 19.000 -0.773 0.000 0.823 106 A HN 0.250 nan 8.150 nan 0.000 0.442 107 L N 0.354 121.101 121.223 -0.794 0.000 2.042 107 L HA -0.194 4.151 4.340 0.008 0.000 0.210 107 L C 2.292 178.852 176.870 -0.518 0.000 1.076 107 L CA 2.832 57.038 54.840 -1.057 0.000 0.749 107 L CB -0.631 40.998 42.059 -0.716 0.000 0.893 107 L HN 0.488 nan 8.230 nan 0.000 0.432 108 K N -0.873 119.338 120.400 -0.314 0.000 2.074 108 K HA -0.222 4.102 4.320 0.008 0.000 0.209 108 K C 1.918 178.454 176.600 -0.107 0.000 1.048 108 K CA 1.764 57.953 56.287 -0.163 0.000 0.926 108 K CB -0.111 32.329 32.500 -0.101 0.000 0.713 108 K HN 0.381 nan 8.250 nan 0.000 0.444 109 E N 0.224 120.371 120.200 -0.090 0.000 2.106 109 E HA -0.120 4.235 4.350 0.008 0.000 0.192 109 E C 1.931 178.537 176.600 0.010 0.000 0.984 109 E CA 1.091 57.495 56.400 0.006 0.000 0.806 109 E CB -0.235 29.524 29.700 0.098 0.000 0.750 109 E HN 0.460 nan 8.360 nan 0.000 0.458 110 A N 1.672 124.474 122.820 -0.030 0.000 1.972 110 A HA -0.174 4.151 4.320 0.008 0.000 0.219 110 A C 2.019 179.617 177.584 0.023 0.000 1.169 110 A CA 1.263 53.335 52.037 0.059 0.000 0.635 110 A CB -0.309 18.785 19.000 0.156 0.000 0.810 110 A HN 0.094 nan 8.150 nan 0.000 0.446 111 K N -0.390 119.984 120.400 -0.042 0.000 2.280 111 K HA -0.012 4.312 4.320 0.008 0.000 0.202 111 K C 1.542 178.142 176.600 0.001 0.000 1.047 111 K CA 0.950 57.222 56.287 -0.024 0.000 0.942 111 K CB -0.318 32.151 32.500 -0.052 0.000 0.739 111 K HN 0.494 nan 8.250 nan 0.000 0.457 112 L N 0.442 121.669 121.223 0.007 0.000 2.376 112 L HA -0.088 4.257 4.340 0.008 0.000 0.219 112 L C 1.806 178.693 176.870 0.028 0.000 1.133 112 L CA 0.755 55.605 54.840 0.017 0.000 0.816 112 L CB -0.019 42.052 42.059 0.021 0.000 0.933 112 L HN 0.149 nan 8.230 nan 0.000 0.449 113 L N -1.883 119.365 121.223 0.041 0.000 2.701 113 L HA 0.407 4.752 4.340 0.008 0.000 0.238 113 L C 0.844 177.746 176.870 0.054 0.000 1.106 113 L CA 0.069 54.940 54.840 0.051 0.000 0.898 113 L CB 0.528 42.630 42.059 0.071 0.000 1.188 113 L HN 0.223 nan 8.230 nan 0.000 0.508 114 G N -0.429 108.402 108.800 0.052 0.000 2.341 114 G HA2 0.106 4.071 3.960 0.008 0.000 0.299 114 G HA3 0.106 4.071 3.960 0.008 0.000 0.299 114 G C -1.759 173.165 174.900 0.041 0.000 1.274 114 G CA -0.616 44.512 45.100 0.046 0.000 0.853 114 G HN -0.124 nan 8.290 nan 0.000 0.493 115 E N 0.089 120.310 120.200 0.035 0.000 2.360 115 E HA 0.482 4.837 4.350 0.008 0.000 0.269 115 E C 0.343 176.972 176.600 0.050 0.000 1.022 115 E CA 0.183 56.604 56.400 0.036 0.000 0.887 115 E CB 0.576 30.293 29.700 0.028 0.000 0.990 115 E HN 0.660 nan 8.360 nan 0.000 0.426 116 T N 1.268 115.862 114.554 0.067 0.000 2.907 116 T HA 0.440 4.794 4.350 0.008 0.000 0.290 116 T C -0.692 174.109 174.700 0.168 0.000 1.066 116 T CA -0.896 61.270 62.100 0.111 0.000 1.012 116 T CB 1.742 70.647 68.868 0.062 0.000 1.184 116 T HN 0.567 nan 8.240 nan 0.000 0.522 117 H N -0.561 118.555 119.070 0.077 0.000 3.042 117 H HA 0.457 5.017 4.556 0.008 0.000 0.346 117 H C -1.824 173.561 175.328 0.095 0.000 1.294 117 H CA -0.838 55.246 56.048 0.059 0.000 1.141 117 H CB 1.954 31.737 29.762 0.035 0.000 1.872 117 H HN 0.690 nan 8.280 nan 0.000 0.541 118 I N 3.250 123.624 120.570 -0.327 0.000 2.390 118 I HA 0.232 4.406 4.170 0.008 0.000 0.283 118 I C 1.179 177.218 176.117 -0.130 0.000 1.016 118 I CA -0.300 60.927 61.300 -0.123 0.000 1.151 118 I CB 1.575 39.504 38.000 -0.117 0.000 1.293 118 I HN 0.671 nan 8.210 nan 0.000 0.458 119 A N 5.233 128.089 122.820 0.060 0.000 1.969 119 A HA 0.462 4.786 4.320 0.008 0.000 0.218 119 A C 1.050 178.618 177.584 -0.026 0.000 1.169 119 A CA 1.373 53.443 52.037 0.054 0.000 0.635 119 A CB 0.044 18.973 19.000 -0.120 0.000 0.810 119 A HN 0.808 nan 8.150 nan 0.000 0.445 120 A N -2.476 120.301 122.820 -0.071 0.000 2.583 120 A HA 0.618 4.942 4.320 0.008 0.000 0.292 120 A C -0.585 177.026 177.584 0.044 0.000 1.045 120 A CA 0.361 52.406 52.037 0.013 0.000 0.672 120 A CB 0.309 19.358 19.000 0.082 0.000 1.283 120 A HN 1.166 nan 8.150 nan 0.000 0.419 121 S N -0.556 115.193 115.700 0.082 0.000 2.548 121 S HA 0.605 5.079 4.470 0.008 0.000 0.278 121 S C -0.062 174.579 174.600 0.069 0.000 1.150 121 S CA 0.480 58.741 58.200 0.102 0.000 0.907 121 S CB 1.274 64.508 63.200 0.056 0.000 1.108 121 S HN 1.941 nan 8.310 nan 0.000 0.459 122 T N 1.265 115.878 114.554 0.098 0.000 3.215 122 T HA 0.307 4.661 4.350 0.008 0.000 0.271 122 T C 1.190 175.657 174.700 -0.388 0.000 1.012 122 T CA -0.337 61.743 62.100 -0.034 0.000 0.899 122 T CB 0.144 69.049 68.868 0.061 0.000 1.089 122 T HN 0.590 nan 8.240 nan 0.000 0.552 123 K N 1.511 121.549 120.400 -0.603 0.000 2.097 123 K HA -0.010 4.314 4.320 0.008 0.000 0.206 123 K C 2.427 178.666 176.600 -0.602 0.000 1.049 123 K CA 1.295 56.904 56.287 -1.131 0.000 0.933 123 K CB -0.542 31.601 32.500 -0.595 0.000 0.717 123 K HN 0.435 nan 8.250 nan 0.000 0.442 124 A N 1.033 123.659 122.820 -0.323 0.000 2.019 124 A HA -0.170 4.154 4.320 0.008 0.000 0.219 124 A C 1.563 179.040 177.584 -0.178 0.000 1.164 124 A CA 1.602 53.520 52.037 -0.199 0.000 0.644 124 A CB -0.485 18.441 19.000 -0.123 0.000 0.805 124 A HN 0.559 nan 8.150 nan 0.000 0.449 125 N N -0.483 118.100 118.700 -0.195 0.000 2.321 125 N HA 0.115 4.860 4.740 0.008 0.000 0.242 125 N C -0.568 174.850 175.510 -0.152 0.000 1.141 125 N CA 0.489 53.459 53.050 -0.134 0.000 0.864 125 N CB 0.053 38.489 38.487 -0.085 0.000 1.100 125 N HN 0.150 nan 8.380 nan 0.000 0.510 126 S N 0.276 115.820 115.700 -0.261 0.000 3.698 126 S HA -0.215 4.259 4.470 0.008 0.000 0.338 126 S C -0.365 174.114 174.600 -0.202 0.000 1.089 126 S CA 0.522 58.584 58.200 -0.230 0.000 0.991 126 S CB -2.201 60.974 63.200 -0.042 0.000 0.909 126 S HN 0.685 nan 8.310 nan 0.000 0.485 127 Y N -1.501 118.643 120.300 -0.260 0.000 3.168 127 Y HA -0.329 4.226 4.550 0.008 0.000 0.207 127 Y C 1.414 177.247 175.900 -0.113 0.000 1.280 127 Y CA 0.829 58.739 58.100 -0.316 0.000 1.235 127 Y CB -1.866 36.096 38.460 -0.830 0.000 1.370 127 Y HN 0.586 nan 8.280 nan 0.000 0.537 128 Q N -0.038 119.808 119.800 0.075 0.000 2.432 128 Q HA 0.036 4.381 4.340 0.008 0.000 0.205 128 Q C 0.814 176.867 176.000 0.089 0.000 0.945 128 Q CA 0.819 56.688 55.803 0.110 0.000 0.924 128 Q CB 0.467 29.249 28.738 0.073 0.000 1.016 128 Q HN 0.526 nan 8.270 nan 0.000 0.503 129 S N -1.051 114.690 115.700 0.068 0.000 2.625 129 S HA 0.487 4.961 4.470 0.008 0.000 0.271 129 S C -0.878 173.734 174.600 0.020 0.000 1.161 129 S CA -1.043 57.175 58.200 0.029 0.000 0.820 129 S CB 1.324 64.525 63.200 0.002 0.000 1.137 129 S HN -0.011 nan 8.310 nan 0.000 0.470 130 I N 2.632 123.171 120.570 -0.051 0.000 2.395 130 I HA 0.419 4.593 4.170 0.008 0.000 0.289 130 I C -1.983 174.112 176.117 -0.037 0.000 1.023 130 I CA -2.150 59.078 61.300 -0.121 0.000 1.350 130 I CB 0.280 38.063 38.000 -0.361 0.000 1.409 130 I HN 0.571 nan 8.210 nan 0.000 0.507 131 P HA 0.067 nan 4.420 nan 0.000 0.272 131 P C -0.265 177.128 177.300 0.155 0.000 1.223 131 P CA -0.321 62.878 63.100 0.164 0.000 0.784 131 P CB 0.980 32.860 31.700 0.299 0.000 0.923 132 D N 1.481 121.909 120.400 0.046 0.000 2.458 132 D HA -0.012 4.632 4.640 0.008 0.000 0.243 132 D C 1.071 177.370 176.300 -0.002 0.000 1.146 132 D CA 0.079 54.027 54.000 -0.088 0.000 0.877 132 D CB 0.335 41.086 40.800 -0.081 0.000 1.176 132 D HN 0.318 nan 8.370 nan 0.000 0.461 133 F N 1.134 120.866 119.950 -0.363 0.000 2.250 133 F HA -0.222 4.309 4.527 0.008 0.000 0.301 133 F C 2.695 178.179 175.800 -0.528 0.000 1.077 133 F CA 0.377 57.852 58.000 -0.874 0.000 1.348 133 F CB -0.028 38.603 39.000 -0.616 0.000 1.040 133 F HN 0.366 nan 8.300 nan 0.000 0.509 134 S N -0.342 115.322 115.700 -0.060 0.000 2.507 134 S HA -0.129 4.346 4.470 0.008 0.000 0.235 134 S C 1.304 175.938 174.600 0.057 0.000 0.988 134 S CA 0.759 58.954 58.200 -0.008 0.000 0.944 134 S CB -0.334 62.859 63.200 -0.012 0.000 0.762 134 S HN 0.426 nan 8.310 nan 0.000 0.526 135 E N 0.303 120.575 120.200 0.121 0.000 2.478 135 E HA 0.164 4.519 4.350 0.008 0.000 0.194 135 E C -0.636 176.179 176.600 0.358 0.000 1.045 135 E CA -0.143 56.382 56.400 0.208 0.000 0.868 135 E CB -0.023 29.805 29.700 0.214 0.000 0.885 135 E HN 0.488 nan 8.360 nan 0.000 0.505 136 F N 2.304 122.323 119.950 0.115 0.000 2.538 136 F HA 0.055 4.586 4.527 0.008 0.000 0.371 136 F C 1.106 176.953 175.800 0.079 0.000 1.087 136 F CA -0.400 57.666 58.000 0.111 0.000 1.250 136 F CB 0.379 39.440 39.000 0.102 0.000 1.110 136 F HN -0.209 nan 8.300 nan 0.000 0.570 137 Q N 5.240 125.190 119.800 0.249 0.000 2.398 137 Q HA 0.423 4.767 4.340 0.008 0.000 0.251 137 Q C -0.469 175.598 176.000 0.111 0.000 0.999 137 Q CA -0.204 55.710 55.803 0.185 0.000 0.874 137 Q CB 1.648 30.543 28.738 0.262 0.000 1.215 137 Q HN 0.575 nan 8.270 nan 0.000 0.470 138 L N 2.057 123.272 121.223 -0.013 0.000 2.334 138 L HA 0.541 4.886 4.340 0.008 0.000 0.272 138 L C 0.231 176.986 176.870 -0.191 0.000 1.020 138 L CA -0.837 53.913 54.840 -0.150 0.000 0.812 138 L CB 1.267 43.093 42.059 -0.387 0.000 1.264 138 L HN 0.409 nan 8.230 nan 0.000 0.439 139 N N 0.713 119.323 118.700 -0.150 0.000 2.269 139 N HA 0.129 4.874 4.740 0.008 0.000 0.304 139 N C 0.262 175.785 175.510 0.022 0.000 1.072 139 N CA -0.562 52.421 53.050 -0.111 0.000 0.802 139 N CB 2.595 40.977 38.487 -0.176 0.000 1.348 139 N HN 0.651 nan 8.380 nan 0.000 0.484 140 E N 1.077 121.283 120.200 0.010 0.000 2.118 140 E HA -0.197 4.157 4.350 0.008 0.000 0.195 140 E C 0.562 177.198 176.600 0.059 0.000 0.992 140 E CA 1.309 57.742 56.400 0.055 0.000 0.804 140 E CB 0.140 29.850 29.700 0.017 0.000 0.741 140 E HN 0.539 nan 8.360 nan 0.000 0.458 141 N N 0.892 119.602 118.700 0.017 0.000 2.295 141 N HA -0.018 4.727 4.740 0.008 0.000 0.221 141 N C -0.871 174.622 175.510 -0.029 0.000 1.129 141 N CA -0.027 53.020 53.050 -0.005 0.000 0.836 141 N CB 0.012 38.491 38.487 -0.014 0.000 1.040 141 N HN -0.061 nan 8.380 nan 0.000 0.494 142 D N 1.009 121.403 120.400 -0.010 0.000 2.458 142 D HA 0.090 4.735 4.640 0.008 0.000 0.243 142 D C 1.011 177.235 176.300 -0.127 0.000 1.146 142 D CA 0.078 54.032 54.000 -0.077 0.000 0.877 142 D CB 1.497 42.301 40.800 0.006 0.000 1.176 142 D HN 0.341 nan 8.370 nan 0.000 0.461 143 A N 3.160 125.869 122.820 -0.184 0.000 1.970 143 A HA 0.033 4.357 4.320 0.008 0.000 0.216 143 A C 0.218 177.805 177.584 0.005 0.000 1.170 143 A CA 1.108 53.088 52.037 -0.095 0.000 0.645 143 A CB -0.293 18.663 19.000 -0.074 0.000 0.816 143 A HN 0.693 nan 8.150 nan 0.000 0.447 144 Y N -5.245 115.009 120.300 -0.076 0.000 2.774 144 Y HA 0.608 5.162 4.550 0.008 0.000 0.346 144 Y C -1.452 174.390 175.900 -0.097 0.000 1.222 144 Y CA -1.828 56.212 58.100 -0.100 0.000 1.088 144 Y CB 0.549 38.976 38.460 -0.055 0.000 1.354 144 Y HN 0.006 nan 8.280 nan 0.000 0.455 145 L N 3.242 124.542 121.223 0.128 0.000 2.319 145 L HA 0.485 4.830 4.340 0.008 0.000 0.281 145 L C -1.087 175.851 176.870 0.114 0.000 1.005 145 L CA -0.343 54.546 54.840 0.082 0.000 0.828 145 L CB 0.889 43.006 42.059 0.096 0.000 1.227 145 L HN 0.880 nan 8.230 nan 0.000 0.415 146 H N 6.275 125.284 119.070 -0.101 0.000 2.459 146 H HA 0.560 5.121 4.556 0.008 0.000 0.332 146 H C -0.943 174.357 175.328 -0.046 0.000 1.094 146 H CA -0.467 55.503 56.048 -0.129 0.000 1.224 146 H CB 1.540 31.046 29.762 -0.428 0.000 1.449 146 H HN 0.776 nan 8.280 nan 0.000 0.484 147 I N 1.185 121.594 120.570 -0.270 0.000 3.002 147 I HA 0.477 4.651 4.170 0.008 0.000 0.310 147 I C -0.974 175.023 176.117 -0.201 0.000 1.087 147 I CA -0.861 60.382 61.300 -0.095 0.000 1.017 147 I CB 2.593 40.489 38.000 -0.173 0.000 1.226 147 I HN 0.329 nan 8.210 nan 0.000 0.443 148 T N 2.035 116.628 114.554 0.065 0.000 2.821 148 T HA 0.211 4.566 4.350 0.008 0.000 0.307 148 T C 1.067 175.870 174.700 0.171 0.000 1.034 148 T CA -0.212 61.953 62.100 0.108 0.000 0.953 148 T CB 1.271 70.291 68.868 0.255 0.000 0.968 148 T HN 0.823 nan 8.240 nan 0.000 0.462 149 S N 3.168 118.902 115.700 0.057 0.000 2.383 149 S HA -0.064 4.411 4.470 0.008 0.000 0.227 149 S C 0.757 175.580 174.600 0.371 0.000 1.026 149 S CA 0.494 58.831 58.200 0.229 0.000 0.981 149 S CB -0.258 63.058 63.200 0.193 0.000 0.818 149 S HN 0.623 nan 8.310 nan 0.000 0.472 150 N N 1.431 120.283 118.700 0.253 0.000 2.448 150 N HA 0.298 5.043 4.740 0.008 0.000 0.279 150 N C -1.967 173.699 175.510 0.259 0.000 1.025 150 N CA -0.505 52.698 53.050 0.255 0.000 0.898 150 N CB 0.972 39.588 38.487 0.214 0.000 1.303 150 N HN 0.109 nan 8.380 nan 0.000 0.495 151 N N 2.749 121.621 118.700 0.287 0.000 2.719 151 N HA 0.070 4.815 4.740 0.008 0.000 0.243 151 N C 0.373 176.087 175.510 0.340 0.000 1.104 151 N CA 0.031 53.272 53.050 0.318 0.000 0.981 151 N CB 0.954 39.599 38.487 0.264 0.000 1.290 151 N HN 0.612 nan 8.380 nan 0.000 0.513 152 T N 0.806 115.592 114.554 0.386 0.000 2.737 152 T HA -0.100 4.255 4.350 0.008 0.000 0.269 152 T C 1.929 176.793 174.700 0.273 0.000 1.040 152 T CA 1.002 63.313 62.100 0.351 0.000 1.142 152 T CB 0.174 69.281 68.868 0.398 0.000 0.861 152 T HN 0.450 nan 8.240 nan 0.000 0.456 153 I N -1.032 119.656 120.570 0.197 0.000 2.584 153 I HA -0.009 4.166 4.170 0.008 0.000 0.255 153 I C 1.693 177.701 176.117 -0.183 0.000 1.145 153 I CA 1.097 62.341 61.300 -0.094 0.000 1.462 153 I CB -0.078 37.659 38.000 -0.439 0.000 1.102 153 I HN 0.216 nan 8.210 nan 0.000 0.433 154 Y N 0.452 120.834 120.300 0.138 0.000 2.478 154 Y HA 0.257 4.812 4.550 0.008 0.000 0.261 154 Y C 1.787 177.812 175.900 0.209 0.000 1.127 154 Y CA 0.416 58.622 58.100 0.177 0.000 1.288 154 Y CB 0.343 38.893 38.460 0.151 0.000 1.084 154 Y HN 0.214 nan 8.280 nan 0.000 0.530 155 G N 1.577 110.551 108.800 0.291 0.000 2.198 155 G HA2 -0.272 3.693 3.960 0.008 0.000 0.257 155 G HA3 -0.272 3.693 3.960 0.008 0.000 0.257 155 G C 0.099 175.155 174.900 0.260 0.000 1.042 155 G CA 0.489 45.744 45.100 0.258 0.000 0.791 155 G HN 0.425 nan 8.290 nan 0.000 0.502 156 T N -3.338 111.368 114.554 0.255 0.000 2.932 156 T HA 0.791 5.145 4.350 0.008 0.000 0.289 156 T C -0.650 174.170 174.700 0.199 0.000 1.039 156 T CA -0.221 61.998 62.100 0.197 0.000 1.024 156 T CB 2.886 71.855 68.868 0.168 0.000 1.090 156 T HN 0.749 nan 8.240 nan 0.000 0.496 157 Q N 0.547 120.442 119.800 0.157 0.000 2.353 157 Q HA 0.345 4.690 4.340 0.008 0.000 0.275 157 Q C -1.812 174.274 176.000 0.143 0.000 1.029 157 Q CA -0.824 55.101 55.803 0.204 0.000 0.848 157 Q CB 1.877 30.728 28.738 0.189 0.000 1.390 157 Q HN 0.766 nan 8.270 nan 0.000 0.401 158 Y N 2.527 122.867 120.300 0.068 0.000 2.632 158 Y HA -0.069 4.485 4.550 0.008 0.000 0.329 158 Y C 1.346 177.135 175.900 -0.186 0.000 1.174 158 Y CA 0.537 58.604 58.100 -0.055 0.000 1.469 158 Y CB 0.737 39.111 38.460 -0.143 0.000 1.242 158 Y HN 0.595 nan 8.280 nan 0.000 0.540 159 Q N 2.215 121.975 119.800 -0.066 0.000 2.269 159 Q HA 0.002 4.346 4.340 0.008 0.000 0.201 159 Q C -0.198 175.716 176.000 -0.143 0.000 0.946 159 Q CA 0.780 56.530 55.803 -0.088 0.000 0.877 159 Q CB -0.105 28.579 28.738 -0.089 0.000 0.963 159 Q HN 0.871 nan 8.270 nan 0.000 0.472 160 N N -1.697 116.881 118.700 -0.204 0.000 3.020 160 N HA 0.464 5.208 4.740 0.008 0.000 0.248 160 N C -1.420 173.975 175.510 -0.191 0.000 1.480 160 N CA -0.681 52.253 53.050 -0.193 0.000 0.874 160 N CB 0.330 38.838 38.487 0.035 0.000 1.433 160 N HN -0.169 nan 8.380 nan 0.000 0.530 161 F N -0.753 119.405 119.950 0.347 0.000 2.546 161 F HA 0.663 5.194 4.527 0.008 0.000 0.320 161 F C -2.103 173.652 175.800 -0.074 0.000 1.076 161 F CA -1.791 56.302 58.000 0.155 0.000 0.928 161 F CB 2.349 41.343 39.000 -0.011 0.000 1.189 161 F HN 0.284 nan 8.300 nan 0.000 0.465 162 P HA 0.055 nan 4.420 nan 0.000 0.274 162 P C -0.909 176.284 177.300 -0.177 0.000 1.231 162 P CA -0.253 62.545 63.100 -0.504 0.000 0.790 162 P CB 0.934 32.110 31.700 -0.873 0.000 0.951 163 E N 2.179 122.328 120.200 -0.085 0.000 2.001 163 E HA 0.267 4.621 4.350 0.008 0.000 0.279 163 E C -0.266 176.316 176.600 -0.030 0.000 1.045 163 E CA -0.365 56.004 56.400 -0.051 0.000 0.833 163 E CB 0.281 29.976 29.700 -0.008 0.000 1.077 163 E HN 0.306 nan 8.360 nan 0.000 0.397 164 I N 3.578 124.129 120.570 -0.031 0.000 2.362 164 I HA 0.134 4.309 4.170 0.008 0.000 0.289 164 I C 0.678 176.823 176.117 0.046 0.000 0.994 164 I CA -0.549 60.784 61.300 0.055 0.000 1.158 164 I CB 0.978 39.003 38.000 0.041 0.000 1.315 164 I HN 0.348 nan 8.210 nan 0.000 0.451 165 N N 3.584 122.350 118.700 0.111 0.000 2.118 165 N HA -0.048 4.697 4.740 0.008 0.000 0.226 165 N C 1.078 176.634 175.510 0.077 0.000 1.305 165 N CA -0.231 52.851 53.050 0.053 0.000 0.890 165 N CB -0.085 38.423 38.487 0.036 0.000 1.118 165 N HN 0.571 nan 8.380 nan 0.000 0.511 166 H N -0.252 118.814 119.070 -0.007 0.000 2.548 166 H HA 0.550 5.111 4.556 0.008 0.000 0.268 166 H C -0.142 175.183 175.328 -0.006 0.000 0.975 166 H CA 0.460 56.505 56.048 -0.006 0.000 1.195 166 H CB 0.108 29.866 29.762 -0.006 0.000 1.397 166 H HN 0.262 nan 8.280 nan 0.000 0.572 167 A N 1.074 123.517 122.820 -0.628 0.000 2.597 167 A HA 0.467 4.791 4.320 0.008 0.000 0.292 167 A C -2.982 174.446 177.584 -0.259 0.000 1.057 167 A CA -1.338 50.411 52.037 -0.480 0.000 0.674 167 A CB 1.188 19.802 19.000 -0.643 0.000 1.278 167 A HN 0.076 nan 8.150 nan 0.000 0.416 168 P HA 0.364 nan 4.420 nan 0.000 0.271 168 P C -0.683 176.604 177.300 -0.021 0.000 1.216 168 P CA -0.086 62.983 63.100 -0.053 0.000 0.776 168 P CB 0.743 32.432 31.700 -0.018 0.000 0.881 169 L N 4.785 125.985 121.223 -0.038 0.000 2.290 169 L HA 0.326 4.671 4.340 0.008 0.000 0.284 169 L C -0.570 176.333 176.870 0.055 0.000 1.078 169 L CA -0.091 54.732 54.840 -0.029 0.000 0.815 169 L CB -0.111 41.839 42.059 -0.182 0.000 1.162 169 L HN 0.165 nan 8.230 nan 0.000 0.435 170 I N 5.268 125.855 120.570 0.029 0.000 2.465 170 I HA 0.682 4.857 4.170 0.008 0.000 0.291 170 I C -0.078 175.914 176.117 -0.208 0.000 1.014 170 I CA -0.989 60.297 61.300 -0.023 0.000 1.093 170 I CB 1.093 39.065 38.000 -0.047 0.000 1.267 170 I HN 0.722 nan 8.210 nan 0.000 0.431 171 A N 4.020 126.671 122.820 -0.281 0.000 2.374 171 A HA 0.547 4.871 4.320 0.008 0.000 0.305 171 A C -0.806 176.339 177.584 -0.732 0.000 1.053 171 A CA -0.592 51.141 52.037 -0.506 0.000 0.726 171 A CB 1.099 19.797 19.000 -0.503 0.000 1.229 171 A HN 0.630 nan 8.150 nan 0.000 0.431 172 D N 3.101 123.017 120.400 -0.805 0.000 2.374 172 D HA 0.285 4.930 4.640 0.008 0.000 0.240 172 D C 0.358 176.370 176.300 -0.480 0.000 1.229 172 D CA 0.155 53.611 54.000 -0.906 0.000 0.895 172 D CB 0.235 40.853 40.800 -0.302 0.000 1.046 172 D HN 0.443 nan 8.370 nan 0.000 0.498 173 M N 2.312 121.619 119.600 -0.489 0.000 2.655 173 M HA 0.061 4.545 4.480 0.008 0.000 0.311 173 M C 1.598 177.765 176.300 -0.221 0.000 1.229 173 M CA -0.371 54.754 55.300 -0.292 0.000 0.972 173 M CB 0.409 32.817 32.600 -0.321 0.000 1.366 173 M HN 0.155 nan 8.290 nan 0.000 0.500 174 S N 1.313 116.867 115.700 -0.243 0.000 2.372 174 S HA -0.153 4.321 4.470 0.008 0.000 0.227 174 S C 1.858 176.336 174.600 -0.203 0.000 1.044 174 S CA 2.265 60.330 58.200 -0.225 0.000 1.050 174 S CB -0.166 62.867 63.200 -0.279 0.000 0.901 174 S HN 0.695 nan 8.310 nan 0.000 0.447 175 S N 0.638 116.264 115.700 -0.124 0.000 2.557 175 S HA 0.130 4.604 4.470 0.008 0.000 0.223 175 S C 0.426 175.063 174.600 0.061 0.000 0.969 175 S CA 0.313 58.483 58.200 -0.050 0.000 0.927 175 S CB 0.105 63.383 63.200 0.131 0.000 0.806 175 S HN 0.633 nan 8.310 nan 0.000 0.489 176 D N -0.165 120.246 120.400 0.019 0.000 2.530 176 D HA 0.188 4.833 4.640 0.008 0.000 0.253 176 D C -0.013 176.295 176.300 0.014 0.000 1.338 176 D CA -0.621 53.422 54.000 0.071 0.000 0.806 176 D CB -0.796 40.085 40.800 0.134 0.000 1.160 176 D HN 0.349 nan 8.370 nan 0.000 0.514 177 I N 1.662 122.196 120.570 -0.059 0.000 2.710 177 I HA 0.124 4.299 4.170 0.008 0.000 0.286 177 I C 0.784 176.877 176.117 -0.040 0.000 1.181 177 I CA -0.159 61.091 61.300 -0.083 0.000 1.430 177 I CB 0.326 38.249 38.000 -0.128 0.000 1.367 177 I HN 0.140 nan 8.210 nan 0.000 0.577 178 L N 5.566 126.770 121.223 -0.032 0.000 3.717 178 L HA -0.244 4.101 4.340 0.008 0.000 0.414 178 L C 1.222 178.111 176.870 0.032 0.000 1.228 178 L CA 1.638 56.474 54.840 -0.006 0.000 0.918 178 L CB -2.129 39.923 42.059 -0.011 0.000 1.865 178 L HN 0.919 nan 8.230 nan 0.000 0.922 179 S N -1.254 114.477 115.700 0.051 0.000 2.556 179 S HA 0.401 4.876 4.470 0.008 0.000 0.216 179 S C 0.632 175.275 174.600 0.072 0.000 0.970 179 S CA 0.186 58.435 58.200 0.081 0.000 0.912 179 S CB 0.172 63.440 63.200 0.113 0.000 0.790 179 S HN 0.802 nan 8.310 nan 0.000 0.504 180 R N -1.354 119.181 120.500 0.058 0.000 2.765 180 R HA 0.489 4.834 4.340 0.008 0.000 0.277 180 R C -3.736 172.594 176.300 0.049 0.000 1.028 180 R CA -1.675 54.460 56.100 0.059 0.000 0.860 180 R CB -0.642 29.708 30.300 0.083 0.000 1.270 180 R HN -0.086 nan 8.270 nan 0.000 0.484 181 P HA 0.170 nan 4.420 nan 0.000 0.269 181 P C -1.174 176.170 177.300 0.073 0.000 1.215 181 P CA -0.429 62.695 63.100 0.040 0.000 0.780 181 P CB 0.486 32.208 31.700 0.037 0.000 0.898 182 L N 1.659 122.912 121.223 0.051 0.000 2.409 182 L HA 0.430 4.775 4.340 0.008 0.000 0.262 182 L C -0.768 176.142 176.870 0.066 0.000 0.992 182 L CA -0.574 54.315 54.840 0.081 0.000 0.817 182 L CB 2.103 44.154 42.059 -0.012 0.000 1.350 182 L HN 0.148 nan 8.230 nan 0.000 0.411 183 K N 3.588 124.066 120.400 0.130 0.000 2.244 183 K HA 0.273 4.598 4.320 0.008 0.000 0.263 183 K C 0.638 177.298 176.600 0.099 0.000 1.103 183 K CA -0.315 56.023 56.287 0.086 0.000 0.966 183 K CB 1.172 33.730 32.500 0.096 0.000 1.429 183 K HN 0.530 nan 8.250 nan 0.000 0.434 184 V N 1.936 121.837 119.914 -0.022 0.000 2.594 184 V HA -0.241 3.884 4.120 0.008 0.000 0.253 184 V C 1.599 177.652 176.094 -0.069 0.000 1.069 184 V CA 1.405 63.642 62.300 -0.106 0.000 1.082 184 V CB -0.400 31.173 31.823 -0.417 0.000 0.680 184 V HN 0.702 nan 8.190 nan 0.000 0.469 185 N N 0.190 118.868 118.700 -0.037 0.000 2.519 185 N HA -0.158 4.587 4.740 0.008 0.000 0.186 185 N C 1.786 177.317 175.510 0.036 0.000 1.062 185 N CA 0.878 53.978 53.050 0.083 0.000 0.910 185 N CB -0.157 38.372 38.487 0.069 0.000 0.958 185 N HN 0.628 nan 8.380 nan 0.000 0.445 186 Q N -0.882 118.865 119.800 -0.089 0.000 2.369 186 Q HA 0.010 4.354 4.340 0.008 0.000 0.206 186 Q C -0.301 175.345 176.000 -0.590 0.000 0.963 186 Q CA 0.681 56.250 55.803 -0.390 0.000 0.894 186 Q CB 0.151 28.496 28.738 -0.655 0.000 0.965 186 Q HN 0.255 nan 8.270 nan 0.000 0.475 187 F N -1.939 117.983 119.950 -0.048 0.000 2.538 187 F HA 0.412 4.944 4.527 0.008 0.000 0.325 187 F C 1.219 177.064 175.800 0.075 0.000 1.066 187 F CA -0.891 57.077 58.000 -0.054 0.000 0.946 187 F CB 1.255 40.164 39.000 -0.153 0.000 1.199 187 F HN -0.211 nan 8.300 nan 0.000 0.473 188 G N 1.061 109.963 108.800 0.170 0.000 2.539 188 G HA2 0.135 4.099 3.960 0.008 0.000 0.215 188 G HA3 0.135 4.099 3.960 0.008 0.000 0.215 188 G C 0.110 175.066 174.900 0.093 0.000 1.141 188 G CA 0.354 45.508 45.100 0.090 0.000 0.806 188 G HN 0.440 nan 8.290 nan 0.000 0.533 189 M N 0.154 119.815 119.600 0.101 0.000 2.414 189 M HA 0.491 4.976 4.480 0.008 0.000 0.287 189 M C -2.285 173.997 176.300 -0.030 0.000 1.181 189 M CA -0.521 54.791 55.300 0.020 0.000 0.933 189 M CB 2.346 34.899 32.600 -0.078 0.000 1.732 189 M HN -0.096 nan 8.290 nan 0.000 0.486 190 I N 4.748 125.259 120.570 -0.099 0.000 2.545 190 I HA 0.526 4.700 4.170 0.008 0.000 0.292 190 I C -1.463 174.617 176.117 -0.062 0.000 1.040 190 I CA -0.691 60.460 61.300 -0.248 0.000 1.068 190 I CB 2.274 40.012 38.000 -0.436 0.000 1.251 190 I HN 0.684 nan 8.210 nan 0.000 0.424 191 Y N 4.164 124.363 120.300 -0.168 0.000 2.581 191 Y HA 0.946 5.501 4.550 0.008 0.000 0.345 191 Y C -1.001 174.830 175.900 -0.115 0.000 1.036 191 Y CA -1.348 56.688 58.100 -0.107 0.000 1.042 191 Y CB 1.838 40.269 38.460 -0.049 0.000 1.289 191 Y HN 0.575 nan 8.280 nan 0.000 0.471 192 A N 1.424 124.264 122.820 0.033 0.000 2.512 192 A HA 0.626 4.950 4.320 0.008 0.000 0.294 192 A C -0.256 177.299 177.584 -0.049 0.000 1.054 192 A CA -0.341 51.648 52.037 -0.081 0.000 0.756 192 A CB 0.503 19.421 19.000 -0.137 0.000 1.293 192 A HN 1.612 nan 8.150 nan 0.000 0.395 193 G N 0.627 109.372 108.800 -0.091 0.000 2.484 193 G HA2 0.518 4.482 3.960 0.008 0.000 0.235 193 G HA3 0.518 4.482 3.960 0.008 0.000 0.235 193 G C 1.068 175.893 174.900 -0.125 0.000 1.282 193 G CA 0.330 45.365 45.100 -0.109 0.000 0.857 193 G HN 1.872 nan 8.290 nan 0.000 0.571 194 A N 1.505 124.258 122.820 -0.111 0.000 2.119 194 A HA -0.025 4.299 4.320 0.008 0.000 0.217 194 A C 2.154 179.647 177.584 -0.151 0.000 1.153 194 A CA 1.405 53.367 52.037 -0.126 0.000 0.692 194 A CB -0.118 18.806 19.000 -0.126 0.000 0.799 194 A HN 0.726 nan 8.150 nan 0.000 0.458 195 Q N -0.098 119.613 119.800 -0.149 0.000 2.431 195 Q HA 0.036 4.381 4.340 0.008 0.000 0.210 195 Q C 0.667 176.546 176.000 -0.203 0.000 0.958 195 Q CA 0.917 56.636 55.803 -0.140 0.000 0.957 195 Q CB -0.084 28.598 28.738 -0.095 0.000 1.007 195 Q HN 0.666 nan 8.270 nan 0.000 0.511 196 K N -0.197 120.004 120.400 -0.332 0.000 2.312 196 K HA 0.152 4.476 4.320 0.008 0.000 0.206 196 K C 1.106 177.390 176.600 -0.527 0.000 1.121 196 K CA 0.552 56.421 56.287 -0.696 0.000 0.923 196 K CB 0.460 32.361 32.500 -0.999 0.000 1.162 196 K HN 0.016 nan 8.250 nan 0.000 0.478 197 N N -0.325 118.185 118.700 -0.316 0.000 2.166 197 N HA 0.245 4.989 4.740 0.008 0.000 0.213 197 N C 0.679 176.143 175.510 -0.077 0.000 1.222 197 N CA 0.208 53.177 53.050 -0.136 0.000 0.900 197 N CB 0.984 39.410 38.487 -0.102 0.000 1.055 197 N HN -0.001 nan 8.380 nan 0.000 0.515 198 L N -1.757 119.399 121.223 -0.112 0.000 2.749 198 L HA 0.531 4.875 4.340 0.008 0.000 0.242 198 L C 0.812 177.609 176.870 -0.122 0.000 1.103 198 L CA 0.035 54.819 54.840 -0.092 0.000 0.906 198 L CB 0.824 42.825 42.059 -0.095 0.000 1.228 198 L HN 0.069 nan 8.230 nan 0.000 0.517 199 G N -0.111 108.607 108.800 -0.136 0.000 2.327 199 G HA2 0.187 4.151 3.960 0.008 0.000 0.291 199 G HA3 0.187 4.151 3.960 0.008 0.000 0.291 199 G C -3.184 171.642 174.900 -0.123 0.000 1.290 199 G CA -0.603 44.407 45.100 -0.149 0.000 0.857 199 G HN -0.320 nan 8.290 nan 0.000 0.520 200 P HA 0.436 nan 4.420 nan 0.000 0.278 200 P C 0.146 177.411 177.300 -0.059 0.000 1.266 200 P CA -0.133 62.932 63.100 -0.058 0.000 0.807 200 P CB 1.617 33.311 31.700 -0.009 0.000 1.094 201 S N -1.143 114.535 115.700 -0.036 0.000 2.593 201 S HA 0.453 4.927 4.470 0.008 0.000 0.269 201 S C 1.204 175.789 174.600 -0.026 0.000 1.334 201 S CA 0.992 59.169 58.200 -0.039 0.000 1.015 201 S CB -0.968 62.218 63.200 -0.023 0.000 0.912 201 S HN 0.876 nan 8.310 nan 0.000 0.541 202 G N 1.111 109.891 108.800 -0.035 0.000 2.255 202 G HA2 -0.128 3.837 3.960 0.008 0.000 0.196 202 G HA3 -0.128 3.837 3.960 0.008 0.000 0.196 202 G C -0.149 174.731 174.900 -0.034 0.000 0.998 202 G CA 0.015 45.100 45.100 -0.025 0.000 0.656 202 G HN 1.209 nan 8.290 nan 0.000 0.490 203 V N 1.124 121.006 119.914 -0.053 0.000 2.876 203 V HA 0.852 4.977 4.120 0.008 0.000 0.312 203 V C -0.657 175.409 176.094 -0.047 0.000 1.085 203 V CA 0.228 62.496 62.300 -0.052 0.000 0.945 203 V CB 2.344 34.105 31.823 -0.104 0.000 1.017 203 V HN 0.345 nan 8.190 nan 0.000 0.428 204 T N 5.083 119.633 114.554 -0.007 0.000 2.812 204 T HA 0.519 4.873 4.350 0.008 0.000 0.282 204 T C -0.635 174.117 174.700 0.087 0.000 0.990 204 T CA -0.298 61.808 62.100 0.010 0.000 0.960 204 T CB 1.453 70.313 68.868 -0.013 0.000 0.948 204 T HN 0.502 nan 8.240 nan 0.000 0.438 205 V N 4.229 124.199 119.914 0.094 0.000 2.432 205 V HA 0.427 4.551 4.120 0.008 0.000 0.275 205 V C -0.096 176.051 176.094 0.089 0.000 1.043 205 V CA -0.490 61.900 62.300 0.149 0.000 0.925 205 V CB 1.325 33.221 31.823 0.123 0.000 0.985 205 V HN 0.694 nan 8.190 nan 0.000 0.466 206 V N 6.764 126.716 119.914 0.064 0.000 2.443 206 V HA 0.490 4.614 4.120 0.008 0.000 0.293 206 V C -0.301 175.782 176.094 -0.018 0.000 1.021 206 V CA -0.405 61.919 62.300 0.041 0.000 0.848 206 V CB 1.729 33.590 31.823 0.062 0.000 0.998 206 V HN 0.681 nan 8.190 nan 0.000 0.424 207 I N 5.346 125.899 120.570 -0.029 0.000 2.312 207 I HA 0.582 4.757 4.170 0.008 0.000 0.290 207 I C -0.454 175.690 176.117 0.045 0.000 1.008 207 I CA -0.565 60.725 61.300 -0.016 0.000 1.226 207 I CB 1.716 39.671 38.000 -0.075 0.000 1.371 207 I HN 0.402 nan 8.210 nan 0.000 0.468 208 V N 6.719 126.675 119.914 0.071 0.000 2.709 208 V HA 0.375 4.499 4.120 0.008 0.000 0.308 208 V C -0.377 175.675 176.094 -0.069 0.000 1.062 208 V CA -0.894 61.401 62.300 -0.007 0.000 0.901 208 V CB 2.205 33.921 31.823 -0.177 0.000 1.003 208 V HN 0.744 nan 8.190 nan 0.000 0.425 209 K N 4.604 124.845 120.400 -0.265 0.000 2.402 209 K HA 0.177 4.502 4.320 0.008 0.000 0.285 209 K C 0.951 177.345 176.600 -0.343 0.000 1.054 209 K CA 0.354 56.243 56.287 -0.663 0.000 1.001 209 K CB 0.743 32.892 32.500 -0.586 0.000 0.946 209 K HN 0.694 nan 8.250 nan 0.000 0.473 210 K N 2.102 122.328 120.400 -0.291 0.000 2.063 210 K HA -0.177 4.148 4.320 0.008 0.000 0.208 210 K C 1.126 177.652 176.600 -0.124 0.000 1.048 210 K CA 1.965 58.162 56.287 -0.151 0.000 0.928 210 K CB 0.003 32.439 32.500 -0.107 0.000 0.713 210 K HN 0.781 nan 8.250 nan 0.000 0.442 211 D N 0.329 120.645 120.400 -0.140 0.000 2.347 211 D HA -0.123 4.522 4.640 0.008 0.000 0.215 211 D C 1.626 177.875 176.300 -0.086 0.000 0.976 211 D CA 0.467 54.409 54.000 -0.096 0.000 0.884 211 D CB -0.150 40.594 40.800 -0.093 0.000 0.915 211 D HN 0.033 nan 8.370 nan 0.000 0.526 212 L N -1.053 120.103 121.223 -0.111 0.000 2.141 212 L HA 0.174 4.519 4.340 0.008 0.000 0.209 212 L C 0.416 177.252 176.870 -0.056 0.000 1.094 212 L CA 1.023 55.813 54.840 -0.084 0.000 0.763 212 L CB -0.082 41.912 42.059 -0.108 0.000 0.908 212 L HN 0.120 nan 8.230 nan 0.000 0.437 218 E N 3.297 123.493 120.200 -0.006 0.000 2.900 218 E HA 0.126 4.480 4.350 0.008 0.000 0.259 218 E C 0.831 177.428 176.600 -0.006 0.000 0.918 218 E CA 1.324 57.720 56.400 -0.007 0.000 0.960 218 E CB 0.062 29.761 29.700 -0.002 0.000 0.908 218 E HN 1.096 nan 8.360 nan 0.000 0.511 219 Q N -1.368 118.425 119.800 -0.011 0.000 2.340 219 Q HA -0.165 4.180 4.340 0.008 0.000 0.174 219 Q C -0.029 175.963 176.000 -0.013 0.000 0.585 219 Q CA 0.924 56.722 55.803 -0.009 0.000 1.358 219 Q CB -1.702 27.035 28.738 -0.002 0.000 1.286 219 Q HN 0.655 nan 8.270 nan 0.000 0.940 220 V N 2.375 122.276 119.914 -0.021 0.000 2.498 220 V HA 0.241 4.366 4.120 0.008 0.000 0.279 220 V C -1.879 174.187 176.094 -0.047 0.000 1.048 220 V CA -1.022 61.259 62.300 -0.032 0.000 0.967 220 V CB 0.925 32.726 31.823 -0.037 0.000 0.988 220 V HN 0.004 nan 8.190 nan 0.000 0.473 221 P HA 0.043 nan 4.420 nan 0.000 0.265 221 P C 1.136 178.385 177.300 -0.086 0.000 1.187 221 P CA 0.328 63.399 63.100 -0.049 0.000 0.766 221 P CB 0.385 32.065 31.700 -0.033 0.000 0.820 222 T N 1.699 116.191 114.554 -0.104 0.000 2.665 222 T HA -0.185 4.170 4.350 0.008 0.000 0.268 222 T C 1.695 176.232 174.700 -0.273 0.000 1.035 222 T CA 1.402 63.377 62.100 -0.208 0.000 1.151 222 T CB -0.414 68.334 68.868 -0.200 0.000 0.862 222 T HN 0.373 nan 8.240 nan 0.000 0.438 223 M N 0.431 119.947 119.600 -0.139 0.000 2.460 223 M HA 0.144 4.629 4.480 0.008 0.000 0.263 223 M C 1.629 177.953 176.300 0.040 0.000 1.071 223 M CA 1.034 56.317 55.300 -0.028 0.000 1.096 223 M CB -0.888 31.757 32.600 0.075 0.000 1.408 223 M HN 0.272 nan 8.290 nan 0.000 0.463 224 L N -1.007 120.175 121.223 -0.068 0.000 2.640 224 L HA 0.114 4.459 4.340 0.008 0.000 0.230 224 L C 0.420 177.167 176.870 -0.206 0.000 1.123 224 L CA -0.111 54.656 54.840 -0.123 0.000 0.900 224 L CB 0.101 42.102 42.059 -0.097 0.000 1.146 224 L HN 0.195 nan 8.230 nan 0.000 0.484 225 Q N -0.793 118.898 119.800 -0.182 0.000 2.279 225 Q HA 0.112 4.456 4.340 0.008 0.000 0.256 225 Q C 0.169 176.086 176.000 -0.139 0.000 0.937 225 Q CA -0.273 55.428 55.803 -0.171 0.000 0.933 225 Q CB 1.047 29.699 28.738 -0.143 0.000 1.189 225 Q HN 0.183 nan 8.270 nan 0.000 0.417 226 Y N 1.317 121.642 120.300 0.041 0.000 2.207 226 Y HA -0.321 4.234 4.550 0.008 0.000 0.287 226 Y C 2.266 178.180 175.900 0.024 0.000 1.156 226 Y CA 1.229 59.372 58.100 0.071 0.000 1.182 226 Y CB -0.125 38.348 38.460 0.021 0.000 0.979 226 Y HN 0.817 nan 8.280 nan 0.000 0.521 227 A N -0.195 122.683 122.820 0.097 0.000 1.948 227 A HA -0.245 4.079 4.320 0.008 0.000 0.220 227 A C 2.261 179.804 177.584 -0.069 0.000 1.177 227 A CA 2.341 54.388 52.037 0.016 0.000 0.636 227 A CB -1.281 17.710 19.000 -0.013 0.000 0.815 227 A HN 0.436 nan 8.150 nan 0.000 0.449 228 T N -0.628 113.801 114.554 -0.208 0.000 2.684 228 T HA -0.169 4.186 4.350 0.008 0.000 0.267 228 T C 1.791 176.274 174.700 -0.362 0.000 1.036 228 T CA 1.698 63.540 62.100 -0.430 0.000 1.148 228 T CB -0.488 67.896 68.868 -0.807 0.000 0.863 228 T HN 0.667 nan 8.240 nan 0.000 0.436 229 H N 0.173 119.224 119.070 -0.031 0.000 2.436 229 H HA 0.178 4.739 4.556 0.008 0.000 0.294 229 H C 2.400 177.764 175.328 0.060 0.000 1.048 229 H CA 0.760 56.837 56.048 0.048 0.000 1.353 229 H CB -0.307 29.492 29.762 0.062 0.000 1.414 229 H HN 0.343 nan 8.280 nan 0.000 0.536 230 I N 1.036 121.690 120.570 0.141 0.000 2.142 230 I HA -0.266 3.909 4.170 0.008 0.000 0.240 230 I C 2.684 178.835 176.117 0.057 0.000 1.078 230 I CA 1.374 62.724 61.300 0.083 0.000 1.343 230 I CB -0.154 37.881 38.000 0.059 0.000 1.046 230 I HN 0.092 nan 8.210 nan 0.000 0.405 231 K N 0.474 120.893 120.400 0.033 0.000 2.148 231 K HA -0.103 4.222 4.320 0.008 0.000 0.204 231 K C 1.741 178.374 176.600 0.056 0.000 1.050 231 K CA 1.438 57.741 56.287 0.028 0.000 0.942 231 K CB 0.082 32.584 32.500 0.004 0.000 0.724 231 K HN 0.137 nan 8.250 nan 0.000 0.446 232 S N 0.782 116.532 115.700 0.083 0.000 2.577 232 S HA -0.005 4.470 4.470 0.008 0.000 0.219 232 S C -0.457 174.232 174.600 0.148 0.000 0.962 232 S CA 0.196 58.473 58.200 0.128 0.000 0.921 232 S CB 0.107 63.428 63.200 0.201 0.000 0.789 232 S HN 0.449 nan 8.310 nan 0.000 0.497 233 D N 1.614 122.096 120.400 0.137 0.000 2.708 233 D HA -0.180 4.465 4.640 0.008 0.000 0.236 233 D C 0.001 176.472 176.300 0.284 0.000 1.146 233 D CA 0.838 54.935 54.000 0.162 0.000 0.662 233 D CB -1.937 38.950 40.800 0.145 0.000 1.059 233 D HN 0.269 nan 8.370 nan 0.000 0.428 234 S N -2.062 113.812 115.700 0.291 0.000 3.635 234 S HA -0.252 4.223 4.470 0.008 0.000 0.328 234 S C 0.929 175.764 174.600 0.391 0.000 1.135 234 S CA 0.910 59.340 58.200 0.384 0.000 0.942 234 S CB -1.390 62.014 63.200 0.341 0.000 0.930 234 S HN 0.598 nan 8.310 nan 0.000 0.512 235 L N -0.731 120.662 121.223 0.282 0.000 3.267 235 L HA 0.313 4.657 4.340 0.008 0.000 0.289 235 L C 1.358 178.355 176.870 0.212 0.000 1.260 235 L CA -0.266 54.697 54.840 0.205 0.000 1.034 235 L CB -0.049 42.069 42.059 0.097 0.000 1.413 235 L HN 0.387 nan 8.230 nan 0.000 0.594 236 Y N 2.069 122.451 120.300 0.137 0.000 2.145 236 Y HA -0.146 4.408 4.550 0.008 0.000 0.286 236 Y C 1.475 177.420 175.900 0.074 0.000 1.145 236 Y CA 1.466 59.605 58.100 0.067 0.000 1.148 236 Y CB 0.298 38.737 38.460 -0.035 0.000 0.981 236 Y HN 0.486 nan 8.280 nan 0.000 0.507 237 N N -1.290 117.430 118.700 0.033 0.000 3.002 237 N HA 0.143 4.887 4.740 0.008 0.000 0.331 237 N C -1.006 174.415 175.510 -0.148 0.000 1.384 237 N CA -0.252 52.735 53.050 -0.105 0.000 0.780 237 N CB 0.446 38.918 38.487 -0.026 0.000 1.492 237 N HN -0.069 nan 8.380 nan 0.000 0.608 238 T N 2.344 116.702 114.554 -0.327 0.000 2.799 238 T HA 0.267 4.621 4.350 0.008 0.000 0.296 238 T C -2.081 172.457 174.700 -0.270 0.000 0.947 238 T CA -0.436 61.294 62.100 -0.618 0.000 1.141 238 T CB 0.482 69.016 68.868 -0.555 0.000 0.891 238 T HN 0.471 nan 8.240 nan 0.000 0.533 239 P HA 0.291 nan 4.420 nan 0.000 0.276 239 P C -2.711 174.548 177.300 -0.067 0.000 1.261 239 P CA -2.121 60.976 63.100 -0.005 0.000 0.800 239 P CB -0.165 31.651 31.700 0.192 0.000 1.066 240 P HA 0.028 nan 4.420 nan 0.000 0.252 240 P C 1.073 178.379 177.300 0.011 0.000 1.727 240 P CA 0.073 63.168 63.100 -0.009 0.000 1.134 240 P CB -0.602 31.099 31.700 0.002 0.000 1.876 241 T N -0.545 113.971 114.554 -0.063 0.000 2.708 241 T HA -0.230 4.125 4.350 0.008 0.000 0.266 241 T C 1.464 176.234 174.700 0.117 0.000 1.037 241 T CA 0.877 62.928 62.100 -0.082 0.000 1.146 241 T CB -1.142 67.455 68.868 -0.451 0.000 0.865 241 T HN 0.107 nan 8.240 nan 0.000 0.435 242 F N 2.108 122.036 119.950 -0.036 0.000 2.186 242 F HA 0.046 4.578 4.527 0.007 0.000 0.299 242 F C 2.612 178.455 175.800 0.071 0.000 1.090 242 F CA 1.085 59.095 58.000 0.017 0.000 1.307 242 F CB -0.470 38.507 39.000 -0.037 0.000 1.019 242 F HN 0.127 nan 8.300 nan 0.000 0.489 243 S N 0.615 116.341 115.700 0.044 0.000 2.382 243 S HA -0.154 4.321 4.470 0.008 0.000 0.228 243 S C 2.104 176.588 174.600 -0.193 0.000 1.027 243 S CA 1.564 59.713 58.200 -0.084 0.000 0.991 243 S CB -0.439 62.739 63.200 -0.038 0.000 0.823 243 S HN 0.380 nan 8.310 nan 0.000 0.469 244 I N 0.171 120.656 120.570 -0.142 0.000 2.353 244 I HA -0.167 4.008 4.170 0.008 0.000 0.248 244 I C 2.214 178.211 176.117 -0.201 0.000 1.119 244 I CA 1.132 62.275 61.300 -0.262 0.000 1.417 244 I CB -0.363 37.544 38.000 -0.154 0.000 1.078 244 I HN 0.308 nan 8.210 nan 0.000 0.421 245 Y N 1.275 121.442 120.300 -0.222 0.000 2.128 245 Y HA -0.323 4.232 4.550 0.007 0.000 0.284 245 Y C 2.556 178.244 175.900 -0.353 0.000 1.154 245 Y CA 1.793 59.724 58.100 -0.282 0.000 1.149 245 Y CB -0.115 38.142 38.460 -0.338 0.000 0.976 245 Y HN 0.002 nan 8.280 nan 0.000 0.505 246 M N -0.351 118.902 119.600 -0.579 0.000 2.117 246 M HA -0.149 4.336 4.480 0.008 0.000 0.262 246 M C 2.280 178.335 176.300 -0.408 0.000 1.065 246 M CA 1.289 56.242 55.300 -0.579 0.000 1.114 246 M CB -1.474 30.843 32.600 -0.471 0.000 1.361 246 M HN 0.537 nan 8.290 nan 0.000 0.408 247 L N 0.649 121.667 121.223 -0.342 0.000 2.013 247 L HA -0.214 4.131 4.340 0.008 0.000 0.212 247 L C 2.661 179.383 176.870 -0.247 0.000 1.073 247 L CA 1.976 56.648 54.840 -0.281 0.000 0.753 247 L CB -0.755 41.096 42.059 -0.346 0.000 0.890 247 L HN 0.208 nan 8.230 nan 0.000 0.432 248 R N 0.048 120.377 120.500 -0.285 0.000 2.096 248 R HA -0.207 4.137 4.340 0.008 0.000 0.240 248 R C 2.043 178.217 176.300 -0.209 0.000 1.139 248 R CA 2.113 58.086 56.100 -0.212 0.000 0.952 248 R CB -0.959 29.221 30.300 -0.200 0.000 0.854 248 R HN 0.511 nan 8.270 nan 0.000 0.436 249 N N 0.190 118.684 118.700 -0.344 0.000 2.104 249 N HA -0.133 4.612 4.740 0.008 0.000 0.190 249 N C 1.846 177.287 175.510 -0.116 0.000 1.024 249 N CA 1.435 54.327 53.050 -0.262 0.000 0.853 249 N CB -0.455 37.796 38.487 -0.393 0.000 1.008 249 N HN 0.045 nan 8.380 nan 0.000 0.424 250 V N 1.241 121.077 119.914 -0.130 0.000 2.343 250 V HA -0.156 3.969 4.120 0.008 0.000 0.247 250 V C 2.255 178.418 176.094 0.114 0.000 1.051 250 V CA 1.183 63.471 62.300 -0.020 0.000 1.036 250 V CB -0.550 31.223 31.823 -0.084 0.000 0.654 250 V HN 0.250 nan 8.190 nan 0.000 0.451 251 L N -0.389 120.847 121.223 0.023 0.000 2.083 251 L HA -0.175 4.170 4.340 0.008 0.000 0.209 251 L C 2.365 179.264 176.870 0.049 0.000 1.083 251 L CA 1.433 56.295 54.840 0.037 0.000 0.752 251 L CB -0.740 41.315 42.059 -0.007 0.000 0.899 251 L HN 0.320 nan 8.230 nan 0.000 0.433 252 D N -0.680 119.743 120.400 0.038 0.000 2.144 252 D HA -0.235 4.409 4.640 0.008 0.000 0.199 252 D C 1.769 178.124 176.300 0.091 0.000 0.984 252 D CA 1.097 55.123 54.000 0.042 0.000 0.834 252 D CB -0.116 40.699 40.800 0.026 0.000 0.955 252 D HN 0.437 nan 8.370 nan 0.000 0.465 253 W N 1.548 122.815 121.300 -0.056 0.000 2.381 253 W HA -0.093 4.570 4.660 0.006 0.000 0.301 253 W C 2.085 178.585 176.519 -0.032 0.000 1.205 253 W CA 1.055 58.376 57.345 -0.041 0.000 1.285 253 W CB -0.391 29.042 29.460 -0.046 0.000 1.133 253 W HN -0.136 nan 8.180 nan 0.000 0.521 254 I N 0.880 121.469 120.570 0.031 0.000 2.226 254 I HA -0.332 3.843 4.170 0.008 0.000 0.245 254 I C 2.547 178.538 176.117 -0.210 0.000 1.100 254 I CA 1.923 63.093 61.300 -0.217 0.000 1.374 254 I CB -0.800 37.200 38.000 0.000 0.000 1.057 254 I HN -0.013 nan 8.210 nan 0.000 0.413 255 K N 1.094 121.433 120.400 -0.102 0.000 2.032 255 K HA -0.235 4.089 4.320 0.008 0.000 0.209 255 K C 1.654 178.182 176.600 -0.119 0.000 1.048 255 K CA 2.027 58.262 56.287 -0.087 0.000 0.927 255 K CB -0.055 32.419 32.500 -0.043 0.000 0.712 255 K HN 0.190 nan 8.250 nan 0.000 0.441 256 D N 0.832 121.153 120.400 -0.132 0.000 2.218 256 D HA -0.136 4.508 4.640 0.008 0.000 0.204 256 D C 1.704 177.889 176.300 -0.192 0.000 0.976 256 D CA 1.092 55.013 54.000 -0.130 0.000 0.853 256 D CB -0.060 40.684 40.800 -0.093 0.000 0.939 256 D HN 0.376 nan 8.370 nan 0.000 0.481 257 L N -3.600 117.432 121.223 -0.319 0.000 2.591 257 L HA 0.452 4.796 4.340 0.008 0.000 0.228 257 L C 1.403 178.146 176.870 -0.211 0.000 1.133 257 L CA 0.797 55.445 54.840 -0.320 0.000 0.880 257 L CB -0.027 41.713 42.059 -0.532 0.000 1.033 257 L HN 0.032 nan 8.230 nan 0.000 0.450 258 G N -2.316 106.382 108.800 -0.170 0.000 2.183 258 G HA2 0.281 4.245 3.960 0.008 0.000 0.168 258 G HA3 0.281 4.245 3.960 0.008 0.000 0.168 258 G C 0.712 175.553 174.900 -0.099 0.000 1.008 258 G CA -0.354 44.678 45.100 -0.114 0.000 0.677 258 G HN 1.264 nan 8.290 nan 0.000 0.498 259 G N -0.564 108.165 108.800 -0.118 0.000 2.632 259 G HA2 0.286 4.251 3.960 0.008 0.000 0.224 259 G HA3 0.286 4.251 3.960 0.008 0.000 0.224 259 G C 1.231 176.088 174.900 -0.071 0.000 1.341 259 G CA 1.375 46.425 45.100 -0.084 0.000 0.880 259 G HN 1.834 nan 8.290 nan 0.000 0.566 260 A N -0.902 121.893 122.820 -0.042 0.000 1.972 260 A HA 0.111 4.436 4.320 0.008 0.000 0.219 260 A C 2.090 179.665 177.584 -0.015 0.000 1.169 260 A CA 2.379 54.403 52.037 -0.022 0.000 0.635 260 A CB -0.484 18.510 19.000 -0.010 0.000 0.810 260 A HN 0.813 nan 8.150 nan 0.000 0.446 261 E N -0.190 119.999 120.200 -0.019 0.000 2.107 261 E HA -0.013 4.341 4.350 0.008 0.000 0.191 261 E C 2.269 178.856 176.600 -0.021 0.000 0.982 261 E CA 0.840 57.233 56.400 -0.012 0.000 0.809 261 E CB -0.256 29.437 29.700 -0.012 0.000 0.756 261 E HN 0.614 nan 8.360 nan 0.000 0.459 262 A N 1.040 123.833 122.820 -0.045 0.000 1.898 262 A HA -0.154 4.171 4.320 0.008 0.000 0.216 262 A C 2.183 179.730 177.584 -0.061 0.000 1.181 262 A CA 0.943 52.943 52.037 -0.061 0.000 0.620 262 A CB -0.421 18.520 19.000 -0.098 0.000 0.819 262 A HN 0.193 nan 8.150 nan 0.000 0.442 263 I N -0.193 120.335 120.570 -0.069 0.000 2.315 263 I HA -0.168 4.006 4.170 0.008 0.000 0.248 263 I C 2.652 178.776 176.117 0.012 0.000 1.117 263 I CA 1.189 62.464 61.300 -0.042 0.000 1.404 263 I CB -0.231 37.747 38.000 -0.037 0.000 1.071 263 I HN 0.305 nan 8.210 nan 0.000 0.419 264 A N -0.034 122.796 122.820 0.016 0.000 1.902 264 A HA -0.252 4.073 4.320 0.008 0.000 0.217 264 A C 2.355 179.960 177.584 0.035 0.000 1.181 264 A CA 1.796 53.855 52.037 0.037 0.000 0.623 264 A CB -0.568 18.453 19.000 0.035 0.000 0.818 264 A HN 0.393 nan 8.150 nan 0.000 0.443 265 K N -0.599 119.811 120.400 0.018 0.000 2.057 265 K HA -0.184 4.141 4.320 0.008 0.000 0.207 265 K C 2.346 178.962 176.600 0.026 0.000 1.049 265 K CA 1.676 57.974 56.287 0.018 0.000 0.931 265 K CB -0.210 32.293 32.500 0.004 0.000 0.714 265 K HN 0.639 nan 8.250 nan 0.000 0.440 266 Q N 0.382 120.195 119.800 0.022 0.000 2.084 266 Q HA -0.125 4.220 4.340 0.008 0.000 0.202 266 Q C 1.821 177.857 176.000 0.060 0.000 0.978 266 Q CA 1.150 56.975 55.803 0.037 0.000 0.844 266 Q CB -0.101 28.658 28.738 0.035 0.000 0.898 266 Q HN 0.292 nan 8.270 nan 0.000 0.426 267 N N 0.840 119.582 118.700 0.070 0.000 2.188 267 N HA -0.135 4.610 4.740 0.008 0.000 0.184 267 N C 1.435 176.997 175.510 0.087 0.000 1.018 267 N CA 1.049 54.152 53.050 0.089 0.000 0.858 267 N CB -0.072 38.477 38.487 0.103 0.000 0.989 267 N HN 0.337 nan 8.380 nan 0.000 0.426 268 E N 0.448 120.693 120.200 0.075 0.000 2.110 268 E HA -0.195 4.159 4.350 0.008 0.000 0.193 268 E C 1.627 178.271 176.600 0.073 0.000 0.988 268 E CA 0.892 57.338 56.400 0.077 0.000 0.804 268 E CB 0.036 29.770 29.700 0.058 0.000 0.745 268 E HN 0.288 nan 8.360 nan 0.000 0.458 269 E N 1.502 121.736 120.200 0.058 0.000 2.072 269 E HA -0.166 4.188 4.350 0.008 0.000 0.191 269 E C 1.623 178.255 176.600 0.054 0.000 0.985 269 E CA 1.405 57.835 56.400 0.050 0.000 0.801 269 E CB 0.076 29.801 29.700 0.040 0.000 0.750 269 E HN 0.056 nan 8.360 nan 0.000 0.452 270 K N -0.028 120.408 120.400 0.060 0.000 2.032 270 K HA -0.102 4.223 4.320 0.008 0.000 0.209 270 K C 2.176 178.800 176.600 0.040 0.000 1.048 270 K CA 1.498 57.820 56.287 0.058 0.000 0.927 270 K CB -0.326 32.218 32.500 0.073 0.000 0.712 270 K HN 0.208 nan 8.250 nan 0.000 0.441 271 A N 1.674 124.532 122.820 0.064 0.000 1.902 271 A HA -0.222 4.103 4.320 0.008 0.000 0.217 271 A C 2.054 179.706 177.584 0.114 0.000 1.181 271 A CA 1.743 53.821 52.037 0.068 0.000 0.623 271 A CB -0.428 18.695 19.000 0.205 0.000 0.818 271 A HN 0.276 nan 8.150 nan 0.000 0.443 272 K N -0.142 120.334 120.400 0.128 0.000 2.063 272 K HA -0.140 4.185 4.320 0.008 0.000 0.208 272 K C 1.793 178.426 176.600 0.055 0.000 1.048 272 K CA 1.734 58.091 56.287 0.117 0.000 0.928 272 K CB -0.361 32.184 32.500 0.074 0.000 0.713 272 K HN 0.489 nan 8.250 nan 0.000 0.442 273 I N 1.034 121.613 120.570 0.014 0.000 2.208 273 I HA -0.310 3.864 4.170 0.008 0.000 0.245 273 I C 2.213 178.278 176.117 -0.086 0.000 1.097 273 I CA 1.342 62.629 61.300 -0.023 0.000 1.363 273 I CB -0.172 37.820 38.000 -0.013 0.000 1.051 273 I HN 0.210 nan 8.210 nan 0.000 0.413 274 I N -0.899 119.580 120.570 -0.152 0.000 2.333 274 I HA -0.258 3.917 4.170 0.008 0.000 0.246 274 I C 2.330 178.256 176.117 -0.319 0.000 1.106 274 I CA 1.429 62.541 61.300 -0.313 0.000 1.411 274 I CB -0.508 37.243 38.000 -0.415 0.000 1.082 274 I HN 0.126 nan 8.210 nan 0.000 0.420 275 Y N 1.161 121.391 120.300 -0.117 0.000 2.242 275 Y HA -0.242 4.313 4.550 0.009 0.000 0.291 275 Y C 2.339 178.186 175.900 -0.088 0.000 1.137 275 Y CA 0.887 58.926 58.100 -0.101 0.000 1.181 275 Y CB -0.265 38.165 38.460 -0.050 0.000 0.989 275 Y HN 0.172 nan 8.280 nan 0.000 0.527 276 D N -0.752 119.693 120.400 0.075 0.000 2.144 276 D HA -0.135 4.510 4.640 0.008 0.000 0.199 276 D C 2.064 178.357 176.300 -0.012 0.000 0.984 276 D CA 1.657 55.675 54.000 0.029 0.000 0.834 276 D CB -0.461 40.350 40.800 0.018 0.000 0.955 276 D HN 0.266 nan 8.370 nan 0.000 0.465 277 T N 0.792 115.302 114.554 -0.072 0.000 2.777 277 T HA -0.047 4.308 4.350 0.008 0.000 0.266 277 T C 2.218 176.869 174.700 -0.082 0.000 1.040 277 T CA 0.493 62.530 62.100 -0.106 0.000 1.141 277 T CB -0.119 68.624 68.868 -0.209 0.000 0.868 277 T HN 0.153 nan 8.240 nan 0.000 0.444 278 I N 1.402 121.888 120.570 -0.140 0.000 2.179 278 I HA -0.183 3.991 4.170 0.008 0.000 0.242 278 I C 2.244 178.389 176.117 0.048 0.000 1.088 278 I CA 1.288 62.554 61.300 -0.056 0.000 1.357 278 I CB -0.337 37.599 38.000 -0.106 0.000 1.051 278 I HN 0.126 nan 8.210 nan 0.000 0.409 279 D N 0.580 121.004 120.400 0.041 0.000 2.219 279 D HA -0.139 4.506 4.640 0.008 0.000 0.205 279 D C 1.766 178.089 176.300 0.038 0.000 0.970 279 D CA 1.040 55.067 54.000 0.045 0.000 0.851 279 D CB -0.170 40.653 40.800 0.038 0.000 0.943 279 D HN 0.452 nan 8.370 nan 0.000 0.488 280 E N 0.063 120.283 120.200 0.033 0.000 2.489 280 E HA -0.002 4.353 4.350 0.008 0.000 0.193 280 E C 1.308 177.931 176.600 0.039 0.000 1.057 280 E CA -0.002 56.414 56.400 0.027 0.000 0.866 280 E CB 0.214 29.922 29.700 0.013 0.000 0.916 280 E HN 0.131 nan 8.360 nan 0.000 0.500 281 S N 0.064 115.808 115.700 0.073 0.000 2.631 281 S HA -0.006 4.468 4.470 0.008 0.000 0.217 281 S C 0.332 174.978 174.600 0.076 0.000 0.958 281 S CA -0.130 58.129 58.200 0.098 0.000 0.920 281 S CB -0.452 62.892 63.200 0.240 0.000 0.776 281 S HN 0.285 nan 8.310 nan 0.000 0.517 282 N N 0.959 119.692 118.700 0.055 0.000 2.721 282 N HA -0.173 4.571 4.740 0.008 0.000 0.249 282 N C 0.683 176.227 175.510 0.058 0.000 1.072 282 N CA 0.324 53.401 53.050 0.044 0.000 0.710 282 N CB -1.548 36.956 38.487 0.028 0.000 0.993 282 N HN 0.867 nan 8.380 nan 0.000 0.547 283 G N -1.316 107.523 108.800 0.065 0.000 2.179 283 G HA2 -0.397 3.567 3.960 0.008 0.000 0.260 283 G HA3 -0.397 3.567 3.960 0.008 0.000 0.260 283 G C 0.550 175.467 174.900 0.029 0.000 0.977 283 G CA 0.404 45.532 45.100 0.048 0.000 0.641 283 G HN 0.479 nan 8.290 nan 0.000 0.533 284 F N 0.557 120.425 119.950 -0.136 0.000 2.186 284 F HA 0.323 4.855 4.527 0.008 0.000 0.299 284 F C 1.114 176.646 175.800 -0.447 0.000 1.090 284 F CA 1.003 58.820 58.000 -0.304 0.000 1.307 284 F CB 0.109 38.862 39.000 -0.412 0.000 1.019 284 F HN 0.241 nan 8.300 nan 0.000 0.489 285 Y N -0.311 120.055 120.300 0.110 0.000 2.377 285 Y HA 0.546 5.100 4.550 0.007 0.000 0.339 285 Y C -0.574 175.331 175.900 0.008 0.000 1.011 285 Y CA -1.306 56.793 58.100 -0.000 0.000 1.093 285 Y CB 1.560 39.938 38.460 -0.136 0.000 1.201 285 Y HN -0.468 nan 8.280 nan 0.000 0.455 286 V N 2.679 122.709 119.914 0.194 0.000 2.531 286 V HA 0.578 4.703 4.120 0.008 0.000 0.301 286 V C 0.304 176.512 176.094 0.190 0.000 1.034 286 V CA -0.972 61.422 62.300 0.157 0.000 0.865 286 V CB 1.639 33.538 31.823 0.128 0.000 0.995 286 V HN 0.977 nan 8.190 nan 0.000 0.424 287 G N 1.514 110.413 108.800 0.164 0.000 2.467 287 G HA2 0.326 4.290 3.960 0.008 0.000 0.257 287 G HA3 0.326 4.290 3.960 0.008 0.000 0.257 287 G C 0.483 175.524 174.900 0.235 0.000 1.227 287 G CA -0.155 45.040 45.100 0.159 0.000 0.835 287 G HN 0.796 nan 8.290 nan 0.000 0.556 288 H N 1.234 120.419 119.070 0.191 0.000 2.395 288 H HA 0.124 4.685 4.556 0.008 0.000 0.299 288 H C 1.954 177.374 175.328 0.154 0.000 1.070 288 H CA 0.725 56.872 56.048 0.164 0.000 1.356 288 H CB -0.437 29.434 29.762 0.182 0.000 1.401 288 H HN 0.545 nan 8.280 nan 0.000 0.524 289 A N 1.670 124.659 122.820 0.280 0.000 2.388 289 A HA 0.122 4.446 4.320 0.008 0.000 0.257 289 A C 0.291 177.938 177.584 0.105 0.000 1.095 289 A CA -0.405 51.745 52.037 0.189 0.000 0.791 289 A CB 0.253 19.357 19.000 0.174 0.000 1.029 289 A HN 0.330 nan 8.150 nan 0.000 0.489 290 E N 1.170 121.412 120.200 0.069 0.000 2.442 290 E HA -0.030 4.324 4.350 0.008 0.000 0.262 290 E C 0.594 177.179 176.600 -0.025 0.000 1.004 290 E CA 0.084 56.496 56.400 0.020 0.000 0.928 290 E CB 0.628 30.330 29.700 0.004 0.000 0.937 290 E HN 0.645 nan 8.360 nan 0.000 0.446 291 K N 1.730 122.100 120.400 -0.051 0.000 2.063 291 K HA -0.170 4.155 4.320 0.008 0.000 0.208 291 K C 1.892 178.421 176.600 -0.120 0.000 1.048 291 K CA 1.357 57.577 56.287 -0.112 0.000 0.928 291 K CB -0.188 32.255 32.500 -0.094 0.000 0.713 291 K HN 0.660 nan 8.250 nan 0.000 0.442 292 G N -0.104 108.645 108.800 -0.085 0.000 2.559 292 G HA2 -0.138 3.827 3.960 0.008 0.000 0.216 292 G HA3 -0.138 3.827 3.960 0.008 0.000 0.216 292 G C 1.074 175.923 174.900 -0.085 0.000 1.126 292 G CA 0.471 45.518 45.100 -0.088 0.000 0.778 292 G HN 0.155 nan 8.290 nan 0.000 0.543 293 S N -0.529 115.132 115.700 -0.065 0.000 2.629 293 S HA 0.258 4.733 4.470 0.008 0.000 0.236 293 S C 0.824 175.422 174.600 -0.003 0.000 1.010 293 S CA -0.663 57.514 58.200 -0.038 0.000 0.981 293 S CB 0.585 63.774 63.200 -0.018 0.000 0.919 293 S HN 0.312 nan 8.310 nan 0.000 0.514 294 R N 2.344 122.808 120.500 -0.059 0.000 2.538 294 R HA 0.145 4.489 4.340 0.008 0.000 0.282 294 R C 0.426 176.770 176.300 0.074 0.000 1.009 294 R CA 0.143 56.213 56.100 -0.049 0.000 1.063 294 R CB 0.347 30.390 30.300 -0.428 0.000 0.945 294 R HN 0.133 nan 8.270 nan 0.000 0.414 295 S N 2.552 118.376 115.700 0.207 0.000 2.564 295 S HA 0.095 4.570 4.470 0.008 0.000 0.278 295 S C 1.249 176.023 174.600 0.290 0.000 1.333 295 S CA -0.620 57.718 58.200 0.230 0.000 1.048 295 S CB 0.540 63.882 63.200 0.237 0.000 0.900 295 S HN 0.560 nan 8.310 nan 0.000 0.505 296 L N 4.214 125.571 121.223 0.223 0.000 2.558 296 L HA 0.091 4.435 4.340 0.008 0.000 0.225 296 L C 1.730 178.699 176.870 0.166 0.000 1.128 296 L CA 0.203 55.168 54.840 0.209 0.000 0.868 296 L CB -0.225 41.932 42.059 0.164 0.000 1.006 296 L HN 0.665 nan 8.230 nan 0.000 0.454 297 M N -1.058 118.644 119.600 0.170 0.000 2.730 297 M HA 0.163 4.648 4.480 0.008 0.000 0.258 297 M C -0.180 176.132 176.300 0.021 0.000 1.279 297 M CA 0.700 56.088 55.300 0.146 0.000 1.183 297 M CB -0.062 32.707 32.600 0.283 0.000 1.291 297 M HN 0.110 nan 8.290 nan 0.000 0.518 298 N N 0.201 118.955 118.700 0.091 0.000 2.504 298 N HA 0.388 5.133 4.740 0.008 0.000 0.280 298 N C -1.241 174.324 175.510 0.092 0.000 1.052 298 N CA -0.191 52.892 53.050 0.056 0.000 0.887 298 N CB 2.744 41.302 38.487 0.119 0.000 1.323 298 N HN -0.210 nan 8.380 nan 0.000 0.509 299 V N 1.754 121.684 119.914 0.026 0.000 2.333 299 V HA 0.457 4.582 4.120 0.008 0.000 0.274 299 V C 0.142 176.289 176.094 0.087 0.000 1.028 299 V CA -0.566 61.734 62.300 -0.000 0.000 0.851 299 V CB 0.712 32.367 31.823 -0.279 0.000 1.000 299 V HN 0.773 nan 8.190 nan 0.000 0.456 300 T N 3.207 117.813 114.554 0.087 0.000 2.794 300 T HA 0.865 5.220 4.350 0.008 0.000 0.280 300 T C -0.736 173.778 174.700 -0.310 0.000 0.987 300 T CA -0.521 61.517 62.100 -0.104 0.000 0.993 300 T CB 1.333 70.204 68.868 0.005 0.000 0.939 300 T HN 0.624 nan 8.240 nan 0.000 0.449 301 F N 0.217 119.777 119.950 -0.650 0.000 2.741 301 F HA 0.782 5.313 4.527 0.007 0.000 0.313 301 F C -1.448 174.197 175.800 -0.259 0.000 1.153 301 F CA -1.380 56.297 58.000 -0.538 0.000 0.931 301 F CB 1.115 39.960 39.000 -0.258 0.000 1.335 301 F HN 0.793 nan 8.300 nan 0.000 0.460 302 N N 0.259 119.041 118.700 0.137 0.000 2.525 302 N HA 0.712 5.457 4.740 0.008 0.000 0.270 302 N C -2.011 173.577 175.510 0.130 0.000 1.321 302 N CA -0.834 52.279 53.050 0.104 0.000 0.797 302 N CB 1.997 40.574 38.487 0.151 0.000 1.529 302 N HN 0.661 nan 8.380 nan 0.000 0.491 303 L N 0.121 121.339 121.223 -0.007 0.000 2.569 303 L HA 0.505 4.849 4.340 0.008 0.000 0.247 303 L C 1.869 178.625 176.870 -0.190 0.000 1.135 303 L CA -0.573 54.143 54.840 -0.208 0.000 0.812 303 L CB 0.396 42.274 42.059 -0.301 0.000 1.431 303 L HN 0.609 nan 8.230 nan 0.000 0.499 304 R N -0.200 120.119 120.500 -0.301 0.000 2.235 304 R HA -0.001 4.343 4.340 0.008 0.000 0.213 304 R C -0.488 175.751 176.300 -0.101 0.000 1.059 304 R CA 0.689 56.683 56.100 -0.177 0.000 0.997 304 R CB -0.333 29.849 30.300 -0.197 0.000 0.884 304 R HN 0.816 nan 8.270 nan 0.000 0.462 305 N N -2.092 116.553 118.700 -0.091 0.000 2.732 305 N HA -0.005 4.740 4.740 0.008 0.000 0.259 305 N C -0.087 175.408 175.510 -0.025 0.000 1.402 305 N CA -0.724 52.300 53.050 -0.044 0.000 0.829 305 N CB 0.779 39.247 38.487 -0.033 0.000 1.495 305 N HN -0.323 nan 8.380 nan 0.000 0.511 306 E N 0.003 120.197 120.200 -0.010 0.000 2.152 306 E HA -0.155 4.199 4.350 0.008 0.000 0.192 306 E C 1.229 177.839 176.600 0.016 0.000 0.983 306 E CA 1.433 57.833 56.400 0.001 0.000 0.818 306 E CB -0.035 29.665 29.700 0.000 0.000 0.758 306 E HN 0.731 nan 8.360 nan 0.000 0.467 307 E N -0.069 120.144 120.200 0.020 0.000 2.058 307 E HA -0.198 4.157 4.350 0.008 0.000 0.194 307 E C 2.024 178.669 176.600 0.076 0.000 0.997 307 E CA 1.324 57.749 56.400 0.042 0.000 0.801 307 E CB -0.180 29.542 29.700 0.037 0.000 0.746 307 E HN 0.357 nan 8.360 nan 0.000 0.450 308 L N 0.844 122.109 121.223 0.070 0.000 2.093 308 L HA -0.168 4.177 4.340 0.008 0.000 0.208 308 L C 2.431 179.379 176.870 0.129 0.000 1.085 308 L CA 0.725 55.647 54.840 0.137 0.000 0.755 308 L CB -0.469 41.612 42.059 0.038 0.000 0.904 308 L HN 0.195 nan 8.230 nan 0.000 0.435 309 N N -0.301 118.429 118.700 0.050 0.000 2.061 309 N HA -0.219 4.525 4.740 0.008 0.000 0.193 309 N C 1.916 177.471 175.510 0.076 0.000 1.030 309 N CA 1.272 54.353 53.050 0.052 0.000 0.856 309 N CB -0.194 38.299 38.487 0.010 0.000 1.023 309 N HN 0.250 nan 8.380 nan 0.000 0.424 310 Q N 0.952 120.786 119.800 0.057 0.000 2.079 310 Q HA -0.040 4.305 4.340 0.008 0.000 0.200 310 Q C 2.045 178.079 176.000 0.058 0.000 0.974 310 Q CA 1.065 56.894 55.803 0.042 0.000 0.840 310 Q CB -0.396 28.364 28.738 0.035 0.000 0.898 310 Q HN 0.554 nan 8.270 nan 0.000 0.430 311 Q N -0.758 119.114 119.800 0.121 0.000 2.050 311 Q HA -0.153 4.191 4.340 0.008 0.000 0.202 311 Q C 1.884 177.932 176.000 0.081 0.000 0.980 311 Q CA 1.349 57.267 55.803 0.191 0.000 0.840 311 Q CB -0.264 28.699 28.738 0.374 0.000 0.898 311 Q HN 0.316 nan 8.270 nan 0.000 0.424 312 F N 1.084 120.859 119.950 -0.291 0.000 2.102 312 F HA -0.183 4.349 4.527 0.008 0.000 0.298 312 F C 1.744 177.332 175.800 -0.353 0.000 1.105 312 F CA 1.258 58.795 58.000 -0.771 0.000 1.239 312 F CB -0.149 38.421 39.000 -0.716 0.000 0.991 312 F HN -0.039 nan 8.300 nan 0.000 0.474 313 L N -0.168 120.896 121.223 -0.264 0.000 2.141 313 L HA -0.158 4.187 4.340 0.008 0.000 0.209 313 L C 2.769 179.496 176.870 -0.238 0.000 1.094 313 L CA 1.003 55.660 54.840 -0.304 0.000 0.763 313 L CB -1.099 40.900 42.059 -0.099 0.000 0.908 313 L HN 0.273 nan 8.230 nan 0.000 0.437 314 A N 0.210 122.949 122.820 -0.135 0.000 1.902 314 A HA -0.249 4.075 4.320 0.008 0.000 0.217 314 A C 2.304 179.846 177.584 -0.070 0.000 1.181 314 A CA 1.955 53.954 52.037 -0.063 0.000 0.623 314 A CB -0.368 18.631 19.000 -0.001 0.000 0.818 314 A HN 0.223 nan 8.150 nan 0.000 0.443 315 K N 0.272 120.608 120.400 -0.106 0.000 2.057 315 K HA 0.014 4.339 4.320 0.008 0.000 0.207 315 K C 1.986 178.511 176.600 -0.125 0.000 1.049 315 K CA 1.656 57.907 56.287 -0.060 0.000 0.931 315 K CB -0.600 31.912 32.500 0.020 0.000 0.714 315 K HN 0.315 nan 8.250 nan 0.000 0.440 316 A N 0.923 123.524 122.820 -0.366 0.000 1.883 316 A HA -0.221 4.104 4.320 0.008 0.000 0.217 316 A C 2.156 179.784 177.584 0.074 0.000 1.186 316 A CA 2.077 53.940 52.037 -0.290 0.000 0.624 316 A CB -0.624 17.970 19.000 -0.677 0.000 0.822 316 A HN 0.435 nan 8.150 nan 0.000 0.444 317 K N -0.299 120.097 120.400 -0.007 0.000 2.057 317 K HA -0.193 4.132 4.320 0.008 0.000 0.207 317 K C 2.080 178.728 176.600 0.080 0.000 1.049 317 K CA 1.598 57.921 56.287 0.060 0.000 0.931 317 K CB -0.184 32.325 32.500 0.014 0.000 0.714 317 K HN 0.614 nan 8.250 nan 0.000 0.440 318 E N -0.034 120.202 120.200 0.059 0.000 2.160 318 E HA -0.200 4.155 4.350 0.008 0.000 0.195 318 E C 1.214 177.875 176.600 0.102 0.000 0.991 318 E CA 0.988 57.428 56.400 0.067 0.000 0.810 318 E CB 0.230 29.965 29.700 0.058 0.000 0.742 318 E HN 0.323 nan 8.360 nan 0.000 0.466 319 Q N -0.957 118.948 119.800 0.174 0.000 2.320 319 Q HA 0.106 4.451 4.340 0.008 0.000 0.201 319 Q C 0.933 177.060 176.000 0.211 0.000 0.910 319 Q CA 0.753 56.699 55.803 0.239 0.000 0.946 319 Q CB 1.243 30.201 28.738 0.367 0.000 1.062 319 Q HN 0.476 nan 8.270 nan 0.000 0.503 320 G N 0.421 109.304 108.800 0.139 0.000 2.159 320 G HA2 -0.231 3.734 3.960 0.008 0.000 0.227 320 G HA3 -0.231 3.734 3.960 0.008 0.000 0.227 320 G C -0.239 174.652 174.900 -0.015 0.000 0.986 320 G CA -0.536 44.553 45.100 -0.018 0.000 0.651 320 G HN 0.247 nan 8.290 nan 0.000 0.523 321 F N 0.700 120.782 119.950 0.221 0.000 2.427 321 F HA 0.576 5.109 4.527 0.009 0.000 0.352 321 F C 0.748 176.639 175.800 0.152 0.000 1.100 321 F CA -0.564 57.594 58.000 0.263 0.000 1.191 321 F CB 1.661 40.750 39.000 0.147 0.000 1.128 321 F HN -0.028 nan 8.300 nan 0.000 0.533 322 V N 2.148 122.264 119.914 0.336 0.000 2.495 322 V HA 0.669 4.794 4.120 0.008 0.000 0.298 322 V C 0.491 176.728 176.094 0.239 0.000 1.031 322 V CA -0.298 62.126 62.300 0.206 0.000 0.871 322 V CB 1.041 32.937 31.823 0.122 0.000 0.988 322 V HN 0.987 nan 8.190 nan 0.000 0.432 323 G N 3.508 112.403 108.800 0.158 0.000 2.176 323 G HA2 -0.207 3.758 3.960 0.008 0.000 0.232 323 G HA3 -0.207 3.758 3.960 0.008 0.000 0.232 323 G C 0.544 175.510 174.900 0.111 0.000 0.986 323 G CA 0.283 45.469 45.100 0.143 0.000 0.643 323 G HN 0.619 nan 8.290 nan 0.000 0.522 324 L N 0.377 121.642 121.223 0.069 0.000 2.478 324 L HA 0.130 4.474 4.340 0.008 0.000 0.223 324 L C 1.036 177.868 176.870 -0.064 0.000 1.140 324 L CA -0.004 54.821 54.840 -0.025 0.000 0.842 324 L CB -0.377 41.624 42.059 -0.097 0.000 0.953 324 L HN 0.162 nan 8.230 nan 0.000 0.452 325 N N 1.394 120.074 118.700 -0.034 0.000 2.454 325 N HA 0.065 4.809 4.740 0.008 0.000 0.260 325 N C 0.536 176.021 175.510 -0.042 0.000 1.218 325 N CA 0.337 53.358 53.050 -0.048 0.000 0.904 325 N CB 0.661 39.131 38.487 -0.029 0.000 1.065 325 N HN 0.066 nan 8.380 nan 0.000 0.462 326 G N 0.643 109.405 108.800 -0.064 0.000 2.664 326 G HA2 -0.075 3.890 3.960 0.008 0.000 0.242 326 G HA3 -0.075 3.890 3.960 0.008 0.000 0.242 326 G C 0.071 174.985 174.900 0.023 0.000 1.225 326 G CA -0.267 44.819 45.100 -0.023 0.000 0.849 326 G HN 0.665 nan 8.290 nan 0.000 0.581 327 H N 1.101 120.149 119.070 -0.037 0.000 2.972 327 H HA -0.037 4.524 4.556 0.008 0.000 0.343 327 H C 2.028 177.327 175.328 -0.048 0.000 1.054 327 H CA 0.190 56.218 56.048 -0.034 0.000 1.412 327 H CB 0.779 30.507 29.762 -0.058 0.000 1.385 327 H HN 0.644 nan 8.280 nan 0.000 0.600 328 R N 2.212 122.448 120.500 -0.439 0.000 2.139 328 R HA -0.149 4.196 4.340 0.008 0.000 0.243 328 R C 1.695 177.962 176.300 -0.055 0.000 1.145 328 R CA 1.653 57.619 56.100 -0.223 0.000 0.976 328 R CB -0.912 29.234 30.300 -0.257 0.000 0.866 328 R HN 0.554 nan 8.270 nan 0.000 0.449 329 S N 0.661 116.434 115.700 0.122 0.000 2.481 329 S HA -0.046 4.429 4.470 0.008 0.000 0.231 329 S C 1.973 176.613 174.600 0.068 0.000 0.996 329 S CA 0.785 59.073 58.200 0.147 0.000 0.942 329 S CB -0.058 63.280 63.200 0.230 0.000 0.768 329 S HN 0.390 nan 8.310 nan 0.000 0.520 330 V N -3.408 116.530 119.914 0.039 0.000 3.497 330 V HA 0.650 4.775 4.120 0.008 0.000 0.272 330 V C 1.216 177.299 176.094 -0.020 0.000 1.474 330 V CA 0.063 62.345 62.300 -0.031 0.000 1.025 330 V CB -0.752 30.981 31.823 -0.150 0.000 0.820 330 V HN 0.846 nan 8.190 nan 0.000 0.437 331 G N 0.441 109.238 108.800 -0.004 0.000 2.645 331 G HA2 0.268 4.233 3.960 0.008 0.000 0.239 331 G HA3 0.268 4.233 3.960 0.008 0.000 0.239 331 G C 0.942 175.850 174.900 0.013 0.000 1.331 331 G CA 0.176 45.272 45.100 -0.007 0.000 0.890 331 G HN 2.291 nan 8.290 nan 0.000 0.572 332 G N -1.821 106.980 108.800 0.002 0.000 2.582 332 G HA2 0.052 4.017 3.960 0.008 0.000 0.288 332 G HA3 0.052 4.017 3.960 0.008 0.000 0.288 332 G C 0.582 175.383 174.900 -0.165 0.000 1.247 332 G CA 1.268 46.345 45.100 -0.038 0.000 0.972 332 G HN 2.326 nan 8.290 nan 0.000 0.557 333 C N -0.577 118.487 119.300 -0.394 0.000 2.614 333 C HA 0.916 5.380 4.460 0.008 0.000 0.320 333 C C 0.378 175.039 174.990 -0.549 0.000 1.200 333 C CA -0.507 58.142 59.018 -0.615 0.000 1.700 333 C CB 1.755 28.706 27.740 -1.315 0.000 2.275 333 C HN 0.983 nan 8.230 nan 0.000 0.492 334 R N 1.216 121.526 120.500 -0.317 0.000 2.510 334 R HA 0.602 4.947 4.340 0.008 0.000 0.294 334 R C -1.121 175.137 176.300 -0.071 0.000 1.056 334 R CA -0.082 55.932 56.100 -0.143 0.000 0.918 334 R CB 1.039 31.320 30.300 -0.032 0.000 1.187 334 R HN 0.944 nan 8.270 nan 0.000 0.437 335 A N 3.221 126.029 122.820 -0.019 0.000 2.294 335 A HA 0.410 4.735 4.320 0.008 0.000 0.316 335 A C -0.564 177.057 177.584 0.061 0.000 1.359 335 A CA -0.418 51.605 52.037 -0.023 0.000 0.956 335 A CB 0.925 19.842 19.000 -0.138 0.000 1.155 335 A HN 0.653 nan 8.150 nan 0.000 0.544 336 S N 2.134 117.891 115.700 0.094 0.000 2.465 336 S HA 0.442 4.917 4.470 0.008 0.000 0.279 336 S C 0.455 174.952 174.600 -0.172 0.000 1.201 336 S CA -0.321 57.752 58.200 -0.212 0.000 1.053 336 S CB 0.187 63.157 63.200 -0.382 0.000 0.953 336 S HN 0.758 nan 8.310 nan 0.000 0.488 337 I N -0.011 120.399 120.570 -0.267 0.000 3.061 337 I HA 0.405 4.580 4.170 0.008 0.000 0.341 337 I C -0.584 175.516 176.117 -0.028 0.000 1.457 337 I CA -0.859 60.398 61.300 -0.072 0.000 0.921 337 I CB -0.283 37.754 38.000 0.062 0.000 1.845 337 I HN 0.443 nan 8.210 nan 0.000 0.535 338 Y N 0.762 121.108 120.300 0.076 0.000 2.379 338 Y HA 0.020 4.575 4.550 0.008 0.000 0.354 338 Y C 1.780 177.721 175.900 0.069 0.000 1.269 338 Y CA -0.255 57.884 58.100 0.064 0.000 1.532 338 Y CB 0.108 38.591 38.460 0.038 0.000 1.371 338 Y HN 0.271 nan 8.280 nan 0.000 0.666 339 N N 0.782 119.648 118.700 0.277 0.000 2.069 339 N HA -0.251 4.494 4.740 0.008 0.000 0.196 339 N C 1.500 177.181 175.510 0.285 0.000 1.024 339 N CA 1.829 55.038 53.050 0.265 0.000 0.869 339 N CB -0.602 38.064 38.487 0.297 0.000 1.035 339 N HN 0.713 nan 8.380 nan 0.000 0.434 340 A N 0.236 123.130 122.820 0.124 0.000 2.251 340 A HA 0.178 4.502 4.320 0.008 0.000 0.209 340 A C 0.547 178.112 177.584 -0.032 0.000 1.187 340 A CA -0.173 51.825 52.037 -0.065 0.000 0.823 340 A CB 0.162 18.971 19.000 -0.318 0.000 0.846 340 A HN 0.026 nan 8.150 nan 0.000 0.486 341 V N 3.513 123.431 119.914 0.006 0.000 2.485 341 V HA 0.140 4.265 4.120 0.008 0.000 0.287 341 V C -1.936 174.146 176.094 -0.020 0.000 1.022 341 V CA -1.160 61.091 62.300 -0.082 0.000 1.067 341 V CB 0.528 32.254 31.823 -0.161 0.000 0.967 341 V HN 0.356 nan 8.190 nan 0.000 0.479 342 P HA 0.237 nan 4.420 nan 0.000 0.276 342 P C 1.060 178.389 177.300 0.048 0.000 1.244 342 P CA -0.437 62.691 63.100 0.047 0.000 0.801 342 P CB 1.497 33.227 31.700 0.050 0.000 1.006 343 I N 0.801 121.413 120.570 0.069 0.000 2.264 343 I HA -0.255 3.920 4.170 0.008 0.000 0.248 343 I C 1.228 177.385 176.117 0.066 0.000 1.111 343 I CA 1.802 63.142 61.300 0.066 0.000 1.382 343 I CB -0.193 37.843 38.000 0.060 0.000 1.060 343 I HN 0.163 nan 8.210 nan 0.000 0.418 344 D N 1.107 121.550 120.400 0.073 0.000 2.218 344 D HA -0.140 4.505 4.640 0.008 0.000 0.204 344 D C 2.200 178.549 176.300 0.081 0.000 0.976 344 D CA 1.311 55.360 54.000 0.082 0.000 0.853 344 D CB -0.099 40.763 40.800 0.104 0.000 0.939 344 D HN 0.544 nan 8.370 nan 0.000 0.481 345 A N 0.031 122.911 122.820 0.100 0.000 1.930 345 A HA -0.147 4.178 4.320 0.008 0.000 0.217 345 A C 2.472 180.183 177.584 0.212 0.000 1.175 345 A CA 0.986 53.082 52.037 0.098 0.000 0.627 345 A CB -0.736 18.271 19.000 0.012 0.000 0.815 345 A HN 0.341 nan 8.150 nan 0.000 0.443 346 C N -0.592 118.833 119.300 0.207 0.000 2.446 346 C HA -0.031 4.434 4.460 0.008 0.000 0.277 346 C C 2.525 177.564 174.990 0.082 0.000 1.275 346 C CA 0.774 59.925 59.018 0.222 0.000 1.727 346 C CB -1.332 26.493 27.740 0.142 0.000 2.010 346 C HN 0.624 nan 8.230 nan 0.000 0.486 347 I N 1.700 122.296 120.570 0.045 0.000 2.208 347 I HA -0.246 3.929 4.170 0.008 0.000 0.245 347 I C 2.786 178.895 176.117 -0.014 0.000 1.097 347 I CA 1.737 63.044 61.300 0.011 0.000 1.363 347 I CB -0.587 37.425 38.000 0.020 0.000 1.051 347 I HN 0.290 nan 8.210 nan 0.000 0.413 348 A N 0.630 123.413 122.820 -0.061 0.000 1.902 348 A HA -0.218 4.106 4.320 0.008 0.000 0.217 348 A C 2.252 179.849 177.584 0.022 0.000 1.181 348 A CA 1.548 53.507 52.037 -0.131 0.000 0.623 348 A CB -0.794 17.774 19.000 -0.719 0.000 0.818 348 A HN 0.387 nan 8.150 nan 0.000 0.443 349 L N 0.157 121.414 121.223 0.057 0.000 2.046 349 L HA -0.149 4.196 4.340 0.008 0.000 0.208 349 L C 2.468 179.218 176.870 -0.200 0.000 1.077 349 L CA 2.524 57.252 54.840 -0.187 0.000 0.747 349 L CB -0.690 41.231 42.059 -0.230 0.000 0.896 349 L HN 0.516 nan 8.230 nan 0.000 0.432 350 R N -0.648 119.774 120.500 -0.131 0.000 2.096 350 R HA -0.192 4.152 4.340 0.008 0.000 0.240 350 R C 2.026 178.281 176.300 -0.076 0.000 1.139 350 R CA 1.826 57.847 56.100 -0.131 0.000 0.952 350 R CB -0.273 29.974 30.300 -0.089 0.000 0.854 350 R HN 0.412 nan 8.270 nan 0.000 0.436 351 E N 0.775 120.955 120.200 -0.034 0.000 2.150 351 E HA -0.191 4.164 4.350 0.008 0.000 0.193 351 E C 1.991 178.610 176.600 0.031 0.000 0.985 351 E CA 0.861 57.264 56.400 0.006 0.000 0.814 351 E CB -0.339 29.375 29.700 0.024 0.000 0.752 351 E HN 0.332 nan 8.360 nan 0.000 0.466 352 L N 0.360 121.589 121.223 0.010 0.000 2.017 352 L HA -0.125 4.220 4.340 0.008 0.000 0.208 352 L C 2.317 179.275 176.870 0.146 0.000 1.073 352 L CA 1.596 56.456 54.840 0.033 0.000 0.745 352 L CB -0.353 41.593 42.059 -0.187 0.000 0.894 352 L HN 0.046 nan 8.230 nan 0.000 0.432 353 M N -0.999 118.650 119.600 0.082 0.000 2.117 353 M HA -0.224 4.261 4.480 0.008 0.000 0.262 353 M C 2.222 178.656 176.300 0.224 0.000 1.065 353 M CA 1.904 57.285 55.300 0.135 0.000 1.114 353 M CB -0.384 32.003 32.600 -0.355 0.000 1.361 353 M HN 0.291 nan 8.290 nan 0.000 0.408 354 I N -0.345 120.277 120.570 0.088 0.000 2.252 354 I HA -0.299 3.876 4.170 0.008 0.000 0.245 354 I C 2.675 178.820 176.117 0.046 0.000 1.102 354 I CA 1.371 62.704 61.300 0.054 0.000 1.385 354 I CB -0.549 37.458 38.000 0.012 0.000 1.064 354 I HN 0.441 nan 8.210 nan 0.000 0.414 355 Q N 0.855 120.705 119.800 0.083 0.000 2.084 355 Q HA -0.265 4.080 4.340 0.008 0.000 0.202 355 Q C 2.312 178.363 176.000 0.086 0.000 0.978 355 Q CA 1.857 57.703 55.803 0.071 0.000 0.844 355 Q CB -0.200 28.593 28.738 0.092 0.000 0.898 355 Q HN 0.450 nan 8.270 nan 0.000 0.426 356 F N 1.480 121.477 119.950 0.078 0.000 2.134 356 F HA -0.170 4.361 4.527 0.006 0.000 0.299 356 F C 2.364 178.137 175.800 -0.044 0.000 1.097 356 F CA 1.947 60.026 58.000 0.132 0.000 1.264 356 F CB -0.096 39.134 39.000 0.382 0.000 1.001 356 F HN -0.005 nan 8.300 nan 0.000 0.479 357 K N 0.413 120.713 120.400 -0.166 0.000 2.057 357 K HA -0.200 4.124 4.320 0.008 0.000 0.206 357 K C 1.899 178.180 176.600 -0.531 0.000 1.050 357 K CA 1.899 57.653 56.287 -0.888 0.000 0.935 357 K CB -0.285 31.624 32.500 -0.984 0.000 0.715 357 K HN 0.367 nan 8.250 nan 0.000 0.439 358 E N 0.109 120.141 120.200 -0.279 0.000 2.204 358 E HA -0.131 4.223 4.350 0.008 0.000 0.195 358 E C 1.173 177.666 176.600 -0.178 0.000 0.990 358 E CA 0.852 57.138 56.400 -0.190 0.000 0.821 358 E CB 0.045 29.682 29.700 -0.105 0.000 0.750 358 E HN 0.342 nan 8.360 nan 0.000 0.477 359 N N 0.024 118.598 118.700 -0.209 0.000 2.336 359 N HA 0.098 4.843 4.740 0.008 0.000 0.189 359 N C -0.024 175.342 175.510 -0.239 0.000 1.113 359 N CA 0.176 53.114 53.050 -0.187 0.000 0.858 359 N CB 0.405 38.796 38.487 -0.160 0.000 0.970 359 N HN 0.054 nan 8.380 nan 0.000 0.471 360 A N 0.000 122.640 122.820 -0.300 0.000 2.254 360 A HA 0.000 4.325 4.320 0.008 0.000 0.244 360 A CA 0.000 51.907 52.037 -0.216 0.000 0.836 360 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486