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 3iyl_1_U DATA FIRST_RESID 2 DATA SEQUENCE AQRQFFGLTY NFYGQPAPLF DLNDLQELAG CYARPWTSRF SHLAISTGSL DATA SEQUENCE PVWSARYPSV ASRNIVVNTL LGAHLNPFAG GQITSHQGIT WRDPVLSSLA DATA SEQUENCE PVPAIQPPPV WAVAENVLLD SNNYPTYVLN LSSMWPINQD VHIMTMWALS DATA SEQUENCE DQGPIYHLEV PVDPMPAATT AALMAYTGVP IAHLAQTAYR FAGQLPQSPD DATA SEQUENCE STMVSTIRWL SAIWFGSLTG RLNRSRTCNG FYFEFAKPAL NPDQAVLKWN DATA SEQUENCE DGARAAPPAA AQSSYIRCIS PHWQHQIVEV AGALMSQSVT AVTGLPALID DATA SEQUENCE EATLPAWSQG VANLTGNGQG VVPCLDYNPV PMAAARHLQW RQDGLITAAQ DATA SEQUENCE EAQLNNDYTA YALTIERHLT AMLVANPIAA GRMPIQPFNA ADFGQAGQTA DATA SEQUENCE AAVALAQAMF V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.558 177.584 -0.044 0.000 1.274 2 A CA 0.000 51.940 52.037 -0.162 0.000 0.836 2 A CB 0.000 18.833 19.000 -0.279 0.000 0.831 3 Q N 0.261 120.066 119.800 0.009 0.000 2.476 3 Q HA 0.458 4.798 4.340 0.000 0.000 0.236 3 Q C -1.561 174.604 176.000 0.276 0.000 0.844 3 Q CA 0.068 55.978 55.803 0.178 0.000 0.972 3 Q CB 0.888 29.806 28.738 0.301 0.000 1.498 3 Q HN 0.767 nan 8.270 nan 0.000 0.454 4 R N 2.605 123.209 120.500 0.174 0.000 2.983 4 R HA 0.632 4.972 4.340 0.000 0.000 0.300 4 R C -0.791 175.586 176.300 0.129 0.000 1.367 4 R CA -0.763 55.439 56.100 0.171 0.000 1.564 4 R CB 0.758 31.091 30.300 0.055 0.000 1.314 4 R HN 0.398 nan 8.270 nan 0.000 0.622 5 Q N 2.097 121.978 119.800 0.135 0.000 2.676 5 Q HA 0.250 4.590 4.340 0.000 0.000 0.223 5 Q C -2.051 173.893 176.000 -0.093 0.000 0.807 5 Q CA -0.525 55.235 55.803 -0.073 0.000 1.097 5 Q CB 0.931 29.687 28.738 0.029 0.000 1.602 5 Q HN 0.554 nan 8.270 nan 0.000 0.514 6 F N 1.518 121.200 119.950 -0.446 0.000 2.578 6 F HA 0.905 5.432 4.527 0.000 0.000 0.311 6 F C -1.688 173.688 175.800 -0.706 0.000 1.094 6 F CA -1.060 56.698 58.000 -0.404 0.000 0.923 6 F CB 1.356 40.149 39.000 -0.344 0.000 1.230 6 F HN 0.203 nan 8.300 nan 0.000 0.450 7 F N 2.376 122.384 119.950 0.097 0.000 2.427 7 F HA 0.758 5.285 4.527 0.000 0.000 0.348 7 F C 0.512 176.345 175.800 0.056 0.000 1.125 7 F CA -1.035 56.972 58.000 0.011 0.000 0.989 7 F CB 1.883 40.869 39.000 -0.024 0.000 1.165 7 F HN 0.880 nan 8.300 nan 0.000 0.442 8 G N 2.995 111.907 108.800 0.187 0.000 2.537 8 G HA2 0.717 4.677 3.960 0.000 0.000 0.323 8 G HA3 0.717 4.677 3.960 0.000 0.000 0.323 8 G C -2.002 172.967 174.900 0.114 0.000 1.207 8 G CA -0.758 44.409 45.100 0.112 0.000 0.976 8 G HN 0.567 nan 8.290 nan 0.000 0.487 9 L N 0.970 122.254 121.223 0.102 0.000 2.470 9 L HA 0.490 4.830 4.340 0.000 0.000 0.268 9 L C -0.054 176.903 176.870 0.144 0.000 0.964 9 L CA -0.385 54.528 54.840 0.121 0.000 0.839 9 L CB 1.553 43.688 42.059 0.127 0.000 1.276 9 L HN 0.614 nan 8.230 nan 0.000 0.403 10 T N 3.232 117.861 114.554 0.125 0.000 2.813 10 T HA 0.249 4.599 4.350 0.000 0.000 0.297 10 T C 0.299 175.121 174.700 0.204 0.000 1.036 10 T CA 0.071 62.252 62.100 0.136 0.000 1.044 10 T CB 0.444 69.369 68.868 0.095 0.000 0.993 10 T HN 0.397 nan 8.240 nan 0.000 0.535 11 Y N 0.894 121.200 120.300 0.010 0.000 2.394 11 Y HA 0.020 4.570 4.550 0.000 0.000 0.351 11 Y C 1.423 177.138 175.900 -0.307 0.000 1.272 11 Y CA -0.466 57.598 58.100 -0.060 0.000 1.508 11 Y CB 0.493 38.990 38.460 0.062 0.000 1.369 11 Y HN 0.587 nan 8.280 nan 0.000 0.639 12 N N 1.383 119.726 118.700 -0.595 0.000 2.424 12 N HA 0.203 4.943 4.740 0.000 0.000 0.271 12 N C -1.341 173.805 175.510 -0.606 0.000 0.985 12 N CA -0.515 51.956 53.050 -0.966 0.000 0.921 12 N CB 0.421 37.657 38.487 -2.086 0.000 1.149 12 N HN 0.461 nan 8.380 nan 0.000 0.492 13 F N 4.119 123.835 119.950 -0.389 0.000 2.670 13 F HA 0.024 4.551 4.527 0.000 0.000 0.345 13 F C 0.118 175.801 175.800 -0.195 0.000 1.303 13 F CA -0.874 57.015 58.000 -0.185 0.000 1.172 13 F CB -0.435 38.527 39.000 -0.064 0.000 1.602 13 F HN 0.463 nan 8.300 nan 0.000 0.679 14 Y N 1.399 121.706 120.300 0.012 0.000 2.787 14 Y HA -0.113 4.437 4.550 0.000 0.000 0.400 14 Y C 1.563 177.473 175.900 0.017 0.000 1.388 14 Y CA 0.544 58.619 58.100 -0.040 0.000 1.814 14 Y CB -0.913 37.532 38.460 -0.025 0.000 1.241 14 Y HN 0.754 nan 8.280 nan 0.000 0.483 15 G N 2.689 111.569 108.800 0.134 0.000 2.467 15 G HA2 -0.293 3.667 3.960 0.000 0.000 0.302 15 G HA3 -0.293 3.667 3.960 0.000 0.000 0.302 15 G C 0.017 174.977 174.900 0.100 0.000 0.930 15 G CA 0.628 45.790 45.100 0.105 0.000 1.008 15 G HN 0.596 nan 8.290 nan 0.000 0.512 16 Q N -1.526 118.349 119.800 0.125 0.000 2.484 16 Q HA 0.619 4.959 4.340 0.000 0.000 0.285 16 Q C -1.577 174.498 176.000 0.125 0.000 1.097 16 Q CA -1.483 54.380 55.803 0.100 0.000 0.802 16 Q CB 1.999 30.787 28.738 0.083 0.000 1.444 16 Q HN 0.103 nan 8.270 nan 0.000 0.429 17 P HA 0.069 nan 4.420 nan 0.000 0.197 17 P C -0.921 176.418 177.300 0.066 0.000 1.043 17 P CA 0.587 63.731 63.100 0.073 0.000 0.815 17 P CB -0.146 31.565 31.700 0.018 0.000 0.666 18 A N 0.206 122.969 122.820 -0.094 0.000 2.292 18 A HA 0.364 4.684 4.320 0.000 0.000 0.265 18 A C -2.087 174.924 177.584 -0.955 0.000 1.133 18 A CA -1.038 50.837 52.037 -0.271 0.000 0.807 18 A CB -1.460 17.505 19.000 -0.060 0.000 1.102 18 A HN 0.209 nan 8.150 nan 0.000 0.502 19 P HA 0.087 nan 4.420 nan 0.000 0.266 19 P C -0.462 176.619 177.300 -0.365 0.000 1.215 19 P CA 0.270 62.740 63.100 -1.051 0.000 0.763 19 P CB 0.217 31.739 31.700 -0.298 0.000 0.806 20 L N 5.410 126.508 121.223 -0.207 0.000 2.983 20 L HA 0.064 4.404 4.340 0.000 0.000 0.244 20 L C 0.403 177.354 176.870 0.134 0.000 1.465 20 L CA 0.276 55.107 54.840 -0.016 0.000 1.147 20 L CB -1.697 40.416 42.059 0.090 0.000 1.442 20 L HN 0.398 nan 8.230 nan 0.000 0.452 21 F N -1.968 117.959 119.950 -0.039 0.000 2.596 21 F HA 0.558 5.085 4.527 0.000 0.000 0.311 21 F C -0.706 175.097 175.800 0.005 0.000 1.116 21 F CA -1.530 56.472 58.000 0.003 0.000 0.957 21 F CB 0.944 39.938 39.000 -0.010 0.000 1.250 21 F HN -0.160 nan 8.300 nan 0.000 0.444 22 D N 2.796 123.189 120.400 -0.012 0.000 2.329 22 D HA 0.151 4.791 4.640 0.000 0.000 0.246 22 D C 0.853 177.151 176.300 -0.003 0.000 1.111 22 D CA -0.336 53.600 54.000 -0.106 0.000 0.941 22 D CB 1.657 42.445 40.800 -0.020 0.000 1.169 22 D HN 0.780 nan 8.370 nan 0.000 0.441 23 L N 3.142 124.325 121.223 -0.066 0.000 2.141 23 L HA -0.019 4.321 4.340 0.000 0.000 0.209 23 L C 1.417 178.335 176.870 0.080 0.000 1.094 23 L CA 1.736 56.594 54.840 0.030 0.000 0.763 23 L CB -0.853 41.188 42.059 -0.029 0.000 0.908 23 L HN 0.562 nan 8.230 nan 0.000 0.437 24 N N -1.123 117.611 118.700 0.056 0.000 2.453 24 N HA -0.177 4.563 4.740 0.000 0.000 0.183 24 N C 0.871 176.460 175.510 0.131 0.000 1.041 24 N CA 0.882 53.972 53.050 0.067 0.000 0.900 24 N CB 0.108 38.617 38.487 0.037 0.000 0.961 24 N HN 0.470 nan 8.380 nan 0.000 0.443 25 D N 0.609 121.126 120.400 0.194 0.000 2.149 25 D HA -0.071 4.569 4.640 0.000 0.000 0.206 25 D C 1.882 178.280 176.300 0.163 0.000 0.967 25 D CA 0.226 54.379 54.000 0.254 0.000 0.848 25 D CB -0.337 40.678 40.800 0.358 0.000 0.998 25 D HN 0.177 nan 8.370 nan 0.000 0.474 26 L N 0.360 121.711 121.223 0.213 0.000 2.129 26 L HA -0.197 4.143 4.340 0.000 0.000 0.212 26 L C 0.928 177.816 176.870 0.030 0.000 1.087 26 L CA 1.421 56.324 54.840 0.106 0.000 0.757 26 L CB -0.020 42.164 42.059 0.208 0.000 0.896 26 L HN 0.032 nan 8.230 nan 0.000 0.434 27 Q N -1.092 118.738 119.800 0.050 0.000 2.237 27 Q HA -0.018 4.322 4.340 0.000 0.000 0.252 27 Q C 0.300 176.311 176.000 0.017 0.000 0.877 27 Q CA -0.102 55.714 55.803 0.021 0.000 1.011 27 Q CB 0.597 29.346 28.738 0.019 0.000 1.118 27 Q HN 0.221 nan 8.270 nan 0.000 0.458 28 E N -0.340 119.866 120.200 0.010 0.000 2.633 28 E HA 0.156 4.506 4.350 0.000 0.000 0.222 28 E C 0.483 177.022 176.600 -0.100 0.000 0.899 28 E CA 0.356 56.743 56.400 -0.022 0.000 1.292 28 E CB 0.678 30.405 29.700 0.044 0.000 1.257 28 E HN 0.300 nan 8.360 nan 0.000 0.626 29 L N -1.576 119.604 121.223 -0.072 0.000 2.463 29 L HA 0.496 4.836 4.340 0.000 0.000 0.208 29 L C 1.604 178.448 176.870 -0.043 0.000 1.082 29 L CA 0.639 55.442 54.840 -0.061 0.000 0.997 29 L CB -0.041 41.974 42.059 -0.073 0.000 1.953 29 L HN 0.013 nan 8.230 nan 0.000 0.499 30 A N 0.741 123.509 122.820 -0.087 0.000 2.307 30 A HA 0.491 4.811 4.320 0.000 0.000 0.218 30 A C 1.079 178.600 177.584 -0.105 0.000 1.228 30 A CA 0.555 52.506 52.037 -0.144 0.000 0.857 30 A CB -0.645 18.207 19.000 -0.247 0.000 0.897 30 A HN 0.310 nan 8.150 nan 0.000 0.495 31 G N -2.398 106.376 108.800 -0.043 0.000 2.509 31 G HA2 0.336 4.296 3.960 0.000 0.000 0.269 31 G HA3 0.336 4.296 3.960 0.000 0.000 0.269 31 G C 0.918 175.841 174.900 0.038 0.000 1.416 31 G CA 0.353 45.455 45.100 0.004 0.000 1.052 31 G HN 1.079 nan 8.290 nan 0.000 0.542 32 C N -3.934 115.388 119.300 0.037 0.000 4.663 32 C HA -0.248 4.212 4.460 0.000 0.000 0.272 32 C C 1.329 176.399 174.990 0.135 0.000 1.566 32 C CA 0.480 59.515 59.018 0.029 0.000 1.735 32 C CB -2.786 24.970 27.740 0.026 0.000 1.857 32 C HN 1.411 nan 8.230 nan 0.000 0.674 33 Y N -1.741 118.528 120.300 -0.052 0.000 4.543 33 Y HA -0.293 4.257 4.550 0.000 0.000 0.303 33 Y C 1.519 177.396 175.900 -0.039 0.000 1.054 33 Y CA 1.643 59.713 58.100 -0.050 0.000 1.902 33 Y CB -1.886 36.555 38.460 -0.031 0.000 1.052 33 Y HN 1.399 nan 8.280 nan 0.000 0.448 34 A N 1.992 124.883 122.820 0.118 0.000 2.448 34 A HA 0.394 4.714 4.320 0.000 0.000 0.239 34 A C 0.743 178.330 177.584 0.005 0.000 1.080 34 A CA 0.190 52.264 52.037 0.062 0.000 0.779 34 A CB 0.085 19.121 19.000 0.060 0.000 1.026 34 A HN 0.309 nan 8.150 nan 0.000 0.499 35 R N 2.428 122.933 120.500 0.009 0.000 2.402 35 R HA 0.143 4.483 4.340 0.000 0.000 0.331 35 R C -2.192 174.071 176.300 -0.062 0.000 1.040 35 R CA -0.846 55.225 56.100 -0.047 0.000 0.980 35 R CB -0.076 30.264 30.300 0.067 0.000 0.967 35 R HN 0.521 nan 8.270 nan 0.000 0.440 36 P HA -0.174 nan 4.420 nan 0.000 0.234 36 P C 0.186 177.485 177.300 -0.002 0.000 1.162 36 P CA 0.717 63.730 63.100 -0.145 0.000 0.759 36 P CB 0.124 31.657 31.700 -0.278 0.000 0.813 37 W N 1.588 122.940 121.300 0.086 0.000 1.428 37 W HA -0.090 4.570 4.660 0.000 0.000 0.268 37 W C 1.394 177.953 176.519 0.067 0.000 0.795 37 W CA 0.511 57.889 57.345 0.054 0.000 0.926 37 W CB -1.673 27.802 29.460 0.025 0.000 1.034 37 W HN -0.260 nan 8.180 nan 0.000 0.533 38 T N 0.885 115.656 114.554 0.362 0.000 4.612 38 T HA -0.024 4.326 4.350 0.000 0.000 0.226 38 T C 0.809 175.701 174.700 0.319 0.000 0.789 38 T CA 0.653 62.919 62.100 0.276 0.000 0.896 38 T CB -0.320 68.574 68.868 0.043 0.000 1.419 38 T HN 0.189 nan 8.240 nan 0.000 0.898 39 S N 0.794 116.646 115.700 0.253 0.000 2.554 39 S HA 0.085 4.555 4.470 0.000 0.000 0.227 39 S C 2.019 176.517 174.600 -0.169 0.000 1.050 39 S CA -0.441 57.813 58.200 0.090 0.000 0.927 39 S CB 0.109 63.360 63.200 0.086 0.000 0.859 39 S HN 0.531 nan 8.310 nan 0.000 0.494 40 R N -0.016 120.385 120.500 -0.165 0.000 2.196 40 R HA -0.193 4.147 4.340 0.000 0.000 0.259 40 R C 1.527 177.445 176.300 -0.636 0.000 1.154 40 R CA 2.219 58.050 56.100 -0.447 0.000 0.976 40 R CB -0.648 29.365 30.300 -0.477 0.000 0.888 40 R HN 0.442 nan 8.270 nan 0.000 0.453 41 F N 1.234 120.822 119.950 -0.603 0.000 2.558 41 F HA -0.040 4.487 4.527 0.000 0.000 0.298 41 F C 1.843 177.497 175.800 -0.243 0.000 1.119 41 F CA 1.034 58.796 58.000 -0.396 0.000 1.451 41 F CB 0.122 38.969 39.000 -0.254 0.000 1.091 41 F HN -0.027 nan 8.300 nan 0.000 0.563 42 S N -1.486 114.134 115.700 -0.133 0.000 3.009 42 S HA -0.039 4.431 4.470 0.000 0.000 0.243 42 S C 0.292 174.986 174.600 0.157 0.000 1.012 42 S CA 0.187 58.401 58.200 0.024 0.000 1.113 42 S CB -1.407 61.847 63.200 0.089 0.000 0.827 42 S HN 0.623 nan 8.310 nan 0.000 0.495 43 H N -0.225 118.802 119.070 -0.071 0.000 2.885 43 H HA 0.456 5.012 4.556 0.000 0.000 0.254 43 H C -0.552 174.709 175.328 -0.111 0.000 1.185 43 H CA -0.698 55.296 56.048 -0.090 0.000 1.029 43 H CB 0.441 30.128 29.762 -0.126 0.000 1.743 43 H HN 0.304 nan 8.280 nan 0.000 0.632 44 L N 0.744 121.940 121.223 -0.044 0.000 2.370 44 L HA 0.812 5.152 4.340 0.000 0.000 0.266 44 L C -0.201 176.696 176.870 0.045 0.000 1.002 44 L CA -1.057 53.735 54.840 -0.079 0.000 0.818 44 L CB 2.040 43.889 42.059 -0.349 0.000 1.325 44 L HN 0.104 nan 8.230 nan 0.000 0.418 45 A N 1.196 124.068 122.820 0.086 0.000 2.468 45 A HA 0.560 4.880 4.320 0.000 0.000 0.270 45 A C 0.720 178.446 177.584 0.237 0.000 1.217 45 A CA -0.582 51.548 52.037 0.155 0.000 0.908 45 A CB 0.759 19.839 19.000 0.134 0.000 1.423 45 A HN 0.832 nan 8.150 nan 0.000 0.459 46 I N -0.499 120.253 120.570 0.303 0.000 2.530 46 I HA -0.157 4.013 4.170 0.000 0.000 0.257 46 I C 0.998 177.180 176.117 0.108 0.000 1.179 46 I CA 1.938 63.383 61.300 0.242 0.000 1.440 46 I CB -0.039 38.064 38.000 0.172 0.000 1.087 46 I HN 0.813 nan 8.210 nan 0.000 0.440 47 S N -2.941 112.831 115.700 0.120 0.000 3.287 47 S HA 0.260 4.730 4.470 0.000 0.000 0.324 47 S C 0.489 175.149 174.600 0.101 0.000 1.205 47 S CA -0.012 58.246 58.200 0.098 0.000 1.020 47 S CB 1.463 64.722 63.200 0.097 0.000 1.398 47 S HN -0.032 nan 8.310 nan 0.000 0.679 48 T N 0.558 115.179 114.554 0.111 0.000 3.039 48 T HA 0.279 4.629 4.350 0.000 0.000 0.250 48 T C 1.680 176.544 174.700 0.273 0.000 1.052 48 T CA 0.716 62.887 62.100 0.119 0.000 1.125 48 T CB -0.753 68.127 68.868 0.021 0.000 0.908 48 T HN 0.860 nan 8.240 nan 0.000 0.473 49 G N 0.706 109.670 108.800 0.274 0.000 2.708 49 G HA2 -0.051 3.909 3.960 0.000 0.000 0.210 49 G HA3 -0.051 3.909 3.960 0.000 0.000 0.210 49 G C 1.173 176.207 174.900 0.222 0.000 1.141 49 G CA 0.620 45.890 45.100 0.284 0.000 0.788 49 G HN 0.477 nan 8.290 nan 0.000 0.531 50 S N -0.648 115.171 115.700 0.199 0.000 2.663 50 S HA 0.506 4.976 4.470 0.000 0.000 0.243 50 S C 0.232 174.927 174.600 0.157 0.000 1.009 50 S CA -0.574 57.721 58.200 0.158 0.000 0.988 50 S CB -0.115 63.164 63.200 0.132 0.000 0.896 50 S HN 0.132 nan 8.310 nan 0.000 0.502 51 L N 2.038 123.379 121.223 0.197 0.000 2.354 51 L HA 0.557 4.897 4.340 0.000 0.000 0.264 51 L C -2.059 174.937 176.870 0.211 0.000 1.008 51 L CA -2.184 52.750 54.840 0.157 0.000 0.819 51 L CB 2.153 44.268 42.059 0.094 0.000 1.339 51 L HN -0.069 nan 8.230 nan 0.000 0.420 52 P HA 0.001 nan 4.420 nan 0.000 0.243 52 P C 0.542 177.934 177.300 0.154 0.000 1.668 52 P CA 0.118 63.331 63.100 0.188 0.000 0.898 52 P CB -0.108 31.670 31.700 0.130 0.000 1.637 53 V N -5.047 114.904 119.914 0.061 0.000 3.490 53 V HA 0.237 4.357 4.120 0.000 0.000 0.315 53 V C 0.224 176.124 176.094 -0.324 0.000 1.284 53 V CA -0.351 61.870 62.300 -0.132 0.000 1.233 53 V CB -1.550 30.146 31.823 -0.212 0.000 1.101 53 V HN -0.054 nan 8.190 nan 0.000 0.425 54 W N -0.686 120.715 121.300 0.168 0.000 2.987 54 W HA 0.571 5.231 4.660 0.000 0.000 0.585 54 W C 0.919 177.532 176.519 0.156 0.000 1.338 54 W CA -0.653 56.846 57.345 0.257 0.000 0.939 54 W CB -0.445 29.158 29.460 0.238 0.000 3.083 54 W HN -0.167 nan 8.180 nan 0.000 0.720 55 S N 1.707 117.655 115.700 0.413 0.000 2.887 55 S HA 0.397 4.867 4.470 0.000 0.000 0.337 55 S C -0.036 174.645 174.600 0.135 0.000 1.209 55 S CA 0.559 58.864 58.200 0.175 0.000 1.186 55 S CB -1.162 62.114 63.200 0.127 0.000 0.925 55 S HN 0.571 nan 8.310 nan 0.000 0.522 56 A N 3.985 126.848 122.820 0.073 0.000 2.375 56 A HA 0.518 4.838 4.320 0.000 0.000 0.299 56 A C 0.728 178.288 177.584 -0.039 0.000 1.044 56 A CA -0.767 51.298 52.037 0.047 0.000 0.585 56 A CB 0.267 19.331 19.000 0.107 0.000 1.438 56 A HN 0.416 nan 8.150 nan 0.000 0.574 57 R N -1.104 119.348 120.500 -0.079 0.000 2.127 57 R HA -0.089 4.251 4.340 0.000 0.000 0.238 57 R C -0.541 175.351 176.300 -0.680 0.000 1.134 57 R CA 1.711 57.602 56.100 -0.348 0.000 0.975 57 R CB -0.529 29.576 30.300 -0.324 0.000 0.865 57 R HN 0.593 nan 8.270 nan 0.000 0.447 58 Y N 0.548 120.847 120.300 -0.001 0.000 2.705 58 Y HA 0.274 4.824 4.550 0.000 0.000 0.355 58 Y C -1.951 173.934 175.900 -0.026 0.000 1.039 58 Y CA -2.624 55.469 58.100 -0.011 0.000 1.233 58 Y CB 1.496 39.946 38.460 -0.018 0.000 1.103 58 Y HN -0.040 nan 8.280 nan 0.000 0.624 59 P HA 0.087 nan 4.420 nan 0.000 0.226 59 P C -0.213 177.028 177.300 -0.097 0.000 1.783 59 P CA 0.505 63.609 63.100 0.006 0.000 0.980 59 P CB 0.496 32.187 31.700 -0.015 0.000 1.967 60 S N 0.116 115.715 115.700 -0.168 0.000 2.578 60 S HA 0.068 4.538 4.470 0.000 0.000 0.285 60 S C 0.219 174.712 174.600 -0.179 0.000 1.126 60 S CA -0.578 57.416 58.200 -0.345 0.000 0.878 60 S CB 1.305 64.369 63.200 -0.227 0.000 1.091 60 S HN -0.112 nan 8.310 nan 0.000 0.450 61 V N 3.412 123.266 119.914 -0.101 0.000 3.383 61 V HA 0.297 4.417 4.120 0.000 0.000 0.272 61 V C 1.463 177.560 176.094 0.006 0.000 1.181 61 V CA 2.217 64.512 62.300 -0.008 0.000 1.171 61 V CB -0.208 31.644 31.823 0.049 0.000 0.800 61 V HN 1.027 nan 8.190 nan 0.000 0.515 62 A N -1.874 120.934 122.820 -0.019 0.000 2.600 62 A HA 0.242 4.562 4.320 0.000 0.000 0.252 62 A C 1.851 179.509 177.584 0.122 0.000 1.200 62 A CA 0.749 52.828 52.037 0.070 0.000 0.981 62 A CB 0.066 19.017 19.000 -0.082 0.000 1.207 62 A HN 0.366 nan 8.150 nan 0.000 0.577 63 S N -0.078 115.660 115.700 0.063 0.000 2.474 63 S HA -0.103 4.367 4.470 0.000 0.000 0.235 63 S C 2.109 176.835 174.600 0.209 0.000 0.997 63 S CA 0.990 59.276 58.200 0.144 0.000 0.949 63 S CB -0.330 62.949 63.200 0.133 0.000 0.766 63 S HN 0.530 nan 8.310 nan 0.000 0.517 64 R N 2.017 122.589 120.500 0.119 0.000 2.060 64 R HA 0.126 4.466 4.340 0.000 0.000 0.225 64 R C 2.082 178.434 176.300 0.086 0.000 1.155 64 R CA 1.235 57.345 56.100 0.018 0.000 0.930 64 R CB -1.590 28.739 30.300 0.049 0.000 0.829 64 R HN 0.470 nan 8.270 nan 0.000 0.433 65 N N 1.249 120.016 118.700 0.112 0.000 2.137 65 N HA -0.195 4.545 4.740 0.000 0.000 0.190 65 N C 1.821 177.388 175.510 0.094 0.000 1.017 65 N CA 1.028 54.071 53.050 -0.012 0.000 0.859 65 N CB -0.310 38.078 38.487 -0.165 0.000 1.002 65 N HN 0.098 nan 8.380 nan 0.000 0.428 66 I N 0.675 121.488 120.570 0.404 0.000 2.567 66 I HA -0.149 4.021 4.170 0.000 0.000 0.257 66 I C 1.880 178.222 176.117 0.374 0.000 1.184 66 I CA 0.747 62.395 61.300 0.580 0.000 1.451 66 I CB 0.099 38.455 38.000 0.592 0.000 1.089 66 I HN -0.147 nan 8.210 nan 0.000 0.441 67 V N -1.253 118.799 119.914 0.230 0.000 2.436 67 V HA -0.094 4.026 4.120 0.000 0.000 0.240 67 V C 2.267 178.372 176.094 0.018 0.000 1.040 67 V CA 1.287 63.697 62.300 0.183 0.000 1.052 67 V CB 0.132 32.114 31.823 0.265 0.000 0.707 67 V HN 0.266 nan 8.190 nan 0.000 0.469 68 V N 0.983 120.874 119.914 -0.038 0.000 2.453 68 V HA -0.264 3.856 4.120 0.000 0.000 0.252 68 V C 2.274 178.242 176.094 -0.209 0.000 1.068 68 V CA 2.333 64.561 62.300 -0.121 0.000 1.070 68 V CB -0.617 31.156 31.823 -0.083 0.000 0.664 68 V HN 0.600 nan 8.190 nan 0.000 0.461 69 N N -0.322 118.217 118.700 -0.268 0.000 2.188 69 N HA -0.104 4.636 4.740 0.000 0.000 0.184 69 N C 1.791 176.944 175.510 -0.594 0.000 1.018 69 N CA 1.926 54.676 53.050 -0.499 0.000 0.858 69 N CB -0.317 37.719 38.487 -0.753 0.000 0.989 69 N HN 0.549 nan 8.380 nan 0.000 0.426 70 T N 1.758 116.070 114.554 -0.403 0.000 2.812 70 T HA -0.025 4.325 4.350 0.000 0.000 0.264 70 T C 2.056 176.573 174.700 -0.306 0.000 1.042 70 T CA 0.319 62.306 62.100 -0.189 0.000 1.140 70 T CB -0.225 68.721 68.868 0.130 0.000 0.870 70 T HN 0.155 nan 8.240 nan 0.000 0.445 71 L N 0.727 121.641 121.223 -0.514 0.000 2.131 71 L HA -0.037 4.303 4.340 0.000 0.000 0.210 71 L C 2.122 178.597 176.870 -0.657 0.000 1.092 71 L CA 0.957 55.158 54.840 -1.064 0.000 0.759 71 L CB -0.257 41.274 42.059 -0.879 0.000 0.903 71 L HN 0.209 nan 8.230 nan 0.000 0.435 72 L N -0.489 120.524 121.223 -0.351 0.000 2.156 72 L HA -0.072 4.268 4.340 0.000 0.000 0.208 72 L C 2.547 179.340 176.870 -0.129 0.000 1.095 72 L CA 1.696 56.460 54.840 -0.126 0.000 0.770 72 L CB -1.873 40.175 42.059 -0.019 0.000 0.914 72 L HN 0.374 nan 8.230 nan 0.000 0.439 73 G N -0.384 108.295 108.800 -0.201 0.000 2.446 73 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 73 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 73 G C 1.637 176.342 174.900 -0.324 0.000 1.168 73 G CA 0.826 45.854 45.100 -0.120 0.000 0.771 73 G HN 0.477 nan 8.290 nan 0.000 0.551 74 A N -0.459 121.969 122.820 -0.653 0.000 2.121 74 A HA 0.034 4.354 4.320 0.000 0.000 0.218 74 A C 1.506 178.275 177.584 -1.358 0.000 1.154 74 A CA 1.016 52.209 52.037 -1.406 0.000 0.679 74 A CB -0.283 17.945 19.000 -1.288 0.000 0.795 74 A HN 0.449 nan 8.150 nan 0.000 0.458 75 H N -1.322 117.470 119.070 -0.464 0.000 2.467 75 H HA 0.405 4.961 4.556 0.000 0.000 0.275 75 H C 0.122 175.614 175.328 0.273 0.000 1.131 75 H CA -0.208 55.728 56.048 -0.187 0.000 0.989 75 H CB 0.108 29.644 29.762 -0.376 0.000 1.696 75 H HN 0.346 nan 8.280 nan 0.000 0.574 76 L N 0.151 121.477 121.223 0.172 0.000 3.122 76 L HA 0.104 4.444 4.340 0.000 0.000 0.274 76 L C 1.997 178.983 176.870 0.194 0.000 1.222 76 L CA -0.012 55.005 54.840 0.293 0.000 1.028 76 L CB 0.351 42.599 42.059 0.316 0.000 1.386 76 L HN 0.175 nan 8.230 nan 0.000 0.578 77 N N 1.833 120.614 118.700 0.135 0.000 2.192 77 N HA -0.170 4.570 4.740 0.000 0.000 0.188 77 N C -0.880 174.642 175.510 0.021 0.000 1.013 77 N CA 1.642 54.807 53.050 0.191 0.000 0.863 77 N CB -0.306 38.380 38.487 0.332 0.000 0.990 77 N HN 0.172 nan 8.380 nan 0.000 0.430 78 P HA -0.115 nan 4.420 nan 0.000 0.215 78 P C 1.043 178.088 177.300 -0.426 0.000 1.163 78 P CA 1.338 64.098 63.100 -0.567 0.000 0.894 78 P CB -0.286 30.756 31.700 -1.095 0.000 0.791 79 F N -1.023 118.889 119.950 -0.064 0.000 2.408 79 F HA -0.045 4.482 4.527 0.000 0.000 0.300 79 F C 2.249 178.045 175.800 -0.007 0.000 1.090 79 F CA 0.868 58.850 58.000 -0.029 0.000 1.427 79 F CB -1.416 37.583 39.000 -0.001 0.000 1.070 79 F HN -0.083 nan 8.300 nan 0.000 0.549 80 A N -0.146 122.771 122.820 0.162 0.000 1.850 80 A HA 0.286 4.606 4.320 0.000 0.000 0.212 80 A C 2.387 180.020 177.584 0.082 0.000 1.208 80 A CA 1.491 53.611 52.037 0.140 0.000 0.609 80 A CB -1.222 17.884 19.000 0.176 0.000 0.860 80 A HN 0.351 nan 8.150 nan 0.000 0.448 81 G N -2.723 106.105 108.800 0.046 0.000 2.598 81 G HA2 0.410 4.370 3.960 0.000 0.000 0.225 81 G HA3 0.410 4.370 3.960 0.000 0.000 0.225 81 G C 0.934 175.818 174.900 -0.026 0.000 1.631 81 G CA 1.046 46.157 45.100 0.018 0.000 0.821 81 G HN 1.310 nan 8.290 nan 0.000 0.610 82 G N -1.138 107.608 108.800 -0.090 0.000 4.094 82 G HA2 0.126 4.086 3.960 0.000 0.000 0.177 82 G HA3 0.126 4.086 3.960 0.000 0.000 0.177 82 G C 0.400 175.132 174.900 -0.280 0.000 1.135 82 G CA 0.094 45.099 45.100 -0.159 0.000 0.922 82 G HN 0.549 nan 8.290 nan 0.000 0.533 83 Q N -0.007 119.694 119.800 -0.164 0.000 2.318 83 Q HA 0.648 4.988 4.340 0.000 0.000 0.222 83 Q C 1.127 177.026 176.000 -0.168 0.000 1.003 83 Q CA -0.428 55.292 55.803 -0.138 0.000 0.936 83 Q CB 2.047 30.766 28.738 -0.032 0.000 1.204 83 Q HN 0.171 nan 8.270 nan 0.000 0.524 84 I N 0.309 120.826 120.570 -0.087 0.000 2.333 84 I HA -0.162 4.008 4.170 0.000 0.000 0.246 84 I C 0.113 176.304 176.117 0.123 0.000 1.106 84 I CA 1.416 62.716 61.300 -0.001 0.000 1.411 84 I CB 0.206 38.249 38.000 0.073 0.000 1.082 84 I HN 1.071 nan 8.210 nan 0.000 0.420 85 T N -0.697 113.934 114.554 0.127 0.000 0.541 85 T HA -0.212 4.138 4.350 0.000 0.000 0.774 85 T C -0.172 174.648 174.700 0.201 0.000 0.992 85 T CA 0.173 62.390 62.100 0.194 0.000 4.077 85 T CB -1.626 67.429 68.868 0.312 0.000 2.303 85 T HN 1.023 nan 8.240 nan 0.000 0.398 86 S N 0.264 116.113 115.700 0.249 0.000 2.566 86 S HA 0.523 4.993 4.470 0.000 0.000 0.273 86 S C -1.236 173.569 174.600 0.341 0.000 1.157 86 S CA -0.549 57.781 58.200 0.218 0.000 0.938 86 S CB 1.645 64.915 63.200 0.116 0.000 1.087 86 S HN 1.558 nan 8.310 nan 0.000 0.474 87 H N 2.571 121.793 119.070 0.254 0.000 2.690 87 H HA 0.443 4.999 4.556 0.000 0.000 0.280 87 H C -0.422 175.036 175.328 0.216 0.000 1.138 87 H CA 0.208 56.420 56.048 0.274 0.000 1.241 87 H CB 0.042 29.854 29.762 0.083 0.000 1.394 87 H HN 0.793 nan 8.280 nan 0.000 0.489 88 Q N 3.660 123.379 119.800 -0.135 0.000 2.440 88 Q HA -0.161 4.179 4.340 0.000 0.000 0.325 88 Q C 0.837 176.804 176.000 -0.056 0.000 1.454 88 Q CA 0.683 56.383 55.803 -0.171 0.000 0.828 88 Q CB -1.595 26.930 28.738 -0.355 0.000 1.104 88 Q HN 1.248 nan 8.270 nan 0.000 0.358 89 G N -0.044 108.747 108.800 -0.014 0.000 2.187 89 G HA2 -0.283 3.677 3.960 0.000 0.000 0.261 89 G HA3 -0.283 3.677 3.960 0.000 0.000 0.261 89 G C 0.054 174.945 174.900 -0.016 0.000 1.000 89 G CA 0.514 45.609 45.100 -0.009 0.000 0.718 89 G HN 0.467 nan 8.290 nan 0.000 0.519 90 I N -0.092 120.471 120.570 -0.011 0.000 2.533 90 I HA 0.753 4.923 4.170 0.000 0.000 0.290 90 I C -0.039 175.964 176.117 -0.191 0.000 1.056 90 I CA -0.536 60.699 61.300 -0.110 0.000 1.057 90 I CB 1.817 39.745 38.000 -0.121 0.000 1.240 90 I HN 0.128 nan 8.210 nan 0.000 0.423 91 T N 4.764 119.141 114.554 -0.295 0.000 3.047 91 T HA 0.382 4.732 4.350 0.000 0.000 0.340 91 T C -1.547 172.980 174.700 -0.289 0.000 1.421 91 T CA -0.409 61.521 62.100 -0.284 0.000 1.090 91 T CB 0.547 69.389 68.868 -0.043 0.000 1.292 91 T HN 0.342 nan 8.240 nan 0.000 0.480 92 W N 3.999 125.188 121.300 -0.185 0.000 2.477 92 W HA 0.173 4.833 4.660 0.000 0.000 0.339 92 W C 1.870 178.314 176.519 -0.125 0.000 1.195 92 W CA -0.187 57.060 57.345 -0.164 0.000 1.324 92 W CB 0.310 29.718 29.460 -0.087 0.000 1.170 92 W HN 0.725 nan 8.180 nan 0.000 0.570 93 R N 1.085 121.624 120.500 0.066 0.000 2.066 93 R HA -0.117 4.223 4.340 0.000 0.000 0.232 93 R C 0.306 176.636 176.300 0.050 0.000 1.131 93 R CA 1.585 57.680 56.100 -0.009 0.000 0.955 93 R CB -0.366 29.872 30.300 -0.104 0.000 0.851 93 R HN 0.576 nan 8.270 nan 0.000 0.432 94 D N -1.506 118.948 120.400 0.091 0.000 2.614 94 D HA 0.171 4.811 4.640 0.000 0.000 0.264 94 D C -2.331 174.031 176.300 0.103 0.000 1.092 94 D CA -2.005 52.043 54.000 0.080 0.000 1.071 94 D CB 1.061 41.891 40.800 0.050 0.000 1.443 94 D HN -0.327 nan 8.370 nan 0.000 0.528 95 P HA -0.047 nan 4.420 nan 0.000 0.222 95 P C 1.321 178.662 177.300 0.069 0.000 1.147 95 P CA 0.659 63.834 63.100 0.124 0.000 0.790 95 P CB 0.266 32.021 31.700 0.091 0.000 0.780 96 V N -0.639 119.294 119.914 0.032 0.000 3.573 96 V HA -0.017 4.103 4.120 0.000 0.000 0.270 96 V C 1.141 177.249 176.094 0.023 0.000 1.221 96 V CA 0.338 62.647 62.300 0.016 0.000 1.163 96 V CB -1.474 30.369 31.823 0.033 0.000 0.847 96 V HN 0.117 nan 8.190 nan 0.000 0.468 97 L N 0.598 121.798 121.223 -0.038 0.000 3.737 97 L HA -0.308 4.032 4.340 0.000 0.000 0.418 97 L C 1.990 178.887 176.870 0.044 0.000 1.216 97 L CA 0.321 54.995 54.840 -0.277 0.000 0.915 97 L CB -2.443 39.061 42.059 -0.925 0.000 1.834 97 L HN 0.585 nan 8.230 nan 0.000 0.943 98 S N -1.310 114.483 115.700 0.156 0.000 2.374 98 S HA -0.090 4.380 4.470 0.000 0.000 0.227 98 S C 0.910 175.558 174.600 0.080 0.000 1.037 98 S CA 1.125 59.414 58.200 0.149 0.000 1.024 98 S CB 0.066 63.319 63.200 0.087 0.000 0.861 98 S HN 0.920 nan 8.310 nan 0.000 0.456 99 S N -0.712 115.084 115.700 0.161 0.000 2.703 99 S HA 0.668 5.138 4.470 0.000 0.000 0.273 99 S C -1.079 173.425 174.600 -0.160 0.000 1.178 99 S CA -1.259 56.925 58.200 -0.026 0.000 0.838 99 S CB 0.633 63.736 63.200 -0.161 0.000 1.178 99 S HN 0.311 nan 8.310 nan 0.000 0.494 100 L N 0.776 121.724 121.223 -0.457 0.000 2.358 100 L HA 0.952 5.292 4.340 0.000 0.000 0.268 100 L C 0.131 176.761 176.870 -0.401 0.000 1.032 100 L CA -0.747 53.727 54.840 -0.610 0.000 0.805 100 L CB 1.454 43.058 42.059 -0.759 0.000 1.253 100 L HN 1.154 nan 8.230 nan 0.000 0.452 101 A N 1.257 123.886 122.820 -0.319 0.000 2.590 101 A HA 0.613 4.933 4.320 0.000 0.000 0.294 101 A C -2.913 174.626 177.584 -0.075 0.000 1.046 101 A CA -1.026 50.931 52.037 -0.134 0.000 0.684 101 A CB 1.036 19.860 19.000 -0.293 0.000 1.279 101 A HN 0.382 nan 8.150 nan 0.000 0.415 102 P HA 0.192 nan 4.420 nan 0.000 0.264 102 P C 0.120 177.416 177.300 -0.006 0.000 1.183 102 P CA 0.082 63.184 63.100 0.005 0.000 0.763 102 P CB 0.361 32.082 31.700 0.034 0.000 0.807 103 V N 6.493 126.400 119.914 -0.011 0.000 2.752 103 V HA -0.118 4.002 4.120 0.000 0.000 0.306 103 V C -0.983 175.117 176.094 0.009 0.000 1.099 103 V CA -0.224 62.076 62.300 -0.001 0.000 1.240 103 V CB -0.505 31.324 31.823 0.009 0.000 0.887 103 V HN 0.704 nan 8.190 nan 0.000 0.499 104 P HA -0.147 nan 4.420 nan 0.000 0.215 104 P C 0.731 178.042 177.300 0.017 0.000 0.941 104 P CA 2.147 65.257 63.100 0.018 0.000 0.989 104 P CB 0.199 31.910 31.700 0.019 0.000 0.613 105 A N -3.755 119.075 122.820 0.017 0.000 1.608 105 A HA 0.052 4.372 4.320 0.000 0.000 0.188 105 A C 1.276 178.869 177.584 0.014 0.000 2.043 105 A CA 0.617 52.663 52.037 0.014 0.000 1.646 105 A CB -1.073 17.935 19.000 0.014 0.000 1.588 105 A HN 0.243 nan 8.150 nan 0.000 0.277 106 I N -2.043 118.536 120.570 0.015 0.000 4.032 106 I HA 0.361 4.531 4.170 0.000 0.000 0.313 106 I C 0.945 177.072 176.117 0.017 0.000 1.272 106 I CA 0.849 62.157 61.300 0.015 0.000 1.307 106 I CB 0.324 38.332 38.000 0.014 0.000 1.155 106 I HN 0.240 nan 8.210 nan 0.000 0.431 107 Q N 3.525 123.337 119.800 0.019 0.000 2.773 107 Q HA 0.387 4.727 4.340 0.000 0.000 0.373 107 Q C -2.510 173.505 176.000 0.026 0.000 0.940 107 Q CA -1.884 53.932 55.803 0.022 0.000 1.015 107 Q CB 0.872 29.623 28.738 0.022 0.000 1.349 107 Q HN 0.259 nan 8.270 nan 0.000 0.413 108 P HA 0.301 nan 4.420 nan 0.000 0.275 108 P C -2.628 174.696 177.300 0.040 0.000 1.227 108 P CA -1.133 61.985 63.100 0.031 0.000 0.781 108 P CB 0.788 32.505 31.700 0.029 0.000 0.906 109 P HA 0.212 nan 4.420 nan 0.000 0.275 109 P C -2.226 175.118 177.300 0.074 0.000 1.228 109 P CA -1.461 61.676 63.100 0.062 0.000 0.786 109 P CB -0.872 30.873 31.700 0.076 0.000 0.927 110 P HA -0.070 nan 4.420 nan 0.000 0.260 110 P C -0.307 177.064 177.300 0.118 0.000 1.185 110 P CA 0.268 63.414 63.100 0.077 0.000 0.763 110 P CB 0.117 31.855 31.700 0.064 0.000 0.776 111 V N 4.984 124.965 119.914 0.112 0.000 2.644 111 V HA -0.156 3.964 4.120 0.000 0.000 0.303 111 V C 1.325 177.553 176.094 0.223 0.000 1.058 111 V CA 0.077 62.473 62.300 0.160 0.000 1.228 111 V CB -1.086 30.804 31.823 0.110 0.000 0.861 111 V HN 0.670 nan 8.190 nan 0.000 0.484 112 W N 5.052 126.422 121.300 0.117 0.000 2.275 112 W HA 0.279 4.939 4.660 0.000 0.000 0.353 112 W C 0.449 177.035 176.519 0.112 0.000 1.277 112 W CA 0.164 57.585 57.345 0.126 0.000 1.347 112 W CB 0.422 29.990 29.460 0.179 0.000 1.220 112 W HN 0.706 nan 8.180 nan 0.000 0.613 113 A N 4.440 126.771 122.820 -0.814 0.000 2.277 113 A HA 0.473 4.793 4.320 0.000 0.000 0.318 113 A C -1.061 175.597 177.584 -1.544 0.000 1.339 113 A CA -0.783 50.772 52.037 -0.803 0.000 0.875 113 A CB 0.241 18.964 19.000 -0.462 0.000 1.158 113 A HN 0.495 nan 8.150 nan 0.000 0.514 114 V N 2.421 121.676 119.914 -1.098 0.000 2.450 114 V HA 0.269 4.389 4.120 0.000 0.000 0.264 114 V C 0.815 176.615 176.094 -0.490 0.000 0.996 114 V CA 1.169 62.901 62.300 -0.946 0.000 1.138 114 V CB -0.899 30.839 31.823 -0.142 0.000 1.051 114 V HN 0.986 nan 8.190 nan 0.000 0.470 115 A N 5.055 127.580 122.820 -0.491 0.000 2.393 115 A HA 0.764 5.084 4.320 0.000 0.000 0.306 115 A C -0.208 177.212 177.584 -0.274 0.000 1.050 115 A CA -0.881 51.010 52.037 -0.244 0.000 0.724 115 A CB 1.317 20.185 19.000 -0.220 0.000 1.248 115 A HN 0.840 nan 8.150 nan 0.000 0.424 116 E N 1.048 120.919 120.200 -0.548 0.000 2.231 116 E HA 0.527 4.877 4.350 0.000 0.000 0.277 116 E C -0.422 175.912 176.600 -0.444 0.000 0.999 116 E CA -0.703 55.123 56.400 -0.957 0.000 0.827 116 E CB 0.585 29.506 29.700 -1.298 0.000 1.101 116 E HN 0.565 nan 8.360 nan 0.000 0.393 117 N N -0.030 118.458 118.700 -0.354 0.000 2.758 117 N HA -0.176 4.564 4.740 0.000 0.000 0.248 117 N C -1.041 174.451 175.510 -0.031 0.000 1.076 117 N CA 0.748 53.715 53.050 -0.140 0.000 0.696 117 N CB -0.940 37.475 38.487 -0.119 0.000 0.979 117 N HN 0.458 nan 8.380 nan 0.000 0.550 118 V N 1.067 120.987 119.914 0.010 0.000 2.508 118 V HA 0.290 4.410 4.120 0.000 0.000 0.281 118 V C 0.817 176.966 176.094 0.093 0.000 1.041 118 V CA -0.443 61.896 62.300 0.064 0.000 1.016 118 V CB 0.448 32.347 31.823 0.128 0.000 0.984 118 V HN 0.220 nan 8.190 nan 0.000 0.478 119 L N 6.707 127.983 121.223 0.088 0.000 2.474 119 L HA 0.405 4.745 4.340 0.000 0.000 0.259 119 L C -0.197 176.750 176.870 0.129 0.000 1.232 119 L CA -0.213 54.691 54.840 0.105 0.000 0.821 119 L CB 0.331 42.447 42.059 0.094 0.000 1.108 119 L HN 0.479 nan 8.230 nan 0.000 0.495 120 L N 0.584 121.890 121.223 0.137 0.000 2.445 120 L HA 0.473 4.813 4.340 0.000 0.000 0.262 120 L C -1.343 175.541 176.870 0.023 0.000 0.974 120 L CA -0.604 54.309 54.840 0.123 0.000 0.822 120 L CB 2.311 44.450 42.059 0.134 0.000 1.339 120 L HN 0.470 nan 8.230 nan 0.000 0.409 121 D N 0.012 120.373 120.400 -0.065 0.000 2.686 121 D HA 0.173 4.813 4.640 0.000 0.000 0.249 121 D C 0.638 176.661 176.300 -0.461 0.000 1.260 121 D CA -0.429 53.387 54.000 -0.307 0.000 0.910 121 D CB 1.884 42.659 40.800 -0.042 0.000 1.323 121 D HN 0.460 nan 8.370 nan 0.000 0.561 122 S N 2.544 117.557 115.700 -1.144 0.000 2.693 122 S HA -0.080 4.390 4.470 0.000 0.000 0.243 122 S C 0.904 175.329 174.600 -0.292 0.000 0.973 122 S CA 0.599 58.100 58.200 -1.166 0.000 0.969 122 S CB -0.497 61.562 63.200 -1.902 0.000 0.771 122 S HN 0.568 nan 8.310 nan 0.000 0.542 123 N N 1.193 119.781 118.700 -0.187 0.000 2.463 123 N HA 0.158 4.898 4.740 0.000 0.000 0.183 123 N C 1.105 176.657 175.510 0.070 0.000 1.064 123 N CA 0.203 53.240 53.050 -0.022 0.000 0.879 123 N CB -0.015 38.451 38.487 -0.035 0.000 1.148 123 N HN 0.475 nan 8.380 nan 0.000 0.451 124 N N 0.012 118.759 118.700 0.079 0.000 2.651 124 N HA -0.172 4.568 4.740 0.000 0.000 0.193 124 N C -0.474 175.122 175.510 0.144 0.000 1.149 124 N CA 0.598 53.705 53.050 0.094 0.000 0.933 124 N CB 0.122 38.657 38.487 0.081 0.000 0.974 124 N HN 0.338 nan 8.380 nan 0.000 0.448 125 Y N 0.410 120.718 120.300 0.012 0.000 2.748 125 Y HA 0.216 4.766 4.550 0.000 0.000 0.359 125 Y C -2.106 173.823 175.900 0.047 0.000 1.030 125 Y CA -2.549 55.529 58.100 -0.036 0.000 1.169 125 Y CB 1.442 39.767 38.460 -0.225 0.000 1.127 125 Y HN -0.010 nan 8.280 nan 0.000 0.644 126 P HA -0.198 nan 4.420 nan 0.000 0.222 126 P C 1.377 178.652 177.300 -0.042 0.000 1.139 126 P CA 1.613 64.752 63.100 0.066 0.000 0.790 126 P CB 0.283 32.025 31.700 0.071 0.000 0.757 127 T N -2.890 111.542 114.554 -0.204 0.000 3.009 127 T HA -0.085 4.265 4.350 0.000 0.000 0.258 127 T C 1.509 176.015 174.700 -0.325 0.000 1.063 127 T CA 0.181 62.096 62.100 -0.309 0.000 1.139 127 T CB -0.664 67.948 68.868 -0.427 0.000 0.890 127 T HN -0.031 nan 8.240 nan 0.000 0.471 128 Y N 2.251 122.241 120.300 -0.516 0.000 1.993 128 Y HA -0.207 4.343 4.550 0.000 0.000 0.267 128 Y C 2.135 177.980 175.900 -0.091 0.000 1.155 128 Y CA 1.846 59.801 58.100 -0.241 0.000 1.105 128 Y CB -0.890 37.577 38.460 0.012 0.000 0.960 128 Y HN 0.037 nan 8.280 nan 0.000 0.486 129 V N 0.889 120.616 119.914 -0.311 0.000 2.594 129 V HA -0.288 3.832 4.120 0.000 0.000 0.253 129 V C 2.479 178.429 176.094 -0.240 0.000 1.069 129 V CA 1.792 63.882 62.300 -0.350 0.000 1.082 129 V CB -0.862 30.900 31.823 -0.102 0.000 0.680 129 V HN 0.485 nan 8.190 nan 0.000 0.469 130 L N 0.143 121.259 121.223 -0.178 0.000 2.465 130 L HA -0.056 4.284 4.340 0.000 0.000 0.224 130 L C 1.650 178.434 176.870 -0.143 0.000 1.145 130 L CA 1.172 55.933 54.840 -0.132 0.000 0.834 130 L CB -0.354 41.645 42.059 -0.100 0.000 0.944 130 L HN 0.443 nan 8.230 nan 0.000 0.451 131 N N -1.895 116.690 118.700 -0.193 0.000 2.193 131 N HA 0.042 4.782 4.740 0.000 0.000 0.210 131 N C 1.146 176.545 175.510 -0.186 0.000 1.215 131 N CA -0.262 52.693 53.050 -0.159 0.000 0.901 131 N CB 0.491 38.899 38.487 -0.131 0.000 1.060 131 N HN -0.101 nan 8.380 nan 0.000 0.508 132 L N 1.178 122.216 121.223 -0.307 0.000 2.589 132 L HA -0.513 3.827 4.340 0.000 0.000 0.229 132 L C 2.135 178.943 176.870 -0.105 0.000 1.428 132 L CA 2.617 57.275 54.840 -0.305 0.000 0.777 132 L CB -1.681 40.234 42.059 -0.239 0.000 1.157 132 L HN 0.421 nan 8.230 nan 0.000 0.403 133 S N -1.648 113.975 115.700 -0.129 0.000 2.414 133 S HA -0.345 4.125 4.470 0.000 0.000 0.238 133 S C 1.828 176.424 174.600 -0.008 0.000 1.055 133 S CA 2.542 60.674 58.200 -0.113 0.000 1.174 133 S CB -1.405 61.720 63.200 -0.125 0.000 1.087 133 S HN 0.689 nan 8.310 nan 0.000 0.428 134 S N 3.679 119.368 115.700 -0.018 0.000 2.456 134 S HA -0.178 4.292 4.470 0.000 0.000 0.232 134 S C 1.873 176.514 174.600 0.068 0.000 1.046 134 S CA 1.955 60.168 58.200 0.020 0.000 1.175 134 S CB -0.834 62.367 63.200 0.002 0.000 1.129 134 S HN 0.859 nan 8.310 nan 0.000 0.420 135 M N 1.003 120.638 119.600 0.058 0.000 2.781 135 M HA 0.140 4.620 4.480 0.000 0.000 0.208 135 M C 1.240 177.595 176.300 0.091 0.000 1.231 135 M CA 0.201 55.548 55.300 0.079 0.000 1.029 135 M CB -0.625 32.050 32.600 0.126 0.000 1.753 135 M HN 0.536 nan 8.290 nan 0.000 0.448 136 W N 2.703 123.936 121.300 -0.111 0.000 2.317 136 W HA -0.130 4.530 4.660 0.000 0.000 0.318 136 W C -1.405 174.985 176.519 -0.216 0.000 1.227 136 W CA 1.842 59.109 57.345 -0.130 0.000 1.269 136 W CB -1.695 27.670 29.460 -0.158 0.000 1.155 136 W HN 0.307 nan 8.180 nan 0.000 0.484 137 P HA -0.303 nan 4.420 nan 0.000 0.217 137 P C 1.886 178.593 177.300 -0.987 0.000 1.162 137 P CA 2.765 65.483 63.100 -0.636 0.000 0.901 137 P CB -0.650 30.835 31.700 -0.358 0.000 0.793 138 I N -1.045 118.756 120.570 -1.282 0.000 2.462 138 I HA -0.363 3.807 4.170 0.000 0.000 0.259 138 I C 1.939 177.308 176.117 -1.248 0.000 1.156 138 I CA 1.711 62.036 61.300 -1.624 0.000 1.417 138 I CB -0.265 37.083 38.000 -1.087 0.000 1.088 138 I HN -0.009 nan 8.210 nan 0.000 0.442 139 N N 0.836 118.865 118.700 -1.118 0.000 2.085 139 N HA -0.313 4.427 4.740 0.000 0.000 0.191 139 N C 1.927 176.748 175.510 -1.149 0.000 1.058 139 N CA 2.039 54.232 53.050 -1.428 0.000 0.849 139 N CB -0.751 37.145 38.487 -0.985 0.000 1.038 139 N HN 0.348 nan 8.380 nan 0.000 0.434 140 Q N 0.061 119.273 119.800 -0.980 0.000 2.268 140 Q HA -0.225 4.115 4.340 0.000 0.000 0.210 140 Q C 0.728 176.470 176.000 -0.431 0.000 0.988 140 Q CA 1.736 57.145 55.803 -0.657 0.000 0.883 140 Q CB -0.376 27.965 28.738 -0.661 0.000 0.911 140 Q HN 0.536 nan 8.270 nan 0.000 0.430 141 D N -0.664 119.419 120.400 -0.528 0.000 2.110 141 D HA -0.084 4.556 4.640 0.000 0.000 0.202 141 D C 2.027 178.135 176.300 -0.319 0.000 0.975 141 D CA 1.170 54.975 54.000 -0.324 0.000 0.839 141 D CB 0.022 40.636 40.800 -0.312 0.000 0.996 141 D HN 0.117 nan 8.370 nan 0.000 0.464 142 V N 1.717 121.315 119.914 -0.526 0.000 2.453 142 V HA -0.244 3.876 4.120 0.000 0.000 0.252 142 V C 2.380 178.301 176.094 -0.288 0.000 1.068 142 V CA 1.538 63.583 62.300 -0.425 0.000 1.070 142 V CB -0.711 30.690 31.823 -0.703 0.000 0.664 142 V HN 0.345 nan 8.190 nan 0.000 0.461 143 H N 0.125 118.950 119.070 -0.407 0.000 2.326 143 H HA -0.094 4.462 4.556 0.000 0.000 0.301 143 H C 2.292 177.572 175.328 -0.079 0.000 1.081 143 H CA 1.857 57.783 56.048 -0.204 0.000 1.334 143 H CB 0.044 29.673 29.762 -0.222 0.000 1.385 143 H HN 0.266 nan 8.280 nan 0.000 0.504 144 I N 1.060 121.696 120.570 0.110 0.000 2.264 144 I HA -0.294 3.876 4.170 0.000 0.000 0.248 144 I C 2.862 178.882 176.117 -0.161 0.000 1.111 144 I CA 1.041 62.362 61.300 0.035 0.000 1.382 144 I CB -1.103 36.832 38.000 -0.108 0.000 1.060 144 I HN 0.360 nan 8.210 nan 0.000 0.418 145 M N 0.935 120.438 119.600 -0.161 0.000 2.091 145 M HA -0.228 4.252 4.480 0.000 0.000 0.259 145 M C 2.209 178.582 176.300 0.122 0.000 1.076 145 M CA 2.349 57.581 55.300 -0.113 0.000 1.111 145 M CB -0.454 32.069 32.600 -0.128 0.000 1.291 145 M HN 0.116 nan 8.290 nan 0.000 0.417 146 T N 1.306 115.894 114.554 0.057 0.000 2.946 146 T HA -0.141 4.209 4.350 0.000 0.000 0.270 146 T C 1.456 176.231 174.700 0.126 0.000 1.129 146 T CA 1.060 63.211 62.100 0.085 0.000 1.103 146 T CB -0.212 68.639 68.868 -0.028 0.000 0.839 146 T HN 0.411 nan 8.240 nan 0.000 0.544 147 M N -1.308 118.418 119.600 0.209 0.000 2.441 147 M HA 0.219 4.699 4.480 0.000 0.000 0.244 147 M C 0.697 177.296 176.300 0.498 0.000 1.122 147 M CA 0.190 55.677 55.300 0.312 0.000 1.041 147 M CB -0.447 32.391 32.600 0.396 0.000 1.438 147 M HN 0.390 nan 8.290 nan 0.000 0.484 148 W N -0.445 120.958 121.300 0.172 0.000 2.871 148 W HA 0.379 5.039 4.660 0.000 0.000 0.267 148 W C 2.298 178.921 176.519 0.175 0.000 1.180 148 W CA 0.408 57.865 57.345 0.188 0.000 1.463 148 W CB -0.876 28.815 29.460 0.385 0.000 0.966 148 W HN 0.153 nan 8.180 nan 0.000 0.605 149 A N 0.204 123.350 122.820 0.544 0.000 1.897 149 A HA -0.053 4.267 4.320 0.000 0.000 0.215 149 A C 1.867 179.672 177.584 0.368 0.000 1.181 149 A CA 1.010 53.288 52.037 0.402 0.000 0.620 149 A CB -0.921 18.384 19.000 0.509 0.000 0.821 149 A HN 0.161 nan 8.150 nan 0.000 0.443 150 L N -0.168 121.197 121.223 0.236 0.000 2.447 150 L HA -0.064 4.276 4.340 0.000 0.000 0.225 150 L C 1.374 178.238 176.870 -0.010 0.000 1.148 150 L CA 0.578 55.475 54.840 0.095 0.000 0.808 150 L CB -0.182 41.879 42.059 0.003 0.000 0.928 150 L HN 0.419 nan 8.230 nan 0.000 0.448 151 S N -1.304 114.433 115.700 0.061 0.000 2.704 151 S HA 0.224 4.694 4.470 0.000 0.000 0.305 151 S C 0.381 175.069 174.600 0.147 0.000 1.107 151 S CA -0.455 57.726 58.200 -0.032 0.000 0.993 151 S CB 1.478 64.601 63.200 -0.129 0.000 1.110 151 S HN 0.358 nan 8.310 nan 0.000 0.534 152 D N 0.196 120.664 120.400 0.114 0.000 2.403 152 D HA 0.102 4.742 4.640 0.000 0.000 0.280 152 D C 0.216 176.658 176.300 0.237 0.000 1.091 152 D CA 0.136 54.367 54.000 0.385 0.000 0.884 152 D CB 0.059 41.120 40.800 0.436 0.000 1.427 152 D HN 0.358 nan 8.370 nan 0.000 0.504 153 Q N 0.918 120.751 119.800 0.056 0.000 2.965 153 Q HA 0.520 4.860 4.340 0.000 0.000 0.288 153 Q C -0.686 175.150 176.000 -0.274 0.000 0.974 153 Q CA 0.148 55.992 55.803 0.067 0.000 0.849 153 Q CB 0.771 29.525 28.738 0.026 0.000 1.280 153 Q HN 0.412 nan 8.270 nan 0.000 0.441 154 G N 2.336 110.628 108.800 -0.846 0.000 3.367 154 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 154 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 154 G C -2.908 171.299 174.900 -1.154 0.000 1.146 154 G CA -1.170 42.786 45.100 -1.906 0.000 0.913 154 G HN 0.291 nan 8.290 nan 0.000 0.554 155 P HA 0.241 nan 4.420 nan 0.000 0.267 155 P C 0.357 177.481 177.300 -0.294 0.000 1.195 155 P CA 0.096 62.707 63.100 -0.815 0.000 0.773 155 P CB 0.433 31.383 31.700 -1.250 0.000 0.837 156 I N 2.840 123.370 120.570 -0.067 0.000 2.460 156 I HA 0.222 4.392 4.170 0.000 0.000 0.277 156 I C 0.280 176.506 176.117 0.182 0.000 1.057 156 I CA -0.850 60.434 61.300 -0.026 0.000 1.179 156 I CB 0.045 38.014 38.000 -0.051 0.000 1.329 156 I HN 0.352 nan 8.210 nan 0.000 0.478 157 Y N 3.734 124.130 120.300 0.160 0.000 2.421 157 Y HA 0.566 5.116 4.550 0.000 0.000 0.366 157 Y C 0.228 176.282 175.900 0.256 0.000 1.360 157 Y CA -0.861 57.387 58.100 0.247 0.000 1.663 157 Y CB 0.201 38.786 38.460 0.209 0.000 1.677 157 Y HN 0.365 nan 8.280 nan 0.000 0.584 158 H N -0.138 119.045 119.070 0.187 0.000 2.851 158 H HA 0.605 5.161 4.556 0.000 0.000 0.372 158 H C -1.983 173.294 175.328 -0.086 0.000 1.158 158 H CA -0.988 54.943 56.048 -0.195 0.000 1.159 158 H CB 1.770 31.347 29.762 -0.309 0.000 1.757 158 H HN 0.733 nan 8.280 nan 0.000 0.546 159 L N 2.840 123.547 121.223 -0.859 0.000 2.354 159 L HA 0.514 4.854 4.340 0.000 0.000 0.269 159 L C -0.152 176.410 176.870 -0.514 0.000 1.005 159 L CA -0.640 53.919 54.840 -0.469 0.000 0.819 159 L CB 2.441 44.233 42.059 -0.446 0.000 1.311 159 L HN 0.621 nan 8.230 nan 0.000 0.423 160 E N 0.816 120.877 120.200 -0.233 0.000 2.459 160 E HA 0.754 5.104 4.350 0.000 0.000 0.275 160 E C -1.669 174.721 176.600 -0.349 0.000 0.987 160 E CA -0.798 55.468 56.400 -0.223 0.000 0.828 160 E CB 3.366 32.994 29.700 -0.119 0.000 1.428 160 E HN 0.343 nan 8.360 nan 0.000 0.457 161 V N -1.365 118.311 119.914 -0.396 0.000 3.235 161 V HA 0.216 4.336 4.120 0.000 0.000 0.245 161 V C -2.937 172.976 176.094 -0.302 0.000 1.037 161 V CA -1.517 60.459 62.300 -0.541 0.000 0.993 161 V CB 0.220 31.761 31.823 -0.470 0.000 1.003 161 V HN 0.457 nan 8.190 nan 0.000 0.506 162 P HA 0.204 nan 4.420 nan 0.000 0.267 162 P C 1.214 178.545 177.300 0.052 0.000 1.200 162 P CA 0.092 63.176 63.100 -0.026 0.000 0.772 162 P CB 1.164 32.916 31.700 0.086 0.000 0.855 163 V N 0.449 120.390 119.914 0.045 0.000 3.383 163 V HA -0.103 4.017 4.120 0.000 0.000 0.272 163 V C 0.760 176.914 176.094 0.101 0.000 1.181 163 V CA 1.375 63.708 62.300 0.055 0.000 1.171 163 V CB -1.319 30.524 31.823 0.034 0.000 0.800 163 V HN 0.562 nan 8.190 nan 0.000 0.515 164 D N 0.425 120.914 120.400 0.147 0.000 2.432 164 D HA 0.390 5.030 4.640 0.000 0.000 0.258 164 D C -2.462 173.962 176.300 0.208 0.000 1.146 164 D CA -1.523 52.569 54.000 0.154 0.000 1.015 164 D CB 0.404 41.290 40.800 0.143 0.000 1.107 164 D HN 0.135 nan 8.370 nan 0.000 0.529 165 P HA 0.212 nan 4.420 nan 0.000 0.279 165 P C -0.067 177.204 177.300 -0.049 0.000 1.252 165 P CA -0.506 62.626 63.100 0.053 0.000 0.811 165 P CB 0.585 32.303 31.700 0.029 0.000 1.035 166 M N 2.669 122.065 119.600 -0.340 0.000 2.336 166 M HA -0.029 4.451 4.480 0.000 0.000 0.371 166 M C -1.584 174.553 176.300 -0.271 0.000 1.542 166 M CA -0.585 54.322 55.300 -0.655 0.000 0.959 166 M CB -0.483 31.647 32.600 -0.782 0.000 2.033 166 M HN 0.159 nan 8.290 nan 0.000 0.472 167 P HA -0.115 nan 4.420 nan 0.000 0.207 167 P C 0.626 177.889 177.300 -0.062 0.000 1.333 167 P CA 0.805 63.882 63.100 -0.038 0.000 0.881 167 P CB -0.369 31.362 31.700 0.051 0.000 1.634 168 A N 2.032 124.807 122.820 -0.075 0.000 1.745 168 A HA -0.401 3.919 4.320 0.000 0.000 0.372 168 A C 1.958 179.497 177.584 -0.075 0.000 3.357 168 A CA 2.493 54.492 52.037 -0.064 0.000 1.070 168 A CB -2.156 16.819 19.000 -0.042 0.000 1.452 168 A HN 0.433 nan 8.150 nan 0.000 0.705 169 A N -1.774 121.008 122.820 -0.062 0.000 2.215 169 A HA 0.355 4.675 4.320 0.000 0.000 0.208 169 A C 1.415 178.949 177.584 -0.083 0.000 1.296 169 A CA 2.038 54.033 52.037 -0.070 0.000 0.918 169 A CB -0.890 18.078 19.000 -0.052 0.000 0.806 169 A HN 0.977 nan 8.150 nan 0.000 0.490 170 T N -2.077 112.416 114.554 -0.102 0.000 2.986 170 T HA 0.038 4.388 4.350 0.000 0.000 0.264 170 T C 1.777 176.367 174.700 -0.182 0.000 0.964 170 T CA 0.893 62.916 62.100 -0.129 0.000 0.895 170 T CB 0.334 69.119 68.868 -0.138 0.000 1.163 170 T HN 0.698 nan 8.240 nan 0.000 0.517 171 T N -0.928 113.548 114.554 -0.131 0.000 3.014 171 T HA 0.451 4.801 4.350 0.000 0.000 0.250 171 T C 2.023 176.705 174.700 -0.030 0.000 1.060 171 T CA 0.555 62.635 62.100 -0.033 0.000 1.040 171 T CB 0.049 68.924 68.868 0.011 0.000 0.971 171 T HN 0.175 nan 8.240 nan 0.000 0.497 172 A N 1.198 123.960 122.820 -0.098 0.000 1.984 172 A HA 0.725 5.045 4.320 0.000 0.000 0.214 172 A C 2.600 180.085 177.584 -0.166 0.000 1.173 172 A CA 0.932 52.894 52.037 -0.125 0.000 0.673 172 A CB -0.962 17.967 19.000 -0.118 0.000 0.830 172 A HN 0.639 nan 8.150 nan 0.000 0.453 173 A N -0.251 122.459 122.820 -0.184 0.000 1.968 173 A HA 0.122 4.442 4.320 0.000 0.000 0.217 173 A C 2.072 179.448 177.584 -0.346 0.000 1.169 173 A CA 1.126 53.001 52.037 -0.270 0.000 0.638 173 A CB -0.424 18.455 19.000 -0.201 0.000 0.812 173 A HN 0.430 nan 8.150 nan 0.000 0.446 174 L N -1.147 119.937 121.223 -0.233 0.000 2.131 174 L HA -0.032 4.308 4.340 0.000 0.000 0.206 174 L C 2.218 179.071 176.870 -0.029 0.000 1.087 174 L CA 0.839 55.544 54.840 -0.226 0.000 0.767 174 L CB -0.406 41.245 42.059 -0.682 0.000 0.917 174 L HN 0.375 nan 8.230 nan 0.000 0.441 175 M N -0.343 119.300 119.600 0.071 0.000 2.776 175 M HA -0.046 4.434 4.480 0.000 0.000 0.233 175 M C 1.152 177.419 176.300 -0.055 0.000 1.078 175 M CA 0.545 55.897 55.300 0.085 0.000 1.058 175 M CB -0.224 32.310 32.600 -0.110 0.000 1.611 175 M HN 0.222 nan 8.290 nan 0.000 0.541 176 A N -1.415 121.314 122.820 -0.151 0.000 2.571 176 A HA 0.251 4.571 4.320 0.000 0.000 0.274 176 A C 0.530 178.024 177.584 -0.148 0.000 1.196 176 A CA -0.314 51.600 52.037 -0.206 0.000 0.957 176 A CB 0.094 18.891 19.000 -0.337 0.000 1.150 176 A HN 0.601 nan 8.150 nan 0.000 0.539 177 Y N -0.872 119.428 120.300 0.000 0.000 2.738 177 Y HA 0.036 4.586 4.550 0.000 0.000 0.249 177 Y C 1.767 177.663 175.900 -0.007 0.000 1.157 177 Y CA -0.094 58.002 58.100 -0.006 0.000 1.189 177 Y CB 0.633 39.078 38.460 -0.025 0.000 1.262 177 Y HN 0.282 nan 8.280 nan 0.000 0.554 178 T N -0.060 114.588 114.554 0.156 0.000 2.474 178 T HA -0.229 4.121 4.350 0.000 0.000 0.254 178 T C 2.261 176.970 174.700 0.016 0.000 1.191 178 T CA 1.850 64.003 62.100 0.089 0.000 1.231 178 T CB -0.821 68.097 68.868 0.085 0.000 0.865 178 T HN 0.631 nan 8.240 nan 0.000 0.398 179 G N 1.622 110.434 108.800 0.020 0.000 2.517 179 G HA2 -0.136 3.824 3.960 0.000 0.000 0.222 179 G HA3 -0.136 3.824 3.960 0.000 0.000 0.222 179 G C 0.674 175.563 174.900 -0.018 0.000 1.109 179 G CA 0.652 45.750 45.100 -0.004 0.000 0.746 179 G HN 0.509 nan 8.290 nan 0.000 0.576 180 V N 2.278 122.198 119.914 0.010 0.000 2.681 180 V HA 0.069 4.189 4.120 0.000 0.000 0.306 180 V C -1.680 174.366 176.094 -0.080 0.000 1.077 180 V CA -0.866 61.420 62.300 -0.024 0.000 1.224 180 V CB 0.796 32.629 31.823 0.017 0.000 0.879 180 V HN 0.120 nan 8.190 nan 0.000 0.494 181 P HA 0.213 nan 4.420 nan 0.000 0.277 181 P C 0.864 178.139 177.300 -0.041 0.000 1.240 181 P CA -0.534 62.478 63.100 -0.146 0.000 0.798 181 P CB 0.629 32.142 31.700 -0.312 0.000 0.979 182 I N 2.573 123.174 120.570 0.052 0.000 2.300 182 I HA -0.331 3.839 4.170 0.000 0.000 0.252 182 I C 1.804 177.942 176.117 0.035 0.000 1.119 182 I CA 2.032 63.361 61.300 0.049 0.000 1.384 182 I CB -0.957 36.975 38.000 -0.112 0.000 1.062 182 I HN 0.392 nan 8.210 nan 0.000 0.426 183 A N -0.142 122.725 122.820 0.078 0.000 1.845 183 A HA -0.267 4.053 4.320 0.000 0.000 0.215 183 A C 2.227 180.061 177.584 0.417 0.000 1.195 183 A CA 2.092 54.284 52.037 0.259 0.000 0.616 183 A CB -1.454 17.712 19.000 0.277 0.000 0.832 183 A HN 0.706 nan 8.150 nan 0.000 0.443 184 H N -0.557 118.574 119.070 0.102 0.000 2.561 184 H HA 0.070 4.626 4.556 0.000 0.000 0.278 184 H C 1.716 176.958 175.328 -0.143 0.000 1.014 184 H CA 0.427 56.477 56.048 0.003 0.000 1.211 184 H CB -0.144 29.613 29.762 -0.009 0.000 1.365 184 H HN 0.356 nan 8.280 nan 0.000 0.594 185 L N 0.104 121.331 121.223 0.006 0.000 2.102 185 L HA -0.002 4.338 4.340 0.000 0.000 0.202 185 L C 2.865 179.663 176.870 -0.121 0.000 1.076 185 L CA 0.670 55.437 54.840 -0.120 0.000 0.761 185 L CB -0.414 41.642 42.059 -0.004 0.000 0.921 185 L HN 0.264 nan 8.230 nan 0.000 0.444 186 A N -0.150 122.654 122.820 -0.025 0.000 1.972 186 A HA -0.278 4.042 4.320 0.000 0.000 0.219 186 A C 2.118 179.408 177.584 -0.490 0.000 1.169 186 A CA 1.824 53.852 52.037 -0.015 0.000 0.635 186 A CB -0.479 18.715 19.000 0.324 0.000 0.810 186 A HN 0.441 nan 8.150 nan 0.000 0.446 187 Q N -0.075 119.236 119.800 -0.816 0.000 1.935 187 Q HA -0.188 4.152 4.340 0.000 0.000 0.212 187 Q C 1.994 177.673 176.000 -0.534 0.000 1.008 187 Q CA 3.139 58.228 55.803 -1.191 0.000 0.868 187 Q CB -1.229 27.227 28.738 -0.469 0.000 0.946 187 Q HN 0.482 nan 8.270 nan 0.000 0.418 188 T N 0.885 115.253 114.554 -0.311 0.000 2.685 188 T HA -0.263 4.087 4.350 0.000 0.000 0.268 188 T C 1.705 176.372 174.700 -0.055 0.000 1.034 188 T CA 1.818 63.817 62.100 -0.168 0.000 1.149 188 T CB -0.944 67.766 68.868 -0.264 0.000 0.860 188 T HN 0.539 nan 8.240 nan 0.000 0.449 189 A N 0.750 123.524 122.820 -0.077 0.000 1.849 189 A HA -0.177 4.143 4.320 0.000 0.000 0.217 189 A C 2.078 179.736 177.584 0.124 0.000 1.202 189 A CA 2.130 54.206 52.037 0.065 0.000 0.629 189 A CB -1.295 17.738 19.000 0.053 0.000 0.834 189 A HN 0.587 nan 8.150 nan 0.000 0.447 190 Y N 0.475 120.709 120.300 -0.110 0.000 2.049 190 Y HA -0.259 4.291 4.550 0.000 0.000 0.277 190 Y C 2.540 178.401 175.900 -0.066 0.000 1.143 190 Y CA 2.653 60.705 58.100 -0.080 0.000 1.115 190 Y CB -0.565 37.829 38.460 -0.110 0.000 0.975 190 Y HN 0.312 nan 8.280 nan 0.000 0.487 191 R N 0.100 120.512 120.500 -0.146 0.000 2.133 191 R HA -0.250 4.090 4.340 0.000 0.000 0.247 191 R C 2.078 178.316 176.300 -0.102 0.000 1.151 191 R CA 2.020 58.036 56.100 -0.141 0.000 0.971 191 R CB -1.284 28.989 30.300 -0.046 0.000 0.866 191 R HN 0.518 nan 8.270 nan 0.000 0.447 192 F N 0.444 120.311 119.950 -0.138 0.000 2.009 192 F HA 0.068 4.595 4.527 0.000 0.000 0.293 192 F C 1.597 177.365 175.800 -0.053 0.000 1.156 192 F CA 1.485 59.444 58.000 -0.068 0.000 1.168 192 F CB -1.072 37.911 39.000 -0.027 0.000 0.981 192 F HN 0.030 nan 8.300 nan 0.000 0.475 193 A N -0.011 122.403 122.820 -0.676 0.000 2.150 193 A HA 0.343 4.663 4.320 0.000 0.000 0.220 193 A C 1.168 178.510 177.584 -0.403 0.000 1.356 193 A CA 0.681 52.321 52.037 -0.661 0.000 1.145 193 A CB -1.965 16.872 19.000 -0.272 0.000 0.826 193 A HN 0.667 nan 8.150 nan 0.000 0.524 194 G N 0.146 108.714 108.800 -0.387 0.000 4.904 194 G HA2 0.505 4.465 3.960 0.000 0.000 0.265 194 G HA3 0.505 4.465 3.960 0.000 0.000 0.265 194 G C -0.535 174.281 174.900 -0.139 0.000 1.227 194 G CA 0.013 44.885 45.100 -0.380 0.000 0.926 194 G HN 0.821 nan 8.290 nan 0.000 0.581 195 Q N 0.285 120.163 119.800 0.129 0.000 3.100 195 Q HA 0.286 4.626 4.340 0.000 0.000 0.191 195 Q C -0.913 175.109 176.000 0.036 0.000 0.971 195 Q CA -1.252 54.645 55.803 0.156 0.000 1.209 195 Q CB 0.258 29.005 28.738 0.015 0.000 1.803 195 Q HN 0.330 nan 8.270 nan 0.000 0.586 196 L N -0.258 120.916 121.223 -0.081 0.000 2.785 196 L HA -0.078 4.262 4.340 0.000 0.000 0.590 196 L C -2.322 173.958 176.870 -0.983 0.000 1.000 196 L CA 0.145 54.743 54.840 -0.404 0.000 1.306 196 L CB -1.098 40.823 42.059 -0.231 0.000 1.738 196 L HN 0.758 nan 8.230 nan 0.000 0.846 197 P HA 0.069 nan 4.420 nan 0.000 0.256 197 P C 0.021 176.755 177.300 -0.943 0.000 1.189 197 P CA 0.271 62.085 63.100 -2.144 0.000 0.808 197 P CB 0.422 31.154 31.700 -1.613 0.000 0.793 198 Q N 1.861 121.280 119.800 -0.636 0.000 2.256 198 Q HA 0.214 4.554 4.340 0.000 0.000 0.254 198 Q C 0.437 176.364 176.000 -0.121 0.000 0.916 198 Q CA -0.226 55.428 55.803 -0.249 0.000 0.932 198 Q CB 1.209 29.879 28.738 -0.113 0.000 1.207 198 Q HN 0.266 nan 8.270 nan 0.000 0.426 199 S N 3.396 119.055 115.700 -0.068 0.000 2.549 199 S HA 0.094 4.564 4.470 0.000 0.000 0.286 199 S C -1.558 173.075 174.600 0.055 0.000 1.314 199 S CA -0.998 57.192 58.200 -0.017 0.000 1.062 199 S CB 0.405 63.595 63.200 -0.016 0.000 0.865 199 S HN 0.307 nan 8.310 nan 0.000 0.498 200 P HA -0.048 nan 4.420 nan 0.000 0.226 200 P C 0.086 177.440 177.300 0.089 0.000 1.146 200 P CA 0.982 64.139 63.100 0.097 0.000 0.773 200 P CB 0.044 31.794 31.700 0.083 0.000 0.772 201 D N -1.405 119.035 120.400 0.066 0.000 2.277 201 D HA -0.058 4.582 4.640 0.000 0.000 0.208 201 D C 0.634 176.972 176.300 0.063 0.000 0.962 201 D CA 0.460 54.494 54.000 0.057 0.000 0.865 201 D CB -0.574 40.248 40.800 0.037 0.000 0.939 201 D HN 0.166 nan 8.370 nan 0.000 0.510 202 S N 0.014 115.761 115.700 0.078 0.000 2.573 202 S HA -0.057 4.413 4.470 0.000 0.000 0.297 202 S C 1.451 176.088 174.600 0.061 0.000 1.280 202 S CA -0.045 58.204 58.200 0.082 0.000 1.061 202 S CB 0.993 64.285 63.200 0.153 0.000 0.812 202 S HN 0.138 nan 8.310 nan 0.000 0.500 203 T N 3.654 118.219 114.554 0.019 0.000 2.565 203 T HA -0.292 4.058 4.350 0.000 0.000 0.265 203 T C 1.722 176.392 174.700 -0.050 0.000 1.082 203 T CA 1.966 64.059 62.100 -0.011 0.000 1.173 203 T CB -0.583 68.260 68.868 -0.041 0.000 0.864 203 T HN 0.664 nan 8.240 nan 0.000 0.425 204 M N 1.260 120.757 119.600 -0.172 0.000 2.128 204 M HA -0.150 4.330 4.480 0.000 0.000 0.253 204 M C 2.175 178.332 176.300 -0.239 0.000 1.079 204 M CA 1.381 56.439 55.300 -0.403 0.000 1.082 204 M CB -1.187 30.692 32.600 -1.201 0.000 1.335 204 M HN 0.172 nan 8.290 nan 0.000 0.401 205 V N -0.678 119.218 119.914 -0.029 0.000 2.392 205 V HA -0.303 3.817 4.120 0.000 0.000 0.249 205 V C 2.306 178.475 176.094 0.125 0.000 1.059 205 V CA 2.062 64.444 62.300 0.136 0.000 1.051 205 V CB -1.034 30.910 31.823 0.201 0.000 0.658 205 V HN 0.550 nan 8.190 nan 0.000 0.455 206 S N -0.438 115.341 115.700 0.132 0.000 2.345 206 S HA -0.197 4.273 4.470 0.000 0.000 0.220 206 S C 2.088 176.889 174.600 0.334 0.000 1.031 206 S CA 1.904 60.249 58.200 0.241 0.000 0.996 206 S CB -0.528 62.823 63.200 0.252 0.000 0.882 206 S HN 0.666 nan 8.310 nan 0.000 0.445 207 T N 2.372 117.037 114.554 0.185 0.000 2.607 207 T HA -0.085 4.265 4.350 0.000 0.000 0.267 207 T C 1.672 176.480 174.700 0.180 0.000 1.049 207 T CA 1.314 63.500 62.100 0.144 0.000 1.162 207 T CB -0.430 68.445 68.868 0.010 0.000 0.863 207 T HN 0.144 nan 8.240 nan 0.000 0.424 208 I N 0.623 121.258 120.570 0.110 0.000 3.001 208 I HA 0.043 4.213 4.170 0.000 0.000 0.268 208 I C 2.286 178.507 176.117 0.173 0.000 1.267 208 I CA 0.773 62.149 61.300 0.126 0.000 1.472 208 I CB -0.336 37.712 38.000 0.080 0.000 1.089 208 I HN 0.073 nan 8.210 nan 0.000 0.468 209 R N -1.596 119.013 120.500 0.182 0.000 2.189 209 R HA -0.092 4.248 4.340 0.000 0.000 0.203 209 R C 1.909 178.285 176.300 0.127 0.000 1.012 209 R CA 0.565 56.746 56.100 0.134 0.000 1.015 209 R CB -0.135 30.205 30.300 0.067 0.000 0.938 209 R HN 0.314 nan 8.270 nan 0.000 0.472 210 W N 0.026 121.406 121.300 0.134 0.000 2.576 210 W HA 0.027 4.687 4.660 0.000 0.000 0.270 210 W C 1.671 178.317 176.519 0.212 0.000 1.255 210 W CA 0.024 57.467 57.345 0.163 0.000 1.314 210 W CB 0.222 29.745 29.460 0.105 0.000 1.101 210 W HN 0.039 nan 8.180 nan 0.000 0.595 211 L N 0.874 122.341 121.223 0.406 0.000 2.552 211 L HA -0.032 4.308 4.340 0.000 0.000 0.227 211 L C 1.865 178.973 176.870 0.397 0.000 1.146 211 L CA 1.755 56.825 54.840 0.382 0.000 0.858 211 L CB -0.932 41.291 42.059 0.274 0.000 0.969 211 L HN 0.042 nan 8.230 nan 0.000 0.451 212 S N -2.460 113.445 115.700 0.342 0.000 2.511 212 S HA 0.192 4.662 4.470 0.000 0.000 0.214 212 S C 1.717 176.564 174.600 0.412 0.000 0.997 212 S CA 0.271 58.678 58.200 0.344 0.000 0.908 212 S CB 0.463 63.815 63.200 0.253 0.000 0.803 212 S HN 0.282 nan 8.310 nan 0.000 0.504 213 A N 1.748 124.810 122.820 0.403 0.000 1.956 213 A HA 0.461 4.781 4.320 0.000 0.000 0.212 213 A C 1.953 179.914 177.584 0.629 0.000 1.188 213 A CA 0.291 52.611 52.037 0.472 0.000 0.675 213 A CB -0.472 18.716 19.000 0.313 0.000 0.845 213 A HN 0.467 nan 8.150 nan 0.000 0.455 214 I N -0.877 120.043 120.570 0.584 0.000 2.286 214 I HA -0.225 3.945 4.170 0.000 0.000 0.245 214 I C 2.519 178.836 176.117 0.333 0.000 1.104 214 I CA 1.169 62.733 61.300 0.441 0.000 1.397 214 I CB -0.352 38.005 38.000 0.595 0.000 1.072 214 I HN 0.781 nan 8.210 nan 0.000 0.417 215 W N 2.140 123.496 121.300 0.093 0.000 2.321 215 W HA -0.342 4.318 4.660 0.000 0.000 0.306 215 W C 2.258 178.720 176.519 -0.094 0.000 1.217 215 W CA 1.414 58.449 57.345 -0.518 0.000 1.257 215 W CB -0.590 28.504 29.460 -0.610 0.000 1.145 215 W HN 0.166 nan 8.180 nan 0.000 0.509 216 F N 2.257 121.964 119.950 -0.406 0.000 2.146 216 F HA 0.067 4.594 4.527 0.000 0.000 0.298 216 F C 2.517 178.125 175.800 -0.320 0.000 1.096 216 F CA 2.687 60.419 58.000 -0.447 0.000 1.275 216 F CB -1.009 37.971 39.000 -0.033 0.000 1.008 216 F HN -0.132 nan 8.300 nan 0.000 0.480 217 G N -0.650 107.948 108.800 -0.338 0.000 2.442 217 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 217 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 217 G C 1.768 176.442 174.900 -0.376 0.000 1.141 217 G CA 1.057 45.851 45.100 -0.509 0.000 0.763 217 G HN 0.445 nan 8.290 nan 0.000 0.554 218 S N 0.335 115.917 115.700 -0.196 0.000 2.355 218 S HA -0.059 4.411 4.470 0.000 0.000 0.222 218 S C 2.016 176.675 174.600 0.099 0.000 1.031 218 S CA 0.762 59.043 58.200 0.135 0.000 0.993 218 S CB -0.323 63.045 63.200 0.280 0.000 0.859 218 S HN 0.206 nan 8.310 nan 0.000 0.453 219 L N 2.046 123.072 121.223 -0.328 0.000 2.551 219 L HA -0.005 4.335 4.340 0.000 0.000 0.230 219 L C 0.284 176.703 176.870 -0.752 0.000 1.163 219 L CA 1.297 55.729 54.840 -0.679 0.000 0.826 219 L CB -0.721 40.672 42.059 -1.111 0.000 0.943 219 L HN 0.180 nan 8.230 nan 0.000 0.452 220 T N -1.304 112.859 114.554 -0.652 0.000 3.741 220 T HA 0.479 4.829 4.350 0.000 0.000 0.242 220 T C 1.098 175.592 174.700 -0.343 0.000 1.042 220 T CA 0.003 61.762 62.100 -0.569 0.000 1.278 220 T CB 0.345 68.800 68.868 -0.688 0.000 0.994 220 T HN 0.376 nan 8.240 nan 0.000 0.594 221 G N 3.068 111.727 108.800 -0.234 0.000 4.475 221 G HA2 -0.502 3.458 3.960 0.000 0.000 0.240 221 G HA3 -0.502 3.458 3.960 0.000 0.000 0.240 221 G C 1.299 176.244 174.900 0.075 0.000 1.662 221 G CA 1.640 46.753 45.100 0.022 0.000 1.658 221 G HN 0.581 nan 8.290 nan 0.000 0.824 222 R N 0.540 121.019 120.500 -0.036 0.000 2.312 222 R HA -0.157 4.183 4.340 0.000 0.000 0.233 222 R C 1.777 178.049 176.300 -0.047 0.000 1.097 222 R CA 2.331 58.412 56.100 -0.032 0.000 0.864 222 R CB -1.152 29.120 30.300 -0.046 0.000 0.987 222 R HN 0.595 nan 8.270 nan 0.000 0.405 223 L N 1.998 123.143 121.223 -0.131 0.000 2.437 223 L HA 0.089 4.429 4.340 0.000 0.000 0.243 223 L C 0.136 177.020 176.870 0.025 0.000 1.346 223 L CA -0.451 54.314 54.840 -0.124 0.000 1.233 223 L CB -0.727 41.151 42.059 -0.301 0.000 1.436 223 L HN 0.439 nan 8.230 nan 0.000 0.416 224 N N 0.606 119.264 118.700 -0.070 0.000 2.538 224 N HA 0.138 4.878 4.740 0.000 0.000 0.292 224 N C 0.998 175.981 175.510 -0.880 0.000 1.262 224 N CA -0.853 52.057 53.050 -0.233 0.000 0.976 224 N CB 0.671 39.037 38.487 -0.201 0.000 1.161 224 N HN 0.122 nan 8.380 nan 0.000 0.598 225 R N 0.006 119.771 120.500 -1.224 0.000 2.170 225 R HA -0.141 4.199 4.340 0.000 0.000 0.242 225 R C 1.584 177.333 176.300 -0.919 0.000 1.145 225 R CA 1.612 56.739 56.100 -1.622 0.000 0.984 225 R CB -0.497 29.315 30.300 -0.813 0.000 0.869 225 R HN 0.723 nan 8.270 nan 0.000 0.455 226 S N -0.243 115.106 115.700 -0.586 0.000 2.370 226 S HA 0.003 4.473 4.470 0.000 0.000 0.214 226 S C 1.083 175.520 174.600 -0.272 0.000 1.033 226 S CA -0.030 57.961 58.200 -0.349 0.000 0.941 226 S CB -0.016 63.041 63.200 -0.238 0.000 0.886 226 S HN 0.334 nan 8.310 nan 0.000 0.521 227 R N 2.860 123.232 120.500 -0.213 0.000 2.419 227 R HA 0.208 4.548 4.340 0.000 0.000 0.305 227 R C -0.135 176.112 176.300 -0.087 0.000 1.242 227 R CA 0.008 56.043 56.100 -0.108 0.000 1.105 227 R CB -0.123 30.152 30.300 -0.043 0.000 1.116 227 R HN 0.590 nan 8.270 nan 0.000 0.523 228 T N -0.459 114.057 114.554 -0.063 0.000 2.824 228 T HA 0.105 4.455 4.350 0.000 0.000 0.277 228 T C 1.314 176.103 174.700 0.147 0.000 0.975 228 T CA -0.968 61.166 62.100 0.057 0.000 0.966 228 T CB 1.442 70.329 68.868 0.030 0.000 1.054 228 T HN 0.620 nan 8.240 nan 0.000 0.533 229 C N 1.033 120.489 119.300 0.260 0.000 8.332 229 C HA 0.205 4.665 4.460 0.000 0.000 0.238 229 C C 2.437 177.621 174.990 0.324 0.000 1.586 229 C CA 0.949 60.217 59.018 0.417 0.000 1.936 229 C CB -1.150 26.933 27.740 0.571 0.000 1.747 229 C HN 1.072 nan 8.230 nan 0.000 0.229 230 N N -0.602 118.314 118.700 0.360 0.000 2.412 230 N HA 0.207 4.947 4.740 0.000 0.000 0.184 230 N C 0.606 176.268 175.510 0.254 0.000 1.101 230 N CA 1.468 54.678 53.050 0.268 0.000 0.881 230 N CB 0.347 38.971 38.487 0.229 0.000 0.969 230 N HN 0.873 nan 8.380 nan 0.000 0.459 231 G N -2.134 106.755 108.800 0.148 0.000 3.987 231 G HA2 -0.002 3.958 3.960 0.000 0.000 0.220 231 G HA3 -0.002 3.958 3.960 0.000 0.000 0.220 231 G C -0.382 174.160 174.900 -0.596 0.000 0.871 231 G CA -0.539 44.312 45.100 -0.415 0.000 0.881 231 G HN 0.111 nan 8.290 nan 0.000 0.674 232 F N 0.700 120.704 119.950 0.091 0.000 2.497 232 F HA 0.884 5.411 4.527 0.000 0.000 0.331 232 F C 0.202 176.066 175.800 0.105 0.000 1.060 232 F CA -1.217 56.802 58.000 0.032 0.000 0.989 232 F CB 1.362 40.402 39.000 0.068 0.000 1.245 232 F HN 0.299 nan 8.300 nan 0.000 0.486 233 Y N -1.537 118.836 120.300 0.121 0.000 2.721 233 Y HA 0.552 5.102 4.550 0.000 0.000 0.357 233 Y C -2.418 173.478 175.900 -0.007 0.000 1.183 233 Y CA -2.404 55.753 58.100 0.095 0.000 1.231 233 Y CB 0.095 38.557 38.460 0.003 0.000 1.390 233 Y HN 0.367 nan 8.280 nan 0.000 0.488 234 F N 2.002 121.959 119.950 0.012 0.000 2.408 234 F HA 0.531 5.058 4.527 0.000 0.000 0.344 234 F C 0.223 175.916 175.800 -0.179 0.000 1.112 234 F CA -0.474 57.413 58.000 -0.188 0.000 1.096 234 F CB 1.723 40.588 39.000 -0.224 0.000 1.129 234 F HN 0.570 nan 8.300 nan 0.000 0.486 235 E N 3.590 123.761 120.200 -0.049 0.000 2.115 235 E HA 0.377 4.727 4.350 0.000 0.000 0.282 235 E C -1.452 175.172 176.600 0.040 0.000 0.987 235 E CA -0.392 56.063 56.400 0.093 0.000 0.797 235 E CB 0.256 30.013 29.700 0.094 0.000 1.086 235 E HN 0.253 nan 8.360 nan 0.000 0.397 236 F N 2.527 122.689 119.950 0.354 0.000 2.384 236 F HA 0.505 5.032 4.527 0.000 0.000 0.338 236 F C 1.042 176.992 175.800 0.250 0.000 1.103 236 F CA -0.845 57.344 58.000 0.315 0.000 1.157 236 F CB 0.918 40.114 39.000 0.326 0.000 1.167 236 F HN 0.501 nan 8.300 nan 0.000 0.529 237 A N 2.960 125.986 122.820 0.343 0.000 2.531 237 A HA 0.146 4.466 4.320 0.000 0.000 0.236 237 A C 0.192 177.911 177.584 0.226 0.000 1.062 237 A CA -0.606 51.562 52.037 0.218 0.000 0.760 237 A CB -0.195 18.890 19.000 0.143 0.000 0.995 237 A HN 0.781 nan 8.150 nan 0.000 0.501 238 K N 3.779 124.284 120.400 0.175 0.000 2.419 238 K HA 0.144 4.464 4.320 0.000 0.000 0.282 238 K C -2.334 174.336 176.600 0.117 0.000 1.056 238 K CA -0.927 55.453 56.287 0.155 0.000 1.035 238 K CB 0.108 32.673 32.500 0.108 0.000 0.921 238 K HN 0.514 nan 8.250 nan 0.000 0.472 239 P HA -0.056 nan 4.420 nan 0.000 0.265 239 P C -0.306 177.047 177.300 0.088 0.000 1.222 239 P CA 0.395 63.562 63.100 0.113 0.000 0.767 239 P CB 1.111 32.954 31.700 0.239 0.000 0.801 240 A N 3.819 126.678 122.820 0.066 0.000 2.420 240 A HA -0.006 4.314 4.320 0.000 0.000 0.220 240 A C 0.529 178.145 177.584 0.054 0.000 2.885 240 A CA -0.049 52.025 52.037 0.061 0.000 1.558 240 A CB -0.918 18.115 19.000 0.054 0.000 0.178 240 A HN 0.402 nan 8.150 nan 0.000 0.541 241 L N 0.381 121.634 121.223 0.049 0.000 3.393 241 L HA 0.465 4.805 4.340 0.000 0.000 0.319 241 L C -0.082 176.814 176.870 0.043 0.000 1.309 241 L CA 0.364 55.233 54.840 0.047 0.000 0.962 241 L CB 0.340 42.426 42.059 0.045 0.000 1.391 241 L HN 0.545 nan 8.230 nan 0.000 0.607 242 N N 1.822 120.535 118.700 0.022 0.000 2.498 242 N HA -0.082 4.658 4.740 0.000 0.000 0.275 242 N C -2.303 173.143 175.510 -0.106 0.000 1.306 242 N CA 0.094 53.121 53.050 -0.037 0.000 0.648 242 N CB 0.507 39.028 38.487 0.057 0.000 0.918 242 N HN 0.095 nan 8.380 nan 0.000 0.520 243 P HA 0.044 nan 4.420 nan 0.000 0.249 243 P C 0.256 177.545 177.300 -0.019 0.000 1.229 243 P CA 0.647 63.705 63.100 -0.071 0.000 0.788 243 P CB 0.068 31.779 31.700 0.018 0.000 1.072 244 D N 0.009 120.302 120.400 -0.178 0.000 2.644 244 D HA -0.007 4.633 4.640 0.000 0.000 0.252 244 D C 0.453 176.843 176.300 0.150 0.000 1.254 244 D CA 0.337 54.362 54.000 0.041 0.000 0.884 244 D CB -0.130 40.714 40.800 0.073 0.000 1.034 244 D HN 0.014 nan 8.370 nan 0.000 0.473 245 Q N -0.008 119.913 119.800 0.202 0.000 2.576 245 Q HA 0.832 5.172 4.340 0.000 0.000 0.249 245 Q C -1.137 175.016 176.000 0.255 0.000 1.041 245 Q CA -1.102 54.813 55.803 0.187 0.000 0.928 245 Q CB 2.037 30.860 28.738 0.140 0.000 1.302 245 Q HN 0.119 nan 8.270 nan 0.000 0.504 246 A N 0.136 123.049 122.820 0.155 0.000 2.540 246 A HA 0.476 4.796 4.320 0.000 0.000 0.315 246 A C -1.723 175.954 177.584 0.157 0.000 1.037 246 A CA -0.461 51.659 52.037 0.140 0.000 0.940 246 A CB 0.375 19.503 19.000 0.215 0.000 1.262 246 A HN 0.225 nan 8.150 nan 0.000 0.377 247 V N 2.987 122.956 119.914 0.091 0.000 2.709 247 V HA 0.570 4.690 4.120 0.000 0.000 0.308 247 V C -0.260 175.665 176.094 -0.283 0.000 1.062 247 V CA -0.716 61.563 62.300 -0.036 0.000 0.901 247 V CB 1.771 33.556 31.823 -0.062 0.000 1.003 247 V HN 1.093 nan 8.190 nan 0.000 0.425 248 L N 5.503 126.452 121.223 -0.457 0.000 2.416 248 L HA 0.457 4.797 4.340 0.000 0.000 0.272 248 L C -0.144 176.474 176.870 -0.421 0.000 1.161 248 L CA 0.622 55.004 54.840 -0.763 0.000 0.845 248 L CB 0.152 41.886 42.059 -0.542 0.000 1.119 248 L HN 0.587 nan 8.230 nan 0.000 0.464 249 K N 5.747 125.829 120.400 -0.530 0.000 2.716 249 K HA 0.061 4.381 4.320 0.000 0.000 0.249 249 K C -1.673 174.665 176.600 -0.437 0.000 1.004 249 K CA -0.378 55.636 56.287 -0.454 0.000 0.968 249 K CB 0.992 33.119 32.500 -0.622 0.000 1.214 249 K HN 0.725 nan 8.250 nan 0.000 0.476 250 W N 4.586 125.673 121.300 -0.354 0.000 2.446 250 W HA 0.047 4.707 4.660 0.000 0.000 0.316 250 W C 0.612 176.947 176.519 -0.308 0.000 1.376 250 W CA 0.621 57.620 57.345 -0.575 0.000 1.300 250 W CB 0.321 29.307 29.460 -0.790 0.000 1.351 250 W HN 0.657 nan 8.180 nan 0.000 0.530 251 N N 2.326 120.496 118.700 -0.882 0.000 2.616 251 N HA 0.271 5.011 4.740 0.000 0.000 0.278 251 N C -0.245 174.508 175.510 -1.262 0.000 1.309 251 N CA 0.775 53.421 53.050 -0.674 0.000 0.806 251 N CB 0.672 39.075 38.487 -0.140 0.000 1.157 251 N HN 0.484 nan 8.380 nan 0.000 0.401 252 D N -2.189 117.767 120.400 -0.740 0.000 3.617 252 D HA 0.117 4.757 4.640 0.000 0.000 0.264 252 D C -0.230 175.884 176.300 -0.311 0.000 1.579 252 D CA -0.353 53.290 54.000 -0.596 0.000 0.817 252 D CB -0.904 39.624 40.800 -0.454 0.000 1.516 252 D HN 0.466 nan 8.370 nan 0.000 0.619 253 G N 0.366 108.996 108.800 -0.283 0.000 2.522 253 G HA2 0.584 4.544 3.960 0.000 0.000 0.304 253 G HA3 0.584 4.544 3.960 0.000 0.000 0.304 253 G C 0.291 175.103 174.900 -0.147 0.000 1.210 253 G CA -0.192 44.791 45.100 -0.195 0.000 0.960 253 G HN 0.451 nan 8.290 nan 0.000 0.497 254 A N 0.520 123.278 122.820 -0.103 0.000 2.615 254 A HA 0.173 4.493 4.320 0.000 0.000 0.240 254 A C 0.608 178.168 177.584 -0.041 0.000 1.003 254 A CA 0.362 52.364 52.037 -0.059 0.000 0.778 254 A CB -0.024 18.949 19.000 -0.045 0.000 0.907 254 A HN 0.481 nan 8.150 nan 0.000 0.507 255 R N 2.225 122.722 120.500 -0.005 0.000 2.216 255 R HA 0.380 4.720 4.340 0.000 0.000 0.332 255 R C 0.412 176.762 176.300 0.085 0.000 1.056 255 R CA 0.247 56.371 56.100 0.041 0.000 0.901 255 R CB 0.217 30.551 30.300 0.057 0.000 1.039 255 R HN 0.824 nan 8.270 nan 0.000 0.456 256 A N 2.995 125.894 122.820 0.131 0.000 2.524 256 A HA 0.273 4.593 4.320 0.000 0.000 0.271 256 A C 0.720 178.416 177.584 0.187 0.000 1.097 256 A CA 0.189 52.333 52.037 0.179 0.000 0.791 256 A CB -0.328 18.847 19.000 0.292 0.000 1.028 256 A HN 0.820 nan 8.150 nan 0.000 0.518 257 A N 5.839 128.735 122.820 0.126 0.000 2.586 257 A HA 0.420 4.740 4.320 0.000 0.000 0.231 257 A C -1.477 176.173 177.584 0.111 0.000 1.055 257 A CA -0.479 51.620 52.037 0.104 0.000 0.756 257 A CB -0.379 18.665 19.000 0.073 0.000 0.988 257 A HN 0.760 nan 8.150 nan 0.000 0.509 258 P HA 0.154 nan 4.420 nan 0.000 0.269 258 P C -2.492 174.830 177.300 0.037 0.000 1.209 258 P CA -0.854 62.292 63.100 0.076 0.000 0.776 258 P CB -0.157 31.597 31.700 0.090 0.000 0.876 259 P HA 0.027 nan 4.420 nan 0.000 0.271 259 P C 0.415 177.716 177.300 0.001 0.000 1.233 259 P CA -0.128 62.961 63.100 -0.018 0.000 0.789 259 P CB 0.435 32.091 31.700 -0.072 0.000 0.951 260 A N 0.552 123.374 122.820 0.003 0.000 2.235 260 A HA 0.433 4.753 4.320 0.000 0.000 0.208 260 A C 0.956 178.542 177.584 0.003 0.000 1.172 260 A CA 1.232 53.274 52.037 0.008 0.000 0.786 260 A CB -0.598 18.408 19.000 0.010 0.000 0.804 260 A HN 0.840 nan 8.150 nan 0.000 0.479 261 A N -2.054 120.761 122.820 -0.008 0.000 2.467 261 A HA 0.671 4.991 4.320 0.000 0.000 0.301 261 A C -0.321 177.246 177.584 -0.029 0.000 1.126 261 A CA -0.146 51.884 52.037 -0.011 0.000 0.632 261 A CB -0.476 18.519 19.000 -0.008 0.000 1.331 261 A HN 1.405 nan 8.150 nan 0.000 0.482 262 A N 0.640 123.443 122.820 -0.027 0.000 2.444 262 A HA 0.528 4.848 4.320 0.000 0.000 0.273 262 A C -0.320 177.228 177.584 -0.060 0.000 1.136 262 A CA 0.143 52.154 52.037 -0.044 0.000 0.799 262 A CB -0.208 18.776 19.000 -0.026 0.000 1.081 262 A HN 0.488 nan 8.150 nan 0.000 0.509 263 Q N 2.221 121.962 119.800 -0.097 0.000 2.466 263 Q HA 0.363 4.703 4.340 0.000 0.000 0.242 263 Q C -0.771 175.135 176.000 -0.158 0.000 1.046 263 Q CA 0.144 55.880 55.803 -0.112 0.000 0.841 263 Q CB 1.329 29.995 28.738 -0.121 0.000 1.193 263 Q HN 0.672 nan 8.270 nan 0.000 0.508 264 S N 1.007 116.620 115.700 -0.144 0.000 2.501 264 S HA 0.746 5.216 4.470 0.000 0.000 0.301 264 S C -0.515 173.922 174.600 -0.272 0.000 1.096 264 S CA -0.606 57.458 58.200 -0.226 0.000 1.063 264 S CB 1.872 65.041 63.200 -0.052 0.000 1.042 264 S HN 0.488 nan 8.310 nan 0.000 0.494 265 S N 1.580 116.973 115.700 -0.512 0.000 2.578 265 S HA 0.450 4.920 4.470 0.000 0.000 0.285 265 S C -2.288 171.978 174.600 -0.557 0.000 1.126 265 S CA -0.642 57.330 58.200 -0.380 0.000 0.878 265 S CB 0.359 63.396 63.200 -0.272 0.000 1.091 265 S HN 0.539 nan 8.310 nan 0.000 0.450 266 Y N 3.539 123.698 120.300 -0.235 0.000 2.404 266 Y HA 0.576 5.126 4.550 0.000 0.000 0.344 266 Y C 0.360 176.064 175.900 -0.327 0.000 0.970 266 Y CA -0.350 57.605 58.100 -0.241 0.000 1.180 266 Y CB 0.875 39.266 38.460 -0.115 0.000 1.138 266 Y HN 0.500 nan 8.280 nan 0.000 0.510 267 I N 5.533 125.850 120.570 -0.422 0.000 2.404 267 I HA 0.539 4.709 4.170 0.000 0.000 0.293 267 I C -0.544 175.159 176.117 -0.691 0.000 0.992 267 I CA -0.977 60.047 61.300 -0.461 0.000 1.149 267 I CB 1.779 39.532 38.000 -0.411 0.000 1.315 267 I HN 0.557 nan 8.210 nan 0.000 0.446 268 R N 4.585 124.843 120.500 -0.403 0.000 2.686 268 R HA 0.543 4.883 4.340 0.000 0.000 0.283 268 R C -1.167 174.851 176.300 -0.470 0.000 0.978 268 R CA -0.647 55.230 56.100 -0.373 0.000 0.897 268 R CB 1.456 31.569 30.300 -0.312 0.000 1.192 268 R HN 0.590 nan 8.270 nan 0.000 0.457 269 C N 3.338 122.351 119.300 -0.479 0.000 2.642 269 C HA 0.150 4.610 4.460 0.000 0.000 0.420 269 C C 1.715 176.463 174.990 -0.404 0.000 1.349 269 C CA -0.232 58.415 59.018 -0.618 0.000 1.821 269 C CB -0.732 26.885 27.740 -0.205 0.000 2.637 269 C HN 0.989 nan 8.230 nan 0.000 0.605 270 I N 3.626 124.015 120.570 -0.302 0.000 3.339 270 I HA 0.098 4.268 4.170 0.000 0.000 0.285 270 I C 1.195 177.250 176.117 -0.103 0.000 1.201 270 I CA 0.484 61.678 61.300 -0.176 0.000 1.434 270 I CB 0.118 38.037 38.000 -0.136 0.000 1.152 270 I HN 0.812 nan 8.210 nan 0.000 0.443 271 S N 0.328 115.987 115.700 -0.069 0.000 2.646 271 S HA 0.380 4.850 4.470 0.000 0.000 0.276 271 S C -1.718 172.794 174.600 -0.148 0.000 1.222 271 S CA -1.185 56.904 58.200 -0.186 0.000 1.014 271 S CB 1.120 64.158 63.200 -0.270 0.000 0.991 271 S HN -0.103 nan 8.310 nan 0.000 0.533 272 P HA -0.140 nan 4.420 nan 0.000 0.218 272 P C 0.877 178.036 177.300 -0.235 0.000 1.146 272 P CA 1.472 64.230 63.100 -0.571 0.000 0.813 272 P CB -0.276 30.430 31.700 -1.657 0.000 0.778 273 H N -1.580 117.489 119.070 -0.002 0.000 2.400 273 H HA -0.238 4.318 4.556 0.000 0.000 0.295 273 H C 2.025 177.410 175.328 0.094 0.000 1.118 273 H CA 1.323 57.447 56.048 0.126 0.000 1.256 273 H CB -0.609 29.275 29.762 0.204 0.000 1.365 273 H HN 0.414 nan 8.280 nan 0.000 0.502 274 W N 2.091 123.480 121.300 0.148 0.000 2.321 274 W HA -0.255 4.405 4.660 0.000 0.000 0.306 274 W C 1.173 177.737 176.519 0.075 0.000 1.217 274 W CA 1.125 58.527 57.345 0.095 0.000 1.257 274 W CB -0.753 28.700 29.460 -0.012 0.000 1.145 274 W HN 0.309 nan 8.180 nan 0.000 0.509 275 Q N -0.576 118.508 119.800 -1.193 0.000 2.368 275 Q HA -0.226 4.114 4.340 0.000 0.000 0.210 275 Q C 1.636 177.392 176.000 -0.406 0.000 0.982 275 Q CA 1.671 56.736 55.803 -1.230 0.000 0.884 275 Q CB -0.416 27.715 28.738 -1.010 0.000 0.933 275 Q HN 0.628 nan 8.270 nan 0.000 0.460 276 H N -1.166 117.735 119.070 -0.282 0.000 3.233 276 H HA 0.202 4.758 4.556 0.000 0.000 0.263 276 H C -0.255 175.015 175.328 -0.097 0.000 1.168 276 H CA -0.214 55.703 56.048 -0.218 0.000 1.159 276 H CB 0.838 30.444 29.762 -0.259 0.000 1.593 276 H HN 0.092 nan 8.280 nan 0.000 0.580 277 Q N 1.864 121.717 119.800 0.089 0.000 2.456 277 Q HA 0.057 4.397 4.340 0.000 0.000 0.234 277 Q C 0.888 176.965 176.000 0.129 0.000 1.061 277 Q CA -0.378 55.507 55.803 0.138 0.000 0.896 277 Q CB 1.598 30.499 28.738 0.270 0.000 1.233 277 Q HN 0.415 nan 8.270 nan 0.000 0.506 278 I N 2.603 123.211 120.570 0.064 0.000 2.462 278 I HA -0.288 3.882 4.170 0.000 0.000 0.259 278 I C 1.459 177.601 176.117 0.042 0.000 1.156 278 I CA 1.515 62.843 61.300 0.045 0.000 1.417 278 I CB 0.100 38.118 38.000 0.031 0.000 1.088 278 I HN 0.473 nan 8.210 nan 0.000 0.442 279 V N -0.099 119.867 119.914 0.086 0.000 2.825 279 V HA -0.010 4.110 4.120 0.000 0.000 0.246 279 V C 2.044 178.147 176.094 0.016 0.000 1.068 279 V CA 1.060 63.366 62.300 0.009 0.000 1.088 279 V CB -0.398 31.539 31.823 0.190 0.000 0.733 279 V HN 0.356 nan 8.190 nan 0.000 0.468 280 E N -0.278 120.074 120.200 0.253 0.000 2.482 280 E HA -0.006 4.344 4.350 0.000 0.000 0.196 280 E C 1.767 178.517 176.600 0.250 0.000 1.047 280 E CA 0.700 57.333 56.400 0.389 0.000 0.869 280 E CB 0.682 30.667 29.700 0.476 0.000 0.836 280 E HN 0.524 nan 8.360 nan 0.000 0.520 281 V N 0.251 120.254 119.914 0.149 0.000 2.743 281 V HA 0.080 4.200 4.120 0.000 0.000 0.237 281 V C 2.148 178.269 176.094 0.044 0.000 1.113 281 V CA 1.093 63.481 62.300 0.148 0.000 1.141 281 V CB -0.210 31.736 31.823 0.205 0.000 0.873 281 V HN 0.167 nan 8.190 nan 0.000 0.486 282 A N 0.585 123.389 122.820 -0.028 0.000 1.978 282 A HA -0.114 4.206 4.320 0.000 0.000 0.220 282 A C 2.207 179.685 177.584 -0.176 0.000 1.170 282 A CA 2.223 54.245 52.037 -0.024 0.000 0.636 282 A CB -1.021 17.972 19.000 -0.012 0.000 0.810 282 A HN 0.560 nan 8.150 nan 0.000 0.448 283 G N -0.787 107.734 108.800 -0.466 0.000 2.425 283 G HA2 0.107 4.067 3.960 0.000 0.000 0.213 283 G HA3 0.107 4.067 3.960 0.000 0.000 0.213 283 G C 1.812 176.414 174.900 -0.497 0.000 1.201 283 G CA 1.262 45.844 45.100 -0.864 0.000 0.799 283 G HN 0.765 nan 8.290 nan 0.000 0.534 284 A N 0.751 123.313 122.820 -0.429 0.000 1.865 284 A HA -0.030 4.290 4.320 0.000 0.000 0.217 284 A C 2.368 179.873 177.584 -0.131 0.000 1.191 284 A CA 1.683 53.330 52.037 -0.649 0.000 0.623 284 A CB -0.669 18.160 19.000 -0.285 0.000 0.826 284 A HN 0.356 nan 8.150 nan 0.000 0.444 285 L N -0.374 120.906 121.223 0.094 0.000 2.043 285 L HA -0.219 4.121 4.340 0.000 0.000 0.212 285 L C 2.457 179.468 176.870 0.234 0.000 1.075 285 L CA 2.910 57.931 54.840 0.302 0.000 0.752 285 L CB -0.858 41.397 42.059 0.327 0.000 0.891 285 L HN 0.692 nan 8.230 nan 0.000 0.432 286 M N -1.023 118.649 119.600 0.121 0.000 2.099 286 M HA -0.191 4.289 4.480 0.000 0.000 0.262 286 M C 2.102 178.473 176.300 0.118 0.000 1.067 286 M CA 2.185 57.551 55.300 0.110 0.000 1.124 286 M CB -0.081 32.528 32.600 0.016 0.000 1.353 286 M HN 0.145 nan 8.290 nan 0.000 0.410 287 S N 0.828 116.569 115.700 0.069 0.000 2.440 287 S HA -0.180 4.290 4.470 0.000 0.000 0.238 287 S C 1.690 176.441 174.600 0.252 0.000 1.010 287 S CA 1.505 59.811 58.200 0.177 0.000 0.972 287 S CB -0.408 62.920 63.200 0.213 0.000 0.774 287 S HN 0.652 nan 8.310 nan 0.000 0.501 288 Q N 0.502 120.459 119.800 0.261 0.000 2.331 288 Q HA 0.121 4.461 4.340 0.000 0.000 0.203 288 Q C 2.103 178.167 176.000 0.106 0.000 0.944 288 Q CA 0.699 56.677 55.803 0.291 0.000 0.892 288 Q CB -0.117 28.869 28.738 0.414 0.000 0.983 288 Q HN 0.392 nan 8.270 nan 0.000 0.482 289 S N 0.486 116.267 115.700 0.135 0.000 2.382 289 S HA -0.123 4.347 4.470 0.000 0.000 0.228 289 S C 2.097 176.718 174.600 0.035 0.000 1.027 289 S CA 1.025 59.277 58.200 0.085 0.000 0.991 289 S CB -0.140 63.157 63.200 0.162 0.000 0.823 289 S HN 0.153 nan 8.310 nan 0.000 0.469 290 V N 2.049 122.016 119.914 0.087 0.000 2.223 290 V HA -0.198 3.922 4.120 0.000 0.000 0.244 290 V C 2.577 178.678 176.094 0.012 0.000 1.045 290 V CA 2.258 64.614 62.300 0.092 0.000 1.000 290 V CB -1.590 30.309 31.823 0.127 0.000 0.635 290 V HN 0.531 nan 8.190 nan 0.000 0.445 291 T N 0.836 115.385 114.554 -0.008 0.000 2.699 291 T HA -0.278 4.072 4.350 0.000 0.000 0.268 291 T C 2.047 176.584 174.700 -0.272 0.000 1.036 291 T CA 1.741 63.826 62.100 -0.024 0.000 1.147 291 T CB -0.699 68.315 68.868 0.244 0.000 0.862 291 T HN 0.572 nan 8.240 nan 0.000 0.446 292 A N 1.513 123.874 122.820 -0.765 0.000 1.927 292 A HA -0.069 4.251 4.320 0.000 0.000 0.220 292 A C 2.056 179.490 177.584 -0.250 0.000 1.185 292 A CA 1.896 53.494 52.037 -0.732 0.000 0.639 292 A CB -0.986 17.651 19.000 -0.604 0.000 0.820 292 A HN 0.711 nan 8.150 nan 0.000 0.451 293 V N -4.089 115.771 119.914 -0.090 0.000 2.812 293 V HA 0.636 4.756 4.120 0.000 0.000 0.344 293 V C 0.335 176.500 176.094 0.118 0.000 1.244 293 V CA 0.670 63.033 62.300 0.106 0.000 1.447 293 V CB -0.408 31.509 31.823 0.157 0.000 1.534 293 V HN 0.322 nan 8.190 nan 0.000 0.590 294 T N -0.346 114.265 114.554 0.096 0.000 4.722 294 T HA 0.410 4.760 4.350 0.000 0.000 0.321 294 T C 1.091 175.855 174.700 0.107 0.000 0.886 294 T CA 0.862 63.019 62.100 0.095 0.000 0.714 294 T CB -0.569 68.337 68.868 0.065 0.000 0.929 294 T HN 1.570 nan 8.240 nan 0.000 0.537 295 G N 1.906 110.794 108.800 0.147 0.000 4.026 295 G HA2 -0.155 3.805 3.960 0.000 0.000 0.309 295 G HA3 -0.155 3.805 3.960 0.000 0.000 0.309 295 G C -0.300 174.734 174.900 0.225 0.000 1.411 295 G CA 0.418 45.634 45.100 0.193 0.000 1.037 295 G HN 1.526 nan 8.290 nan 0.000 0.687 296 L N 0.664 121.983 121.223 0.159 0.000 4.058 296 L HA 0.489 4.829 4.340 0.000 0.000 0.252 296 L C -1.365 175.549 176.870 0.075 0.000 1.030 296 L CA 0.184 55.118 54.840 0.158 0.000 1.351 296 L CB 1.087 43.248 42.059 0.170 0.000 1.996 296 L HN 0.222 nan 8.230 nan 0.000 0.692 297 P HA -0.273 nan 4.420 nan 0.000 0.223 297 P C 0.301 177.618 177.300 0.028 0.000 1.073 297 P CA 3.335 66.359 63.100 -0.126 0.000 1.008 297 P CB 0.220 31.596 31.700 -0.540 0.000 0.760 298 A N -3.535 119.365 122.820 0.135 0.000 4.431 298 A HA 0.607 4.927 4.320 0.000 0.000 0.247 298 A C -1.371 176.263 177.584 0.083 0.000 0.974 298 A CA -0.597 51.505 52.037 0.108 0.000 0.633 298 A CB 0.007 19.080 19.000 0.122 0.000 1.698 298 A HN -0.017 nan 8.150 nan 0.000 0.843 299 L N 1.722 122.960 121.223 0.024 0.000 2.295 299 L HA 0.481 4.821 4.340 0.000 0.000 0.285 299 L C -0.147 176.613 176.870 -0.183 0.000 1.035 299 L CA -0.610 54.177 54.840 -0.088 0.000 0.806 299 L CB 1.331 43.339 42.059 -0.084 0.000 1.214 299 L HN 0.674 nan 8.230 nan 0.000 0.426 300 I N -1.226 119.071 120.570 -0.456 0.000 2.556 300 I HA 0.180 4.350 4.170 0.000 0.000 0.284 300 I C 0.245 176.182 176.117 -0.301 0.000 1.114 300 I CA -0.472 60.404 61.300 -0.705 0.000 1.418 300 I CB 0.557 38.030 38.000 -0.879 0.000 1.394 300 I HN 0.547 nan 8.210 nan 0.000 0.552 301 D N 4.495 124.790 120.400 -0.176 0.000 2.478 301 D HA -0.117 4.523 4.640 0.000 0.000 0.234 301 D C 0.871 177.090 176.300 -0.134 0.000 1.154 301 D CA 0.513 54.449 54.000 -0.106 0.000 0.874 301 D CB 1.002 41.769 40.800 -0.055 0.000 1.198 301 D HN 0.804 nan 8.370 nan 0.000 0.455 302 E N 2.715 122.848 120.200 -0.111 0.000 2.042 302 E HA -0.059 4.291 4.350 0.000 0.000 0.189 302 E C 1.812 178.343 176.600 -0.115 0.000 0.974 302 E CA 0.657 56.985 56.400 -0.119 0.000 0.806 302 E CB -0.149 29.491 29.700 -0.100 0.000 0.769 302 E HN 0.593 nan 8.360 nan 0.000 0.451 303 A N 0.592 123.357 122.820 -0.090 0.000 2.623 303 A HA -0.313 4.007 4.320 0.000 0.000 0.245 303 A C 1.630 179.155 177.584 -0.099 0.000 1.768 303 A CA 2.397 54.385 52.037 -0.081 0.000 1.045 303 A CB -1.858 17.104 19.000 -0.064 0.000 0.578 303 A HN 0.431 nan 8.150 nan 0.000 0.475 304 T N 0.106 114.602 114.554 -0.097 0.000 2.775 304 T HA 0.478 4.828 4.350 0.000 0.000 0.287 304 T C -0.702 173.909 174.700 -0.148 0.000 0.909 304 T CA 0.403 62.437 62.100 -0.110 0.000 1.081 304 T CB -1.133 67.680 68.868 -0.092 0.000 0.891 304 T HN 0.688 nan 8.240 nan 0.000 0.544 305 L N 6.595 127.709 121.223 -0.182 0.000 2.789 305 L HA 0.495 4.835 4.340 0.000 0.000 0.258 305 L C -2.231 174.437 176.870 -0.336 0.000 0.966 305 L CA -1.266 53.423 54.840 -0.251 0.000 0.916 305 L CB 2.168 44.080 42.059 -0.245 0.000 1.475 305 L HN 0.384 nan 8.230 nan 0.000 0.418 306 P HA 0.095 nan 4.420 nan 0.000 0.273 306 P C -0.073 176.841 177.300 -0.644 0.000 1.258 306 P CA 0.206 62.837 63.100 -0.783 0.000 0.802 306 P CB 0.493 31.167 31.700 -1.710 0.000 1.040 307 A N -0.172 122.348 122.820 -0.499 0.000 2.016 307 A HA -0.090 4.230 4.320 0.000 0.000 0.217 307 A C 1.625 179.145 177.584 -0.106 0.000 1.162 307 A CA 0.872 52.793 52.037 -0.194 0.000 0.662 307 A CB -1.327 17.666 19.000 -0.011 0.000 0.812 307 A HN 0.789 nan 8.150 nan 0.000 0.450 308 W N -1.022 120.252 121.300 -0.043 0.000 3.405 308 W HA 0.493 5.153 4.660 0.000 0.000 0.300 308 W C -0.013 176.473 176.519 -0.055 0.000 1.286 308 W CA 0.352 57.663 57.345 -0.057 0.000 1.762 308 W CB -0.587 28.824 29.460 -0.081 0.000 1.087 308 W HN 0.092 nan 8.180 nan 0.000 0.703 309 S N 0.869 116.394 115.700 -0.290 0.000 2.711 309 S HA 0.146 4.616 4.470 0.000 0.000 0.247 309 S C -0.158 174.353 174.600 -0.150 0.000 1.079 309 S CA -0.415 57.663 58.200 -0.204 0.000 1.050 309 S CB -0.151 62.843 63.200 -0.345 0.000 0.885 309 S HN 0.054 nan 8.310 nan 0.000 0.498 310 Q N 0.907 120.646 119.800 -0.102 0.000 2.256 310 Q HA 0.578 4.918 4.340 0.000 0.000 0.254 310 Q C 1.031 176.994 176.000 -0.063 0.000 0.916 310 Q CA 0.347 56.098 55.803 -0.086 0.000 0.932 310 Q CB 0.869 29.565 28.738 -0.070 0.000 1.207 310 Q HN 0.421 nan 8.270 nan 0.000 0.426 311 G N 1.928 110.685 108.800 -0.071 0.000 2.380 311 G HA2 -0.274 3.686 3.960 0.000 0.000 0.298 311 G HA3 -0.274 3.686 3.960 0.000 0.000 0.298 311 G C 0.014 174.878 174.900 -0.059 0.000 0.989 311 G CA 0.398 45.460 45.100 -0.064 0.000 0.836 311 G HN 0.504 nan 8.290 nan 0.000 0.511 312 V N 0.892 120.771 119.914 -0.059 0.000 2.500 312 V HA 0.291 4.411 4.120 0.000 0.000 0.267 312 V C 1.596 177.652 176.094 -0.062 0.000 0.977 312 V CA -0.022 62.255 62.300 -0.039 0.000 1.151 312 V CB -1.059 30.748 31.823 -0.026 0.000 1.013 312 V HN 1.394 nan 8.190 nan 0.000 0.467 313 A N 4.867 127.650 122.820 -0.061 0.000 2.610 313 A HA -0.041 4.279 4.320 0.000 0.000 0.250 313 A C 1.310 178.786 177.584 -0.179 0.000 0.978 313 A CA 1.156 53.131 52.037 -0.104 0.000 0.827 313 A CB -0.759 18.197 19.000 -0.073 0.000 0.867 313 A HN 1.209 nan 8.150 nan 0.000 0.495 314 N N -0.348 118.189 118.700 -0.272 0.000 2.811 314 N HA -0.251 4.489 4.740 0.000 0.000 0.211 314 N C 0.676 176.048 175.510 -0.230 0.000 0.990 314 N CA 2.061 54.858 53.050 -0.421 0.000 1.362 314 N CB -1.330 36.599 38.487 -0.931 0.000 0.940 314 N HN 0.547 nan 8.380 nan 0.000 0.572 315 L N -0.511 120.625 121.223 -0.144 0.000 2.428 315 L HA 0.227 4.567 4.340 0.000 0.000 0.190 315 L C 0.896 177.677 176.870 -0.148 0.000 1.255 315 L CA 0.714 55.486 54.840 -0.113 0.000 0.848 315 L CB -0.620 41.398 42.059 -0.069 0.000 1.088 315 L HN 0.050 nan 8.230 nan 0.000 0.500 316 T N -0.149 114.324 114.554 -0.135 0.000 2.802 316 T HA 0.400 4.750 4.350 0.000 0.000 0.305 316 T C 0.215 174.840 174.700 -0.126 0.000 1.053 316 T CA 0.130 62.141 62.100 -0.148 0.000 1.058 316 T CB 1.332 70.123 68.868 -0.128 0.000 0.988 316 T HN 0.491 nan 8.240 nan 0.000 0.539 317 G N -0.100 108.629 108.800 -0.119 0.000 3.253 317 G HA2 0.565 4.525 3.960 0.000 0.000 0.175 317 G HA3 0.565 4.525 3.960 0.000 0.000 0.175 317 G C 0.034 174.888 174.900 -0.077 0.000 1.098 317 G CA 0.086 45.132 45.100 -0.090 0.000 0.790 317 G HN 0.742 nan 8.290 nan 0.000 0.648 318 N N -2.371 116.292 118.700 -0.061 0.000 2.466 318 N HA -0.022 4.718 4.740 0.000 0.000 0.331 318 N C 1.066 176.553 175.510 -0.039 0.000 1.149 318 N CA 1.087 54.106 53.050 -0.052 0.000 2.034 318 N CB -0.590 37.866 38.487 -0.051 0.000 2.182 318 N HN 0.937 nan 8.380 nan 0.000 1.142 319 G N 0.904 109.683 108.800 -0.035 0.000 3.348 319 G HA2 0.242 4.202 3.960 0.000 0.000 0.180 319 G HA3 0.242 4.202 3.960 0.000 0.000 0.180 319 G C 0.727 175.615 174.900 -0.019 0.000 1.915 319 G CA 0.641 45.726 45.100 -0.026 0.000 0.937 319 G HN 0.099 nan 8.290 nan 0.000 0.564 320 Q N 0.061 119.852 119.800 -0.015 0.000 2.226 320 Q HA 0.082 4.422 4.340 0.000 0.000 0.199 320 Q C 2.373 178.372 176.000 -0.001 0.000 0.945 320 Q CA 0.904 56.703 55.803 -0.007 0.000 0.861 320 Q CB -0.706 28.028 28.738 -0.006 0.000 0.953 320 Q HN 0.474 nan 8.270 nan 0.000 0.490 321 G N 2.060 110.856 108.800 -0.006 0.000 3.135 321 G HA2 0.171 4.131 3.960 0.000 0.000 0.208 321 G HA3 0.171 4.131 3.960 0.000 0.000 0.208 321 G C 0.598 175.505 174.900 0.011 0.000 1.212 321 G CA 0.475 45.575 45.100 0.001 0.000 0.928 321 G HN 0.168 nan 8.290 nan 0.000 0.500 322 V N -3.097 116.824 119.914 0.012 0.000 2.975 322 V HA 0.833 4.953 4.120 0.000 0.000 0.318 322 V C -0.510 175.622 176.094 0.063 0.000 1.077 322 V CA -1.214 61.099 62.300 0.022 0.000 1.000 322 V CB 2.252 34.066 31.823 -0.016 0.000 1.066 322 V HN -0.100 nan 8.190 nan 0.000 0.452 323 V N 1.966 121.948 119.914 0.114 0.000 2.482 323 V HA 0.437 4.557 4.120 0.000 0.000 0.295 323 V C -2.609 173.555 176.094 0.117 0.000 1.026 323 V CA -1.771 60.615 62.300 0.143 0.000 0.856 323 V CB 1.512 33.494 31.823 0.265 0.000 1.001 323 V HN 0.884 nan 8.190 nan 0.000 0.424 324 P HA -0.066 nan 4.420 nan 0.000 0.257 324 P C -0.241 177.074 177.300 0.025 0.000 1.162 324 P CA 0.294 63.404 63.100 0.016 0.000 0.762 324 P CB 0.099 31.798 31.700 -0.001 0.000 0.753 325 C N 6.859 126.162 119.300 0.006 0.000 2.265 325 C HA 0.442 4.902 4.460 0.000 0.000 0.332 325 C C -0.143 174.819 174.990 -0.046 0.000 1.248 325 C CA -0.608 58.408 59.018 -0.003 0.000 1.727 325 C CB -1.792 25.924 27.740 -0.039 0.000 2.348 325 C HN 0.442 nan 8.230 nan 0.000 0.519 326 L N 6.185 127.374 121.223 -0.057 0.000 2.360 326 L HA 0.621 4.961 4.340 0.000 0.000 0.271 326 L C -0.418 176.414 176.870 -0.064 0.000 1.057 326 L CA -0.142 54.674 54.840 -0.041 0.000 0.803 326 L CB 1.145 43.201 42.059 -0.005 0.000 1.207 326 L HN 0.575 nan 8.230 nan 0.000 0.445 327 D N 1.240 121.613 120.400 -0.046 0.000 2.620 327 D HA 0.324 4.964 4.640 0.000 0.000 0.252 327 D C -1.080 175.200 176.300 -0.034 0.000 1.207 327 D CA -0.289 53.641 54.000 -0.116 0.000 0.884 327 D CB 1.858 42.570 40.800 -0.148 0.000 1.262 327 D HN 0.321 nan 8.370 nan 0.000 0.552 328 Y N -0.249 120.070 120.300 0.032 0.000 2.488 328 Y HA 0.595 5.145 4.550 0.000 0.000 0.325 328 Y C -0.329 175.614 175.900 0.071 0.000 1.204 328 Y CA -1.203 56.929 58.100 0.052 0.000 1.229 328 Y CB 0.986 39.492 38.460 0.077 0.000 1.274 328 Y HN 0.090 nan 8.280 nan 0.000 0.493 329 N N 2.073 120.962 118.700 0.314 0.000 2.443 329 N HA 0.345 5.085 4.740 0.000 0.000 0.269 329 N C -2.369 173.371 175.510 0.383 0.000 0.985 329 N CA -2.538 50.672 53.050 0.267 0.000 0.921 329 N CB 1.971 40.556 38.487 0.163 0.000 1.195 329 N HN 0.379 nan 8.380 nan 0.000 0.492 330 P HA -0.255 nan 4.420 nan 0.000 0.222 330 P C 1.292 178.765 177.300 0.288 0.000 1.159 330 P CA 1.346 64.699 63.100 0.421 0.000 0.920 330 P CB 0.480 32.477 31.700 0.494 0.000 0.793 331 V N -0.710 119.411 119.914 0.346 0.000 2.255 331 V HA -0.100 4.020 4.120 0.000 0.000 0.243 331 V C -0.613 175.524 176.094 0.072 0.000 1.038 331 V CA 2.487 64.947 62.300 0.266 0.000 1.008 331 V CB -2.336 29.648 31.823 0.268 0.000 0.645 331 V HN 0.132 nan 8.190 nan 0.000 0.449 332 P HA -0.178 nan 4.420 nan 0.000 0.221 332 P C 1.675 178.940 177.300 -0.058 0.000 1.145 332 P CA 1.437 64.549 63.100 0.020 0.000 0.795 332 P CB -0.039 31.695 31.700 0.056 0.000 0.775 333 M N 0.201 119.767 119.600 -0.058 0.000 2.085 333 M HA 0.023 4.503 4.480 0.000 0.000 0.258 333 M C 2.056 178.109 176.300 -0.413 0.000 1.089 333 M CA 2.066 57.251 55.300 -0.192 0.000 1.123 333 M CB -1.537 30.971 32.600 -0.152 0.000 1.284 333 M HN -0.141 nan 8.290 nan 0.000 0.421 334 A N 0.389 122.869 122.820 -0.566 0.000 1.940 334 A HA -0.182 4.138 4.320 0.000 0.000 0.221 334 A C 2.425 179.380 177.584 -1.049 0.000 1.190 334 A CA 3.058 54.480 52.037 -1.025 0.000 0.647 334 A CB -1.812 16.258 19.000 -1.551 0.000 0.821 334 A HN 0.816 nan 8.150 nan 0.000 0.457 335 A N -0.384 122.067 122.820 -0.615 0.000 1.873 335 A HA 0.032 4.352 4.320 0.000 0.000 0.218 335 A C 2.562 179.924 177.584 -0.370 0.000 1.193 335 A CA 2.783 54.575 52.037 -0.409 0.000 0.629 335 A CB -1.199 17.691 19.000 -0.183 0.000 0.826 335 A HN 1.314 nan 8.150 nan 0.000 0.447 336 A N -1.123 121.501 122.820 -0.327 0.000 1.969 336 A HA -0.119 4.201 4.320 0.000 0.000 0.218 336 A C 2.243 179.612 177.584 -0.358 0.000 1.169 336 A CA 1.493 53.372 52.037 -0.264 0.000 0.635 336 A CB -0.501 18.375 19.000 -0.207 0.000 0.810 336 A HN 0.447 nan 8.150 nan 0.000 0.445 337 R N -0.325 119.847 120.500 -0.547 0.000 2.127 337 R HA -0.174 4.166 4.340 0.000 0.000 0.238 337 R C 1.735 177.533 176.300 -0.837 0.000 1.134 337 R CA 2.116 57.803 56.100 -0.689 0.000 0.975 337 R CB -0.591 29.165 30.300 -0.906 0.000 0.865 337 R HN 0.835 nan 8.270 nan 0.000 0.447 338 H N -0.584 118.014 119.070 -0.788 0.000 2.343 338 H HA -0.095 4.461 4.556 0.000 0.000 0.303 338 H C 2.026 177.158 175.328 -0.327 0.000 1.068 338 H CA 0.860 56.484 56.048 -0.707 0.000 1.359 338 H CB 0.047 29.523 29.762 -0.477 0.000 1.402 338 H HN 0.058 nan 8.280 nan 0.000 0.515 339 L N 1.559 122.715 121.223 -0.111 0.000 2.081 339 L HA -0.254 4.086 4.340 0.000 0.000 0.212 339 L C 2.391 179.248 176.870 -0.022 0.000 1.080 339 L CA 1.672 56.480 54.840 -0.053 0.000 0.754 339 L CB -0.558 41.459 42.059 -0.070 0.000 0.893 339 L HN 0.188 nan 8.230 nan 0.000 0.433 340 Q N -0.956 118.809 119.800 -0.059 0.000 2.020 340 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 340 Q C 1.932 178.032 176.000 0.168 0.000 0.982 340 Q CA 2.430 58.246 55.803 0.022 0.000 0.838 340 Q CB -0.675 28.060 28.738 -0.006 0.000 0.899 340 Q HN 0.580 nan 8.270 nan 0.000 0.423 341 W N 0.899 122.171 121.300 -0.048 0.000 2.318 341 W HA -0.118 4.542 4.660 0.000 0.000 0.313 341 W C 2.341 178.831 176.519 -0.049 0.000 1.221 341 W CA 1.184 58.498 57.345 -0.051 0.000 1.266 341 W CB -1.040 28.395 29.460 -0.042 0.000 1.150 341 W HN 0.243 nan 8.180 nan 0.000 0.496 342 R N 0.941 121.563 120.500 0.203 0.000 2.105 342 R HA -0.179 4.161 4.340 0.000 0.000 0.239 342 R C 1.895 178.231 176.300 0.059 0.000 1.135 342 R CA 1.774 57.934 56.100 0.099 0.000 0.967 342 R CB -0.622 29.712 30.300 0.058 0.000 0.861 342 R HN 0.367 nan 8.270 nan 0.000 0.442 343 Q N -0.317 119.516 119.800 0.054 0.000 2.123 343 Q HA -0.072 4.268 4.340 0.000 0.000 0.199 343 Q C 0.616 176.629 176.000 0.021 0.000 0.966 343 Q CA 1.056 56.876 55.803 0.029 0.000 0.845 343 Q CB 0.178 28.928 28.738 0.021 0.000 0.907 343 Q HN 0.269 nan 8.270 nan 0.000 0.439 344 D N -0.500 119.917 120.400 0.030 0.000 2.400 344 D HA 0.067 4.707 4.640 0.000 0.000 0.243 344 D C 0.780 177.067 176.300 -0.021 0.000 1.184 344 D CA 0.605 54.604 54.000 -0.003 0.000 0.853 344 D CB 0.224 41.014 40.800 -0.017 0.000 0.944 344 D HN 0.417 nan 8.370 nan 0.000 0.501 345 G N 1.061 109.858 108.800 -0.005 0.000 2.216 345 G HA2 -0.389 3.571 3.960 0.000 0.000 0.269 345 G HA3 -0.389 3.571 3.960 0.000 0.000 0.269 345 G C 1.357 176.239 174.900 -0.030 0.000 0.981 345 G CA 0.615 45.705 45.100 -0.016 0.000 0.658 345 G HN 0.454 nan 8.290 nan 0.000 0.539 346 L N -0.200 121.000 121.223 -0.038 0.000 2.089 346 L HA -0.012 4.328 4.340 0.000 0.000 0.213 346 L C 1.933 178.774 176.870 -0.048 0.000 1.079 346 L CA 2.115 56.900 54.840 -0.093 0.000 0.758 346 L CB -0.439 41.529 42.059 -0.152 0.000 0.891 346 L HN 0.723 nan 8.230 nan 0.000 0.433 347 I N -6.456 114.129 120.570 0.025 0.000 3.322 347 I HA 0.390 4.560 4.170 0.000 0.000 0.313 347 I C -0.039 176.093 176.117 0.024 0.000 1.129 347 I CA -0.943 60.377 61.300 0.033 0.000 0.963 347 I CB 1.640 39.694 38.000 0.090 0.000 1.273 347 I HN -0.375 nan 8.210 nan 0.000 0.473 348 T N 1.129 115.693 114.554 0.016 0.000 2.828 348 T HA 0.322 4.672 4.350 0.000 0.000 0.290 348 T C 1.151 175.859 174.700 0.014 0.000 1.019 348 T CA 0.233 62.339 62.100 0.010 0.000 1.031 348 T CB 1.460 70.331 68.868 0.005 0.000 1.001 348 T HN 0.760 nan 8.240 nan 0.000 0.531 349 A N 0.672 123.498 122.820 0.010 0.000 2.066 349 A HA 0.293 4.613 4.320 0.000 0.000 0.218 349 A C 2.122 179.711 177.584 0.009 0.000 1.157 349 A CA 1.120 53.163 52.037 0.010 0.000 0.670 349 A CB -0.605 18.400 19.000 0.007 0.000 0.804 349 A HN 0.849 nan 8.150 nan 0.000 0.453 350 A N -1.383 121.442 122.820 0.008 0.000 2.308 350 A HA 0.217 4.537 4.320 0.000 0.000 0.217 350 A C 1.695 179.283 177.584 0.007 0.000 1.216 350 A CA 0.339 52.380 52.037 0.007 0.000 0.864 350 A CB -0.091 18.913 19.000 0.006 0.000 0.902 350 A HN 0.543 nan 8.150 nan 0.000 0.499 351 Q N -0.438 119.366 119.800 0.006 0.000 2.402 351 Q HA -0.069 4.271 4.340 0.000 0.000 0.206 351 Q C 1.662 177.653 176.000 -0.014 0.000 0.919 351 Q CA 1.050 56.854 55.803 0.000 0.000 0.923 351 Q CB 0.190 28.931 28.738 0.005 0.000 1.048 351 Q HN 0.959 nan 8.270 nan 0.000 0.515 352 E N 0.024 120.220 120.200 -0.006 0.000 2.230 352 E HA 0.016 4.366 4.350 0.000 0.000 0.192 352 E C 1.542 178.151 176.600 0.014 0.000 0.987 352 E CA 0.795 57.187 56.400 -0.013 0.000 0.841 352 E CB -0.002 29.704 29.700 0.010 0.000 0.783 352 E HN 0.155 nan 8.360 nan 0.000 0.481 353 A N 0.323 123.152 122.820 0.015 0.000 2.235 353 A HA -0.024 4.296 4.320 0.000 0.000 0.208 353 A C 1.972 179.572 177.584 0.027 0.000 1.172 353 A CA 1.108 53.158 52.037 0.023 0.000 0.786 353 A CB -0.111 18.898 19.000 0.016 0.000 0.804 353 A HN 0.268 nan 8.150 nan 0.000 0.479 354 Q N -1.032 118.780 119.800 0.021 0.000 2.532 354 Q HA 0.277 4.617 4.340 0.000 0.000 0.247 354 Q C 1.632 177.649 176.000 0.028 0.000 0.872 354 Q CA 0.429 56.246 55.803 0.024 0.000 0.963 354 Q CB -0.415 28.331 28.738 0.014 0.000 1.159 354 Q HN 0.437 nan 8.270 nan 0.000 0.598 355 L N 1.051 122.262 121.223 -0.020 0.000 2.081 355 L HA -0.245 4.095 4.340 0.000 0.000 0.212 355 L C 1.564 178.502 176.870 0.112 0.000 1.080 355 L CA 1.436 56.214 54.840 -0.104 0.000 0.754 355 L CB -0.335 41.421 42.059 -0.505 0.000 0.893 355 L HN 0.357 nan 8.230 nan 0.000 0.433 356 N N -0.043 118.769 118.700 0.188 0.000 2.106 356 N HA -0.168 4.572 4.740 0.000 0.000 0.188 356 N C 1.473 177.091 175.510 0.179 0.000 1.029 356 N CA 1.421 54.608 53.050 0.227 0.000 0.848 356 N CB -0.593 37.973 38.487 0.131 0.000 1.007 356 N HN 0.469 nan 8.380 nan 0.000 0.423 357 N N 1.088 119.856 118.700 0.112 0.000 2.018 357 N HA -0.155 4.585 4.740 0.000 0.000 0.196 357 N C 0.971 176.544 175.510 0.105 0.000 1.043 357 N CA 1.273 54.375 53.050 0.086 0.000 0.856 357 N CB -0.064 38.457 38.487 0.057 0.000 1.042 357 N HN 0.252 nan 8.380 nan 0.000 0.423 358 D N 0.331 120.797 120.400 0.110 0.000 2.177 358 D HA -0.240 4.400 4.640 0.000 0.000 0.189 358 D C 1.800 178.203 176.300 0.173 0.000 1.002 358 D CA 1.462 55.533 54.000 0.119 0.000 0.845 358 D CB -0.668 40.195 40.800 0.106 0.000 0.960 358 D HN 0.375 nan 8.370 nan 0.000 0.447 359 Y N 1.042 121.411 120.300 0.116 0.000 2.200 359 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 359 Y C 2.680 178.678 175.900 0.163 0.000 1.137 359 Y CA 1.864 60.053 58.100 0.148 0.000 1.163 359 Y CB -0.403 38.132 38.460 0.126 0.000 0.988 359 Y HN -0.108 nan 8.280 nan 0.000 0.518 360 T N -0.155 114.527 114.554 0.214 0.000 2.788 360 T HA -0.199 4.151 4.350 0.000 0.000 0.268 360 T C 1.983 176.666 174.700 -0.029 0.000 1.044 360 T CA 1.406 63.560 62.100 0.091 0.000 1.139 360 T CB -0.569 68.363 68.868 0.107 0.000 0.867 360 T HN 0.513 nan 8.240 nan 0.000 0.454 361 A N -0.130 122.690 122.820 -0.000 0.000 1.930 361 A HA -0.001 4.319 4.320 0.000 0.000 0.217 361 A C 2.049 179.577 177.584 -0.094 0.000 1.175 361 A CA 1.660 53.679 52.037 -0.031 0.000 0.627 361 A CB -1.030 17.975 19.000 0.010 0.000 0.815 361 A HN 0.753 nan 8.150 nan 0.000 0.443 362 Y N 0.815 120.993 120.300 -0.204 0.000 2.128 362 Y HA -0.122 4.428 4.550 0.000 0.000 0.284 362 Y C 2.472 178.161 175.900 -0.352 0.000 1.154 362 Y CA 1.449 59.386 58.100 -0.272 0.000 1.149 362 Y CB -0.620 37.615 38.460 -0.374 0.000 0.976 362 Y HN 0.265 nan 8.280 nan 0.000 0.505 363 A N 0.079 122.434 122.820 -0.775 0.000 2.019 363 A HA -0.133 4.187 4.320 0.000 0.000 0.219 363 A C 2.100 179.359 177.584 -0.542 0.000 1.164 363 A CA 1.527 53.053 52.037 -0.852 0.000 0.644 363 A CB -1.081 17.546 19.000 -0.622 0.000 0.805 363 A HN 0.550 nan 8.150 nan 0.000 0.449 364 L N -0.884 120.134 121.223 -0.341 0.000 2.465 364 L HA 0.006 4.346 4.340 0.000 0.000 0.224 364 L C 2.176 178.912 176.870 -0.223 0.000 1.145 364 L CA 1.860 56.565 54.840 -0.224 0.000 0.834 364 L CB -0.254 41.726 42.059 -0.132 0.000 0.944 364 L HN 0.317 nan 8.230 nan 0.000 0.451 365 T N -0.878 113.506 114.554 -0.283 0.000 2.983 365 T HA 0.130 4.480 4.350 0.000 0.000 0.250 365 T C 1.366 175.974 174.700 -0.154 0.000 1.037 365 T CA 0.357 62.347 62.100 -0.183 0.000 1.142 365 T CB 0.125 68.894 68.868 -0.165 0.000 0.876 365 T HN 0.033 nan 8.240 nan 0.000 0.455 366 I N 1.883 122.242 120.570 -0.353 0.000 3.684 366 I HA 0.227 4.397 4.170 0.000 0.000 0.308 366 I C 1.564 177.628 176.117 -0.089 0.000 1.263 366 I CA 0.708 61.882 61.300 -0.210 0.000 1.174 366 I CB -1.035 36.698 38.000 -0.444 0.000 1.021 366 I HN 0.385 nan 8.210 nan 0.000 0.451 367 E N 0.836 120.922 120.200 -0.191 0.000 2.406 367 E HA 0.110 4.460 4.350 0.000 0.000 0.204 367 E C 1.752 178.160 176.600 -0.321 0.000 0.820 367 E CA -0.087 56.032 56.400 -0.468 0.000 1.136 367 E CB 0.501 29.829 29.700 -0.620 0.000 1.129 367 E HN 0.245 nan 8.360 nan 0.000 0.530 368 R N 0.056 120.470 120.500 -0.143 0.000 2.307 368 R HA -0.001 4.339 4.340 0.000 0.000 0.199 368 R C 2.095 178.431 176.300 0.059 0.000 1.000 368 R CA 0.641 56.712 56.100 -0.048 0.000 1.023 368 R CB -0.028 30.251 30.300 -0.034 0.000 0.908 368 R HN 0.257 nan 8.270 nan 0.000 0.473 369 H N 0.688 119.772 119.070 0.024 0.000 2.418 369 H HA 0.121 4.677 4.556 0.000 0.000 0.300 369 H C 1.828 177.214 175.328 0.098 0.000 1.041 369 H CA 0.786 56.899 56.048 0.109 0.000 1.364 369 H CB 0.278 30.178 29.762 0.230 0.000 1.439 369 H HN 0.103 nan 8.280 nan 0.000 0.540 370 L N 0.283 121.695 121.223 0.315 0.000 2.056 370 L HA -0.119 4.221 4.340 0.000 0.000 0.207 370 L C 2.609 179.738 176.870 0.432 0.000 1.078 370 L CA 1.468 56.503 54.840 0.326 0.000 0.749 370 L CB -0.502 41.736 42.059 0.299 0.000 0.901 370 L HN 0.237 nan 8.230 nan 0.000 0.433 371 T N -0.122 114.691 114.554 0.430 0.000 2.746 371 T HA -0.178 4.172 4.350 0.000 0.000 0.267 371 T C 1.971 176.768 174.700 0.162 0.000 1.039 371 T CA 1.355 63.719 62.100 0.440 0.000 1.142 371 T CB -0.145 68.893 68.868 0.283 0.000 0.866 371 T HN 0.453 nan 8.240 nan 0.000 0.444 372 A N 1.937 124.794 122.820 0.061 0.000 1.858 372 A HA -0.092 4.228 4.320 0.000 0.000 0.216 372 A C 2.254 179.803 177.584 -0.059 0.000 1.190 372 A CA 1.550 53.572 52.037 -0.025 0.000 0.617 372 A CB -0.563 18.390 19.000 -0.078 0.000 0.827 372 A HN 0.331 nan 8.150 nan 0.000 0.443 373 M N -0.481 119.058 119.600 -0.101 0.000 2.279 373 M HA -0.028 4.452 4.480 0.000 0.000 0.264 373 M C 2.022 178.293 176.300 -0.049 0.000 1.062 373 M CA 0.816 56.057 55.300 -0.098 0.000 1.099 373 M CB -1.357 31.168 32.600 -0.125 0.000 1.394 373 M HN 0.429 nan 8.290 nan 0.000 0.426 374 L N 0.291 121.508 121.223 -0.010 0.000 2.044 374 L HA -0.042 4.298 4.340 0.000 0.000 0.205 374 L C 1.420 178.216 176.870 -0.123 0.000 1.075 374 L CA 1.404 56.175 54.840 -0.115 0.000 0.747 374 L CB -0.430 41.450 42.059 -0.299 0.000 0.903 374 L HN 0.072 nan 8.230 nan 0.000 0.435 375 V N 0.567 120.435 119.914 -0.077 0.000 3.416 375 V HA 0.168 4.288 4.120 0.000 0.000 0.334 375 V C 1.570 177.630 176.094 -0.056 0.000 1.271 375 V CA 0.667 62.927 62.300 -0.066 0.000 1.274 375 V CB -0.571 31.228 31.823 -0.039 0.000 1.153 375 V HN 0.504 nan 8.190 nan 0.000 0.433 376 A N 0.073 122.854 122.820 -0.064 0.000 1.933 376 A HA 0.258 4.578 4.320 0.000 0.000 0.198 376 A C 0.923 178.468 177.584 -0.065 0.000 1.617 376 A CA -0.036 51.964 52.037 -0.060 0.000 1.039 376 A CB 0.262 19.223 19.000 -0.065 0.000 1.066 376 A HN 0.510 nan 8.150 nan 0.000 0.484 377 N N 1.103 119.759 118.700 -0.073 0.000 3.044 377 N HA 0.276 5.016 4.740 0.000 0.000 0.254 377 N C -2.261 173.204 175.510 -0.075 0.000 1.253 377 N CA -1.572 51.433 53.050 -0.074 0.000 0.944 377 N CB 1.150 39.591 38.487 -0.076 0.000 1.217 377 N HN 0.123 nan 8.380 nan 0.000 0.498 378 P HA -0.224 nan 4.420 nan 0.000 0.223 378 P C 0.762 178.018 177.300 -0.075 0.000 0.816 378 P CA 1.496 64.552 63.100 -0.073 0.000 1.074 378 P CB 0.570 32.236 31.700 -0.057 0.000 0.700 379 I N -7.099 113.440 120.570 -0.052 0.000 4.554 379 I HA -0.104 4.066 4.170 0.000 0.000 0.326 379 I C 1.010 177.114 176.117 -0.021 0.000 0.547 379 I CA 0.761 62.042 61.300 -0.032 0.000 1.446 379 I CB -1.198 36.778 38.000 -0.040 0.000 3.462 379 I HN -0.012 nan 8.210 nan 0.000 1.044 380 A N 1.094 123.897 122.820 -0.028 0.000 2.209 380 A HA 0.434 4.754 4.320 0.000 0.000 0.212 380 A C 1.678 179.242 177.584 -0.034 0.000 1.158 380 A CA 1.210 53.233 52.037 -0.023 0.000 0.742 380 A CB -0.557 18.429 19.000 -0.023 0.000 0.790 380 A HN 0.599 nan 8.150 nan 0.000 0.472 381 A N -1.069 121.727 122.820 -0.040 0.000 2.310 381 A HA 0.426 4.746 4.320 0.000 0.000 0.230 381 A C 1.741 179.292 177.584 -0.056 0.000 1.294 381 A CA 0.873 52.881 52.037 -0.048 0.000 0.898 381 A CB -1.348 17.621 19.000 -0.052 0.000 0.917 381 A HN 1.692 nan 8.150 nan 0.000 0.491 382 G N -0.668 108.099 108.800 -0.055 0.000 2.205 382 G HA2 -0.295 3.665 3.960 0.000 0.000 0.269 382 G HA3 -0.295 3.665 3.960 0.000 0.000 0.269 382 G C 0.475 175.337 174.900 -0.064 0.000 0.977 382 G CA 0.877 45.931 45.100 -0.077 0.000 0.652 382 G HN 0.615 nan 8.290 nan 0.000 0.539 383 R N -1.055 119.427 120.500 -0.030 0.000 2.873 383 R HA 0.747 5.087 4.340 0.000 0.000 0.264 383 R C -0.204 176.124 176.300 0.046 0.000 1.026 383 R CA -0.871 55.234 56.100 0.008 0.000 1.002 383 R CB 1.548 31.836 30.300 -0.020 0.000 1.174 383 R HN 0.244 nan 8.270 nan 0.000 0.488 384 M N 2.454 122.117 119.600 0.105 0.000 3.093 384 M HA 0.246 4.726 4.480 0.000 0.000 0.336 384 M C -2.377 174.023 176.300 0.166 0.000 1.637 384 M CA -1.470 53.912 55.300 0.136 0.000 0.543 384 M CB 1.337 34.073 32.600 0.227 0.000 1.571 384 M HN 0.175 nan 8.290 nan 0.000 0.431 385 P HA 0.072 nan 4.420 nan 0.000 0.226 385 P C 1.005 178.368 177.300 0.105 0.000 1.161 385 P CA 0.603 63.783 63.100 0.133 0.000 0.804 385 P CB 0.467 32.184 31.700 0.028 0.000 0.829 386 I N -1.885 118.722 120.570 0.062 0.000 3.526 386 I HA 0.110 4.280 4.170 0.000 0.000 0.294 386 I C 0.575 176.741 176.117 0.082 0.000 1.229 386 I CA 0.382 61.716 61.300 0.056 0.000 1.408 386 I CB -1.093 36.929 38.000 0.037 0.000 1.127 386 I HN 0.092 nan 8.210 nan 0.000 0.439 387 Q N 2.324 122.157 119.800 0.054 0.000 2.867 387 Q HA -0.112 4.228 4.340 0.000 0.000 0.141 387 Q C -2.338 173.590 176.000 -0.120 0.000 1.519 387 Q CA -0.302 55.503 55.803 0.003 0.000 0.471 387 Q CB -0.362 28.466 28.738 0.150 0.000 0.652 387 Q HN 0.140 nan 8.270 nan 0.000 0.319 388 P HA -0.081 nan 4.420 nan 0.000 0.266 388 P C -0.093 177.040 177.300 -0.279 0.000 1.186 388 P CA 0.761 63.609 63.100 -0.421 0.000 0.767 388 P CB 0.059 31.519 31.700 -0.400 0.000 0.820 389 F N -1.354 118.504 119.950 -0.153 0.000 3.064 389 F HA 0.261 4.788 4.527 0.000 0.000 0.384 389 F C -0.165 175.551 175.800 -0.140 0.000 1.083 389 F CA -0.797 57.102 58.000 -0.168 0.000 1.037 389 F CB -1.452 37.400 39.000 -0.248 0.000 1.322 389 F HN 0.304 nan 8.300 nan 0.000 0.535 390 N N 2.351 121.030 118.700 -0.035 0.000 2.724 390 N HA -0.187 4.553 4.740 0.000 0.000 0.288 390 N C 0.090 175.756 175.510 0.259 0.000 1.645 390 N CA 0.658 53.749 53.050 0.068 0.000 1.260 390 N CB -0.200 38.306 38.487 0.033 0.000 0.937 390 N HN 0.908 nan 8.380 nan 0.000 0.486 391 A N 2.911 125.917 122.820 0.310 0.000 2.888 391 A HA 0.404 4.724 4.320 0.000 0.000 0.290 391 A C 1.434 179.160 177.584 0.237 0.000 1.736 391 A CA 1.401 53.668 52.037 0.382 0.000 1.244 391 A CB -1.423 17.747 19.000 0.284 0.000 0.973 391 A HN 1.593 nan 8.150 nan 0.000 0.595 392 A N 1.458 124.392 122.820 0.190 0.000 1.592 392 A HA 0.224 4.544 4.320 0.000 0.000 0.195 392 A C 1.231 178.831 177.584 0.026 0.000 1.632 392 A CA 0.713 52.809 52.037 0.099 0.000 1.481 392 A CB -0.585 18.453 19.000 0.063 0.000 1.388 392 A HN 0.458 nan 8.150 nan 0.000 0.540 393 D N 0.564 120.917 120.400 -0.080 0.000 2.254 393 D HA -0.176 4.464 4.640 0.000 0.000 0.201 393 D C 1.293 177.451 176.300 -0.238 0.000 0.998 393 D CA 1.616 55.512 54.000 -0.174 0.000 0.885 393 D CB -0.450 40.203 40.800 -0.245 0.000 0.915 393 D HN 0.536 nan 8.370 nan 0.000 0.460 394 F N 0.310 120.141 119.950 -0.198 0.000 2.120 394 F HA -0.161 4.366 4.527 0.000 0.000 0.300 394 F C 2.614 178.304 175.800 -0.183 0.000 1.095 394 F CA 1.312 59.108 58.000 -0.341 0.000 1.249 394 F CB -0.353 38.496 39.000 -0.252 0.000 0.995 394 F HN 0.088 nan 8.300 nan 0.000 0.480 395 G N -1.575 107.298 108.800 0.121 0.000 2.492 395 G HA2 -0.124 3.836 3.960 0.000 0.000 0.214 395 G HA3 -0.124 3.836 3.960 0.000 0.000 0.214 395 G C 0.484 175.418 174.900 0.057 0.000 1.147 395 G CA -0.277 44.883 45.100 0.099 0.000 0.809 395 G HN 0.238 nan 8.290 nan 0.000 0.533 396 Q N 1.246 121.059 119.800 0.021 0.000 3.514 396 Q HA 0.025 4.365 4.340 0.000 0.000 0.372 396 Q C 0.391 176.400 176.000 0.015 0.000 1.068 396 Q CA -0.137 55.668 55.803 0.003 0.000 1.271 396 Q CB -0.124 28.595 28.738 -0.032 0.000 0.961 396 Q HN 0.224 nan 8.270 nan 0.000 0.434 397 A N 5.256 128.090 122.820 0.024 0.000 3.026 397 A HA 0.363 4.683 4.320 0.000 0.000 0.272 397 A C 0.842 178.438 177.584 0.020 0.000 1.782 397 A CA 0.178 52.233 52.037 0.030 0.000 1.451 397 A CB -0.329 18.687 19.000 0.027 0.000 1.081 397 A HN 0.888 nan 8.150 nan 0.000 0.611 398 G N 0.032 108.841 108.800 0.015 0.000 2.443 398 G HA2 0.105 4.065 3.960 0.000 0.000 0.286 398 G HA3 0.105 4.065 3.960 0.000 0.000 0.286 398 G C 0.965 175.875 174.900 0.016 0.000 1.393 398 G CA 0.035 45.136 45.100 0.001 0.000 1.080 398 G HN 0.604 nan 8.290 nan 0.000 0.566 399 Q N -0.909 118.897 119.800 0.009 0.000 2.045 399 Q HA -0.268 4.072 4.340 0.000 0.000 0.215 399 Q C 2.498 178.527 176.000 0.048 0.000 1.026 399 Q CA 2.509 58.325 55.803 0.022 0.000 0.885 399 Q CB -1.427 27.323 28.738 0.020 0.000 0.984 399 Q HN 0.778 nan 8.270 nan 0.000 0.414 400 T N 0.389 114.998 114.554 0.090 0.000 12.429 400 T HA -0.399 3.951 4.350 0.000 0.000 0.419 400 T C 1.514 176.250 174.700 0.061 0.000 1.441 400 T CA 3.429 65.594 62.100 0.107 0.000 2.381 400 T CB -1.573 67.341 68.868 0.078 0.000 2.847 400 T HN 0.658 nan 8.240 nan 0.000 0.806 401 A N 1.814 124.652 122.820 0.031 0.000 2.009 401 A HA 0.023 4.343 4.320 0.000 0.000 0.222 401 A C 2.644 180.243 177.584 0.025 0.000 1.175 401 A CA 3.420 55.465 52.037 0.014 0.000 0.651 401 A CB -1.243 17.762 19.000 0.008 0.000 0.815 401 A HN 1.214 nan 8.150 nan 0.000 0.459 402 A N -0.561 122.282 122.820 0.037 0.000 1.872 402 A HA 0.252 4.572 4.320 0.000 0.000 0.214 402 A C 2.493 180.120 177.584 0.071 0.000 1.187 402 A CA 1.891 53.953 52.037 0.041 0.000 0.614 402 A CB -0.980 18.039 19.000 0.031 0.000 0.826 402 A HN 1.148 nan 8.150 nan 0.000 0.442 403 A N -0.656 122.231 122.820 0.112 0.000 2.015 403 A HA 0.091 4.411 4.320 0.000 0.000 0.219 403 A C 2.067 179.776 177.584 0.209 0.000 1.163 403 A CA 1.469 53.636 52.037 0.216 0.000 0.646 403 A CB -0.675 18.518 19.000 0.321 0.000 0.806 403 A HN 0.355 nan 8.150 nan 0.000 0.448 404 V N -0.578 119.378 119.914 0.071 0.000 2.759 404 V HA -0.176 3.944 4.120 0.000 0.000 0.256 404 V C 2.767 178.872 176.094 0.017 0.000 1.080 404 V CA 1.732 64.020 62.300 -0.020 0.000 1.101 404 V CB -0.666 31.123 31.823 -0.057 0.000 0.698 404 V HN 0.614 nan 8.190 nan 0.000 0.477 405 A N -0.616 122.235 122.820 0.053 0.000 1.956 405 A HA 0.087 4.407 4.320 0.000 0.000 0.212 405 A C 2.068 179.706 177.584 0.090 0.000 1.188 405 A CA 0.559 52.628 52.037 0.054 0.000 0.675 405 A CB -0.291 18.731 19.000 0.037 0.000 0.845 405 A HN 0.370 nan 8.150 nan 0.000 0.455 406 L N -0.257 121.039 121.223 0.123 0.000 2.362 406 L HA -0.054 4.286 4.340 0.000 0.000 0.219 406 L C 2.183 179.209 176.870 0.259 0.000 1.134 406 L CA 1.918 56.841 54.840 0.138 0.000 0.807 406 L CB -0.881 41.237 42.059 0.099 0.000 0.927 406 L HN 0.377 nan 8.230 nan 0.000 0.447 407 A N -0.603 122.410 122.820 0.321 0.000 1.898 407 A HA -0.149 4.171 4.320 0.000 0.000 0.214 407 A C 2.091 179.844 177.584 0.282 0.000 1.183 407 A CA 0.769 53.030 52.037 0.372 0.000 0.622 407 A CB -0.251 18.741 19.000 -0.013 0.000 0.824 407 A HN 0.550 nan 8.150 nan 0.000 0.444 408 Q N -0.504 119.393 119.800 0.161 0.000 2.050 408 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 408 Q C 2.356 178.438 176.000 0.136 0.000 0.980 408 Q CA 1.419 57.305 55.803 0.138 0.000 0.840 408 Q CB -0.350 28.435 28.738 0.077 0.000 0.898 408 Q HN 0.653 nan 8.270 nan 0.000 0.424 409 A N 0.544 123.426 122.820 0.103 0.000 2.067 409 A HA -0.131 4.189 4.320 0.000 0.000 0.219 409 A C 1.905 179.510 177.584 0.034 0.000 1.158 409 A CA 0.994 53.067 52.037 0.060 0.000 0.661 409 A CB -0.360 18.663 19.000 0.039 0.000 0.801 409 A HN 0.359 nan 8.150 nan 0.000 0.452 410 M N -2.223 117.421 119.600 0.074 0.000 2.447 410 M HA 0.215 4.695 4.480 0.000 0.000 0.264 410 M C -0.739 175.348 176.300 -0.356 0.000 1.095 410 M CA 1.010 56.264 55.300 -0.075 0.000 1.125 410 M CB 0.378 33.035 32.600 0.095 0.000 1.389 410 M HN 0.263 nan 8.290 nan 0.000 0.459 411 F N -0.134 119.883 119.950 0.112 0.000 2.872 411 F HA 0.323 4.850 4.527 0.000 0.000 0.365 411 F C -0.243 175.609 175.800 0.086 0.000 1.296 411 F CA -1.102 56.971 58.000 0.121 0.000 1.199 411 F CB 0.192 39.274 39.000 0.137 0.000 1.687 411 F HN -0.319 nan 8.300 nan 0.000 0.604 412 V N 0.000 120.007 119.914 0.154 0.000 2.409 412 V HA 0.000 4.120 4.120 0.000 0.000 0.244 412 V CA 0.000 62.368 62.300 0.113 0.000 1.235 412 V CB 0.000 31.863 31.823 0.067 0.000 1.184 412 V HN 0.000 nan 8.190 nan 0.000 0.556