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 3i27_1_B DATA FIRST_RESID 16 DATA SEQUENCE TPVTPYYGPG HITFDWCGFG DSRSDcTNPQ SPMSLDIPQQ LcPKFSSKSS DATA SEQUENCE SSMFLSLHWN NHSSFVSYDY FNcGVEKVFY EGVNFSPRKQ YScWDEGVDG DATA SEQUENCE WIELKTRFYT KLYQMATTSR cIKLIQLQAP SSLPTLQAGV cRTNKQLPDN DATA SEQUENCE PRLALLSDTV PTSVQFVLPG SSGTTIcTKH LVPFcYLNHG cFTTGGScLP DATA SEQUENCE FGVSYVSDSF YYGYYDATPQ IGSTESHDYV cDYLFMEPGT YNASTVGKFL DATA SEQUENCE VYPTKSYcMD TMNITVPVQA VQSIWSEQYA SDDAIGQAcK APYcIFYNKT DATA SEQUENCE TPYTVTNGSD ANHGDDEVRM MMQGLLRNSS cISPQGSTPL ALYSTEMIYE DATA SEQUENCE PNYGScPQFY KLFD 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.726 174.700 0.043 0.000 1.109 16 T CA 0.000 62.110 62.100 0.017 0.000 1.349 16 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 17 P HA 0.407 nan 4.420 nan 0.000 0.268 17 P C -0.096 177.217 177.300 0.023 0.000 1.205 17 P CA -0.530 62.598 63.100 0.046 0.000 0.771 17 P CB 0.557 32.205 31.700 -0.088 0.000 0.858 18 V N 0.029 119.978 119.914 0.057 0.000 2.834 18 V HA 0.635 4.456 4.120 -0.499 0.000 0.313 18 V C -0.154 175.975 176.094 0.057 0.000 1.060 18 V CA -0.365 61.959 62.300 0.040 0.000 0.989 18 V CB 1.634 33.473 31.823 0.028 0.000 1.041 18 V HN 0.459 nan 8.190 nan 0.000 0.459 19 T N 4.626 119.210 114.554 0.050 0.000 2.771 19 T HA 0.531 4.582 4.350 -0.499 0.000 0.281 19 T C -2.576 172.163 174.700 0.064 0.000 0.982 19 T CA -0.811 61.323 62.100 0.056 0.000 0.978 19 T CB 1.224 70.118 68.868 0.043 0.000 0.930 19 T HN 0.764 nan 8.240 nan 0.000 0.447 20 P HA 0.064 nan 4.420 nan 0.000 0.266 20 P C -1.114 176.242 177.300 0.093 0.000 1.195 20 P CA -0.321 62.822 63.100 0.072 0.000 0.768 20 P CB 0.239 31.979 31.700 0.066 0.000 0.838 21 Y N 3.448 123.742 120.300 -0.011 0.000 2.425 21 Y HA 0.230 4.480 4.550 -0.500 0.000 0.347 21 Y C -0.220 175.668 175.900 -0.021 0.000 0.976 21 Y CA -0.735 57.353 58.100 -0.021 0.000 1.190 21 Y CB -0.051 38.366 38.460 -0.071 0.000 1.136 21 Y HN 0.336 nan 8.280 nan 0.000 0.517 22 Y N 6.143 126.153 120.300 -0.485 0.000 2.605 22 Y HA 0.435 4.686 4.550 -0.499 0.000 0.336 22 Y C 0.457 176.154 175.900 -0.339 0.000 1.111 22 Y CA 1.026 58.944 58.100 -0.304 0.000 1.422 22 Y CB -0.185 38.114 38.460 -0.268 0.000 1.193 22 Y HN 0.852 nan 8.280 nan 0.000 0.526 23 G N 6.093 114.321 108.800 -0.953 0.000 2.361 23 G HA2 0.058 3.718 3.960 -0.499 0.000 0.305 23 G HA3 0.058 3.718 3.960 -0.499 0.000 0.305 23 G C -3.381 170.796 174.900 -1.205 0.000 1.367 23 G CA -1.199 43.263 45.100 -1.063 0.000 0.951 23 G HN 0.443 nan 8.290 nan 0.000 0.615 24 P HA 0.533 nan 4.420 nan 0.000 0.273 24 P C 0.492 177.554 177.300 -0.395 0.000 1.250 24 P CA 0.721 63.379 63.100 -0.737 0.000 0.793 24 P CB 1.548 33.006 31.700 -0.402 0.000 1.011 25 G N -0.363 108.271 108.800 -0.277 0.000 2.663 25 G HA2 0.662 4.323 3.960 -0.499 0.000 0.299 25 G HA3 0.662 4.323 3.960 -0.499 0.000 0.299 25 G C -1.912 172.813 174.900 -0.293 0.000 1.372 25 G CA -0.722 44.181 45.100 -0.329 0.000 0.781 25 G HN 0.907 nan 8.290 nan 0.000 0.491 26 H N -2.431 116.410 119.070 -0.381 0.000 3.046 26 H HA 0.605 4.861 4.556 -0.499 0.000 0.363 26 H C -0.160 175.079 175.328 -0.149 0.000 1.203 26 H CA -0.982 54.885 56.048 -0.302 0.000 1.169 26 H CB 1.281 30.635 29.762 -0.679 0.000 1.851 26 H HN 0.315 nan 8.280 nan 0.000 0.546 27 I N 0.706 121.320 120.570 0.072 0.000 2.867 27 I HA 0.038 3.908 4.170 -0.499 0.000 0.265 27 I C 0.744 176.956 176.117 0.159 0.000 1.162 27 I CA 1.120 62.458 61.300 0.063 0.000 1.471 27 I CB 0.316 38.384 38.000 0.113 0.000 1.123 27 I HN 0.852 nan 8.210 nan 0.000 0.440 28 T N -2.491 112.211 114.554 0.247 0.000 2.858 28 T HA 0.265 4.316 4.350 -0.499 0.000 0.285 28 T C 0.704 175.603 174.700 0.332 0.000 1.052 28 T CA -0.679 61.571 62.100 0.249 0.000 1.009 28 T CB 1.182 70.102 68.868 0.086 0.000 1.241 28 T HN 0.168 nan 8.240 nan 0.000 0.542 29 F N -0.025 120.066 119.950 0.234 0.000 2.307 29 F HA 0.167 4.395 4.527 -0.498 0.000 0.301 29 F C 0.830 176.690 175.800 0.100 0.000 1.076 29 F CA 0.551 58.653 58.000 0.169 0.000 1.383 29 F CB -0.689 38.353 39.000 0.070 0.000 1.055 29 F HN 0.456 nan 8.300 nan 0.000 0.526 30 D N 2.750 122.592 120.400 -0.930 0.000 2.619 30 D HA 0.056 4.397 4.640 -0.499 0.000 0.224 30 D C -0.632 175.539 176.300 -0.215 0.000 1.133 30 D CA -0.241 53.290 54.000 -0.783 0.000 1.017 30 D CB -0.498 39.760 40.800 -0.902 0.000 1.077 30 D HN 0.516 nan 8.370 nan 0.000 0.503 31 W N 2.197 123.309 121.300 -0.314 0.000 3.031 31 W HA 0.594 4.954 4.660 -0.500 0.000 0.337 31 W C -1.224 175.126 176.519 -0.282 0.000 1.187 31 W CA -1.265 55.935 57.345 -0.241 0.000 1.166 31 W CB 0.162 29.498 29.460 -0.207 0.000 1.437 31 W HN 0.202 nan 8.180 nan 0.000 0.551 32 C N 0.294 119.457 119.300 -0.227 0.000 3.171 32 C HA 1.002 5.163 4.460 -0.499 0.000 0.308 32 C C 0.072 174.714 174.990 -0.581 0.000 1.334 32 C CA -0.156 58.480 59.018 -0.638 0.000 1.473 32 C CB 1.511 28.878 27.740 -0.622 0.000 1.866 32 C HN 1.141 nan 8.230 nan 0.000 0.465 33 G N 0.122 108.270 108.800 -1.085 0.000 2.481 33 G HA2 0.791 4.452 3.960 -0.499 0.000 0.315 33 G HA3 0.791 4.452 3.960 -0.499 0.000 0.315 33 G C -1.696 172.558 174.900 -1.076 0.000 1.231 33 G CA -0.496 43.720 45.100 -1.473 0.000 0.968 33 G HN 0.649 nan 8.290 nan 0.000 0.482 34 F N 0.303 120.094 119.950 -0.264 0.000 2.507 34 F HA 0.759 4.989 4.527 -0.496 0.000 0.325 34 F C 0.719 176.829 175.800 0.515 0.000 1.116 34 F CA -0.262 57.851 58.000 0.188 0.000 0.930 34 F CB 2.786 41.817 39.000 0.052 0.000 1.146 34 F HN 0.801 nan 8.300 nan 0.000 0.447 35 G N 1.356 110.629 108.800 0.788 0.000 2.749 35 G HA2 0.585 4.246 3.960 -0.499 0.000 0.300 35 G HA3 0.585 4.246 3.960 -0.499 0.000 0.300 35 G C -1.943 173.219 174.900 0.437 0.000 1.352 35 G CA -0.657 44.794 45.100 0.585 0.000 0.789 35 G HN 0.522 nan 8.290 nan 0.000 0.509 36 D N -2.518 118.003 120.400 0.201 0.000 2.961 36 D HA 0.385 4.725 4.640 -0.499 0.000 0.257 36 D C 1.877 178.210 176.300 0.055 0.000 1.211 36 D CA 0.688 54.758 54.000 0.117 0.000 1.066 36 D CB -0.021 40.815 40.800 0.059 0.000 1.291 36 D HN 0.590 nan 8.370 nan 0.000 0.629 37 S N -0.600 115.143 115.700 0.072 0.000 2.402 37 S HA -0.254 3.916 4.470 -0.499 0.000 0.233 37 S C 1.608 176.292 174.600 0.141 0.000 1.030 37 S CA 1.035 59.304 58.200 0.115 0.000 1.003 37 S CB -0.664 62.693 63.200 0.262 0.000 0.813 37 S HN 0.452 nan 8.310 nan 0.000 0.477 38 R N 1.628 122.206 120.500 0.129 0.000 2.339 38 R HA 0.127 4.167 4.340 -0.499 0.000 0.199 38 R C 1.027 177.383 176.300 0.094 0.000 1.018 38 R CA 0.933 57.134 56.100 0.170 0.000 1.036 38 R CB -0.120 30.287 30.300 0.178 0.000 0.899 38 R HN 0.682 nan 8.270 nan 0.000 0.473 39 S N -1.238 114.462 115.700 -0.000 0.000 2.977 39 S HA 0.100 4.271 4.470 -0.499 0.000 0.250 39 S C -0.698 173.849 174.600 -0.088 0.000 1.005 39 S CA -0.819 57.282 58.200 -0.164 0.000 1.081 39 S CB 0.493 63.378 63.200 -0.526 0.000 1.018 39 S HN -0.019 nan 8.310 nan 0.000 0.539 40 D N 0.905 121.289 120.400 -0.027 0.000 2.460 40 D HA 0.380 4.721 4.640 -0.499 0.000 0.232 40 D C 0.621 176.907 176.300 -0.024 0.000 1.079 40 D CA -0.576 53.405 54.000 -0.031 0.000 0.864 40 D CB 0.838 41.609 40.800 -0.048 0.000 1.048 40 D HN 0.168 nan 8.370 nan 0.000 0.523 41 c N 1.982 120.570 118.600 -0.019 0.000 2.449 41 c HA -0.081 4.190 4.570 -0.499 0.000 0.283 41 c C 2.461 176.543 174.090 -0.013 0.000 1.453 41 c CA 1.483 57.805 56.329 -0.012 0.000 1.779 41 c CB -1.221 41.286 42.510 -0.004 0.000 1.779 41 c HN 0.793 nan 8.230 nan 0.000 0.546 42 T N -1.495 113.047 114.554 -0.020 0.000 3.085 42 T HA -0.073 3.977 4.350 -0.499 0.000 0.263 42 T C 0.711 175.396 174.700 -0.025 0.000 1.127 42 T CA 0.310 62.399 62.100 -0.019 0.000 1.103 42 T CB -0.527 68.329 68.868 -0.020 0.000 0.921 42 T HN 0.530 nan 8.240 nan 0.000 0.510 43 N N 3.081 121.761 118.700 -0.032 0.000 2.412 43 N HA 0.026 4.466 4.740 -0.499 0.000 0.258 43 N C -1.481 174.007 175.510 -0.037 0.000 1.236 43 N CA -1.161 51.864 53.050 -0.041 0.000 0.882 43 N CB 1.488 39.944 38.487 -0.053 0.000 1.066 43 N HN 0.111 nan 8.380 nan 0.000 0.465 44 P HA -0.118 nan 4.420 nan 0.000 0.221 44 P C 0.468 177.749 177.300 -0.031 0.000 1.145 44 P CA 1.217 64.299 63.100 -0.030 0.000 0.795 44 P CB 0.380 32.063 31.700 -0.029 0.000 0.775 45 Q N -0.588 119.184 119.800 -0.046 0.000 2.403 45 Q HA 0.092 4.133 4.340 -0.499 0.000 0.203 45 Q C 0.883 176.869 176.000 -0.023 0.000 0.932 45 Q CA 0.118 55.897 55.803 -0.040 0.000 0.945 45 Q CB -0.278 28.419 28.738 -0.068 0.000 1.045 45 Q HN 0.156 nan 8.270 nan 0.000 0.511 46 S N 2.755 118.443 115.700 -0.020 0.000 2.568 46 S HA 0.108 4.278 4.470 -0.499 0.000 0.282 46 S C -1.461 173.139 174.600 0.001 0.000 1.338 46 S CA -0.975 57.223 58.200 -0.005 0.000 1.045 46 S CB 0.720 63.916 63.200 -0.007 0.000 0.873 46 S HN 0.078 nan 8.310 nan 0.000 0.516 47 P HA 0.110 nan 4.420 nan 0.000 0.255 47 P C 1.130 178.448 177.300 0.030 0.000 1.248 47 P CA 0.108 63.218 63.100 0.017 0.000 0.807 47 P CB 0.125 31.834 31.700 0.015 0.000 1.150 48 M N 0.665 120.282 119.600 0.029 0.000 2.213 48 M HA -0.077 4.104 4.480 -0.499 0.000 0.263 48 M C 1.790 178.136 176.300 0.076 0.000 1.062 48 M CA 1.746 57.072 55.300 0.044 0.000 1.105 48 M CB -1.719 30.901 32.600 0.033 0.000 1.385 48 M HN 0.079 nan 8.290 nan 0.000 0.417 49 S N -0.491 115.246 115.700 0.061 0.000 2.603 49 S HA 0.211 4.381 4.470 -0.499 0.000 0.220 49 S C 0.805 175.516 174.600 0.186 0.000 0.967 49 S CA -0.223 58.041 58.200 0.107 0.000 0.920 49 S CB -0.510 62.657 63.200 -0.056 0.000 0.773 49 S HN 0.344 nan 8.310 nan 0.000 0.529 50 L N 1.732 123.027 121.223 0.120 0.000 2.375 50 L HA 0.394 4.435 4.340 -0.499 0.000 0.271 50 L C 0.494 177.441 176.870 0.127 0.000 1.107 50 L CA -0.533 54.371 54.840 0.107 0.000 0.806 50 L CB 0.705 42.789 42.059 0.042 0.000 1.146 50 L HN 0.030 nan 8.230 nan 0.000 0.447 51 D N 1.350 121.838 120.400 0.147 0.000 2.379 51 D HA 0.189 4.529 4.640 -0.499 0.000 0.208 51 D C 0.312 176.622 176.300 0.017 0.000 1.065 51 D CA 0.287 54.358 54.000 0.118 0.000 0.848 51 D CB 0.450 41.405 40.800 0.258 0.000 0.949 51 D HN 0.413 nan 8.370 nan 0.000 0.509 52 I N -2.402 118.158 120.570 -0.017 0.000 2.822 52 I HA 0.563 4.434 4.170 -0.499 0.000 0.312 52 I C -2.591 173.515 176.117 -0.019 0.000 1.011 52 I CA -2.666 58.599 61.300 -0.058 0.000 1.105 52 I CB 1.402 39.290 38.000 -0.186 0.000 1.291 52 I HN -0.400 nan 8.210 nan 0.000 0.474 53 P HA 0.067 nan 4.420 nan 0.000 0.271 53 P C 0.116 177.431 177.300 0.024 0.000 1.220 53 P CA -0.033 63.080 63.100 0.021 0.000 0.768 53 P CB 0.863 32.585 31.700 0.036 0.000 0.848 54 Q N 3.032 122.843 119.800 0.018 0.000 2.133 54 Q HA -0.300 3.741 4.340 -0.499 0.000 0.208 54 Q C 1.716 177.734 176.000 0.030 0.000 0.991 54 Q CA 1.728 57.541 55.803 0.016 0.000 0.867 54 Q CB -0.048 28.700 28.738 0.015 0.000 0.911 54 Q HN 0.485 nan 8.270 nan 0.000 0.417 55 Q N -0.293 119.533 119.800 0.042 0.000 2.436 55 Q HA -0.117 3.924 4.340 -0.499 0.000 0.209 55 Q C 1.490 177.540 176.000 0.082 0.000 0.965 55 Q CA 0.896 56.731 55.803 0.052 0.000 0.910 55 Q CB -0.040 28.729 28.738 0.051 0.000 0.980 55 Q HN 0.501 nan 8.270 nan 0.000 0.491 56 L N -0.187 121.106 121.223 0.115 0.000 2.567 56 L HA 0.073 4.113 4.340 -0.499 0.000 0.225 56 L C 2.152 179.130 176.870 0.180 0.000 1.119 56 L CA -0.371 54.587 54.840 0.197 0.000 0.871 56 L CB -0.227 42.040 42.059 0.348 0.000 1.036 56 L HN 0.205 nan 8.230 nan 0.000 0.459 57 c N 1.362 120.012 118.600 0.083 0.000 2.391 57 c HA -0.136 4.135 4.570 -0.499 0.000 0.276 57 c C 0.273 174.413 174.090 0.083 0.000 1.217 57 c CA 1.046 57.413 56.329 0.063 0.000 1.766 57 c CB -1.336 41.185 42.510 0.019 0.000 2.046 57 c HN 0.391 nan 8.230 nan 0.000 0.475 58 P HA -0.082 nan 4.420 nan 0.000 0.225 58 P C 1.348 178.587 177.300 -0.101 0.000 1.148 58 P CA 1.251 64.337 63.100 -0.023 0.000 0.779 58 P CB -0.149 31.530 31.700 -0.035 0.000 0.780 59 K N -1.701 118.626 120.400 -0.122 0.000 2.418 59 K HA 0.126 4.147 4.320 -0.499 0.000 0.195 59 K C 0.323 176.670 176.600 -0.421 0.000 1.035 59 K CA 0.265 56.290 56.287 -0.436 0.000 1.003 59 K CB -0.152 31.825 32.500 -0.871 0.000 0.793 59 K HN 0.234 nan 8.250 nan 0.000 0.494 60 F N 0.135 119.945 119.950 -0.234 0.000 2.450 60 F HA 0.206 4.434 4.527 -0.498 0.000 0.332 60 F C 0.652 176.379 175.800 -0.122 0.000 1.093 60 F CA -0.827 57.078 58.000 -0.158 0.000 1.003 60 F CB 1.741 40.736 39.000 -0.009 0.000 1.151 60 F HN -0.352 nan 8.300 nan 0.000 0.474 61 S N 2.361 118.076 115.700 0.026 0.000 2.423 61 S HA 0.695 4.866 4.470 -0.499 0.000 0.317 61 S C -0.856 173.978 174.600 0.389 0.000 1.065 61 S CA -0.160 58.164 58.200 0.206 0.000 1.111 61 S CB -0.031 63.293 63.200 0.207 0.000 0.968 61 S HN 0.588 nan 8.310 nan 0.000 0.474 62 S N 3.337 119.126 115.700 0.147 0.000 2.541 62 S HA 0.677 4.848 4.470 -0.499 0.000 0.271 62 S C -1.491 172.786 174.600 -0.539 0.000 1.133 62 S CA -0.876 57.327 58.200 0.006 0.000 0.876 62 S CB 1.843 65.131 63.200 0.146 0.000 1.105 62 S HN 0.630 nan 8.310 nan 0.000 0.470 63 K N 1.486 121.582 120.400 -0.507 0.000 2.565 63 K HA 0.479 4.500 4.320 -0.499 0.000 0.249 63 K C -0.831 175.678 176.600 -0.152 0.000 0.958 63 K CA -0.353 55.608 56.287 -0.543 0.000 0.806 63 K CB 1.300 33.171 32.500 -1.048 0.000 1.194 63 K HN 0.535 nan 8.250 nan 0.000 0.434 64 S N 2.451 118.097 115.700 -0.090 0.000 2.593 64 S HA 0.044 4.215 4.470 -0.499 0.000 0.300 64 S C 0.222 174.841 174.600 0.033 0.000 1.267 64 S CA 1.105 59.307 58.200 0.003 0.000 1.065 64 S CB -0.060 63.135 63.200 -0.008 0.000 0.807 64 S HN 0.768 nan 8.310 nan 0.000 0.499 65 S N 0.435 116.185 115.700 0.083 0.000 2.929 65 S HA -0.172 3.998 4.470 -0.499 0.000 0.271 65 S C 0.403 175.075 174.600 0.120 0.000 1.295 65 S CA 1.268 59.526 58.200 0.096 0.000 1.277 65 S CB -1.151 62.085 63.200 0.059 0.000 1.557 65 S HN 0.758 nan 8.310 nan 0.000 0.666 66 S N 0.514 116.310 115.700 0.160 0.000 2.722 66 S HA 0.834 5.005 4.470 -0.499 0.000 0.292 66 S C -0.138 174.689 174.600 0.379 0.000 1.135 66 S CA 0.340 58.709 58.200 0.281 0.000 1.003 66 S CB 1.695 65.094 63.200 0.331 0.000 1.067 66 S HN 0.955 nan 8.310 nan 0.000 0.546 67 S N 1.441 117.432 115.700 0.485 0.000 2.638 67 S HA 0.428 4.599 4.470 -0.499 0.000 0.274 67 S C 0.665 175.518 174.600 0.422 0.000 1.157 67 S CA -0.804 57.678 58.200 0.469 0.000 0.826 67 S CB 0.836 64.300 63.200 0.440 0.000 1.139 67 S HN 0.644 nan 8.310 nan 0.000 0.474 68 M N 0.330 120.038 119.600 0.179 0.000 2.175 68 M HA 0.085 4.265 4.480 -0.499 0.000 0.264 68 M C 1.674 178.002 176.300 0.047 0.000 1.063 68 M CA 1.543 56.877 55.300 0.057 0.000 1.119 68 M CB -0.492 32.108 32.600 0.000 0.000 1.377 68 M HN 0.776 nan 8.290 nan 0.000 0.415 69 F N 1.297 121.092 119.950 -0.258 0.000 2.113 69 F HA -0.180 4.047 4.527 -0.501 0.000 0.297 69 F C 2.039 177.716 175.800 -0.206 0.000 1.103 69 F CA 1.449 58.977 58.000 -0.786 0.000 1.248 69 F CB -0.491 38.260 39.000 -0.416 0.000 0.999 69 F HN -0.021 nan 8.300 nan 0.000 0.475 70 L N -0.641 120.636 121.223 0.089 0.000 2.042 70 L HA -0.223 3.817 4.340 -0.499 0.000 0.210 70 L C 2.319 179.357 176.870 0.281 0.000 1.076 70 L CA 1.987 56.986 54.840 0.266 0.000 0.749 70 L CB -0.606 41.705 42.059 0.420 0.000 0.893 70 L HN 0.101 nan 8.230 nan 0.000 0.432 71 S N -0.243 115.600 115.700 0.238 0.000 2.428 71 S HA -0.118 4.053 4.470 -0.499 0.000 0.230 71 S C 1.684 176.286 174.600 0.003 0.000 1.014 71 S CA 1.047 59.384 58.200 0.229 0.000 0.957 71 S CB -0.245 63.210 63.200 0.425 0.000 0.784 71 S HN 0.387 nan 8.310 nan 0.000 0.499 72 L N 1.366 122.482 121.223 -0.177 0.000 2.046 72 L HA -0.103 3.938 4.340 -0.499 0.000 0.208 72 L C 1.996 178.594 176.870 -0.454 0.000 1.077 72 L CA 1.964 56.566 54.840 -0.395 0.000 0.747 72 L CB -0.483 41.231 42.059 -0.576 0.000 0.896 72 L HN 0.316 nan 8.230 nan 0.000 0.432 73 H N -2.475 116.344 119.070 -0.418 0.000 2.486 73 H HA 0.104 4.365 4.556 -0.491 0.000 0.287 73 H C -0.179 174.699 175.328 -0.751 0.000 1.010 73 H CA 0.423 56.038 56.048 -0.720 0.000 1.324 73 H CB 0.203 29.201 29.762 -1.273 0.000 1.446 73 H HN 0.260 nan 8.280 nan 0.000 0.537 74 W N 1.781 123.030 121.300 -0.084 0.000 2.736 74 W HA 0.252 4.621 4.660 -0.486 0.000 0.335 74 W C 0.002 176.507 176.519 -0.023 0.000 1.059 74 W CA -0.764 56.534 57.345 -0.079 0.000 1.226 74 W CB 1.102 30.456 29.460 -0.176 0.000 1.416 74 W HN -0.050 nan 8.180 nan 0.000 0.505 75 N N 1.315 120.124 118.700 0.182 0.000 2.443 75 N HA 0.118 4.559 4.740 -0.499 0.000 0.294 75 N C -0.087 175.399 175.510 -0.039 0.000 1.289 75 N CA -0.352 52.720 53.050 0.036 0.000 0.966 75 N CB 0.058 38.510 38.487 -0.059 0.000 1.122 75 N HN 0.240 nan 8.380 nan 0.000 0.569 76 N N 1.091 119.694 118.700 -0.161 0.000 2.475 76 N HA 0.102 4.543 4.740 -0.499 0.000 0.267 76 N C -0.459 174.777 175.510 -0.457 0.000 1.169 76 N CA 0.521 53.483 53.050 -0.148 0.000 0.947 76 N CB 0.177 38.619 38.487 -0.075 0.000 1.061 76 N HN 0.380 nan 8.380 nan 0.000 0.466 77 H N -0.974 118.166 119.070 0.117 0.000 2.960 77 H HA 0.168 4.423 4.556 -0.501 0.000 0.338 77 H C 1.074 176.481 175.328 0.132 0.000 1.261 77 H CA -0.489 55.618 56.048 0.097 0.000 1.136 77 H CB 0.889 30.671 29.762 0.034 0.000 1.875 77 H HN 0.468 nan 8.280 nan 0.000 0.550 78 S N 0.575 116.417 115.700 0.236 0.000 2.368 78 S HA -0.198 3.972 4.470 -0.499 0.000 0.226 78 S C 1.403 176.052 174.600 0.082 0.000 1.044 78 S CA 1.868 60.139 58.200 0.119 0.000 1.062 78 S CB -0.526 62.719 63.200 0.075 0.000 0.931 78 S HN 0.588 nan 8.310 nan 0.000 0.440 79 S N 0.095 115.849 115.700 0.090 0.000 2.537 79 S HA 0.530 4.701 4.470 -0.499 0.000 0.246 79 S C -0.632 173.715 174.600 -0.422 0.000 1.036 79 S CA -0.928 57.177 58.200 -0.158 0.000 1.041 79 S CB -0.642 62.391 63.200 -0.277 0.000 0.799 79 S HN 0.335 nan 8.310 nan 0.000 0.456 80 F N 0.944 120.840 119.950 -0.090 0.000 2.553 80 F HA 0.470 4.698 4.527 -0.498 0.000 0.335 80 F C -0.502 175.298 175.800 -0.000 0.000 1.148 80 F CA -1.068 56.875 58.000 -0.094 0.000 0.963 80 F CB 1.982 40.899 39.000 -0.138 0.000 1.217 80 F HN -0.104 nan 8.300 nan 0.000 0.441 81 V N 2.751 122.752 119.914 0.146 0.000 2.318 81 V HA 0.333 4.154 4.120 -0.499 0.000 0.271 81 V C 0.107 176.328 176.094 0.211 0.000 1.030 81 V CA -0.404 61.981 62.300 0.141 0.000 0.844 81 V CB 1.125 33.001 31.823 0.088 0.000 1.015 81 V HN 0.750 nan 8.190 nan 0.000 0.460 82 S N 4.816 120.643 115.700 0.212 0.000 2.554 82 S HA 0.670 4.841 4.470 -0.499 0.000 0.278 82 S C -1.101 173.650 174.600 0.251 0.000 1.242 82 S CA -0.349 57.996 58.200 0.243 0.000 1.051 82 S CB 0.697 64.005 63.200 0.180 0.000 0.986 82 S HN 0.647 nan 8.310 nan 0.000 0.502 83 Y N 2.279 122.641 120.300 0.102 0.000 2.457 83 Y HA 0.338 4.591 4.550 -0.495 0.000 0.343 83 Y C -0.806 175.102 175.900 0.014 0.000 0.994 83 Y CA -0.918 57.161 58.100 -0.034 0.000 1.031 83 Y CB 1.385 39.680 38.460 -0.274 0.000 1.246 83 Y HN 0.531 nan 8.280 nan 0.000 0.449 84 D N 5.650 125.677 120.400 -0.622 0.000 2.600 84 D HA 0.054 4.395 4.640 -0.499 0.000 0.226 84 D C -0.749 175.235 176.300 -0.526 0.000 1.119 84 D CA 0.554 54.295 54.000 -0.431 0.000 1.051 84 D CB -0.752 39.861 40.800 -0.312 0.000 1.106 84 D HN 0.384 nan 8.370 nan 0.000 0.491 85 Y N 0.895 121.117 120.300 -0.130 0.000 2.903 85 Y HA 0.039 4.288 4.550 -0.502 0.000 0.338 85 Y C 0.363 176.502 175.900 0.397 0.000 1.265 85 Y CA 0.500 58.768 58.100 0.279 0.000 1.532 85 Y CB 0.223 39.052 38.460 0.616 0.000 1.293 85 Y HN 0.162 nan 8.280 nan 0.000 0.609 86 F N 4.456 124.648 119.950 0.404 0.000 2.911 86 F HA 0.398 4.629 4.527 -0.494 0.000 0.349 86 F C -1.828 174.084 175.800 0.187 0.000 1.222 86 F CA -1.222 56.943 58.000 0.274 0.000 1.164 86 F CB 0.602 39.659 39.000 0.095 0.000 1.454 86 F HN 0.562 nan 8.300 nan 0.000 0.616 87 N N 3.662 122.386 118.700 0.039 0.000 2.710 87 N HA 0.671 5.112 4.740 -0.499 0.000 0.257 87 N C -1.906 173.496 175.510 -0.180 0.000 1.327 87 N CA -0.084 52.711 53.050 -0.425 0.000 0.861 87 N CB 2.494 40.541 38.487 -0.733 0.000 1.532 87 N HN 0.631 nan 8.380 nan 0.000 0.499 88 c N 0.175 118.601 118.600 -0.289 0.000 2.563 88 c HA 1.021 5.291 4.570 -0.499 0.000 0.314 88 c C 0.334 174.322 174.090 -0.170 0.000 1.199 88 c CA -0.682 55.572 56.329 -0.125 0.000 1.564 88 c CB 0.699 43.152 42.510 -0.096 0.000 2.173 88 c HN 0.760 nan 8.230 nan 0.000 0.485 89 G N 1.376 110.126 108.800 -0.082 0.000 2.503 89 G HA2 0.427 4.088 3.960 -0.499 0.000 0.305 89 G HA3 0.427 4.088 3.960 -0.499 0.000 0.305 89 G C -0.104 174.781 174.900 -0.025 0.000 1.575 89 G CA -0.310 44.731 45.100 -0.097 0.000 0.890 89 G HN 0.503 nan 8.290 nan 0.000 0.612 90 V N 0.693 120.577 119.914 -0.050 0.000 2.295 90 V HA -0.032 3.789 4.120 -0.499 0.000 0.246 90 V C 1.379 177.473 176.094 -0.001 0.000 1.049 90 V CA 1.890 64.172 62.300 -0.030 0.000 1.024 90 V CB -0.510 31.274 31.823 -0.064 0.000 0.648 90 V HN 0.691 nan 8.190 nan 0.000 0.447 91 E N -0.150 120.081 120.200 0.052 0.000 2.242 91 E HA 0.571 4.622 4.350 -0.499 0.000 0.275 91 E C -0.742 175.961 176.600 0.173 0.000 1.002 91 E CA -0.476 56.003 56.400 0.131 0.000 0.841 91 E CB 1.285 31.125 29.700 0.232 0.000 1.109 91 E HN 0.350 nan 8.360 nan 0.000 0.394 92 K N 1.036 121.550 120.400 0.191 0.000 2.535 92 K HA 0.416 4.436 4.320 -0.499 0.000 0.251 92 K C -1.532 175.160 176.600 0.154 0.000 0.942 92 K CA -0.631 55.740 56.287 0.139 0.000 0.798 92 K CB 2.368 34.972 32.500 0.173 0.000 1.267 92 K HN 0.155 nan 8.250 nan 0.000 0.434 93 V N 3.773 123.716 119.914 0.047 0.000 2.409 93 V HA 0.453 4.273 4.120 -0.499 0.000 0.291 93 V C -1.027 175.128 176.094 0.102 0.000 1.020 93 V CA -0.741 61.649 62.300 0.150 0.000 0.848 93 V CB 0.593 32.517 31.823 0.169 0.000 0.990 93 V HN 0.572 nan 8.190 nan 0.000 0.430 94 F N 4.730 124.897 119.950 0.363 0.000 2.404 94 F HA 0.502 4.728 4.527 -0.503 0.000 0.354 94 F C -0.317 175.790 175.800 0.511 0.000 1.122 94 F CA -0.461 57.808 58.000 0.448 0.000 1.080 94 F CB 1.387 40.613 39.000 0.376 0.000 1.131 94 F HN 0.514 nan 8.300 nan 0.000 0.471 95 Y N 4.159 124.783 120.300 0.541 0.000 2.535 95 Y HA 0.434 4.685 4.550 -0.499 0.000 0.351 95 Y C -1.165 174.946 175.900 0.352 0.000 1.050 95 Y CA -1.212 57.131 58.100 0.405 0.000 1.168 95 Y CB -0.040 38.643 38.460 0.370 0.000 1.116 95 Y HN 0.713 nan 8.280 nan 0.000 0.654 96 E N 0.112 120.439 120.200 0.212 0.000 2.447 96 E HA 0.838 4.888 4.350 -0.499 0.000 0.279 96 E C 0.195 176.827 176.600 0.052 0.000 1.053 96 E CA -0.623 55.830 56.400 0.088 0.000 0.840 96 E CB 1.186 31.053 29.700 0.279 0.000 1.409 96 E HN 0.396 nan 8.360 nan 0.000 0.461 97 G N -0.615 108.220 108.800 0.058 0.000 3.134 97 G HA2 -0.231 3.430 3.960 -0.499 0.000 0.195 97 G HA3 -0.231 3.430 3.960 -0.499 0.000 0.195 97 G C 0.901 175.808 174.900 0.012 0.000 1.054 97 G CA 0.074 45.199 45.100 0.042 0.000 0.828 97 G HN 0.871 nan 8.290 nan 0.000 0.462 98 V N 2.123 121.914 119.914 -0.205 0.000 2.490 98 V HA -0.072 3.749 4.120 -0.499 0.000 0.250 98 V C 2.113 177.983 176.094 -0.374 0.000 1.061 98 V CA 2.629 64.636 62.300 -0.487 0.000 1.064 98 V CB -0.423 30.802 31.823 -0.998 0.000 0.670 98 V HN 0.484 nan 8.190 nan 0.000 0.461 99 N N -0.696 117.926 118.700 -0.131 0.000 2.571 99 N HA -0.033 4.408 4.740 -0.499 0.000 0.189 99 N C -0.057 175.555 175.510 0.169 0.000 1.154 99 N CA 0.571 53.666 53.050 0.076 0.000 0.907 99 N CB 0.017 38.571 38.487 0.111 0.000 0.977 99 N HN 0.571 nan 8.380 nan 0.000 0.449 100 F N 0.913 120.944 119.950 0.135 0.000 2.552 100 F HA 0.303 4.534 4.527 -0.493 0.000 0.369 100 F C -0.310 175.608 175.800 0.196 0.000 1.112 100 F CA -0.385 57.734 58.000 0.197 0.000 1.129 100 F CB 0.723 39.967 39.000 0.406 0.000 1.360 100 F HN -0.313 nan 8.300 nan 0.000 0.473 101 S N 4.496 120.231 115.700 0.058 0.000 2.732 101 S HA 0.407 4.577 4.470 -0.499 0.000 0.293 101 S C -2.137 172.511 174.600 0.079 0.000 1.159 101 S CA -1.167 57.132 58.200 0.165 0.000 0.847 101 S CB 2.075 65.406 63.200 0.219 0.000 1.169 101 S HN 0.256 nan 8.310 nan 0.000 0.501 102 P HA -0.021 nan 4.420 nan 0.000 0.222 102 P C 1.351 178.679 177.300 0.047 0.000 1.147 102 P CA 0.679 63.840 63.100 0.102 0.000 0.790 102 P CB 0.100 31.878 31.700 0.130 0.000 0.780 103 R N 0.951 121.499 120.500 0.080 0.000 2.139 103 R HA -0.187 3.854 4.340 -0.499 0.000 0.243 103 R C 2.086 178.301 176.300 -0.142 0.000 1.145 103 R CA 1.640 57.713 56.100 -0.046 0.000 0.976 103 R CB -0.323 29.866 30.300 -0.185 0.000 0.866 103 R HN 0.081 nan 8.270 nan 0.000 0.449 104 K N -0.036 120.265 120.400 -0.165 0.000 2.288 104 K HA -0.105 3.916 4.320 -0.499 0.000 0.201 104 K C 0.101 176.576 176.600 -0.208 0.000 1.048 104 K CA 0.850 56.972 56.287 -0.276 0.000 0.956 104 K CB 0.358 32.567 32.500 -0.484 0.000 0.746 104 K HN 0.133 nan 8.250 nan 0.000 0.461 105 Q N -0.953 118.770 119.800 -0.129 0.000 2.481 105 Q HA -0.278 3.762 4.340 -0.499 0.000 0.272 105 Q C -1.124 174.835 176.000 -0.068 0.000 1.157 105 Q CA 0.950 56.711 55.803 -0.071 0.000 0.935 105 Q CB -2.483 26.211 28.738 -0.074 0.000 1.338 105 Q HN 0.492 nan 8.270 nan 0.000 0.494 106 Y N 0.834 121.014 120.300 -0.200 0.000 2.335 106 Y HA 0.384 4.635 4.550 -0.498 0.000 0.331 106 Y C 0.536 176.397 175.900 -0.065 0.000 1.094 106 Y CA 0.517 58.502 58.100 -0.191 0.000 1.253 106 Y CB 0.790 39.063 38.460 -0.311 0.000 1.203 106 Y HN 0.196 nan 8.280 nan 0.000 0.508 107 S N 3.727 118.909 115.700 -0.863 0.000 2.625 107 S HA 0.427 4.597 4.470 -0.499 0.000 0.271 107 S C -0.536 173.554 174.600 -0.849 0.000 1.161 107 S CA -0.439 57.387 58.200 -0.624 0.000 0.820 107 S CB 1.323 64.507 63.200 -0.027 0.000 1.137 107 S HN 0.905 nan 8.310 nan 0.000 0.470 108 c N -0.461 117.981 118.600 -0.264 0.000 2.508 108 c HA 0.581 4.852 4.570 -0.499 0.000 0.407 108 c C 0.436 174.500 174.090 -0.044 0.000 1.494 108 c CA -0.070 56.173 56.329 -0.143 0.000 2.531 108 c CB -0.832 41.727 42.510 0.081 0.000 2.480 108 c HN 0.871 nan 8.230 nan 0.000 0.614 109 W N 1.424 122.827 121.300 0.171 0.000 1.961 109 W HA 0.377 4.738 4.660 -0.499 0.000 0.637 109 W C 1.113 177.708 176.519 0.126 0.000 1.366 109 W CA 0.335 57.779 57.345 0.165 0.000 1.140 109 W CB -0.049 29.542 29.460 0.218 0.000 3.438 109 W HN 0.015 nan 8.180 nan 0.000 0.760 110 D N 0.985 121.636 120.400 0.420 0.000 2.319 110 D HA -0.075 4.266 4.640 -0.499 0.000 0.230 110 D C 1.561 177.986 176.300 0.208 0.000 1.094 110 D CA 0.345 54.490 54.000 0.243 0.000 0.856 110 D CB -0.183 40.761 40.800 0.239 0.000 0.915 110 D HN 0.371 nan 8.370 nan 0.000 0.517 111 E N 0.882 121.227 120.200 0.243 0.000 2.358 111 E HA 0.021 4.072 4.350 -0.499 0.000 0.195 111 E C 1.155 177.874 176.600 0.197 0.000 1.010 111 E CA 0.578 57.097 56.400 0.198 0.000 0.856 111 E CB -0.321 29.480 29.700 0.169 0.000 0.795 111 E HN 0.088 nan 8.360 nan 0.000 0.504 112 G N 0.453 109.372 108.800 0.200 0.000 2.860 112 G HA2 -0.291 3.369 3.960 -0.499 0.000 0.553 112 G HA3 -0.291 3.369 3.960 -0.499 0.000 0.553 112 G C 0.715 175.765 174.900 0.250 0.000 1.439 112 G CA 0.021 45.222 45.100 0.168 0.000 0.879 112 G HN 0.101 nan 8.290 nan 0.000 0.545 113 V N 0.312 120.346 119.914 0.199 0.000 2.332 113 V HA -0.162 3.659 4.120 -0.499 0.000 0.248 113 V C 2.601 178.884 176.094 0.314 0.000 1.055 113 V CA 2.913 65.367 62.300 0.255 0.000 1.038 113 V CB -0.570 31.347 31.823 0.156 0.000 0.651 113 V HN 0.744 nan 8.190 nan 0.000 0.450 114 D N 0.440 120.974 120.400 0.224 0.000 2.178 114 D HA -0.083 4.257 4.640 -0.499 0.000 0.202 114 D C 2.207 178.623 176.300 0.194 0.000 0.974 114 D CA 1.401 55.516 54.000 0.193 0.000 0.841 114 D CB -0.542 40.337 40.800 0.133 0.000 0.953 114 D HN 0.473 nan 8.370 nan 0.000 0.478 115 G N -0.176 108.743 108.800 0.198 0.000 2.440 115 G HA2 -0.257 3.404 3.960 -0.499 0.000 0.218 115 G HA3 -0.257 3.404 3.960 -0.499 0.000 0.218 115 G C 1.363 176.315 174.900 0.085 0.000 1.154 115 G CA 0.408 45.577 45.100 0.115 0.000 0.767 115 G HN 0.283 nan 8.290 nan 0.000 0.552 116 W N 0.198 121.661 121.300 0.273 0.000 2.518 116 W HA 0.195 4.553 4.660 -0.504 0.000 0.273 116 W C 2.330 179.030 176.519 0.302 0.000 1.247 116 W CA -0.308 57.261 57.345 0.373 0.000 1.288 116 W CB 0.046 29.891 29.460 0.642 0.000 1.107 116 W HN 0.042 nan 8.180 nan 0.000 0.586 117 I N 0.326 121.156 120.570 0.433 0.000 2.315 117 I HA -0.235 3.636 4.170 -0.499 0.000 0.248 117 I C 2.231 178.415 176.117 0.113 0.000 1.117 117 I CA 1.620 63.080 61.300 0.267 0.000 1.404 117 I CB -1.616 36.522 38.000 0.230 0.000 1.071 117 I HN 0.054 nan 8.210 nan 0.000 0.419 118 E N 1.592 121.848 120.200 0.093 0.000 2.058 118 E HA -0.191 3.860 4.350 -0.499 0.000 0.194 118 E C 2.280 178.877 176.600 -0.005 0.000 0.997 118 E CA 1.455 57.875 56.400 0.033 0.000 0.801 118 E CB -0.378 29.338 29.700 0.027 0.000 0.746 118 E HN 0.459 nan 8.360 nan 0.000 0.450 119 L N 0.386 121.594 121.223 -0.025 0.000 2.046 119 L HA -0.156 3.884 4.340 -0.499 0.000 0.208 119 L C 2.772 179.538 176.870 -0.174 0.000 1.077 119 L CA 1.706 56.560 54.840 0.025 0.000 0.747 119 L CB -0.658 41.360 42.059 -0.069 0.000 0.896 119 L HN 0.211 nan 8.230 nan 0.000 0.432 120 K N 0.100 120.180 120.400 -0.533 0.000 2.044 120 K HA -0.204 3.816 4.320 -0.499 0.000 0.210 120 K C 1.980 178.350 176.600 -0.382 0.000 1.049 120 K CA 2.155 57.768 56.287 -1.123 0.000 0.927 120 K CB -0.100 32.011 32.500 -0.648 0.000 0.713 120 K HN 0.224 nan 8.250 nan 0.000 0.443 121 T N 0.787 115.245 114.554 -0.161 0.000 2.746 121 T HA -0.098 3.952 4.350 -0.499 0.000 0.267 121 T C 1.844 176.483 174.700 -0.101 0.000 1.039 121 T CA 1.372 63.429 62.100 -0.071 0.000 1.142 121 T CB -0.162 68.688 68.868 -0.030 0.000 0.866 121 T HN 0.344 nan 8.240 nan 0.000 0.444 122 R N 0.023 120.473 120.500 -0.083 0.000 2.081 122 R HA -0.009 4.032 4.340 -0.499 0.000 0.235 122 R C 2.226 178.390 176.300 -0.227 0.000 1.131 122 R CA 1.388 57.468 56.100 -0.033 0.000 0.960 122 R CB -0.517 29.895 30.300 0.187 0.000 0.856 122 R HN 0.412 nan 8.270 nan 0.000 0.436 123 F N 0.508 120.027 119.950 -0.718 0.000 2.075 123 F HA -0.221 3.998 4.527 -0.513 0.000 0.297 123 F C 1.703 177.037 175.800 -0.777 0.000 1.113 123 F CA 1.326 58.684 58.000 -1.069 0.000 1.218 123 F CB -0.502 37.799 39.000 -1.164 0.000 0.984 123 F HN -0.098 nan 8.300 nan 0.000 0.472 124 Y N 1.076 120.845 120.300 -0.885 0.000 2.224 124 Y HA -0.210 4.045 4.550 -0.490 0.000 0.289 124 Y C 2.720 177.912 175.900 -1.181 0.000 1.146 124 Y CA 2.001 59.346 58.100 -1.258 0.000 1.182 124 Y CB -1.373 36.551 38.460 -0.893 0.000 0.983 124 Y HN 0.072 nan 8.280 nan 0.000 0.524 125 T N -0.245 114.020 114.554 -0.482 0.000 2.635 125 T HA -0.264 3.787 4.350 -0.499 0.000 0.267 125 T C 1.932 176.379 174.700 -0.421 0.000 1.040 125 T CA 1.958 63.895 62.100 -0.271 0.000 1.156 125 T CB -0.261 68.535 68.868 -0.120 0.000 0.863 125 T HN 0.044 nan 8.240 nan 0.000 0.430 126 K N 0.913 121.054 120.400 -0.431 0.000 2.057 126 K HA 0.045 4.065 4.320 -0.499 0.000 0.206 126 K C 2.052 178.382 176.600 -0.450 0.000 1.050 126 K CA 0.800 56.877 56.287 -0.349 0.000 0.935 126 K CB -0.828 31.563 32.500 -0.182 0.000 0.715 126 K HN 0.222 nan 8.250 nan 0.000 0.439 127 L N -0.020 120.732 121.223 -0.784 0.000 1.989 127 L HA -0.172 3.868 4.340 -0.499 0.000 0.211 127 L C 1.804 178.382 176.870 -0.487 0.000 1.071 127 L CA 1.831 56.184 54.840 -0.811 0.000 0.749 127 L CB -0.806 40.411 42.059 -1.403 0.000 0.890 127 L HN 0.216 nan 8.230 nan 0.000 0.431 128 Y N 0.141 120.163 120.300 -0.463 0.000 2.181 128 Y HA -0.229 4.024 4.550 -0.495 0.000 0.288 128 Y C 2.743 178.528 175.900 -0.192 0.000 1.146 128 Y CA 1.444 59.373 58.100 -0.286 0.000 1.164 128 Y CB -1.205 37.202 38.460 -0.088 0.000 0.982 128 Y HN 0.371 nan 8.280 nan 0.000 0.515 129 Q N -0.587 119.052 119.800 -0.269 0.000 2.030 129 Q HA -0.223 3.818 4.340 -0.499 0.000 0.204 129 Q C 2.336 178.277 176.000 -0.099 0.000 0.986 129 Q CA 2.065 57.667 55.803 -0.335 0.000 0.843 129 Q CB -0.341 28.092 28.738 -0.508 0.000 0.904 129 Q HN 0.474 nan 8.270 nan 0.000 0.420 130 M N -0.242 119.312 119.600 -0.077 0.000 2.159 130 M HA -0.136 4.044 4.480 -0.499 0.000 0.263 130 M C 2.296 178.622 176.300 0.044 0.000 1.063 130 M CA 1.272 56.591 55.300 0.031 0.000 1.110 130 M CB -0.261 32.366 32.600 0.044 0.000 1.374 130 M HN 0.250 nan 8.290 nan 0.000 0.411 131 A N 0.475 123.312 122.820 0.029 0.000 2.024 131 A HA -0.163 3.857 4.320 -0.499 0.000 0.220 131 A C 2.194 179.849 177.584 0.119 0.000 1.164 131 A CA 2.087 54.184 52.037 0.100 0.000 0.643 131 A CB -1.281 17.831 19.000 0.187 0.000 0.806 131 A HN 0.621 nan 8.150 nan 0.000 0.451 132 T N -2.726 111.889 114.554 0.103 0.000 3.007 132 T HA -0.076 3.974 4.350 -0.499 0.000 0.270 132 T C 1.220 175.955 174.700 0.058 0.000 1.107 132 T CA 1.813 63.965 62.100 0.087 0.000 1.118 132 T CB -0.762 68.163 68.868 0.096 0.000 0.889 132 T HN 0.660 nan 8.240 nan 0.000 0.506 133 T N -1.329 113.264 114.554 0.066 0.000 3.296 133 T HA 0.535 4.585 4.350 -0.499 0.000 0.285 133 T C 0.009 174.750 174.700 0.068 0.000 1.014 133 T CA -0.685 61.451 62.100 0.061 0.000 0.920 133 T CB 0.145 69.054 68.868 0.069 0.000 1.143 133 T HN 0.211 nan 8.240 nan 0.000 0.522 134 S N 0.374 116.116 115.700 0.071 0.000 2.599 134 S HA 0.623 4.793 4.470 -0.499 0.000 0.294 134 S C 0.538 175.182 174.600 0.073 0.000 1.094 134 S CA -1.082 57.161 58.200 0.071 0.000 0.931 134 S CB 3.075 66.320 63.200 0.075 0.000 1.093 134 S HN 0.361 nan 8.310 nan 0.000 0.488 135 R N -0.133 120.409 120.500 0.070 0.000 2.121 135 R HA 0.312 4.353 4.340 -0.499 0.000 0.206 135 R C -0.196 176.162 176.300 0.098 0.000 1.094 135 R CA 0.601 56.739 56.100 0.063 0.000 1.055 135 R CB -0.092 30.231 30.300 0.038 0.000 0.964 135 R HN 0.662 nan 8.270 nan 0.000 0.473 136 c N 1.488 120.161 118.600 0.121 0.000 2.341 136 c HA 0.574 4.844 4.570 -0.499 0.000 0.338 136 c C -0.239 173.991 174.090 0.232 0.000 1.257 136 c CA -0.701 55.742 56.329 0.192 0.000 1.883 136 c CB 0.649 43.292 42.510 0.221 0.000 2.334 136 c HN 0.401 nan 8.230 nan 0.000 0.524 137 I N 3.059 123.840 120.570 0.351 0.000 2.478 137 I HA 0.452 4.322 4.170 -0.499 0.000 0.287 137 I C -0.368 176.071 176.117 0.536 0.000 1.042 137 I CA -0.289 61.222 61.300 0.352 0.000 1.067 137 I CB 1.338 39.479 38.000 0.236 0.000 1.233 137 I HN 0.567 nan 8.210 nan 0.000 0.431 138 K N 6.361 127.017 120.400 0.426 0.000 2.541 138 K HA 0.446 4.467 4.320 -0.499 0.000 0.250 138 K C -1.698 175.014 176.600 0.187 0.000 0.950 138 K CA -0.763 55.718 56.287 0.323 0.000 0.805 138 K CB 2.044 34.531 32.500 -0.023 0.000 1.166 138 K HN 0.442 nan 8.250 nan 0.000 0.430 139 L N 7.125 128.427 121.223 0.132 0.000 2.313 139 L HA 0.440 4.480 4.340 -0.499 0.000 0.282 139 L C -0.715 176.057 176.870 -0.164 0.000 1.092 139 L CA 0.053 54.759 54.840 -0.223 0.000 0.831 139 L CB 0.373 42.266 42.059 -0.277 0.000 1.159 139 L HN 0.607 nan 8.230 nan 0.000 0.442 140 I N 1.545 122.011 120.570 -0.174 0.000 2.785 140 I HA 0.541 4.412 4.170 -0.499 0.000 0.302 140 I C -0.733 175.311 176.117 -0.121 0.000 1.069 140 I CA -0.932 60.294 61.300 -0.123 0.000 1.045 140 I CB 1.839 39.794 38.000 -0.075 0.000 1.236 140 I HN 0.408 nan 8.210 nan 0.000 0.429 141 Q N 4.237 123.979 119.800 -0.097 0.000 2.261 141 Q HA 0.534 4.575 4.340 -0.499 0.000 0.252 141 Q C -0.867 175.095 176.000 -0.063 0.000 0.915 141 Q CA -0.461 55.292 55.803 -0.083 0.000 0.915 141 Q CB 2.269 30.966 28.738 -0.067 0.000 1.204 141 Q HN 0.623 nan 8.270 nan 0.000 0.421 142 L N 1.836 123.021 121.223 -0.062 0.000 2.357 142 L HA 0.244 4.285 4.340 -0.499 0.000 0.273 142 L C 0.789 177.649 176.870 -0.017 0.000 1.080 142 L CA -0.805 54.010 54.840 -0.042 0.000 0.803 142 L CB 0.721 42.745 42.059 -0.059 0.000 1.174 142 L HN 0.325 nan 8.230 nan 0.000 0.443 143 Q N 1.581 121.376 119.800 -0.008 0.000 2.330 143 Q HA 0.182 4.223 4.340 -0.499 0.000 0.279 143 Q C -0.014 175.992 176.000 0.010 0.000 1.024 143 Q CA -0.200 55.601 55.803 -0.003 0.000 0.900 143 Q CB 1.245 29.978 28.738 -0.009 0.000 1.221 143 Q HN 0.698 nan 8.270 nan 0.000 0.396 144 A N 5.343 128.171 122.820 0.013 0.000 2.540 144 A HA 0.259 4.279 4.320 -0.499 0.000 0.239 144 A C -1.933 175.621 177.584 -0.051 0.000 1.061 144 A CA -0.902 51.145 52.037 0.016 0.000 0.758 144 A CB -0.479 18.536 19.000 0.025 0.000 0.991 144 A HN 0.415 nan 8.150 nan 0.000 0.502 145 P HA 0.145 nan 4.420 nan 0.000 0.267 145 P C -0.121 177.109 177.300 -0.117 0.000 1.200 145 P CA 0.074 63.071 63.100 -0.171 0.000 0.772 145 P CB 0.523 32.010 31.700 -0.355 0.000 0.855 146 S N 1.148 116.799 115.700 -0.082 0.000 2.585 146 S HA 0.144 4.314 4.470 -0.499 0.000 0.273 146 S C 0.347 174.908 174.600 -0.064 0.000 1.339 146 S CA -0.119 58.044 58.200 -0.061 0.000 1.028 146 S CB -0.200 62.972 63.200 -0.048 0.000 0.906 146 S HN 0.521 nan 8.310 nan 0.000 0.528 147 S N 0.303 115.975 115.700 -0.047 0.000 3.706 147 S HA -0.146 4.025 4.470 -0.499 0.000 0.363 147 S C 0.124 174.696 174.600 -0.045 0.000 0.999 147 S CA 0.020 58.197 58.200 -0.039 0.000 1.143 147 S CB -1.708 61.471 63.200 -0.035 0.000 0.902 147 S HN 0.586 nan 8.310 nan 0.000 0.476 148 L N 1.917 123.110 121.223 -0.050 0.000 2.485 148 L HA 0.221 4.262 4.340 -0.499 0.000 0.275 148 L C -0.656 176.201 176.870 -0.022 0.000 1.207 148 L CA -1.165 53.647 54.840 -0.048 0.000 0.855 148 L CB 0.028 42.066 42.059 -0.034 0.000 1.114 148 L HN 0.196 nan 8.230 nan 0.000 0.485 149 P HA 0.144 nan 4.420 nan 0.000 0.277 149 P C -0.712 176.590 177.300 0.003 0.000 1.271 149 P CA -0.602 62.494 63.100 -0.007 0.000 0.795 149 P CB 0.304 31.998 31.700 -0.008 0.000 1.101 150 T N 0.836 115.390 114.554 -0.000 0.000 2.867 150 T HA 0.272 4.323 4.350 -0.499 0.000 0.297 150 T C 0.202 174.905 174.700 0.006 0.000 0.989 150 T CA 0.343 62.445 62.100 0.003 0.000 1.159 150 T CB -0.458 68.409 68.868 -0.002 0.000 0.928 150 T HN 0.173 nan 8.240 nan 0.000 0.538 151 L N 3.075 124.309 121.223 0.017 0.000 2.408 151 L HA 0.466 4.507 4.340 -0.499 0.000 0.268 151 L C -0.091 176.792 176.870 0.021 0.000 0.986 151 L CA -0.875 53.979 54.840 0.023 0.000 0.820 151 L CB 2.380 44.472 42.059 0.055 0.000 1.303 151 L HN 0.565 nan 8.230 nan 0.000 0.411 152 Q N 2.375 122.183 119.800 0.014 0.000 2.271 152 Q HA 0.664 4.705 4.340 -0.499 0.000 0.258 152 Q C -0.382 175.638 176.000 0.033 0.000 0.936 152 Q CA -0.640 55.177 55.803 0.023 0.000 0.909 152 Q CB 1.989 30.739 28.738 0.020 0.000 1.253 152 Q HN 0.737 nan 8.270 nan 0.000 0.440 153 A N 3.086 125.929 122.820 0.039 0.000 2.531 153 A HA 0.406 4.427 4.320 -0.499 0.000 0.236 153 A C 0.573 178.199 177.584 0.069 0.000 1.062 153 A CA 0.542 52.605 52.037 0.044 0.000 0.760 153 A CB -0.006 19.018 19.000 0.040 0.000 0.995 153 A HN 0.888 nan 8.150 nan 0.000 0.501 154 G N -0.301 108.548 108.800 0.082 0.000 2.634 154 G HA2 0.545 4.205 3.960 -0.499 0.000 0.255 154 G HA3 0.545 4.205 3.960 -0.499 0.000 0.255 154 G C 0.011 175.009 174.900 0.163 0.000 1.205 154 G CA 0.331 45.519 45.100 0.146 0.000 0.884 154 G HN 2.003 nan 8.290 nan 0.000 0.549 155 V N -3.085 116.978 119.914 0.247 0.000 3.078 155 V HA 0.629 4.450 4.120 -0.499 0.000 0.311 155 V C -0.113 176.141 176.094 0.268 0.000 1.138 155 V CA -1.415 61.001 62.300 0.193 0.000 1.007 155 V CB 1.093 32.995 31.823 0.131 0.000 1.045 155 V HN 0.861 nan 8.190 nan 0.000 0.432 156 c N 2.467 121.120 118.600 0.087 0.000 2.536 156 c HA 0.494 4.764 4.570 -0.499 0.000 0.396 156 c C 1.881 175.733 174.090 -0.397 0.000 1.279 156 c CA -0.047 56.220 56.329 -0.102 0.000 2.148 156 c CB 0.650 43.088 42.510 -0.120 0.000 2.584 156 c HN 1.127 nan 8.230 nan 0.000 0.579 157 R N 1.730 121.598 120.500 -1.054 0.000 2.127 157 R HA -0.118 3.922 4.340 -0.499 0.000 0.238 157 R C 2.093 178.112 176.300 -0.469 0.000 1.134 157 R CA 2.456 57.985 56.100 -0.951 0.000 0.975 157 R CB -0.754 28.658 30.300 -1.480 0.000 0.865 157 R HN 0.919 nan 8.270 nan 0.000 0.447 158 T N -2.075 112.247 114.554 -0.387 0.000 3.085 158 T HA 0.038 4.089 4.350 -0.499 0.000 0.263 158 T C 0.538 175.124 174.700 -0.190 0.000 1.127 158 T CA 0.476 62.424 62.100 -0.254 0.000 1.103 158 T CB -0.293 68.415 68.868 -0.266 0.000 0.921 158 T HN 0.420 nan 8.240 nan 0.000 0.510 159 N N 0.717 119.310 118.700 -0.179 0.000 2.753 159 N HA -0.145 4.296 4.740 -0.499 0.000 0.251 159 N C -0.249 175.211 175.510 -0.082 0.000 1.097 159 N CA 1.007 53.992 53.050 -0.107 0.000 0.786 159 N CB -1.116 37.322 38.487 -0.082 0.000 1.137 159 N HN 0.632 nan 8.380 nan 0.000 0.566 160 K N 0.549 120.883 120.400 -0.109 0.000 2.140 160 K HA 0.197 4.218 4.320 -0.499 0.000 0.237 160 K C 0.752 177.371 176.600 0.031 0.000 1.045 160 K CA -0.428 55.835 56.287 -0.040 0.000 0.896 160 K CB 0.309 32.736 32.500 -0.121 0.000 1.122 160 K HN -0.066 nan 8.250 nan 0.000 0.503 161 Q N 1.834 121.698 119.800 0.107 0.000 2.281 161 Q HA 0.104 4.145 4.340 -0.499 0.000 0.267 161 Q C -1.123 174.952 176.000 0.125 0.000 1.053 161 Q CA -0.085 55.685 55.803 -0.055 0.000 0.905 161 Q CB 0.307 28.777 28.738 -0.447 0.000 1.195 161 Q HN 0.360 nan 8.270 nan 0.000 0.398 162 L N 7.397 128.640 121.223 0.032 0.000 2.490 162 L HA 0.289 4.330 4.340 -0.499 0.000 0.274 162 L C -2.172 174.633 176.870 -0.108 0.000 1.201 162 L CA -1.080 53.776 54.840 0.027 0.000 0.869 162 L CB 0.291 42.368 42.059 0.031 0.000 1.123 162 L HN 0.635 nan 8.230 nan 0.000 0.484 163 P HA 0.003 nan 4.420 nan 0.000 0.265 163 P C -0.405 176.637 177.300 -0.430 0.000 1.187 163 P CA 0.168 62.751 63.100 -0.862 0.000 0.766 163 P CB 0.450 31.685 31.700 -0.775 0.000 0.820 164 D N 0.733 120.881 120.400 -0.420 0.000 2.277 164 D HA -0.049 4.292 4.640 -0.499 0.000 0.208 164 D C 0.381 176.549 176.300 -0.221 0.000 0.962 164 D CA 1.516 55.400 54.000 -0.195 0.000 0.865 164 D CB 0.021 40.781 40.800 -0.068 0.000 0.939 164 D HN 0.336 nan 8.370 nan 0.000 0.510 165 N N 0.460 119.001 118.700 -0.266 0.000 2.430 165 N HA 0.192 4.633 4.740 -0.499 0.000 0.290 165 N C -2.840 172.619 175.510 -0.086 0.000 1.063 165 N CA -1.733 51.189 53.050 -0.213 0.000 0.883 165 N CB 2.530 40.872 38.487 -0.242 0.000 1.465 165 N HN -0.265 nan 8.380 nan 0.000 0.493 166 P HA 0.163 nan 4.420 nan 0.000 0.274 166 P C -0.660 176.501 177.300 -0.232 0.000 1.246 166 P CA -0.381 62.611 63.100 -0.181 0.000 0.795 166 P CB 0.936 32.563 31.700 -0.122 0.000 1.006 167 R N 1.215 121.465 120.500 -0.416 0.000 2.389 167 R HA 0.285 4.326 4.340 -0.499 0.000 0.295 167 R C -0.643 175.461 176.300 -0.326 0.000 1.075 167 R CA -0.512 55.320 56.100 -0.447 0.000 1.005 167 R CB -0.202 29.615 30.300 -0.805 0.000 0.987 167 R HN 0.388 nan 8.270 nan 0.000 0.452 168 L N 4.375 125.509 121.223 -0.148 0.000 2.305 168 L HA 0.652 4.693 4.340 -0.499 0.000 0.284 168 L C -1.337 175.521 176.870 -0.020 0.000 1.013 168 L CA 0.005 54.811 54.840 -0.057 0.000 0.819 168 L CB 1.513 43.594 42.059 0.037 0.000 1.227 168 L HN 0.784 nan 8.230 nan 0.000 0.417 169 A N 4.462 127.276 122.820 -0.011 0.000 2.566 169 A HA 0.840 4.861 4.320 -0.499 0.000 0.292 169 A C -1.980 175.600 177.584 -0.007 0.000 1.112 169 A CA -0.596 51.447 52.037 0.010 0.000 0.707 169 A CB 1.390 20.404 19.000 0.024 0.000 1.302 169 A HN 0.535 nan 8.150 nan 0.000 0.409 170 L N 1.111 122.318 121.223 -0.026 0.000 2.305 170 L HA 0.512 4.553 4.340 -0.499 0.000 0.284 170 L C -0.199 176.613 176.870 -0.096 0.000 1.013 170 L CA 0.085 54.860 54.840 -0.108 0.000 0.819 170 L CB 1.056 43.061 42.059 -0.090 0.000 1.227 170 L HN 0.680 nan 8.230 nan 0.000 0.417 171 L N 1.582 122.721 121.223 -0.140 0.000 2.472 171 L HA 0.233 4.273 4.340 -0.499 0.000 0.260 171 L C 1.435 178.242 176.870 -0.105 0.000 1.209 171 L CA 0.039 54.819 54.840 -0.099 0.000 0.817 171 L CB 0.587 42.585 42.059 -0.101 0.000 1.106 171 L HN 0.683 nan 8.230 nan 0.000 0.479 172 S N -0.932 114.728 115.700 -0.067 0.000 2.489 172 S HA -0.048 4.123 4.470 -0.499 0.000 0.228 172 S C 0.079 174.641 174.600 -0.064 0.000 0.995 172 S CA 0.442 58.608 58.200 -0.056 0.000 0.934 172 S CB -0.498 62.683 63.200 -0.031 0.000 0.771 172 S HN 0.818 nan 8.310 nan 0.000 0.522 173 D N 0.193 120.548 120.400 -0.075 0.000 2.654 173 D HA 0.347 4.687 4.640 -0.499 0.000 0.255 173 D C 0.306 176.547 176.300 -0.098 0.000 1.101 173 D CA -0.495 53.465 54.000 -0.067 0.000 1.116 173 D CB 0.409 41.183 40.800 -0.043 0.000 1.348 173 D HN 0.053 nan 8.370 nan 0.000 0.609 174 T N -3.229 111.281 114.554 -0.073 0.000 3.200 174 T HA 0.358 4.409 4.350 -0.499 0.000 0.284 174 T C 0.545 175.221 174.700 -0.041 0.000 1.009 174 T CA -0.184 61.868 62.100 -0.080 0.000 0.907 174 T CB -0.959 67.878 68.868 -0.052 0.000 1.120 174 T HN 0.517 nan 8.240 nan 0.000 0.534 175 V N -0.908 118.987 119.914 -0.031 0.000 2.743 175 V HA 0.725 4.546 4.120 -0.499 0.000 0.301 175 V C -2.902 173.191 176.094 -0.003 0.000 1.057 175 V CA -2.777 59.518 62.300 -0.009 0.000 1.006 175 V CB 0.730 32.549 31.823 -0.007 0.000 1.024 175 V HN -0.042 nan 8.190 nan 0.000 0.473 176 P HA 0.432 nan 4.420 nan 0.000 0.271 176 P C -0.284 177.030 177.300 0.022 0.000 1.218 176 P CA 0.371 63.488 63.100 0.028 0.000 0.780 176 P CB 0.834 32.558 31.700 0.040 0.000 0.901 177 T N 0.358 114.931 114.554 0.031 0.000 2.711 177 T HA 0.602 4.653 4.350 -0.499 0.000 0.302 177 T C -1.587 173.143 174.700 0.050 0.000 1.373 177 T CA -0.383 61.734 62.100 0.029 0.000 1.000 177 T CB 0.833 69.707 68.868 0.012 0.000 1.483 177 T HN 0.190 nan 8.240 nan 0.000 0.499 178 S N 0.186 115.911 115.700 0.043 0.000 2.536 178 S HA 0.764 4.934 4.470 -0.499 0.000 0.271 178 S C -1.140 173.477 174.600 0.028 0.000 1.134 178 S CA -0.321 57.915 58.200 0.059 0.000 0.897 178 S CB 1.238 64.471 63.200 0.056 0.000 1.094 178 S HN 1.105 nan 8.310 nan 0.000 0.473 179 V N 1.512 121.445 119.914 0.031 0.000 3.001 179 V HA 0.711 4.532 4.120 -0.499 0.000 0.314 179 V C -1.166 174.921 176.094 -0.011 0.000 1.099 179 V CA -0.844 61.436 62.300 -0.033 0.000 0.989 179 V CB 1.904 33.648 31.823 -0.132 0.000 1.040 179 V HN 0.810 nan 8.190 nan 0.000 0.434 180 Q N 2.310 122.078 119.800 -0.054 0.000 2.271 180 Q HA 0.593 4.633 4.340 -0.499 0.000 0.258 180 Q C -1.315 174.668 176.000 -0.028 0.000 0.936 180 Q CA -0.275 55.483 55.803 -0.075 0.000 0.909 180 Q CB 2.305 30.985 28.738 -0.096 0.000 1.253 180 Q HN 0.846 nan 8.270 nan 0.000 0.440 181 F N -1.028 118.867 119.950 -0.092 0.000 2.546 181 F HA 0.761 4.854 4.527 -0.723 0.000 0.320 181 F C -0.903 174.863 175.800 -0.057 0.000 1.076 181 F CA -1.304 56.632 58.000 -0.107 0.000 0.928 181 F CB 0.951 39.868 39.000 -0.138 0.000 1.189 181 F HN 0.097 nan 8.300 nan 0.000 0.465 182 V N 4.254 124.231 119.914 0.105 0.000 2.384 182 V HA 0.353 4.174 4.120 -0.499 0.000 0.287 182 V C -0.194 175.914 176.094 0.023 0.000 1.020 182 V CA -0.770 61.538 62.300 0.014 0.000 0.850 182 V CB 1.488 33.298 31.823 -0.021 0.000 0.987 182 V HN 0.723 nan 8.190 nan 0.000 0.436 183 L N 8.234 129.430 121.223 -0.044 0.000 2.255 183 L HA 0.426 4.466 4.340 -0.499 0.000 0.289 183 L C -2.116 174.652 176.870 -0.169 0.000 1.046 183 L CA -1.575 53.065 54.840 -0.333 0.000 0.816 183 L CB 1.555 43.214 42.059 -0.666 0.000 1.197 183 L HN 0.409 nan 8.230 nan 0.000 0.427 184 P HA 0.080 nan 4.420 nan 0.000 0.274 184 P C 0.667 178.069 177.300 0.170 0.000 1.231 184 P CA -0.306 62.833 63.100 0.065 0.000 0.790 184 P CB 1.283 33.013 31.700 0.050 0.000 0.951 185 G N 0.649 109.505 108.800 0.093 0.000 2.598 185 G HA2 0.045 3.705 3.960 -0.499 0.000 0.215 185 G HA3 0.045 3.705 3.960 -0.499 0.000 0.215 185 G C 0.285 175.214 174.900 0.048 0.000 1.131 185 G CA 0.436 45.583 45.100 0.079 0.000 0.785 185 G HN 0.761 nan 8.290 nan 0.000 0.539 186 S N -2.109 113.615 115.700 0.040 0.000 2.588 186 S HA 0.645 4.816 4.470 -0.499 0.000 0.269 186 S C -1.141 173.459 174.600 -0.000 0.000 1.157 186 S CA -0.466 57.741 58.200 0.012 0.000 0.824 186 S CB 1.993 65.197 63.200 0.006 0.000 1.126 186 S HN 0.366 nan 8.310 nan 0.000 0.464 187 S N 0.531 116.212 115.700 -0.032 0.000 2.776 187 S HA 0.660 4.831 4.470 -0.499 0.000 0.284 187 S C 0.779 175.324 174.600 -0.091 0.000 1.160 187 S CA 0.549 58.710 58.200 -0.065 0.000 1.051 187 S CB 0.213 63.355 63.200 -0.096 0.000 1.037 187 S HN 2.529 nan 8.310 nan 0.000 0.485 188 G N 4.113 112.871 108.800 -0.070 0.000 2.651 188 G HA2 -0.367 3.293 3.960 -0.499 0.000 0.315 188 G HA3 -0.367 3.293 3.960 -0.499 0.000 0.315 188 G C 0.920 175.806 174.900 -0.024 0.000 1.258 188 G CA 1.236 46.303 45.100 -0.054 0.000 1.002 188 G HN 1.793 nan 8.290 nan 0.000 0.551 189 T N -1.942 112.610 114.554 -0.003 0.000 3.086 189 T HA 0.447 4.498 4.350 -0.499 0.000 0.250 189 T C 0.869 175.596 174.700 0.046 0.000 1.074 189 T CA 1.319 63.437 62.100 0.030 0.000 0.988 189 T CB 0.044 68.946 68.868 0.056 0.000 0.988 189 T HN 0.723 nan 8.240 nan 0.000 0.530 190 T N 3.886 118.453 114.554 0.022 0.000 2.806 190 T HA 0.473 4.524 4.350 -0.499 0.000 0.290 190 T C -0.019 174.688 174.700 0.012 0.000 0.966 190 T CA -0.626 61.500 62.100 0.043 0.000 1.060 190 T CB 0.702 69.582 68.868 0.021 0.000 0.927 190 T HN 0.161 nan 8.240 nan 0.000 0.485 191 I N 2.822 123.406 120.570 0.024 0.000 2.325 191 I HA 0.173 4.044 4.170 -0.499 0.000 0.291 191 I C 0.298 176.401 176.117 -0.022 0.000 1.019 191 I CA -0.663 60.641 61.300 0.007 0.000 1.302 191 I CB 0.531 38.542 38.000 0.019 0.000 1.401 191 I HN 0.716 nan 8.210 nan 0.000 0.485 192 c N 5.271 123.841 118.600 -0.049 0.000 2.192 192 c HA 0.185 4.455 4.570 -0.499 0.000 0.337 192 c C 1.927 175.949 174.090 -0.113 0.000 1.103 192 c CA -0.566 55.668 56.329 -0.158 0.000 1.581 192 c CB -1.082 41.272 42.510 -0.260 0.000 2.070 192 c HN 0.872 nan 8.230 nan 0.000 0.485 193 T N -1.117 113.381 114.554 -0.094 0.000 3.067 193 T HA 0.036 4.087 4.350 -0.499 0.000 0.261 193 T C 0.501 175.145 174.700 -0.094 0.000 1.110 193 T CA 0.551 62.627 62.100 -0.040 0.000 1.113 193 T CB 0.138 69.011 68.868 0.009 0.000 0.917 193 T HN 0.820 nan 8.240 nan 0.000 0.499 194 K N -0.370 119.879 120.400 -0.252 0.000 2.578 194 K HA 0.369 4.390 4.320 -0.499 0.000 0.287 194 K C -1.934 174.332 176.600 -0.557 0.000 1.010 194 K CA -0.956 55.075 56.287 -0.427 0.000 0.889 194 K CB 1.224 33.295 32.500 -0.715 0.000 1.514 194 K HN 0.198 nan 8.250 nan 0.000 0.424 195 H N 0.495 119.343 119.070 -0.370 0.000 2.771 195 H HA 0.335 4.823 4.556 -0.114 0.000 0.361 195 H C -1.162 174.054 175.328 -0.187 0.000 1.108 195 H CA -0.843 55.082 56.048 -0.205 0.000 1.201 195 H CB 2.581 32.241 29.762 -0.170 0.000 1.681 195 H HN 0.462 nan 8.280 nan 0.000 0.534 196 L N 3.972 125.233 121.223 0.063 0.000 2.260 196 L HA 0.374 4.415 4.340 -0.499 0.000 0.289 196 L C -1.045 175.916 176.870 0.151 0.000 1.057 196 L CA -0.575 54.338 54.840 0.121 0.000 0.811 196 L CB 0.223 42.389 42.059 0.179 0.000 1.184 196 L HN 0.274 nan 8.230 nan 0.000 0.429 197 V N 6.490 126.467 119.914 0.105 0.000 2.638 197 V HA 0.511 4.332 4.120 -0.499 0.000 0.306 197 V C -2.286 173.856 176.094 0.080 0.000 1.052 197 V CA -1.399 60.926 62.300 0.042 0.000 0.885 197 V CB 1.903 33.689 31.823 -0.062 0.000 0.999 197 V HN 0.661 nan 8.190 nan 0.000 0.424 198 P HA 0.402 nan 4.420 nan 0.000 0.288 198 P C -1.272 176.055 177.300 0.045 0.000 1.267 198 P CA -0.395 62.653 63.100 -0.087 0.000 0.815 198 P CB 1.214 32.831 31.700 -0.138 0.000 0.989 199 F N 3.818 123.622 119.950 -0.243 0.000 2.460 199 F HA 0.511 4.727 4.527 -0.518 0.000 0.341 199 F C -1.181 174.467 175.800 -0.253 0.000 1.130 199 F CA -0.294 57.531 58.000 -0.291 0.000 0.962 199 F CB 0.753 39.494 39.000 -0.431 0.000 1.171 199 F HN 0.339 nan 8.300 nan 0.000 0.436 200 c N 5.054 123.142 118.600 -0.853 0.000 2.889 200 c HA 0.867 5.138 4.570 -0.499 0.000 0.307 200 c C -1.078 172.482 174.090 -0.883 0.000 1.251 200 c CA -0.962 54.877 56.329 -0.816 0.000 1.593 200 c CB 1.191 43.303 42.510 -0.663 0.000 2.104 200 c HN 0.866 nan 8.230 nan 0.000 0.476 201 Y N -1.439 118.248 120.300 -1.022 0.000 2.689 201 Y HA 0.769 5.016 4.550 -0.505 0.000 0.333 201 Y C -1.713 173.415 175.900 -1.287 0.000 1.208 201 Y CA -1.581 55.898 58.100 -1.035 0.000 1.055 201 Y CB 0.496 38.378 38.460 -0.964 0.000 1.304 201 Y HN 0.473 nan 8.280 nan 0.000 0.455 202 L N 3.840 124.082 121.223 -1.636 0.000 2.265 202 L HA 0.426 4.467 4.340 -0.499 0.000 0.289 202 L C -0.353 175.861 176.870 -1.094 0.000 1.033 202 L CA -0.758 53.262 54.840 -1.367 0.000 0.814 202 L CB 0.867 42.076 42.059 -1.417 0.000 1.203 202 L HN 0.813 nan 8.230 nan 0.000 0.423 203 N N 1.794 120.103 118.700 -0.652 0.000 2.495 203 N HA 0.162 4.603 4.740 -0.499 0.000 0.294 203 N C -0.212 175.274 175.510 -0.041 0.000 1.276 203 N CA -0.527 52.319 53.050 -0.341 0.000 0.973 203 N CB 0.085 38.333 38.487 -0.399 0.000 1.143 203 N HN 0.639 nan 8.380 nan 0.000 0.589 204 H N -1.712 117.444 119.070 0.144 0.000 2.847 204 H HA 0.042 4.300 4.556 -0.497 0.000 0.336 204 H C 0.781 176.172 175.328 0.104 0.000 1.221 204 H CA 0.718 56.818 56.048 0.086 0.000 1.162 204 H CB -1.649 28.105 29.762 -0.014 0.000 1.566 204 H HN 1.161 nan 8.280 nan 0.000 0.430 205 G N -1.339 107.606 108.800 0.243 0.000 2.698 205 G HA2 -0.197 3.464 3.960 -0.499 0.000 0.225 205 G HA3 -0.197 3.464 3.960 -0.499 0.000 0.225 205 G C 0.518 175.550 174.900 0.220 0.000 1.345 205 G CA -0.424 44.781 45.100 0.176 0.000 0.871 205 G HN 1.237 nan 8.290 nan 0.000 0.540 206 c N -1.389 117.318 118.600 0.178 0.000 2.703 206 c HA 0.673 4.943 4.570 -0.499 0.000 0.411 206 c C 0.578 174.867 174.090 0.333 0.000 1.290 206 c CA -0.432 56.021 56.329 0.207 0.000 2.054 206 c CB -0.142 42.462 42.510 0.156 0.000 2.732 206 c HN 1.295 nan 8.230 nan 0.000 0.650 207 F N 1.457 121.489 119.950 0.137 0.000 2.449 207 F HA 0.434 4.664 4.527 -0.496 0.000 0.342 207 F C 0.394 176.338 175.800 0.241 0.000 1.127 207 F CA -0.215 57.840 58.000 0.091 0.000 0.975 207 F CB 1.334 40.187 39.000 -0.245 0.000 1.146 207 F HN 0.785 nan 8.300 nan 0.000 0.444 208 T N 4.668 119.276 114.554 0.090 0.000 2.727 208 T HA 0.347 4.397 4.350 -0.499 0.000 0.295 208 T C -0.193 174.662 174.700 0.259 0.000 0.915 208 T CA 0.070 62.267 62.100 0.161 0.000 1.066 208 T CB 0.581 69.486 68.868 0.061 0.000 0.891 208 T HN 0.693 nan 8.240 nan 0.000 0.516 209 T N 1.366 116.124 114.554 0.340 0.000 2.840 209 T HA 0.534 4.585 4.350 -0.499 0.000 0.317 209 T C 0.779 175.567 174.700 0.146 0.000 1.401 209 T CA 0.461 62.734 62.100 0.289 0.000 1.028 209 T CB 1.047 70.172 68.868 0.428 0.000 1.317 209 T HN 0.898 nan 8.240 nan 0.000 0.495 210 G N 0.987 109.844 108.800 0.096 0.000 2.179 210 G HA2 0.082 3.742 3.960 -0.499 0.000 0.257 210 G HA3 0.082 3.742 3.960 -0.499 0.000 0.257 210 G C 1.347 176.279 174.900 0.054 0.000 1.010 210 G CA 1.154 46.283 45.100 0.049 0.000 0.736 210 G HN 2.251 nan 8.290 nan 0.000 0.513 211 G N -2.162 106.680 108.800 0.070 0.000 2.159 211 G HA2 0.185 3.846 3.960 -0.499 0.000 0.256 211 G HA3 0.185 3.846 3.960 -0.499 0.000 0.256 211 G C 0.642 175.580 174.900 0.064 0.000 0.977 211 G CA 1.502 46.638 45.100 0.060 0.000 0.652 211 G HN 2.646 nan 8.290 nan 0.000 0.531 212 S N -2.254 113.495 115.700 0.081 0.000 2.671 212 S HA 0.610 4.781 4.470 -0.499 0.000 0.277 212 S C -0.367 174.308 174.600 0.124 0.000 1.165 212 S CA -0.226 58.025 58.200 0.086 0.000 0.822 212 S CB 1.869 65.111 63.200 0.071 0.000 1.150 212 S HN 1.273 nan 8.310 nan 0.000 0.479 213 c N 2.403 121.076 118.600 0.122 0.000 2.256 213 c HA 0.614 4.885 4.570 -0.499 0.000 0.333 213 c C -0.183 174.015 174.090 0.179 0.000 1.183 213 c CA -0.557 55.868 56.329 0.159 0.000 1.692 213 c CB -2.230 40.354 42.510 0.123 0.000 2.274 213 c HN 0.656 nan 8.230 nan 0.000 0.509 214 L N 7.815 129.194 121.223 0.260 0.000 2.343 214 L HA 0.441 4.482 4.340 -0.499 0.000 0.275 214 L C -1.963 175.058 176.870 0.251 0.000 1.056 214 L CA -1.811 53.178 54.840 0.249 0.000 0.804 214 L CB 1.282 43.509 42.059 0.279 0.000 1.203 214 L HN 0.378 nan 8.230 nan 0.000 0.440 215 P HA -0.048 nan 4.420 nan 0.000 0.266 215 P C -1.057 176.248 177.300 0.009 0.000 1.195 215 P CA 0.256 63.334 63.100 -0.037 0.000 0.768 215 P CB 0.210 31.836 31.700 -0.123 0.000 0.838 216 F N 3.217 122.999 119.950 -0.281 0.000 2.313 216 F HA 0.566 4.791 4.527 -0.504 0.000 0.369 216 F C 0.338 175.989 175.800 -0.248 0.000 1.109 216 F CA -0.000 57.811 58.000 -0.316 0.000 1.132 216 F CB 0.563 39.277 39.000 -0.477 0.000 1.291 216 F HN 0.303 nan 8.300 nan 0.000 0.496 217 G N 5.899 114.647 108.800 -0.087 0.000 2.805 217 G HA2 0.542 4.203 3.960 -0.499 0.000 0.283 217 G HA3 0.542 4.203 3.960 -0.499 0.000 0.283 217 G C -1.781 173.202 174.900 0.139 0.000 1.508 217 G CA -0.617 44.537 45.100 0.090 0.000 1.042 217 G HN 0.742 nan 8.290 nan 0.000 0.543 218 V N -0.048 120.009 119.914 0.240 0.000 3.007 218 V HA 0.991 4.812 4.120 -0.499 0.000 0.311 218 V C -0.318 175.989 176.094 0.354 0.000 1.120 218 V CA -0.751 61.691 62.300 0.237 0.000 0.980 218 V CB 1.646 33.556 31.823 0.146 0.000 1.033 218 V HN 1.412 nan 8.190 nan 0.000 0.429 219 S N 1.695 117.608 115.700 0.355 0.000 2.552 219 S HA 0.771 4.942 4.470 -0.499 0.000 0.272 219 S C -1.935 172.934 174.600 0.449 0.000 1.150 219 S CA -0.719 57.622 58.200 0.235 0.000 0.849 219 S CB 1.651 64.899 63.200 0.080 0.000 1.113 219 S HN 0.972 nan 8.310 nan 0.000 0.458 220 Y N 1.129 121.565 120.300 0.226 0.000 2.335 220 Y HA 0.709 4.997 4.550 -0.437 0.000 0.338 220 Y C 0.224 176.330 175.900 0.344 0.000 0.977 220 Y CA -1.532 56.788 58.100 0.366 0.000 1.114 220 Y CB 1.557 40.276 38.460 0.433 0.000 1.182 220 Y HN 0.926 nan 8.280 nan 0.000 0.463 221 V N 0.474 120.700 119.914 0.519 0.000 2.808 221 V HA 0.985 4.806 4.120 -0.499 0.000 0.308 221 V C -0.534 175.779 176.094 0.366 0.000 1.099 221 V CA -0.713 61.855 62.300 0.447 0.000 0.920 221 V CB 1.560 33.583 31.823 0.334 0.000 1.014 221 V HN 0.758 nan 8.190 nan 0.000 0.425 222 S N 1.228 117.133 115.700 0.343 0.000 2.851 222 S HA 0.550 4.721 4.470 -0.499 0.000 0.313 222 S C 0.244 174.897 174.600 0.089 0.000 1.163 222 S CA -0.163 58.080 58.200 0.072 0.000 0.850 222 S CB 1.752 64.822 63.200 -0.217 0.000 1.245 222 S HN 0.667 nan 8.310 nan 0.000 0.558 223 D N 1.350 121.752 120.400 0.002 0.000 2.221 223 D HA -0.014 4.327 4.640 -0.499 0.000 0.204 223 D C 1.453 177.790 176.300 0.061 0.000 0.982 223 D CA 1.895 55.907 54.000 0.020 0.000 0.857 223 D CB -0.154 40.635 40.800 -0.017 0.000 0.934 223 D HN 0.618 nan 8.370 nan 0.000 0.475 224 S N -1.709 114.051 115.700 0.101 0.000 2.730 224 S HA 0.254 4.424 4.470 -0.499 0.000 0.244 224 S C -0.093 174.688 174.600 0.301 0.000 1.022 224 S CA -0.823 57.468 58.200 0.152 0.000 1.014 224 S CB 0.171 63.443 63.200 0.120 0.000 0.963 224 S HN 0.066 nan 8.310 nan 0.000 0.540 225 F N 1.123 121.174 119.950 0.168 0.000 2.628 225 F HA 0.666 4.960 4.527 -0.388 0.000 0.309 225 F C -1.953 174.024 175.800 0.295 0.000 1.108 225 F CA -1.049 57.107 58.000 0.261 0.000 0.971 225 F CB 1.627 40.874 39.000 0.412 0.000 1.279 225 F HN 0.185 nan 8.300 nan 0.000 0.441 226 Y N 6.203 126.189 120.300 -0.524 0.000 2.401 226 Y HA 0.556 4.813 4.550 -0.488 0.000 0.330 226 Y C -2.340 173.291 175.900 -0.449 0.000 1.071 226 Y CA -0.963 56.972 58.100 -0.276 0.000 1.049 226 Y CB 1.243 39.610 38.460 -0.155 0.000 1.239 226 Y HN 0.634 nan 8.280 nan 0.000 0.437 227 Y N 4.265 123.908 120.300 -1.096 0.000 2.441 227 Y HA 0.757 5.015 4.550 -0.487 0.000 0.334 227 Y C -0.477 174.607 175.900 -1.360 0.000 1.061 227 Y CA -0.359 57.114 58.100 -1.044 0.000 1.032 227 Y CB 2.317 40.363 38.460 -0.689 0.000 1.266 227 Y HN 0.858 nan 8.280 nan 0.000 0.441 228 G N 2.601 110.651 108.800 -1.250 0.000 2.623 228 G HA2 0.430 4.091 3.960 -0.499 0.000 0.290 228 G HA3 0.430 4.091 3.960 -0.499 0.000 0.290 228 G C -2.799 171.979 174.900 -0.204 0.000 1.437 228 G CA -0.769 43.974 45.100 -0.594 0.000 0.798 228 G HN 0.570 nan 8.290 nan 0.000 0.488 229 Y N -0.062 120.212 120.300 -0.044 0.000 2.470 229 Y HA 0.739 4.989 4.550 -0.501 0.000 0.341 229 Y C -2.051 173.860 175.900 0.018 0.000 1.021 229 Y CA -1.361 56.631 58.100 -0.179 0.000 1.025 229 Y CB 2.351 40.411 38.460 -0.667 0.000 1.266 229 Y HN 0.761 nan 8.280 nan 0.000 0.448 230 Y N 5.195 124.988 120.300 -0.846 0.000 2.396 230 Y HA 0.534 4.783 4.550 -0.501 0.000 0.332 230 Y C -1.939 173.538 175.900 -0.705 0.000 1.034 230 Y CA -0.657 57.119 58.100 -0.540 0.000 1.057 230 Y CB 1.461 39.792 38.460 -0.215 0.000 1.220 230 Y HN 0.744 nan 8.280 nan 0.000 0.440 231 D N 4.020 123.942 120.400 -0.797 0.000 2.970 231 D HA 0.560 4.901 4.640 -0.499 0.000 0.230 231 D C -1.066 175.022 176.300 -0.354 0.000 1.276 231 D CA -0.040 53.726 54.000 -0.390 0.000 0.910 231 D CB 2.039 42.730 40.800 -0.180 0.000 1.590 231 D HN 0.651 nan 8.370 nan 0.000 0.551 232 A N 2.505 125.238 122.820 -0.144 0.000 2.606 232 A HA 0.280 4.300 4.320 -0.499 0.000 0.290 232 A C 0.420 178.040 177.584 0.059 0.000 1.174 232 A CA -0.243 51.783 52.037 -0.018 0.000 0.958 232 A CB 0.025 19.072 19.000 0.079 0.000 1.194 232 A HN 0.388 nan 8.150 nan 0.000 0.526 233 T N 3.761 118.349 114.554 0.057 0.000 2.871 233 T HA 0.280 4.331 4.350 -0.499 0.000 0.296 233 T C -2.482 172.257 174.700 0.065 0.000 0.998 233 T CA -0.102 62.036 62.100 0.063 0.000 1.162 233 T CB 0.367 69.271 68.868 0.060 0.000 0.947 233 T HN 0.202 nan 8.240 nan 0.000 0.536 234 P HA 0.104 nan 4.420 nan 0.000 0.269 234 P C 0.019 177.342 177.300 0.040 0.000 1.209 234 P CA -0.397 62.734 63.100 0.052 0.000 0.776 234 P CB 0.475 32.200 31.700 0.043 0.000 0.876 235 Q N 1.400 121.222 119.800 0.036 0.000 2.312 235 Q HA 0.352 4.393 4.340 -0.499 0.000 0.236 235 Q C 0.034 176.038 176.000 0.006 0.000 0.965 235 Q CA -0.215 55.596 55.803 0.013 0.000 0.894 235 Q CB 0.645 29.387 28.738 0.006 0.000 1.225 235 Q HN 0.421 nan 8.270 nan 0.000 0.478 236 I N 1.051 121.616 120.570 -0.007 0.000 2.321 236 I HA 0.314 4.185 4.170 -0.499 0.000 0.291 236 I C 1.145 177.257 176.117 -0.008 0.000 0.998 236 I CA 0.157 61.453 61.300 -0.006 0.000 1.227 236 I CB 0.977 38.970 38.000 -0.012 0.000 1.368 236 I HN 0.830 nan 8.210 nan 0.000 0.466 237 G N 4.767 113.566 108.800 -0.002 0.000 2.634 237 G HA2 -0.316 3.344 3.960 -0.499 0.000 0.309 237 G HA3 -0.316 3.344 3.960 -0.499 0.000 0.309 237 G C 0.541 175.440 174.900 -0.002 0.000 1.265 237 G CA 0.421 45.520 45.100 -0.001 0.000 0.998 237 G HN 0.550 nan 8.290 nan 0.000 0.551 238 S N 1.039 116.736 115.700 -0.004 0.000 2.583 238 S HA 0.324 4.495 4.470 -0.499 0.000 0.239 238 S C 1.698 176.290 174.600 -0.013 0.000 0.966 238 S CA 1.066 59.263 58.200 -0.004 0.000 0.973 238 S CB 0.189 63.389 63.200 -0.001 0.000 0.794 238 S HN 1.319 nan 8.310 nan 0.000 0.463 239 T N -0.822 113.719 114.554 -0.022 0.000 3.219 239 T HA 0.163 4.213 4.350 -0.499 0.000 0.249 239 T C 0.283 174.948 174.700 -0.058 0.000 1.099 239 T CA -0.312 61.767 62.100 -0.034 0.000 0.988 239 T CB -0.328 68.517 68.868 -0.038 0.000 0.999 239 T HN 0.404 nan 8.240 nan 0.000 0.550 240 E N 1.562 121.725 120.200 -0.061 0.000 2.558 240 E HA 0.180 4.230 4.350 -0.499 0.000 0.255 240 E C -0.633 175.868 176.600 -0.165 0.000 0.968 240 E CA -0.010 56.312 56.400 -0.129 0.000 0.939 240 E CB 0.156 29.802 29.700 -0.090 0.000 0.921 240 E HN 0.374 nan 8.360 nan 0.000 0.477 241 S N 4.031 119.541 115.700 -0.316 0.000 2.536 241 S HA 0.395 4.565 4.470 -0.499 0.000 0.271 241 S C -1.633 172.715 174.600 -0.420 0.000 1.134 241 S CA -0.801 57.286 58.200 -0.187 0.000 0.897 241 S CB 0.849 64.029 63.200 -0.034 0.000 1.094 241 S HN 0.553 nan 8.310 nan 0.000 0.473 242 H N 1.925 121.115 119.070 0.200 0.000 2.851 242 H HA 0.464 4.721 4.556 -0.498 0.000 0.372 242 H C -1.506 173.897 175.328 0.125 0.000 1.158 242 H CA -0.724 55.342 56.048 0.030 0.000 1.159 242 H CB 1.758 31.326 29.762 -0.325 0.000 1.757 242 H HN 0.537 nan 8.280 nan 0.000 0.546 243 D N 0.866 121.285 120.400 0.032 0.000 2.248 243 D HA 0.119 4.460 4.640 -0.499 0.000 0.246 243 D C -0.592 175.623 176.300 -0.142 0.000 1.027 243 D CA -0.457 53.559 54.000 0.027 0.000 0.853 243 D CB 1.723 42.470 40.800 -0.088 0.000 1.243 243 D HN 0.402 nan 8.370 nan 0.000 0.462 244 Y N 1.791 122.031 120.300 -0.099 0.000 2.486 244 Y HA 0.372 4.620 4.550 -0.503 0.000 0.348 244 Y C -0.734 174.880 175.900 -0.478 0.000 1.000 244 Y CA -0.090 57.865 58.100 -0.243 0.000 1.253 244 Y CB 0.388 38.923 38.460 0.125 0.000 1.140 244 Y HN 0.043 nan 8.280 nan 0.000 0.526 245 V N 5.395 124.837 119.914 -0.787 0.000 2.769 245 V HA 0.493 4.313 4.120 -0.499 0.000 0.312 245 V C -0.633 174.938 176.094 -0.871 0.000 1.061 245 V CA -0.943 60.872 62.300 -0.809 0.000 0.931 245 V CB 1.578 32.813 31.823 -0.979 0.000 1.010 245 V HN 0.854 nan 8.190 nan 0.000 0.433 246 c N 1.933 120.215 118.600 -0.530 0.000 2.712 246 c HA 0.637 4.908 4.570 -0.499 0.000 0.308 246 c C -0.918 172.974 174.090 -0.329 0.000 1.201 246 c CA -0.887 55.167 56.329 -0.457 0.000 1.554 246 c CB 1.806 44.046 42.510 -0.450 0.000 2.117 246 c HN 0.858 nan 8.230 nan 0.000 0.480 247 D N 0.387 120.621 120.400 -0.278 0.000 2.350 247 D HA 0.389 4.730 4.640 -0.499 0.000 0.245 247 D C -1.408 174.617 176.300 -0.459 0.000 1.036 247 D CA -0.146 53.742 54.000 -0.186 0.000 0.848 247 D CB 1.646 42.465 40.800 0.031 0.000 1.307 247 D HN 0.506 nan 8.370 nan 0.000 0.469 248 Y N 1.085 121.401 120.300 0.027 0.000 2.369 248 Y HA 0.354 4.600 4.550 -0.507 0.000 0.337 248 Y C 0.248 176.146 175.900 -0.003 0.000 0.961 248 Y CA -0.619 57.508 58.100 0.046 0.000 1.186 248 Y CB 1.024 39.541 38.460 0.096 0.000 1.139 248 Y HN 0.037 nan 8.280 nan 0.000 0.494 249 L N 4.045 125.306 121.223 0.063 0.000 2.322 249 L HA 0.408 4.449 4.340 -0.499 0.000 0.279 249 L C -0.464 176.497 176.870 0.151 0.000 1.036 249 L CA -0.907 53.963 54.840 0.051 0.000 0.807 249 L CB 1.462 43.513 42.059 -0.014 0.000 1.226 249 L HN 0.541 nan 8.230 nan 0.000 0.433 250 F N 4.199 124.181 119.950 0.053 0.000 2.444 250 F HA 0.469 4.726 4.527 -0.450 0.000 0.360 250 F C -0.256 175.587 175.800 0.071 0.000 1.106 250 F CA -0.141 57.899 58.000 0.067 0.000 1.170 250 F CB 0.454 39.496 39.000 0.070 0.000 1.113 250 F HN 0.369 nan 8.300 nan 0.000 0.521 251 M N 5.545 125.009 119.600 -0.228 0.000 2.386 251 M HA 0.286 4.467 4.480 -0.499 0.000 0.293 251 M C -0.741 175.436 176.300 -0.205 0.000 1.120 251 M CA -0.686 54.464 55.300 -0.249 0.000 0.909 251 M CB 2.504 34.782 32.600 -0.538 0.000 1.661 251 M HN 0.527 nan 8.290 nan 0.000 0.452 252 E N 3.433 123.645 120.200 0.020 0.000 2.373 252 E HA 0.273 4.324 4.350 -0.499 0.000 0.263 252 E C -2.235 174.484 176.600 0.199 0.000 1.073 252 E CA -1.652 54.817 56.400 0.114 0.000 0.894 252 E CB 0.410 30.228 29.700 0.197 0.000 1.008 252 E HN 0.268 nan 8.360 nan 0.000 0.420 253 P HA 0.084 nan 4.420 nan 0.000 0.267 253 P C -0.123 177.233 177.300 0.092 0.000 1.200 253 P CA 0.200 63.407 63.100 0.179 0.000 0.772 253 P CB 0.744 32.554 31.700 0.182 0.000 0.855 254 G N 0.486 109.306 108.800 0.034 0.000 2.359 254 G HA2 0.242 3.903 3.960 -0.499 0.000 0.293 254 G HA3 0.242 3.903 3.960 -0.499 0.000 0.293 254 G C -1.474 173.299 174.900 -0.211 0.000 1.300 254 G CA -0.693 44.325 45.100 -0.138 0.000 0.888 254 G HN 0.492 nan 8.290 nan 0.000 0.541 255 T N 0.433 114.756 114.554 -0.384 0.000 2.875 255 T HA 0.717 4.767 4.350 -0.499 0.000 0.284 255 T C -1.086 173.211 174.700 -0.672 0.000 0.995 255 T CA 0.166 62.041 62.100 -0.374 0.000 1.060 255 T CB 1.040 69.754 68.868 -0.256 0.000 0.967 255 T HN 0.429 nan 8.240 nan 0.000 0.476 256 Y N 0.666 120.589 120.300 -0.629 0.000 2.581 256 Y HA 0.427 4.755 4.550 -0.370 0.000 0.345 256 Y C 0.214 175.730 175.900 -0.640 0.000 1.036 256 Y CA -1.360 56.323 58.100 -0.694 0.000 1.042 256 Y CB 1.763 39.534 38.460 -1.147 0.000 1.289 256 Y HN 0.442 nan 8.280 nan 0.000 0.471 257 N N 1.148 119.773 118.700 -0.125 0.000 2.421 257 N HA 0.537 4.978 4.740 -0.499 0.000 0.285 257 N C -0.990 174.670 175.510 0.250 0.000 1.027 257 N CA -0.440 52.620 53.050 0.018 0.000 0.918 257 N CB 1.844 40.375 38.487 0.074 0.000 1.152 257 N HN 0.729 nan 8.380 nan 0.000 0.485 258 A N 1.741 124.791 122.820 0.384 0.000 2.310 258 A HA 0.477 4.498 4.320 -0.499 0.000 0.300 258 A C 0.090 177.869 177.584 0.326 0.000 1.269 258 A CA -0.248 52.098 52.037 0.515 0.000 0.909 258 A CB 0.070 19.376 19.000 0.509 0.000 1.144 258 A HN 0.502 nan 8.150 nan 0.000 0.540 259 S N 0.705 116.600 115.700 0.324 0.000 2.621 259 S HA 0.824 4.994 4.470 -0.499 0.000 0.302 259 S C 0.019 174.737 174.600 0.198 0.000 1.093 259 S CA -0.452 57.881 58.200 0.221 0.000 1.017 259 S CB 1.747 65.072 63.200 0.208 0.000 1.077 259 S HN 0.921 nan 8.310 nan 0.000 0.517 260 T N -0.390 114.247 114.554 0.138 0.000 2.923 260 T HA 0.329 4.379 4.350 -0.499 0.000 0.311 260 T C 0.737 175.494 174.700 0.095 0.000 1.183 260 T CA -0.529 61.633 62.100 0.104 0.000 1.020 260 T CB 1.108 70.003 68.868 0.045 0.000 1.165 260 T HN 0.520 nan 8.240 nan 0.000 0.482 261 V N 0.975 120.959 119.914 0.116 0.000 3.305 261 V HA 0.593 4.414 4.120 -0.499 0.000 0.269 261 V C 0.990 177.124 176.094 0.066 0.000 1.157 261 V CA 1.028 63.404 62.300 0.126 0.000 1.157 261 V CB -1.246 30.725 31.823 0.247 0.000 0.772 261 V HN 1.481 nan 8.190 nan 0.000 0.498 262 G N -0.448 108.360 108.800 0.013 0.000 2.326 262 G HA2 0.388 4.049 3.960 -0.499 0.000 0.478 262 G HA3 0.388 4.049 3.960 -0.499 0.000 0.478 262 G C -0.270 174.522 174.900 -0.180 0.000 1.551 262 G CA 0.261 45.328 45.100 -0.055 0.000 0.946 262 G HN 0.768 nan 8.290 nan 0.000 0.671 263 K N -0.906 119.322 120.400 -0.286 0.000 7.487 263 K HA -0.244 3.777 4.320 -0.499 0.000 0.481 263 K C 0.140 176.342 176.600 -0.663 0.000 0.360 263 K CA 2.730 58.672 56.287 -0.576 0.000 1.960 263 K CB -1.961 29.992 32.500 -0.912 0.000 0.652 263 K HN 1.145 nan 8.250 nan 0.000 0.846 264 F N 1.334 121.076 119.950 -0.347 0.000 2.404 264 F HA 0.545 4.770 4.527 -0.502 0.000 0.345 264 F C 0.237 175.847 175.800 -0.317 0.000 1.110 264 F CA -0.920 56.795 58.000 -0.475 0.000 1.130 264 F CB 1.259 39.613 39.000 -1.076 0.000 1.129 264 F HN 0.098 nan 8.300 nan 0.000 0.500 265 L N 4.534 125.739 121.223 -0.029 0.000 2.356 265 L HA 0.748 4.789 4.340 -0.499 0.000 0.277 265 L C -1.194 175.711 176.870 0.057 0.000 0.996 265 L CA -0.629 54.243 54.840 0.054 0.000 0.822 265 L CB 1.790 43.920 42.059 0.118 0.000 1.256 265 L HN 0.386 nan 8.230 nan 0.000 0.413 266 V N 6.123 126.100 119.914 0.105 0.000 2.483 266 V HA 0.555 4.376 4.120 -0.499 0.000 0.297 266 V C -1.173 175.064 176.094 0.238 0.000 1.027 266 V CA -0.562 61.767 62.300 0.049 0.000 0.855 266 V CB 1.216 33.009 31.823 -0.050 0.000 0.995 266 V HN 0.702 nan 8.190 nan 0.000 0.424 267 Y N 4.422 124.726 120.300 0.007 0.000 2.534 267 Y HA 0.896 5.134 4.550 -0.520 0.000 0.345 267 Y C -3.132 172.574 175.900 -0.324 0.000 1.031 267 Y CA -3.227 54.761 58.100 -0.186 0.000 1.022 267 Y CB 2.052 40.413 38.460 -0.165 0.000 1.292 267 Y HN 0.415 nan 8.280 nan 0.000 0.459 268 P HA 0.202 nan 4.420 nan 0.000 0.277 268 P C 0.192 177.329 177.300 -0.271 0.000 1.240 268 P CA -0.189 62.656 63.100 -0.426 0.000 0.798 268 P CB 1.955 33.305 31.700 -0.583 0.000 0.979 269 T N -1.952 112.471 114.554 -0.218 0.000 3.004 269 T HA 0.301 4.351 4.350 -0.499 0.000 0.266 269 T C 0.307 174.926 174.700 -0.136 0.000 0.986 269 T CA -0.043 61.981 62.100 -0.127 0.000 0.902 269 T CB 0.090 68.887 68.868 -0.119 0.000 1.118 269 T HN 0.360 nan 8.240 nan 0.000 0.522 270 K N 1.104 121.397 120.400 -0.178 0.000 2.512 270 K HA 0.724 4.745 4.320 -0.499 0.000 0.263 270 K C -1.300 175.189 176.600 -0.186 0.000 0.966 270 K CA -0.831 55.349 56.287 -0.180 0.000 0.851 270 K CB 2.409 34.783 32.500 -0.211 0.000 1.395 270 K HN 0.238 nan 8.250 nan 0.000 0.440 271 S N -0.210 115.391 115.700 -0.165 0.000 2.596 271 S HA 0.433 4.604 4.470 -0.499 0.000 0.270 271 S C -1.556 172.952 174.600 -0.153 0.000 1.155 271 S CA -0.937 57.204 58.200 -0.098 0.000 0.827 271 S CB 0.447 63.678 63.200 0.052 0.000 1.130 271 S HN 0.505 nan 8.310 nan 0.000 0.467 272 Y N 0.922 121.253 120.300 0.052 0.000 2.504 272 Y HA 0.400 4.647 4.550 -0.504 0.000 0.351 272 Y C 1.041 176.923 175.900 -0.029 0.000 0.988 272 Y CA -0.449 57.673 58.100 0.038 0.000 1.239 272 Y CB 0.619 39.108 38.460 0.048 0.000 1.128 272 Y HN 0.909 nan 8.280 nan 0.000 0.525 273 c N 7.216 125.847 118.600 0.052 0.000 2.499 273 c HA 0.639 4.910 4.570 -0.499 0.000 0.386 273 c C -0.293 173.758 174.090 -0.066 0.000 1.293 273 c CA -0.702 55.519 56.329 -0.179 0.000 1.884 273 c CB -1.476 40.953 42.510 -0.135 0.000 2.509 273 c HN 0.851 nan 8.230 nan 0.000 0.566 274 M N 5.722 125.230 119.600 -0.153 0.000 2.518 274 M HA 0.395 4.576 4.480 -0.499 0.000 0.300 274 M C -0.641 175.624 176.300 -0.058 0.000 1.175 274 M CA -0.487 54.789 55.300 -0.040 0.000 0.890 274 M CB 2.116 34.703 32.600 -0.022 0.000 1.710 274 M HN 0.821 nan 8.290 nan 0.000 0.453 275 D N 0.614 121.020 120.400 0.010 0.000 2.496 275 D HA 0.491 4.831 4.640 -0.499 0.000 0.283 275 D C -0.697 175.623 176.300 0.032 0.000 1.214 275 D CA -0.324 53.684 54.000 0.015 0.000 1.089 275 D CB 0.491 41.314 40.800 0.039 0.000 1.141 275 D HN 0.442 nan 8.370 nan 0.000 0.580 276 T N -0.341 114.237 114.554 0.041 0.000 2.848 276 T HA 0.544 4.594 4.350 -0.499 0.000 0.285 276 T C -0.315 174.413 174.700 0.046 0.000 0.995 276 T CA -0.758 61.373 62.100 0.052 0.000 0.970 276 T CB 0.894 69.798 68.868 0.060 0.000 0.976 276 T HN 0.499 nan 8.240 nan 0.000 0.441 277 M N 1.702 121.329 119.600 0.045 0.000 2.662 277 M HA 0.644 4.825 4.480 -0.499 0.000 0.310 277 M C 0.023 176.343 176.300 0.033 0.000 1.204 277 M CA -0.881 54.440 55.300 0.034 0.000 0.891 277 M CB 1.610 34.225 32.600 0.025 0.000 1.732 277 M HN 0.324 nan 8.290 nan 0.000 0.467 278 N N 1.486 120.202 118.700 0.028 0.000 2.276 278 N HA 0.267 4.707 4.740 -0.499 0.000 0.212 278 N C -0.412 175.111 175.510 0.022 0.000 1.127 278 N CA -0.326 52.741 53.050 0.028 0.000 0.834 278 N CB -0.457 38.047 38.487 0.029 0.000 1.014 278 N HN 0.826 nan 8.380 nan 0.000 0.491 279 I N -3.913 116.665 120.570 0.014 0.000 2.740 279 I HA 0.603 4.473 4.170 -0.499 0.000 0.303 279 I C -0.998 175.118 176.117 -0.001 0.000 1.044 279 I CA -0.981 60.322 61.300 0.004 0.000 1.064 279 I CB 2.197 40.193 38.000 -0.007 0.000 1.249 279 I HN -0.295 nan 8.210 nan 0.000 0.433 280 T N 4.246 118.798 114.554 -0.004 0.000 2.749 280 T HA 0.563 4.613 4.350 -0.499 0.000 0.287 280 T C -0.335 174.335 174.700 -0.050 0.000 0.970 280 T CA -0.401 61.696 62.100 -0.005 0.000 0.980 280 T CB 1.378 70.258 68.868 0.019 0.000 0.924 280 T HN 0.415 nan 8.240 nan 0.000 0.456 281 V N 6.614 126.479 119.914 -0.082 0.000 2.483 281 V HA 0.376 4.196 4.120 -0.499 0.000 0.297 281 V C -2.377 173.640 176.094 -0.128 0.000 1.027 281 V CA -2.322 59.841 62.300 -0.228 0.000 0.855 281 V CB 1.741 33.363 31.823 -0.336 0.000 0.995 281 V HN 0.649 nan 8.190 nan 0.000 0.424 282 P HA 0.154 nan 4.420 nan 0.000 0.269 282 P C -0.164 177.198 177.300 0.104 0.000 1.209 282 P CA 0.120 63.257 63.100 0.060 0.000 0.776 282 P CB 0.618 32.389 31.700 0.119 0.000 0.876 283 V N 0.674 120.678 119.914 0.150 0.000 3.170 283 V HA 0.389 4.210 4.120 -0.499 0.000 0.309 283 V C -0.226 175.974 176.094 0.178 0.000 1.071 283 V CA -0.459 61.977 62.300 0.226 0.000 1.063 283 V CB 0.428 32.464 31.823 0.354 0.000 1.123 283 V HN 0.395 nan 8.190 nan 0.000 0.464 284 Q N 1.100 121.066 119.800 0.276 0.000 2.331 284 Q HA 0.755 4.796 4.340 -0.499 0.000 0.267 284 Q C -0.701 175.486 176.000 0.312 0.000 1.006 284 Q CA -0.526 55.442 55.803 0.275 0.000 0.818 284 Q CB 2.047 31.017 28.738 0.388 0.000 1.276 284 Q HN 1.152 nan 8.270 nan 0.000 0.450 285 A N 2.405 125.341 122.820 0.193 0.000 2.343 285 A HA 0.679 4.700 4.320 -0.499 0.000 0.316 285 A C -0.698 177.125 177.584 0.399 0.000 1.104 285 A CA -0.560 51.639 52.037 0.270 0.000 0.768 285 A CB 1.186 20.168 19.000 -0.030 0.000 1.213 285 A HN 0.500 nan 8.150 nan 0.000 0.456 286 V N 2.551 122.709 119.914 0.408 0.000 2.472 286 V HA 0.294 4.114 4.120 -0.499 0.000 0.290 286 V C 0.411 176.756 176.094 0.419 0.000 1.037 286 V CA -0.622 61.848 62.300 0.282 0.000 0.908 286 V CB 1.522 33.360 31.823 0.025 0.000 0.985 286 V HN 1.029 nan 8.190 nan 0.000 0.454 287 Q N 3.063 123.036 119.800 0.288 0.000 2.263 287 Q HA 0.061 4.101 4.340 -0.499 0.000 0.289 287 Q C -0.062 176.185 176.000 0.412 0.000 1.061 287 Q CA 0.876 56.916 55.803 0.395 0.000 0.927 287 Q CB 0.737 29.622 28.738 0.244 0.000 1.154 287 Q HN 0.836 nan 8.270 nan 0.000 0.378 288 S N 6.052 121.922 115.700 0.285 0.000 2.667 288 S HA 0.656 4.827 4.470 -0.499 0.000 0.304 288 S C -0.688 173.874 174.600 -0.064 0.000 1.135 288 S CA -0.782 57.482 58.200 0.107 0.000 1.125 288 S CB -0.577 62.592 63.200 -0.051 0.000 0.996 288 S HN 0.595 nan 8.310 nan 0.000 0.474 289 I N 0.541 121.070 120.570 -0.067 0.000 3.174 289 I HA 0.777 4.647 4.170 -0.499 0.000 0.313 289 I C -1.098 174.857 176.117 -0.270 0.000 1.155 289 I CA -1.666 59.554 61.300 -0.134 0.000 0.977 289 I CB 1.361 39.415 38.000 0.089 0.000 1.248 289 I HN 0.509 nan 8.210 nan 0.000 0.453 290 W N 1.475 122.763 121.300 -0.020 0.000 2.332 290 W HA 0.553 4.914 4.660 -0.499 0.000 0.351 290 W C 0.868 177.409 176.519 0.037 0.000 1.195 290 W CA -0.578 56.733 57.345 -0.056 0.000 1.334 290 W CB 1.255 30.771 29.460 0.095 0.000 1.206 290 W HN 0.667 nan 8.180 nan 0.000 0.637 291 S N -0.007 115.896 115.700 0.338 0.000 2.569 291 S HA -0.064 4.106 4.470 -0.499 0.000 0.274 291 S C 0.518 175.212 174.600 0.156 0.000 1.353 291 S CA -0.153 58.199 58.200 0.253 0.000 1.023 291 S CB 0.629 63.941 63.200 0.186 0.000 0.876 291 S HN 0.645 nan 8.310 nan 0.000 0.540 292 E N 0.734 120.980 120.200 0.078 0.000 2.505 292 E HA -0.080 3.971 4.350 -0.499 0.000 0.197 292 E C 1.521 178.054 176.600 -0.111 0.000 1.111 292 E CA 0.182 56.596 56.400 0.022 0.000 0.887 292 E CB -0.236 29.485 29.700 0.035 0.000 0.913 292 E HN 0.694 nan 8.360 nan 0.000 0.517 293 Q N -0.557 119.057 119.800 -0.310 0.000 2.364 293 Q HA -0.065 3.976 4.340 -0.499 0.000 0.207 293 Q C -0.156 175.403 176.000 -0.735 0.000 0.970 293 Q CA 0.964 56.376 55.803 -0.651 0.000 0.888 293 Q CB 0.168 28.241 28.738 -1.109 0.000 0.951 293 Q HN 0.326 nan 8.270 nan 0.000 0.469 294 Y N -1.542 118.746 120.300 -0.021 0.000 2.605 294 Y HA 0.603 4.854 4.550 -0.498 0.000 0.343 294 Y C -0.532 175.400 175.900 0.054 0.000 1.036 294 Y CA -1.821 56.238 58.100 -0.068 0.000 1.065 294 Y CB 1.265 39.548 38.460 -0.295 0.000 1.288 294 Y HN -0.224 nan 8.280 nan 0.000 0.481 295 A N 1.500 124.458 122.820 0.231 0.000 2.354 295 A HA 0.601 4.622 4.320 -0.499 0.000 0.281 295 A C -0.382 177.398 177.584 0.326 0.000 1.174 295 A CA -0.193 51.970 52.037 0.210 0.000 0.828 295 A CB -0.040 19.042 19.000 0.138 0.000 1.099 295 A HN 0.631 nan 8.150 nan 0.000 0.516 296 S N 0.828 116.693 115.700 0.276 0.000 2.767 296 S HA 0.660 4.831 4.470 -0.499 0.000 0.300 296 S C -0.350 174.344 174.600 0.158 0.000 1.123 296 S CA -0.383 57.958 58.200 0.235 0.000 0.992 296 S CB 1.352 64.662 63.200 0.184 0.000 1.138 296 S HN 0.909 nan 8.310 nan 0.000 0.550 297 D N -1.319 119.154 120.400 0.122 0.000 2.585 297 D HA 0.476 4.817 4.640 -0.499 0.000 0.254 297 D C -1.002 175.345 176.300 0.080 0.000 1.067 297 D CA -0.584 53.480 54.000 0.106 0.000 1.090 297 D CB 0.650 41.522 40.800 0.121 0.000 1.408 297 D HN 0.287 nan 8.370 nan 0.000 0.554 298 D N -1.408 119.029 120.400 0.062 0.000 2.643 298 D HA 0.353 4.693 4.640 -0.499 0.000 0.244 298 D C 1.192 177.477 176.300 -0.025 0.000 1.257 298 D CA -0.194 53.827 54.000 0.034 0.000 0.831 298 D CB 0.199 41.024 40.800 0.041 0.000 1.043 298 D HN 0.459 nan 8.370 nan 0.000 0.488 299 A N 0.364 123.174 122.820 -0.017 0.000 1.933 299 A HA -0.138 3.883 4.320 -0.499 0.000 0.218 299 A C 1.976 179.486 177.584 -0.124 0.000 1.175 299 A CA 0.803 52.812 52.037 -0.047 0.000 0.628 299 A CB -0.334 18.659 19.000 -0.012 0.000 0.814 299 A HN 0.354 nan 8.150 nan 0.000 0.444 300 I N 0.034 120.504 120.570 -0.166 0.000 2.179 300 I HA -0.182 3.689 4.170 -0.499 0.000 0.242 300 I C 2.721 178.565 176.117 -0.456 0.000 1.088 300 I CA 1.584 62.752 61.300 -0.220 0.000 1.357 300 I CB -2.057 35.885 38.000 -0.096 0.000 1.051 300 I HN 0.341 nan 8.210 nan 0.000 0.409 301 G N 0.392 108.794 108.800 -0.663 0.000 2.422 301 G HA2 -0.224 3.437 3.960 -0.499 0.000 0.218 301 G HA3 -0.224 3.437 3.960 -0.499 0.000 0.218 301 G C 1.508 176.066 174.900 -0.570 0.000 1.146 301 G CA 0.338 44.722 45.100 -1.193 0.000 0.769 301 G HN 0.347 nan 8.290 nan 0.000 0.547 302 Q N 0.307 119.941 119.800 -0.277 0.000 2.172 302 Q HA 0.145 4.185 4.340 -0.499 0.000 0.200 302 Q C 2.777 178.724 176.000 -0.089 0.000 0.964 302 Q CA 1.181 56.899 55.803 -0.141 0.000 0.855 302 Q CB -0.423 28.274 28.738 -0.068 0.000 0.918 302 Q HN 0.479 nan 8.270 nan 0.000 0.444 303 A N -0.198 122.579 122.820 -0.071 0.000 1.975 303 A HA -0.046 3.974 4.320 -0.499 0.000 0.215 303 A C 1.282 178.997 177.584 0.219 0.000 1.170 303 A CA 0.395 52.474 52.037 0.071 0.000 0.656 303 A CB -0.209 18.811 19.000 0.033 0.000 0.821 303 A HN 0.386 nan 8.150 nan 0.000 0.449 304 c N 2.756 121.353 118.600 -0.005 0.000 2.158 304 c HA 0.537 4.807 4.570 -0.499 0.000 0.350 304 c C -0.420 173.491 174.090 -0.299 0.000 1.064 304 c CA -0.914 55.325 56.329 -0.150 0.000 1.507 304 c CB -1.750 40.566 42.510 -0.324 0.000 1.934 304 c HN 0.277 nan 8.230 nan 0.000 0.479 305 K N 3.662 123.768 120.400 -0.490 0.000 2.328 305 K HA 0.645 4.666 4.320 -0.499 0.000 0.246 305 K C -0.010 176.158 176.600 -0.720 0.000 0.955 305 K CA -0.258 55.728 56.287 -0.502 0.000 0.817 305 K CB 1.799 34.102 32.500 -0.328 0.000 1.208 305 K HN 0.662 nan 8.250 nan 0.000 0.432 306 A N 2.860 125.458 122.820 -0.370 0.000 2.520 306 A HA 0.180 4.201 4.320 -0.499 0.000 0.235 306 A C -1.369 176.056 177.584 -0.266 0.000 1.065 306 A CA -0.325 51.551 52.037 -0.268 0.000 0.764 306 A CB -0.291 18.639 19.000 -0.117 0.000 1.002 306 A HN 0.501 nan 8.150 nan 0.000 0.502 307 P HA 0.097 nan 4.420 nan 0.000 0.268 307 P C 0.113 177.407 177.300 -0.011 0.000 1.329 307 P CA 0.605 63.680 63.100 -0.041 0.000 0.899 307 P CB -0.076 31.654 31.700 0.050 0.000 1.378 308 Y N -2.212 118.097 120.300 0.015 0.000 2.458 308 Y HA 0.494 4.748 4.550 -0.493 0.000 0.254 308 Y C 0.694 176.594 175.900 0.000 0.000 1.120 308 Y CA -0.941 57.169 58.100 0.016 0.000 1.282 308 Y CB -0.541 37.933 38.460 0.023 0.000 1.109 308 Y HN -0.096 nan 8.280 nan 0.000 0.526 309 c N 1.345 119.778 118.600 -0.280 0.000 2.880 309 c HA 0.657 4.928 4.570 -0.499 0.000 0.320 309 c C -0.912 173.055 174.090 -0.205 0.000 1.176 309 c CA -1.252 54.955 56.329 -0.203 0.000 1.390 309 c CB 0.636 42.967 42.510 -0.299 0.000 1.846 309 c HN 0.350 nan 8.230 nan 0.000 0.478 310 I N 5.255 125.742 120.570 -0.140 0.000 2.328 310 I HA 0.321 4.192 4.170 -0.499 0.000 0.287 310 I C -0.624 175.311 176.117 -0.303 0.000 1.012 310 I CA -0.214 60.958 61.300 -0.213 0.000 1.195 310 I CB 0.836 38.720 38.000 -0.193 0.000 1.350 310 I HN 0.525 nan 8.210 nan 0.000 0.464 311 F N 8.041 127.728 119.950 -0.440 0.000 2.405 311 F HA 0.390 4.619 4.527 -0.498 0.000 0.355 311 F C -0.879 174.669 175.800 -0.420 0.000 1.121 311 F CA -0.926 56.871 58.000 -0.339 0.000 1.112 311 F CB 0.406 39.295 39.000 -0.185 0.000 1.126 311 F HN 0.228 nan 8.300 nan 0.000 0.481 312 Y N 5.214 125.254 120.300 -0.435 0.000 2.595 312 Y HA 0.253 4.503 4.550 -0.500 0.000 0.336 312 Y C 0.541 175.960 175.900 -0.801 0.000 0.996 312 Y CA -0.739 57.058 58.100 -0.504 0.000 1.260 312 Y CB -0.096 38.097 38.460 -0.444 0.000 1.108 312 Y HN 0.516 nan 8.280 nan 0.000 0.509 313 N N 2.570 120.820 118.700 -0.749 0.000 2.445 313 N HA 0.189 4.630 4.740 -0.499 0.000 0.264 313 N C -0.612 174.831 175.510 -0.111 0.000 1.227 313 N CA -0.437 52.236 53.050 -0.628 0.000 0.963 313 N CB 0.750 39.010 38.487 -0.379 0.000 1.188 313 N HN 0.452 nan 8.380 nan 0.000 0.491 314 K N -0.226 120.156 120.400 -0.030 0.000 2.172 314 K HA 0.154 4.174 4.320 -0.499 0.000 0.276 314 K C 0.739 177.347 176.600 0.013 0.000 1.013 314 K CA -0.257 56.047 56.287 0.029 0.000 0.913 314 K CB 0.868 33.406 32.500 0.063 0.000 1.055 314 K HN 0.678 nan 8.250 nan 0.000 0.461 315 T N -2.319 112.226 114.554 -0.014 0.000 3.060 315 T HA -0.016 4.034 4.350 -0.499 0.000 0.249 315 T C 0.783 175.474 174.700 -0.015 0.000 1.079 315 T CA 0.012 62.091 62.100 -0.035 0.000 1.013 315 T CB -0.074 68.740 68.868 -0.090 0.000 0.975 315 T HN 0.627 nan 8.240 nan 0.000 0.518 316 T N 0.052 114.604 114.554 -0.003 0.000 2.924 316 T HA 0.691 4.741 4.350 -0.499 0.000 0.291 316 T C -3.145 171.577 174.700 0.036 0.000 1.045 316 T CA -2.222 59.881 62.100 0.005 0.000 1.015 316 T CB 2.057 70.915 68.868 -0.016 0.000 1.103 316 T HN -0.113 nan 8.240 nan 0.000 0.496 317 P HA 0.088 nan 4.420 nan 0.000 0.272 317 P C -0.861 176.506 177.300 0.113 0.000 1.254 317 P CA -0.456 62.705 63.100 0.102 0.000 0.795 317 P CB 0.208 31.964 31.700 0.093 0.000 1.022 318 Y N 0.377 120.724 120.300 0.079 0.000 2.537 318 Y HA 0.162 4.413 4.550 -0.499 0.000 0.339 318 Y C -0.075 175.871 175.900 0.075 0.000 1.066 318 Y CA 1.115 59.267 58.100 0.087 0.000 1.357 318 Y CB -0.086 38.444 38.460 0.116 0.000 1.175 318 Y HN 0.146 nan 8.280 nan 0.000 0.525 319 T N 6.172 120.668 114.554 -0.097 0.000 3.008 319 T HA 0.326 4.376 4.350 -0.499 0.000 0.328 319 T C -1.071 173.599 174.700 -0.050 0.000 1.020 319 T CA -0.626 61.464 62.100 -0.016 0.000 1.043 319 T CB 0.349 69.199 68.868 -0.030 0.000 1.010 319 T HN 0.299 nan 8.240 nan 0.000 0.466 320 V N 3.795 123.742 119.914 0.055 0.000 2.394 320 V HA 0.414 4.235 4.120 -0.499 0.000 0.282 320 V C 1.412 177.537 176.094 0.051 0.000 1.031 320 V CA -0.440 61.899 62.300 0.064 0.000 0.881 320 V CB 1.257 33.178 31.823 0.164 0.000 0.982 320 V HN 1.050 nan 8.190 nan 0.000 0.451 321 T N -0.115 114.458 114.554 0.031 0.000 2.978 321 T HA 0.157 4.207 4.350 -0.499 0.000 0.248 321 T C 0.698 175.417 174.700 0.033 0.000 1.018 321 T CA 0.182 62.299 62.100 0.028 0.000 1.026 321 T CB 0.049 68.925 68.868 0.013 0.000 1.032 321 T HN 0.455 nan 8.240 nan 0.000 0.485 322 N N 1.030 119.752 118.700 0.037 0.000 2.711 322 N HA 0.503 4.944 4.740 -0.499 0.000 0.263 322 N C -0.346 175.198 175.510 0.055 0.000 1.667 322 N CA -0.230 52.844 53.050 0.039 0.000 0.785 322 N CB 0.913 39.416 38.487 0.027 0.000 1.231 322 N HN 0.531 nan 8.380 nan 0.000 0.503 323 G N -1.064 107.783 108.800 0.078 0.000 3.135 323 G HA2 0.329 3.990 3.960 -0.499 0.000 0.278 323 G HA3 0.329 3.990 3.960 -0.499 0.000 0.278 323 G C 0.489 175.451 174.900 0.104 0.000 1.302 323 G CA -0.163 45.001 45.100 0.107 0.000 0.880 323 G HN 0.206 nan 8.290 nan 0.000 0.574 324 S N -1.255 114.520 115.700 0.126 0.000 2.458 324 S HA 0.234 4.404 4.470 -0.499 0.000 0.223 324 S C 0.471 175.129 174.600 0.095 0.000 1.019 324 S CA 1.371 59.618 58.200 0.078 0.000 0.937 324 S CB -0.240 62.972 63.200 0.019 0.000 0.788 324 S HN 0.911 nan 8.310 nan 0.000 0.511 325 D N -1.312 119.189 120.400 0.168 0.000 2.792 325 D HA 0.557 4.897 4.640 -0.499 0.000 0.335 325 D C 0.446 176.884 176.300 0.230 0.000 1.353 325 D CA -0.223 53.881 54.000 0.174 0.000 0.839 325 D CB 0.579 41.480 40.800 0.168 0.000 1.396 325 D HN 0.009 nan 8.370 nan 0.000 0.479 326 A N -0.538 122.405 122.820 0.205 0.000 2.125 326 A HA -0.093 3.928 4.320 -0.499 0.000 0.219 326 A C 1.134 178.894 177.584 0.294 0.000 1.156 326 A CA 1.047 53.216 52.037 0.220 0.000 0.671 326 A CB -0.733 18.365 19.000 0.164 0.000 0.794 326 A HN 0.499 nan 8.150 nan 0.000 0.459 327 N N -0.728 118.123 118.700 0.252 0.000 2.204 327 N HA 0.099 4.539 4.740 -0.499 0.000 0.219 327 N C -1.085 174.264 175.510 -0.269 0.000 1.151 327 N CA 0.153 53.188 53.050 -0.027 0.000 0.867 327 N CB 0.337 38.861 38.487 0.061 0.000 1.043 327 N HN 0.578 nan 8.380 nan 0.000 0.516 328 H N -0.941 118.321 119.070 0.320 0.000 3.108 328 H HA 0.452 4.708 4.556 -0.499 0.000 0.329 328 H C 0.264 175.774 175.328 0.303 0.000 0.978 328 H CA -0.246 55.991 56.048 0.315 0.000 1.413 328 H CB 1.517 31.380 29.762 0.169 0.000 1.670 328 H HN 0.115 nan 8.280 nan 0.000 0.512 329 G N 2.936 111.963 108.800 0.380 0.000 2.468 329 G HA2 -0.202 3.458 3.960 -0.499 0.000 0.143 329 G HA3 -0.202 3.458 3.960 -0.499 0.000 0.143 329 G C -0.651 174.252 174.900 0.005 0.000 1.065 329 G CA -0.592 44.613 45.100 0.175 0.000 0.776 329 G HN 0.707 nan 8.290 nan 0.000 0.486 330 D N 0.118 120.379 120.400 -0.232 0.000 2.417 330 D HA 0.355 4.696 4.640 -0.499 0.000 0.250 330 D C 1.404 177.561 176.300 -0.239 0.000 1.166 330 D CA 0.047 53.722 54.000 -0.541 0.000 0.881 330 D CB 0.680 40.767 40.800 -1.187 0.000 1.164 330 D HN 0.084 nan 8.370 nan 0.000 0.467 331 D N 2.977 123.275 120.400 -0.169 0.000 2.104 331 D HA -0.198 4.143 4.640 -0.499 0.000 0.194 331 D C 1.474 177.718 176.300 -0.093 0.000 0.994 331 D CA 0.997 54.940 54.000 -0.094 0.000 0.830 331 D CB -0.030 40.732 40.800 -0.063 0.000 0.959 331 D HN 0.750 nan 8.370 nan 0.000 0.452 332 E N 0.546 120.678 120.200 -0.114 0.000 2.031 332 E HA -0.149 3.902 4.350 -0.499 0.000 0.193 332 E C 2.129 178.669 176.600 -0.099 0.000 0.994 332 E CA 0.989 57.338 56.400 -0.086 0.000 0.800 332 E CB 0.098 29.756 29.700 -0.071 0.000 0.752 332 E HN -0.006 nan 8.360 nan 0.000 0.447 333 V N 1.182 121.010 119.914 -0.143 0.000 2.407 333 V HA -0.231 3.590 4.120 -0.499 0.000 0.248 333 V C 2.467 178.470 176.094 -0.152 0.000 1.055 333 V CA 1.963 64.152 62.300 -0.184 0.000 1.049 333 V CB -0.572 31.116 31.823 -0.225 0.000 0.662 333 V HN 0.261 nan 8.190 nan 0.000 0.455 334 R N -0.931 119.508 120.500 -0.101 0.000 2.096 334 R HA -0.195 3.846 4.340 -0.499 0.000 0.235 334 R C 2.254 178.535 176.300 -0.032 0.000 1.127 334 R CA 1.883 57.949 56.100 -0.056 0.000 0.968 334 R CB -0.380 29.901 30.300 -0.031 0.000 0.861 334 R HN 0.382 nan 8.270 nan 0.000 0.440 335 M N 0.223 119.808 119.600 -0.025 0.000 2.132 335 M HA -0.082 4.099 4.480 -0.499 0.000 0.263 335 M C 1.944 178.284 176.300 0.066 0.000 1.065 335 M CA 1.722 57.042 55.300 0.034 0.000 1.122 335 M CB -0.019 32.583 32.600 0.004 0.000 1.365 335 M HN 0.050 nan 8.290 nan 0.000 0.411 336 M N -1.124 118.442 119.600 -0.057 0.000 2.117 336 M HA -0.212 3.969 4.480 -0.499 0.000 0.262 336 M C 1.752 177.990 176.300 -0.103 0.000 1.065 336 M CA 1.315 56.527 55.300 -0.146 0.000 1.114 336 M CB -0.395 32.013 32.600 -0.320 0.000 1.361 336 M HN 0.222 nan 8.290 nan 0.000 0.408 337 M N -0.114 119.419 119.600 -0.111 0.000 2.476 337 M HA -0.105 4.076 4.480 -0.499 0.000 0.262 337 M C 1.886 178.154 176.300 -0.053 0.000 1.079 337 M CA 1.120 56.362 55.300 -0.095 0.000 1.104 337 M CB -1.018 31.531 32.600 -0.085 0.000 1.409 337 M HN 0.275 nan 8.290 nan 0.000 0.467 338 Q N -0.103 119.685 119.800 -0.020 0.000 2.234 338 Q HA -0.094 3.946 4.340 -0.499 0.000 0.206 338 Q C 2.157 178.020 176.000 -0.228 0.000 0.980 338 Q CA 1.709 57.458 55.803 -0.090 0.000 0.869 338 Q CB -1.044 27.646 28.738 -0.081 0.000 0.912 338 Q HN 0.632 nan 8.270 nan 0.000 0.436 339 G N 0.953 109.640 108.800 -0.189 0.000 2.475 339 G HA2 -0.215 3.446 3.960 -0.499 0.000 0.220 339 G HA3 -0.215 3.446 3.960 -0.499 0.000 0.220 339 G C 1.406 176.138 174.900 -0.281 0.000 1.125 339 G CA 0.456 45.394 45.100 -0.271 0.000 0.755 339 G HN 0.326 nan 8.290 nan 0.000 0.565 340 L N 0.004 121.099 121.223 -0.215 0.000 2.551 340 L HA 0.186 4.226 4.340 -0.499 0.000 0.228 340 L C 2.202 179.054 176.870 -0.030 0.000 1.153 340 L CA -0.022 54.697 54.840 -0.202 0.000 0.851 340 L CB -0.056 41.891 42.059 -0.188 0.000 0.959 340 L HN 0.191 nan 8.230 nan 0.000 0.451 341 L N 0.002 121.186 121.223 -0.065 0.000 2.554 341 L HA 0.045 4.085 4.340 -0.499 0.000 0.226 341 L C 1.059 177.899 176.870 -0.049 0.000 1.137 341 L CA 0.088 54.928 54.840 0.001 0.000 0.863 341 L CB -0.300 41.735 42.059 -0.040 0.000 0.985 341 L HN 0.312 nan 8.230 nan 0.000 0.451 342 R N -0.458 119.931 120.500 -0.184 0.000 2.787 342 R HA 0.359 4.399 4.340 -0.499 0.000 0.271 342 R C -0.798 175.254 176.300 -0.413 0.000 0.993 342 R CA -0.798 55.171 56.100 -0.218 0.000 0.993 342 R CB 0.707 30.868 30.300 -0.231 0.000 1.155 342 R HN -0.155 nan 8.270 nan 0.000 0.486 343 N N 0.751 119.302 118.700 -0.248 0.000 2.408 343 N HA 0.171 4.611 4.740 -0.499 0.000 0.257 343 N C -0.792 174.584 175.510 -0.224 0.000 1.064 343 N CA 0.034 52.926 53.050 -0.263 0.000 0.952 343 N CB 1.487 39.965 38.487 -0.014 0.000 1.093 343 N HN 0.463 nan 8.380 nan 0.000 0.490 344 S N 0.241 115.773 115.700 -0.279 0.000 2.758 344 S HA 0.388 4.558 4.470 -0.499 0.000 0.292 344 S C 1.052 175.577 174.600 -0.125 0.000 1.131 344 S CA -0.593 57.490 58.200 -0.195 0.000 0.997 344 S CB 1.372 64.432 63.200 -0.232 0.000 1.111 344 S HN 0.476 nan 8.310 nan 0.000 0.552 345 S N -0.414 115.225 115.700 -0.101 0.000 2.520 345 S HA 0.211 4.382 4.470 -0.499 0.000 0.219 345 S C 0.125 174.672 174.600 -0.089 0.000 1.028 345 S CA -0.250 57.908 58.200 -0.069 0.000 0.921 345 S CB 0.345 63.516 63.200 -0.049 0.000 0.844 345 S HN 0.732 nan 8.310 nan 0.000 0.495 346 c N 2.755 121.277 118.600 -0.129 0.000 2.481 346 c HA 0.713 4.984 4.570 -0.499 0.000 0.324 346 c C -1.707 172.240 174.090 -0.237 0.000 1.170 346 c CA -0.882 55.349 56.329 -0.163 0.000 1.361 346 c CB -0.120 42.334 42.510 -0.094 0.000 1.977 346 c HN 0.278 nan 8.230 nan 0.000 0.459 347 I N 5.977 126.300 120.570 -0.412 0.000 2.406 347 I HA 0.665 4.535 4.170 -0.499 0.000 0.290 347 I C 0.300 176.256 176.117 -0.268 0.000 0.999 347 I CA 0.315 61.361 61.300 -0.423 0.000 1.124 347 I CB 1.488 38.982 38.000 -0.843 0.000 1.289 347 I HN 0.953 nan 8.210 nan 0.000 0.441 348 S N 6.328 121.989 115.700 -0.065 0.000 2.625 348 S HA 0.628 4.799 4.470 -0.499 0.000 0.271 348 S C -2.674 171.963 174.600 0.061 0.000 1.161 348 S CA -1.037 57.162 58.200 -0.002 0.000 0.820 348 S CB 2.169 65.371 63.200 0.003 0.000 1.137 348 S HN 0.279 nan 8.310 nan 0.000 0.470 349 P HA 0.049 nan 4.420 nan 0.000 0.222 349 P C 0.821 178.237 177.300 0.194 0.000 1.147 349 P CA 1.040 64.114 63.100 -0.045 0.000 0.790 349 P CB -0.001 31.677 31.700 -0.036 0.000 0.780 350 Q N -0.889 119.036 119.800 0.208 0.000 2.432 350 Q HA 0.312 4.352 4.340 -0.499 0.000 0.205 350 Q C 1.226 177.403 176.000 0.294 0.000 0.945 350 Q CA 0.817 56.772 55.803 0.253 0.000 0.924 350 Q CB -0.277 28.542 28.738 0.134 0.000 1.016 350 Q HN 0.234 nan 8.270 nan 0.000 0.503 351 G N -0.548 108.395 108.800 0.239 0.000 2.352 351 G HA2 -0.033 3.628 3.960 -0.499 0.000 0.324 351 G HA3 -0.033 3.628 3.960 -0.499 0.000 0.324 351 G C -0.834 174.092 174.900 0.044 0.000 1.249 351 G CA -0.480 44.690 45.100 0.115 0.000 1.053 351 G HN 0.385 nan 8.290 nan 0.000 0.492 352 S N -1.194 114.507 115.700 0.003 0.000 2.651 352 S HA 0.904 5.075 4.470 -0.499 0.000 0.291 352 S C 0.116 174.704 174.600 -0.021 0.000 1.141 352 S CA 0.712 58.881 58.200 -0.052 0.000 1.027 352 S CB 1.925 65.051 63.200 -0.123 0.000 1.043 352 S HN 2.322 nan 8.310 nan 0.000 0.530 353 T N -1.265 113.256 114.554 -0.055 0.000 2.896 353 T HA 0.751 4.801 4.350 -0.499 0.000 0.297 353 T C -3.146 171.514 174.700 -0.066 0.000 1.108 353 T CA -1.948 60.129 62.100 -0.038 0.000 1.004 353 T CB 1.659 70.516 68.868 -0.018 0.000 1.159 353 T HN 0.502 nan 8.240 nan 0.000 0.499 354 P HA 0.332 nan 4.420 nan 0.000 0.297 354 P C -0.404 176.866 177.300 -0.051 0.000 1.303 354 P CA -0.769 62.294 63.100 -0.061 0.000 0.753 354 P CB 0.490 32.158 31.700 -0.054 0.000 1.281 355 L N -0.111 121.083 121.223 -0.048 0.000 2.418 355 L HA 0.437 4.478 4.340 -0.499 0.000 0.274 355 L C -0.169 176.667 176.870 -0.056 0.000 1.135 355 L CA 0.460 55.271 54.840 -0.049 0.000 0.870 355 L CB -1.163 40.871 42.059 -0.042 0.000 1.154 355 L HN 0.546 nan 8.230 nan 0.000 0.462 356 A N 4.653 127.430 122.820 -0.070 0.000 2.606 356 A HA 0.488 4.509 4.320 -0.499 0.000 0.293 356 A C 0.310 177.796 177.584 -0.164 0.000 1.082 356 A CA -0.657 51.326 52.037 -0.090 0.000 0.685 356 A CB 0.826 19.799 19.000 -0.045 0.000 1.284 356 A HN 0.684 nan 8.150 nan 0.000 0.408 357 L N -0.356 120.698 121.223 -0.281 0.000 2.044 357 L HA 0.020 4.061 4.340 -0.499 0.000 0.205 357 L C 0.050 176.555 176.870 -0.609 0.000 1.075 357 L CA 1.368 55.852 54.840 -0.593 0.000 0.747 357 L CB -0.333 41.129 42.059 -0.995 0.000 0.903 357 L HN 0.714 nan 8.230 nan 0.000 0.435 358 Y N -1.867 118.408 120.300 -0.042 0.000 2.524 358 Y HA 0.423 4.674 4.550 -0.499 0.000 0.344 358 Y C 0.100 176.047 175.900 0.078 0.000 1.012 358 Y CA -0.851 57.265 58.100 0.028 0.000 1.068 358 Y CB 1.894 40.380 38.460 0.044 0.000 1.249 358 Y HN -0.270 nan 8.280 nan 0.000 0.468 359 S N -0.271 115.640 115.700 0.353 0.000 2.501 359 S HA 0.238 4.408 4.470 -0.499 0.000 0.301 359 S C 0.816 175.670 174.600 0.423 0.000 1.096 359 S CA -0.208 58.161 58.200 0.283 0.000 1.063 359 S CB 0.998 64.331 63.200 0.221 0.000 1.042 359 S HN 0.828 nan 8.310 nan 0.000 0.494 360 T N 0.654 115.379 114.554 0.284 0.000 3.035 360 T HA 0.088 4.139 4.350 -0.499 0.000 0.268 360 T C 0.480 175.475 174.700 0.491 0.000 1.109 360 T CA 0.887 63.188 62.100 0.334 0.000 1.119 360 T CB -0.572 68.374 68.868 0.130 0.000 0.900 360 T HN 0.821 nan 8.240 nan 0.000 0.503 361 E N -0.316 120.042 120.200 0.263 0.000 2.449 361 E HA 0.543 4.594 4.350 -0.499 0.000 0.278 361 E C -1.053 175.244 176.600 -0.505 0.000 0.992 361 E CA -1.381 54.923 56.400 -0.160 0.000 0.807 361 E CB 0.991 30.631 29.700 -0.100 0.000 1.350 361 E HN 0.012 nan 8.360 nan 0.000 0.462 362 M N 1.813 120.787 119.600 -1.043 0.000 2.252 362 M HA 0.223 4.404 4.480 -0.499 0.000 0.348 362 M C -1.017 174.906 176.300 -0.628 0.000 1.334 362 M CA 0.409 55.172 55.300 -0.895 0.000 1.071 362 M CB 0.147 32.137 32.600 -1.017 0.000 1.763 362 M HN 0.487 nan 8.290 nan 0.000 0.452 363 I N 6.326 126.626 120.570 -0.451 0.000 2.304 363 I HA 0.202 4.073 4.170 -0.499 0.000 0.291 363 I C -0.817 175.082 176.117 -0.364 0.000 1.018 363 I CA -0.583 60.547 61.300 -0.283 0.000 1.260 363 I CB 0.329 38.266 38.000 -0.106 0.000 1.390 363 I HN 0.612 nan 8.210 nan 0.000 0.475 364 Y N 4.612 124.891 120.300 -0.036 0.000 2.436 364 Y HA 0.360 4.611 4.550 -0.499 0.000 0.336 364 Y C 0.780 176.668 175.900 -0.021 0.000 1.318 364 Y CA -0.636 57.445 58.100 -0.031 0.000 1.493 364 Y CB 0.652 39.087 38.460 -0.042 0.000 1.547 364 Y HN 0.411 nan 8.280 nan 0.000 0.549 365 E N 1.100 121.407 120.200 0.178 0.000 2.222 365 E HA 0.351 4.401 4.350 -0.499 0.000 0.272 365 E C -2.559 174.066 176.600 0.042 0.000 0.982 365 E CA -2.049 54.402 56.400 0.086 0.000 0.842 365 E CB 0.879 30.622 29.700 0.072 0.000 1.144 365 E HN 0.281 nan 8.360 nan 0.000 0.397 366 P HA 0.165 nan 4.420 nan 0.000 0.279 366 P C -0.914 176.426 177.300 0.068 0.000 1.239 366 P CA -0.352 62.776 63.100 0.047 0.000 0.789 366 P CB 0.443 32.168 31.700 0.041 0.000 0.933 367 N N 0.677 119.433 118.700 0.093 0.000 2.357 367 N HA 0.646 5.087 4.740 -0.499 0.000 0.284 367 N C -1.404 174.207 175.510 0.168 0.000 1.236 367 N CA -0.912 52.177 53.050 0.065 0.000 0.774 367 N CB 1.357 39.848 38.487 0.007 0.000 1.534 367 N HN 0.485 nan 8.380 nan 0.000 0.478 368 Y N -2.704 117.613 120.300 0.028 0.000 2.655 368 Y HA 0.880 5.132 4.550 -0.497 0.000 0.336 368 Y C 0.509 176.421 175.900 0.020 0.000 1.154 368 Y CA -0.554 57.562 58.100 0.027 0.000 1.055 368 Y CB 0.865 39.345 38.460 0.033 0.000 1.295 368 Y HN 1.076 nan 8.280 nan 0.000 0.465 369 G N 0.426 109.342 108.800 0.193 0.000 2.482 369 G HA2 0.021 3.682 3.960 -0.499 0.000 0.214 369 G HA3 0.021 3.682 3.960 -0.499 0.000 0.214 369 G C -1.096 173.830 174.900 0.044 0.000 1.271 369 G CA -0.437 44.717 45.100 0.091 0.000 0.944 369 G HN 1.183 nan 8.290 nan 0.000 0.568 370 S N -0.729 114.976 115.700 0.010 0.000 2.448 370 S HA 0.572 4.743 4.470 -0.499 0.000 0.320 370 S C -0.023 174.564 174.600 -0.021 0.000 1.071 370 S CA -0.091 58.109 58.200 0.000 0.000 1.113 370 S CB -0.110 63.088 63.200 -0.003 0.000 0.972 370 S HN 1.054 nan 8.310 nan 0.000 0.465 371 c N 6.985 125.576 118.600 -0.014 0.000 2.355 371 c HA 0.617 4.887 4.570 -0.499 0.000 0.332 371 c C -2.042 172.040 174.090 -0.012 0.000 1.255 371 c CA -1.345 54.972 56.329 -0.019 0.000 1.792 371 c CB 0.674 43.176 42.510 -0.013 0.000 2.300 371 c HN 0.680 nan 8.230 nan 0.000 0.515 372 P HA 0.196 nan 4.420 nan 0.000 0.270 372 P C -0.880 176.459 177.300 0.065 0.000 1.223 372 P CA -0.002 63.092 63.100 -0.009 0.000 0.785 372 P CB 0.422 32.128 31.700 0.010 0.000 0.923 373 Q N 0.386 120.252 119.800 0.110 0.000 2.235 373 Q HA 0.349 4.389 4.340 -0.499 0.000 0.256 373 Q C -0.346 175.912 176.000 0.430 0.000 0.951 373 Q CA -0.819 55.142 55.803 0.263 0.000 0.890 373 Q CB 1.323 30.276 28.738 0.359 0.000 1.279 373 Q HN 0.450 nan 8.270 nan 0.000 0.444 374 F N 3.031 123.101 119.950 0.199 0.000 2.593 374 F HA -0.189 4.039 4.527 -0.499 0.000 0.393 374 F C 0.932 176.892 175.800 0.266 0.000 1.037 374 F CA -0.389 57.717 58.000 0.176 0.000 1.195 374 F CB 0.453 39.471 39.000 0.030 0.000 1.034 374 F HN 0.754 nan 8.300 nan 0.000 0.552 375 Y N 4.016 124.356 120.300 0.067 0.000 2.274 375 Y HA -0.115 4.136 4.550 -0.499 0.000 0.290 375 Y C 1.659 177.370 175.900 -0.315 0.000 1.145 375 Y CA 1.163 59.188 58.100 -0.124 0.000 1.203 375 Y CB -0.663 37.662 38.460 -0.225 0.000 0.984 375 Y HN 0.472 nan 8.280 nan 0.000 0.533 376 K N 0.787 120.234 120.400 -1.588 0.000 2.280 376 K HA -0.066 3.954 4.320 -0.499 0.000 0.202 376 K C 1.859 178.075 176.600 -0.641 0.000 1.047 376 K CA 1.392 56.926 56.287 -1.256 0.000 0.942 376 K CB -0.289 31.334 32.500 -1.461 0.000 0.739 376 K HN 0.424 nan 8.250 nan 0.000 0.457 377 L N -0.454 120.473 121.223 -0.493 0.000 2.191 377 L HA -0.146 3.895 4.340 -0.499 0.000 0.212 377 L C 1.489 178.059 176.870 -0.499 0.000 1.103 377 L CA 1.194 55.804 54.840 -0.384 0.000 0.769 377 L CB -0.184 41.684 42.059 -0.317 0.000 0.908 377 L HN 0.107 nan 8.230 nan 0.000 0.438 378 F N -1.391 118.469 119.950 -0.149 0.000 2.721 378 F HA 0.203 4.431 4.527 -0.499 0.000 0.301 378 F C 0.125 175.850 175.800 -0.124 0.000 1.096 378 F CA -0.329 57.624 58.000 -0.079 0.000 1.308 378 F CB 0.240 39.256 39.000 0.028 0.000 1.086 378 F HN -0.050 nan 8.300 nan 0.000 0.587 379 D N 0.000 120.356 120.400 -0.073 0.000 6.856 379 D HA 0.000 4.341 4.640 -0.499 0.000 0.175 379 D CA 0.000 53.939 54.000 -0.101 0.000 0.868 379 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 379 D HN 0.000 nan 8.370 nan 0.000 0.683