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 3cw2_1_B DATA FIRST_RESID 2 DATA SEQUENCE AWPKVQPEVN IGVVGHVDHG KTTLVQAITG IWTSXXXXXX XXXXTIKLGY DATA SEQUENCE AETNIGVcES cKKPEAYVTE PScKScGSDD EPKFLRRISF IDAPGHEVLM DATA SEQUENCE ATMLSGAALM DGAILVVAAN EPFPQPQTRE HFVALGIIGV KNLIIVQNKV DATA SEQUENCE DVVSKEEALS QYRQIKQFTK GTWAENVPII PVSALHKINI DSLIEGIEEY DATA SEQUENCE IKTPYRDLSQ KPVMLVIRSF DVNKPGTQFN ELKGGVIGGS IIQGLFKVDQ DATA SEQUENCE EIKVLPGLRV EKQGKVSYEP IFTKISSIRF GDEEFKEAKP GGLVAIGTYL DATA SEQUENCE DPSLTKADNL LGSIITLADA EVPVLWNIRI KYNLLXXXXG AKEMLKVDPI DATA SEQUENCE RAKETLMLSV GSSTTLGIVT SVKKDEIEVE LRRPVAVWSN NIRTVISRQI DATA SEQUENCE AGRWRMIGWG LVEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.654 177.584 0.117 0.000 1.274 2 A CA 0.000 52.087 52.037 0.083 0.000 0.836 2 A CB 0.000 19.060 19.000 0.100 0.000 0.831 3 W N 2.179 123.424 121.300 -0.092 0.000 2.619 3 W HA 0.536 5.196 4.660 0.000 0.000 0.327 3 W C -2.998 173.381 176.519 -0.233 0.000 1.027 3 W CA -2.054 55.183 57.345 -0.180 0.000 1.233 3 W CB 1.579 30.915 29.460 -0.207 0.000 1.370 3 W HN 0.021 nan 8.180 nan 0.000 0.453 4 P HA -0.069 nan 4.420 nan 0.000 0.256 4 P C -0.281 176.975 177.300 -0.072 0.000 1.189 4 P CA 0.653 63.656 63.100 -0.162 0.000 0.808 4 P CB 0.249 31.855 31.700 -0.156 0.000 0.793 5 K N 3.728 124.154 120.400 0.043 0.000 2.363 5 K HA 0.238 4.558 4.320 0.000 0.000 0.289 5 K C 0.091 176.830 176.600 0.232 0.000 1.063 5 K CA -0.300 56.056 56.287 0.114 0.000 0.967 5 K CB 0.020 32.571 32.500 0.084 0.000 0.987 5 K HN 0.337 nan 8.250 nan 0.000 0.473 6 V N 1.018 121.065 119.914 0.222 0.000 3.119 6 V HA 0.495 4.615 4.120 0.000 0.000 0.311 6 V C -0.986 175.080 176.094 -0.046 0.000 1.259 6 V CA -1.104 61.282 62.300 0.144 0.000 1.067 6 V CB 1.539 33.441 31.823 0.131 0.000 1.123 6 V HN 0.817 nan 8.190 nan 0.000 0.463 7 Q N 0.102 119.595 119.800 -0.510 0.000 2.204 7 Q HA 0.724 5.064 4.340 0.000 0.000 0.254 7 Q C -2.812 172.954 176.000 -0.389 0.000 0.981 7 Q CA -2.077 53.253 55.803 -0.788 0.000 0.897 7 Q CB 0.741 28.410 28.738 -1.782 0.000 1.273 7 Q HN 0.542 nan 8.270 nan 0.000 0.464 8 P HA -0.071 nan 4.420 nan 0.000 0.267 8 P C -0.548 176.686 177.300 -0.109 0.000 1.200 8 P CA 0.268 63.316 63.100 -0.087 0.000 0.772 8 P CB 0.598 32.322 31.700 0.040 0.000 0.855 9 E N 0.607 120.772 120.200 -0.058 0.000 2.201 9 E HA 0.076 4.426 4.350 0.000 0.000 0.193 9 E C 0.284 176.855 176.600 -0.048 0.000 0.957 9 E CA 0.584 56.946 56.400 -0.063 0.000 0.858 9 E CB 0.299 29.967 29.700 -0.053 0.000 0.816 9 E HN 0.338 nan 8.360 nan 0.000 0.475 10 V N 0.845 120.733 119.914 -0.044 0.000 2.971 10 V HA 0.442 4.562 4.120 0.000 0.000 0.309 10 V C -1.636 174.420 176.094 -0.063 0.000 1.130 10 V CA -1.476 60.796 62.300 -0.046 0.000 0.964 10 V CB 1.852 33.642 31.823 -0.056 0.000 1.029 10 V HN 0.122 nan 8.190 nan 0.000 0.427 11 N N 3.777 122.451 118.700 -0.043 0.000 2.446 11 N HA 0.594 5.334 4.740 0.000 0.000 0.265 11 N C -0.476 174.980 175.510 -0.089 0.000 0.975 11 N CA -0.758 52.262 53.050 -0.051 0.000 0.928 11 N CB 1.549 40.069 38.487 0.055 0.000 1.160 11 N HN 0.688 nan 8.380 nan 0.000 0.495 12 I N 0.025 120.476 120.570 -0.198 0.000 3.276 12 I HA 0.497 4.667 4.170 0.000 0.000 0.306 12 I C 1.044 177.141 176.117 -0.032 0.000 1.060 12 I CA -0.738 60.471 61.300 -0.152 0.000 1.133 12 I CB 0.450 38.275 38.000 -0.291 0.000 1.473 12 I HN 0.711 nan 8.210 nan 0.000 0.649 13 G N 1.938 110.747 108.800 0.015 0.000 3.405 13 G HA2 0.500 4.460 3.960 0.000 0.000 0.318 13 G HA3 0.500 4.460 3.960 0.000 0.000 0.318 13 G C -0.758 174.178 174.900 0.061 0.000 1.597 13 G CA -0.232 44.894 45.100 0.042 0.000 1.022 13 G HN 0.281 nan 8.290 nan 0.000 0.506 14 V N 1.846 121.816 119.914 0.094 0.000 2.637 14 V HA 0.453 4.573 4.120 0.000 0.000 0.296 14 V C 0.564 176.655 176.094 -0.004 0.000 1.046 14 V CA -0.168 62.175 62.300 0.072 0.000 1.066 14 V CB 1.018 32.892 31.823 0.085 0.000 0.968 14 V HN 0.758 nan 8.190 nan 0.000 0.483 15 V N 1.980 121.885 119.914 -0.015 0.000 2.733 15 V HA 1.081 5.201 4.120 0.000 0.000 0.306 15 V C -0.063 176.001 176.094 -0.050 0.000 1.084 15 V CA 0.318 62.563 62.300 -0.093 0.000 0.905 15 V CB 1.180 32.928 31.823 -0.125 0.000 1.010 15 V HN 1.077 nan 8.190 nan 0.000 0.424 16 G N 3.019 111.765 108.800 -0.089 0.000 2.696 16 G HA2 0.501 4.461 3.960 0.000 0.000 0.151 16 G HA3 0.501 4.461 3.960 0.000 0.000 0.151 16 G C -0.187 174.733 174.900 0.034 0.000 1.197 16 G CA 0.470 45.564 45.100 -0.010 0.000 1.053 16 G HN 1.152 nan 8.290 nan 0.000 0.546 17 H N -1.157 117.952 119.070 0.066 0.000 2.587 17 H HA 0.678 5.234 4.556 0.000 0.000 0.312 17 H C 0.723 176.103 175.328 0.086 0.000 1.314 17 H CA 0.387 56.484 56.048 0.083 0.000 1.962 17 H CB -0.601 29.208 29.762 0.079 0.000 1.536 17 H HN 0.404 nan 8.280 nan 0.000 0.619 18 V N 2.559 122.509 119.914 0.061 0.000 2.837 18 V HA 0.032 4.152 4.120 0.000 0.000 0.310 18 V C 0.869 176.953 176.094 -0.017 0.000 1.059 18 V CA -0.006 62.380 62.300 0.144 0.000 1.004 18 V CB 1.679 33.709 31.823 0.345 0.000 1.045 18 V HN 0.839 nan 8.190 nan 0.000 0.465 19 D N 0.336 120.779 120.400 0.071 0.000 2.310 19 D HA -0.249 4.391 4.640 0.000 0.000 0.212 19 D C 1.456 177.848 176.300 0.154 0.000 0.965 19 D CA 1.230 55.257 54.000 0.045 0.000 0.879 19 D CB -0.260 40.573 40.800 0.056 0.000 0.921 19 D HN 0.744 nan 8.370 nan 0.000 0.510 20 H N -0.176 118.971 119.070 0.128 0.000 2.547 20 H HA 0.181 4.737 4.556 0.000 0.000 0.266 20 H C 1.429 176.827 175.328 0.116 0.000 0.988 20 H CA 1.043 57.180 56.048 0.149 0.000 1.147 20 H CB 0.381 30.224 29.762 0.136 0.000 1.365 20 H HN 0.349 nan 8.280 nan 0.000 0.589 21 G N 0.468 109.308 108.800 0.066 0.000 2.894 21 G HA2 -0.063 3.897 3.960 0.000 0.000 0.202 21 G HA3 -0.063 3.897 3.960 0.000 0.000 0.202 21 G C 1.669 176.451 174.900 -0.198 0.000 1.130 21 G CA 0.056 45.112 45.100 -0.074 0.000 0.820 21 G HN 0.243 nan 8.290 nan 0.000 0.647 22 K N 0.194 120.415 120.400 -0.299 0.000 2.168 22 K HA 0.101 4.421 4.320 0.000 0.000 0.201 22 K C 1.979 178.490 176.600 -0.149 0.000 1.049 22 K CA 1.453 57.627 56.287 -0.189 0.000 0.974 22 K CB -0.998 31.389 32.500 -0.189 0.000 0.792 22 K HN 0.080 nan 8.250 nan 0.000 0.463 23 T N 1.887 116.349 114.554 -0.154 0.000 2.881 23 T HA -0.061 4.289 4.350 0.000 0.000 0.270 23 T C 1.666 176.274 174.700 -0.152 0.000 1.068 23 T CA 1.924 63.904 62.100 -0.201 0.000 1.131 23 T CB -0.302 68.405 68.868 -0.268 0.000 0.871 23 T HN 0.386 nan 8.240 nan 0.000 0.479 24 T N 1.866 116.397 114.554 -0.038 0.000 2.857 24 T HA 0.151 4.501 4.350 0.000 0.000 0.266 24 T C 1.877 176.542 174.700 -0.058 0.000 1.048 24 T CA 0.453 62.568 62.100 0.025 0.000 1.139 24 T CB -0.273 68.549 68.868 -0.077 0.000 0.874 24 T HN 0.228 nan 8.240 nan 0.000 0.455 25 L N 1.078 122.244 121.223 -0.094 0.000 2.093 25 L HA -0.065 4.275 4.340 0.000 0.000 0.208 25 L C 2.349 179.109 176.870 -0.183 0.000 1.085 25 L CA 0.931 55.707 54.840 -0.108 0.000 0.755 25 L CB -0.218 41.790 42.059 -0.084 0.000 0.904 25 L HN 0.093 nan 8.230 nan 0.000 0.435 26 V N -0.336 119.436 119.914 -0.236 0.000 2.407 26 V HA -0.338 3.782 4.120 0.000 0.000 0.248 26 V C 2.378 178.290 176.094 -0.303 0.000 1.055 26 V CA 2.105 64.173 62.300 -0.386 0.000 1.049 26 V CB -0.576 31.041 31.823 -0.343 0.000 0.662 26 V HN 0.597 nan 8.190 nan 0.000 0.455 27 Q N -0.239 119.461 119.800 -0.167 0.000 2.224 27 Q HA -0.166 4.175 4.340 0.000 0.000 0.203 27 Q C 2.194 178.147 176.000 -0.078 0.000 0.970 27 Q CA 1.556 57.315 55.803 -0.074 0.000 0.865 27 Q CB -0.162 28.626 28.738 0.084 0.000 0.922 27 Q HN 0.655 nan 8.270 nan 0.000 0.445 28 A N 0.743 123.505 122.820 -0.097 0.000 1.873 28 A HA -0.125 4.195 4.320 0.000 0.000 0.215 28 A C 1.916 179.446 177.584 -0.090 0.000 1.186 28 A CA 1.169 53.159 52.037 -0.078 0.000 0.616 28 A CB -0.502 18.458 19.000 -0.067 0.000 0.823 28 A HN 0.436 nan 8.150 nan 0.000 0.442 29 I N -0.590 119.889 120.570 -0.152 0.000 2.110 29 I HA -0.199 3.971 4.170 0.000 0.000 0.236 29 I C 2.638 178.683 176.117 -0.119 0.000 1.068 29 I CA 1.795 63.007 61.300 -0.146 0.000 1.333 29 I CB -1.137 36.696 38.000 -0.278 0.000 1.054 29 I HN 0.233 nan 8.210 nan 0.000 0.402 30 T N 0.083 114.530 114.554 -0.179 0.000 2.614 30 T HA -0.029 4.321 4.350 0.000 0.000 0.263 30 T C 1.522 176.178 174.700 -0.074 0.000 1.055 30 T CA 1.815 63.847 62.100 -0.112 0.000 1.162 30 T CB -0.562 68.224 68.868 -0.136 0.000 0.863 30 T HN 0.704 nan 8.240 nan 0.000 0.414 31 G N 0.980 109.738 108.800 -0.068 0.000 2.198 31 G HA2 -0.006 3.955 3.960 0.000 0.000 0.156 31 G HA3 -0.006 3.955 3.960 0.000 0.000 0.156 31 G C -0.182 174.709 174.900 -0.016 0.000 1.012 31 G CA -0.221 44.855 45.100 -0.040 0.000 0.692 31 G HN 0.725 nan 8.290 nan 0.000 0.492 32 I N -4.007 116.555 120.570 -0.013 0.000 2.769 32 I HA 0.682 4.852 4.170 0.000 0.000 0.298 32 I C -0.042 176.120 176.117 0.075 0.000 1.128 32 I CA -2.229 59.090 61.300 0.031 0.000 1.031 32 I CB 1.297 39.300 38.000 0.005 0.000 1.235 32 I HN 0.138 nan 8.210 nan 0.000 0.423 33 W N 5.159 126.417 121.300 -0.070 0.000 2.368 33 W HA 0.312 4.972 4.660 0.000 0.000 0.316 33 W C -0.547 175.937 176.519 -0.058 0.000 1.375 33 W CA -0.108 57.196 57.345 -0.069 0.000 1.261 33 W CB 1.214 30.640 29.460 -0.057 0.000 1.298 33 W HN 0.780 nan 8.180 nan 0.000 0.539 34 T N 5.397 119.532 114.554 -0.698 0.000 3.281 34 T HA 0.383 4.733 4.350 0.000 0.000 0.359 34 T C -0.296 173.922 174.700 -0.803 0.000 1.459 34 T CA 0.042 61.790 62.100 -0.586 0.000 1.114 34 T CB -0.619 68.026 68.868 -0.372 0.000 1.162 34 T HN 0.538 nan 8.240 nan 0.000 0.665 47 I N 0.655 121.196 120.570 -0.047 0.000 4.442 47 I HA 0.360 4.530 4.170 0.000 0.000 0.331 47 I C 1.163 177.259 176.117 -0.035 0.000 1.364 47 I CA -0.420 60.860 61.300 -0.033 0.000 1.207 47 I CB 0.382 38.374 38.000 -0.013 0.000 1.298 47 I HN 0.267 nan 8.210 nan 0.000 0.463 48 K N 0.713 121.088 120.400 -0.042 0.000 2.603 48 K HA 0.400 4.720 4.320 0.000 0.000 0.205 48 K C 0.738 177.314 176.600 -0.041 0.000 1.500 48 K CA 0.046 56.311 56.287 -0.038 0.000 1.059 48 K CB 0.922 33.404 32.500 -0.030 0.000 1.416 48 K HN 0.128 nan 8.250 nan 0.000 0.562 49 L N 3.104 124.303 121.223 -0.041 0.000 2.450 49 L HA 0.060 4.400 4.340 0.000 0.000 0.256 49 L C 0.525 177.405 176.870 0.017 0.000 1.374 49 L CA -0.172 54.662 54.840 -0.010 0.000 1.210 49 L CB -0.489 41.570 42.059 -0.000 0.000 1.394 49 L HN 0.128 nan 8.230 nan 0.000 0.438 50 G N 1.700 110.509 108.800 0.016 0.000 3.102 50 G HA2 0.013 3.973 3.960 0.000 0.000 0.264 50 G HA3 0.013 3.973 3.960 0.000 0.000 0.264 50 G C -0.774 174.209 174.900 0.137 0.000 0.788 50 G CA -0.033 45.075 45.100 0.014 0.000 2.029 50 G HN 0.359 nan 8.290 nan 0.000 0.608 51 Y N 1.003 121.280 120.300 -0.039 0.000 2.329 51 Y HA 0.595 5.145 4.550 0.000 0.000 0.328 51 Y C -0.461 175.447 175.900 0.014 0.000 0.992 51 Y CA -1.763 56.342 58.100 0.008 0.000 1.151 51 Y CB 1.996 40.460 38.460 0.007 0.000 1.150 51 Y HN 0.475 nan 8.280 nan 0.000 0.450 52 A N 5.633 128.295 122.820 -0.263 0.000 2.547 52 A HA 0.531 4.851 4.320 0.000 0.000 0.279 52 A C -1.179 176.298 177.584 -0.178 0.000 1.088 52 A CA -0.813 51.087 52.037 -0.229 0.000 0.796 52 A CB 0.685 19.610 19.000 -0.124 0.000 1.308 52 A HN 0.739 nan 8.150 nan 0.000 0.415 53 E N 0.610 120.654 120.200 -0.259 0.000 2.314 53 E HA 0.704 5.054 4.350 0.000 0.000 0.262 53 E C -0.142 176.460 176.600 0.004 0.000 1.093 53 E CA -0.546 55.786 56.400 -0.113 0.000 0.908 53 E CB 1.707 31.325 29.700 -0.136 0.000 1.091 53 E HN 0.500 nan 8.360 nan 0.000 0.425 54 T N 0.411 115.004 114.554 0.066 0.000 2.840 54 T HA 0.220 4.570 4.350 0.000 0.000 0.317 54 T C -1.497 173.253 174.700 0.084 0.000 1.401 54 T CA -0.886 61.253 62.100 0.064 0.000 1.028 54 T CB 0.968 69.901 68.868 0.109 0.000 1.317 54 T HN 0.385 nan 8.240 nan 0.000 0.495 55 N N 2.210 120.928 118.700 0.030 0.000 2.489 55 N HA 0.518 5.258 4.740 0.000 0.000 0.284 55 N C -0.810 174.792 175.510 0.153 0.000 1.158 55 N CA -0.554 52.554 53.050 0.096 0.000 0.965 55 N CB 1.123 39.511 38.487 -0.166 0.000 1.195 55 N HN 0.479 nan 8.380 nan 0.000 0.506 56 I N 0.808 121.590 120.570 0.352 0.000 2.439 56 I HA 0.425 4.595 4.170 0.000 0.000 0.285 56 I C 0.607 177.025 176.117 0.502 0.000 1.021 56 I CA -0.515 60.988 61.300 0.339 0.000 1.091 56 I CB 0.896 39.066 38.000 0.284 0.000 1.242 56 I HN 0.459 nan 8.210 nan 0.000 0.439 57 G N 4.052 113.098 108.800 0.411 0.000 2.714 57 G HA2 0.753 4.713 3.960 0.000 0.000 0.292 57 G HA3 0.753 4.713 3.960 0.000 0.000 0.292 57 G C -1.650 173.363 174.900 0.188 0.000 1.308 57 G CA -0.819 44.578 45.100 0.495 0.000 0.964 57 G HN 0.415 nan 8.290 nan 0.000 0.484 58 V N -1.155 118.813 119.914 0.090 0.000 2.950 58 V HA 0.427 4.547 4.120 0.000 0.000 0.295 58 V C -1.221 174.828 176.094 -0.075 0.000 1.297 58 V CA -0.820 61.387 62.300 -0.155 0.000 0.962 58 V CB 1.438 32.959 31.823 -0.503 0.000 1.081 58 V HN 0.983 nan 8.190 nan 0.000 0.432 59 c N 5.361 123.914 118.600 -0.078 0.000 2.225 59 c HA 0.405 4.975 4.570 0.000 0.000 0.328 59 c C 1.508 175.564 174.090 -0.057 0.000 1.187 59 c CA -0.308 56.000 56.329 -0.035 0.000 1.665 59 c CB -0.262 42.246 42.510 -0.004 0.000 2.253 59 c HN 1.026 nan 8.230 nan 0.000 0.497 60 E N 0.909 121.080 120.200 -0.049 0.000 2.208 60 E HA -0.102 4.248 4.350 0.000 0.000 0.193 60 E C 1.567 178.154 176.600 -0.021 0.000 0.988 60 E CA 0.810 57.186 56.400 -0.041 0.000 0.828 60 E CB 0.093 29.772 29.700 -0.035 0.000 0.763 60 E HN 0.634 nan 8.360 nan 0.000 0.478 61 S N 0.023 115.714 115.700 -0.014 0.000 2.786 61 S HA 0.037 4.507 4.470 0.000 0.000 0.223 61 S C 0.378 174.977 174.600 -0.001 0.000 0.956 61 S CA -0.199 57.998 58.200 -0.005 0.000 0.961 61 S CB -0.194 63.005 63.200 -0.001 0.000 0.784 61 S HN 0.242 nan 8.310 nan 0.000 0.519 62 c N 0.327 118.924 118.600 -0.004 0.000 4.212 62 c HA 0.584 5.154 4.570 0.000 0.000 0.235 62 c C -0.167 173.926 174.090 0.005 0.000 3.607 62 c CA -0.887 55.443 56.329 0.002 0.000 1.820 62 c CB 0.707 43.219 42.510 0.003 0.000 4.340 62 c HN 0.249 nan 8.230 nan 0.000 0.498 63 K N 0.421 120.828 120.400 0.012 0.000 2.482 63 K HA 0.493 4.813 4.320 0.000 0.000 0.257 63 K C -1.422 175.204 176.600 0.043 0.000 0.969 63 K CA -0.519 55.783 56.287 0.026 0.000 0.842 63 K CB 2.073 34.592 32.500 0.031 0.000 1.359 63 K HN 0.425 nan 8.250 nan 0.000 0.441 64 K N 1.011 121.453 120.400 0.070 0.000 2.185 64 K HA 0.375 4.695 4.320 0.000 0.000 0.240 64 K C -2.191 174.482 176.600 0.120 0.000 0.983 64 K CA -1.831 54.535 56.287 0.131 0.000 0.873 64 K CB 1.027 33.633 32.500 0.178 0.000 1.118 64 K HN 0.224 nan 8.250 nan 0.000 0.441 65 P HA 0.183 nan 4.420 nan 0.000 0.218 65 P C -0.793 176.646 177.300 0.232 0.000 1.826 65 P CA -0.036 63.208 63.100 0.240 0.000 0.946 65 P CB 0.203 32.000 31.700 0.160 0.000 1.728 66 E N 0.082 120.381 120.200 0.165 0.000 2.307 66 E HA 0.101 4.452 4.350 0.000 0.000 0.195 66 E C 1.805 178.473 176.600 0.113 0.000 0.975 66 E CA 0.239 56.713 56.400 0.123 0.000 0.878 66 E CB -0.152 29.595 29.700 0.078 0.000 0.845 66 E HN 0.201 nan 8.360 nan 0.000 0.488 67 A N 1.141 124.006 122.820 0.076 0.000 2.019 67 A HA -0.113 4.207 4.320 0.000 0.000 0.219 67 A C 0.461 178.034 177.584 -0.017 0.000 1.164 67 A CA 0.604 52.634 52.037 -0.010 0.000 0.644 67 A CB -0.706 18.233 19.000 -0.102 0.000 0.805 67 A HN 0.215 nan 8.150 nan 0.000 0.449 68 Y N 0.890 121.233 120.300 0.071 0.000 2.730 68 Y HA 0.278 4.828 4.550 0.000 0.000 0.357 68 Y C 0.740 176.680 175.900 0.067 0.000 1.167 68 Y CA 0.018 58.167 58.100 0.081 0.000 1.579 68 Y CB -0.162 38.347 38.460 0.080 0.000 1.262 68 Y HN 0.221 nan 8.280 nan 0.000 0.510 69 V N -0.100 119.911 119.914 0.163 0.000 3.193 69 V HA 0.560 4.680 4.120 0.000 0.000 0.320 69 V C 0.649 176.782 176.094 0.064 0.000 1.112 69 V CA -0.155 62.199 62.300 0.090 0.000 1.026 69 V CB 1.676 33.520 31.823 0.034 0.000 1.128 69 V HN 0.603 nan 8.190 nan 0.000 0.452 70 T N -3.046 111.507 114.554 -0.000 0.000 2.985 70 T HA 0.346 4.696 4.350 0.000 0.000 0.254 70 T C 0.253 174.864 174.700 -0.148 0.000 1.021 70 T CA -0.010 62.069 62.100 -0.036 0.000 0.957 70 T CB 0.063 68.921 68.868 -0.015 0.000 1.047 70 T HN 0.708 nan 8.240 nan 0.000 0.511 71 E N 2.081 122.180 120.200 -0.169 0.000 2.266 71 E HA 0.412 4.762 4.350 0.000 0.000 0.268 71 E C -3.095 173.327 176.600 -0.296 0.000 0.879 71 E CA -2.747 53.505 56.400 -0.248 0.000 0.762 71 E CB 1.776 31.389 29.700 -0.146 0.000 1.199 71 E HN 0.034 nan 8.360 nan 0.000 0.422 72 P HA 0.136 nan 4.420 nan 0.000 0.266 72 P C -0.847 176.424 177.300 -0.050 0.000 1.419 72 P CA 0.369 63.281 63.100 -0.314 0.000 1.112 72 P CB 0.217 31.763 31.700 -0.257 0.000 1.438 73 S N 1.991 117.692 115.700 0.001 0.000 2.658 73 S HA 0.099 4.569 4.470 0.000 0.000 0.312 73 S C -0.242 174.380 174.600 0.037 0.000 1.006 73 S CA -0.548 57.670 58.200 0.030 0.000 0.855 73 S CB 0.059 63.260 63.200 0.003 0.000 1.053 73 S HN 0.261 nan 8.310 nan 0.000 0.455 74 c N 5.337 123.966 118.600 0.048 0.000 2.329 74 c HA 0.270 4.840 4.570 0.000 0.000 0.399 74 c C 1.330 175.438 174.090 0.028 0.000 1.323 74 c CA -0.521 55.833 56.329 0.041 0.000 1.721 74 c CB -1.666 40.870 42.510 0.043 0.000 2.124 74 c HN 0.548 nan 8.230 nan 0.000 0.585 75 K N 0.375 120.789 120.400 0.022 0.000 2.551 75 K HA 0.114 4.434 4.320 0.000 0.000 0.204 75 K C 1.011 177.622 176.600 0.019 0.000 1.033 75 K CA 0.193 56.491 56.287 0.017 0.000 1.187 75 K CB 0.163 32.670 32.500 0.012 0.000 0.900 75 K HN 0.404 nan 8.250 nan 0.000 0.499 76 S N -0.522 115.192 115.700 0.024 0.000 2.666 76 S HA -0.001 4.469 4.470 0.000 0.000 0.239 76 S C 1.257 175.874 174.600 0.029 0.000 1.031 76 S CA -0.180 58.037 58.200 0.028 0.000 1.015 76 S CB 0.184 63.404 63.200 0.035 0.000 0.981 76 S HN 0.581 nan 8.310 nan 0.000 0.547 77 c N -0.560 118.055 118.600 0.025 0.000 3.931 77 c HA 0.659 5.229 4.570 0.000 0.000 0.378 77 c C 1.441 175.543 174.090 0.019 0.000 1.554 77 c CA 0.272 56.615 56.329 0.023 0.000 1.926 77 c CB -0.206 42.317 42.510 0.021 0.000 2.837 77 c HN 0.599 nan 8.230 nan 0.000 0.701 78 G N 1.472 110.284 108.800 0.019 0.000 2.165 78 G HA2 -0.026 3.935 3.960 0.000 0.000 0.226 78 G HA3 -0.026 3.935 3.960 0.000 0.000 0.226 78 G C -0.182 174.728 174.900 0.017 0.000 1.035 78 G CA 0.522 45.632 45.100 0.017 0.000 0.744 78 G HN 1.077 nan 8.290 nan 0.000 0.501 79 S N -1.504 114.208 115.700 0.019 0.000 2.648 79 S HA 0.699 5.169 4.470 0.000 0.000 0.305 79 S C 0.633 175.247 174.600 0.024 0.000 1.094 79 S CA -0.001 58.211 58.200 0.020 0.000 0.983 79 S CB 1.488 64.700 63.200 0.020 0.000 1.101 79 S HN 0.092 nan 8.310 nan 0.000 0.514 80 D N 0.546 120.959 120.400 0.023 0.000 2.525 80 D HA 0.106 4.746 4.640 0.000 0.000 0.248 80 D C -0.247 176.073 176.300 0.032 0.000 1.000 80 D CA 0.473 54.488 54.000 0.025 0.000 0.923 80 D CB -0.293 40.519 40.800 0.020 0.000 1.101 80 D HN 0.742 nan 8.370 nan 0.000 0.493 81 D N 2.213 122.630 120.400 0.028 0.000 2.488 81 D HA -0.065 4.575 4.640 0.000 0.000 0.238 81 D C 0.308 176.636 176.300 0.047 0.000 1.138 81 D CA 0.149 54.167 54.000 0.030 0.000 0.873 81 D CB 0.732 41.543 40.800 0.019 0.000 1.183 81 D HN -0.093 nan 8.370 nan 0.000 0.458 82 E N 2.339 122.573 120.200 0.057 0.000 2.413 82 E HA 0.163 4.513 4.350 0.000 0.000 0.263 82 E C -1.793 174.864 176.600 0.095 0.000 1.015 82 E CA -1.148 55.311 56.400 0.099 0.000 0.916 82 E CB -0.393 29.367 29.700 0.099 0.000 0.947 82 E HN 0.433 nan 8.360 nan 0.000 0.440 83 P HA 0.063 nan 4.420 nan 0.000 0.274 83 P C -0.115 177.219 177.300 0.057 0.000 1.260 83 P CA -0.302 62.898 63.100 0.168 0.000 0.793 83 P CB 0.544 32.443 31.700 0.331 0.000 1.048 84 K N 1.346 121.766 120.400 0.035 0.000 2.201 84 K HA 0.244 4.564 4.320 0.000 0.000 0.278 84 K C -1.038 175.546 176.600 -0.027 0.000 1.027 84 K CA -0.543 55.711 56.287 -0.055 0.000 0.909 84 K CB -0.052 32.422 32.500 -0.044 0.000 1.062 84 K HN 0.492 nan 8.250 nan 0.000 0.465 85 F N 6.714 126.411 119.950 -0.422 0.000 2.421 85 F HA 0.040 4.567 4.527 0.000 0.000 0.358 85 F C 0.588 176.340 175.800 -0.080 0.000 1.115 85 F CA -0.846 56.935 58.000 -0.365 0.000 1.160 85 F CB 0.531 39.005 39.000 -0.878 0.000 1.123 85 F HN 0.401 nan 8.300 nan 0.000 0.508 86 L N 5.533 126.599 121.223 -0.262 0.000 2.115 86 L HA 0.239 4.579 4.340 0.000 0.000 0.200 86 L C 0.694 177.116 176.870 -0.747 0.000 1.094 86 L CA 1.156 55.773 54.840 -0.371 0.000 0.769 86 L CB -1.201 40.830 42.059 -0.047 0.000 0.931 86 L HN 0.713 nan 8.230 nan 0.000 0.455 87 R N -0.983 119.216 120.500 -0.502 0.000 2.741 87 R HA 0.517 4.857 4.340 0.000 0.000 0.274 87 R C -0.854 175.645 176.300 0.332 0.000 1.029 87 R CA -0.860 55.085 56.100 -0.258 0.000 0.880 87 R CB 1.856 32.088 30.300 -0.113 0.000 1.264 87 R HN -0.057 nan 8.270 nan 0.000 0.465 88 R N 1.721 122.416 120.500 0.326 0.000 2.445 88 R HA 0.550 4.890 4.340 0.000 0.000 0.308 88 R C -0.197 176.165 176.300 0.103 0.000 0.961 88 R CA -0.726 55.538 56.100 0.273 0.000 0.862 88 R CB 1.151 31.606 30.300 0.257 0.000 1.144 88 R HN 0.692 nan 8.270 nan 0.000 0.447 89 I N -1.019 119.591 120.570 0.068 0.000 3.540 89 I HA 0.694 4.865 4.170 0.000 0.000 0.288 89 I C -0.729 175.355 176.117 -0.054 0.000 1.169 89 I CA -0.900 60.380 61.300 -0.033 0.000 1.038 89 I CB 2.089 40.022 38.000 -0.112 0.000 1.338 89 I HN 0.540 nan 8.210 nan 0.000 0.507 90 S N 0.196 115.793 115.700 -0.172 0.000 2.556 90 S HA 0.729 5.199 4.470 0.000 0.000 0.271 90 S C -1.608 172.816 174.600 -0.292 0.000 1.135 90 S CA -0.469 57.667 58.200 -0.107 0.000 0.858 90 S CB 1.349 64.585 63.200 0.061 0.000 1.114 90 S HN 0.480 nan 8.310 nan 0.000 0.468 91 F N 2.147 122.086 119.950 -0.019 0.000 2.532 91 F HA 0.682 5.209 4.527 0.000 0.000 0.321 91 F C -0.102 175.725 175.800 0.044 0.000 1.089 91 F CA -0.689 57.311 58.000 0.000 0.000 0.926 91 F CB 1.941 40.917 39.000 -0.040 0.000 1.168 91 F HN 0.413 nan 8.300 nan 0.000 0.459 92 I N 3.678 124.371 120.570 0.205 0.000 2.468 92 I HA 0.255 4.425 4.170 0.000 0.000 0.284 92 I C -1.366 174.799 176.117 0.079 0.000 1.038 92 I CA -0.574 60.809 61.300 0.138 0.000 1.083 92 I CB 1.425 39.486 38.000 0.101 0.000 1.223 92 I HN 0.577 nan 8.210 nan 0.000 0.443 93 D N 5.898 126.319 120.400 0.035 0.000 2.654 93 D HA 0.699 5.339 4.640 0.000 0.000 0.255 93 D C -0.483 175.784 176.300 -0.054 0.000 1.101 93 D CA -0.612 53.373 54.000 -0.025 0.000 1.116 93 D CB 1.730 42.492 40.800 -0.064 0.000 1.348 93 D HN 0.387 nan 8.370 nan 0.000 0.609 94 A N -0.620 122.148 122.820 -0.087 0.000 2.271 94 A HA 0.565 4.886 4.320 0.000 0.000 0.288 94 A C -2.170 175.310 177.584 -0.173 0.000 1.094 94 A CA -1.373 50.602 52.037 -0.103 0.000 0.828 94 A CB 0.063 19.014 19.000 -0.081 0.000 1.091 94 A HN 0.481 nan 8.150 nan 0.000 0.493 95 P HA 0.208 nan 4.420 nan 0.000 0.238 95 P C 0.851 177.867 177.300 -0.474 0.000 1.714 95 P CA 1.376 64.288 63.100 -0.315 0.000 0.908 95 P CB -0.089 31.434 31.700 -0.296 0.000 1.893 96 G N -0.113 108.497 108.800 -0.316 0.000 2.363 96 G HA2 -0.205 3.755 3.960 0.000 0.000 0.238 96 G HA3 -0.205 3.755 3.960 0.000 0.000 0.238 96 G C 0.102 174.937 174.900 -0.107 0.000 1.062 96 G CA -0.078 44.901 45.100 -0.202 0.000 0.629 96 G HN 0.643 nan 8.290 nan 0.000 0.514 97 H N -0.765 118.307 119.070 0.004 0.000 2.877 97 H HA 0.694 5.250 4.556 0.000 0.000 0.347 97 H C -0.348 174.999 175.328 0.030 0.000 1.042 97 H CA -0.328 55.736 56.048 0.026 0.000 1.276 97 H CB 1.670 31.456 29.762 0.040 0.000 1.681 97 H HN 0.252 nan 8.280 nan 0.000 0.521 98 E N 3.214 123.511 120.200 0.162 0.000 2.496 98 E HA 0.056 4.406 4.350 0.000 0.000 0.200 98 E C 1.174 177.915 176.600 0.234 0.000 1.016 98 E CA 0.012 56.508 56.400 0.159 0.000 0.962 98 E CB 0.508 30.257 29.700 0.082 0.000 1.071 98 E HN 0.554 nan 8.360 nan 0.000 0.457 99 V N -1.247 118.797 119.914 0.217 0.000 3.026 99 V HA -0.099 4.021 4.120 0.000 0.000 0.265 99 V C 1.458 177.615 176.094 0.104 0.000 1.121 99 V CA 1.014 63.406 62.300 0.153 0.000 1.142 99 V CB -0.581 31.300 31.823 0.097 0.000 0.730 99 V HN 0.303 nan 8.190 nan 0.000 0.503 100 L N 0.292 121.585 121.223 0.118 0.000 2.783 100 L HA 0.431 4.771 4.340 0.000 0.000 0.236 100 L C 1.044 177.970 176.870 0.095 0.000 1.225 100 L CA -0.042 54.849 54.840 0.085 0.000 1.026 100 L CB -0.149 41.958 42.059 0.080 0.000 1.314 100 L HN 0.398 nan 8.230 nan 0.000 0.489 101 M N 0.277 119.945 119.600 0.112 0.000 2.350 101 M HA -0.306 4.174 4.480 0.000 0.000 0.190 101 M C 0.852 177.207 176.300 0.093 0.000 0.710 101 M CA 0.475 55.839 55.300 0.107 0.000 0.495 101 M CB -0.277 32.375 32.600 0.086 0.000 1.136 101 M HN 0.443 nan 8.290 nan 0.000 0.901 102 A N 0.398 123.276 122.820 0.096 0.000 2.582 102 A HA 0.098 4.418 4.320 0.000 0.000 0.183 102 A C 0.769 178.383 177.584 0.050 0.000 1.414 102 A CA 1.544 53.621 52.037 0.067 0.000 0.708 102 A CB -0.608 18.425 19.000 0.055 0.000 1.020 102 A HN 0.685 nan 8.150 nan 0.000 0.517 103 T N 0.845 115.422 114.554 0.037 0.000 3.462 103 T HA 0.245 4.595 4.350 0.000 0.000 0.257 103 T C 0.604 175.326 174.700 0.036 0.000 1.015 103 T CA 0.418 62.533 62.100 0.025 0.000 1.135 103 T CB -0.014 68.862 68.868 0.013 0.000 1.061 103 T HN 0.403 nan 8.240 nan 0.000 0.772 104 M N 2.282 121.903 119.600 0.035 0.000 2.755 104 M HA 0.387 4.867 4.480 0.000 0.000 0.247 104 M C 1.296 177.598 176.300 0.003 0.000 1.275 104 M CA 0.986 56.306 55.300 0.034 0.000 1.252 104 M CB 0.024 32.647 32.600 0.039 0.000 1.215 104 M HN 0.366 nan 8.290 nan 0.000 0.527 105 L N -1.413 119.806 121.223 -0.006 0.000 2.803 105 L HA 0.260 4.600 4.340 0.000 0.000 0.246 105 L C 1.768 178.636 176.870 -0.003 0.000 1.100 105 L CA 0.636 55.464 54.840 -0.021 0.000 0.919 105 L CB -0.296 41.737 42.059 -0.044 0.000 1.285 105 L HN 0.380 nan 8.230 nan 0.000 0.522 106 S N -0.103 115.599 115.700 0.003 0.000 2.442 106 S HA -0.064 4.407 4.470 0.000 0.000 0.236 106 S C 1.465 176.070 174.600 0.008 0.000 1.007 106 S CA 1.373 59.578 58.200 0.009 0.000 0.965 106 S CB -0.156 63.048 63.200 0.006 0.000 0.773 106 S HN 0.552 nan 8.310 nan 0.000 0.504 107 G N -0.566 108.237 108.800 0.005 0.000 3.899 107 G HA2 0.575 4.535 3.960 0.000 0.000 0.293 107 G HA3 0.575 4.535 3.960 0.000 0.000 0.293 107 G C 0.912 175.814 174.900 0.003 0.000 1.054 107 G CA 0.402 45.502 45.100 0.001 0.000 0.846 107 G HN 0.446 nan 8.290 nan 0.000 0.525 108 A N 1.007 123.831 122.820 0.007 0.000 1.873 108 A HA 0.313 4.633 4.320 0.000 0.000 0.215 108 A C 2.492 180.083 177.584 0.012 0.000 1.186 108 A CA 1.791 53.829 52.037 0.001 0.000 0.616 108 A CB -0.420 18.579 19.000 -0.003 0.000 0.823 108 A HN 0.833 nan 8.150 nan 0.000 0.442 109 A N -1.379 121.461 122.820 0.033 0.000 2.258 109 A HA 0.362 4.682 4.320 0.000 0.000 0.206 109 A C 0.947 178.535 177.584 0.006 0.000 1.222 109 A CA 0.573 52.629 52.037 0.031 0.000 0.822 109 A CB -0.396 18.634 19.000 0.049 0.000 0.804 109 A HN 0.342 nan 8.150 nan 0.000 0.483 110 L N -1.581 119.643 121.223 0.003 0.000 3.014 110 L HA 0.489 4.829 4.340 0.000 0.000 0.263 110 L C 0.072 176.945 176.870 0.005 0.000 1.207 110 L CA 0.632 55.472 54.840 0.001 0.000 1.017 110 L CB 0.088 42.143 42.059 -0.007 0.000 1.360 110 L HN 0.412 nan 8.230 nan 0.000 0.560 111 M N -0.574 119.025 119.600 -0.002 0.000 2.164 111 M HA 0.280 4.760 4.480 0.000 0.000 0.260 111 M C -0.558 175.732 176.300 -0.017 0.000 0.974 111 M CA -0.016 55.279 55.300 -0.009 0.000 1.020 111 M CB 1.500 34.096 32.600 -0.008 0.000 1.903 111 M HN -0.039 nan 8.290 nan 0.000 0.469 112 D N 2.147 122.534 120.400 -0.022 0.000 2.355 112 D HA 0.244 4.884 4.640 0.000 0.000 0.206 112 D C 0.782 177.069 176.300 -0.022 0.000 1.010 112 D CA 0.559 54.545 54.000 -0.023 0.000 0.875 112 D CB 1.007 41.791 40.800 -0.026 0.000 0.966 112 D HN 0.727 nan 8.370 nan 0.000 0.512 113 G N -0.301 108.484 108.800 -0.024 0.000 3.086 113 G HA2 0.680 4.640 3.960 0.000 0.000 0.282 113 G HA3 0.680 4.640 3.960 0.000 0.000 0.282 113 G C -1.616 173.286 174.900 0.004 0.000 1.343 113 G CA -0.314 44.780 45.100 -0.009 0.000 0.895 113 G HN 0.135 nan 8.290 nan 0.000 0.557 114 A N -0.507 122.331 122.820 0.031 0.000 2.512 114 A HA 0.614 4.934 4.320 0.000 0.000 0.294 114 A C -1.327 176.309 177.584 0.087 0.000 1.054 114 A CA -0.427 51.643 52.037 0.055 0.000 0.756 114 A CB 0.787 19.823 19.000 0.061 0.000 1.293 114 A HN 0.614 nan 8.150 nan 0.000 0.395 115 I N 2.994 123.623 120.570 0.098 0.000 2.330 115 I HA 0.265 4.435 4.170 0.000 0.000 0.289 115 I C -0.638 175.546 176.117 0.111 0.000 1.001 115 I CA -0.730 60.640 61.300 0.116 0.000 1.193 115 I CB 1.677 39.766 38.000 0.149 0.000 1.345 115 I HN 0.578 nan 8.210 nan 0.000 0.461 116 L N 9.228 130.529 121.223 0.130 0.000 2.315 116 L HA 0.305 4.645 4.340 0.000 0.000 0.278 116 L C -0.265 176.677 176.870 0.120 0.000 1.088 116 L CA -0.216 54.714 54.840 0.150 0.000 0.899 116 L CB 0.718 42.910 42.059 0.221 0.000 1.277 116 L HN 0.281 nan 8.230 nan 0.000 0.431 117 V N 6.406 126.373 119.914 0.089 0.000 2.381 117 V HA 0.172 4.292 4.120 0.000 0.000 0.257 117 V C 0.721 176.889 176.094 0.124 0.000 1.057 117 V CA 0.153 62.498 62.300 0.074 0.000 1.013 117 V CB 0.369 32.203 31.823 0.018 0.000 1.069 117 V HN 0.624 nan 8.190 nan 0.000 0.484 118 V N 2.971 122.955 119.914 0.117 0.000 3.488 118 V HA 1.060 5.180 4.120 0.000 0.000 0.291 118 V C 0.152 176.312 176.094 0.109 0.000 1.163 118 V CA -0.473 61.907 62.300 0.134 0.000 0.971 118 V CB 1.774 33.651 31.823 0.090 0.000 1.245 118 V HN 0.905 nan 8.190 nan 0.000 0.456 119 A N -1.473 121.381 122.820 0.058 0.000 2.520 119 A HA 0.877 5.197 4.320 0.000 0.000 0.298 119 A C 0.580 178.136 177.584 -0.047 0.000 1.051 119 A CA -0.152 51.893 52.037 0.013 0.000 0.690 119 A CB 1.328 20.329 19.000 0.001 0.000 1.281 119 A HN 1.926 nan 8.150 nan 0.000 0.402 120 A N 1.772 124.549 122.820 -0.071 0.000 1.877 120 A HA -0.156 4.165 4.320 0.000 0.000 0.216 120 A C 1.667 179.211 177.584 -0.067 0.000 1.186 120 A CA 2.259 54.234 52.037 -0.103 0.000 0.620 120 A CB -1.042 17.896 19.000 -0.103 0.000 0.822 120 A HN 1.204 nan 8.150 nan 0.000 0.443 121 N N 0.060 118.732 118.700 -0.046 0.000 2.216 121 N HA -0.108 4.632 4.740 0.000 0.000 0.183 121 N C 0.887 176.374 175.510 -0.038 0.000 1.017 121 N CA 0.889 53.916 53.050 -0.038 0.000 0.861 121 N CB -0.398 38.069 38.487 -0.032 0.000 0.986 121 N HN 0.604 nan 8.380 nan 0.000 0.428 122 E N 1.777 121.948 120.200 -0.048 0.000 2.465 122 E HA 0.052 4.403 4.350 0.000 0.000 0.260 122 E C -2.122 174.477 176.600 -0.002 0.000 0.980 122 E CA -1.866 54.505 56.400 -0.049 0.000 0.927 122 E CB 0.446 30.099 29.700 -0.078 0.000 0.934 122 E HN 0.203 nan 8.360 nan 0.000 0.459 123 P HA -0.038 nan 4.420 nan 0.000 0.265 123 P C -1.210 176.121 177.300 0.051 0.000 1.187 123 P CA 0.555 63.661 63.100 0.011 0.000 0.766 123 P CB 0.212 31.898 31.700 -0.023 0.000 0.820 124 F N 4.480 124.358 119.950 -0.120 0.000 2.540 124 F HA 0.591 5.118 4.527 0.000 0.000 0.317 124 F C -2.562 173.098 175.800 -0.233 0.000 1.104 124 F CA -2.665 55.227 58.000 -0.180 0.000 0.913 124 F CB 1.682 40.582 39.000 -0.167 0.000 1.170 124 F HN 0.195 nan 8.300 nan 0.000 0.450 125 P HA 0.276 nan 4.420 nan 0.000 0.297 125 P C -1.219 175.747 177.300 -0.557 0.000 1.319 125 P CA -0.574 61.710 63.100 -1.359 0.000 0.810 125 P CB 1.143 31.660 31.700 -1.971 0.000 0.947 126 Q N 3.496 123.123 119.800 -0.287 0.000 2.386 126 Q HA -0.004 4.336 4.340 0.000 0.000 0.282 126 Q C -1.465 174.456 176.000 -0.132 0.000 1.050 126 Q CA -0.706 55.014 55.803 -0.138 0.000 0.918 126 Q CB 0.094 28.814 28.738 -0.031 0.000 1.266 126 Q HN 0.331 nan 8.270 nan 0.000 0.423 127 P HA -0.120 nan 4.420 nan 0.000 0.223 127 P C 1.005 178.297 177.300 -0.013 0.000 1.151 127 P CA 1.082 64.150 63.100 -0.053 0.000 0.787 127 P CB 0.220 31.898 31.700 -0.037 0.000 0.788 128 Q N -0.770 119.044 119.800 0.023 0.000 2.172 128 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 128 Q C 1.422 177.523 176.000 0.168 0.000 0.964 128 Q CA 1.530 57.388 55.803 0.091 0.000 0.855 128 Q CB -0.274 28.545 28.738 0.135 0.000 0.918 128 Q HN 0.148 nan 8.270 nan 0.000 0.444 129 T N 0.347 114.980 114.554 0.132 0.000 2.852 129 T HA 0.006 4.356 4.350 0.000 0.000 0.256 129 T C 1.697 176.509 174.700 0.187 0.000 1.038 129 T CA 0.279 62.496 62.100 0.195 0.000 1.141 129 T CB -0.046 68.884 68.868 0.104 0.000 0.869 129 T HN 0.168 nan 8.240 nan 0.000 0.439 130 R N 1.413 121.942 120.500 0.049 0.000 2.113 130 R HA -0.151 4.189 4.340 0.000 0.000 0.244 130 R C 2.245 178.662 176.300 0.196 0.000 1.142 130 R CA 1.711 57.865 56.100 0.090 0.000 0.953 130 R CB -0.533 29.760 30.300 -0.012 0.000 0.860 130 R HN 0.615 nan 8.270 nan 0.000 0.438 131 E N -0.996 119.240 120.200 0.060 0.000 2.023 131 E HA -0.201 4.149 4.350 0.000 0.000 0.196 131 E C 1.956 178.562 176.600 0.011 0.000 1.003 131 E CA 1.686 58.069 56.400 -0.029 0.000 0.809 131 E CB -0.342 29.222 29.700 -0.227 0.000 0.755 131 E HN 0.615 nan 8.360 nan 0.000 0.449 132 H N -0.939 118.242 119.070 0.185 0.000 2.457 132 H HA -0.079 4.477 4.556 0.000 0.000 0.294 132 H C 1.648 177.117 175.328 0.235 0.000 1.064 132 H CA 1.011 57.163 56.048 0.173 0.000 1.330 132 H CB -0.083 29.771 29.762 0.154 0.000 1.395 132 H HN 0.136 nan 8.280 nan 0.000 0.541 133 F N 1.112 121.228 119.950 0.278 0.000 2.014 133 F HA -0.232 4.295 4.527 0.000 0.000 0.295 133 F C 2.069 178.105 175.800 0.394 0.000 1.145 133 F CA 1.435 59.636 58.000 0.335 0.000 1.178 133 F CB -0.630 38.564 39.000 0.323 0.000 0.972 133 F HN -0.091 nan 8.300 nan 0.000 0.476 134 V N 0.807 120.962 119.914 0.401 0.000 2.809 134 V HA -0.173 3.948 4.120 0.000 0.000 0.256 134 V C 2.565 178.730 176.094 0.118 0.000 1.080 134 V CA 1.160 63.641 62.300 0.301 0.000 1.102 134 V CB -1.731 30.338 31.823 0.410 0.000 0.705 134 V HN 0.549 nan 8.190 nan 0.000 0.475 135 A N 0.697 123.583 122.820 0.110 0.000 1.834 135 A HA -0.160 4.160 4.320 0.000 0.000 0.216 135 A C 2.009 179.561 177.584 -0.054 0.000 1.203 135 A CA 1.925 53.982 52.037 0.032 0.000 0.621 135 A CB -0.663 18.378 19.000 0.069 0.000 0.841 135 A HN 0.427 nan 8.150 nan 0.000 0.446 136 L N 0.147 121.351 121.223 -0.031 0.000 2.376 136 L HA 0.056 4.396 4.340 0.000 0.000 0.219 136 L C 2.533 179.248 176.870 -0.259 0.000 1.133 136 L CA 1.285 56.064 54.840 -0.102 0.000 0.816 136 L CB -0.783 41.259 42.059 -0.029 0.000 0.933 136 L HN 0.441 nan 8.230 nan 0.000 0.449 137 G N -0.756 107.838 108.800 -0.344 0.000 2.559 137 G HA2 -0.126 3.835 3.960 0.000 0.000 0.216 137 G HA3 -0.126 3.835 3.960 0.000 0.000 0.216 137 G C 1.345 175.718 174.900 -0.878 0.000 1.126 137 G CA 0.421 44.987 45.100 -0.890 0.000 0.778 137 G HN 0.287 nan 8.290 nan 0.000 0.543 138 I N -0.315 119.987 120.570 -0.447 0.000 4.187 138 I HA 0.249 4.419 4.170 0.000 0.000 0.326 138 I C 2.059 177.985 176.117 -0.318 0.000 1.302 138 I CA -0.317 60.774 61.300 -0.348 0.000 1.196 138 I CB -0.210 37.617 38.000 -0.289 0.000 1.095 138 I HN -0.021 nan 8.210 nan 0.000 0.411 139 I N 1.935 122.337 120.570 -0.280 0.000 2.264 139 I HA -0.146 4.024 4.170 0.000 0.000 0.248 139 I C 1.866 177.866 176.117 -0.195 0.000 1.111 139 I CA 1.738 62.910 61.300 -0.213 0.000 1.382 139 I CB -0.636 37.272 38.000 -0.154 0.000 1.060 139 I HN 0.454 nan 8.210 nan 0.000 0.418 140 G N -0.671 107.984 108.800 -0.241 0.000 2.175 140 G HA2 -0.145 3.815 3.960 0.000 0.000 0.182 140 G HA3 -0.145 3.815 3.960 0.000 0.000 0.182 140 G C 0.423 175.216 174.900 -0.179 0.000 1.003 140 G CA -0.016 44.960 45.100 -0.206 0.000 0.666 140 G HN 0.486 nan 8.290 nan 0.000 0.506 141 V N 0.266 120.066 119.914 -0.190 0.000 2.162 141 V HA 0.554 4.674 4.120 0.000 0.000 0.255 141 V C 1.430 177.438 176.094 -0.143 0.000 1.304 141 V CA 0.032 62.256 62.300 -0.126 0.000 1.198 141 V CB 0.543 32.319 31.823 -0.078 0.000 1.333 141 V HN 0.376 nan 8.190 nan 0.000 0.493 142 K N 2.051 122.364 120.400 -0.144 0.000 2.459 142 K HA 0.019 4.340 4.320 0.000 0.000 0.193 142 K C 0.108 176.740 176.600 0.054 0.000 1.030 142 K CA 0.501 56.736 56.287 -0.088 0.000 1.026 142 K CB -0.368 32.080 32.500 -0.088 0.000 0.809 142 K HN 0.663 nan 8.250 nan 0.000 0.504 143 N N 2.224 120.944 118.700 0.034 0.000 3.050 143 N HA 0.140 4.880 4.740 0.000 0.000 0.289 143 N C -0.582 174.980 175.510 0.087 0.000 1.209 143 N CA -0.256 52.836 53.050 0.069 0.000 1.154 143 N CB 0.166 38.678 38.487 0.042 0.000 1.444 143 N HN 0.279 nan 8.380 nan 0.000 0.529 144 L N 0.241 121.540 121.223 0.126 0.000 2.301 144 L HA 0.746 5.086 4.340 0.000 0.000 0.264 144 L C -1.264 175.685 176.870 0.131 0.000 1.016 144 L CA -1.041 53.881 54.840 0.137 0.000 0.821 144 L CB 2.015 44.185 42.059 0.185 0.000 1.346 144 L HN 0.236 nan 8.230 nan 0.000 0.429 145 I N 2.380 123.020 120.570 0.117 0.000 2.656 145 I HA 0.419 4.589 4.170 0.000 0.000 0.292 145 I C -1.547 174.626 176.117 0.093 0.000 1.144 145 I CA -0.692 60.654 61.300 0.076 0.000 1.038 145 I CB 2.021 40.049 38.000 0.045 0.000 1.244 145 I HN 0.604 nan 8.210 nan 0.000 0.420 146 I N 7.719 128.336 120.570 0.079 0.000 2.342 146 I HA 0.244 4.414 4.170 0.000 0.000 0.291 146 I C -0.259 175.884 176.117 0.044 0.000 1.010 146 I CA -0.250 61.101 61.300 0.084 0.000 1.308 146 I CB 1.496 39.547 38.000 0.085 0.000 1.400 146 I HN 0.209 nan 8.210 nan 0.000 0.488 147 V N 6.837 126.780 119.914 0.048 0.000 2.275 147 V HA 0.279 4.399 4.120 0.000 0.000 0.272 147 V C 0.195 176.293 176.094 0.006 0.000 1.028 147 V CA -0.826 61.490 62.300 0.027 0.000 0.810 147 V CB 0.762 32.609 31.823 0.040 0.000 1.043 147 V HN 0.680 nan 8.190 nan 0.000 0.453 148 Q N 3.979 123.752 119.800 -0.044 0.000 2.325 148 Q HA 0.136 4.476 4.340 0.000 0.000 0.256 148 Q C 0.089 176.065 176.000 -0.040 0.000 1.142 148 Q CA 0.170 55.919 55.803 -0.090 0.000 0.902 148 Q CB 0.234 28.830 28.738 -0.236 0.000 1.350 148 Q HN 0.776 nan 8.270 nan 0.000 0.449 149 N N 1.902 120.607 118.700 0.009 0.000 2.530 149 N HA 0.220 4.960 4.740 0.000 0.000 0.283 149 N C -0.748 174.790 175.510 0.046 0.000 1.238 149 N CA -0.319 52.756 53.050 0.042 0.000 0.971 149 N CB 0.738 39.273 38.487 0.081 0.000 1.195 149 N HN 0.393 nan 8.380 nan 0.000 0.583 150 K N -0.611 119.833 120.400 0.073 0.000 3.016 150 K HA -0.109 4.211 4.320 0.000 0.000 0.262 150 K C 0.750 177.373 176.600 0.038 0.000 1.043 150 K CA 0.909 57.242 56.287 0.077 0.000 0.761 150 K CB -2.502 30.049 32.500 0.084 0.000 1.230 150 K HN 0.495 nan 8.250 nan 0.000 0.485 151 V N -1.925 118.001 119.914 0.020 0.000 3.541 151 V HA -0.079 4.041 4.120 0.000 0.000 0.267 151 V C 2.058 178.151 176.094 -0.001 0.000 1.213 151 V CA 1.292 63.587 62.300 -0.008 0.000 1.149 151 V CB -0.080 31.725 31.823 -0.030 0.000 0.822 151 V HN 0.270 nan 8.190 nan 0.000 0.462 152 D N 2.857 123.267 120.400 0.015 0.000 2.117 152 D HA -0.151 4.489 4.640 0.000 0.000 0.198 152 D C 1.321 177.617 176.300 -0.007 0.000 0.982 152 D CA 1.947 55.937 54.000 -0.018 0.000 0.828 152 D CB -0.490 40.287 40.800 -0.039 0.000 0.967 152 D HN 0.623 nan 8.370 nan 0.000 0.464 153 V N -0.532 119.397 119.914 0.025 0.000 2.584 153 V HA 0.550 4.670 4.120 0.000 0.000 0.319 153 V C 0.006 176.105 176.094 0.008 0.000 1.363 153 V CA -0.854 61.459 62.300 0.021 0.000 1.518 153 V CB -0.105 31.744 31.823 0.044 0.000 1.514 153 V HN 0.113 nan 8.190 nan 0.000 0.553 154 V N 0.815 120.727 119.914 -0.003 0.000 3.204 154 V HA 0.604 4.725 4.120 0.000 0.000 0.298 154 V C -0.000 176.087 176.094 -0.011 0.000 1.328 154 V CA -0.014 62.280 62.300 -0.010 0.000 1.035 154 V CB 2.637 34.449 31.823 -0.019 0.000 1.095 154 V HN 0.678 nan 8.190 nan 0.000 0.442 155 S N 2.647 118.341 115.700 -0.011 0.000 2.576 155 S HA 0.233 4.703 4.470 0.000 0.000 0.276 155 S C 0.969 175.567 174.600 -0.004 0.000 1.339 155 S CA 0.529 58.725 58.200 -0.006 0.000 1.039 155 S CB 0.964 64.161 63.200 -0.005 0.000 0.902 155 S HN 0.876 nan 8.310 nan 0.000 0.516 156 K N 2.166 122.568 120.400 0.004 0.000 2.116 156 K HA -0.029 4.291 4.320 0.000 0.000 0.203 156 K C 1.150 177.764 176.600 0.025 0.000 1.052 156 K CA 1.332 57.629 56.287 0.016 0.000 0.952 156 K CB -0.189 32.322 32.500 0.019 0.000 0.729 156 K HN 0.637 nan 8.250 nan 0.000 0.446 157 E N 0.741 120.951 120.200 0.017 0.000 2.418 157 E HA -0.117 4.233 4.350 0.000 0.000 0.197 157 E C 1.305 177.914 176.600 0.015 0.000 1.026 157 E CA 0.734 57.145 56.400 0.018 0.000 0.862 157 E CB 0.200 29.907 29.700 0.012 0.000 0.799 157 E HN 0.414 nan 8.360 nan 0.000 0.518 158 E N -0.586 119.617 120.200 0.005 0.000 2.415 158 E HA 0.116 4.466 4.350 0.000 0.000 0.197 158 E C 1.665 178.250 176.600 -0.024 0.000 1.007 158 E CA 0.476 56.872 56.400 -0.008 0.000 0.890 158 E CB 0.164 29.856 29.700 -0.014 0.000 0.891 158 E HN 0.234 nan 8.360 nan 0.000 0.496 159 A N 1.020 123.831 122.820 -0.015 0.000 1.898 159 A HA -0.033 4.288 4.320 0.000 0.000 0.214 159 A C 2.030 179.628 177.584 0.023 0.000 1.183 159 A CA 0.452 52.458 52.037 -0.051 0.000 0.622 159 A CB -0.420 18.567 19.000 -0.020 0.000 0.824 159 A HN 0.367 nan 8.150 nan 0.000 0.444 160 L N -0.722 120.580 121.223 0.131 0.000 2.156 160 L HA -0.087 4.253 4.340 0.000 0.000 0.208 160 L C 2.678 179.623 176.870 0.124 0.000 1.095 160 L CA 1.520 56.491 54.840 0.217 0.000 0.770 160 L CB -0.148 41.981 42.059 0.117 0.000 0.914 160 L HN 0.423 nan 8.230 nan 0.000 0.439 161 S N -0.656 115.074 115.700 0.049 0.000 2.368 161 S HA -0.273 4.198 4.470 0.000 0.000 0.225 161 S C 1.939 176.531 174.600 -0.013 0.000 1.030 161 S CA 1.692 59.903 58.200 0.020 0.000 0.999 161 S CB -0.128 63.076 63.200 0.006 0.000 0.844 161 S HN 0.560 nan 8.310 nan 0.000 0.459 162 Q N -0.429 119.331 119.800 -0.066 0.000 2.230 162 Q HA -0.008 4.332 4.340 0.000 0.000 0.202 162 Q C 1.481 177.342 176.000 -0.232 0.000 0.963 162 Q CA 1.476 57.174 55.803 -0.175 0.000 0.866 162 Q CB -0.620 27.985 28.738 -0.221 0.000 0.931 162 Q HN 0.667 nan 8.270 nan 0.000 0.452 163 Y N 0.510 120.727 120.300 -0.140 0.000 2.049 163 Y HA -0.179 4.371 4.550 0.000 0.000 0.277 163 Y C 2.102 177.924 175.900 -0.130 0.000 1.143 163 Y CA 1.794 59.814 58.100 -0.133 0.000 1.115 163 Y CB -0.144 38.269 38.460 -0.079 0.000 0.975 163 Y HN 0.103 nan 8.280 nan 0.000 0.487 164 R N 0.627 121.189 120.500 0.104 0.000 2.241 164 R HA -0.139 4.201 4.340 0.000 0.000 0.224 164 R C 1.881 178.198 176.300 0.029 0.000 1.101 164 R CA 0.930 57.060 56.100 0.050 0.000 0.995 164 R CB -0.750 29.576 30.300 0.042 0.000 0.870 164 R HN 0.600 nan 8.270 nan 0.000 0.463 165 Q N 0.172 119.954 119.800 -0.030 0.000 2.049 165 Q HA 0.037 4.377 4.340 0.000 0.000 0.198 165 Q C 2.200 178.195 176.000 -0.008 0.000 0.971 165 Q CA 1.012 56.818 55.803 0.005 0.000 0.833 165 Q CB -0.035 28.693 28.738 -0.017 0.000 0.896 165 Q HN 0.323 nan 8.270 nan 0.000 0.434 166 I N 0.903 121.223 120.570 -0.417 0.000 2.394 166 I HA -0.247 3.923 4.170 0.000 0.000 0.251 166 I C 2.064 178.236 176.117 0.093 0.000 1.136 166 I CA 0.736 61.853 61.300 -0.306 0.000 1.425 166 I CB -0.285 37.452 38.000 -0.437 0.000 1.079 166 I HN 0.080 nan 8.210 nan 0.000 0.425 167 K N 0.927 121.357 120.400 0.051 0.000 1.973 167 K HA -0.239 4.081 4.320 0.000 0.000 0.212 167 K C 2.031 178.679 176.600 0.080 0.000 1.047 167 K CA 1.524 57.849 56.287 0.062 0.000 0.937 167 K CB -0.803 31.721 32.500 0.040 0.000 0.721 167 K HN 0.377 nan 8.250 nan 0.000 0.440 168 Q N -0.042 119.819 119.800 0.101 0.000 2.226 168 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 168 Q C 2.021 178.098 176.000 0.129 0.000 0.975 168 Q CA 1.113 56.974 55.803 0.096 0.000 0.866 168 Q CB -0.079 28.717 28.738 0.097 0.000 0.915 168 Q HN 0.264 nan 8.270 nan 0.000 0.440 169 F N 0.881 120.874 119.950 0.072 0.000 2.128 169 F HA -0.081 4.446 4.527 0.000 0.000 0.295 169 F C 1.983 177.765 175.800 -0.030 0.000 1.100 169 F CA 1.762 59.789 58.000 0.045 0.000 1.260 169 F CB -0.524 38.582 39.000 0.178 0.000 1.009 169 F HN 0.054 nan 8.300 nan 0.000 0.476 170 T N -0.858 113.576 114.554 -0.200 0.000 3.380 170 T HA 0.068 4.418 4.350 0.000 0.000 0.250 170 T C 0.541 175.110 174.700 -0.219 0.000 1.082 170 T CA -0.419 61.479 62.100 -0.337 0.000 0.968 170 T CB -0.628 68.197 68.868 -0.071 0.000 1.027 170 T HN 0.003 nan 8.240 nan 0.000 0.575 171 K N 1.002 121.294 120.400 -0.180 0.000 2.234 171 K HA 0.446 4.766 4.320 0.000 0.000 0.282 171 K C 1.352 177.876 176.600 -0.126 0.000 1.039 171 K CA 0.766 56.990 56.287 -0.105 0.000 0.928 171 K CB 0.675 33.145 32.500 -0.050 0.000 1.039 171 K HN 0.403 nan 8.250 nan 0.000 0.470 172 G N 2.886 111.635 108.800 -0.084 0.000 2.579 172 G HA2 -0.339 3.621 3.960 0.000 0.000 0.222 172 G HA3 -0.339 3.621 3.960 0.000 0.000 0.222 172 G C 0.406 175.263 174.900 -0.071 0.000 1.201 172 G CA 0.477 45.539 45.100 -0.063 0.000 0.710 172 G HN 0.796 nan 8.290 nan 0.000 0.516 173 T N -0.705 113.743 114.554 -0.177 0.000 2.667 173 T HA 0.328 4.678 4.350 0.000 0.000 0.305 173 T C 1.369 175.974 174.700 -0.158 0.000 1.022 173 T CA 0.922 62.864 62.100 -0.264 0.000 0.995 173 T CB 0.305 68.775 68.868 -0.663 0.000 1.026 173 T HN 1.248 nan 8.240 nan 0.000 0.527 174 W N -0.302 121.021 121.300 0.038 0.000 2.387 174 W HA 0.229 4.889 4.660 0.000 0.000 0.272 174 W C 1.712 178.265 176.519 0.056 0.000 1.224 174 W CA 0.259 57.622 57.345 0.031 0.000 1.210 174 W CB -0.866 28.595 29.460 0.001 0.000 1.125 174 W HN 0.645 nan 8.180 nan 0.000 0.572 175 A N 1.293 123.961 122.820 -0.253 0.000 2.346 175 A HA 0.055 4.376 4.320 0.000 0.000 0.242 175 A C 1.826 179.395 177.584 -0.025 0.000 1.323 175 A CA 0.565 52.573 52.037 -0.048 0.000 0.940 175 A CB -1.065 17.908 19.000 -0.044 0.000 0.943 175 A HN 0.553 nan 8.150 nan 0.000 0.501 176 E N 0.562 120.756 120.200 -0.011 0.000 2.110 176 E HA -0.156 4.194 4.350 0.000 0.000 0.193 176 E C -0.138 176.479 176.600 0.028 0.000 0.988 176 E CA 0.985 57.384 56.400 -0.001 0.000 0.804 176 E CB 0.021 29.730 29.700 0.014 0.000 0.745 176 E HN 0.513 nan 8.360 nan 0.000 0.458 177 N N 0.727 119.462 118.700 0.058 0.000 2.679 177 N HA 0.133 4.873 4.740 0.000 0.000 0.302 177 N C -0.919 174.637 175.510 0.076 0.000 1.941 177 N CA -0.064 53.025 53.050 0.065 0.000 0.875 177 N CB 1.539 40.074 38.487 0.081 0.000 1.278 177 N HN 0.011 nan 8.380 nan 0.000 0.490 178 V N -1.248 118.701 119.914 0.059 0.000 2.612 178 V HA 0.770 4.890 4.120 0.000 0.000 0.301 178 V C -2.284 173.786 176.094 -0.039 0.000 1.046 178 V CA -1.958 60.368 62.300 0.043 0.000 0.946 178 V CB 1.317 33.204 31.823 0.107 0.000 1.003 178 V HN -0.006 nan 8.190 nan 0.000 0.459 179 P HA 0.613 nan 4.420 nan 0.000 0.276 179 P C -0.876 176.376 177.300 -0.079 0.000 1.244 179 P CA -0.310 62.646 63.100 -0.240 0.000 0.801 179 P CB 0.610 31.980 31.700 -0.551 0.000 1.006 180 I N 1.798 122.350 120.570 -0.029 0.000 2.529 180 I HA 0.350 4.521 4.170 0.000 0.000 0.284 180 I C -0.551 175.613 176.117 0.078 0.000 1.088 180 I CA -0.377 60.952 61.300 0.048 0.000 1.062 180 I CB 1.264 39.344 38.000 0.134 0.000 1.218 180 I HN 0.115 nan 8.210 nan 0.000 0.442 181 I N 7.575 128.166 120.570 0.034 0.000 2.378 181 I HA 0.417 4.588 4.170 0.000 0.000 0.291 181 I C -2.380 173.753 176.117 0.028 0.000 0.992 181 I CA -2.042 59.283 61.300 0.042 0.000 1.154 181 I CB 1.863 39.876 38.000 0.021 0.000 1.315 181 I HN 0.168 nan 8.210 nan 0.000 0.448 182 P HA 0.355 nan 4.420 nan 0.000 0.274 182 P C -0.807 176.506 177.300 0.022 0.000 1.231 182 P CA -0.275 62.833 63.100 0.013 0.000 0.790 182 P CB 1.460 33.189 31.700 0.047 0.000 0.951 183 V N 0.472 120.397 119.914 0.018 0.000 3.234 183 V HA 0.217 4.337 4.120 0.000 0.000 0.280 183 V C 0.866 176.990 176.094 0.050 0.000 1.580 183 V CA 0.241 62.561 62.300 0.033 0.000 1.032 183 V CB 1.683 33.523 31.823 0.029 0.000 1.203 183 V HN 0.628 nan 8.190 nan 0.000 0.459 184 S N 2.551 118.299 115.700 0.080 0.000 2.412 184 S HA 0.365 4.835 4.470 0.000 0.000 0.223 184 S C 1.598 176.267 174.600 0.114 0.000 1.048 184 S CA 1.317 59.612 58.200 0.158 0.000 0.954 184 S CB 0.493 63.873 63.200 0.300 0.000 0.840 184 S HN 2.751 nan 8.310 nan 0.000 0.503 185 A N 1.234 124.088 122.820 0.056 0.000 4.320 185 A HA -0.210 4.110 4.320 0.000 0.000 0.253 185 A C 1.387 178.924 177.584 -0.079 0.000 0.699 185 A CA 1.722 53.751 52.037 -0.013 0.000 1.188 185 A CB -2.403 16.586 19.000 -0.018 0.000 1.126 185 A HN 0.624 nan 8.150 nan 0.000 0.699 186 L N -1.125 120.020 121.223 -0.131 0.000 2.607 186 L HA 0.227 4.567 4.340 0.000 0.000 0.228 186 L C 1.599 178.067 176.870 -0.669 0.000 1.123 186 L CA 0.638 55.229 54.840 -0.414 0.000 0.890 186 L CB -0.096 41.659 42.059 -0.507 0.000 1.103 186 L HN 0.664 nan 8.230 nan 0.000 0.468 187 H N -1.533 117.527 119.070 -0.017 0.000 3.540 187 H HA 0.187 4.743 4.556 0.000 0.000 0.259 187 H C 0.122 175.445 175.328 -0.009 0.000 1.197 187 H CA -0.240 55.801 56.048 -0.011 0.000 1.136 187 H CB 0.727 30.487 29.762 -0.003 0.000 1.605 187 H HN 0.057 nan 8.280 nan 0.000 0.657 188 K N 1.389 121.835 120.400 0.076 0.000 3.071 188 K HA -0.150 4.170 4.320 0.000 0.000 0.265 188 K C 0.034 176.668 176.600 0.057 0.000 1.060 188 K CA 0.723 57.036 56.287 0.043 0.000 0.767 188 K CB -1.698 30.813 32.500 0.018 0.000 1.241 188 K HN 0.509 nan 8.250 nan 0.000 0.486 189 I N -2.958 117.657 120.570 0.075 0.000 2.392 189 I HA 0.377 4.547 4.170 0.000 0.000 0.295 189 I C 0.919 177.063 176.117 0.046 0.000 0.985 189 I CA -0.609 60.724 61.300 0.054 0.000 1.221 189 I CB 1.603 39.628 38.000 0.042 0.000 1.366 189 I HN 0.139 nan 8.210 nan 0.000 0.467 190 N N 3.063 121.788 118.700 0.042 0.000 2.900 190 N HA -0.244 4.496 4.740 0.000 0.000 0.240 190 N C 0.752 176.287 175.510 0.042 0.000 0.953 190 N CA 1.696 54.771 53.050 0.043 0.000 0.950 190 N CB -1.133 37.377 38.487 0.040 0.000 1.102 190 N HN 0.898 nan 8.380 nan 0.000 0.593 191 I N -3.117 117.476 120.570 0.039 0.000 2.756 191 I HA -0.112 4.058 4.170 0.000 0.000 0.262 191 I C 1.331 177.475 176.117 0.045 0.000 1.225 191 I CA 1.343 62.663 61.300 0.033 0.000 1.472 191 I CB -0.278 37.734 38.000 0.021 0.000 1.094 191 I HN -0.054 nan 8.210 nan 0.000 0.454 192 D N 1.943 122.379 120.400 0.060 0.000 2.104 192 D HA -0.162 4.478 4.640 0.000 0.000 0.194 192 D C 2.292 178.635 176.300 0.071 0.000 0.994 192 D CA 1.740 55.795 54.000 0.091 0.000 0.830 192 D CB -0.361 40.499 40.800 0.101 0.000 0.959 192 D HN 0.407 nan 8.370 nan 0.000 0.452 193 S N 0.746 116.476 115.700 0.050 0.000 2.423 193 S HA -0.047 4.423 4.470 0.000 0.000 0.231 193 S C 1.862 176.453 174.600 -0.014 0.000 1.014 193 S CA 0.000 58.213 58.200 0.021 0.000 0.965 193 S CB -0.133 63.091 63.200 0.039 0.000 0.785 193 S HN 0.242 nan 8.310 nan 0.000 0.495 194 L N 1.965 123.192 121.223 0.007 0.000 2.083 194 L HA -0.041 4.299 4.340 0.000 0.000 0.209 194 L C 1.782 178.651 176.870 -0.001 0.000 1.083 194 L CA 1.824 56.672 54.840 0.014 0.000 0.752 194 L CB -0.801 41.277 42.059 0.032 0.000 0.899 194 L HN 0.336 nan 8.230 nan 0.000 0.433 195 I N -0.281 120.277 120.570 -0.021 0.000 2.439 195 I HA -0.254 3.916 4.170 0.000 0.000 0.251 195 I C 2.496 178.426 176.117 -0.312 0.000 1.139 195 I CA 0.937 62.208 61.300 -0.049 0.000 1.438 195 I CB -0.357 37.674 38.000 0.051 0.000 1.085 195 I HN 0.356 nan 8.210 nan 0.000 0.427 196 E N 1.659 121.547 120.200 -0.520 0.000 2.077 196 E HA -0.199 4.151 4.350 0.000 0.000 0.193 196 E C 2.309 178.741 176.600 -0.281 0.000 0.989 196 E CA 1.451 57.353 56.400 -0.830 0.000 0.800 196 E CB -0.165 29.250 29.700 -0.475 0.000 0.746 196 E HN 0.505 nan 8.360 nan 0.000 0.452 197 G N 1.153 109.914 108.800 -0.065 0.000 2.422 197 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 197 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 197 G C 1.591 176.573 174.900 0.136 0.000 1.140 197 G CA 0.623 45.808 45.100 0.143 0.000 0.775 197 G HN 0.241 nan 8.290 nan 0.000 0.545 198 I N 0.557 121.151 120.570 0.040 0.000 2.208 198 I HA -0.145 4.025 4.170 0.000 0.000 0.245 198 I C 2.728 178.862 176.117 0.029 0.000 1.097 198 I CA 1.064 62.393 61.300 0.048 0.000 1.363 198 I CB -0.134 37.897 38.000 0.050 0.000 1.051 198 I HN 0.126 nan 8.210 nan 0.000 0.413 199 E N 0.790 120.981 120.200 -0.016 0.000 2.016 199 E HA -0.187 4.164 4.350 0.000 0.000 0.190 199 E C 2.118 178.706 176.600 -0.020 0.000 0.985 199 E CA 1.216 57.617 56.400 0.001 0.000 0.802 199 E CB -0.249 29.474 29.700 0.038 0.000 0.762 199 E HN 0.406 nan 8.360 nan 0.000 0.448 200 E N -0.452 119.715 120.200 -0.054 0.000 2.204 200 E HA -0.107 4.243 4.350 0.000 0.000 0.194 200 E C 1.090 177.471 176.600 -0.364 0.000 0.989 200 E CA 0.849 57.128 56.400 -0.202 0.000 0.824 200 E CB -0.018 29.528 29.700 -0.257 0.000 0.756 200 E HN 0.301 nan 8.360 nan 0.000 0.477 201 Y N -1.493 118.805 120.300 -0.003 0.000 2.453 201 Y HA 0.367 4.917 4.550 0.000 0.000 0.247 201 Y C 0.175 176.084 175.900 0.014 0.000 1.124 201 Y CA -0.158 57.950 58.100 0.013 0.000 1.243 201 Y CB 1.068 39.540 38.460 0.021 0.000 1.213 201 Y HN -0.134 nan 8.280 nan 0.000 0.523 202 I N 0.963 121.598 120.570 0.108 0.000 2.796 202 I HA 0.231 4.401 4.170 0.000 0.000 0.279 202 I C -0.791 175.336 176.117 0.017 0.000 1.289 202 I CA -0.731 60.604 61.300 0.059 0.000 1.021 202 I CB 0.505 38.532 38.000 0.046 0.000 1.414 202 I HN -0.215 nan 8.210 nan 0.000 0.562 203 K N 1.741 122.145 120.400 0.007 0.000 2.180 203 K HA 0.300 4.620 4.320 0.000 0.000 0.251 203 K C 0.295 176.892 176.600 -0.006 0.000 1.014 203 K CA -0.029 56.254 56.287 -0.006 0.000 0.913 203 K CB 0.418 32.911 32.500 -0.011 0.000 1.008 203 K HN 0.186 nan 8.250 nan 0.000 0.490 204 T N 4.013 118.560 114.554 -0.011 0.000 2.738 204 T HA 0.212 4.562 4.350 0.000 0.000 0.293 204 T C -2.143 172.559 174.700 0.005 0.000 0.913 204 T CA -1.219 60.872 62.100 -0.014 0.000 1.103 204 T CB 0.194 69.046 68.868 -0.027 0.000 0.880 204 T HN 0.313 nan 8.240 nan 0.000 0.526 205 P HA 0.064 nan 4.420 nan 0.000 0.269 205 P C -0.487 176.846 177.300 0.054 0.000 1.209 205 P CA -0.579 62.541 63.100 0.035 0.000 0.776 205 P CB 0.289 31.998 31.700 0.015 0.000 0.876 206 Y N 3.296 123.582 120.300 -0.023 0.000 2.610 206 Y HA 0.077 4.627 4.550 0.000 0.000 0.332 206 Y C 0.308 176.194 175.900 -0.022 0.000 1.201 206 Y CA 0.301 58.387 58.100 -0.024 0.000 1.465 206 Y CB 0.456 38.904 38.460 -0.021 0.000 1.283 206 Y HN 0.257 nan 8.280 nan 0.000 0.563 207 R N 5.008 125.037 120.500 -0.784 0.000 2.476 207 R HA 0.198 4.538 4.340 0.000 0.000 0.305 207 R C -1.561 174.204 176.300 -0.892 0.000 0.965 207 R CA -1.047 54.656 56.100 -0.662 0.000 0.867 207 R CB 1.357 31.470 30.300 -0.313 0.000 1.176 207 R HN 0.621 nan 8.270 nan 0.000 0.447 208 D N 3.382 123.381 120.400 -0.669 0.000 2.295 208 D HA 0.092 4.732 4.640 0.000 0.000 0.248 208 D C 0.727 176.904 176.300 -0.206 0.000 1.154 208 D CA -0.483 53.294 54.000 -0.372 0.000 0.857 208 D CB 1.197 41.920 40.800 -0.129 0.000 1.117 208 D HN 0.284 nan 8.370 nan 0.000 0.468 209 L N 2.961 124.095 121.223 -0.147 0.000 2.477 209 L HA -0.010 4.330 4.340 0.000 0.000 0.220 209 L C 2.111 178.923 176.870 -0.098 0.000 1.106 209 L CA 0.614 55.381 54.840 -0.121 0.000 0.851 209 L CB -1.285 40.715 42.059 -0.098 0.000 0.994 209 L HN 0.489 nan 8.230 nan 0.000 0.462 210 S N -1.717 113.944 115.700 -0.065 0.000 2.561 210 S HA 0.001 4.471 4.470 0.000 0.000 0.225 210 S C 0.935 175.501 174.600 -0.058 0.000 0.977 210 S CA -0.157 58.013 58.200 -0.050 0.000 0.926 210 S CB -0.125 63.065 63.200 -0.018 0.000 0.769 210 S HN 0.333 nan 8.310 nan 0.000 0.533 211 Q N 2.702 122.458 119.800 -0.073 0.000 2.392 211 Q HA 0.112 4.452 4.340 0.000 0.000 0.262 211 Q C 0.143 176.078 176.000 -0.110 0.000 1.003 211 Q CA 0.061 55.822 55.803 -0.070 0.000 0.888 211 Q CB 0.656 29.351 28.738 -0.071 0.000 1.260 211 Q HN 0.671 nan 8.270 nan 0.000 0.435 212 K N 1.760 122.109 120.400 -0.086 0.000 2.484 212 K HA 0.155 4.475 4.320 0.000 0.000 0.280 212 K C -2.440 174.030 176.600 -0.217 0.000 1.013 212 K CA -1.335 54.880 56.287 -0.119 0.000 1.029 212 K CB -0.134 32.335 32.500 -0.052 0.000 0.902 212 K HN 0.108 nan 8.250 nan 0.000 0.481 213 P HA 0.007 nan 4.420 nan 0.000 0.266 213 P C -1.114 175.959 177.300 -0.377 0.000 1.215 213 P CA -0.237 62.442 63.100 -0.702 0.000 0.763 213 P CB 0.830 31.781 31.700 -1.248 0.000 0.806 214 V N 5.421 125.217 119.914 -0.197 0.000 2.569 214 V HA 0.427 4.548 4.120 0.000 0.000 0.301 214 V C -0.174 175.917 176.094 -0.005 0.000 1.044 214 V CA -0.483 61.743 62.300 -0.123 0.000 0.874 214 V CB 1.989 33.456 31.823 -0.592 0.000 1.002 214 V HN 0.550 nan 8.190 nan 0.000 0.424 215 M N 5.288 124.892 119.600 0.007 0.000 2.508 215 M HA 0.664 5.144 4.480 0.000 0.000 0.327 215 M C -1.734 174.418 176.300 -0.245 0.000 1.160 215 M CA -0.850 54.358 55.300 -0.153 0.000 0.980 215 M CB 2.079 34.454 32.600 -0.376 0.000 1.693 215 M HN 0.657 nan 8.290 nan 0.000 0.452 216 L N 5.486 126.584 121.223 -0.209 0.000 2.295 216 L HA 0.431 4.771 4.340 0.000 0.000 0.281 216 L C -0.973 175.813 176.870 -0.141 0.000 1.018 216 L CA -0.666 54.075 54.840 -0.166 0.000 0.841 216 L CB 1.522 43.508 42.059 -0.121 0.000 1.218 216 L HN 0.606 nan 8.230 nan 0.000 0.424 217 V N 7.028 126.860 119.914 -0.135 0.000 2.405 217 V HA 0.100 4.220 4.120 0.000 0.000 0.264 217 V C 0.919 176.963 176.094 -0.084 0.000 1.048 217 V CA 0.095 62.320 62.300 -0.125 0.000 0.966 217 V CB 1.012 32.754 31.823 -0.134 0.000 1.015 217 V HN 0.819 nan 8.190 nan 0.000 0.477 218 I N 4.993 125.517 120.570 -0.078 0.000 3.603 218 I HA 0.390 4.561 4.170 0.000 0.000 0.297 218 I C 0.754 176.856 176.117 -0.025 0.000 1.269 218 I CA 0.443 61.712 61.300 -0.051 0.000 1.361 218 I CB -0.280 37.683 38.000 -0.062 0.000 1.063 218 I HN 0.792 nan 8.210 nan 0.000 0.448 219 R N -0.550 119.943 120.500 -0.012 0.000 2.712 219 R HA 0.742 5.083 4.340 0.000 0.000 0.272 219 R C -1.365 174.968 176.300 0.055 0.000 1.032 219 R CA -0.642 55.488 56.100 0.050 0.000 0.874 219 R CB 1.035 31.395 30.300 0.101 0.000 1.256 219 R HN -0.003 nan 8.270 nan 0.000 0.468 220 S N 0.550 116.316 115.700 0.110 0.000 2.588 220 S HA 0.922 5.392 4.470 0.000 0.000 0.275 220 S C -1.662 173.039 174.600 0.169 0.000 1.130 220 S CA -0.581 57.605 58.200 -0.023 0.000 0.855 220 S CB 1.186 64.343 63.200 -0.072 0.000 1.116 220 S HN 0.651 nan 8.310 nan 0.000 0.472 221 F N 0.059 119.985 119.950 -0.039 0.000 2.842 221 F HA 0.569 5.096 4.527 0.000 0.000 0.319 221 F C -1.647 174.137 175.800 -0.026 0.000 1.159 221 F CA -1.078 56.905 58.000 -0.029 0.000 0.902 221 F CB 0.515 39.497 39.000 -0.030 0.000 1.311 221 F HN 0.447 nan 8.300 nan 0.000 0.453 222 D N 0.986 121.507 120.400 0.202 0.000 2.329 222 D HA 0.324 4.964 4.640 0.000 0.000 0.232 222 D C 0.149 176.574 176.300 0.207 0.000 1.088 222 D CA -0.247 53.822 54.000 0.115 0.000 0.835 222 D CB 2.115 42.955 40.800 0.065 0.000 1.078 222 D HN 0.600 nan 8.370 nan 0.000 0.495 223 V N 3.935 123.960 119.914 0.186 0.000 3.380 223 V HA 0.038 4.158 4.120 0.000 0.000 0.268 223 V C 0.498 176.647 176.094 0.091 0.000 1.168 223 V CA 0.482 62.901 62.300 0.198 0.000 1.156 223 V CB -0.987 30.946 31.823 0.184 0.000 0.785 223 V HN 0.495 nan 8.190 nan 0.000 0.487 224 N N 0.584 119.321 118.700 0.062 0.000 2.415 224 N HA 0.167 4.908 4.740 0.000 0.000 0.248 224 N C -0.672 174.857 175.510 0.032 0.000 1.271 224 N CA 0.107 53.177 53.050 0.034 0.000 0.913 224 N CB 0.383 38.884 38.487 0.024 0.000 1.129 224 N HN 0.198 nan 8.380 nan 0.000 0.444 225 K N 1.763 122.175 120.400 0.020 0.000 2.449 225 K HA 0.344 4.664 4.320 0.000 0.000 0.257 225 K C -2.610 173.999 176.600 0.015 0.000 0.989 225 K CA -1.593 54.703 56.287 0.016 0.000 0.916 225 K CB 1.254 33.760 32.500 0.010 0.000 1.136 225 K HN 0.302 nan 8.250 nan 0.000 0.439 226 P HA -0.102 nan 4.420 nan 0.000 0.260 226 P C 0.785 178.095 177.300 0.016 0.000 1.147 226 P CA 1.332 64.443 63.100 0.017 0.000 0.758 226 P CB 0.414 32.124 31.700 0.016 0.000 0.744 227 G N 1.702 110.514 108.800 0.020 0.000 2.316 227 G HA2 -0.192 3.768 3.960 0.000 0.000 0.203 227 G HA3 -0.192 3.768 3.960 0.000 0.000 0.203 227 G C 0.283 175.197 174.900 0.023 0.000 0.999 227 G CA -0.110 45.002 45.100 0.021 0.000 0.649 227 G HN 0.600 nan 8.290 nan 0.000 0.489 228 T N 3.517 118.083 114.554 0.019 0.000 2.822 228 T HA 0.329 4.679 4.350 0.000 0.000 0.288 228 T C 0.807 175.523 174.700 0.028 0.000 0.991 228 T CA 0.618 62.726 62.100 0.013 0.000 1.176 228 T CB 0.581 69.453 68.868 0.006 0.000 0.951 228 T HN 0.525 nan 8.240 nan 0.000 0.526 229 Q N 1.680 121.492 119.800 0.020 0.000 2.524 229 Q HA 0.142 4.482 4.340 0.000 0.000 0.246 229 Q C 1.352 177.377 176.000 0.042 0.000 1.063 229 Q CA -0.264 55.573 55.803 0.057 0.000 0.945 229 Q CB 0.289 29.043 28.738 0.026 0.000 1.292 229 Q HN 0.864 nan 8.270 nan 0.000 0.518 230 F N -0.259 119.684 119.950 -0.011 0.000 2.293 230 F HA -0.097 4.430 4.527 0.000 0.000 0.300 230 F C 1.416 177.205 175.800 -0.019 0.000 1.086 230 F CA 1.318 59.310 58.000 -0.014 0.000 1.375 230 F CB -0.122 38.872 39.000 -0.011 0.000 1.045 230 F HN 0.537 nan 8.300 nan 0.000 0.516 231 N N 0.289 118.356 118.700 -1.055 0.000 2.290 231 N HA -0.109 4.631 4.740 0.000 0.000 0.179 231 N C 0.631 175.920 175.510 -0.368 0.000 1.016 231 N CA 0.835 53.371 53.050 -0.856 0.000 0.871 231 N CB 0.027 37.984 38.487 -0.883 0.000 0.987 231 N HN 0.352 nan 8.380 nan 0.000 0.431 232 E N 0.643 120.689 120.200 -0.258 0.000 2.368 232 E HA 0.078 4.428 4.350 0.000 0.000 0.188 232 E C -0.558 175.979 176.600 -0.105 0.000 1.061 232 E CA -0.226 56.086 56.400 -0.148 0.000 0.933 232 E CB 0.308 29.945 29.700 -0.105 0.000 1.091 232 E HN 0.241 nan 8.360 nan 0.000 0.458 233 L N 1.078 122.236 121.223 -0.108 0.000 2.464 233 L HA 0.234 4.574 4.340 0.000 0.000 0.264 233 L C -0.099 176.727 176.870 -0.073 0.000 1.199 233 L CA 0.364 55.168 54.840 -0.059 0.000 0.818 233 L CB 0.581 42.627 42.059 -0.021 0.000 1.102 233 L HN -0.170 nan 8.230 nan 0.000 0.473 234 K N 0.927 121.293 120.400 -0.056 0.000 2.508 234 K HA 0.547 4.867 4.320 0.000 0.000 0.260 234 K C -0.367 176.194 176.600 -0.064 0.000 0.949 234 K CA -0.240 56.002 56.287 -0.076 0.000 0.834 234 K CB 1.815 34.279 32.500 -0.060 0.000 1.365 234 K HN 0.758 nan 8.250 nan 0.000 0.437 235 G N -0.020 108.729 108.800 -0.086 0.000 2.553 235 G HA2 0.385 4.346 3.960 0.000 0.000 0.278 235 G HA3 0.385 4.346 3.960 0.000 0.000 0.278 235 G C -0.022 174.838 174.900 -0.066 0.000 1.349 235 G CA -0.213 44.849 45.100 -0.064 0.000 1.037 235 G HN 0.513 nan 8.290 nan 0.000 0.508 236 G N -2.151 106.605 108.800 -0.073 0.000 2.569 236 G HA2 0.452 4.412 3.960 0.000 0.000 0.249 236 G HA3 0.452 4.412 3.960 0.000 0.000 0.249 236 G C -0.771 174.005 174.900 -0.207 0.000 1.216 236 G CA -0.175 44.848 45.100 -0.128 0.000 0.845 236 G HN 0.642 nan 8.290 nan 0.000 0.568 237 V N 1.453 121.135 119.914 -0.387 0.000 2.540 237 V HA 0.417 4.537 4.120 0.000 0.000 0.302 237 V C -0.643 175.006 176.094 -0.741 0.000 1.035 237 V CA -0.587 61.378 62.300 -0.559 0.000 0.873 237 V CB 1.709 33.114 31.823 -0.697 0.000 0.992 237 V HN 0.571 nan 8.190 nan 0.000 0.428 238 I N 3.877 124.159 120.570 -0.479 0.000 2.390 238 I HA 0.593 4.763 4.170 0.000 0.000 0.283 238 I C 0.894 176.846 176.117 -0.274 0.000 1.016 238 I CA 0.316 61.396 61.300 -0.367 0.000 1.151 238 I CB 1.486 39.324 38.000 -0.269 0.000 1.293 238 I HN 0.704 nan 8.210 nan 0.000 0.458 239 G N 2.962 111.662 108.800 -0.167 0.000 2.616 239 G HA2 0.688 4.648 3.960 0.000 0.000 0.268 239 G HA3 0.688 4.648 3.960 0.000 0.000 0.268 239 G C 0.220 175.041 174.900 -0.130 0.000 1.213 239 G CA 0.301 45.361 45.100 -0.066 0.000 0.926 239 G HN 0.987 nan 8.290 nan 0.000 0.523 240 G N -1.298 107.404 108.800 -0.163 0.000 2.233 240 G HA2 0.517 4.477 3.960 0.000 0.000 0.162 240 G HA3 0.517 4.477 3.960 0.000 0.000 0.162 240 G C -0.333 174.451 174.900 -0.193 0.000 1.327 240 G CA 0.681 45.681 45.100 -0.165 0.000 1.187 240 G HN 2.322 nan 8.290 nan 0.000 0.479 241 S N -1.098 114.506 115.700 -0.161 0.000 2.578 241 S HA 0.591 5.061 4.470 0.000 0.000 0.285 241 S C -1.077 173.469 174.600 -0.090 0.000 1.126 241 S CA -0.581 57.548 58.200 -0.120 0.000 0.878 241 S CB 1.150 64.297 63.200 -0.089 0.000 1.091 241 S HN 1.276 nan 8.310 nan 0.000 0.450 242 I N 2.990 123.542 120.570 -0.029 0.000 2.575 242 I HA 0.358 4.528 4.170 0.000 0.000 0.285 242 I C 1.494 177.597 176.117 -0.024 0.000 1.085 242 I CA -0.376 60.937 61.300 0.023 0.000 1.403 242 I CB 0.647 38.741 38.000 0.157 0.000 1.409 242 I HN 0.895 nan 8.210 nan 0.000 0.557 243 I N 3.846 124.365 120.570 -0.085 0.000 2.685 243 I HA 0.085 4.255 4.170 0.000 0.000 0.251 243 I C 0.471 176.537 176.117 -0.086 0.000 1.102 243 I CA 0.450 61.693 61.300 -0.095 0.000 1.442 243 I CB 0.182 38.089 38.000 -0.155 0.000 1.194 243 I HN 0.791 nan 8.210 nan 0.000 0.448 244 Q N 0.211 119.930 119.800 -0.135 0.000 2.501 244 Q HA 0.574 4.914 4.340 0.000 0.000 0.288 244 Q C -0.026 175.864 176.000 -0.183 0.000 1.051 244 Q CA -0.365 55.360 55.803 -0.129 0.000 0.788 244 Q CB 2.048 30.728 28.738 -0.097 0.000 1.469 244 Q HN 0.436 nan 8.270 nan 0.000 0.416 245 G N 0.466 109.154 108.800 -0.187 0.000 2.645 245 G HA2 -0.103 3.858 3.960 0.000 0.000 0.239 245 G HA3 -0.103 3.858 3.960 0.000 0.000 0.239 245 G C -0.758 173.976 174.900 -0.277 0.000 1.331 245 G CA -0.061 44.886 45.100 -0.254 0.000 0.890 245 G HN 1.579 nan 8.290 nan 0.000 0.572 246 L N -3.896 117.087 121.223 -0.399 0.000 2.556 246 L HA 0.854 5.194 4.340 0.000 0.000 0.257 246 L C -0.974 175.638 176.870 -0.430 0.000 0.955 246 L CA -1.446 53.215 54.840 -0.298 0.000 0.850 246 L CB 1.519 43.506 42.059 -0.120 0.000 1.398 246 L HN 0.653 nan 8.230 nan 0.000 0.412 247 F N 0.510 120.444 119.950 -0.027 0.000 2.497 247 F HA 0.746 5.273 4.527 0.000 0.000 0.331 247 F C 0.104 175.904 175.800 -0.000 0.000 1.060 247 F CA -0.601 57.386 58.000 -0.022 0.000 0.989 247 F CB 1.952 40.934 39.000 -0.030 0.000 1.245 247 F HN 0.388 nan 8.300 nan 0.000 0.486 248 K N 0.480 120.997 120.400 0.195 0.000 2.426 248 K HA 0.568 4.889 4.320 0.000 0.000 0.251 248 K C -1.385 175.274 176.600 0.099 0.000 0.941 248 K CA -1.064 55.294 56.287 0.118 0.000 0.808 248 K CB 2.657 35.196 32.500 0.065 0.000 1.265 248 K HN 0.260 nan 8.250 nan 0.000 0.432 249 V N 2.998 122.963 119.914 0.085 0.000 2.788 249 V HA -0.090 4.030 4.120 0.000 0.000 0.307 249 V C 0.326 176.437 176.094 0.028 0.000 1.069 249 V CA 0.809 63.145 62.300 0.061 0.000 1.173 249 V CB 0.104 31.971 31.823 0.073 0.000 0.925 249 V HN 0.894 nan 8.190 nan 0.000 0.492 250 D N 1.479 121.872 120.400 -0.012 0.000 2.907 250 D HA -0.148 4.492 4.640 0.000 0.000 0.226 250 D C 0.252 176.513 176.300 -0.066 0.000 1.141 250 D CA 1.418 55.375 54.000 -0.072 0.000 0.779 250 D CB -0.569 40.212 40.800 -0.032 0.000 1.095 250 D HN 0.970 nan 8.370 nan 0.000 0.430 251 Q N -0.749 119.027 119.800 -0.040 0.000 2.387 251 Q HA 0.626 4.966 4.340 0.000 0.000 0.273 251 Q C -0.555 175.436 176.000 -0.015 0.000 1.089 251 Q CA -0.884 54.909 55.803 -0.016 0.000 0.824 251 Q CB 2.138 30.892 28.738 0.027 0.000 1.367 251 Q HN 0.002 nan 8.270 nan 0.000 0.443 252 E N 2.058 122.258 120.200 -0.001 0.000 2.331 252 E HA 0.378 4.728 4.350 0.000 0.000 0.272 252 E C -0.123 176.526 176.600 0.081 0.000 1.036 252 E CA -0.168 56.246 56.400 0.025 0.000 0.864 252 E CB 0.966 30.681 29.700 0.027 0.000 1.035 252 E HN 0.566 nan 8.360 nan 0.000 0.408 253 I N -1.370 119.257 120.570 0.094 0.000 3.567 253 I HA 0.627 4.797 4.170 0.000 0.000 0.302 253 I C -1.230 174.939 176.117 0.087 0.000 1.158 253 I CA -1.267 60.091 61.300 0.097 0.000 1.027 253 I CB 2.001 40.024 38.000 0.039 0.000 1.363 253 I HN 0.428 nan 8.210 nan 0.000 0.480 254 K N 0.219 120.603 120.400 -0.027 0.000 2.598 254 K HA 0.576 4.896 4.320 0.000 0.000 0.271 254 K C -2.120 174.362 176.600 -0.197 0.000 0.947 254 K CA -0.893 55.271 56.287 -0.206 0.000 0.854 254 K CB 2.023 34.254 32.500 -0.448 0.000 1.401 254 K HN 0.400 nan 8.250 nan 0.000 0.415 255 V N 3.207 122.980 119.914 -0.234 0.000 2.465 255 V HA 0.408 4.528 4.120 0.000 0.000 0.279 255 V C -0.191 175.801 176.094 -0.171 0.000 1.045 255 V CA -0.594 61.602 62.300 -0.174 0.000 0.938 255 V CB 0.866 32.603 31.823 -0.143 0.000 0.986 255 V HN 0.553 nan 8.190 nan 0.000 0.467 256 L N 6.004 127.148 121.223 -0.132 0.000 2.354 256 L HA 0.443 4.783 4.340 0.000 0.000 0.269 256 L C -1.794 174.991 176.870 -0.143 0.000 1.005 256 L CA -1.762 53.004 54.840 -0.123 0.000 0.819 256 L CB 2.375 44.386 42.059 -0.081 0.000 1.311 256 L HN 0.361 nan 8.230 nan 0.000 0.423 257 P HA -0.027 nan 4.420 nan 0.000 0.217 257 P C 0.687 177.930 177.300 -0.097 0.000 1.150 257 P CA 1.088 64.051 63.100 -0.229 0.000 0.832 257 P CB 0.401 31.794 31.700 -0.513 0.000 0.787 258 G N -1.727 107.044 108.800 -0.047 0.000 2.253 258 G HA2 -0.075 3.885 3.960 0.000 0.000 0.190 258 G HA3 -0.075 3.885 3.960 0.000 0.000 0.190 258 G C -1.621 173.414 174.900 0.225 0.000 1.274 258 G CA -0.735 44.390 45.100 0.042 0.000 1.275 258 G HN 0.134 nan 8.290 nan 0.000 0.518 259 L N 1.107 122.438 121.223 0.180 0.000 2.307 259 L HA 0.612 4.952 4.340 0.000 0.000 0.284 259 L C 0.974 177.753 176.870 -0.152 0.000 1.023 259 L CA -0.767 54.129 54.840 0.093 0.000 0.810 259 L CB 1.798 43.869 42.059 0.020 0.000 1.231 259 L HN 0.632 nan 8.230 nan 0.000 0.423 260 R N 2.351 122.600 120.500 -0.420 0.000 2.449 260 R HA 0.330 4.670 4.340 0.000 0.000 0.296 260 R C -1.288 174.817 176.300 -0.324 0.000 1.047 260 R CA -0.129 55.494 56.100 -0.794 0.000 1.018 260 R CB 0.526 30.477 30.300 -0.581 0.000 0.962 260 R HN 0.397 nan 8.270 nan 0.000 0.428 261 V N 4.816 124.574 119.914 -0.259 0.000 2.407 261 V HA 0.199 4.319 4.120 0.000 0.000 0.291 261 V C -0.911 175.143 176.094 -0.067 0.000 1.018 261 V CA -0.728 61.508 62.300 -0.107 0.000 0.842 261 V CB 1.739 33.531 31.823 -0.052 0.000 0.996 261 V HN 0.751 nan 8.190 nan 0.000 0.426 262 E N 4.332 124.503 120.200 -0.048 0.000 2.035 262 E HA 0.395 4.745 4.350 0.000 0.000 0.271 262 E C 0.113 176.703 176.600 -0.017 0.000 0.953 262 E CA -0.245 56.138 56.400 -0.030 0.000 0.777 262 E CB 1.022 30.705 29.700 -0.028 0.000 1.104 262 E HN 0.582 nan 8.360 nan 0.000 0.408 263 K N 1.572 121.966 120.400 -0.011 0.000 3.206 263 K HA 0.124 4.444 4.320 0.000 0.000 0.284 263 K C 0.430 177.025 176.600 -0.007 0.000 1.082 263 K CA -0.313 55.971 56.287 -0.005 0.000 1.536 263 K CB 0.166 32.666 32.500 0.001 0.000 1.993 263 K HN 0.376 nan 8.250 nan 0.000 0.646 264 Q N 0.339 120.135 119.800 -0.006 0.000 3.041 264 Q HA 0.286 4.626 4.340 0.000 0.000 0.372 264 Q C 0.086 176.078 176.000 -0.013 0.000 1.241 264 Q CA 0.003 55.801 55.803 -0.008 0.000 1.010 264 Q CB 0.430 29.165 28.738 -0.005 0.000 1.467 264 Q HN 0.840 nan 8.270 nan 0.000 0.462 265 G N 1.300 110.090 108.800 -0.017 0.000 2.195 265 G HA2 -0.234 3.726 3.960 0.000 0.000 0.224 265 G HA3 -0.234 3.726 3.960 0.000 0.000 0.224 265 G C -0.224 174.656 174.900 -0.034 0.000 0.990 265 G CA -0.339 44.746 45.100 -0.024 0.000 0.639 265 G HN 0.382 nan 8.290 nan 0.000 0.514 266 K N 0.361 120.744 120.400 -0.028 0.000 2.345 266 K HA 0.688 5.008 4.320 0.000 0.000 0.255 266 K C -0.042 176.547 176.600 -0.018 0.000 0.934 266 K CA -0.566 55.700 56.287 -0.035 0.000 0.801 266 K CB 3.162 35.648 32.500 -0.024 0.000 1.137 266 K HN 0.639 nan 8.250 nan 0.000 0.424 267 V N -0.997 118.905 119.914 -0.020 0.000 2.815 267 V HA 0.882 5.002 4.120 0.000 0.000 0.314 267 V C -0.564 175.625 176.094 0.158 0.000 1.064 267 V CA -0.509 61.809 62.300 0.030 0.000 0.952 267 V CB 1.622 33.460 31.823 0.024 0.000 1.020 267 V HN 0.922 nan 8.190 nan 0.000 0.439 268 S N 2.221 118.023 115.700 0.170 0.000 2.552 268 S HA 0.649 5.119 4.470 0.000 0.000 0.272 268 S C -1.569 173.081 174.600 0.083 0.000 1.150 268 S CA -0.764 57.626 58.200 0.317 0.000 0.849 268 S CB 1.053 64.420 63.200 0.278 0.000 1.113 268 S HN 0.821 nan 8.310 nan 0.000 0.458 269 Y N 1.177 121.518 120.300 0.068 0.000 2.308 269 Y HA 0.522 5.072 4.550 0.000 0.000 0.329 269 Y C 0.786 176.677 175.900 -0.015 0.000 1.111 269 Y CA -0.060 58.031 58.100 -0.015 0.000 1.179 269 Y CB 1.174 39.567 38.460 -0.112 0.000 1.201 269 Y HN 0.679 nan 8.280 nan 0.000 0.483 270 E N 5.042 125.308 120.200 0.110 0.000 2.187 270 E HA 0.327 4.677 4.350 0.000 0.000 0.268 270 E C -2.663 173.927 176.600 -0.017 0.000 0.896 270 E CA -2.537 53.900 56.400 0.061 0.000 0.766 270 E CB 1.526 31.268 29.700 0.070 0.000 1.142 270 E HN 0.308 nan 8.360 nan 0.000 0.408 271 P HA -0.037 nan 4.420 nan 0.000 0.264 271 P C -0.619 176.340 177.300 -0.569 0.000 1.183 271 P CA 0.550 63.399 63.100 -0.418 0.000 0.763 271 P CB 0.357 31.652 31.700 -0.676 0.000 0.807 272 I N 4.382 124.691 120.570 -0.435 0.000 2.291 272 I HA 0.221 4.391 4.170 0.000 0.000 0.290 272 I C 0.262 176.191 176.117 -0.313 0.000 1.050 272 I CA -0.471 60.669 61.300 -0.267 0.000 1.245 272 I CB -0.183 37.747 38.000 -0.117 0.000 1.405 272 I HN 0.184 nan 8.210 nan 0.000 0.478 273 F N 4.459 124.412 119.950 0.005 0.000 2.382 273 F HA 0.591 5.119 4.527 0.000 0.000 0.331 273 F C 0.870 176.669 175.800 -0.002 0.000 1.121 273 F CA 0.027 58.027 58.000 -0.001 0.000 1.183 273 F CB 1.360 40.361 39.000 0.002 0.000 1.207 273 F HN 0.384 nan 8.300 nan 0.000 0.555 274 T N 0.541 115.194 114.554 0.166 0.000 2.648 274 T HA 0.395 4.746 4.350 0.000 0.000 0.300 274 T C -1.723 172.983 174.700 0.011 0.000 1.751 274 T CA -1.005 61.143 62.100 0.080 0.000 0.959 274 T CB 1.071 69.974 68.868 0.059 0.000 1.888 274 T HN 0.813 nan 8.240 nan 0.000 0.480 275 K N 0.282 120.641 120.400 -0.067 0.000 2.372 275 K HA 0.848 5.169 4.320 0.000 0.000 0.251 275 K C -1.398 175.145 176.600 -0.094 0.000 1.055 275 K CA -0.945 55.253 56.287 -0.148 0.000 0.879 275 K CB 1.075 33.370 32.500 -0.342 0.000 1.384 275 K HN 0.335 nan 8.250 nan 0.000 0.465 276 I N 1.739 122.261 120.570 -0.081 0.000 2.385 276 I HA 0.153 4.323 4.170 0.000 0.000 0.294 276 I C 0.846 177.008 176.117 0.075 0.000 0.988 276 I CA 0.014 61.313 61.300 -0.001 0.000 1.265 276 I CB 1.864 39.862 38.000 -0.003 0.000 1.388 276 I HN 0.921 nan 8.210 nan 0.000 0.480 277 S N 1.950 117.757 115.700 0.178 0.000 2.539 277 S HA 0.293 4.763 4.470 0.000 0.000 0.226 277 S C 0.447 175.119 174.600 0.119 0.000 1.054 277 S CA 0.360 58.712 58.200 0.254 0.000 0.910 277 S CB 0.062 63.428 63.200 0.278 0.000 0.818 277 S HN 0.695 nan 8.310 nan 0.000 0.490 278 S N 0.192 115.936 115.700 0.073 0.000 2.547 278 S HA 0.753 5.223 4.470 0.000 0.000 0.270 278 S C -1.384 173.241 174.600 0.042 0.000 1.150 278 S CA -0.998 57.235 58.200 0.055 0.000 0.850 278 S CB 1.107 64.329 63.200 0.037 0.000 1.118 278 S HN 0.316 nan 8.310 nan 0.000 0.461 279 I N 1.183 121.800 120.570 0.078 0.000 2.533 279 I HA 0.580 4.750 4.170 0.000 0.000 0.290 279 I C -0.345 175.862 176.117 0.150 0.000 1.056 279 I CA -0.572 60.785 61.300 0.096 0.000 1.057 279 I CB 2.313 40.423 38.000 0.183 0.000 1.240 279 I HN 0.724 nan 8.210 nan 0.000 0.423 280 R N 5.272 125.800 120.500 0.046 0.000 2.621 280 R HA 0.601 4.941 4.340 0.000 0.000 0.292 280 R C -1.915 174.372 176.300 -0.020 0.000 0.969 280 R CA -0.466 55.690 56.100 0.093 0.000 0.887 280 R CB 1.557 31.882 30.300 0.042 0.000 1.180 280 R HN 0.482 nan 8.270 nan 0.000 0.450 281 F N 4.216 124.349 119.950 0.305 0.000 2.660 281 F HA 0.366 4.893 4.527 0.000 0.000 0.352 281 F C 0.852 176.816 175.800 0.274 0.000 1.257 281 F CA 0.532 58.726 58.000 0.324 0.000 1.200 281 F CB 1.740 40.985 39.000 0.409 0.000 1.473 281 F HN 0.962 nan 8.300 nan 0.000 0.561 282 G N 1.948 110.942 108.800 0.325 0.000 2.514 282 G HA2 -0.328 3.632 3.960 0.000 0.000 0.265 282 G HA3 -0.328 3.632 3.960 0.000 0.000 0.265 282 G C 0.340 175.331 174.900 0.151 0.000 1.150 282 G CA 0.241 45.477 45.100 0.226 0.000 0.959 282 G HN 0.372 nan 8.290 nan 0.000 0.556 283 D N 2.581 123.047 120.400 0.110 0.000 2.336 283 D HA 0.294 4.934 4.640 0.000 0.000 0.229 283 D C 0.733 177.058 176.300 0.041 0.000 1.061 283 D CA 0.829 54.866 54.000 0.061 0.000 0.875 283 D CB 0.227 41.049 40.800 0.036 0.000 0.904 283 D HN 0.399 nan 8.370 nan 0.000 0.525 284 E N 0.145 120.388 120.200 0.072 0.000 2.359 284 E HA 0.430 4.780 4.350 0.000 0.000 0.266 284 E C -0.486 176.068 176.600 -0.076 0.000 0.920 284 E CA -0.633 55.740 56.400 -0.044 0.000 0.788 284 E CB 2.325 31.982 29.700 -0.072 0.000 1.279 284 E HN 0.047 nan 8.360 nan 0.000 0.438 285 E N 0.872 120.871 120.200 -0.335 0.000 2.343 285 E HA 0.604 4.954 4.350 0.000 0.000 0.270 285 E C -1.354 174.908 176.600 -0.564 0.000 0.895 285 E CA -0.400 55.867 56.400 -0.222 0.000 0.767 285 E CB 1.209 30.863 29.700 -0.076 0.000 1.248 285 E HN 0.274 nan 8.360 nan 0.000 0.440 286 F N 0.752 120.791 119.950 0.149 0.000 2.790 286 F HA 0.354 4.881 4.527 0.000 0.000 0.337 286 F C 0.489 176.354 175.800 0.108 0.000 1.163 286 F CA -0.875 57.202 58.000 0.128 0.000 0.997 286 F CB 1.091 40.189 39.000 0.162 0.000 1.437 286 F HN 0.423 nan 8.300 nan 0.000 0.512 287 K N -1.160 119.425 120.400 0.310 0.000 2.402 287 K HA 0.399 4.719 4.320 0.000 0.000 0.204 287 K C -0.627 176.078 176.600 0.176 0.000 1.056 287 K CA 0.130 56.531 56.287 0.190 0.000 1.069 287 K CB 0.564 33.141 32.500 0.128 0.000 0.888 287 K HN 0.514 nan 8.250 nan 0.000 0.546 288 E N 0.288 120.613 120.200 0.207 0.000 2.369 288 E HA 0.693 5.043 4.350 0.000 0.000 0.270 288 E C -1.443 175.266 176.600 0.183 0.000 0.909 288 E CA -1.433 55.058 56.400 0.152 0.000 0.775 288 E CB 2.237 31.989 29.700 0.086 0.000 1.270 288 E HN 0.146 nan 8.360 nan 0.000 0.445 289 A N 2.528 125.463 122.820 0.192 0.000 2.522 289 A HA 0.422 4.742 4.320 0.000 0.000 0.285 289 A C -0.804 176.906 177.584 0.211 0.000 1.198 289 A CA -0.688 51.504 52.037 0.259 0.000 0.742 289 A CB 0.473 19.632 19.000 0.265 0.000 1.176 289 A HN 0.438 nan 8.150 nan 0.000 0.444 290 K N 1.942 122.416 120.400 0.122 0.000 2.168 290 K HA 0.628 4.948 4.320 0.000 0.000 0.239 290 K C -2.761 173.887 176.600 0.081 0.000 0.999 290 K CA -2.096 54.219 56.287 0.046 0.000 0.900 290 K CB 1.001 33.474 32.500 -0.045 0.000 1.111 290 K HN 0.334 nan 8.250 nan 0.000 0.452 291 P HA 0.084 nan 4.420 nan 0.000 0.269 291 P C -0.679 176.637 177.300 0.027 0.000 1.215 291 P CA 0.158 63.273 63.100 0.025 0.000 0.780 291 P CB 0.489 32.174 31.700 -0.026 0.000 0.898 292 G N 0.171 109.004 108.800 0.054 0.000 2.798 292 G HA2 0.467 4.427 3.960 0.000 0.000 0.658 292 G HA3 0.467 4.427 3.960 0.000 0.000 0.658 292 G C -0.122 174.870 174.900 0.154 0.000 1.148 292 G CA -0.101 45.032 45.100 0.056 0.000 1.200 292 G HN 0.935 nan 8.290 nan 0.000 0.519 293 G N -0.057 108.867 108.800 0.207 0.000 2.674 293 G HA2 0.281 4.241 3.960 0.000 0.000 0.686 293 G HA3 0.281 4.241 3.960 0.000 0.000 0.686 293 G C -0.223 174.818 174.900 0.234 0.000 1.195 293 G CA -0.453 44.886 45.100 0.397 0.000 0.776 293 G HN 1.479 nan 8.290 nan 0.000 0.654 294 L N 1.035 122.184 121.223 -0.124 0.000 2.313 294 L HA 0.569 4.909 4.340 0.000 0.000 0.282 294 L C 0.950 177.525 176.870 -0.493 0.000 1.092 294 L CA -0.777 53.749 54.840 -0.523 0.000 0.831 294 L CB 1.115 42.522 42.059 -1.087 0.000 1.159 294 L HN 0.556 nan 8.230 nan 0.000 0.442 295 V N 3.494 123.120 119.914 -0.481 0.000 2.769 295 V HA 0.802 4.922 4.120 0.000 0.000 0.312 295 V C -0.157 175.710 176.094 -0.378 0.000 1.058 295 V CA -0.431 61.468 62.300 -0.668 0.000 0.952 295 V CB 1.963 33.373 31.823 -0.688 0.000 1.019 295 V HN 0.834 nan 8.190 nan 0.000 0.445 296 A N 7.100 129.736 122.820 -0.306 0.000 2.273 296 A HA 0.748 5.068 4.320 0.000 0.000 0.315 296 A C -0.847 176.641 177.584 -0.160 0.000 1.256 296 A CA -0.544 51.400 52.037 -0.155 0.000 0.851 296 A CB 0.423 19.412 19.000 -0.018 0.000 1.172 296 A HN 0.604 nan 8.150 nan 0.000 0.508 297 I N 2.920 123.374 120.570 -0.193 0.000 2.321 297 I HA 0.373 4.543 4.170 0.000 0.000 0.291 297 I C 0.929 176.953 176.117 -0.156 0.000 0.998 297 I CA -0.188 61.008 61.300 -0.175 0.000 1.227 297 I CB 0.891 38.752 38.000 -0.232 0.000 1.368 297 I HN 0.678 nan 8.210 nan 0.000 0.466 298 G N 4.567 113.315 108.800 -0.086 0.000 2.377 298 G HA2 0.640 4.600 3.960 0.000 0.000 0.299 298 G HA3 0.640 4.600 3.960 0.000 0.000 0.299 298 G C -0.131 174.765 174.900 -0.007 0.000 1.150 298 G CA -0.106 44.959 45.100 -0.059 0.000 0.847 298 G HN 0.680 nan 8.290 nan 0.000 0.501 299 T N -1.712 112.849 114.554 0.011 0.000 2.838 299 T HA 0.408 4.758 4.350 0.000 0.000 0.292 299 T C -0.543 174.281 174.700 0.207 0.000 1.113 299 T CA -0.805 61.362 62.100 0.112 0.000 1.008 299 T CB 1.288 70.168 68.868 0.020 0.000 1.259 299 T HN 0.398 nan 8.240 nan 0.000 0.520 300 Y N 0.879 121.162 120.300 -0.028 0.000 2.826 300 Y HA 0.493 5.043 4.550 0.000 0.000 0.371 300 Y C 0.147 176.041 175.900 -0.010 0.000 1.252 300 Y CA -0.777 57.316 58.100 -0.012 0.000 1.813 300 Y CB -0.248 38.214 38.460 0.002 0.000 1.913 300 Y HN 0.197 nan 8.280 nan 0.000 0.447 301 L N -0.082 121.188 121.223 0.079 0.000 2.279 301 L HA 0.377 4.718 4.340 0.000 0.000 0.262 301 L C -0.398 176.479 176.870 0.011 0.000 1.019 301 L CA -1.286 53.578 54.840 0.040 0.000 0.823 301 L CB 1.638 43.700 42.059 0.006 0.000 1.358 301 L HN 0.093 nan 8.230 nan 0.000 0.432 302 D N 1.287 121.695 120.400 0.012 0.000 2.371 302 D HA 0.116 4.756 4.640 0.000 0.000 0.256 302 D C -1.778 174.518 176.300 -0.007 0.000 1.193 302 D CA -1.568 52.436 54.000 0.006 0.000 0.881 302 D CB 1.503 42.311 40.800 0.014 0.000 1.143 302 D HN 0.108 nan 8.370 nan 0.000 0.473 303 P HA -0.119 nan 4.420 nan 0.000 0.220 303 P C 0.936 178.233 177.300 -0.004 0.000 1.144 303 P CA 0.898 63.991 63.100 -0.012 0.000 0.800 303 P CB 0.272 31.973 31.700 -0.000 0.000 0.772 304 S N -0.375 115.326 115.700 0.002 0.000 2.368 304 S HA -0.073 4.397 4.470 0.000 0.000 0.224 304 S C 1.814 176.415 174.600 0.002 0.000 1.029 304 S CA 0.986 59.190 58.200 0.007 0.000 0.988 304 S CB -1.137 62.069 63.200 0.010 0.000 0.838 304 S HN 0.175 nan 8.310 nan 0.000 0.462 305 L N 1.588 122.808 121.223 -0.005 0.000 2.261 305 L HA -0.094 4.246 4.340 0.000 0.000 0.216 305 L C 2.552 179.407 176.870 -0.025 0.000 1.114 305 L CA 1.496 56.330 54.840 -0.011 0.000 0.777 305 L CB -0.957 41.093 42.059 -0.014 0.000 0.910 305 L HN 0.540 nan 8.230 nan 0.000 0.440 306 T N -4.499 110.034 114.554 -0.036 0.000 2.985 306 T HA 0.013 4.363 4.350 0.000 0.000 0.254 306 T C 0.855 175.544 174.700 -0.018 0.000 1.021 306 T CA -0.450 61.614 62.100 -0.059 0.000 0.957 306 T CB 0.046 68.837 68.868 -0.128 0.000 1.047 306 T HN 0.049 nan 8.240 nan 0.000 0.511 307 K N 2.668 123.071 120.400 0.005 0.000 2.405 307 K HA 0.244 4.564 4.320 0.000 0.000 0.273 307 K C 0.400 177.029 176.600 0.048 0.000 1.116 307 K CA 0.629 56.937 56.287 0.035 0.000 1.155 307 K CB -0.848 31.668 32.500 0.027 0.000 0.858 307 K HN 0.588 nan 8.250 nan 0.000 0.477 308 A N 5.111 127.980 122.820 0.082 0.000 2.237 308 A HA -0.160 4.161 4.320 0.000 0.000 0.281 308 A C 0.144 177.766 177.584 0.064 0.000 1.414 308 A CA 0.880 52.964 52.037 0.077 0.000 0.733 308 A CB -1.796 17.234 19.000 0.050 0.000 1.168 308 A HN 1.099 nan 8.150 nan 0.000 0.347 309 D N -1.051 119.400 120.400 0.085 0.000 2.955 309 D HA -0.248 4.392 4.640 0.000 0.000 0.226 309 D C 0.841 177.156 176.300 0.025 0.000 1.178 309 D CA 1.628 55.662 54.000 0.056 0.000 0.808 309 D CB -1.441 39.389 40.800 0.049 0.000 1.099 309 D HN 0.940 nan 8.370 nan 0.000 0.421 310 N N -0.550 118.161 118.700 0.019 0.000 2.364 310 N HA -0.156 4.584 4.740 0.000 0.000 0.183 310 N C 1.249 176.757 175.510 -0.004 0.000 1.022 310 N CA 0.478 53.534 53.050 0.011 0.000 0.883 310 N CB 0.037 38.531 38.487 0.010 0.000 0.965 310 N HN 0.141 nan 8.380 nan 0.000 0.438 311 L N 1.074 122.284 121.223 -0.023 0.000 2.728 311 L HA 0.305 4.645 4.340 0.000 0.000 0.238 311 L C -0.217 176.623 176.870 -0.050 0.000 1.143 311 L CA -0.119 54.694 54.840 -0.045 0.000 0.937 311 L CB -0.185 41.829 42.059 -0.074 0.000 1.225 311 L HN 0.130 nan 8.230 nan 0.000 0.507 312 L N 0.655 121.859 121.223 -0.030 0.000 2.485 312 L HA 0.463 4.803 4.340 0.000 0.000 0.275 312 L C 1.286 178.134 176.870 -0.037 0.000 1.207 312 L CA 1.161 55.983 54.840 -0.029 0.000 0.855 312 L CB 0.394 42.448 42.059 -0.008 0.000 1.114 312 L HN 0.406 nan 8.230 nan 0.000 0.485 313 G N 2.123 110.897 108.800 -0.042 0.000 2.141 313 G HA2 -0.223 3.737 3.960 0.000 0.000 0.242 313 G HA3 -0.223 3.737 3.960 0.000 0.000 0.242 313 G C 0.271 175.130 174.900 -0.069 0.000 0.982 313 G CA 0.221 45.291 45.100 -0.049 0.000 0.662 313 G HN 0.880 nan 8.290 nan 0.000 0.527 314 S N -0.576 115.080 115.700 -0.073 0.000 2.766 314 S HA 0.878 5.348 4.470 0.000 0.000 0.307 314 S C 0.175 174.728 174.600 -0.078 0.000 1.121 314 S CA -0.119 58.028 58.200 -0.088 0.000 0.980 314 S CB 1.851 64.991 63.200 -0.101 0.000 1.159 314 S HN 1.249 nan 8.310 nan 0.000 0.546 315 I N -1.647 118.872 120.570 -0.084 0.000 2.934 315 I HA 0.672 4.842 4.170 0.000 0.000 0.306 315 I C -1.654 174.386 176.117 -0.128 0.000 1.110 315 I CA -1.113 60.119 61.300 -0.113 0.000 1.019 315 I CB 1.619 39.565 38.000 -0.091 0.000 1.227 315 I HN 0.498 nan 8.210 nan 0.000 0.434 316 I N 3.825 124.301 120.570 -0.157 0.000 2.389 316 I HA 0.485 4.655 4.170 0.000 0.000 0.288 316 I C 0.009 176.122 176.117 -0.007 0.000 0.999 316 I CA -0.292 60.925 61.300 -0.139 0.000 1.129 316 I CB 2.010 39.850 38.000 -0.266 0.000 1.288 316 I HN 0.864 nan 8.210 nan 0.000 0.444 317 T N 3.698 118.278 114.554 0.043 0.000 2.858 317 T HA 0.650 5.001 4.350 0.000 0.000 0.285 317 T C -0.205 174.588 174.700 0.155 0.000 1.052 317 T CA -0.954 61.226 62.100 0.134 0.000 1.009 317 T CB 1.283 70.178 68.868 0.045 0.000 1.241 317 T HN 0.286 nan 8.240 nan 0.000 0.542 318 L N 1.237 122.534 121.223 0.124 0.000 2.436 318 L HA 0.470 4.811 4.340 0.000 0.000 0.265 318 L C 2.082 179.020 176.870 0.114 0.000 1.168 318 L CA -0.581 54.324 54.840 0.108 0.000 0.815 318 L CB 0.345 42.429 42.059 0.043 0.000 1.109 318 L HN 1.026 nan 8.230 nan 0.000 0.462 319 A N 1.806 124.715 122.820 0.148 0.000 1.877 319 A HA -0.209 4.111 4.320 0.000 0.000 0.216 319 A C 1.888 179.571 177.584 0.164 0.000 1.186 319 A CA 1.748 53.928 52.037 0.238 0.000 0.620 319 A CB -0.546 18.589 19.000 0.225 0.000 0.822 319 A HN 0.968 nan 8.150 nan 0.000 0.443 320 D N 0.887 121.339 120.400 0.086 0.000 2.117 320 D HA 0.011 4.651 4.640 0.000 0.000 0.197 320 D C 1.066 177.400 176.300 0.056 0.000 0.987 320 D CA 0.990 55.022 54.000 0.053 0.000 0.829 320 D CB -0.827 39.987 40.800 0.024 0.000 0.961 320 D HN 0.390 nan 8.370 nan 0.000 0.460 321 A N 1.373 124.224 122.820 0.051 0.000 2.515 321 A HA 0.082 4.402 4.320 0.000 0.000 0.263 321 A C 0.152 177.772 177.584 0.059 0.000 1.096 321 A CA -0.058 52.004 52.037 0.042 0.000 0.769 321 A CB 0.092 19.105 19.000 0.023 0.000 1.040 321 A HN 0.083 nan 8.150 nan 0.000 0.505 322 E N 2.529 122.761 120.200 0.054 0.000 2.089 322 E HA 0.347 4.697 4.350 0.000 0.000 0.284 322 E C -0.889 175.744 176.600 0.056 0.000 1.023 322 E CA -0.233 56.202 56.400 0.059 0.000 0.819 322 E CB 1.327 31.059 29.700 0.053 0.000 1.076 322 E HN 0.297 nan 8.360 nan 0.000 0.396 323 V N 5.254 125.204 119.914 0.059 0.000 2.417 323 V HA 0.275 4.395 4.120 0.000 0.000 0.291 323 V C -2.037 174.084 176.094 0.046 0.000 1.024 323 V CA -1.987 60.353 62.300 0.067 0.000 0.861 323 V CB 1.628 33.509 31.823 0.096 0.000 0.985 323 V HN 0.490 nan 8.190 nan 0.000 0.436 324 P HA 0.280 nan 4.420 nan 0.000 0.268 324 P C -0.958 176.334 177.300 -0.014 0.000 1.208 324 P CA 0.065 63.172 63.100 0.012 0.000 0.777 324 P CB 0.756 32.458 31.700 0.004 0.000 0.875 325 V N 4.412 124.301 119.914 -0.041 0.000 2.766 325 V HA 0.522 4.642 4.120 0.000 0.000 0.286 325 V C -1.086 174.911 176.094 -0.163 0.000 1.237 325 V CA -0.351 61.882 62.300 -0.111 0.000 0.934 325 V CB 0.611 32.356 31.823 -0.130 0.000 1.068 325 V HN 0.558 nan 8.190 nan 0.000 0.451 326 L N 2.782 123.889 121.223 -0.193 0.000 2.205 326 L HA 0.836 5.177 4.340 0.000 0.000 0.242 326 L C 0.180 176.868 176.870 -0.305 0.000 1.115 326 L CA -0.738 53.976 54.840 -0.210 0.000 0.987 326 L CB 1.428 43.535 42.059 0.080 0.000 1.568 326 L HN 0.563 nan 8.230 nan 0.000 0.450 327 W N -1.155 120.148 121.300 0.004 0.000 2.798 327 W HA 0.340 5.000 4.660 0.000 0.000 0.260 327 W C 0.823 177.338 176.519 -0.008 0.000 1.165 327 W CA 0.221 57.566 57.345 0.001 0.000 1.501 327 W CB -0.402 29.068 29.460 0.017 0.000 1.023 327 W HN 0.455 nan 8.180 nan 0.000 0.615 328 N N 2.500 121.348 118.700 0.247 0.000 2.530 328 N HA 0.258 4.998 4.740 0.000 0.000 0.273 328 N C -0.602 174.948 175.510 0.067 0.000 1.173 328 N CA -0.194 52.931 53.050 0.125 0.000 0.967 328 N CB 0.415 38.962 38.487 0.101 0.000 1.109 328 N HN 0.123 nan 8.380 nan 0.000 0.453 329 I N -0.402 120.191 120.570 0.039 0.000 2.466 329 I HA 0.479 4.650 4.170 0.000 0.000 0.289 329 I C -0.483 175.640 176.117 0.010 0.000 1.026 329 I CA -1.039 60.266 61.300 0.008 0.000 1.078 329 I CB 2.058 40.051 38.000 -0.011 0.000 1.249 329 I HN 0.315 nan 8.210 nan 0.000 0.429 330 R N 5.979 126.480 120.500 0.001 0.000 4.576 330 R HA 0.447 4.787 4.340 0.000 0.000 0.185 330 R C -0.556 175.751 176.300 0.012 0.000 1.837 330 R CA 0.070 56.175 56.100 0.008 0.000 1.520 330 R CB -0.528 29.772 30.300 -0.001 0.000 1.403 330 R HN 0.606 nan 8.270 nan 0.000 0.831 331 I N 2.544 123.130 120.570 0.027 0.000 2.321 331 I HA 0.160 4.330 4.170 0.000 0.000 0.291 331 I C 0.459 176.644 176.117 0.112 0.000 0.998 331 I CA -0.543 60.785 61.300 0.046 0.000 1.227 331 I CB 1.131 39.145 38.000 0.024 0.000 1.368 331 I HN 0.344 nan 8.210 nan 0.000 0.466 332 K N 6.830 127.317 120.400 0.145 0.000 2.280 332 K HA 0.734 5.055 4.320 0.000 0.000 0.234 332 K C -1.443 175.396 176.600 0.398 0.000 1.028 332 K CA -0.609 55.808 56.287 0.217 0.000 0.882 332 K CB 2.213 34.781 32.500 0.113 0.000 1.194 332 K HN 0.518 nan 8.250 nan 0.000 0.458 333 Y N -2.289 118.106 120.300 0.159 0.000 2.638 333 Y HA 0.310 4.860 4.550 0.000 0.000 0.334 333 Y C -1.029 174.848 175.900 -0.039 0.000 1.182 333 Y CA -0.962 57.334 58.100 0.327 0.000 1.102 333 Y CB 0.460 39.168 38.460 0.414 0.000 1.343 333 Y HN 0.744 nan 8.280 nan 0.000 0.463 334 N N 0.768 119.083 118.700 -0.643 0.000 2.333 334 N HA 0.207 4.947 4.740 0.000 0.000 0.234 334 N C -0.709 174.326 175.510 -0.791 0.000 1.035 334 N CA 0.177 52.712 53.050 -0.859 0.000 1.171 334 N CB 0.170 38.096 38.487 -0.934 0.000 1.503 334 N HN 0.686 nan 8.380 nan 0.000 0.624 335 L N 1.329 121.924 121.223 -1.046 0.000 3.550 335 L HA -0.105 4.235 4.340 0.000 0.000 0.523 335 L C -0.936 175.801 176.870 -0.223 0.000 1.312 335 L CA 0.434 55.028 54.840 -0.410 0.000 0.864 335 L CB -0.726 41.423 42.059 0.151 0.000 1.592 335 L HN 0.260 nan 8.230 nan 0.000 0.859 342 A N 0.917 123.740 122.820 0.006 0.000 3.033 342 A HA 0.601 4.921 4.320 0.000 0.000 0.250 342 A C 1.356 178.941 177.584 0.002 0.000 1.633 342 A CA 0.837 52.875 52.037 0.002 0.000 1.290 342 A CB -0.462 18.540 19.000 0.002 0.000 1.048 342 A HN 0.822 nan 8.150 nan 0.000 0.648 343 K N -0.613 119.788 120.400 0.001 0.000 3.407 343 K HA -0.176 4.145 4.320 0.000 0.000 0.312 343 K C -0.434 176.169 176.600 0.005 0.000 1.302 343 K CA 1.917 58.205 56.287 0.000 0.000 0.931 343 K CB -2.026 30.474 32.500 -0.001 0.000 1.257 343 K HN 0.798 nan 8.250 nan 0.000 0.454 344 E N -0.281 119.924 120.200 0.009 0.000 2.256 344 E HA 0.507 4.857 4.350 0.000 0.000 0.267 344 E C -0.260 176.351 176.600 0.018 0.000 0.892 344 E CA -0.992 55.417 56.400 0.014 0.000 0.775 344 E CB 1.289 31.000 29.700 0.018 0.000 1.207 344 E HN -0.025 nan 8.360 nan 0.000 0.420 345 M N 3.092 122.705 119.600 0.021 0.000 2.067 345 M HA 0.279 4.759 4.480 0.000 0.000 0.214 345 M C -1.065 175.252 176.300 0.030 0.000 0.891 345 M CA -0.257 55.059 55.300 0.026 0.000 0.697 345 M CB 0.234 32.847 32.600 0.022 0.000 1.616 345 M HN 0.458 nan 8.290 nan 0.000 0.354 346 L N 1.066 122.310 121.223 0.035 0.000 2.474 346 L HA 0.174 4.514 4.340 0.000 0.000 0.259 346 L C 1.432 178.326 176.870 0.040 0.000 1.232 346 L CA 0.196 55.058 54.840 0.037 0.000 0.821 346 L CB 0.614 42.699 42.059 0.042 0.000 1.108 346 L HN 0.558 nan 8.230 nan 0.000 0.495 347 K N 0.443 120.865 120.400 0.036 0.000 2.266 347 K HA 0.205 4.525 4.320 0.000 0.000 0.209 347 K C 0.112 176.735 176.600 0.039 0.000 1.065 347 K CA 0.511 56.818 56.287 0.034 0.000 0.946 347 K CB 0.600 33.114 32.500 0.023 0.000 1.069 347 K HN 0.561 nan 8.250 nan 0.000 0.472 348 V N -1.936 118.001 119.914 0.039 0.000 3.149 348 V HA 0.569 4.689 4.120 0.000 0.000 0.310 348 V C -1.697 174.429 176.094 0.053 0.000 1.353 348 V CA -0.944 61.385 62.300 0.048 0.000 1.040 348 V CB 1.933 33.777 31.823 0.035 0.000 1.136 348 V HN 0.088 nan 8.190 nan 0.000 0.477 349 D N -0.107 120.330 120.400 0.061 0.000 2.795 349 D HA 0.441 5.081 4.640 0.000 0.000 0.206 349 D C -3.183 173.153 176.300 0.060 0.000 1.278 349 D CA -0.679 53.354 54.000 0.055 0.000 0.839 349 D CB 2.397 43.229 40.800 0.054 0.000 1.700 349 D HN 0.548 nan 8.370 nan 0.000 0.549 350 P HA 0.309 nan 4.420 nan 0.000 0.269 350 P C -0.409 176.918 177.300 0.045 0.000 1.263 350 P CA -0.105 63.022 63.100 0.044 0.000 0.813 350 P CB 0.155 31.873 31.700 0.030 0.000 0.868 351 I N 4.388 124.998 120.570 0.067 0.000 2.307 351 I HA 0.304 4.474 4.170 0.000 0.000 0.287 351 I C 1.112 177.261 176.117 0.054 0.000 1.054 351 I CA -0.337 60.996 61.300 0.054 0.000 1.218 351 I CB 0.505 38.544 38.000 0.065 0.000 1.398 351 I HN 0.289 nan 8.210 nan 0.000 0.475 352 R N 5.775 126.293 120.500 0.030 0.000 2.843 352 R HA 0.935 5.275 4.340 0.000 0.000 0.232 352 R C -0.160 176.151 176.300 0.018 0.000 1.305 352 R CA -0.769 55.347 56.100 0.027 0.000 1.096 352 R CB 0.718 31.029 30.300 0.019 0.000 1.455 352 R HN 0.427 nan 8.270 nan 0.000 0.520 353 A N 0.689 123.518 122.820 0.016 0.000 2.327 353 A HA 0.238 4.558 4.320 0.000 0.000 0.255 353 A C -0.485 177.101 177.584 0.003 0.000 1.099 353 A CA -0.215 51.828 52.037 0.011 0.000 0.801 353 A CB -0.082 18.925 19.000 0.011 0.000 1.062 353 A HN 0.825 nan 8.150 nan 0.000 0.496 354 K N -0.496 119.904 120.400 -0.000 0.000 3.653 354 K HA -0.193 4.128 4.320 0.000 0.000 0.275 354 K C -0.413 176.180 176.600 -0.011 0.000 0.962 354 K CA 1.431 57.715 56.287 -0.005 0.000 0.773 354 K CB -1.744 30.754 32.500 -0.004 0.000 1.463 354 K HN 0.980 nan 8.250 nan 0.000 0.450 355 E N -1.380 118.809 120.200 -0.018 0.000 2.352 355 E HA 0.326 4.676 4.350 0.000 0.000 0.280 355 E C -0.446 176.125 176.600 -0.047 0.000 0.930 355 E CA -1.050 55.332 56.400 -0.030 0.000 0.765 355 E CB 1.255 30.938 29.700 -0.028 0.000 1.219 355 E HN 0.162 nan 8.360 nan 0.000 0.434 356 T N 1.014 115.528 114.554 -0.066 0.000 2.901 356 T HA 0.492 4.842 4.350 0.000 0.000 0.301 356 T C 0.081 174.707 174.700 -0.124 0.000 1.012 356 T CA -0.493 61.552 62.100 -0.091 0.000 1.135 356 T CB 0.221 69.022 68.868 -0.112 0.000 0.936 356 T HN 0.661 nan 8.240 nan 0.000 0.539 357 L N 0.603 121.752 121.223 -0.122 0.000 2.556 357 L HA 0.669 5.009 4.340 0.000 0.000 0.257 357 L C -0.770 176.022 176.870 -0.130 0.000 0.955 357 L CA -1.249 53.506 54.840 -0.141 0.000 0.850 357 L CB 2.049 44.038 42.059 -0.117 0.000 1.398 357 L HN 0.716 nan 8.230 nan 0.000 0.412 358 M N 2.562 122.076 119.600 -0.144 0.000 2.342 358 M HA 0.708 5.188 4.480 0.000 0.000 0.332 358 M C -1.424 174.824 176.300 -0.086 0.000 1.166 358 M CA -0.105 55.129 55.300 -0.111 0.000 1.086 358 M CB 1.387 33.919 32.600 -0.113 0.000 1.541 358 M HN 0.838 nan 8.290 nan 0.000 0.462 359 L N 0.798 121.980 121.223 -0.069 0.000 2.301 359 L HA 0.518 4.858 4.340 0.000 0.000 0.249 359 L C 0.277 177.113 176.870 -0.057 0.000 1.069 359 L CA -0.244 54.555 54.840 -0.067 0.000 0.865 359 L CB 1.468 43.487 42.059 -0.067 0.000 1.467 359 L HN 0.788 nan 8.230 nan 0.000 0.419 360 S N -0.904 114.758 115.700 -0.063 0.000 2.967 360 S HA 0.382 4.852 4.470 0.000 0.000 0.167 360 S C -0.204 174.365 174.600 -0.052 0.000 0.696 360 S CA 0.536 58.704 58.200 -0.053 0.000 0.874 360 S CB 0.317 63.480 63.200 -0.060 0.000 0.718 360 S HN 0.577 nan 8.310 nan 0.000 0.634 361 V N 2.133 122.007 119.914 -0.068 0.000 6.241 361 V HA -0.030 4.090 4.120 0.000 0.000 0.296 361 V C 1.033 177.136 176.094 0.015 0.000 0.558 361 V CA 0.714 62.970 62.300 -0.074 0.000 0.647 361 V CB -2.756 29.011 31.823 -0.093 0.000 0.380 361 V HN 1.332 nan 8.190 nan 0.000 0.685 362 G N 1.595 110.426 108.800 0.052 0.000 2.591 362 G HA2 -0.362 3.598 3.960 0.000 0.000 0.298 362 G HA3 -0.362 3.598 3.960 0.000 0.000 0.298 362 G C 0.883 175.810 174.900 0.044 0.000 1.195 362 G CA 0.883 46.047 45.100 0.107 0.000 0.989 362 G HN 1.846 nan 8.290 nan 0.000 0.551 363 S N 0.021 115.745 115.700 0.039 0.000 2.575 363 S HA 0.279 4.749 4.470 0.000 0.000 0.215 363 S C 1.840 176.436 174.600 -0.008 0.000 0.966 363 S CA 1.166 59.370 58.200 0.006 0.000 0.911 363 S CB -0.277 62.918 63.200 -0.009 0.000 0.780 363 S HN 0.865 nan 8.310 nan 0.000 0.514 364 S N 2.800 118.498 115.700 -0.003 0.000 2.906 364 S HA 0.032 4.503 4.470 0.000 0.000 0.234 364 S C 0.568 175.140 174.600 -0.046 0.000 0.973 364 S CA 0.115 58.293 58.200 -0.037 0.000 1.036 364 S CB -0.802 62.374 63.200 -0.038 0.000 0.798 364 S HN 0.751 nan 8.310 nan 0.000 0.498 365 T N 0.909 115.444 114.554 -0.031 0.000 2.792 365 T HA 0.247 4.597 4.350 0.000 0.000 0.286 365 T C 0.064 174.742 174.700 -0.036 0.000 0.970 365 T CA -0.150 61.931 62.100 -0.032 0.000 1.187 365 T CB 0.573 69.431 68.868 -0.016 0.000 0.915 365 T HN 0.148 nan 8.240 nan 0.000 0.529 366 T N 2.581 117.109 114.554 -0.044 0.000 2.841 366 T HA 0.590 4.940 4.350 0.000 0.000 0.296 366 T C -0.973 173.702 174.700 -0.042 0.000 1.166 366 T CA -1.007 61.069 62.100 -0.040 0.000 1.007 366 T CB 0.981 69.818 68.868 -0.050 0.000 1.253 366 T HN 0.637 nan 8.240 nan 0.000 0.511 367 L N 1.674 122.877 121.223 -0.034 0.000 2.325 367 L HA 0.793 5.133 4.340 0.000 0.000 0.279 367 L C 0.644 177.500 176.870 -0.024 0.000 1.054 367 L CA -0.744 54.069 54.840 -0.046 0.000 0.804 367 L CB 1.659 43.685 42.059 -0.056 0.000 1.200 367 L HN 0.837 nan 8.230 nan 0.000 0.436 368 G N 3.148 111.929 108.800 -0.032 0.000 2.739 368 G HA2 0.510 4.471 3.960 0.000 0.000 0.292 368 G HA3 0.510 4.471 3.960 0.000 0.000 0.292 368 G C -1.033 173.855 174.900 -0.020 0.000 1.444 368 G CA -0.488 44.606 45.100 -0.009 0.000 1.144 368 G HN 0.395 nan 8.290 nan 0.000 0.550 369 I N 2.281 122.846 120.570 -0.010 0.000 2.496 369 I HA 0.083 4.253 4.170 0.000 0.000 0.285 369 I C 0.934 177.048 176.117 -0.006 0.000 1.080 369 I CA -0.453 60.838 61.300 -0.015 0.000 1.404 369 I CB 1.403 39.396 38.000 -0.011 0.000 1.403 369 I HN 0.150 nan 8.210 nan 0.000 0.539 370 V N 5.980 125.888 119.914 -0.010 0.000 3.178 370 V HA -0.035 4.085 4.120 0.000 0.000 0.306 370 V C 0.983 177.081 176.094 0.008 0.000 1.107 370 V CA 0.429 62.730 62.300 0.001 0.000 1.195 370 V CB 0.665 32.489 31.823 0.003 0.000 0.993 370 V HN 0.918 nan 8.190 nan 0.000 0.493 371 T N 0.280 114.843 114.554 0.015 0.000 2.980 371 T HA 0.167 4.517 4.350 0.000 0.000 0.252 371 T C 0.455 175.165 174.700 0.017 0.000 0.962 371 T CA 0.656 62.764 62.100 0.014 0.000 0.932 371 T CB 0.580 69.458 68.868 0.017 0.000 1.188 371 T HN 0.665 nan 8.240 nan 0.000 0.500 372 S N 0.675 116.389 115.700 0.024 0.000 2.588 372 S HA 0.687 5.157 4.470 0.000 0.000 0.275 372 S C -1.742 172.880 174.600 0.038 0.000 1.130 372 S CA -0.535 57.681 58.200 0.027 0.000 0.855 372 S CB 1.696 64.912 63.200 0.027 0.000 1.116 372 S HN 0.009 nan 8.310 nan 0.000 0.472 373 V N 3.575 123.509 119.914 0.034 0.000 2.407 373 V HA 0.644 4.764 4.120 0.000 0.000 0.291 373 V C -0.503 175.611 176.094 0.033 0.000 1.018 373 V CA -0.586 61.741 62.300 0.044 0.000 0.842 373 V CB 1.069 32.912 31.823 0.035 0.000 0.996 373 V HN 0.861 nan 8.190 nan 0.000 0.426 374 K N 2.507 122.931 120.400 0.040 0.000 2.536 374 K HA 0.511 4.831 4.320 0.000 0.000 0.269 374 K C 0.408 176.987 176.600 -0.035 0.000 0.965 374 K CA -0.943 55.347 56.287 0.004 0.000 0.860 374 K CB 2.698 35.201 32.500 0.005 0.000 1.423 374 K HN 0.310 nan 8.250 nan 0.000 0.438 375 K N 0.480 120.833 120.400 -0.079 0.000 2.147 375 K HA -0.158 4.162 4.320 0.000 0.000 0.205 375 K C 0.157 176.580 176.600 -0.295 0.000 1.049 375 K CA 1.829 58.021 56.287 -0.158 0.000 0.936 375 K CB 0.111 32.534 32.500 -0.128 0.000 0.722 375 K HN 0.442 nan 8.250 nan 0.000 0.446 376 D N -0.525 119.750 120.400 -0.208 0.000 3.206 376 D HA 0.006 4.646 4.640 0.000 0.000 0.267 376 D C 0.249 176.512 176.300 -0.061 0.000 1.506 376 D CA 0.234 54.097 54.000 -0.229 0.000 1.173 376 D CB -0.058 40.667 40.800 -0.125 0.000 1.141 376 D HN -0.048 nan 8.370 nan 0.000 0.350 377 E N 0.758 120.962 120.200 0.006 0.000 2.442 377 E HA 0.043 4.393 4.350 0.000 0.000 0.260 377 E C 0.825 177.495 176.600 0.117 0.000 1.148 377 E CA 0.337 56.778 56.400 0.068 0.000 0.976 377 E CB 1.228 30.950 29.700 0.037 0.000 0.967 377 E HN 0.139 nan 8.360 nan 0.000 0.454 378 I N -0.754 119.886 120.570 0.118 0.000 4.147 378 I HA -0.059 4.111 4.170 0.000 0.000 0.278 378 I C -0.499 175.656 176.117 0.064 0.000 1.133 378 I CA 0.256 61.623 61.300 0.111 0.000 1.317 378 I CB -0.189 37.891 38.000 0.133 0.000 1.688 378 I HN 0.389 nan 8.210 nan 0.000 0.432 379 E N 2.672 122.904 120.200 0.053 0.000 4.675 379 E HA -0.107 4.243 4.350 0.000 0.000 0.163 379 E C -0.868 175.752 176.600 0.033 0.000 1.720 379 E CA 0.193 56.616 56.400 0.038 0.000 1.052 379 E CB -1.021 28.699 29.700 0.034 0.000 1.047 379 E HN 0.127 nan 8.360 nan 0.000 0.344 380 V N 1.966 121.898 119.914 0.029 0.000 2.630 380 V HA 0.323 4.443 4.120 0.000 0.000 0.305 380 V C 0.746 176.866 176.094 0.044 0.000 1.046 380 V CA -0.594 61.721 62.300 0.026 0.000 0.934 380 V CB 1.987 33.814 31.823 0.008 0.000 1.003 380 V HN 0.477 nan 8.190 nan 0.000 0.451 381 E N 3.488 123.715 120.200 0.046 0.000 2.081 381 E HA 0.457 4.807 4.350 0.000 0.000 0.281 381 E C -1.090 175.565 176.600 0.092 0.000 0.986 381 E CA -0.419 56.026 56.400 0.076 0.000 0.796 381 E CB 0.765 30.493 29.700 0.047 0.000 1.085 381 E HN 0.563 nan 8.360 nan 0.000 0.398 382 L N 4.220 125.532 121.223 0.148 0.000 2.421 382 L HA 0.374 4.714 4.340 0.000 0.000 0.263 382 L C 1.578 178.585 176.870 0.228 0.000 1.122 382 L CA -0.562 54.362 54.840 0.139 0.000 0.804 382 L CB 0.957 43.070 42.059 0.091 0.000 1.150 382 L HN 0.577 nan 8.230 nan 0.000 0.457 383 R N 0.352 120.953 120.500 0.169 0.000 2.246 383 R HA 0.154 4.494 4.340 0.000 0.000 0.199 383 R C 0.455 176.933 176.300 0.297 0.000 0.984 383 R CA 0.275 56.504 56.100 0.214 0.000 1.015 383 R CB 0.219 30.593 30.300 0.123 0.000 0.930 383 R HN 0.445 nan 8.270 nan 0.000 0.475 384 R N 1.386 121.984 120.500 0.163 0.000 2.533 384 R HA 0.309 4.649 4.340 0.000 0.000 0.288 384 R C -2.900 173.252 176.300 -0.248 0.000 1.039 384 R CA -2.110 53.983 56.100 -0.011 0.000 0.909 384 R CB 1.971 32.222 30.300 -0.082 0.000 1.195 384 R HN -0.174 nan 8.270 nan 0.000 0.438 385 P HA -0.011 nan 4.420 nan 0.000 0.269 385 P C -0.962 176.072 177.300 -0.443 0.000 1.217 385 P CA -0.291 62.391 63.100 -0.697 0.000 0.783 385 P CB 0.609 31.659 31.700 -1.083 0.000 0.898 386 V N -2.157 117.569 119.914 -0.314 0.000 2.638 386 V HA 0.798 4.918 4.120 0.000 0.000 0.306 386 V C -0.348 175.650 176.094 -0.160 0.000 1.052 386 V CA -1.517 60.657 62.300 -0.210 0.000 0.885 386 V CB 1.336 33.069 31.823 -0.151 0.000 0.999 386 V HN 0.605 nan 8.190 nan 0.000 0.424 387 A N 4.412 127.175 122.820 -0.094 0.000 2.404 387 A HA 0.671 4.991 4.320 0.000 0.000 0.273 387 A C 0.175 177.777 177.584 0.029 0.000 1.144 387 A CA 0.004 52.037 52.037 -0.007 0.000 0.806 387 A CB 0.254 19.289 19.000 0.057 0.000 1.080 387 A HN 2.080 nan 8.150 nan 0.000 0.509 388 V N 1.157 121.049 119.914 -0.037 0.000 2.334 388 V HA 0.472 4.592 4.120 0.000 0.000 0.281 388 V C 0.061 176.117 176.094 -0.063 0.000 1.016 388 V CA -0.740 61.447 62.300 -0.188 0.000 0.832 388 V CB 0.339 32.036 31.823 -0.209 0.000 0.999 388 V HN 1.077 nan 8.190 nan 0.000 0.439 389 W N 3.754 125.033 121.300 -0.035 0.000 3.290 389 W HA 0.651 5.311 4.660 0.000 0.000 0.287 389 W C 0.426 176.932 176.519 -0.022 0.000 1.288 389 W CA 0.232 57.561 57.345 -0.027 0.000 1.725 389 W CB -0.424 29.021 29.460 -0.024 0.000 1.103 389 W HN 0.798 nan 8.180 nan 0.000 0.670 390 S N -0.149 115.397 115.700 -0.256 0.000 2.636 390 S HA 0.170 4.641 4.470 0.000 0.000 0.268 390 S C 0.289 174.777 174.600 -0.186 0.000 1.159 390 S CA -0.371 57.739 58.200 -0.149 0.000 0.815 390 S CB 0.446 63.591 63.200 -0.092 0.000 1.130 390 S HN 0.141 nan 8.310 nan 0.000 0.471 391 N N 0.540 119.176 118.700 -0.107 0.000 2.609 391 N HA -0.013 4.728 4.740 0.000 0.000 0.190 391 N C -0.612 174.828 175.510 -0.117 0.000 1.157 391 N CA 0.207 53.201 53.050 -0.093 0.000 0.918 391 N CB -0.820 37.638 38.487 -0.049 0.000 0.978 391 N HN 0.459 nan 8.380 nan 0.000 0.448 392 N N 1.402 120.001 118.700 -0.170 0.000 2.469 392 N HA 0.179 4.920 4.740 0.000 0.000 0.239 392 N C -0.271 175.090 175.510 -0.249 0.000 1.053 392 N CA -0.241 52.704 53.050 -0.175 0.000 0.937 392 N CB 0.702 39.096 38.487 -0.155 0.000 1.163 392 N HN 0.426 nan 8.380 nan 0.000 0.509 393 I N -0.459 120.004 120.570 -0.178 0.000 2.833 393 I HA 0.411 4.581 4.170 0.000 0.000 0.286 393 I C 0.104 176.142 176.117 -0.131 0.000 1.287 393 I CA -1.031 60.159 61.300 -0.183 0.000 1.046 393 I CB 0.224 38.138 38.000 -0.143 0.000 1.612 393 I HN 0.154 nan 8.210 nan 0.000 0.585 394 R N 1.768 122.180 120.500 -0.147 0.000 2.553 394 R HA 0.866 5.206 4.340 0.000 0.000 0.263 394 R C -0.334 175.892 176.300 -0.124 0.000 1.066 394 R CA -0.521 55.502 56.100 -0.129 0.000 1.135 394 R CB 1.650 31.861 30.300 -0.149 0.000 1.148 394 R HN 0.365 nan 8.270 nan 0.000 0.558 395 T N -0.516 113.963 114.554 -0.125 0.000 2.802 395 T HA 0.353 4.703 4.350 0.000 0.000 0.311 395 T C -1.954 172.675 174.700 -0.119 0.000 1.405 395 T CA -0.711 61.325 62.100 -0.107 0.000 1.016 395 T CB 1.832 70.648 68.868 -0.087 0.000 1.352 395 T HN 0.500 nan 8.240 nan 0.000 0.498 396 V N 5.147 125.006 119.914 -0.093 0.000 2.483 396 V HA 0.677 4.797 4.120 0.000 0.000 0.297 396 V C -0.910 175.144 176.094 -0.067 0.000 1.027 396 V CA -0.834 61.417 62.300 -0.080 0.000 0.855 396 V CB 0.930 32.718 31.823 -0.059 0.000 0.995 396 V HN 0.806 nan 8.190 nan 0.000 0.424 397 I N 4.690 125.219 120.570 -0.069 0.000 2.918 397 I HA 0.675 4.846 4.170 0.000 0.000 0.316 397 I C 0.242 176.330 176.117 -0.047 0.000 1.001 397 I CA -0.493 60.759 61.300 -0.080 0.000 1.142 397 I CB 1.525 39.450 38.000 -0.126 0.000 1.356 397 I HN 0.710 nan 8.210 nan 0.000 0.524 398 S N 2.427 118.085 115.700 -0.070 0.000 2.481 398 S HA 0.241 4.712 4.470 0.000 0.000 0.262 398 S C -0.595 173.926 174.600 -0.133 0.000 1.061 398 S CA -0.775 57.400 58.200 -0.042 0.000 1.039 398 S CB 0.691 63.896 63.200 0.008 0.000 1.170 398 S HN 0.712 nan 8.310 nan 0.000 0.437 399 R N 3.208 123.664 120.500 -0.074 0.000 2.537 399 R HA 0.210 4.550 4.340 0.000 0.000 0.280 399 R C -0.093 176.076 176.300 -0.218 0.000 1.058 399 R CA -0.127 55.901 56.100 -0.119 0.000 1.057 399 R CB 0.408 30.691 30.300 -0.028 0.000 0.973 399 R HN 0.541 nan 8.270 nan 0.000 0.438 400 Q N 5.010 124.561 119.800 -0.416 0.000 2.815 400 Q HA -0.008 4.332 4.340 0.000 0.000 0.235 400 Q C 0.447 176.399 176.000 -0.079 0.000 1.354 400 Q CA 0.081 55.446 55.803 -0.730 0.000 0.953 400 Q CB 0.491 28.811 28.738 -0.696 0.000 1.613 400 Q HN 0.652 nan 8.270 nan 0.000 0.572 401 I N 0.271 121.018 120.570 0.295 0.000 2.512 401 I HA 0.005 4.175 4.170 0.000 0.000 0.247 401 I C 0.986 177.302 176.117 0.332 0.000 1.094 401 I CA 1.435 62.898 61.300 0.272 0.000 1.427 401 I CB 0.372 38.499 38.000 0.213 0.000 1.149 401 I HN 0.398 nan 8.210 nan 0.000 0.438 402 A N -1.039 122.046 122.820 0.442 0.000 1.677 402 A HA 0.770 5.090 4.320 0.000 0.000 0.149 402 A C 0.644 178.150 177.584 -0.130 0.000 1.624 402 A CA 0.355 52.499 52.037 0.177 0.000 1.596 402 A CB -0.341 18.694 19.000 0.057 0.000 1.396 402 A HN 0.393 nan 8.150 nan 0.000 1.088 403 G N -0.776 107.784 108.800 -0.399 0.000 2.733 403 G HA2 0.503 4.463 3.960 0.000 0.000 0.297 403 G HA3 0.503 4.463 3.960 0.000 0.000 0.297 403 G C -0.772 173.705 174.900 -0.705 0.000 1.422 403 G CA -0.508 44.150 45.100 -0.737 0.000 0.942 403 G HN 0.607 nan 8.290 nan 0.000 0.510 404 R N -0.288 119.674 120.500 -0.896 0.000 3.146 404 R HA -0.129 4.211 4.340 0.000 0.000 0.250 404 R C -0.469 175.597 176.300 -0.389 0.000 0.912 404 R CA 0.183 55.945 56.100 -0.564 0.000 0.633 404 R CB -1.240 28.894 30.300 -0.276 0.000 1.180 404 R HN 0.653 nan 8.270 nan 0.000 0.464 405 W N 2.392 123.697 121.300 0.007 0.000 2.505 405 W HA 0.073 4.733 4.660 0.000 0.000 0.332 405 W C 1.490 178.013 176.519 0.008 0.000 1.434 405 W CA -0.487 56.862 57.345 0.007 0.000 1.320 405 W CB 0.039 29.502 29.460 0.005 0.000 1.363 405 W HN 0.096 nan 8.180 nan 0.000 0.565 406 R N 2.553 123.157 120.500 0.173 0.000 2.310 406 R HA 0.092 4.432 4.340 0.000 0.000 0.202 406 R C 0.872 177.237 176.300 0.108 0.000 0.933 406 R CA -0.251 55.912 56.100 0.105 0.000 1.054 406 R CB 0.025 30.361 30.300 0.061 0.000 0.985 406 R HN 0.563 nan 8.270 nan 0.000 0.489 407 M N 1.461 121.144 119.600 0.138 0.000 2.219 407 M HA 0.092 4.572 4.480 0.000 0.000 0.353 407 M C -0.192 176.153 176.300 0.075 0.000 1.304 407 M CA 0.809 56.167 55.300 0.097 0.000 1.115 407 M CB 0.636 33.285 32.600 0.082 0.000 1.664 407 M HN 0.038 nan 8.290 nan 0.000 0.459 408 I N 5.947 126.555 120.570 0.063 0.000 2.905 408 I HA 0.407 4.578 4.170 0.000 0.000 0.297 408 I C 0.339 176.486 176.117 0.050 0.000 1.358 408 I CA -0.450 60.877 61.300 0.044 0.000 0.975 408 I CB 0.047 38.071 38.000 0.041 0.000 1.857 408 I HN 0.845 nan 8.210 nan 0.000 0.612 409 G N 3.697 112.514 108.800 0.029 0.000 2.690 409 G HA2 -0.108 3.852 3.960 0.000 0.000 0.239 409 G HA3 -0.108 3.852 3.960 0.000 0.000 0.239 409 G C -0.181 174.764 174.900 0.075 0.000 1.233 409 G CA -0.299 44.825 45.100 0.040 0.000 0.847 409 G HN 0.597 nan 8.290 nan 0.000 0.588 410 W N -0.256 121.019 121.300 -0.042 0.000 1.716 410 W HA 0.433 5.093 4.660 0.000 0.000 0.389 410 W C 0.959 177.477 176.519 -0.002 0.000 1.745 410 W CA 0.860 58.235 57.345 0.051 0.000 1.911 410 W CB 0.876 30.498 29.460 0.269 0.000 1.416 410 W HN 1.039 nan 8.180 nan 0.000 0.750 411 G N 1.391 110.224 108.800 0.055 0.000 2.507 411 G HA2 -0.091 3.869 3.960 0.000 0.000 0.225 411 G HA3 -0.091 3.869 3.960 0.000 0.000 0.225 411 G C -1.248 173.587 174.900 -0.109 0.000 1.078 411 G CA -0.620 44.527 45.100 0.079 0.000 0.939 411 G HN 0.367 nan 8.290 nan 0.000 0.538 412 L N 1.779 122.861 121.223 -0.235 0.000 2.376 412 L HA 0.503 4.843 4.340 0.000 0.000 0.250 412 L C 1.062 177.953 176.870 0.034 0.000 1.335 412 L CA 0.233 54.953 54.840 -0.200 0.000 1.214 412 L CB 0.401 42.324 42.059 -0.227 0.000 1.395 412 L HN 0.068 nan 8.230 nan 0.000 0.424 413 V N 1.926 121.832 119.914 -0.013 0.000 3.542 413 V HA 0.237 4.357 4.120 0.000 0.000 0.296 413 V C 0.460 176.523 176.094 -0.051 0.000 1.364 413 V CA -0.306 61.990 62.300 -0.007 0.000 1.118 413 V CB -1.479 30.337 31.823 -0.012 0.000 0.972 413 V HN 0.728 nan 8.190 nan 0.000 0.430 414 E N -0.341 119.812 120.200 -0.080 0.000 9.214 414 E HA -0.136 4.214 4.350 0.000 0.000 0.465 414 E C -0.623 175.916 176.600 -0.102 0.000 1.407 414 E CA 0.947 57.294 56.400 -0.088 0.000 2.446 414 E CB -0.345 29.320 29.700 -0.059 0.000 1.031 414 E HN 0.325 nan 8.360 nan 0.000 0.329 415 I N 0.000 120.522 120.570 -0.080 0.000 2.984 415 I HA 0.000 4.170 4.170 0.000 0.000 0.288 415 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 415 I CB 0.000 37.942 38.000 -0.096 0.000 1.214 415 I HN 0.000 nan 8.210 nan 0.000 0.494