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 3i1f_1_A DATA FIRST_RESID 2 DATA SEQUENCE AWPKVQPEVN IGVVGHVDHG KTTLVQAITG IWTSKHSEEL KRGMTIKLGY 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 KYNLLERVVG 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 0.000 177.752 177.584 0.279 0.000 1.274 2 A CA 0.000 52.106 52.037 0.115 0.000 0.836 2 A CB 0.000 19.039 19.000 0.064 0.000 0.831 3 W N 2.749 124.006 121.300 -0.072 0.000 2.529 3 W HA 0.659 5.319 4.660 0.000 0.000 0.321 3 W C -2.330 174.011 176.519 -0.296 0.000 1.047 3 W CA -2.101 55.146 57.345 -0.163 0.000 1.216 3 W CB 1.186 30.637 29.460 -0.015 0.000 1.357 3 W HN 0.522 nan 8.180 nan 0.000 0.489 4 P HA 0.127 nan 4.420 nan 0.000 0.276 4 P C -0.648 176.446 177.300 -0.344 0.000 1.230 4 P CA -0.414 62.418 63.100 -0.446 0.000 0.776 4 P CB 0.753 32.072 31.700 -0.634 0.000 0.888 5 K N 3.155 123.501 120.400 -0.090 0.000 2.231 5 K HA 0.329 4.649 4.320 0.000 0.000 0.275 5 K C -0.333 176.409 176.600 0.236 0.000 1.105 5 K CA -0.585 55.737 56.287 0.059 0.000 0.931 5 K CB -0.093 32.428 32.500 0.035 0.000 1.296 5 K HN 0.373 nan 8.250 nan 0.000 0.446 6 V N 1.225 121.297 119.914 0.264 0.000 2.881 6 V HA 0.423 4.544 4.120 0.000 0.000 0.316 6 V C -0.395 175.751 176.094 0.086 0.000 1.070 6 V CA -1.137 61.319 62.300 0.260 0.000 0.976 6 V CB 1.521 33.394 31.823 0.083 0.000 1.038 6 V HN 0.816 nan 8.190 nan 0.000 0.446 7 Q N 1.791 121.188 119.800 -0.671 0.000 2.432 7 Q HA 0.437 4.777 4.340 0.000 0.000 0.264 7 Q C -2.469 173.242 176.000 -0.482 0.000 1.035 7 Q CA -1.347 53.891 55.803 -0.942 0.000 0.908 7 Q CB -0.585 26.934 28.738 -2.031 0.000 1.280 7 Q HN 0.583 nan 8.270 nan 0.000 0.455 8 P HA -0.151 nan 4.420 nan 0.000 0.267 8 P C -0.545 176.610 177.300 -0.241 0.000 1.201 8 P CA 0.401 63.392 63.100 -0.181 0.000 0.775 8 P CB 0.426 32.100 31.700 -0.044 0.000 0.854 9 E N 0.768 120.861 120.200 -0.179 0.000 2.541 9 E HA 0.281 4.631 4.350 0.000 0.000 0.219 9 E C 0.063 176.585 176.600 -0.130 0.000 0.922 9 E CA -0.240 56.061 56.400 -0.166 0.000 1.095 9 E CB 0.437 30.047 29.700 -0.150 0.000 1.112 9 E HN 0.167 nan 8.360 nan 0.000 0.516 10 V N 0.115 119.950 119.914 -0.132 0.000 3.182 10 V HA 0.528 4.648 4.120 0.000 0.000 0.308 10 V C -2.004 174.013 176.094 -0.128 0.000 1.240 10 V CA -0.924 61.303 62.300 -0.121 0.000 1.063 10 V CB 2.379 34.121 31.823 -0.135 0.000 1.076 10 V HN 0.266 nan 8.190 nan 0.000 0.446 11 N N 2.119 120.749 118.700 -0.117 0.000 2.519 11 N HA 0.516 5.256 4.740 0.000 0.000 0.291 11 N C -1.762 173.683 175.510 -0.109 0.000 1.107 11 N CA -0.235 52.752 53.050 -0.105 0.000 0.904 11 N CB 1.484 39.957 38.487 -0.024 0.000 1.500 11 N HN 0.646 nan 8.380 nan 0.000 0.510 12 I N 1.466 121.933 120.570 -0.172 0.000 2.436 12 I HA 0.474 4.644 4.170 0.000 0.000 0.289 12 I C 0.942 177.079 176.117 0.033 0.000 1.010 12 I CA -1.032 60.218 61.300 -0.083 0.000 1.098 12 I CB 2.137 40.064 38.000 -0.122 0.000 1.266 12 I HN 0.420 nan 8.210 nan 0.000 0.434 13 G N 4.809 113.648 108.800 0.066 0.000 2.425 13 G HA2 0.617 4.577 3.960 0.000 0.000 0.302 13 G HA3 0.617 4.577 3.960 0.000 0.000 0.302 13 G C -0.889 174.074 174.900 0.104 0.000 1.159 13 G CA -0.368 44.789 45.100 0.096 0.000 0.865 13 G HN 0.344 nan 8.290 nan 0.000 0.515 14 V N 1.596 121.564 119.914 0.090 0.000 2.483 14 V HA 0.596 4.716 4.120 0.000 0.000 0.297 14 V C 0.129 176.217 176.094 -0.009 0.000 1.027 14 V CA -0.520 61.809 62.300 0.049 0.000 0.855 14 V CB 1.079 32.928 31.823 0.043 0.000 0.995 14 V HN 0.891 nan 8.190 nan 0.000 0.424 15 V N 1.750 121.627 119.914 -0.060 0.000 3.167 15 V HA 1.173 5.293 4.120 0.000 0.000 0.310 15 V C 0.057 175.966 176.094 -0.308 0.000 1.207 15 V CA -0.232 61.947 62.300 -0.202 0.000 1.059 15 V CB 1.659 33.347 31.823 -0.224 0.000 1.079 15 V HN 1.424 nan 8.190 nan 0.000 0.446 16 G N -0.949 107.457 108.800 -0.656 0.000 2.336 16 G HA2 0.393 4.353 3.960 0.000 0.000 0.300 16 G HA3 0.393 4.353 3.960 0.000 0.000 0.300 16 G C -1.286 173.489 174.900 -0.209 0.000 1.375 16 G CA -0.187 44.654 45.100 -0.430 0.000 0.885 16 G HN 1.630 nan 8.290 nan 0.000 0.599 17 H N -0.850 118.255 119.070 0.059 0.000 2.540 17 H HA 0.253 4.809 4.556 -0.000 0.000 0.383 17 H C 2.203 177.548 175.328 0.028 0.000 1.859 17 H CA 1.412 57.539 56.048 0.131 0.000 1.451 17 H CB 0.859 30.671 29.762 0.082 0.000 1.584 17 H HN 1.157 nan 8.280 nan 0.000 0.575 18 V N -0.896 118.518 119.914 -0.833 0.000 3.440 18 V HA -0.033 4.087 4.120 0.000 0.000 0.274 18 V C -0.109 175.829 176.094 -0.259 0.000 1.207 18 V CA 0.875 62.873 62.300 -0.503 0.000 1.183 18 V CB -1.115 30.385 31.823 -0.539 0.000 0.837 18 V HN 0.514 nan 8.190 nan 0.000 0.532 19 D N 1.352 121.725 120.400 -0.045 0.000 2.488 19 D HA 0.098 4.738 4.640 0.000 0.000 0.238 19 D C 0.514 176.793 176.300 -0.036 0.000 1.138 19 D CA 0.375 54.408 54.000 0.055 0.000 0.873 19 D CB 0.181 41.065 40.800 0.140 0.000 1.183 19 D HN 0.470 nan 8.370 nan 0.000 0.458 20 H N 0.479 119.556 119.070 0.011 0.000 2.757 20 H HA 0.185 4.741 4.556 0.000 0.000 0.370 20 H C 1.212 176.531 175.328 -0.014 0.000 1.172 20 H CA 0.338 56.380 56.048 -0.011 0.000 1.426 20 H CB 1.103 30.854 29.762 -0.018 0.000 1.438 20 H HN 0.557 nan 8.280 nan 0.000 0.612 21 G N 1.234 110.107 108.800 0.120 0.000 3.277 21 G HA2 0.091 4.051 3.960 0.000 0.000 0.243 21 G HA3 0.091 4.051 3.960 0.000 0.000 0.243 21 G C 0.794 175.740 174.900 0.076 0.000 1.107 21 G CA 0.284 45.500 45.100 0.194 0.000 0.771 21 G HN 0.719 nan 8.290 nan 0.000 0.544 22 K N -0.699 119.699 120.400 -0.004 0.000 1.957 22 K HA -0.365 3.955 4.320 0.000 0.000 0.155 22 K C 2.186 178.824 176.600 0.063 0.000 1.342 22 K CA 2.692 58.976 56.287 -0.005 0.000 0.382 22 K CB -1.488 30.987 32.500 -0.042 0.000 0.664 22 K HN 0.300 nan 8.250 nan 0.000 0.799 23 T N -1.516 113.096 114.554 0.096 0.000 2.897 23 T HA -0.138 4.212 4.350 0.000 0.000 0.271 23 T C 1.713 176.531 174.700 0.198 0.000 1.084 23 T CA 2.172 64.404 62.100 0.220 0.000 1.123 23 T CB -0.700 68.189 68.868 0.036 0.000 0.865 23 T HN 0.537 nan 8.240 nan 0.000 0.496 24 T N 2.272 116.883 114.554 0.093 0.000 2.788 24 T HA -0.013 4.337 4.350 0.000 0.000 0.268 24 T C 1.742 176.469 174.700 0.045 0.000 1.044 24 T CA 1.255 63.392 62.100 0.062 0.000 1.139 24 T CB -0.508 68.386 68.868 0.044 0.000 0.867 24 T HN 0.299 nan 8.240 nan 0.000 0.454 25 L N 1.461 122.698 121.223 0.023 0.000 2.017 25 L HA -0.008 4.332 4.340 0.000 0.000 0.208 25 L C 2.426 179.226 176.870 -0.117 0.000 1.073 25 L CA 1.504 56.319 54.840 -0.042 0.000 0.745 25 L CB -0.864 41.161 42.059 -0.055 0.000 0.894 25 L HN 0.071 nan 8.230 nan 0.000 0.432 26 V N -0.101 119.743 119.914 -0.116 0.000 2.332 26 V HA -0.347 3.773 4.120 0.000 0.000 0.248 26 V C 2.619 178.652 176.094 -0.102 0.000 1.055 26 V CA 2.163 64.286 62.300 -0.294 0.000 1.038 26 V CB -0.789 30.885 31.823 -0.249 0.000 0.651 26 V HN 0.585 nan 8.190 nan 0.000 0.450 27 Q N -0.032 119.877 119.800 0.182 0.000 2.135 27 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 27 Q C 2.310 178.357 176.000 0.078 0.000 0.981 27 Q CA 1.682 57.629 55.803 0.239 0.000 0.856 27 Q CB -0.450 28.418 28.738 0.217 0.000 0.902 27 Q HN 0.673 nan 8.270 nan 0.000 0.425 28 A N 0.321 123.149 122.820 0.013 0.000 2.178 28 A HA -0.101 4.219 4.320 0.000 0.000 0.218 28 A C 1.767 179.331 177.584 -0.033 0.000 1.157 28 A CA 0.985 53.015 52.037 -0.012 0.000 0.689 28 A CB -0.315 18.668 19.000 -0.028 0.000 0.787 28 A HN 0.350 nan 8.150 nan 0.000 0.465 29 I N -2.458 118.060 120.570 -0.087 0.000 3.883 29 I HA 0.030 4.200 4.170 0.000 0.000 0.305 29 I C 1.575 177.671 176.117 -0.035 0.000 1.247 29 I CA 0.754 61.993 61.300 -0.101 0.000 1.350 29 I CB -0.049 37.779 38.000 -0.287 0.000 1.194 29 I HN 0.154 nan 8.210 nan 0.000 0.441 30 T N -0.177 114.355 114.554 -0.037 0.000 2.235 30 T HA 0.637 4.987 4.350 0.000 0.000 0.194 30 T C 0.628 175.389 174.700 0.103 0.000 0.754 30 T CA 0.292 62.403 62.100 0.018 0.000 1.547 30 T CB 0.530 69.338 68.868 -0.099 0.000 3.195 30 T HN 0.354 nan 8.240 nan 0.000 0.408 31 G N 0.640 109.559 108.800 0.199 0.000 3.206 31 G HA2 0.492 4.452 3.960 0.000 0.000 0.146 31 G HA3 0.492 4.452 3.960 0.000 0.000 0.146 31 G C -1.241 173.896 174.900 0.394 0.000 1.214 31 G CA -0.391 44.850 45.100 0.234 0.000 1.297 31 G HN 0.870 nan 8.290 nan 0.000 0.659 32 I N -0.736 120.025 120.570 0.319 0.000 2.428 32 I HA 0.820 4.990 4.170 0.000 0.000 0.296 32 I C -0.005 176.378 176.117 0.443 0.000 0.985 32 I CA -0.853 60.592 61.300 0.242 0.000 1.260 32 I CB 1.335 39.388 38.000 0.089 0.000 1.389 32 I HN 0.782 nan 8.210 nan 0.000 0.484 33 W N 2.618 123.955 121.300 0.062 0.000 2.616 33 W HA 0.260 4.920 4.660 -0.000 0.000 0.450 33 W C -0.822 175.762 176.519 0.108 0.000 0.925 33 W CA -0.087 57.309 57.345 0.085 0.000 1.322 33 W CB -0.576 28.921 29.460 0.061 0.000 1.401 33 W HN 0.722 nan 8.180 nan 0.000 0.639 34 T N 0.146 114.938 114.554 0.397 0.000 2.791 34 T HA 0.263 4.614 4.350 0.000 0.000 0.323 34 T C 0.436 174.980 174.700 -0.260 0.000 1.082 34 T CA 0.719 62.919 62.100 0.166 0.000 1.084 34 T CB 0.900 69.994 68.868 0.377 0.000 0.992 34 T HN 0.423 nan 8.240 nan 0.000 0.547 35 S N 0.424 116.025 115.700 -0.164 0.000 2.664 35 S HA 0.212 4.682 4.470 0.000 0.000 0.245 35 S C 1.155 175.704 174.600 -0.085 0.000 1.019 35 S CA -0.750 57.435 58.200 -0.026 0.000 0.996 35 S CB 0.165 63.381 63.200 0.026 0.000 0.878 35 S HN 0.559 nan 8.310 nan 0.000 0.493 36 K N 0.552 120.872 120.400 -0.134 0.000 2.354 36 K HA 0.306 4.626 4.320 0.000 0.000 0.194 36 K C 0.507 176.774 176.600 -0.555 0.000 1.045 36 K CA 0.828 56.955 56.287 -0.267 0.000 1.026 36 K CB 0.220 32.614 32.500 -0.176 0.000 0.866 36 K HN 0.449 nan 8.250 nan 0.000 0.530 37 H N -1.349 117.688 119.070 -0.055 0.000 3.358 37 H HA 0.191 4.747 4.556 0.000 0.000 0.125 37 H C -0.591 174.744 175.328 0.011 0.000 1.179 37 H CA 0.163 56.195 56.048 -0.026 0.000 1.078 37 H CB 0.420 30.163 29.762 -0.033 0.000 0.957 37 H HN -0.121 nan 8.280 nan 0.000 0.237 38 S N 1.593 117.408 115.700 0.191 0.000 3.471 38 S HA -0.115 4.356 4.470 0.000 0.000 0.577 38 S C -1.105 173.583 174.600 0.146 0.000 0.626 38 S CA 0.276 58.588 58.200 0.187 0.000 1.399 38 S CB -0.638 62.679 63.200 0.194 0.000 0.984 38 S HN 0.381 nan 8.310 nan 0.000 0.905 39 E N 2.071 122.352 120.200 0.135 0.000 2.314 39 E HA 0.285 4.635 4.350 0.000 0.000 0.272 39 E C -0.521 176.136 176.600 0.095 0.000 0.884 39 E CA -0.708 55.750 56.400 0.097 0.000 0.753 39 E CB 1.398 31.140 29.700 0.071 0.000 1.213 39 E HN 0.634 nan 8.360 nan 0.000 0.432 40 E N 2.904 123.153 120.200 0.080 0.000 1.924 40 E HA 0.198 4.548 4.350 0.000 0.000 0.261 40 E C 0.053 176.693 176.600 0.067 0.000 1.088 40 E CA 0.104 56.541 56.400 0.062 0.000 0.909 40 E CB 0.485 30.211 29.700 0.042 0.000 1.112 40 E HN 0.209 nan 8.360 nan 0.000 0.425 41 L N 0.993 122.259 121.223 0.073 0.000 3.383 41 L HA 0.155 4.495 4.340 0.000 0.000 0.169 41 L C 0.142 177.024 176.870 0.020 0.000 1.161 41 L CA 0.259 55.139 54.840 0.068 0.000 0.847 41 L CB -0.187 41.946 42.059 0.125 0.000 1.514 41 L HN 0.063 nan 8.230 nan 0.000 0.582 42 K N 1.871 122.288 120.400 0.027 0.000 2.276 42 K HA 0.365 4.685 4.320 0.000 0.000 0.285 42 K C -0.300 176.277 176.600 -0.038 0.000 1.062 42 K CA -0.158 56.109 56.287 -0.033 0.000 0.918 42 K CB 1.147 33.641 32.500 -0.011 0.000 1.055 42 K HN -0.020 nan 8.250 nan 0.000 0.477 43 R N 0.968 121.419 120.500 -0.081 0.000 3.534 43 R HA 0.274 4.614 4.340 0.000 0.000 0.312 43 R C 0.170 176.420 176.300 -0.082 0.000 1.419 43 R CA -0.120 55.942 56.100 -0.064 0.000 1.262 43 R CB 0.341 30.604 30.300 -0.063 0.000 1.437 43 R HN 0.971 nan 8.270 nan 0.000 0.627 44 G N -0.363 108.385 108.800 -0.086 0.000 2.539 44 G HA2 0.155 4.115 3.960 0.000 0.000 0.686 44 G HA3 0.155 4.115 3.960 0.000 0.000 0.686 44 G C -1.086 173.751 174.900 -0.104 0.000 1.258 44 G CA -0.808 44.238 45.100 -0.090 0.000 0.846 44 G HN 0.105 nan 8.290 nan 0.000 0.647 45 M N -0.811 118.742 119.600 -0.078 0.000 3.502 45 M HA 0.648 5.128 4.480 0.000 0.000 0.379 45 M C -0.899 175.384 176.300 -0.028 0.000 1.462 45 M CA 0.297 55.563 55.300 -0.057 0.000 0.916 45 M CB 1.156 33.728 32.600 -0.047 0.000 2.375 45 M HN 1.981 nan 8.290 nan 0.000 0.532 46 T N -0.215 114.339 114.554 -0.000 0.000 3.170 46 T HA 0.712 5.062 4.350 0.000 0.000 0.315 46 T C 0.626 175.343 174.700 0.028 0.000 0.967 46 T CA -0.187 61.918 62.100 0.008 0.000 1.024 46 T CB 0.967 69.842 68.868 0.011 0.000 1.018 46 T HN 0.806 nan 8.240 nan 0.000 0.449 47 I N -0.380 120.207 120.570 0.029 0.000 4.908 47 I HA -0.395 3.775 4.170 0.000 0.000 0.038 47 I C 0.713 176.878 176.117 0.080 0.000 0.635 47 I CA 0.792 62.124 61.300 0.054 0.000 0.202 47 I CB -1.554 36.480 38.000 0.057 0.000 0.318 47 I HN 1.185 nan 8.210 nan 0.000 0.150 48 K N -0.811 119.644 120.400 0.091 0.000 1.009 48 K HA -0.189 4.131 4.320 0.000 0.000 0.792 48 K C -0.728 175.990 176.600 0.197 0.000 2.000 48 K CA 1.218 57.565 56.287 0.100 0.000 1.316 48 K CB -0.367 32.191 32.500 0.096 0.000 2.454 48 K HN 0.552 nan 8.250 nan 0.000 0.347 49 L N -0.816 120.541 121.223 0.224 0.000 2.472 49 L HA 0.707 5.047 4.340 0.000 0.000 0.256 49 L C 0.692 177.760 176.870 0.329 0.000 1.111 49 L CA 0.318 55.370 54.840 0.353 0.000 0.800 49 L CB 0.634 42.896 42.059 0.339 0.000 1.286 49 L HN 0.540 nan 8.230 nan 0.000 0.479 50 G N -0.786 108.245 108.800 0.384 0.000 2.468 50 G HA2 0.477 4.437 3.960 0.000 0.000 0.315 50 G HA3 0.477 4.437 3.960 0.000 0.000 0.315 50 G C -1.832 173.382 174.900 0.522 0.000 1.203 50 G CA -0.163 45.292 45.100 0.591 0.000 0.962 50 G HN 0.617 nan 8.290 nan 0.000 0.476 51 Y N 2.285 122.809 120.300 0.373 0.000 2.376 51 Y HA 0.693 5.243 4.550 -0.000 0.000 0.340 51 Y C -0.370 175.448 175.900 -0.137 0.000 0.965 51 Y CA -1.180 56.964 58.100 0.073 0.000 1.078 51 Y CB 2.183 40.719 38.460 0.127 0.000 1.193 51 Y HN 0.806 nan 8.280 nan 0.000 0.452 52 A N 5.958 128.115 122.820 -1.104 0.000 2.500 52 A HA 0.477 4.797 4.320 0.000 0.000 0.291 52 A C -1.526 175.606 177.584 -0.753 0.000 1.048 52 A CA -0.866 50.524 52.037 -1.079 0.000 0.791 52 A CB 0.798 18.637 19.000 -1.934 0.000 1.309 52 A HN 0.771 nan 8.150 nan 0.000 0.397 53 E N 1.015 120.885 120.200 -0.549 0.000 2.214 53 E HA 0.749 5.099 4.350 0.000 0.000 0.274 53 E C -0.632 175.924 176.600 -0.074 0.000 0.977 53 E CA -0.722 55.517 56.400 -0.269 0.000 0.827 53 E CB 2.114 31.713 29.700 -0.169 0.000 1.130 53 E HN 0.387 nan 8.360 nan 0.000 0.394 54 T N 1.647 116.208 114.554 0.012 0.000 2.952 54 T HA 0.228 4.578 4.350 0.000 0.000 0.305 54 T C -0.782 173.976 174.700 0.096 0.000 1.064 54 T CA -0.830 61.324 62.100 0.091 0.000 1.008 54 T CB 1.072 70.032 68.868 0.154 0.000 1.078 54 T HN 0.486 nan 8.240 nan 0.000 0.459 55 N N 3.094 121.886 118.700 0.152 0.000 2.415 55 N HA 0.316 5.056 4.740 0.000 0.000 0.248 55 N C -0.637 174.967 175.510 0.157 0.000 1.271 55 N CA 0.050 53.206 53.050 0.175 0.000 0.913 55 N CB 0.465 39.179 38.487 0.378 0.000 1.129 55 N HN 0.515 nan 8.380 nan 0.000 0.444 56 I N 0.669 121.252 120.570 0.021 0.000 2.548 56 I HA 0.317 4.487 4.170 0.000 0.000 0.287 56 I C 0.244 176.312 176.117 -0.081 0.000 1.103 56 I CA -0.510 60.818 61.300 0.047 0.000 1.049 56 I CB 1.294 39.295 38.000 0.002 0.000 1.232 56 I HN 0.418 nan 8.210 nan 0.000 0.429 57 G N 4.386 113.304 108.800 0.197 0.000 2.591 57 G HA2 0.606 4.566 3.960 0.000 0.000 0.306 57 G HA3 0.606 4.566 3.960 0.000 0.000 0.306 57 G C -1.713 173.316 174.900 0.215 0.000 1.334 57 G CA -0.607 44.610 45.100 0.195 0.000 0.981 57 G HN 0.319 nan 8.290 nan 0.000 0.491 58 V N 1.712 121.669 119.914 0.071 0.000 2.448 58 V HA 0.535 4.655 4.120 0.000 0.000 0.295 58 V C -0.257 175.792 176.094 -0.075 0.000 1.025 58 V CA -0.854 61.371 62.300 -0.125 0.000 0.859 58 V CB 1.012 32.642 31.823 -0.322 0.000 0.988 58 V HN 0.896 nan 8.190 nan 0.000 0.431 59 c N 5.716 124.259 118.600 -0.094 0.000 2.303 59 c HA 0.449 5.019 4.570 0.000 0.000 0.341 59 c C 1.496 175.548 174.090 -0.063 0.000 1.244 59 c CA -0.286 56.026 56.329 -0.028 0.000 1.765 59 c CB 0.324 42.831 42.510 -0.005 0.000 2.379 59 c HN 1.120 nan 8.230 nan 0.000 0.530 60 E N 1.602 121.785 120.200 -0.028 0.000 2.047 60 E HA -0.126 4.224 4.350 0.000 0.000 0.191 60 E C 2.243 178.830 176.600 -0.023 0.000 0.987 60 E CA 2.055 58.437 56.400 -0.030 0.000 0.799 60 E CB 0.169 29.866 29.700 -0.006 0.000 0.752 60 E HN 0.918 nan 8.360 nan 0.000 0.449 61 S N -0.546 115.148 115.700 -0.010 0.000 2.383 61 S HA -0.142 4.328 4.470 0.000 0.000 0.229 61 S C 1.534 176.126 174.600 -0.012 0.000 1.030 61 S CA 0.760 58.956 58.200 -0.007 0.000 1.002 61 S CB -0.696 62.503 63.200 -0.001 0.000 0.829 61 S HN 0.208 nan 8.310 nan 0.000 0.467 62 c N 2.837 121.426 118.600 -0.019 0.000 2.825 62 c HA 0.475 5.045 4.570 0.000 0.000 0.279 62 c C 0.868 174.946 174.090 -0.021 0.000 1.910 62 c CA -0.849 55.470 56.329 -0.017 0.000 1.960 62 c CB -0.095 42.405 42.510 -0.016 0.000 1.951 62 c HN 0.715 nan 8.230 nan 0.000 0.587 63 K N 0.293 120.686 120.400 -0.011 0.000 2.318 63 K HA 0.519 4.839 4.320 0.000 0.000 0.249 63 K C -1.357 175.248 176.600 0.008 0.000 0.942 63 K CA -0.612 55.673 56.287 -0.003 0.000 0.808 63 K CB 1.166 33.670 32.500 0.008 0.000 1.189 63 K HN 0.455 nan 8.250 nan 0.000 0.428 64 K N 1.552 121.964 120.400 0.021 0.000 2.326 64 K HA 0.102 4.422 4.320 0.000 0.000 0.275 64 K C -1.903 174.748 176.600 0.084 0.000 1.018 64 K CA -1.620 54.710 56.287 0.073 0.000 0.962 64 K CB 0.557 33.112 32.500 0.092 0.000 0.953 64 K HN 0.441 nan 8.250 nan 0.000 0.475 65 P HA 0.102 nan 4.420 nan 0.000 0.267 65 P C -0.204 177.232 177.300 0.227 0.000 1.289 65 P CA 0.185 63.421 63.100 0.227 0.000 0.866 65 P CB 0.492 32.299 31.700 0.179 0.000 1.309 66 E N 0.473 120.747 120.200 0.123 0.000 2.463 66 E HA -0.047 4.303 4.350 0.000 0.000 0.201 66 E C 1.885 178.535 176.600 0.083 0.000 1.045 66 E CA 0.871 57.330 56.400 0.098 0.000 0.872 66 E CB -0.767 28.968 29.700 0.058 0.000 0.797 66 E HN 0.224 nan 8.360 nan 0.000 0.538 67 A N -0.120 122.728 122.820 0.046 0.000 2.119 67 A HA -0.063 4.257 4.320 0.000 0.000 0.217 67 A C 0.102 177.643 177.584 -0.071 0.000 1.153 67 A CA 0.279 52.288 52.037 -0.047 0.000 0.692 67 A CB -0.281 18.636 19.000 -0.138 0.000 0.799 67 A HN 0.174 nan 8.150 nan 0.000 0.458 68 Y N -0.142 120.190 120.300 0.052 0.000 2.465 68 Y HA 0.369 4.919 4.550 0.000 0.000 0.331 68 Y C 0.434 176.381 175.900 0.077 0.000 1.102 68 Y CA 0.082 58.221 58.100 0.065 0.000 1.358 68 Y CB 0.699 39.192 38.460 0.055 0.000 1.213 68 Y HN 0.016 nan 8.280 nan 0.000 0.525 69 V N 1.295 121.358 119.914 0.248 0.000 3.158 69 V HA 0.410 4.530 4.120 0.000 0.000 0.315 69 V C 0.369 176.609 176.094 0.244 0.000 1.148 69 V CA -0.561 61.860 62.300 0.202 0.000 1.042 69 V CB 1.807 33.727 31.823 0.163 0.000 1.101 69 V HN 0.763 nan 8.190 nan 0.000 0.448 70 T N -1.013 113.664 114.554 0.204 0.000 2.964 70 T HA 0.295 4.645 4.350 0.000 0.000 0.250 70 T C 0.286 175.152 174.700 0.277 0.000 0.982 70 T CA 0.365 62.603 62.100 0.230 0.000 0.959 70 T CB 0.166 69.127 68.868 0.156 0.000 1.141 70 T HN 0.649 nan 8.240 nan 0.000 0.494 71 E N 0.610 120.887 120.200 0.129 0.000 2.370 71 E HA 0.489 4.839 4.350 0.000 0.000 0.259 71 E C -2.208 174.113 176.600 -0.465 0.000 0.947 71 E CA -2.306 54.067 56.400 -0.045 0.000 0.809 71 E CB 1.593 31.271 29.700 -0.037 0.000 1.300 71 E HN -0.152 nan 8.360 nan 0.000 0.419 72 P HA 0.006 nan 4.420 nan 0.000 0.233 72 P C -0.135 176.880 177.300 -0.475 0.000 1.167 72 P CA 0.529 62.991 63.100 -1.064 0.000 0.770 72 P CB 0.323 31.448 31.700 -0.959 0.000 0.837 73 S N 0.064 115.596 115.700 -0.280 0.000 3.024 73 S HA 0.043 4.513 4.470 0.000 0.000 0.316 73 S C 0.384 174.922 174.600 -0.103 0.000 1.197 73 S CA -0.463 57.645 58.200 -0.154 0.000 1.097 73 S CB -1.525 61.616 63.200 -0.098 0.000 1.471 73 S HN 0.113 nan 8.310 nan 0.000 0.543 74 c N 6.755 125.297 118.600 -0.096 0.000 3.057 74 c HA 0.355 4.925 4.570 0.000 0.000 0.563 74 c C 1.654 175.726 174.090 -0.030 0.000 1.129 74 c CA -0.613 55.690 56.329 -0.044 0.000 1.284 74 c CB -1.605 40.888 42.510 -0.028 0.000 1.532 74 c HN 0.772 nan 8.230 nan 0.000 0.631 75 K N 0.365 120.748 120.400 -0.028 0.000 2.078 75 K HA 0.080 4.400 4.320 0.000 0.000 0.203 75 K C 1.455 178.049 176.600 -0.009 0.000 1.043 75 K CA 0.737 57.012 56.287 -0.020 0.000 0.960 75 K CB -0.448 32.038 32.500 -0.022 0.000 0.761 75 K HN 0.358 nan 8.250 nan 0.000 0.448 76 S N 1.566 117.264 115.700 -0.003 0.000 3.613 76 S HA -0.023 4.447 4.470 0.000 0.000 0.220 76 S C 0.827 175.431 174.600 0.006 0.000 1.261 76 S CA 0.180 58.383 58.200 0.004 0.000 1.143 76 S CB -0.999 62.208 63.200 0.011 0.000 1.315 76 S HN 0.400 nan 8.310 nan 0.000 0.450 77 c N -2.997 115.604 118.600 0.001 0.000 3.855 77 c HA 0.626 5.196 4.570 0.000 0.000 0.293 77 c C 1.410 175.500 174.090 -0.001 0.000 2.137 77 c CA -0.409 55.921 56.329 0.002 0.000 1.620 77 c CB -0.709 41.802 42.510 0.001 0.000 3.244 77 c HN 0.602 nan 8.230 nan 0.000 0.501 78 G N 2.076 110.875 108.800 -0.003 0.000 2.148 78 G HA2 -0.080 3.880 3.960 0.000 0.000 0.254 78 G HA3 -0.080 3.880 3.960 0.000 0.000 0.254 78 G C -0.063 174.834 174.900 -0.005 0.000 0.981 78 G CA 0.810 45.907 45.100 -0.003 0.000 0.670 78 G HN 1.772 nan 8.290 nan 0.000 0.528 79 S N -1.211 114.486 115.700 -0.006 0.000 2.542 79 S HA 0.685 5.155 4.470 0.000 0.000 0.293 79 S C -0.079 174.515 174.600 -0.011 0.000 1.089 79 S CA -0.297 57.900 58.200 -0.007 0.000 0.961 79 S CB 2.342 65.540 63.200 -0.004 0.000 1.062 79 S HN -0.085 nan 8.310 nan 0.000 0.483 80 D N 0.698 121.091 120.400 -0.011 0.000 2.339 80 D HA 0.172 4.812 4.640 0.000 0.000 0.217 80 D C -0.501 175.789 176.300 -0.017 0.000 1.050 80 D CA 0.166 54.156 54.000 -0.017 0.000 0.856 80 D CB -0.124 40.667 40.800 -0.015 0.000 0.922 80 D HN 0.514 nan 8.370 nan 0.000 0.518 81 D N 1.494 121.889 120.400 -0.008 0.000 2.423 81 D HA -0.024 4.616 4.640 0.000 0.000 0.238 81 D C 0.595 176.893 176.300 -0.003 0.000 1.142 81 D CA 0.359 54.359 54.000 0.001 0.000 0.884 81 D CB 1.021 41.827 40.800 0.009 0.000 1.199 81 D HN 0.064 nan 8.370 nan 0.000 0.438 82 E N 1.941 122.148 120.200 0.012 0.000 2.331 82 E HA 0.226 4.576 4.350 0.000 0.000 0.272 82 E C -2.239 174.422 176.600 0.102 0.000 1.036 82 E CA -1.652 54.758 56.400 0.016 0.000 0.864 82 E CB 0.860 30.579 29.700 0.032 0.000 1.035 82 E HN 0.103 nan 8.360 nan 0.000 0.408 83 P HA 0.067 nan 4.420 nan 0.000 0.274 83 P C -1.154 176.391 177.300 0.410 0.000 1.260 83 P CA -0.137 63.133 63.100 0.283 0.000 0.793 83 P CB 0.361 32.313 31.700 0.419 0.000 1.048 84 K N 1.323 121.886 120.400 0.272 0.000 2.263 84 K HA 0.209 4.529 4.320 0.000 0.000 0.282 84 K C -0.502 176.138 176.600 0.066 0.000 1.089 84 K CA -0.631 55.764 56.287 0.179 0.000 0.907 84 K CB -0.466 32.071 32.500 0.063 0.000 1.148 84 K HN 0.269 nan 8.250 nan 0.000 0.470 85 F N 5.557 125.340 119.950 -0.278 0.000 2.604 85 F HA -0.099 4.428 4.527 0.000 0.000 0.393 85 F C -0.247 175.253 175.800 -0.499 0.000 1.043 85 F CA 0.642 58.060 58.000 -0.971 0.000 1.227 85 F CB 0.354 38.654 39.000 -1.167 0.000 1.016 85 F HN 0.556 nan 8.300 nan 0.000 0.556 86 L N 4.902 125.373 121.223 -1.252 0.000 3.073 86 L HA 0.420 4.760 4.340 0.000 0.000 0.194 86 L C 0.566 176.811 176.870 -1.042 0.000 1.355 86 L CA -0.893 53.447 54.840 -0.834 0.000 2.306 86 L CB 0.044 41.866 42.059 -0.395 0.000 2.239 86 L HN 0.389 nan 8.230 nan 0.000 0.978 87 R N 0.181 120.277 120.500 -0.672 0.000 2.856 87 R HA 0.450 4.790 4.340 0.000 0.000 0.258 87 R C -0.446 175.629 176.300 -0.374 0.000 1.066 87 R CA -0.862 54.964 56.100 -0.456 0.000 1.045 87 R CB 1.291 31.437 30.300 -0.257 0.000 1.178 87 R HN 0.094 nan 8.270 nan 0.000 0.499 88 R N 1.987 122.356 120.500 -0.220 0.000 2.983 88 R HA 0.285 4.626 4.340 0.000 0.000 0.300 88 R C -0.421 175.796 176.300 -0.140 0.000 1.367 88 R CA -0.382 55.651 56.100 -0.111 0.000 1.564 88 R CB -0.364 29.918 30.300 -0.029 0.000 1.314 88 R HN 0.611 nan 8.270 nan 0.000 0.622 89 I N 1.895 122.353 120.570 -0.186 0.000 2.775 89 I HA -0.098 4.072 4.170 0.000 0.000 0.290 89 I C 0.973 176.849 176.117 -0.400 0.000 1.203 89 I CA 0.639 61.745 61.300 -0.324 0.000 1.433 89 I CB 0.467 38.215 38.000 -0.420 0.000 1.354 89 I HN 0.289 nan 8.210 nan 0.000 0.579 90 S N 6.038 121.473 115.700 -0.443 0.000 2.509 90 S HA 0.697 5.167 4.470 0.000 0.000 0.297 90 S C -0.857 173.384 174.600 -0.598 0.000 1.118 90 S CA -0.734 57.229 58.200 -0.396 0.000 1.074 90 S CB 1.252 64.409 63.200 -0.072 0.000 1.038 90 S HN 0.356 nan 8.310 nan 0.000 0.498 91 F N 1.780 121.553 119.950 -0.294 0.000 2.482 91 F HA 0.639 5.166 4.527 0.000 0.000 0.331 91 F C 0.012 175.686 175.800 -0.210 0.000 1.115 91 F CA -0.895 56.959 58.000 -0.244 0.000 0.955 91 F CB 1.719 40.526 39.000 -0.322 0.000 1.136 91 F HN 0.610 nan 8.300 nan 0.000 0.452 92 I N 3.744 124.393 120.570 0.133 0.000 2.647 92 I HA 0.474 4.644 4.170 0.000 0.000 0.295 92 I C -1.816 174.390 176.117 0.149 0.000 1.078 92 I CA -0.475 60.928 61.300 0.170 0.000 1.048 92 I CB 1.709 39.844 38.000 0.225 0.000 1.239 92 I HN 0.714 nan 8.210 nan 0.000 0.421 93 D N 5.995 126.494 120.400 0.165 0.000 2.559 93 D HA 0.618 5.258 4.640 0.000 0.000 0.250 93 D C -1.148 175.200 176.300 0.080 0.000 1.135 93 D CA -0.706 53.363 54.000 0.116 0.000 0.955 93 D CB 1.839 42.707 40.800 0.113 0.000 1.442 93 D HN 0.552 nan 8.370 nan 0.000 0.471 94 A N 0.489 123.268 122.820 -0.067 0.000 2.273 94 A HA 0.571 4.891 4.320 0.000 0.000 0.320 94 A C -2.031 175.363 177.584 -0.316 0.000 1.358 94 A CA -1.309 50.483 52.037 -0.409 0.000 0.910 94 A CB 0.608 19.355 19.000 -0.421 0.000 1.159 94 A HN 0.455 nan 8.150 nan 0.000 0.526 95 P HA 0.170 nan 4.420 nan 0.000 0.259 95 P C 0.642 177.882 177.300 -0.101 0.000 1.307 95 P CA 1.327 64.374 63.100 -0.088 0.000 0.768 95 P CB 0.175 31.891 31.700 0.026 0.000 1.199 96 G N 0.737 109.419 108.800 -0.197 0.000 2.565 96 G HA2 -0.090 3.870 3.960 0.000 0.000 0.156 96 G HA3 -0.090 3.870 3.960 0.000 0.000 0.156 96 G C 0.160 175.063 174.900 0.004 0.000 1.074 96 G CA -0.163 44.892 45.100 -0.076 0.000 0.804 96 G HN 0.573 nan 8.290 nan 0.000 0.496 97 H N -2.058 117.052 119.070 0.068 0.000 3.770 97 H HA 0.233 4.789 4.556 -0.000 0.000 0.264 97 H C 1.246 176.619 175.328 0.076 0.000 1.164 97 H CA 0.642 56.728 56.048 0.063 0.000 1.158 97 H CB 0.172 29.967 29.762 0.054 0.000 1.653 97 H HN 0.268 nan 8.280 nan 0.000 0.795 98 E N 3.254 123.517 120.200 0.105 0.000 2.021 98 E HA -0.101 4.249 4.350 0.000 0.000 0.200 98 E C 0.977 177.678 176.600 0.169 0.000 1.015 98 E CA 2.570 59.078 56.400 0.180 0.000 0.824 98 E CB 0.059 29.875 29.700 0.192 0.000 0.762 98 E HN 0.408 nan 8.360 nan 0.000 0.454 99 V N -4.357 115.633 119.914 0.126 0.000 3.181 99 V HA 0.501 4.621 4.120 0.000 0.000 0.308 99 V C 0.590 176.716 176.094 0.052 0.000 1.214 99 V CA -0.457 61.887 62.300 0.073 0.000 1.053 99 V CB 1.497 33.332 31.823 0.020 0.000 1.069 99 V HN 0.368 nan 8.190 nan 0.000 0.441 100 L N -1.029 120.225 121.223 0.052 0.000 4.235 100 L HA -0.171 4.169 4.340 0.000 0.000 0.385 100 L C -0.069 176.842 176.870 0.069 0.000 0.733 100 L CA 2.881 57.751 54.840 0.050 0.000 2.629 100 L CB -1.048 41.024 42.059 0.022 0.000 1.001 100 L HN 0.874 nan 8.230 nan 0.000 0.662 101 M N -1.029 118.619 119.600 0.081 0.000 2.324 101 M HA 0.620 5.100 4.480 0.000 0.000 0.288 101 M C 0.460 176.824 176.300 0.106 0.000 1.097 101 M CA -0.069 55.284 55.300 0.089 0.000 0.928 101 M CB 2.197 34.843 32.600 0.076 0.000 1.648 101 M HN 0.554 nan 8.290 nan 0.000 0.460 102 A N 1.429 124.306 122.820 0.094 0.000 2.108 102 A HA -0.114 4.206 4.320 0.000 0.000 0.270 102 A C 0.067 177.690 177.584 0.066 0.000 1.390 102 A CA 1.052 53.133 52.037 0.074 0.000 0.729 102 A CB -1.752 17.293 19.000 0.075 0.000 1.185 102 A HN 0.880 nan 8.150 nan 0.000 0.318 103 T N 1.471 116.055 114.554 0.051 0.000 2.749 103 T HA 0.553 4.903 4.350 0.000 0.000 0.295 103 T C 1.056 175.746 174.700 -0.017 0.000 0.936 103 T CA 0.372 62.492 62.100 0.033 0.000 1.060 103 T CB 0.036 68.927 68.868 0.037 0.000 0.904 103 T HN 1.268 nan 8.240 nan 0.000 0.500 104 M N 4.892 124.480 119.600 -0.020 0.000 2.260 104 M HA 0.451 4.931 4.480 0.000 0.000 0.295 104 M C 1.078 177.355 176.300 -0.038 0.000 1.042 104 M CA 0.134 55.403 55.300 -0.052 0.000 1.116 104 M CB -0.498 32.052 32.600 -0.083 0.000 1.796 104 M HN 0.476 nan 8.290 nan 0.000 0.617 105 L N 0.052 121.270 121.223 -0.008 0.000 5.051 105 L HA -0.351 3.989 4.340 0.000 0.000 0.432 105 L C 1.332 178.202 176.870 0.001 0.000 1.055 105 L CA 1.330 56.172 54.840 0.002 0.000 1.095 105 L CB -2.069 39.985 42.059 -0.009 0.000 1.957 105 L HN 0.489 nan 8.230 nan 0.000 0.727 106 S N -0.465 115.223 115.700 -0.019 0.000 2.444 106 S HA -0.182 4.288 4.470 0.000 0.000 0.225 106 S C 1.696 176.296 174.600 -0.000 0.000 1.042 106 S CA 1.951 60.136 58.200 -0.026 0.000 1.132 106 S CB -0.961 62.204 63.200 -0.059 0.000 1.099 106 S HN 0.826 nan 8.310 nan 0.000 0.417 107 G N 0.837 109.650 108.800 0.021 0.000 2.479 107 G HA2 -0.022 3.938 3.960 0.000 0.000 0.220 107 G HA3 -0.022 3.938 3.960 0.000 0.000 0.220 107 G C 1.422 176.353 174.900 0.052 0.000 1.115 107 G CA 0.992 46.125 45.100 0.054 0.000 0.757 107 G HN 0.592 nan 8.290 nan 0.000 0.560 108 A N 0.876 123.724 122.820 0.046 0.000 1.969 108 A HA 0.355 4.675 4.320 0.000 0.000 0.218 108 A C 2.657 180.247 177.584 0.011 0.000 1.169 108 A CA 1.907 53.963 52.037 0.031 0.000 0.635 108 A CB -0.425 18.590 19.000 0.026 0.000 0.810 108 A HN 0.705 nan 8.150 nan 0.000 0.445 109 A N -1.234 121.595 122.820 0.016 0.000 2.169 109 A HA 0.284 4.604 4.320 0.000 0.000 0.212 109 A C 1.712 179.308 177.584 0.021 0.000 1.153 109 A CA 0.835 52.885 52.037 0.022 0.000 0.756 109 A CB -0.257 18.770 19.000 0.045 0.000 0.813 109 A HN 0.351 nan 8.150 nan 0.000 0.471 110 L N -1.328 119.906 121.223 0.018 0.000 2.270 110 L HA 0.181 4.521 4.340 0.000 0.000 0.210 110 L C 0.839 177.715 176.870 0.009 0.000 1.104 110 L CA 0.607 55.456 54.840 0.015 0.000 0.804 110 L CB -0.858 41.214 42.059 0.021 0.000 0.937 110 L HN 0.269 nan 8.230 nan 0.000 0.450 111 M N 0.846 120.451 119.600 0.009 0.000 2.501 111 M HA -0.093 4.387 4.480 0.000 0.000 0.363 111 M C 0.718 177.010 176.300 -0.012 0.000 1.708 111 M CA 0.509 55.809 55.300 0.001 0.000 1.078 111 M CB -0.152 32.448 32.600 -0.001 0.000 2.107 111 M HN 0.029 nan 8.290 nan 0.000 0.466 112 D N 2.129 122.518 120.400 -0.019 0.000 2.339 112 D HA 0.297 4.937 4.640 0.000 0.000 0.217 112 D C 0.832 177.123 176.300 -0.014 0.000 1.050 112 D CA 0.474 54.461 54.000 -0.022 0.000 0.856 112 D CB 0.385 41.164 40.800 -0.036 0.000 0.922 112 D HN 0.731 nan 8.370 nan 0.000 0.518 113 G N -0.628 108.168 108.800 -0.007 0.000 2.322 113 G HA2 0.568 4.528 3.960 0.000 0.000 0.295 113 G HA3 0.568 4.528 3.960 0.000 0.000 0.295 113 G C -1.892 173.024 174.900 0.026 0.000 1.369 113 G CA -0.121 44.987 45.100 0.014 0.000 0.821 113 G HN 0.192 nan 8.290 nan 0.000 0.536 114 A N -0.753 122.096 122.820 0.050 0.000 2.594 114 A HA 0.801 5.121 4.320 0.000 0.000 0.295 114 A C -1.333 176.297 177.584 0.077 0.000 1.071 114 A CA -0.567 51.509 52.037 0.063 0.000 0.685 114 A CB 1.245 20.279 19.000 0.057 0.000 1.285 114 A HN 1.061 nan 8.150 nan 0.000 0.405 115 I N 1.827 122.444 120.570 0.078 0.000 2.382 115 I HA 0.293 4.463 4.170 0.000 0.000 0.285 115 I C -0.881 175.264 176.117 0.047 0.000 1.007 115 I CA -0.634 60.704 61.300 0.064 0.000 1.142 115 I CB 1.642 39.681 38.000 0.066 0.000 1.289 115 I HN 0.526 nan 8.210 nan 0.000 0.453 116 L N 8.627 129.887 121.223 0.061 0.000 2.282 116 L HA 0.362 4.702 4.340 0.000 0.000 0.287 116 L C -0.318 176.570 176.870 0.030 0.000 1.075 116 L CA -0.031 54.844 54.840 0.059 0.000 0.839 116 L CB 1.118 43.262 42.059 0.142 0.000 1.219 116 L HN 0.438 nan 8.230 nan 0.000 0.434 117 V N 6.747 126.662 119.914 0.002 0.000 2.465 117 V HA 0.570 4.690 4.120 0.000 0.000 0.279 117 V C -0.804 175.306 176.094 0.026 0.000 1.045 117 V CA -0.184 62.119 62.300 0.004 0.000 0.938 117 V CB 1.702 33.520 31.823 -0.008 0.000 0.986 117 V HN 0.584 nan 8.190 nan 0.000 0.467 118 V N 7.715 127.652 119.914 0.039 0.000 2.524 118 V HA 0.804 4.924 4.120 0.000 0.000 0.297 118 V C 0.369 176.502 176.094 0.064 0.000 1.035 118 V CA -0.136 62.210 62.300 0.076 0.000 0.867 118 V CB 1.420 33.320 31.823 0.128 0.000 1.004 118 V HN 1.464 nan 8.190 nan 0.000 0.426 119 A N 5.117 127.986 122.820 0.082 0.000 2.565 119 A HA 0.532 4.852 4.320 0.000 0.000 0.237 119 A C 1.450 179.072 177.584 0.064 0.000 1.053 119 A CA 0.688 52.772 52.037 0.077 0.000 0.755 119 A CB 0.646 19.709 19.000 0.105 0.000 0.980 119 A HN 2.003 nan 8.150 nan 0.000 0.506 120 A N 2.187 125.034 122.820 0.045 0.000 2.123 120 A HA -0.021 4.299 4.320 0.000 0.000 0.214 120 A C 1.529 179.137 177.584 0.040 0.000 1.152 120 A CA 1.054 53.111 52.037 0.033 0.000 0.728 120 A CB -0.466 18.546 19.000 0.021 0.000 0.814 120 A HN 0.996 nan 8.150 nan 0.000 0.464 121 N N 0.333 119.061 118.700 0.047 0.000 2.461 121 N HA -0.027 4.713 4.740 0.000 0.000 0.188 121 N C -0.415 175.126 175.510 0.051 0.000 1.134 121 N CA 0.309 53.386 53.050 0.045 0.000 0.878 121 N CB -0.027 38.487 38.487 0.045 0.000 0.972 121 N HN 0.287 nan 8.380 nan 0.000 0.456 122 E N 1.311 121.548 120.200 0.061 0.000 2.166 122 E HA 0.358 4.708 4.350 0.000 0.000 0.275 122 E C -2.514 174.120 176.600 0.057 0.000 0.941 122 E CA -2.273 54.161 56.400 0.057 0.000 0.784 122 E CB 1.392 31.135 29.700 0.071 0.000 1.115 122 E HN 0.135 nan 8.360 nan 0.000 0.399 123 P HA 0.010 nan 4.420 nan 0.000 0.263 123 P C -0.665 176.658 177.300 0.039 0.000 1.195 123 P CA 0.288 63.410 63.100 0.037 0.000 0.762 123 P CB -0.020 31.681 31.700 0.002 0.000 0.799 124 F N 6.355 126.258 119.950 -0.078 0.000 2.397 124 F HA 0.557 5.085 4.527 0.001 0.000 0.331 124 F C -2.186 173.547 175.800 -0.112 0.000 1.090 124 F CA -2.609 55.316 58.000 -0.125 0.000 1.065 124 F CB 1.083 40.002 39.000 -0.134 0.000 1.184 124 F HN 0.244 nan 8.300 nan 0.000 0.499 125 P HA 0.204 nan 4.420 nan 0.000 0.284 125 P C -1.644 175.212 177.300 -0.740 0.000 1.253 125 P CA -0.486 61.590 63.100 -1.706 0.000 0.800 125 P CB 1.027 31.708 31.700 -1.698 0.000 0.961 126 Q N 4.353 123.793 119.800 -0.599 0.000 2.327 126 Q HA 0.139 4.479 4.340 0.000 0.000 0.254 126 Q C -1.501 174.281 176.000 -0.363 0.000 0.952 126 Q CA -1.596 53.965 55.803 -0.403 0.000 0.884 126 Q CB 0.190 28.711 28.738 -0.361 0.000 1.224 126 Q HN 0.260 nan 8.270 nan 0.000 0.422 127 P HA -0.324 nan 4.420 nan 0.000 0.213 127 P C 0.680 177.908 177.300 -0.122 0.000 1.176 127 P CA 1.690 64.679 63.100 -0.185 0.000 0.919 127 P CB 0.130 31.741 31.700 -0.149 0.000 0.791 128 Q N -0.830 118.925 119.800 -0.075 0.000 2.170 128 Q HA -0.116 4.224 4.340 0.000 0.000 0.203 128 Q C 2.037 178.076 176.000 0.065 0.000 0.976 128 Q CA 1.900 57.743 55.803 0.067 0.000 0.858 128 Q CB -0.531 28.474 28.738 0.445 0.000 0.907 128 Q HN 0.134 nan 8.270 nan 0.000 0.433 129 T N 1.038 115.667 114.554 0.125 0.000 2.821 129 T HA -0.149 4.201 4.350 0.000 0.000 0.267 129 T C 1.632 176.385 174.700 0.088 0.000 1.046 129 T CA 1.516 63.746 62.100 0.217 0.000 1.139 129 T CB -0.159 68.745 68.868 0.061 0.000 0.871 129 T HN 0.532 nan 8.240 nan 0.000 0.454 130 R N 1.838 122.284 120.500 -0.090 0.000 2.148 130 R HA -0.059 4.281 4.340 0.000 0.000 0.227 130 R C 2.147 178.584 176.300 0.228 0.000 1.103 130 R CA 1.726 57.821 56.100 -0.009 0.000 0.983 130 R CB -0.449 29.821 30.300 -0.049 0.000 0.874 130 R HN 0.577 nan 8.270 nan 0.000 0.451 131 E N 0.077 120.338 120.200 0.102 0.000 2.299 131 E HA -0.139 4.211 4.350 0.000 0.000 0.193 131 E C 1.316 177.967 176.600 0.085 0.000 0.998 131 E CA 0.412 56.861 56.400 0.082 0.000 0.851 131 E CB -0.184 29.501 29.700 -0.025 0.000 0.795 131 E HN 0.456 nan 8.360 nan 0.000 0.492 132 H N 0.213 119.387 119.070 0.173 0.000 2.326 132 H HA -0.098 4.459 4.556 0.000 0.000 0.301 132 H C 1.743 177.219 175.328 0.246 0.000 1.081 132 H CA 1.531 57.682 56.048 0.171 0.000 1.334 132 H CB -0.479 29.372 29.762 0.149 0.000 1.385 132 H HN 0.314 nan 8.280 nan 0.000 0.504 133 F N 1.302 121.443 119.950 0.318 0.000 2.250 133 F HA -0.192 4.335 4.527 -0.000 0.000 0.301 133 F C 2.190 178.303 175.800 0.521 0.000 1.077 133 F CA 0.596 58.834 58.000 0.397 0.000 1.348 133 F CB -0.160 39.077 39.000 0.396 0.000 1.040 133 F HN -0.150 nan 8.300 nan 0.000 0.509 134 V N 0.374 120.524 119.914 0.395 0.000 2.307 134 V HA -0.294 3.826 4.120 0.000 0.000 0.245 134 V C 2.727 178.857 176.094 0.060 0.000 1.045 134 V CA 1.805 64.275 62.300 0.282 0.000 1.024 134 V CB -1.433 30.531 31.823 0.234 0.000 0.651 134 V HN 0.453 nan 8.190 nan 0.000 0.449 135 A N -0.338 122.516 122.820 0.056 0.000 2.019 135 A HA -0.120 4.200 4.320 0.000 0.000 0.219 135 A C 2.008 179.506 177.584 -0.145 0.000 1.164 135 A CA 1.422 53.444 52.037 -0.025 0.000 0.644 135 A CB -0.476 18.553 19.000 0.048 0.000 0.805 135 A HN 0.426 nan 8.150 nan 0.000 0.449 136 L N -0.581 120.568 121.223 -0.125 0.000 2.275 136 L HA -0.020 4.321 4.340 0.000 0.000 0.215 136 L C 2.444 178.911 176.870 -0.672 0.000 1.119 136 L CA 1.636 56.342 54.840 -0.224 0.000 0.790 136 L CB -1.010 41.040 42.059 -0.016 0.000 0.919 136 L HN 0.408 nan 8.230 nan 0.000 0.443 137 G N -1.737 106.407 108.800 -1.093 0.000 2.656 137 G HA2 0.047 4.007 3.960 0.000 0.000 0.211 137 G HA3 0.047 4.007 3.960 0.000 0.000 0.211 137 G C 1.638 175.879 174.900 -1.098 0.000 1.137 137 G CA 0.003 43.931 45.100 -1.954 0.000 0.802 137 G HN 0.266 nan 8.290 nan 0.000 0.527 138 I N 0.868 121.043 120.570 -0.657 0.000 2.162 138 I HA -0.010 4.160 4.170 0.000 0.000 0.238 138 I C 2.294 178.094 176.117 -0.528 0.000 1.076 138 I CA 1.000 62.014 61.300 -0.476 0.000 1.353 138 I CB -0.132 37.779 38.000 -0.148 0.000 1.063 138 I HN 0.056 nan 8.210 nan 0.000 0.408 139 I N 1.147 121.501 120.570 -0.360 0.000 3.176 139 I HA 0.004 4.174 4.170 0.000 0.000 0.275 139 I C 1.073 176.964 176.117 -0.376 0.000 1.298 139 I CA 0.344 61.479 61.300 -0.274 0.000 1.445 139 I CB -1.031 36.882 38.000 -0.146 0.000 1.075 139 I HN 0.431 nan 8.210 nan 0.000 0.482 140 G N 2.723 111.180 108.800 -0.572 0.000 2.363 140 G HA2 -0.241 3.719 3.960 0.000 0.000 0.286 140 G HA3 -0.241 3.719 3.960 0.000 0.000 0.286 140 G C -0.011 174.675 174.900 -0.357 0.000 0.975 140 G CA 0.324 45.067 45.100 -0.595 0.000 1.309 140 G HN 0.280 nan 8.290 nan 0.000 0.491 141 V N 1.792 121.529 119.914 -0.295 0.000 2.405 141 V HA 0.439 4.559 4.120 0.000 0.000 0.264 141 V C 1.034 177.060 176.094 -0.114 0.000 1.048 141 V CA -0.528 61.679 62.300 -0.155 0.000 0.966 141 V CB 0.834 32.602 31.823 -0.091 0.000 1.015 141 V HN 0.528 nan 8.190 nan 0.000 0.477 142 K N 6.923 127.277 120.400 -0.077 0.000 2.402 142 K HA 0.149 4.469 4.320 0.000 0.000 0.285 142 K C -0.321 176.289 176.600 0.016 0.000 1.054 142 K CA 0.142 56.410 56.287 -0.032 0.000 1.001 142 K CB -0.095 32.394 32.500 -0.019 0.000 0.946 142 K HN 0.964 nan 8.250 nan 0.000 0.473 143 N N 2.248 120.982 118.700 0.056 0.000 3.118 143 N HA -0.184 4.556 4.740 0.000 0.000 0.273 143 N C -1.045 174.522 175.510 0.095 0.000 1.781 143 N CA 0.852 53.962 53.050 0.101 0.000 1.752 143 N CB -1.039 37.506 38.487 0.097 0.000 0.755 143 N HN 0.667 nan 8.380 nan 0.000 0.493 144 L N 0.201 121.493 121.223 0.115 0.000 2.303 144 L HA 0.914 5.254 4.340 0.000 0.000 0.256 144 L C -0.772 176.128 176.870 0.050 0.000 1.034 144 L CA -1.038 53.862 54.840 0.100 0.000 0.832 144 L CB 2.692 44.839 42.059 0.147 0.000 1.403 144 L HN 0.553 nan 8.230 nan 0.000 0.419 145 I N 1.766 122.355 120.570 0.031 0.000 2.644 145 I HA 0.420 4.590 4.170 0.000 0.000 0.291 145 I C -1.603 174.507 176.117 -0.012 0.000 1.180 145 I CA -0.754 60.518 61.300 -0.046 0.000 1.040 145 I CB 2.172 40.128 38.000 -0.073 0.000 1.255 145 I HN 0.531 nan 8.210 nan 0.000 0.422 146 I N 8.303 128.846 120.570 -0.045 0.000 2.297 146 I HA 0.226 4.396 4.170 0.000 0.000 0.291 146 I C 0.252 176.337 176.117 -0.053 0.000 1.033 146 I CA -0.690 60.588 61.300 -0.038 0.000 1.253 146 I CB 0.971 38.921 38.000 -0.084 0.000 1.396 146 I HN 0.366 nan 8.210 nan 0.000 0.476 147 V N 4.077 123.975 119.914 -0.028 0.000 2.318 147 V HA 0.387 4.507 4.120 0.000 0.000 0.271 147 V C 0.328 176.410 176.094 -0.020 0.000 1.030 147 V CA -0.842 61.444 62.300 -0.023 0.000 0.844 147 V CB 0.894 32.707 31.823 -0.015 0.000 1.015 147 V HN 0.709 nan 8.190 nan 0.000 0.460 148 Q N 3.941 123.727 119.800 -0.023 0.000 2.283 148 Q HA 0.119 4.459 4.340 0.000 0.000 0.269 148 Q C 0.018 176.019 176.000 0.003 0.000 1.187 148 Q CA 0.297 56.091 55.803 -0.015 0.000 0.922 148 Q CB 0.204 28.937 28.738 -0.008 0.000 1.323 148 Q HN 0.867 nan 8.270 nan 0.000 0.432 149 N N 1.808 120.515 118.700 0.013 0.000 2.413 149 N HA 0.081 4.821 4.740 0.000 0.000 0.266 149 N C -0.207 175.320 175.510 0.028 0.000 1.238 149 N CA -0.128 52.934 53.050 0.021 0.000 0.972 149 N CB 0.611 39.117 38.487 0.032 0.000 1.210 149 N HN 0.317 nan 8.380 nan 0.000 0.547 150 K N -0.598 119.818 120.400 0.026 0.000 3.274 150 K HA -0.133 4.187 4.320 0.000 0.000 0.300 150 K C 0.935 177.554 176.600 0.033 0.000 1.230 150 K CA 0.494 56.798 56.287 0.029 0.000 0.884 150 K CB -2.366 30.157 32.500 0.038 0.000 1.242 150 K HN 0.351 nan 8.250 nan 0.000 0.467 151 V N 1.227 121.159 119.914 0.030 0.000 2.568 151 V HA -0.283 3.837 4.120 0.000 0.000 0.253 151 V C 2.151 178.264 176.094 0.030 0.000 1.072 151 V CA 2.556 64.871 62.300 0.025 0.000 1.084 151 V CB -0.512 31.323 31.823 0.019 0.000 0.676 151 V HN 0.476 nan 8.190 nan 0.000 0.469 152 D N -0.315 120.115 120.400 0.051 0.000 2.269 152 D HA -0.117 4.523 4.640 0.000 0.000 0.208 152 D C 1.810 178.137 176.300 0.045 0.000 0.963 152 D CA 0.841 54.877 54.000 0.059 0.000 0.864 152 D CB -0.571 40.308 40.800 0.132 0.000 0.936 152 D HN 0.315 nan 8.370 nan 0.000 0.505 153 V N 0.358 120.299 119.914 0.044 0.000 2.407 153 V HA -0.081 4.039 4.120 0.000 0.000 0.248 153 V C 1.327 177.434 176.094 0.021 0.000 1.055 153 V CA 1.355 63.675 62.300 0.033 0.000 1.049 153 V CB -0.528 31.313 31.823 0.031 0.000 0.662 153 V HN 0.379 nan 8.190 nan 0.000 0.455 154 V N -2.668 117.257 119.914 0.019 0.000 3.001 154 V HA 0.755 4.875 4.120 0.000 0.000 0.314 154 V C 0.039 176.137 176.094 0.006 0.000 1.099 154 V CA -0.696 61.612 62.300 0.012 0.000 0.989 154 V CB 1.614 33.445 31.823 0.014 0.000 1.040 154 V HN 0.264 nan 8.190 nan 0.000 0.434 155 S N 1.380 117.081 115.700 0.002 0.000 2.576 155 S HA 0.115 4.585 4.470 0.000 0.000 0.272 155 S C 1.067 175.662 174.600 -0.008 0.000 1.352 155 S CA 0.323 58.520 58.200 -0.004 0.000 1.021 155 S CB 0.399 63.596 63.200 -0.005 0.000 0.887 155 S HN 1.177 nan 8.310 nan 0.000 0.542 156 K N 1.052 121.443 120.400 -0.015 0.000 2.097 156 K HA -0.189 4.131 4.320 0.000 0.000 0.206 156 K C 1.564 178.147 176.600 -0.028 0.000 1.049 156 K CA 1.760 58.032 56.287 -0.025 0.000 0.933 156 K CB -0.412 32.068 32.500 -0.034 0.000 0.717 156 K HN 0.765 nan 8.250 nan 0.000 0.442 157 E N 1.041 121.228 120.200 -0.022 0.000 2.110 157 E HA -0.214 4.136 4.350 0.000 0.000 0.193 157 E C 2.084 178.678 176.600 -0.009 0.000 0.988 157 E CA 1.395 57.784 56.400 -0.019 0.000 0.804 157 E CB -0.019 29.673 29.700 -0.014 0.000 0.745 157 E HN 0.539 nan 8.360 nan 0.000 0.458 158 E N 0.482 120.680 120.200 -0.003 0.000 2.285 158 E HA -0.058 4.292 4.350 0.000 0.000 0.194 158 E C 1.766 178.370 176.600 0.007 0.000 0.997 158 E CA 0.541 56.944 56.400 0.005 0.000 0.845 158 E CB 0.057 29.762 29.700 0.008 0.000 0.782 158 E HN 0.190 nan 8.360 nan 0.000 0.491 159 A N 0.438 123.258 122.820 0.000 0.000 2.209 159 A HA -0.006 4.314 4.320 0.000 0.000 0.212 159 A C 1.778 179.368 177.584 0.010 0.000 1.158 159 A CA 0.519 52.557 52.037 0.002 0.000 0.742 159 A CB -0.127 18.868 19.000 -0.007 0.000 0.790 159 A HN 0.290 nan 8.150 nan 0.000 0.472 160 L N -2.176 119.048 121.223 0.003 0.000 2.575 160 L HA 0.084 4.424 4.340 0.000 0.000 0.228 160 L C 2.481 179.384 176.870 0.054 0.000 1.075 160 L CA 0.760 55.611 54.840 0.019 0.000 0.867 160 L CB -0.076 41.955 42.059 -0.047 0.000 1.097 160 L HN 0.382 nan 8.230 nan 0.000 0.485 161 S N -0.151 115.566 115.700 0.029 0.000 2.399 161 S HA -0.200 4.270 4.470 0.000 0.000 0.231 161 S C 1.887 176.504 174.600 0.028 0.000 1.022 161 S CA 1.446 59.664 58.200 0.030 0.000 0.983 161 S CB 0.068 63.282 63.200 0.024 0.000 0.803 161 S HN 0.404 nan 8.310 nan 0.000 0.480 162 Q N -1.117 118.691 119.800 0.013 0.000 2.062 162 Q HA -0.073 4.267 4.340 0.000 0.000 0.196 162 Q C 1.818 177.745 176.000 -0.122 0.000 0.967 162 Q CA 1.334 57.103 55.803 -0.057 0.000 0.832 162 Q CB -0.328 28.365 28.738 -0.076 0.000 0.899 162 Q HN 0.718 nan 8.270 nan 0.000 0.442 163 Y N 1.739 121.941 120.300 -0.162 0.000 2.102 163 Y HA -0.352 4.198 4.550 0.000 0.000 0.280 163 Y C 2.284 178.099 175.900 -0.141 0.000 1.178 163 Y CA 2.044 60.047 58.100 -0.163 0.000 1.146 163 Y CB -0.006 38.391 38.460 -0.104 0.000 0.968 163 Y HN 0.035 nan 8.280 nan 0.000 0.504 164 R N -0.352 120.190 120.500 0.070 0.000 2.097 164 R HA -0.276 4.064 4.340 0.000 0.000 0.236 164 R C 2.269 178.545 176.300 -0.040 0.000 1.135 164 R CA 2.259 58.373 56.100 0.023 0.000 0.934 164 R CB -0.678 29.649 30.300 0.045 0.000 0.846 164 R HN 0.484 nan 8.270 nan 0.000 0.431 165 Q N 0.237 120.020 119.800 -0.028 0.000 2.181 165 Q HA -0.138 4.203 4.340 0.000 0.000 0.205 165 Q C 2.169 178.178 176.000 0.014 0.000 0.980 165 Q CA 1.325 57.171 55.803 0.072 0.000 0.862 165 Q CB -0.119 28.747 28.738 0.213 0.000 0.905 165 Q HN 0.451 nan 8.270 nan 0.000 0.429 166 I N 0.150 120.464 120.570 -0.427 0.000 2.193 166 I HA -0.225 3.946 4.170 0.000 0.000 0.240 166 I C 2.075 178.048 176.117 -0.240 0.000 1.084 166 I CA 0.815 61.773 61.300 -0.570 0.000 1.365 166 I CB -0.216 37.300 38.000 -0.807 0.000 1.064 166 I HN 0.004 nan 8.210 nan 0.000 0.410 167 K N 0.800 121.019 120.400 -0.303 0.000 2.113 167 K HA -0.249 4.071 4.320 0.000 0.000 0.208 167 K C 2.095 178.641 176.600 -0.092 0.000 1.047 167 K CA 1.443 57.607 56.287 -0.205 0.000 0.928 167 K CB -0.364 32.019 32.500 -0.194 0.000 0.716 167 K HN 0.155 nan 8.250 nan 0.000 0.446 168 Q N -0.992 118.788 119.800 -0.034 0.000 2.119 168 Q HA -0.035 4.306 4.340 0.000 0.000 0.201 168 Q C 1.723 177.743 176.000 0.034 0.000 0.972 168 Q CA 1.366 57.176 55.803 0.012 0.000 0.847 168 Q CB -0.254 28.515 28.738 0.051 0.000 0.903 168 Q HN 0.366 nan 8.270 nan 0.000 0.433 169 F N -0.015 119.907 119.950 -0.046 0.000 2.456 169 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 169 F C 0.909 176.566 175.800 -0.239 0.000 1.104 169 F CA 1.363 59.314 58.000 -0.082 0.000 1.435 169 F CB 0.248 39.311 39.000 0.104 0.000 1.078 169 F HN 0.075 nan 8.300 nan 0.000 0.546 170 T N -1.688 112.786 114.554 -0.133 0.000 3.221 170 T HA 0.189 4.539 4.350 0.000 0.000 0.246 170 T C 1.004 175.596 174.700 -0.180 0.000 0.952 170 T CA -0.425 61.529 62.100 -0.243 0.000 0.994 170 T CB -0.187 68.564 68.868 -0.196 0.000 1.127 170 T HN 0.371 nan 8.240 nan 0.000 0.549 171 K N 1.672 121.964 120.400 -0.179 0.000 1.968 171 K HA 0.091 4.411 4.320 0.000 0.000 0.222 171 K C 1.490 178.032 176.600 -0.097 0.000 1.043 171 K CA 1.213 57.430 56.287 -0.117 0.000 0.991 171 K CB -0.704 31.732 32.500 -0.108 0.000 0.744 171 K HN 0.291 nan 8.250 nan 0.000 0.445 172 G N 1.648 110.388 108.800 -0.100 0.000 4.829 172 G HA2 0.316 4.276 3.960 0.000 0.000 0.320 172 G HA3 0.316 4.276 3.960 0.000 0.000 0.320 172 G C -0.880 173.980 174.900 -0.066 0.000 1.445 172 G CA -0.596 44.467 45.100 -0.061 0.000 1.151 172 G HN 0.327 nan 8.290 nan 0.000 0.572 173 T N -0.506 113.981 114.554 -0.111 0.000 2.889 173 T HA 0.293 4.643 4.350 0.000 0.000 0.278 173 T C 1.207 175.876 174.700 -0.052 0.000 0.995 173 T CA -0.565 61.441 62.100 -0.157 0.000 0.966 173 T CB 1.016 69.658 68.868 -0.377 0.000 1.237 173 T HN 0.535 nan 8.240 nan 0.000 0.591 174 W N 0.489 121.849 121.300 0.100 0.000 2.421 174 W HA 0.356 5.016 4.660 -0.000 0.000 0.270 174 W C 0.555 177.122 176.519 0.080 0.000 1.233 174 W CA 0.324 57.701 57.345 0.053 0.000 1.226 174 W CB -0.434 29.015 29.460 -0.018 0.000 1.121 174 W HN 0.539 nan 8.180 nan 0.000 0.579 175 A N 1.743 124.497 122.820 -0.108 0.000 2.508 175 A HA 0.324 4.644 4.320 0.000 0.000 0.336 175 A C 1.021 178.603 177.584 -0.004 0.000 1.360 175 A CA -0.451 51.623 52.037 0.062 0.000 0.841 175 A CB 0.346 19.439 19.000 0.154 0.000 1.136 175 A HN 0.315 nan 8.150 nan 0.000 0.489 176 E N 1.480 121.696 120.200 0.027 0.000 2.290 176 E HA -0.046 4.304 4.350 0.000 0.000 0.197 176 E C 0.485 177.093 176.600 0.014 0.000 0.948 176 E CA 0.271 56.670 56.400 -0.001 0.000 0.895 176 E CB 0.301 30.008 29.700 0.011 0.000 0.865 176 E HN 0.680 nan 8.360 nan 0.000 0.486 177 N N 1.023 119.758 118.700 0.060 0.000 2.276 177 N HA -0.025 4.715 4.740 0.000 0.000 0.212 177 N C -0.239 175.298 175.510 0.044 0.000 1.127 177 N CA -0.084 53.020 53.050 0.090 0.000 0.834 177 N CB 0.260 38.844 38.487 0.163 0.000 1.014 177 N HN -0.096 nan 8.380 nan 0.000 0.491 178 V N 2.129 122.037 119.914 -0.011 0.000 2.617 178 V HA 0.126 4.246 4.120 0.000 0.000 0.304 178 V C -2.178 173.778 176.094 -0.231 0.000 1.040 178 V CA -1.002 61.244 62.300 -0.090 0.000 1.149 178 V CB 0.423 32.236 31.823 -0.016 0.000 0.914 178 V HN 0.199 nan 8.190 nan 0.000 0.487 179 P HA 0.425 nan 4.420 nan 0.000 0.279 179 P C -0.828 176.337 177.300 -0.225 0.000 1.239 179 P CA -0.047 62.784 63.100 -0.448 0.000 0.789 179 P CB 0.553 31.789 31.700 -0.774 0.000 0.933 180 I N 3.858 124.352 120.570 -0.127 0.000 2.464 180 I HA 0.289 4.459 4.170 0.000 0.000 0.277 180 I C -0.357 175.772 176.117 0.019 0.000 1.040 180 I CA -0.570 60.684 61.300 -0.076 0.000 1.153 180 I CB 0.820 38.734 38.000 -0.143 0.000 1.274 180 I HN 0.060 nan 8.210 nan 0.000 0.469 181 I N 7.865 128.425 120.570 -0.016 0.000 2.297 181 I HA 0.321 4.491 4.170 0.000 0.000 0.291 181 I C -2.281 173.840 176.117 0.007 0.000 1.033 181 I CA -2.793 58.508 61.300 0.002 0.000 1.253 181 I CB 0.837 38.828 38.000 -0.014 0.000 1.396 181 I HN 0.141 nan 8.210 nan 0.000 0.476 182 P HA 0.177 nan 4.420 nan 0.000 0.270 182 P C -0.323 176.982 177.300 0.008 0.000 1.242 182 P CA 0.262 63.369 63.100 0.011 0.000 0.768 182 P CB 1.041 32.744 31.700 0.004 0.000 0.820 183 V N 3.086 123.005 119.914 0.008 0.000 3.114 183 V HA 0.615 4.735 4.120 0.000 0.000 0.308 183 V C -0.845 175.258 176.094 0.016 0.000 1.168 183 V CA -0.640 61.665 62.300 0.009 0.000 1.015 183 V CB 2.728 34.550 31.823 -0.002 0.000 1.050 183 V HN 0.549 nan 8.190 nan 0.000 0.433 184 S N 3.477 119.191 115.700 0.023 0.000 2.509 184 S HA 0.836 5.306 4.470 0.000 0.000 0.297 184 S C 0.475 175.069 174.600 -0.010 0.000 1.118 184 S CA 0.082 58.303 58.200 0.035 0.000 1.074 184 S CB 1.772 65.029 63.200 0.095 0.000 1.038 184 S HN 1.442 nan 8.310 nan 0.000 0.498 185 A N 2.580 125.366 122.820 -0.057 0.000 2.099 185 A HA 0.269 4.589 4.320 0.000 0.000 0.206 185 A C 1.702 179.165 177.584 -0.202 0.000 1.464 185 A CA 0.388 52.361 52.037 -0.107 0.000 0.603 185 A CB -1.309 17.624 19.000 -0.112 0.000 1.056 185 A HN 0.872 nan 8.150 nan 0.000 0.492 186 L N 0.111 121.090 121.223 -0.408 0.000 2.642 186 L HA -0.043 4.297 4.340 0.000 0.000 0.236 186 L C 0.133 176.705 176.870 -0.497 0.000 1.169 186 L CA 0.311 54.869 54.840 -0.470 0.000 0.851 186 L CB -0.917 40.825 42.059 -0.530 0.000 0.968 186 L HN 0.535 nan 8.230 nan 0.000 0.453 187 H N -1.865 117.196 119.070 -0.014 0.000 2.855 187 H HA 0.403 4.959 4.556 0.000 0.000 0.363 187 H C -0.361 174.964 175.328 -0.005 0.000 1.185 187 H CA -1.196 54.846 56.048 -0.010 0.000 1.174 187 H CB 0.955 30.710 29.762 -0.012 0.000 1.857 187 H HN -0.264 nan 8.280 nan 0.000 0.565 188 K N 1.951 122.428 120.400 0.128 0.000 2.385 188 K HA 0.360 4.680 4.320 0.000 0.000 0.229 188 K C -0.865 175.769 176.600 0.057 0.000 1.089 188 K CA 0.009 56.335 56.287 0.065 0.000 1.060 188 K CB 0.014 32.543 32.500 0.049 0.000 1.698 188 K HN 0.496 nan 8.250 nan 0.000 0.469 189 I N 1.531 122.134 120.570 0.055 0.000 2.382 189 I HA 0.148 4.318 4.170 0.000 0.000 0.286 189 I C 0.855 176.990 176.117 0.029 0.000 1.002 189 I CA -0.268 61.057 61.300 0.041 0.000 1.135 189 I CB 0.805 38.831 38.000 0.044 0.000 1.288 189 I HN 0.643 nan 8.210 nan 0.000 0.448 190 N N 3.926 122.641 118.700 0.026 0.000 2.800 190 N HA -0.197 4.543 4.740 0.000 0.000 0.250 190 N C 1.047 176.568 175.510 0.018 0.000 1.078 190 N CA 0.292 53.356 53.050 0.023 0.000 0.804 190 N CB -0.282 38.215 38.487 0.017 0.000 1.135 190 N HN 0.494 nan 8.380 nan 0.000 0.565 191 I N 1.556 122.138 120.570 0.019 0.000 2.361 191 I HA -0.228 3.942 4.170 0.000 0.000 0.251 191 I C 2.171 178.295 176.117 0.012 0.000 1.133 191 I CA 2.160 63.465 61.300 0.008 0.000 1.413 191 I CB -0.388 37.617 38.000 0.008 0.000 1.073 191 I HN 0.376 nan 8.210 nan 0.000 0.424 192 D N -0.946 119.475 120.400 0.035 0.000 2.144 192 D HA -0.138 4.502 4.640 0.000 0.000 0.200 192 D C 2.022 178.328 176.300 0.010 0.000 0.978 192 D CA 1.391 55.426 54.000 0.059 0.000 0.833 192 D CB -0.530 40.337 40.800 0.112 0.000 0.961 192 D HN 0.152 nan 8.370 nan 0.000 0.470 193 S N 0.051 115.760 115.700 0.015 0.000 2.368 193 S HA -0.084 4.386 4.470 0.000 0.000 0.225 193 S C 1.751 176.318 174.600 -0.056 0.000 1.030 193 S CA 0.617 58.811 58.200 -0.010 0.000 0.999 193 S CB -0.496 62.716 63.200 0.020 0.000 0.844 193 S HN 0.356 nan 8.310 nan 0.000 0.459 194 L N 2.313 123.516 121.223 -0.034 0.000 1.990 194 L HA -0.155 4.185 4.340 0.000 0.000 0.213 194 L C 1.920 178.750 176.870 -0.066 0.000 1.072 194 L CA 2.013 56.832 54.840 -0.034 0.000 0.755 194 L CB -1.093 40.952 42.059 -0.023 0.000 0.889 194 L HN 0.222 nan 8.230 nan 0.000 0.432 195 I N 0.630 121.143 120.570 -0.095 0.000 2.151 195 I HA -0.332 3.838 4.170 0.000 0.000 0.243 195 I C 2.625 178.513 176.117 -0.383 0.000 1.080 195 I CA 1.801 63.010 61.300 -0.152 0.000 1.339 195 I CB -1.548 36.389 38.000 -0.104 0.000 1.039 195 I HN 0.475 nan 8.210 nan 0.000 0.409 196 E N 1.131 120.950 120.200 -0.634 0.000 2.065 196 E HA -0.241 4.110 4.350 0.000 0.000 0.201 196 E C 2.359 178.787 176.600 -0.287 0.000 1.016 196 E CA 1.977 57.880 56.400 -0.828 0.000 0.818 196 E CB -0.502 28.927 29.700 -0.451 0.000 0.749 196 E HN 0.472 nan 8.360 nan 0.000 0.453 197 G N 0.641 109.389 108.800 -0.087 0.000 2.440 197 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 197 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 197 G C 1.488 176.456 174.900 0.113 0.000 1.154 197 G CA 0.969 46.140 45.100 0.118 0.000 0.767 197 G HN 0.274 nan 8.290 nan 0.000 0.552 198 I N 0.666 121.250 120.570 0.024 0.000 2.530 198 I HA -0.060 4.110 4.170 0.000 0.000 0.257 198 I C 2.265 178.384 176.117 0.003 0.000 1.179 198 I CA 1.016 62.339 61.300 0.039 0.000 1.440 198 I CB -0.108 37.925 38.000 0.057 0.000 1.087 198 I HN 0.139 nan 8.210 nan 0.000 0.440 199 E N -0.491 119.678 120.200 -0.053 0.000 2.474 199 E HA 0.024 4.374 4.350 0.000 0.000 0.195 199 E C 1.679 178.267 176.600 -0.021 0.000 1.039 199 E CA 0.343 56.720 56.400 -0.039 0.000 0.881 199 E CB 0.251 29.927 29.700 -0.041 0.000 0.970 199 E HN 0.483 nan 8.360 nan 0.000 0.486 200 E N -1.742 118.445 120.200 -0.022 0.000 2.378 200 E HA 0.052 4.403 4.350 0.000 0.000 0.200 200 E C 1.004 177.510 176.600 -0.156 0.000 0.882 200 E CA 0.110 56.449 56.400 -0.102 0.000 1.061 200 E CB 0.042 29.647 29.700 -0.158 0.000 1.049 200 E HN 0.217 nan 8.360 nan 0.000 0.494 201 Y N 0.875 121.174 120.300 -0.001 0.000 2.262 201 Y HA 0.147 4.698 4.550 0.000 0.000 0.295 201 Y C 1.500 177.406 175.900 0.010 0.000 1.121 201 Y CA 0.578 58.685 58.100 0.012 0.000 1.144 201 Y CB 0.421 38.894 38.460 0.021 0.000 1.043 201 Y HN -0.091 nan 8.280 nan 0.000 0.528 202 I N 1.761 122.425 120.570 0.157 0.000 2.664 202 I HA 0.080 4.250 4.170 0.000 0.000 0.291 202 I C 0.116 176.247 176.117 0.023 0.000 1.120 202 I CA -0.226 61.120 61.300 0.076 0.000 1.503 202 I CB -0.460 37.574 38.000 0.057 0.000 1.506 202 I HN 0.004 nan 8.210 nan 0.000 0.621 203 K N 1.844 122.253 120.400 0.016 0.000 2.319 203 K HA 0.060 4.380 4.320 0.000 0.000 0.265 203 K C 0.680 177.269 176.600 -0.018 0.000 1.000 203 K CA -0.204 56.078 56.287 -0.009 0.000 0.943 203 K CB 0.757 33.248 32.500 -0.015 0.000 0.950 203 K HN 0.243 nan 8.250 nan 0.000 0.485 204 T N 4.556 119.091 114.554 -0.033 0.000 2.750 204 T HA 0.073 4.423 4.350 0.000 0.000 0.277 204 T C -2.182 172.512 174.700 -0.010 0.000 0.996 204 T CA -1.225 60.851 62.100 -0.040 0.000 1.195 204 T CB -0.047 68.790 68.868 -0.052 0.000 0.963 204 T HN 0.375 nan 8.240 nan 0.000 0.516 205 P HA 0.150 nan 4.420 nan 0.000 0.271 205 P C -1.277 176.056 177.300 0.056 0.000 1.233 205 P CA -0.396 62.713 63.100 0.015 0.000 0.789 205 P CB 0.221 31.907 31.700 -0.022 0.000 0.951 206 Y N 1.975 122.260 120.300 -0.025 0.000 2.341 206 Y HA 0.455 5.005 4.550 0.000 0.000 0.340 206 Y C -0.106 175.783 175.900 -0.018 0.000 0.997 206 Y CA -0.440 57.647 58.100 -0.022 0.000 1.149 206 Y CB 0.787 39.237 38.460 -0.017 0.000 1.171 206 Y HN 0.248 nan 8.280 nan 0.000 0.494 207 R N 3.670 123.780 120.500 -0.649 0.000 2.888 207 R HA 0.315 4.655 4.340 0.000 0.000 0.264 207 R C -1.555 174.391 176.300 -0.590 0.000 1.045 207 R CA -1.126 54.581 56.100 -0.654 0.000 0.962 207 R CB 1.567 31.695 30.300 -0.286 0.000 1.210 207 R HN 0.666 nan 8.270 nan 0.000 0.479 208 D N 1.851 122.024 120.400 -0.379 0.000 2.441 208 D HA 0.057 4.697 4.640 0.000 0.000 0.231 208 D C 0.872 177.100 176.300 -0.121 0.000 1.073 208 D CA -0.437 53.452 54.000 -0.186 0.000 0.850 208 D CB 1.568 42.294 40.800 -0.123 0.000 1.062 208 D HN 0.314 nan 8.370 nan 0.000 0.524 209 L N 3.737 124.910 121.223 -0.083 0.000 2.051 209 L HA -0.144 4.196 4.340 0.000 0.000 0.214 209 L C 0.743 177.564 176.870 -0.083 0.000 1.076 209 L CA 1.850 56.644 54.840 -0.076 0.000 0.758 209 L CB -0.303 41.727 42.059 -0.048 0.000 0.890 209 L HN 0.228 nan 8.230 nan 0.000 0.433 210 S N 1.114 116.774 115.700 -0.066 0.000 2.497 210 S HA 0.376 4.846 4.470 0.000 0.000 0.176 210 S C -0.291 174.269 174.600 -0.065 0.000 1.445 210 S CA -0.677 57.483 58.200 -0.067 0.000 1.092 210 S CB 0.001 63.174 63.200 -0.044 0.000 1.216 210 S HN 0.609 nan 8.310 nan 0.000 0.486 211 Q N -0.007 119.740 119.800 -0.089 0.000 2.633 211 Q HA 0.522 4.862 4.340 0.000 0.000 0.292 211 Q C -0.933 175.003 176.000 -0.106 0.000 1.089 211 Q CA -1.280 54.479 55.803 -0.073 0.000 0.811 211 Q CB 0.752 29.456 28.738 -0.058 0.000 1.472 211 Q HN -0.139 nan 8.270 nan 0.000 0.464 212 K N 1.950 122.306 120.400 -0.074 0.000 2.320 212 K HA 0.095 4.415 4.320 0.000 0.000 0.273 212 K C -2.270 174.220 176.600 -0.183 0.000 1.146 212 K CA -0.888 55.341 56.287 -0.097 0.000 1.144 212 K CB -0.255 32.230 32.500 -0.026 0.000 0.878 212 K HN 0.411 nan 8.250 nan 0.000 0.458 213 P HA -0.014 nan 4.420 nan 0.000 0.261 213 P C -0.830 176.353 177.300 -0.195 0.000 1.203 213 P CA 0.026 62.770 63.100 -0.594 0.000 0.767 213 P CB 0.549 31.529 31.700 -1.199 0.000 0.785 214 V N 5.239 125.158 119.914 0.007 0.000 2.623 214 V HA 0.490 4.610 4.120 0.000 0.000 0.304 214 V C -0.190 175.955 176.094 0.084 0.000 1.054 214 V CA -0.475 61.825 62.300 0.000 0.000 0.882 214 V CB 2.279 33.790 31.823 -0.521 0.000 1.002 214 V HN 0.526 nan 8.190 nan 0.000 0.424 215 M N 4.551 124.109 119.600 -0.070 0.000 2.602 215 M HA 0.672 5.152 4.480 0.000 0.000 0.312 215 M C -2.094 174.056 176.300 -0.250 0.000 1.181 215 M CA -0.859 54.311 55.300 -0.217 0.000 0.910 215 M CB 2.044 34.339 32.600 -0.508 0.000 1.723 215 M HN 0.508 nan 8.290 nan 0.000 0.459 216 L N 3.923 125.024 121.223 -0.204 0.000 2.366 216 L HA 0.342 4.682 4.340 0.000 0.000 0.266 216 L C -0.421 176.350 176.870 -0.166 0.000 1.010 216 L CA -0.437 54.299 54.840 -0.174 0.000 0.879 216 L CB 0.937 42.927 42.059 -0.115 0.000 1.228 216 L HN 0.379 nan 8.230 nan 0.000 0.439 217 V N 4.785 124.589 119.914 -0.182 0.000 2.539 217 V HA -0.103 4.018 4.120 0.000 0.000 0.294 217 V C 1.663 177.659 176.094 -0.164 0.000 0.994 217 V CA 0.885 63.072 62.300 -0.188 0.000 1.169 217 V CB -0.467 31.246 31.823 -0.185 0.000 0.898 217 V HN 0.753 nan 8.190 nan 0.000 0.471 218 I N 2.286 122.752 120.570 -0.172 0.000 4.035 218 I HA 0.394 4.564 4.170 0.000 0.000 0.321 218 I C 0.791 176.811 176.117 -0.162 0.000 1.289 218 I CA 0.061 61.275 61.300 -0.144 0.000 1.236 218 I CB 0.286 38.215 38.000 -0.120 0.000 1.076 218 I HN 0.695 nan 8.210 nan 0.000 0.418 219 R N 2.242 122.600 120.500 -0.236 0.000 2.690 219 R HA 0.563 4.903 4.340 0.000 0.000 0.269 219 R C -1.780 174.151 176.300 -0.614 0.000 1.037 219 R CA -0.083 55.819 56.100 -0.329 0.000 0.877 219 R CB 1.341 31.511 30.300 -0.216 0.000 1.255 219 R HN 0.195 nan 8.270 nan 0.000 0.467 220 S N 0.670 115.921 115.700 -0.748 0.000 2.533 220 S HA 0.858 5.328 4.470 0.000 0.000 0.271 220 S C -0.998 173.170 174.600 -0.720 0.000 1.143 220 S CA -0.807 56.884 58.200 -0.848 0.000 0.891 220 S CB 1.235 64.200 63.200 -0.393 0.000 1.105 220 S HN 0.588 nan 8.310 nan 0.000 0.468 221 F N -0.924 118.993 119.950 -0.056 0.000 2.665 221 F HA 0.616 5.143 4.527 -0.000 0.000 0.308 221 F C -0.940 174.831 175.800 -0.049 0.000 1.112 221 F CA -1.466 56.506 58.000 -0.045 0.000 0.972 221 F CB 0.411 39.387 39.000 -0.040 0.000 1.295 221 F HN 0.546 nan 8.300 nan 0.000 0.440 222 D N 1.839 122.347 120.400 0.181 0.000 2.359 222 D HA 0.227 4.867 4.640 0.000 0.000 0.250 222 D C 1.250 177.587 176.300 0.062 0.000 1.264 222 D CA -0.012 54.039 54.000 0.085 0.000 0.911 222 D CB 1.299 42.124 40.800 0.043 0.000 1.056 222 D HN 0.575 nan 8.370 nan 0.000 0.499 223 V N 1.804 121.748 119.914 0.051 0.000 2.626 223 V HA -0.071 4.049 4.120 0.000 0.000 0.252 223 V C 0.563 176.639 176.094 -0.030 0.000 1.067 223 V CA 0.566 62.862 62.300 -0.006 0.000 1.081 223 V CB -1.085 30.733 31.823 -0.007 0.000 0.686 223 V HN 0.366 nan 8.190 nan 0.000 0.468 224 N N 1.732 120.415 118.700 -0.028 0.000 2.438 224 N HA 0.231 4.971 4.740 0.000 0.000 0.267 224 N C -0.285 175.212 175.510 -0.022 0.000 1.222 224 N CA -0.132 52.898 53.050 -0.034 0.000 0.930 224 N CB 0.437 38.895 38.487 -0.048 0.000 1.083 224 N HN 0.276 nan 8.380 nan 0.000 0.476 225 K N 2.478 122.864 120.400 -0.023 0.000 2.177 225 K HA 0.504 4.824 4.320 0.000 0.000 0.238 225 K C -2.352 174.244 176.600 -0.007 0.000 1.015 225 K CA -2.340 53.937 56.287 -0.016 0.000 0.922 225 K CB 0.264 32.749 32.500 -0.024 0.000 1.127 225 K HN 0.211 nan 8.250 nan 0.000 0.469 226 P HA 0.084 nan 4.420 nan 0.000 0.264 226 P C 0.216 177.519 177.300 0.005 0.000 1.193 226 P CA 0.845 63.948 63.100 0.006 0.000 0.763 226 P CB 0.395 32.098 31.700 0.005 0.000 0.810 227 G N 1.671 110.478 108.800 0.011 0.000 2.175 227 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 227 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 227 G C 0.105 175.011 174.900 0.010 0.000 0.982 227 G CA -0.031 45.076 45.100 0.011 0.000 0.641 227 G HN 0.588 nan 8.290 nan 0.000 0.527 228 T N 2.039 116.597 114.554 0.007 0.000 2.729 228 T HA 0.531 4.881 4.350 0.000 0.000 0.296 228 T C 0.364 175.075 174.700 0.018 0.000 0.928 228 T CA -0.195 61.904 62.100 -0.001 0.000 1.045 228 T CB 1.704 70.558 68.868 -0.023 0.000 0.902 228 T HN 0.397 nan 8.240 nan 0.000 0.500 229 Q N 1.446 121.262 119.800 0.027 0.000 2.354 229 Q HA 0.243 4.583 4.340 0.000 0.000 0.244 229 Q C 0.619 176.670 176.000 0.085 0.000 0.969 229 Q CA -0.423 55.422 55.803 0.069 0.000 0.885 229 Q CB 0.753 29.529 28.738 0.062 0.000 1.241 229 Q HN 0.705 nan 8.270 nan 0.000 0.461 230 F N 2.588 122.539 119.950 0.002 0.000 2.171 230 F HA -0.255 4.272 4.527 0.000 0.000 0.300 230 F C 1.958 177.761 175.800 0.005 0.000 1.090 230 F CA 1.855 59.857 58.000 0.004 0.000 1.293 230 F CB 0.050 39.054 39.000 0.006 0.000 1.013 230 F HN 0.687 nan 8.300 nan 0.000 0.486 231 N N -0.287 118.528 118.700 0.192 0.000 2.364 231 N HA -0.169 4.571 4.740 0.000 0.000 0.183 231 N C -0.363 175.158 175.510 0.018 0.000 1.022 231 N CA 1.138 54.254 53.050 0.111 0.000 0.883 231 N CB -0.495 38.048 38.487 0.093 0.000 0.965 231 N HN 0.221 nan 8.380 nan 0.000 0.438 232 E N 0.216 120.406 120.200 -0.016 0.000 2.518 232 E HA 0.398 4.748 4.350 0.000 0.000 0.240 232 E C -0.862 175.685 176.600 -0.088 0.000 0.996 232 E CA -0.576 55.797 56.400 -0.044 0.000 0.768 232 E CB 1.026 30.714 29.700 -0.020 0.000 1.329 232 E HN 0.399 nan 8.360 nan 0.000 0.408 233 L N -0.529 120.612 121.223 -0.136 0.000 2.789 233 L HA 0.695 5.035 4.340 0.000 0.000 0.258 233 L C -1.267 175.494 176.870 -0.181 0.000 0.966 233 L CA -0.921 53.822 54.840 -0.162 0.000 0.916 233 L CB 1.383 43.317 42.059 -0.209 0.000 1.475 233 L HN -0.002 nan 8.230 nan 0.000 0.418 234 K N 0.431 120.730 120.400 -0.168 0.000 2.435 234 K HA 0.839 5.159 4.320 0.000 0.000 0.251 234 K C 0.006 176.501 176.600 -0.175 0.000 0.954 234 K CA 0.155 56.322 56.287 -0.200 0.000 0.820 234 K CB 2.142 34.509 32.500 -0.221 0.000 1.292 234 K HN 1.125 nan 8.250 nan 0.000 0.436 235 G N 1.057 109.743 108.800 -0.190 0.000 2.391 235 G HA2 0.299 4.259 3.960 0.000 0.000 0.234 235 G HA3 0.299 4.259 3.960 0.000 0.000 0.234 235 G C 0.242 175.080 174.900 -0.104 0.000 1.284 235 G CA 0.096 45.120 45.100 -0.128 0.000 0.873 235 G HN 0.708 nan 8.290 nan 0.000 0.549 236 G N -0.229 108.534 108.800 -0.062 0.000 2.562 236 G HA2 0.456 4.417 3.960 0.000 0.000 0.233 236 G HA3 0.456 4.417 3.960 0.000 0.000 0.233 236 G C 0.659 175.524 174.900 -0.057 0.000 1.266 236 G CA 0.327 45.410 45.100 -0.028 0.000 0.852 236 G HN 1.455 nan 8.290 nan 0.000 0.581 237 V N 0.272 120.172 119.914 -0.023 0.000 3.295 237 V HA 0.736 4.856 4.120 0.000 0.000 0.308 237 V C 0.139 176.123 176.094 -0.183 0.000 1.068 237 V CA -1.018 61.236 62.300 -0.076 0.000 1.062 237 V CB 1.284 33.105 31.823 -0.004 0.000 1.162 237 V HN 0.478 nan 8.190 nan 0.000 0.456 238 I N 1.246 121.691 120.570 -0.210 0.000 2.474 238 I HA 0.706 4.876 4.170 0.000 0.000 0.294 238 I C 1.013 176.958 176.117 -0.287 0.000 1.005 238 I CA 0.582 61.715 61.300 -0.278 0.000 1.113 238 I CB 1.408 39.260 38.000 -0.246 0.000 1.289 238 I HN 0.916 nan 8.210 nan 0.000 0.436 239 G N 3.089 111.683 108.800 -0.345 0.000 3.048 239 G HA2 0.531 4.491 3.960 0.000 0.000 0.151 239 G HA3 0.531 4.491 3.960 0.000 0.000 0.151 239 G C 0.499 175.253 174.900 -0.242 0.000 1.803 239 G CA 0.189 45.126 45.100 -0.271 0.000 1.047 239 G HN 1.150 nan 8.290 nan 0.000 0.513 240 G N -1.607 107.066 108.800 -0.212 0.000 2.642 240 G HA2 0.325 4.285 3.960 0.000 0.000 0.231 240 G HA3 0.325 4.285 3.960 0.000 0.000 0.231 240 G C 0.032 174.828 174.900 -0.174 0.000 1.338 240 G CA 0.643 45.629 45.100 -0.190 0.000 0.883 240 G HN 2.344 nan 8.290 nan 0.000 0.570 241 S N -1.748 113.866 115.700 -0.144 0.000 2.548 241 S HA 0.580 5.050 4.470 0.000 0.000 0.278 241 S C -0.773 173.793 174.600 -0.057 0.000 1.150 241 S CA -0.500 57.649 58.200 -0.085 0.000 0.907 241 S CB 1.554 64.724 63.200 -0.051 0.000 1.108 241 S HN 1.382 nan 8.310 nan 0.000 0.459 242 I N 3.259 123.837 120.570 0.013 0.000 2.517 242 I HA 0.211 4.381 4.170 0.000 0.000 0.285 242 I C 1.419 177.562 176.117 0.044 0.000 1.106 242 I CA -0.158 61.195 61.300 0.089 0.000 1.402 242 I CB 0.404 38.533 38.000 0.214 0.000 1.399 242 I HN 0.840 nan 8.210 nan 0.000 0.535 243 I N 2.278 122.859 120.570 0.017 0.000 3.939 243 I HA 0.300 4.471 4.170 0.000 0.000 0.313 243 I C 0.169 176.280 176.117 -0.009 0.000 1.274 243 I CA 0.178 61.478 61.300 -0.001 0.000 1.301 243 I CB 0.085 38.083 38.000 -0.003 0.000 1.105 243 I HN 0.504 nan 8.210 nan 0.000 0.427 244 Q N 1.205 120.989 119.800 -0.028 0.000 2.377 244 Q HA 0.571 4.911 4.340 0.000 0.000 0.279 244 Q C -0.185 175.745 176.000 -0.117 0.000 1.049 244 Q CA -0.376 55.388 55.803 -0.065 0.000 0.825 244 Q CB 2.500 31.203 28.738 -0.058 0.000 1.401 244 Q HN 0.426 nan 8.270 nan 0.000 0.404 245 G N 0.926 109.639 108.800 -0.146 0.000 2.645 245 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 245 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 245 G C -1.311 173.442 174.900 -0.245 0.000 1.322 245 G CA -0.308 44.660 45.100 -0.220 0.000 0.898 245 G HN 0.631 nan 8.290 nan 0.000 0.573 246 L N -0.816 120.197 121.223 -0.350 0.000 2.386 246 L HA 0.820 5.160 4.340 0.000 0.000 0.271 246 L C -0.928 175.690 176.870 -0.420 0.000 0.993 246 L CA -1.088 53.602 54.840 -0.249 0.000 0.819 246 L CB 1.364 43.341 42.059 -0.137 0.000 1.294 246 L HN 0.530 nan 8.230 nan 0.000 0.414 247 F N 3.441 123.383 119.950 -0.014 0.000 2.492 247 F HA 0.587 5.114 4.527 0.000 0.000 0.327 247 F C -0.025 175.781 175.800 0.010 0.000 1.079 247 F CA -0.550 57.442 58.000 -0.013 0.000 0.967 247 F CB 2.043 41.028 39.000 -0.025 0.000 1.169 247 F HN 0.292 nan 8.300 nan 0.000 0.472 248 K N 0.954 121.470 120.400 0.194 0.000 2.433 248 K HA 0.660 4.980 4.320 0.000 0.000 0.252 248 K C -1.058 175.608 176.600 0.110 0.000 1.015 248 K CA -1.198 55.165 56.287 0.128 0.000 0.860 248 K CB 2.644 35.190 32.500 0.077 0.000 1.359 248 K HN 0.455 nan 8.250 nan 0.000 0.452 249 V N -0.860 119.108 119.914 0.089 0.000 3.185 249 V HA 0.154 4.274 4.120 0.000 0.000 0.305 249 V C -0.069 176.062 176.094 0.062 0.000 1.090 249 V CA 0.261 62.603 62.300 0.070 0.000 1.107 249 V CB 0.731 32.593 31.823 0.065 0.000 1.061 249 V HN 0.909 nan 8.190 nan 0.000 0.480 250 D N -0.774 119.663 120.400 0.062 0.000 3.006 250 D HA -0.216 4.424 4.640 0.000 0.000 0.208 250 D C 0.447 176.763 176.300 0.027 0.000 1.116 250 D CA 1.978 56.005 54.000 0.046 0.000 0.998 250 D CB -0.965 39.859 40.800 0.039 0.000 1.124 250 D HN 1.052 nan 8.370 nan 0.000 0.413 251 Q N 0.500 120.323 119.800 0.038 0.000 2.243 251 Q HA 0.251 4.591 4.340 0.000 0.000 0.252 251 Q C -0.420 175.587 176.000 0.012 0.000 0.909 251 Q CA -0.490 55.335 55.803 0.036 0.000 0.922 251 Q CB 0.990 29.769 28.738 0.069 0.000 1.215 251 Q HN -0.054 nan 8.270 nan 0.000 0.427 252 E N 4.352 124.547 120.200 -0.007 0.000 2.259 252 E HA 0.258 4.609 4.350 0.000 0.000 0.281 252 E C -0.502 176.088 176.600 -0.016 0.000 1.037 252 E CA -0.049 56.309 56.400 -0.069 0.000 0.854 252 E CB 0.529 30.203 29.700 -0.043 0.000 1.051 252 E HN 0.634 nan 8.360 nan 0.000 0.409 253 I N 0.038 120.568 120.570 -0.067 0.000 3.343 253 I HA 0.651 4.821 4.170 0.000 0.000 0.315 253 I C -0.803 175.296 176.117 -0.030 0.000 1.153 253 I CA -1.093 60.210 61.300 0.005 0.000 0.952 253 I CB 2.279 40.289 38.000 0.018 0.000 1.287 253 I HN 0.298 nan 8.210 nan 0.000 0.472 254 K N 0.965 121.375 120.400 0.017 0.000 2.533 254 K HA 0.731 5.051 4.320 0.000 0.000 0.272 254 K C -2.041 174.555 176.600 -0.007 0.000 0.985 254 K CA -0.889 55.416 56.287 0.030 0.000 0.876 254 K CB 2.633 35.202 32.500 0.116 0.000 1.452 254 K HN 0.519 nan 8.250 nan 0.000 0.439 255 V N 3.076 122.985 119.914 -0.007 0.000 2.513 255 V HA 0.567 4.687 4.120 0.000 0.000 0.299 255 V C -1.350 174.737 176.094 -0.012 0.000 1.035 255 V CA -0.787 61.491 62.300 -0.037 0.000 0.889 255 V CB 1.093 32.882 31.823 -0.057 0.000 0.988 255 V HN 0.713 nan 8.190 nan 0.000 0.440 256 L N 6.917 128.118 121.223 -0.036 0.000 2.342 256 L HA 0.591 4.931 4.340 0.000 0.000 0.271 256 L C -1.904 174.911 176.870 -0.093 0.000 1.008 256 L CA -1.875 52.945 54.840 -0.032 0.000 0.818 256 L CB 2.154 44.205 42.059 -0.015 0.000 1.296 256 L HN 0.369 nan 8.230 nan 0.000 0.427 257 P HA 0.022 nan 4.420 nan 0.000 0.234 257 P C 0.707 178.041 177.300 0.057 0.000 1.167 257 P CA 0.823 63.864 63.100 -0.099 0.000 0.763 257 P CB 0.292 31.791 31.700 -0.335 0.000 0.835 258 G N -0.534 108.300 108.800 0.057 0.000 2.484 258 G HA2 -0.212 3.748 3.960 0.000 0.000 0.225 258 G HA3 -0.212 3.748 3.960 0.000 0.000 0.225 258 G C -1.190 173.850 174.900 0.232 0.000 1.250 258 G CA -0.438 44.735 45.100 0.122 0.000 0.926 258 G HN 0.376 nan 8.290 nan 0.000 0.581 259 L N 2.436 123.769 121.223 0.183 0.000 2.331 259 L HA 0.631 4.971 4.340 0.000 0.000 0.278 259 L C 1.568 178.470 176.870 0.052 0.000 1.106 259 L CA -0.481 54.438 54.840 0.131 0.000 0.824 259 L CB 0.751 42.847 42.059 0.062 0.000 1.142 259 L HN 0.903 nan 8.230 nan 0.000 0.443 260 R N 4.228 124.623 120.500 -0.176 0.000 2.694 260 R HA 0.264 4.604 4.340 0.000 0.000 0.268 260 R C -1.336 174.784 176.300 -0.300 0.000 1.061 260 R CA -0.483 55.189 56.100 -0.713 0.000 1.133 260 R CB 0.289 30.109 30.300 -0.799 0.000 1.020 260 R HN 0.453 nan 8.270 nan 0.000 0.475 261 V N 2.393 122.145 119.914 -0.270 0.000 2.357 261 V HA 0.100 4.220 4.120 0.000 0.000 0.284 261 V C -0.193 175.844 176.094 -0.096 0.000 1.018 261 V CA -0.622 61.606 62.300 -0.120 0.000 0.841 261 V CB 1.094 32.878 31.823 -0.064 0.000 0.991 261 V HN 0.840 nan 8.190 nan 0.000 0.437 262 E N 6.012 126.172 120.200 -0.066 0.000 2.042 262 E HA 0.493 4.843 4.350 0.000 0.000 0.260 262 E C -0.578 176.004 176.600 -0.031 0.000 0.975 262 E CA -0.248 56.124 56.400 -0.046 0.000 0.799 262 E CB 0.195 29.873 29.700 -0.037 0.000 1.131 262 E HN 0.426 nan 8.360 nan 0.000 0.423 263 K N 2.695 123.077 120.400 -0.030 0.000 2.555 263 K HA 0.350 4.670 4.320 0.000 0.000 0.279 263 K C -0.157 176.429 176.600 -0.023 0.000 0.986 263 K CA -0.849 55.425 56.287 -0.022 0.000 0.880 263 K CB 1.208 33.696 32.500 -0.020 0.000 1.474 263 K HN 0.423 nan 8.250 nan 0.000 0.433 264 Q N -0.682 119.107 119.800 -0.019 0.000 1.473 264 Q HA -0.253 4.087 4.340 0.000 0.000 0.398 264 Q C 0.935 176.924 176.000 -0.019 0.000 0.949 264 Q CA 2.432 58.224 55.803 -0.019 0.000 0.671 264 Q CB -1.487 27.236 28.738 -0.023 0.000 4.486 264 Q HN 0.967 nan 8.270 nan 0.000 0.628 265 G N 0.111 108.898 108.800 -0.022 0.000 3.277 265 G HA2 0.309 4.269 3.960 0.000 0.000 0.243 265 G HA3 0.309 4.269 3.960 0.000 0.000 0.243 265 G C -0.319 174.565 174.900 -0.026 0.000 1.107 265 G CA 0.445 45.533 45.100 -0.020 0.000 0.771 265 G HN 0.438 nan 8.290 nan 0.000 0.544 266 K N -0.661 119.718 120.400 -0.035 0.000 2.280 266 K HA 0.791 5.111 4.320 0.000 0.000 0.234 266 K C -0.919 175.657 176.600 -0.040 0.000 1.028 266 K CA -0.829 55.429 56.287 -0.048 0.000 0.882 266 K CB 2.450 34.908 32.500 -0.069 0.000 1.194 266 K HN 0.134 nan 8.250 nan 0.000 0.458 267 V N -1.674 118.215 119.914 -0.041 0.000 2.808 267 V HA 0.675 4.795 4.120 0.000 0.000 0.308 267 V C -0.623 175.484 176.094 0.022 0.000 1.099 267 V CA -0.414 61.874 62.300 -0.021 0.000 0.920 267 V CB 1.030 32.860 31.823 0.011 0.000 1.014 267 V HN 1.108 nan 8.190 nan 0.000 0.425 268 S N 2.788 118.496 115.700 0.014 0.000 2.971 268 S HA 0.866 5.336 4.470 0.000 0.000 0.320 268 S C -1.388 173.244 174.600 0.054 0.000 1.111 268 S CA -0.815 57.487 58.200 0.170 0.000 0.870 268 S CB 1.663 64.929 63.200 0.110 0.000 1.331 268 S HN 0.911 nan 8.310 nan 0.000 0.635 269 Y N 0.242 120.670 120.300 0.212 0.000 2.301 269 Y HA 0.492 5.042 4.550 -0.000 0.000 0.325 269 Y C -1.031 174.928 175.900 0.098 0.000 1.103 269 Y CA -0.434 57.744 58.100 0.131 0.000 1.182 269 Y CB 1.765 40.284 38.460 0.098 0.000 1.139 269 Y HN 0.603 nan 8.280 nan 0.000 0.443 270 E N 5.804 126.107 120.200 0.171 0.000 2.081 270 E HA 0.345 4.695 4.350 0.000 0.000 0.281 270 E C -2.556 174.124 176.600 0.134 0.000 0.986 270 E CA -2.313 54.164 56.400 0.128 0.000 0.796 270 E CB 0.890 30.634 29.700 0.074 0.000 1.085 270 E HN 0.182 nan 8.360 nan 0.000 0.398 271 P HA 0.011 nan 4.420 nan 0.000 0.266 271 P C -0.396 176.972 177.300 0.113 0.000 1.195 271 P CA 0.292 63.459 63.100 0.110 0.000 0.768 271 P CB 0.501 32.258 31.700 0.094 0.000 0.838 272 I N 3.426 124.058 120.570 0.105 0.000 2.315 272 I HA 0.241 4.411 4.170 0.000 0.000 0.291 272 I C 0.166 176.373 176.117 0.151 0.000 1.006 272 I CA -0.545 60.823 61.300 0.113 0.000 1.265 272 I CB 0.252 38.293 38.000 0.069 0.000 1.387 272 I HN 0.285 nan 8.210 nan 0.000 0.475 273 F N 7.168 127.127 119.950 0.016 0.000 2.332 273 F HA 0.541 5.068 4.527 0.000 0.000 0.368 273 F C -0.260 175.547 175.800 0.013 0.000 1.110 273 F CA 0.101 58.108 58.000 0.012 0.000 1.087 273 F CB 0.951 39.958 39.000 0.011 0.000 1.235 273 F HN 0.345 nan 8.300 nan 0.000 0.470 274 T N 5.919 120.248 114.554 -0.375 0.000 2.889 274 T HA 0.235 4.585 4.350 0.000 0.000 0.315 274 T C -1.253 173.247 174.700 -0.334 0.000 1.291 274 T CA -0.848 61.029 62.100 -0.371 0.000 1.028 274 T CB 1.670 70.481 68.868 -0.095 0.000 1.235 274 T HN 0.732 nan 8.240 nan 0.000 0.491 275 K N 2.579 122.821 120.400 -0.263 0.000 2.107 275 K HA 0.496 4.816 4.320 0.000 0.000 0.251 275 K C -0.222 176.386 176.600 0.013 0.000 1.012 275 K CA -0.569 55.635 56.287 -0.138 0.000 0.920 275 K CB 0.520 32.925 32.500 -0.158 0.000 1.033 275 K HN 0.554 nan 8.250 nan 0.000 0.478 276 I N 3.061 123.637 120.570 0.010 0.000 2.363 276 I HA -0.076 4.094 4.170 0.000 0.000 0.292 276 I C 1.464 177.621 176.117 0.068 0.000 1.075 276 I CA 0.067 61.376 61.300 0.016 0.000 1.333 276 I CB 1.309 39.317 38.000 0.014 0.000 1.415 276 I HN 0.754 nan 8.210 nan 0.000 0.502 277 S N 4.744 120.469 115.700 0.041 0.000 2.357 277 S HA -0.041 4.429 4.470 0.000 0.000 0.221 277 S C 0.802 175.401 174.600 -0.001 0.000 1.031 277 S CA 1.157 59.368 58.200 0.018 0.000 0.982 277 S CB 0.217 63.284 63.200 -0.222 0.000 0.853 277 S HN 0.826 nan 8.310 nan 0.000 0.458 278 S N -1.154 114.529 115.700 -0.028 0.000 2.643 278 S HA 0.729 5.199 4.470 0.000 0.000 0.270 278 S C -1.168 173.421 174.600 -0.018 0.000 1.166 278 S CA -1.044 57.149 58.200 -0.012 0.000 0.815 278 S CB 1.088 64.271 63.200 -0.028 0.000 1.139 278 S HN 0.302 nan 8.310 nan 0.000 0.472 279 I N 0.403 120.982 120.570 0.016 0.000 2.934 279 I HA 0.741 4.911 4.170 0.000 0.000 0.306 279 I C -0.431 175.704 176.117 0.029 0.000 1.110 279 I CA -0.740 60.561 61.300 0.001 0.000 1.019 279 I CB 2.394 40.462 38.000 0.113 0.000 1.227 279 I HN 0.832 nan 8.210 nan 0.000 0.434 280 R N 3.795 124.255 120.500 -0.066 0.000 3.008 280 R HA 0.310 4.650 4.340 0.000 0.000 0.284 280 R C -2.331 173.936 176.300 -0.055 0.000 1.187 280 R CA -0.456 55.669 56.100 0.042 0.000 1.139 280 R CB 0.843 31.149 30.300 0.010 0.000 1.273 280 R HN 0.457 nan 8.270 nan 0.000 0.410 281 F N 4.672 124.812 119.950 0.316 0.000 2.313 281 F HA 0.441 4.968 4.527 0.000 0.000 0.369 281 F C 1.386 177.342 175.800 0.261 0.000 1.109 281 F CA 1.089 59.255 58.000 0.276 0.000 1.132 281 F CB 1.650 40.823 39.000 0.287 0.000 1.291 281 F HN 0.940 nan 8.300 nan 0.000 0.496 282 G N 3.551 112.543 108.800 0.321 0.000 2.565 282 G HA2 -0.414 3.546 3.960 0.000 0.000 0.295 282 G HA3 -0.414 3.546 3.960 0.000 0.000 0.295 282 G C 0.818 175.835 174.900 0.195 0.000 1.165 282 G CA 0.662 45.931 45.100 0.283 0.000 0.977 282 G HN 0.470 nan 8.290 nan 0.000 0.546 283 D N 2.121 122.627 120.400 0.177 0.000 2.103 283 D HA 0.126 4.766 4.640 0.000 0.000 0.199 283 D C 1.522 177.872 176.300 0.084 0.000 0.978 283 D CA 1.640 55.709 54.000 0.115 0.000 0.829 283 D CB -0.134 40.727 40.800 0.101 0.000 0.981 283 D HN 0.785 nan 8.370 nan 0.000 0.464 284 E N 1.176 121.429 120.200 0.089 0.000 2.318 284 E HA 0.146 4.496 4.350 0.000 0.000 0.265 284 E C -0.327 176.280 176.600 0.012 0.000 1.069 284 E CA -0.355 56.040 56.400 -0.009 0.000 0.893 284 E CB 1.181 30.800 29.700 -0.135 0.000 1.076 284 E HN 0.115 nan 8.360 nan 0.000 0.414 285 E N 2.303 122.465 120.200 -0.063 0.000 2.081 285 E HA 0.240 4.590 4.350 0.000 0.000 0.276 285 E C -1.013 175.565 176.600 -0.036 0.000 0.950 285 E CA -0.447 55.952 56.400 -0.001 0.000 0.776 285 E CB 0.402 30.096 29.700 -0.010 0.000 1.094 285 E HN 0.350 nan 8.360 nan 0.000 0.402 286 F N 2.869 122.906 119.950 0.145 0.000 2.139 286 F HA 0.183 4.710 4.527 0.000 0.000 0.273 286 F C 1.454 177.326 175.800 0.120 0.000 1.058 286 F CA 0.114 58.218 58.000 0.173 0.000 1.149 286 F CB 0.540 39.747 39.000 0.344 0.000 1.739 286 F HN 0.430 nan 8.300 nan 0.000 0.536 287 K N -1.039 119.626 120.400 0.442 0.000 2.574 287 K HA 0.183 4.503 4.320 0.000 0.000 0.215 287 K C -1.243 175.476 176.600 0.199 0.000 1.485 287 K CA -0.052 56.380 56.287 0.241 0.000 1.006 287 K CB 0.270 32.885 32.500 0.191 0.000 1.254 287 K HN 0.464 nan 8.250 nan 0.000 0.580 288 E N 0.973 121.309 120.200 0.225 0.000 2.649 288 E HA 0.611 4.961 4.350 0.000 0.000 0.310 288 E C -0.892 175.815 176.600 0.179 0.000 1.036 288 E CA -0.896 55.599 56.400 0.158 0.000 0.772 288 E CB 1.226 30.980 29.700 0.091 0.000 1.513 288 E HN 0.169 nan 8.360 nan 0.000 0.384 289 A N 3.368 126.349 122.820 0.268 0.000 2.536 289 A HA 0.364 4.684 4.320 0.000 0.000 0.234 289 A C -0.075 177.662 177.584 0.255 0.000 1.076 289 A CA 0.378 52.643 52.037 0.380 0.000 0.769 289 A CB 0.357 19.525 19.000 0.281 0.000 1.020 289 A HN 0.669 nan 8.150 nan 0.000 0.508 290 K N 0.608 121.155 120.400 0.245 0.000 2.615 290 K HA 0.439 4.759 4.320 0.000 0.000 0.291 290 K C -3.027 173.611 176.600 0.064 0.000 1.017 290 K CA -1.625 54.707 56.287 0.074 0.000 0.882 290 K CB 1.674 34.129 32.500 -0.075 0.000 1.522 290 K HN 0.364 nan 8.250 nan 0.000 0.412 291 P HA 0.070 nan 4.420 nan 0.000 0.271 291 P C -0.596 176.679 177.300 -0.040 0.000 1.238 291 P CA 0.600 63.694 63.100 -0.009 0.000 0.794 291 P CB 0.314 31.984 31.700 -0.050 0.000 0.959 292 G N -0.655 108.130 108.800 -0.025 0.000 2.850 292 G HA2 0.371 4.331 3.960 0.000 0.000 0.686 292 G HA3 0.371 4.331 3.960 0.000 0.000 0.686 292 G C 0.136 175.042 174.900 0.010 0.000 1.164 292 G CA -0.016 45.060 45.100 -0.040 0.000 0.826 292 G HN 0.951 nan 8.290 nan 0.000 0.586 293 G N 0.097 108.928 108.800 0.052 0.000 2.796 293 G HA2 0.224 4.184 3.960 0.000 0.000 0.226 293 G HA3 0.224 4.184 3.960 0.000 0.000 0.226 293 G C 0.009 175.022 174.900 0.190 0.000 1.381 293 G CA 0.216 45.426 45.100 0.184 0.000 0.867 293 G HN 2.174 nan 8.290 nan 0.000 0.552 294 L N -0.680 120.644 121.223 0.168 0.000 2.346 294 L HA 0.903 5.244 4.340 0.000 0.000 0.274 294 L C 0.030 176.821 176.870 -0.132 0.000 1.007 294 L CA -1.049 53.688 54.840 -0.173 0.000 0.818 294 L CB 1.834 43.401 42.059 -0.820 0.000 1.284 294 L HN 1.078 nan 8.230 nan 0.000 0.424 295 V N 3.507 123.263 119.914 -0.263 0.000 3.160 295 V HA 0.953 5.073 4.120 0.000 0.000 0.310 295 V C -1.109 174.776 176.094 -0.348 0.000 1.181 295 V CA -0.124 61.876 62.300 -0.500 0.000 1.047 295 V CB 2.320 33.700 31.823 -0.739 0.000 1.068 295 V HN 0.936 nan 8.190 nan 0.000 0.441 296 A N 4.371 126.987 122.820 -0.341 0.000 2.375 296 A HA 0.785 5.105 4.320 0.000 0.000 0.295 296 A C -1.317 176.143 177.584 -0.207 0.000 1.066 296 A CA -0.460 51.452 52.037 -0.208 0.000 0.722 296 A CB 1.086 20.039 19.000 -0.079 0.000 1.206 296 A HN 0.567 nan 8.150 nan 0.000 0.435 297 I N 2.435 122.885 120.570 -0.201 0.000 2.359 297 I HA 0.389 4.559 4.170 0.000 0.000 0.294 297 I C 1.095 177.128 176.117 -0.139 0.000 0.987 297 I CA 0.018 61.208 61.300 -0.183 0.000 1.225 297 I CB 1.175 39.040 38.000 -0.226 0.000 1.366 297 I HN 0.777 nan 8.210 nan 0.000 0.466 298 G N 4.654 113.384 108.800 -0.117 0.000 2.432 298 G HA2 0.573 4.534 3.960 0.000 0.000 0.257 298 G HA3 0.573 4.534 3.960 0.000 0.000 0.257 298 G C -0.146 174.672 174.900 -0.137 0.000 1.238 298 G CA 0.006 45.031 45.100 -0.125 0.000 0.838 298 G HN 0.697 nan 8.290 nan 0.000 0.547 299 T N -1.621 112.823 114.554 -0.184 0.000 2.754 299 T HA 0.399 4.749 4.350 0.000 0.000 0.296 299 T C -0.386 174.147 174.700 -0.279 0.000 1.205 299 T CA -0.646 61.368 62.100 -0.144 0.000 1.009 299 T CB 1.301 70.116 68.868 -0.089 0.000 1.368 299 T HN 0.350 nan 8.240 nan 0.000 0.509 300 Y N -0.202 120.048 120.300 -0.084 0.000 2.612 300 Y HA 0.474 5.024 4.550 0.000 0.000 0.250 300 Y C 0.698 176.563 175.900 -0.058 0.000 1.175 300 Y CA -0.736 57.322 58.100 -0.069 0.000 1.205 300 Y CB 0.242 38.660 38.460 -0.069 0.000 1.201 300 Y HN 0.258 nan 8.280 nan 0.000 0.532 301 L N 0.654 121.900 121.223 0.038 0.000 2.476 301 L HA -0.001 4.339 4.340 0.000 0.000 0.264 301 L C 0.401 177.275 176.870 0.007 0.000 1.224 301 L CA -0.039 54.812 54.840 0.019 0.000 0.821 301 L CB 0.406 42.456 42.059 -0.014 0.000 1.101 301 L HN 0.152 nan 8.230 nan 0.000 0.488 302 D N 2.008 122.420 120.400 0.019 0.000 2.346 302 D HA 0.089 4.729 4.640 0.000 0.000 0.260 302 D C -1.707 174.593 176.300 -0.001 0.000 1.252 302 D CA -1.642 52.367 54.000 0.015 0.000 0.895 302 D CB 1.216 42.037 40.800 0.036 0.000 1.097 302 D HN 0.119 nan 8.370 nan 0.000 0.489 303 P HA -0.172 nan 4.420 nan 0.000 0.218 303 P C 1.093 178.393 177.300 0.001 0.000 1.146 303 P CA 0.990 64.081 63.100 -0.015 0.000 0.820 303 P CB 0.156 31.843 31.700 -0.022 0.000 0.778 304 S N -0.903 114.804 115.700 0.012 0.000 2.420 304 S HA -0.126 4.344 4.470 0.000 0.000 0.237 304 S C 1.710 176.316 174.600 0.010 0.000 1.023 304 S CA 0.991 59.202 58.200 0.018 0.000 0.991 304 S CB -0.876 62.341 63.200 0.027 0.000 0.792 304 S HN 0.225 nan 8.310 nan 0.000 0.488 305 L N 1.036 122.261 121.223 0.004 0.000 2.270 305 L HA -0.017 4.323 4.340 0.000 0.000 0.210 305 L C 2.731 179.587 176.870 -0.023 0.000 1.104 305 L CA 1.415 56.254 54.840 -0.003 0.000 0.804 305 L CB -0.922 41.138 42.059 0.001 0.000 0.937 305 L HN 0.477 nan 8.230 nan 0.000 0.450 306 T N -3.507 111.026 114.554 -0.034 0.000 3.010 306 T HA -0.062 4.288 4.350 0.000 0.000 0.252 306 T C 1.109 175.778 174.700 -0.052 0.000 1.047 306 T CA -0.208 61.850 62.100 -0.070 0.000 1.140 306 T CB -0.006 68.813 68.868 -0.082 0.000 0.885 306 T HN 0.017 nan 8.240 nan 0.000 0.464 307 K N 2.135 122.533 120.400 -0.004 0.000 2.569 307 K HA 0.127 4.447 4.320 0.000 0.000 0.280 307 K C 0.486 177.100 176.600 0.023 0.000 0.984 307 K CA 0.799 57.105 56.287 0.032 0.000 1.064 307 K CB -0.348 32.172 32.500 0.033 0.000 0.866 307 K HN 0.651 nan 8.250 nan 0.000 0.492 308 A N 4.496 127.350 122.820 0.057 0.000 2.876 308 A HA -0.146 4.174 4.320 0.000 0.000 0.287 308 A C -0.106 177.481 177.584 0.005 0.000 1.455 308 A CA 1.027 53.091 52.037 0.045 0.000 0.744 308 A CB -1.953 17.065 19.000 0.030 0.000 1.041 308 A HN 1.036 nan 8.150 nan 0.000 0.500 309 D N -1.533 118.848 120.400 -0.032 0.000 2.702 309 D HA -0.238 4.402 4.640 0.000 0.000 0.233 309 D C 0.813 177.062 176.300 -0.085 0.000 1.164 309 D CA 1.597 55.534 54.000 -0.104 0.000 0.638 309 D CB -1.126 39.636 40.800 -0.064 0.000 1.041 309 D HN 0.856 nan 8.370 nan 0.000 0.422 310 N N 0.141 118.796 118.700 -0.074 0.000 2.039 310 N HA -0.107 4.633 4.740 0.000 0.000 0.193 310 N C 1.659 177.135 175.510 -0.056 0.000 1.044 310 N CA 1.318 54.341 53.050 -0.046 0.000 0.847 310 N CB -0.223 38.247 38.487 -0.029 0.000 1.030 310 N HN 0.458 nan 8.380 nan 0.000 0.422 311 L N 0.514 121.685 121.223 -0.087 0.000 2.551 311 L HA 0.080 4.420 4.340 0.000 0.000 0.228 311 L C 0.721 177.521 176.870 -0.117 0.000 1.153 311 L CA -0.342 54.442 54.840 -0.093 0.000 0.851 311 L CB -0.709 41.283 42.059 -0.111 0.000 0.959 311 L HN 0.239 nan 8.230 nan 0.000 0.451 312 L N 0.596 121.741 121.223 -0.129 0.000 2.485 312 L HA 0.399 4.740 4.340 0.000 0.000 0.275 312 L C 1.061 177.864 176.870 -0.112 0.000 1.207 312 L CA 1.096 55.855 54.840 -0.134 0.000 0.855 312 L CB 0.445 42.425 42.059 -0.132 0.000 1.114 312 L HN 0.239 nan 8.230 nan 0.000 0.485 313 G N 1.911 110.644 108.800 -0.111 0.000 2.175 313 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 313 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 313 G C 0.495 175.329 174.900 -0.110 0.000 0.982 313 G CA 0.306 45.344 45.100 -0.103 0.000 0.641 313 G HN 0.926 nan 8.290 nan 0.000 0.527 314 S N -0.856 114.773 115.700 -0.118 0.000 2.414 314 S HA 0.847 5.317 4.470 0.000 0.000 0.267 314 S C 0.156 174.684 174.600 -0.120 0.000 1.165 314 S CA 0.336 58.463 58.200 -0.122 0.000 1.028 314 S CB 1.047 64.175 63.200 -0.120 0.000 1.154 314 S HN 1.232 nan 8.310 nan 0.000 0.472 315 I N 0.584 121.074 120.570 -0.133 0.000 2.715 315 I HA 0.340 4.510 4.170 0.000 0.000 0.288 315 I C -2.037 173.978 176.117 -0.170 0.000 1.371 315 I CA -0.587 60.609 61.300 -0.173 0.000 1.056 315 I CB 0.883 38.775 38.000 -0.179 0.000 1.339 315 I HN 0.364 nan 8.210 nan 0.000 0.425 316 I N 6.391 126.833 120.570 -0.214 0.000 2.325 316 I HA 0.366 4.537 4.170 0.000 0.000 0.291 316 I C 0.414 176.464 176.117 -0.111 0.000 1.019 316 I CA 0.228 61.401 61.300 -0.211 0.000 1.302 316 I CB 1.193 38.969 38.000 -0.373 0.000 1.401 316 I HN 0.660 nan 8.210 nan 0.000 0.485 317 T N 6.229 120.776 114.554 -0.012 0.000 2.888 317 T HA 0.558 4.908 4.350 0.000 0.000 0.288 317 T C -0.377 174.420 174.700 0.162 0.000 1.063 317 T CA -0.563 61.593 62.100 0.094 0.000 1.010 317 T CB 1.426 70.295 68.868 0.001 0.000 1.214 317 T HN 0.279 nan 8.240 nan 0.000 0.533 318 L N 2.312 123.620 121.223 0.142 0.000 2.473 318 L HA 0.490 4.830 4.340 0.000 0.000 0.268 318 L C 1.966 178.892 176.870 0.094 0.000 1.215 318 L CA 0.946 55.853 54.840 0.112 0.000 0.823 318 L CB 0.219 42.292 42.059 0.023 0.000 1.099 318 L HN 0.936 nan 8.230 nan 0.000 0.483 319 A N 1.564 124.445 122.820 0.102 0.000 1.909 319 A HA -0.223 4.097 4.320 0.000 0.000 0.221 319 A C 0.161 177.833 177.584 0.147 0.000 1.223 319 A CA 2.316 54.448 52.037 0.158 0.000 0.658 319 A CB -1.050 18.064 19.000 0.190 0.000 0.831 319 A HN 0.854 nan 8.150 nan 0.000 0.462 320 D N -3.125 117.332 120.400 0.096 0.000 2.855 320 D HA 0.714 5.354 4.640 0.000 0.000 0.241 320 D C -0.581 175.747 176.300 0.047 0.000 1.277 320 D CA 0.380 54.421 54.000 0.069 0.000 0.918 320 D CB 1.300 42.134 40.800 0.058 0.000 1.462 320 D HN 0.636 nan 8.370 nan 0.000 0.559 321 A N 1.368 124.214 122.820 0.045 0.000 2.536 321 A HA 0.606 4.926 4.320 0.000 0.000 0.293 321 A C -1.143 176.469 177.584 0.046 0.000 1.119 321 A CA -1.027 51.032 52.037 0.037 0.000 0.654 321 A CB 1.004 20.020 19.000 0.027 0.000 1.291 321 A HN 0.539 nan 8.150 nan 0.000 0.439 322 E N 0.674 120.903 120.200 0.048 0.000 1.833 322 E HA 0.302 4.652 4.350 0.000 0.000 0.258 322 E C -0.376 176.275 176.600 0.085 0.000 1.257 322 E CA 0.068 56.504 56.400 0.060 0.000 1.003 322 E CB -0.262 29.472 29.700 0.058 0.000 1.068 322 E HN 0.922 nan 8.360 nan 0.000 0.422 323 V N 2.310 122.272 119.914 0.080 0.000 2.260 323 V HA 0.420 4.540 4.120 0.000 0.000 0.263 323 V C -2.517 173.630 176.094 0.089 0.000 1.036 323 V CA -2.323 60.036 62.300 0.098 0.000 0.874 323 V CB 0.320 32.189 31.823 0.076 0.000 1.116 323 V HN 0.405 nan 8.190 nan 0.000 0.454 324 P HA 0.235 nan 4.420 nan 0.000 0.265 324 P C -0.308 177.028 177.300 0.060 0.000 1.222 324 P CA 0.368 63.509 63.100 0.068 0.000 0.767 324 P CB 1.074 32.806 31.700 0.053 0.000 0.801 325 V N 5.751 125.696 119.914 0.051 0.000 2.347 325 V HA 0.352 4.472 4.120 0.000 0.000 0.280 325 V C 0.170 176.281 176.094 0.027 0.000 1.021 325 V CA -0.430 61.881 62.300 0.018 0.000 0.847 325 V CB 0.990 32.823 31.823 0.016 0.000 0.990 325 V HN 0.341 nan 8.190 nan 0.000 0.444 326 L N 3.521 124.729 121.223 -0.025 0.000 2.362 326 L HA 0.443 4.783 4.340 0.000 0.000 0.275 326 L C -0.087 176.769 176.870 -0.024 0.000 0.998 326 L CA -0.323 54.532 54.840 0.026 0.000 0.820 326 L CB 2.265 44.334 42.059 0.017 0.000 1.270 326 L HN 0.648 nan 8.230 nan 0.000 0.415 327 W N 1.614 122.915 121.300 0.001 0.000 3.256 327 W HA 0.095 4.755 4.660 -0.000 0.000 0.269 327 W C -0.051 176.466 176.519 -0.005 0.000 1.310 327 W CA 0.008 57.355 57.345 0.002 0.000 1.673 327 W CB 0.279 29.750 29.460 0.018 0.000 1.115 327 W HN 0.513 nan 8.180 nan 0.000 0.686 328 N N 0.229 119.026 118.700 0.162 0.000 2.369 328 N HA 0.414 5.154 4.740 0.000 0.000 0.287 328 N C -1.048 174.484 175.510 0.037 0.000 1.067 328 N CA -0.689 52.416 53.050 0.092 0.000 0.888 328 N CB 1.906 40.451 38.487 0.097 0.000 1.616 328 N HN -0.112 nan 8.380 nan 0.000 0.482 329 I N -2.378 118.197 120.570 0.007 0.000 2.892 329 I HA 0.700 4.870 4.170 0.000 0.000 0.306 329 I C -0.829 175.279 176.117 -0.014 0.000 1.078 329 I CA -1.003 60.287 61.300 -0.016 0.000 1.032 329 I CB 2.703 40.676 38.000 -0.045 0.000 1.229 329 I HN 0.317 nan 8.210 nan 0.000 0.435 330 R N 5.550 126.039 120.500 -0.019 0.000 2.502 330 R HA 0.628 4.968 4.340 0.000 0.000 0.300 330 R C -1.515 174.776 176.300 -0.016 0.000 0.984 330 R CA -0.663 55.431 56.100 -0.010 0.000 0.882 330 R CB 1.690 31.988 30.300 -0.003 0.000 1.180 330 R HN 0.829 nan 8.270 nan 0.000 0.444 331 I N 1.403 121.974 120.570 0.001 0.000 2.533 331 I HA 0.439 4.610 4.170 0.000 0.000 0.290 331 I C -0.789 175.376 176.117 0.080 0.000 1.056 331 I CA -0.938 60.365 61.300 0.005 0.000 1.057 331 I CB 1.655 39.643 38.000 -0.021 0.000 1.240 331 I HN 0.621 nan 8.210 nan 0.000 0.423 332 K N 5.253 125.661 120.400 0.012 0.000 2.219 332 K HA 0.407 4.727 4.320 0.000 0.000 0.258 332 K C -1.272 175.316 176.600 -0.020 0.000 1.008 332 K CA 0.198 56.463 56.287 -0.037 0.000 0.928 332 K CB 0.764 33.188 32.500 -0.128 0.000 0.983 332 K HN 0.752 nan 8.250 nan 0.000 0.484 333 Y N -1.407 118.735 120.300 -0.264 0.000 2.930 333 Y HA 0.373 4.923 4.550 0.000 0.000 0.336 333 Y C -1.772 173.918 175.900 -0.351 0.000 1.416 333 Y CA -1.261 56.618 58.100 -0.368 0.000 1.091 333 Y CB 1.183 39.495 38.460 -0.246 0.000 1.631 333 Y HN 0.719 nan 8.280 nan 0.000 0.436 334 N N 1.090 119.685 118.700 -0.176 0.000 3.547 334 N HA 0.352 5.092 4.740 0.000 0.000 0.203 334 N C -1.976 173.552 175.510 0.031 0.000 1.410 334 N CA -0.613 52.360 53.050 -0.128 0.000 0.811 334 N CB 0.652 39.003 38.487 -0.227 0.000 1.665 334 N HN 0.732 nan 8.380 nan 0.000 0.686 335 L N 0.181 121.512 121.223 0.180 0.000 2.475 335 L HA 0.566 4.906 4.340 0.000 0.000 0.253 335 L C 0.410 177.355 176.870 0.126 0.000 1.198 335 L CA -0.508 54.417 54.840 0.142 0.000 0.814 335 L CB -0.156 41.974 42.059 0.119 0.000 1.134 335 L HN 0.193 nan 8.230 nan 0.000 0.478 336 L N 0.015 121.314 121.223 0.128 0.000 2.540 336 L HA 0.281 4.621 4.340 0.000 0.000 0.215 336 L C 1.120 178.044 176.870 0.090 0.000 1.204 336 L CA 0.607 55.518 54.840 0.118 0.000 0.841 336 L CB -0.261 41.873 42.059 0.125 0.000 1.420 336 L HN 0.796 nan 8.230 nan 0.000 0.519 337 E N -1.257 118.991 120.200 0.080 0.000 2.676 337 E HA 0.248 4.598 4.350 0.000 0.000 0.225 337 E C -0.494 176.138 176.600 0.054 0.000 0.944 337 E CA -0.179 56.258 56.400 0.061 0.000 1.156 337 E CB 0.704 30.436 29.700 0.054 0.000 1.117 337 E HN 0.241 nan 8.360 nan 0.000 0.523 338 R N 0.768 121.306 120.500 0.062 0.000 2.522 338 R HA 0.487 4.827 4.340 0.000 0.000 0.283 338 R C -2.042 174.295 176.300 0.062 0.000 1.074 338 R CA -0.743 55.390 56.100 0.055 0.000 0.925 338 R CB 1.810 32.142 30.300 0.053 0.000 1.205 338 R HN -0.004 nan 8.270 nan 0.000 0.436 339 V N 6.962 126.906 119.914 0.050 0.000 2.357 339 V HA 0.666 4.787 4.120 0.000 0.000 0.284 339 V C -0.540 175.580 176.094 0.042 0.000 1.018 339 V CA -0.419 61.911 62.300 0.051 0.000 0.841 339 V CB 1.435 33.283 31.823 0.043 0.000 0.991 339 V HN 0.633 nan 8.190 nan 0.000 0.437 340 V N 5.128 125.072 119.914 0.049 0.000 2.837 340 V HA 1.125 5.245 4.120 0.000 0.000 0.310 340 V C 0.537 176.647 176.094 0.026 0.000 1.059 340 V CA 0.592 62.915 62.300 0.038 0.000 1.004 340 V CB 0.884 32.737 31.823 0.050 0.000 1.045 340 V HN 1.347 nan 8.190 nan 0.000 0.465 341 G N 0.909 109.718 108.800 0.015 0.000 2.601 341 G HA2 0.574 4.534 3.960 0.000 0.000 0.080 341 G HA3 0.574 4.534 3.960 0.000 0.000 0.080 341 G C -0.078 174.826 174.900 0.007 0.000 1.046 341 G CA -0.064 45.041 45.100 0.010 0.000 1.143 341 G HN 1.635 nan 8.290 nan 0.000 0.507 342 A N 0.354 123.179 122.820 0.008 0.000 2.498 342 A HA 0.595 4.915 4.320 0.000 0.000 0.239 342 A C 1.131 178.717 177.584 0.004 0.000 1.068 342 A CA 1.752 53.793 52.037 0.008 0.000 0.766 342 A CB -0.379 18.626 19.000 0.008 0.000 1.003 342 A HN 1.278 nan 8.150 nan 0.000 0.497 343 K N -0.591 119.810 120.400 0.002 0.000 1.751 343 K HA -0.253 4.067 4.320 0.000 0.000 0.134 343 K C 0.275 176.874 176.600 -0.001 0.000 1.167 343 K CA 2.191 58.478 56.287 -0.000 0.000 0.330 343 K CB -0.848 31.652 32.500 0.000 0.000 0.663 343 K HN 0.869 nan 8.250 nan 0.000 0.817 344 E N 0.814 121.015 120.200 0.001 0.000 2.320 344 E HA 0.376 4.726 4.350 0.000 0.000 0.264 344 E C -0.806 175.799 176.600 0.008 0.000 0.923 344 E CA -0.601 55.801 56.400 0.003 0.000 0.796 344 E CB 1.164 30.865 29.700 0.002 0.000 1.262 344 E HN 0.352 nan 8.360 nan 0.000 0.428 345 M N 1.925 121.532 119.600 0.013 0.000 2.250 345 M HA 0.216 4.696 4.480 0.000 0.000 0.337 345 M C -0.604 175.705 176.300 0.016 0.000 1.161 345 M CA -0.250 55.062 55.300 0.020 0.000 1.088 345 M CB 0.154 32.771 32.600 0.028 0.000 1.639 345 M HN 0.411 nan 8.290 nan 0.000 0.447 346 L N 2.962 124.196 121.223 0.017 0.000 2.365 346 L HA 0.550 4.890 4.340 0.000 0.000 0.267 346 L C -0.611 176.269 176.870 0.017 0.000 1.033 346 L CA -0.378 54.469 54.840 0.013 0.000 0.802 346 L CB 1.315 43.378 42.059 0.008 0.000 1.267 346 L HN 0.611 nan 8.230 nan 0.000 0.457 347 K N 2.847 123.255 120.400 0.013 0.000 2.262 347 K HA 0.346 4.666 4.320 0.000 0.000 0.282 347 K C -0.957 175.653 176.600 0.016 0.000 1.066 347 K CA -0.334 55.963 56.287 0.016 0.000 0.901 347 K CB 1.166 33.673 32.500 0.012 0.000 1.089 347 K HN 0.439 nan 8.250 nan 0.000 0.476 348 V N 3.590 123.518 119.914 0.023 0.000 2.370 348 V HA 0.161 4.281 4.120 0.000 0.000 0.279 348 V C -0.660 175.449 176.094 0.025 0.000 1.029 348 V CA -0.689 61.625 62.300 0.023 0.000 0.870 348 V CB 0.984 32.827 31.823 0.033 0.000 0.984 348 V HN 0.598 nan 8.190 nan 0.000 0.451 349 D N 7.654 128.065 120.400 0.018 0.000 2.344 349 D HA 0.390 5.030 4.640 0.000 0.000 0.244 349 D C -2.221 174.094 176.300 0.025 0.000 1.134 349 D CA -0.890 53.122 54.000 0.020 0.000 0.930 349 D CB 0.565 41.372 40.800 0.012 0.000 1.175 349 D HN 0.470 nan 8.370 nan 0.000 0.437 350 P HA 0.056 nan 4.420 nan 0.000 0.271 350 P C -0.061 177.251 177.300 0.021 0.000 1.244 350 P CA -0.566 62.559 63.100 0.042 0.000 0.793 350 P CB 0.275 32.009 31.700 0.057 0.000 0.984 351 I N -1.323 119.248 120.570 0.001 0.000 2.821 351 I HA 0.013 4.183 4.170 0.000 0.000 0.294 351 I C 0.116 176.228 176.117 -0.009 0.000 1.210 351 I CA 0.632 61.910 61.300 -0.036 0.000 1.430 351 I CB -0.676 37.245 38.000 -0.131 0.000 1.356 351 I HN 0.329 nan 8.210 nan 0.000 0.563 352 R N 4.648 125.144 120.500 -0.006 0.000 2.540 352 R HA 0.719 5.059 4.340 0.000 0.000 0.287 352 R C -0.018 176.283 176.300 0.003 0.000 0.980 352 R CA -0.749 55.353 56.100 0.003 0.000 0.966 352 R CB 1.581 31.883 30.300 0.004 0.000 1.106 352 R HN 0.888 nan 8.270 nan 0.000 0.480 353 A N 1.548 124.372 122.820 0.007 0.000 2.407 353 A HA 0.157 4.477 4.320 0.000 0.000 0.248 353 A C 0.579 178.170 177.584 0.012 0.000 1.082 353 A CA 0.019 52.061 52.037 0.009 0.000 0.785 353 A CB 0.247 19.254 19.000 0.011 0.000 1.020 353 A HN 0.929 nan 8.150 nan 0.000 0.489 354 K N -0.694 119.715 120.400 0.015 0.000 3.209 354 K HA -0.159 4.161 4.320 0.000 0.000 0.289 354 K C -0.061 176.556 176.600 0.027 0.000 1.191 354 K CA 1.337 57.636 56.287 0.020 0.000 0.851 354 K CB -0.635 31.876 32.500 0.018 0.000 1.242 354 K HN 0.814 nan 8.250 nan 0.000 0.480 355 E N 1.068 121.284 120.200 0.027 0.000 2.242 355 E HA 0.150 4.500 4.350 0.000 0.000 0.275 355 E C -0.929 175.712 176.600 0.069 0.000 1.002 355 E CA -0.048 56.376 56.400 0.040 0.000 0.841 355 E CB 1.721 31.439 29.700 0.029 0.000 1.109 355 E HN 0.204 nan 8.360 nan 0.000 0.394 356 T N 4.612 119.234 114.554 0.114 0.000 2.727 356 T HA 0.474 4.824 4.350 0.000 0.000 0.298 356 T C -0.062 174.839 174.700 0.335 0.000 0.942 356 T CA -0.431 61.780 62.100 0.186 0.000 0.997 356 T CB -0.334 68.669 68.868 0.225 0.000 0.917 356 T HN 0.288 nan 8.240 nan 0.000 0.487 357 L N 4.334 125.682 121.223 0.208 0.000 2.331 357 L HA 0.639 4.979 4.340 0.000 0.000 0.268 357 L C 0.245 177.037 176.870 -0.131 0.000 1.015 357 L CA -1.247 53.731 54.840 0.229 0.000 0.807 357 L CB 1.923 44.034 42.059 0.087 0.000 1.293 357 L HN 0.524 nan 8.230 nan 0.000 0.451 358 M N 2.415 121.823 119.600 -0.320 0.000 2.101 358 M HA 0.392 4.872 4.480 0.000 0.000 0.340 358 M C -1.530 174.604 176.300 -0.277 0.000 1.057 358 M CA -0.647 54.290 55.300 -0.604 0.000 0.984 358 M CB 0.798 32.765 32.600 -1.055 0.000 1.560 358 M HN 0.264 nan 8.290 nan 0.000 0.435 359 L N 3.901 124.981 121.223 -0.239 0.000 2.280 359 L HA 0.447 4.788 4.340 0.000 0.000 0.287 359 L C -0.497 176.288 176.870 -0.141 0.000 1.023 359 L CA -0.156 54.594 54.840 -0.151 0.000 0.819 359 L CB 1.369 43.351 42.059 -0.128 0.000 1.212 359 L HN 0.666 nan 8.230 nan 0.000 0.420 360 S N 2.986 118.626 115.700 -0.101 0.000 2.420 360 S HA 0.462 4.932 4.470 0.000 0.000 0.313 360 S C 0.149 174.717 174.600 -0.053 0.000 1.079 360 S CA -0.447 57.706 58.200 -0.080 0.000 1.104 360 S CB 1.454 64.618 63.200 -0.060 0.000 0.969 360 S HN 0.296 nan 8.310 nan 0.000 0.471 361 V N 4.105 123.987 119.914 -0.052 0.000 2.259 361 V HA 0.556 4.676 4.120 0.000 0.000 0.267 361 V C 1.220 177.330 176.094 0.028 0.000 1.051 361 V CA 0.220 62.499 62.300 -0.035 0.000 0.830 361 V CB -0.344 31.442 31.823 -0.061 0.000 1.080 361 V HN 1.151 nan 8.190 nan 0.000 0.467 362 G N 4.569 113.393 108.800 0.041 0.000 2.815 362 G HA2 -0.401 3.559 3.960 0.000 0.000 0.326 362 G HA3 -0.401 3.559 3.960 0.000 0.000 0.326 362 G C 1.323 176.248 174.900 0.042 0.000 1.191 362 G CA 0.961 46.113 45.100 0.087 0.000 0.965 362 G HN 0.915 nan 8.290 nan 0.000 0.564 363 S N 0.929 116.655 115.700 0.043 0.000 2.558 363 S HA 0.436 4.906 4.470 0.000 0.000 0.217 363 S C 1.105 175.681 174.600 -0.041 0.000 0.975 363 S CA 1.153 59.344 58.200 -0.014 0.000 0.912 363 S CB -0.485 62.693 63.200 -0.038 0.000 0.776 363 S HN 1.676 nan 8.310 nan 0.000 0.526 364 S N -0.187 115.492 115.700 -0.035 0.000 2.664 364 S HA 0.727 5.197 4.470 0.000 0.000 0.304 364 S C -0.697 173.851 174.600 -0.087 0.000 1.099 364 S CA -0.624 57.532 58.200 -0.072 0.000 1.003 364 S CB 1.765 64.916 63.200 -0.082 0.000 1.092 364 S HN 0.100 nan 8.310 nan 0.000 0.525 365 T N 1.703 116.187 114.554 -0.117 0.000 3.160 365 T HA 0.399 4.749 4.350 0.000 0.000 0.346 365 T C -1.029 173.561 174.700 -0.183 0.000 1.027 365 T CA -0.457 61.556 62.100 -0.145 0.000 1.287 365 T CB 0.819 69.603 68.868 -0.140 0.000 0.997 365 T HN 0.682 nan 8.240 nan 0.000 0.518 366 T N 4.089 118.528 114.554 -0.191 0.000 2.829 366 T HA 0.575 4.926 4.350 0.000 0.000 0.282 366 T C 0.018 174.575 174.700 -0.238 0.000 0.990 366 T CA -0.875 61.105 62.100 -0.200 0.000 1.028 366 T CB 0.631 69.386 68.868 -0.189 0.000 0.951 366 T HN 0.358 nan 8.240 nan 0.000 0.460 367 L N 1.409 122.492 121.223 -0.234 0.000 2.265 367 L HA 0.850 5.190 4.340 0.000 0.000 0.288 367 L C 0.439 177.243 176.870 -0.111 0.000 1.058 367 L CA -0.684 54.006 54.840 -0.249 0.000 0.809 367 L CB -0.087 41.827 42.059 -0.242 0.000 1.179 367 L HN 0.719 nan 8.230 nan 0.000 0.429 368 G N 2.651 111.400 108.800 -0.086 0.000 2.605 368 G HA2 0.769 4.729 3.960 0.000 0.000 0.296 368 G HA3 0.769 4.729 3.960 0.000 0.000 0.296 368 G C -1.295 173.614 174.900 0.015 0.000 1.304 368 G CA -0.754 44.333 45.100 -0.021 0.000 0.941 368 G HN 0.450 nan 8.290 nan 0.000 0.475 369 I N 0.771 121.363 120.570 0.035 0.000 2.339 369 I HA 0.282 4.452 4.170 0.000 0.000 0.290 369 I C 0.533 176.665 176.117 0.025 0.000 0.994 369 I CA -0.972 60.353 61.300 0.042 0.000 1.191 369 I CB 1.731 39.763 38.000 0.052 0.000 1.343 369 I HN 0.228 nan 8.210 nan 0.000 0.458 370 V N 6.718 126.640 119.914 0.012 0.000 2.458 370 V HA 0.046 4.166 4.120 0.000 0.000 0.287 370 V C 1.235 177.334 176.094 0.009 0.000 1.009 370 V CA 0.844 63.143 62.300 -0.003 0.000 1.091 370 V CB 0.596 32.404 31.823 -0.025 0.000 0.960 370 V HN 1.010 nan 8.190 nan 0.000 0.476 371 T N 2.065 116.626 114.554 0.012 0.000 3.122 371 T HA 0.329 4.680 4.350 0.000 0.000 0.250 371 T C 0.301 175.009 174.700 0.014 0.000 1.067 371 T CA 0.301 62.411 62.100 0.017 0.000 0.966 371 T CB -0.393 68.489 68.868 0.023 0.000 1.002 371 T HN 1.399 nan 8.240 nan 0.000 0.542 372 S N 0.194 115.901 115.700 0.012 0.000 2.639 372 S HA 0.459 4.929 4.470 0.000 0.000 0.319 372 S C -1.059 173.553 174.600 0.020 0.000 0.991 372 S CA -0.827 57.383 58.200 0.015 0.000 0.858 372 S CB 0.655 63.865 63.200 0.016 0.000 1.068 372 S HN 0.823 nan 8.310 nan 0.000 0.458 373 V N 0.879 120.809 119.914 0.026 0.000 2.581 373 V HA 0.949 5.069 4.120 0.000 0.000 0.303 373 V C -0.473 175.658 176.094 0.062 0.000 1.041 373 V CA -0.692 61.635 62.300 0.046 0.000 0.907 373 V CB 1.037 32.883 31.823 0.038 0.000 0.994 373 V HN 1.044 nan 8.190 nan 0.000 0.442 374 K N 2.242 122.703 120.400 0.103 0.000 2.126 374 K HA 0.547 4.868 4.320 0.000 0.000 0.245 374 K C 0.743 177.398 176.600 0.091 0.000 1.068 374 K CA -0.735 55.595 56.287 0.072 0.000 0.877 374 K CB 1.303 33.825 32.500 0.037 0.000 1.406 374 K HN 0.589 nan 8.250 nan 0.000 0.490 375 K N 0.455 120.854 120.400 -0.003 0.000 1.980 375 K HA -0.069 4.251 4.320 0.000 0.000 0.208 375 K C 0.379 176.787 176.600 -0.320 0.000 1.043 375 K CA 1.841 58.081 56.287 -0.078 0.000 0.938 375 K CB -0.075 32.374 32.500 -0.086 0.000 0.724 375 K HN 0.446 nan 8.250 nan 0.000 0.438 376 D N 0.504 120.701 120.400 -0.338 0.000 2.339 376 D HA 0.100 4.740 4.640 0.000 0.000 0.217 376 D C -0.510 175.479 176.300 -0.519 0.000 1.050 376 D CA 0.425 54.094 54.000 -0.551 0.000 0.856 376 D CB 0.653 41.268 40.800 -0.309 0.000 0.922 376 D HN 0.280 nan 8.370 nan 0.000 0.518 377 E N -0.064 120.047 120.200 -0.149 0.000 2.390 377 E HA 0.462 4.812 4.350 0.000 0.000 0.280 377 E C -1.280 175.499 176.600 0.299 0.000 0.992 377 E CA -0.703 55.788 56.400 0.152 0.000 0.790 377 E CB 1.949 31.661 29.700 0.020 0.000 1.248 377 E HN -0.002 nan 8.360 nan 0.000 0.447 378 I N -1.031 119.665 120.570 0.211 0.000 3.181 378 I HA 0.563 4.733 4.170 0.000 0.000 0.311 378 I C -1.499 174.633 176.117 0.025 0.000 1.287 378 I CA -0.964 60.386 61.300 0.083 0.000 0.958 378 I CB 2.159 40.154 38.000 -0.008 0.000 1.294 378 I HN 0.532 nan 8.210 nan 0.000 0.467 379 E N 2.288 122.492 120.200 0.008 0.000 2.199 379 E HA 0.709 5.059 4.350 0.000 0.000 0.269 379 E C -1.816 174.781 176.600 -0.005 0.000 0.899 379 E CA -0.870 55.532 56.400 0.003 0.000 0.772 379 E CB 2.732 32.439 29.700 0.012 0.000 1.155 379 E HN 0.481 nan 8.360 nan 0.000 0.408 380 V N 2.741 122.650 119.914 -0.008 0.000 2.540 380 V HA 0.211 4.331 4.120 0.000 0.000 0.302 380 V C -0.306 175.797 176.094 0.016 0.000 1.035 380 V CA -0.759 61.536 62.300 -0.009 0.000 0.873 380 V CB 1.583 33.384 31.823 -0.035 0.000 0.992 380 V HN 0.866 nan 8.190 nan 0.000 0.428 381 E N 4.529 124.749 120.200 0.034 0.000 2.026 381 E HA 0.332 4.682 4.350 0.000 0.000 0.253 381 E C -0.571 176.076 176.600 0.078 0.000 1.056 381 E CA -0.762 55.681 56.400 0.072 0.000 0.927 381 E CB 0.369 30.114 29.700 0.075 0.000 1.172 381 E HN 0.598 nan 8.360 nan 0.000 0.445 382 L N 0.612 121.867 121.223 0.053 0.000 2.467 382 L HA 0.281 4.621 4.340 0.000 0.000 0.270 382 L C 1.281 178.192 176.870 0.068 0.000 1.205 382 L CA 0.061 54.903 54.840 0.002 0.000 0.828 382 L CB 0.522 42.526 42.059 -0.093 0.000 1.101 382 L HN 0.284 nan 8.230 nan 0.000 0.479 383 R N 0.284 120.801 120.500 0.027 0.000 2.246 383 R HA 0.206 4.547 4.340 0.000 0.000 0.199 383 R C 0.409 176.669 176.300 -0.066 0.000 0.984 383 R CA 0.236 56.408 56.100 0.121 0.000 1.015 383 R CB 0.250 30.612 30.300 0.103 0.000 0.930 383 R HN 0.776 nan 8.270 nan 0.000 0.475 384 R N 0.948 121.270 120.500 -0.298 0.000 2.513 384 R HA 0.342 4.682 4.340 0.000 0.000 0.301 384 R C -2.733 173.126 176.300 -0.734 0.000 0.968 384 R CA -2.413 53.364 56.100 -0.537 0.000 0.872 384 R CB 1.771 31.870 30.300 -0.334 0.000 1.177 384 R HN -0.100 nan 8.270 nan 0.000 0.444 385 P HA -0.056 nan 4.420 nan 0.000 0.264 385 P C -0.143 176.855 177.300 -0.503 0.000 1.229 385 P CA -0.013 62.535 63.100 -0.919 0.000 0.780 385 P CB 0.731 31.840 31.700 -0.985 0.000 0.808 386 V N 3.704 123.420 119.914 -0.330 0.000 3.051 386 V HA 0.373 4.493 4.120 0.000 0.000 0.306 386 V C 0.509 176.530 176.094 -0.121 0.000 1.083 386 V CA 0.019 62.203 62.300 -0.193 0.000 1.104 386 V CB 0.671 32.411 31.823 -0.139 0.000 1.027 386 V HN 0.605 nan 8.190 nan 0.000 0.483 387 A N 6.236 129.045 122.820 -0.018 0.000 3.047 387 A HA 0.604 4.924 4.320 0.000 0.000 0.337 387 A C -0.224 177.502 177.584 0.237 0.000 1.143 387 A CA -0.458 51.623 52.037 0.073 0.000 0.905 387 A CB -0.045 18.992 19.000 0.062 0.000 1.088 387 A HN 0.782 nan 8.150 nan 0.000 0.488 388 V N 0.172 120.143 119.914 0.096 0.000 3.484 388 V HA 0.082 4.202 4.120 0.000 0.000 0.304 388 V C 1.037 177.263 176.094 0.220 0.000 1.116 388 V CA 1.609 63.907 62.300 -0.003 0.000 1.187 388 V CB 0.130 31.892 31.823 -0.101 0.000 1.062 388 V HN 1.167 nan 8.190 nan 0.000 0.489 389 W N -0.368 120.924 121.300 -0.015 0.000 0.991 389 W HA 0.512 5.172 4.660 0.000 0.000 0.154 389 W C -0.141 176.375 176.519 -0.005 0.000 0.676 389 W CA 0.298 57.638 57.345 -0.008 0.000 0.588 389 W CB -0.178 29.279 29.460 -0.006 0.000 0.741 389 W HN 0.546 nan 8.180 nan 0.000 0.435 390 S N 1.054 116.487 115.700 -0.444 0.000 2.546 390 S HA 0.243 4.713 4.470 0.000 0.000 0.272 390 S C -0.241 174.201 174.600 -0.264 0.000 1.140 390 S CA -0.396 57.641 58.200 -0.272 0.000 0.920 390 S CB 1.148 64.197 63.200 -0.252 0.000 1.083 390 S HN 0.235 nan 8.310 nan 0.000 0.476 391 N N 2.774 121.394 118.700 -0.133 0.000 2.609 391 N HA 0.045 4.785 4.740 0.000 0.000 0.190 391 N C 0.820 176.267 175.510 -0.105 0.000 1.157 391 N CA 0.610 53.596 53.050 -0.107 0.000 0.918 391 N CB -0.096 38.356 38.487 -0.058 0.000 0.978 391 N HN 0.612 nan 8.380 nan 0.000 0.448 392 N N -0.652 117.973 118.700 -0.126 0.000 2.197 392 N HA 0.166 4.906 4.740 0.000 0.000 0.201 392 N C -0.378 175.068 175.510 -0.106 0.000 1.148 392 N CA -0.327 52.676 53.050 -0.079 0.000 0.883 392 N CB 0.822 39.288 38.487 -0.035 0.000 1.012 392 N HN 0.100 nan 8.380 nan 0.000 0.507 393 I N 2.015 122.443 120.570 -0.237 0.000 2.815 393 I HA -0.071 4.099 4.170 0.000 0.000 0.291 393 I C 0.397 176.433 176.117 -0.135 0.000 1.209 393 I CA 0.480 61.609 61.300 -0.286 0.000 1.431 393 I CB 0.322 37.951 38.000 -0.618 0.000 1.351 393 I HN -0.046 nan 8.210 nan 0.000 0.585 394 R N 3.286 123.749 120.500 -0.062 0.000 2.393 394 R HA 0.468 4.809 4.340 0.000 0.000 0.310 394 R C -0.345 175.963 176.300 0.013 0.000 0.968 394 R CA -0.541 55.582 56.100 0.038 0.000 0.867 394 R CB 1.802 32.159 30.300 0.096 0.000 1.124 394 R HN 0.573 nan 8.270 nan 0.000 0.450 395 T N 1.821 116.397 114.554 0.037 0.000 2.829 395 T HA 0.395 4.745 4.350 0.000 0.000 0.280 395 T C -0.685 174.049 174.700 0.055 0.000 0.999 395 T CA -0.594 61.511 62.100 0.009 0.000 0.983 395 T CB 1.153 69.999 68.868 -0.037 0.000 0.968 395 T HN 0.182 nan 8.240 nan 0.000 0.446 396 V N 6.801 126.732 119.914 0.029 0.000 2.407 396 V HA 0.471 4.591 4.120 0.000 0.000 0.278 396 V C 0.156 176.257 176.094 0.012 0.000 1.037 396 V CA -0.666 61.664 62.300 0.049 0.000 0.900 396 V CB 1.076 32.918 31.823 0.032 0.000 0.983 396 V HN 0.766 nan 8.190 nan 0.000 0.459 397 I N 4.052 124.640 120.570 0.030 0.000 2.359 397 I HA 0.513 4.683 4.170 0.000 0.000 0.294 397 I C 0.207 176.357 176.117 0.056 0.000 0.987 397 I CA 0.166 61.469 61.300 0.005 0.000 1.225 397 I CB 1.598 39.580 38.000 -0.030 0.000 1.366 397 I HN 0.544 nan 8.210 nan 0.000 0.466 398 S N 5.567 121.319 115.700 0.088 0.000 2.570 398 S HA 0.621 5.091 4.470 0.000 0.000 0.286 398 S C -0.692 174.177 174.600 0.448 0.000 1.099 398 S CA -0.850 57.482 58.200 0.221 0.000 0.913 398 S CB 2.515 65.854 63.200 0.232 0.000 1.085 398 S HN 0.597 nan 8.310 nan 0.000 0.480 399 R N 1.482 122.210 120.500 0.379 0.000 2.561 399 R HA 0.306 4.646 4.340 0.000 0.000 0.297 399 R C -0.907 175.335 176.300 -0.096 0.000 0.969 399 R CA -0.501 55.748 56.100 0.249 0.000 0.879 399 R CB 1.169 31.520 30.300 0.084 0.000 1.178 399 R HN 0.745 nan 8.270 nan 0.000 0.445 400 Q N 5.660 124.984 119.800 -0.793 0.000 2.489 400 Q HA 0.065 4.405 4.340 0.000 0.000 0.231 400 Q C 0.546 176.275 176.000 -0.451 0.000 1.273 400 Q CA -0.016 55.215 55.803 -0.954 0.000 0.898 400 Q CB 0.271 28.023 28.738 -1.644 0.000 1.545 400 Q HN 0.761 nan 8.270 nan 0.000 0.538 401 I N 1.850 122.272 120.570 -0.247 0.000 2.127 401 I HA -0.287 3.883 4.170 0.000 0.000 0.241 401 I C 1.488 177.517 176.117 -0.147 0.000 1.075 401 I CA 1.551 62.762 61.300 -0.148 0.000 1.334 401 I CB -0.237 37.715 38.000 -0.079 0.000 1.040 401 I HN 0.650 nan 8.210 nan 0.000 0.405 402 A N -0.037 122.696 122.820 -0.145 0.000 2.039 402 A HA 0.491 4.811 4.320 0.000 0.000 0.205 402 A C 1.971 179.473 177.584 -0.136 0.000 2.297 402 A CA 0.562 52.530 52.037 -0.114 0.000 1.472 402 A CB -1.239 17.719 19.000 -0.070 0.000 1.030 402 A HN 0.272 nan 8.150 nan 0.000 0.511 403 G N 0.045 108.782 108.800 -0.106 0.000 2.471 403 G HA2 0.287 4.247 3.960 0.000 0.000 0.211 403 G HA3 0.287 4.247 3.960 0.000 0.000 0.211 403 G C 1.004 175.830 174.900 -0.123 0.000 1.194 403 G CA 0.721 45.768 45.100 -0.089 0.000 0.816 403 G HN 0.742 nan 8.290 nan 0.000 0.545 404 R N -1.690 118.749 120.500 -0.101 0.000 3.151 404 R HA 0.584 4.924 4.340 0.000 0.000 0.231 404 R C -1.099 175.108 176.300 -0.154 0.000 1.511 404 R CA -1.096 54.962 56.100 -0.070 0.000 1.047 404 R CB 0.566 30.939 30.300 0.120 0.000 1.565 404 R HN 0.209 nan 8.270 nan 0.000 0.513 405 W N -0.119 121.186 121.300 0.009 0.000 2.448 405 W HA 0.553 5.214 4.660 0.002 0.000 0.339 405 W C 0.239 176.765 176.519 0.011 0.000 1.124 405 W CA -0.608 56.742 57.345 0.008 0.000 1.262 405 W CB 0.824 30.288 29.460 0.006 0.000 1.251 405 W HN 0.078 nan 8.180 nan 0.000 0.597 406 R N 1.704 122.347 120.500 0.238 0.000 2.604 406 R HA 0.378 4.718 4.340 0.000 0.000 0.281 406 R C -0.857 175.527 176.300 0.140 0.000 1.020 406 R CA -1.444 54.743 56.100 0.145 0.000 0.899 406 R CB 1.961 32.310 30.300 0.082 0.000 1.205 406 R HN 0.415 nan 8.270 nan 0.000 0.450 407 M N 3.456 123.123 119.600 0.111 0.000 2.251 407 M HA 0.054 4.534 4.480 0.000 0.000 0.343 407 M C 1.530 177.889 176.300 0.098 0.000 1.245 407 M CA 0.748 56.107 55.300 0.099 0.000 1.061 407 M CB 0.068 32.716 32.600 0.079 0.000 1.723 407 M HN 0.702 nan 8.290 nan 0.000 0.449 408 I N -1.397 119.233 120.570 0.099 0.000 4.730 408 I HA 0.682 4.852 4.170 0.000 0.000 0.332 408 I C 0.550 176.732 176.117 0.108 0.000 1.299 408 I CA -0.033 61.323 61.300 0.093 0.000 1.294 408 I CB 0.562 38.607 38.000 0.075 0.000 1.317 408 I HN 0.659 nan 8.210 nan 0.000 0.457 409 G N 1.006 109.882 108.800 0.126 0.000 2.349 409 G HA2 0.390 4.350 3.960 0.000 0.000 0.294 409 G HA3 0.390 4.350 3.960 0.000 0.000 0.294 409 G C -2.518 172.527 174.900 0.242 0.000 1.380 409 G CA -0.283 44.925 45.100 0.180 0.000 0.811 409 G HN 0.383 nan 8.290 nan 0.000 0.519 410 W N -0.188 121.123 121.300 0.019 0.000 3.031 410 W HA 0.854 5.514 4.660 -0.000 0.000 0.337 410 W C -0.311 176.230 176.519 0.037 0.000 1.187 410 W CA -1.304 56.039 57.345 -0.003 0.000 1.166 410 W CB 1.375 30.811 29.460 -0.040 0.000 1.437 410 W HN 1.610 nan 8.180 nan 0.000 0.551 411 G N 1.072 109.889 108.800 0.029 0.000 2.632 411 G HA2 0.521 4.481 3.960 0.000 0.000 0.292 411 G HA3 0.521 4.481 3.960 0.000 0.000 0.292 411 G C -2.563 172.328 174.900 -0.015 0.000 1.465 411 G CA -1.142 43.872 45.100 -0.143 0.000 0.824 411 G HN 0.379 nan 8.290 nan 0.000 0.509 412 L N 0.637 121.823 121.223 -0.062 0.000 2.334 412 L HA 0.554 4.894 4.340 0.000 0.000 0.277 412 L C 0.878 177.709 176.870 -0.066 0.000 1.075 412 L CA -0.754 54.063 54.840 -0.039 0.000 0.804 412 L CB 1.665 43.701 42.059 -0.038 0.000 1.174 412 L HN 0.405 nan 8.230 nan 0.000 0.438 413 V N 3.832 123.687 119.914 -0.097 0.000 2.521 413 V HA 0.179 4.299 4.120 0.000 0.000 0.286 413 V C -0.100 175.937 176.094 -0.095 0.000 1.034 413 V CA -0.372 61.863 62.300 -0.108 0.000 1.045 413 V CB 0.568 32.293 31.823 -0.164 0.000 0.974 413 V HN 0.707 nan 8.190 nan 0.000 0.480 414 E N 8.031 128.191 120.200 -0.066 0.000 2.146 414 E HA 0.498 4.848 4.350 0.000 0.000 0.282 414 E C -0.221 176.352 176.600 -0.045 0.000 0.989 414 E CA -0.103 56.266 56.400 -0.052 0.000 0.799 414 E CB 1.786 31.464 29.700 -0.036 0.000 1.088 414 E HN 0.792 nan 8.360 nan 0.000 0.397 415 I N 0.000 120.544 120.570 -0.044 0.000 2.984 415 I HA 0.000 4.170 4.170 0.000 0.000 0.288 415 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 415 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 415 I HN 0.000 nan 8.210 nan 0.000 0.494