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 1sw0_1_A DATA FIRST_RESID 2 DATA SEQUENCE APRKFFVGGN WKMNGDKKSL GELIHTLNGA KLSADTEVVC GAPSIYLDFA DATA SEQUENCE RQKLDAKIGV AAQNCYKVPK GAFTGEISPA MIKDIGAAWV ILGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALAEGL GVIACIGEKL DEREAGITEK VVFEQTKAIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGLWATPQQA QEVHEKLRGW LKSHVSDAVA DATA SEQUENCE QSTRIIYGGS VTGGNCKELA SQHDVDGFLV GGASLKPEFV DIINAKH 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 0.000 177.601 177.584 0.029 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 P HA 0.582 nan 4.420 nan 0.000 0.274 3 P C -0.624 176.712 177.300 0.059 0.000 1.237 3 P CA -0.308 62.814 63.100 0.037 0.000 0.793 3 P CB 0.315 32.034 31.700 0.032 0.000 0.977 4 R N 1.053 121.595 120.500 0.070 0.000 2.389 4 R HA 0.199 4.539 4.340 -0.000 0.000 0.295 4 R C 0.436 176.811 176.300 0.125 0.000 1.075 4 R CA -0.559 55.596 56.100 0.091 0.000 1.005 4 R CB 0.560 30.911 30.300 0.086 0.000 0.987 4 R HN 0.431 nan 8.270 nan 0.000 0.452 5 K N 3.697 124.180 120.400 0.139 0.000 2.416 5 K HA 0.002 4.322 4.320 -0.000 0.000 0.283 5 K C -0.562 176.174 176.600 0.227 0.000 1.037 5 K CA -0.126 56.266 56.287 0.175 0.000 0.995 5 K CB 0.394 32.992 32.500 0.164 0.000 0.938 5 K HN 0.405 nan 8.250 nan 0.000 0.475 6 F N 4.832 124.823 119.950 0.069 0.000 2.607 6 F HA 0.072 4.598 4.527 -0.003 0.000 0.374 6 F C -0.491 175.368 175.800 0.098 0.000 1.104 6 F CA 0.159 58.191 58.000 0.052 0.000 1.296 6 F CB 0.328 39.326 39.000 -0.003 0.000 1.085 6 F HN 0.487 nan 8.300 nan 0.000 0.584 7 F N 6.719 126.354 119.950 -0.525 0.000 2.507 7 F HA 0.601 5.127 4.527 -0.002 0.000 0.328 7 F C -1.748 173.754 175.800 -0.497 0.000 1.136 7 F CA -0.815 56.962 58.000 -0.371 0.000 0.930 7 F CB 1.241 40.078 39.000 -0.272 0.000 1.166 7 F HN 0.096 nan 8.300 nan 0.000 0.436 8 V N 5.428 124.986 119.914 -0.593 0.000 2.483 8 V HA 0.706 4.826 4.120 -0.000 0.000 0.297 8 V C 0.109 176.005 176.094 -0.330 0.000 1.027 8 V CA -0.652 61.466 62.300 -0.302 0.000 0.855 8 V CB 1.402 33.118 31.823 -0.178 0.000 0.995 8 V HN 0.971 nan 8.190 nan 0.000 0.424 9 G N 2.559 111.327 108.800 -0.055 0.000 2.388 9 G HA2 0.650 4.610 3.960 -0.000 0.000 0.330 9 G HA3 0.650 4.610 3.960 -0.000 0.000 0.330 9 G C -0.144 174.836 174.900 0.133 0.000 1.142 9 G CA -0.489 44.596 45.100 -0.025 0.000 0.908 9 G HN 0.992 nan 8.290 nan 0.000 0.473 10 G N 0.321 109.124 108.800 0.004 0.000 2.372 10 G HA2 0.423 4.383 3.960 -0.000 0.000 0.323 10 G HA3 0.423 4.383 3.960 -0.000 0.000 0.323 10 G C -0.778 173.932 174.900 -0.317 0.000 1.152 10 G CA -0.603 44.372 45.100 -0.208 0.000 0.906 10 G HN 0.557 nan 8.290 nan 0.000 0.460 11 N N 2.030 120.623 118.700 -0.179 0.000 2.564 11 N HA 0.171 4.911 4.740 -0.000 0.000 0.248 11 N C 0.466 175.969 175.510 -0.010 0.000 0.986 11 N CA -1.124 51.821 53.050 -0.174 0.000 0.921 11 N CB 0.644 39.059 38.487 -0.121 0.000 1.136 11 N HN 0.509 nan 8.380 nan 0.000 0.509 12 W N 3.409 124.640 121.300 -0.114 0.000 2.699 12 W HA 0.135 4.795 4.660 0.000 0.000 0.249 12 W C 1.011 177.493 176.519 -0.062 0.000 1.280 12 W CA -0.232 57.056 57.345 -0.095 0.000 1.345 12 W CB -0.681 28.736 29.460 -0.072 0.000 1.128 12 W HN 0.532 nan 8.180 nan 0.000 0.642 13 K N -1.286 119.184 120.400 0.116 0.000 1.888 13 K HA -0.330 3.989 4.320 -0.000 0.000 0.330 13 K C 0.374 177.032 176.600 0.097 0.000 1.719 13 K CA 1.337 57.653 56.287 0.048 0.000 0.669 13 K CB -1.504 31.014 32.500 0.030 0.000 0.941 13 K HN 0.011 nan 8.250 nan 0.000 0.795 14 M N 2.647 122.295 119.600 0.080 0.000 3.561 14 M HA 0.112 4.592 4.480 -0.000 0.000 0.230 14 M C -1.113 175.239 176.300 0.086 0.000 1.387 14 M CA 0.055 55.407 55.300 0.087 0.000 1.570 14 M CB -0.354 32.288 32.600 0.071 0.000 1.057 14 M HN 0.271 nan 8.290 nan 0.000 0.607 15 N N 1.316 120.079 118.700 0.106 0.000 2.242 15 N HA 0.791 5.530 4.740 -0.000 0.000 0.292 15 N C -0.704 174.832 175.510 0.044 0.000 1.125 15 N CA -0.157 52.926 53.050 0.055 0.000 0.783 15 N CB 2.292 40.786 38.487 0.012 0.000 1.558 15 N HN 0.621 nan 8.380 nan 0.000 0.472 16 G N 1.059 109.843 108.800 -0.026 0.000 2.539 16 G HA2 0.058 4.017 3.960 -0.000 0.000 0.686 16 G HA3 0.058 4.017 3.960 -0.000 0.000 0.686 16 G C -1.823 173.000 174.900 -0.128 0.000 1.258 16 G CA -0.731 44.285 45.100 -0.139 0.000 0.846 16 G HN 0.782 nan 8.290 nan 0.000 0.647 17 D N -0.928 119.301 120.400 -0.286 0.000 2.732 17 D HA 0.553 5.192 4.640 -0.000 0.000 0.292 17 D C 1.187 177.121 176.300 -0.609 0.000 1.135 17 D CA -0.788 53.002 54.000 -0.350 0.000 1.071 17 D CB 0.702 41.430 40.800 -0.121 0.000 1.457 17 D HN 0.474 nan 8.370 nan 0.000 0.547 18 K N -0.483 119.571 120.400 -0.576 0.000 2.063 18 K HA -0.205 4.114 4.320 -0.000 0.000 0.208 18 K C 1.812 178.209 176.600 -0.338 0.000 1.048 18 K CA 1.688 57.564 56.287 -0.686 0.000 0.928 18 K CB -0.080 32.085 32.500 -0.559 0.000 0.713 18 K HN 0.456 nan 8.250 nan 0.000 0.442 19 K N 0.809 121.083 120.400 -0.209 0.000 1.985 19 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 19 K C 2.235 178.766 176.600 -0.116 0.000 1.047 19 K CA 2.099 58.317 56.287 -0.114 0.000 0.932 19 K CB -0.188 32.257 32.500 -0.092 0.000 0.716 19 K HN 0.137 nan 8.250 nan 0.000 0.439 20 S N 0.480 116.083 115.700 -0.161 0.000 2.383 20 S HA -0.105 4.364 4.470 -0.000 0.000 0.227 20 S C 2.023 176.493 174.600 -0.216 0.000 1.026 20 S CA 0.728 58.826 58.200 -0.170 0.000 0.981 20 S CB -0.346 62.751 63.200 -0.171 0.000 0.818 20 S HN 0.239 nan 8.310 nan 0.000 0.472 21 L N 2.477 123.537 121.223 -0.271 0.000 2.093 21 L HA 0.202 4.542 4.340 -0.000 0.000 0.208 21 L C 2.740 179.571 176.870 -0.065 0.000 1.085 21 L CA 1.513 56.174 54.840 -0.299 0.000 0.755 21 L CB -1.820 40.054 42.059 -0.309 0.000 0.904 21 L HN 0.506 nan 8.230 nan 0.000 0.435 22 G N -1.046 107.811 108.800 0.094 0.000 2.440 22 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 22 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 22 G C 1.489 176.426 174.900 0.062 0.000 1.154 22 G CA 0.652 45.860 45.100 0.179 0.000 0.767 22 G HN 0.450 nan 8.290 nan 0.000 0.552 23 E N -0.237 119.956 120.200 -0.011 0.000 2.051 23 E HA -0.112 4.237 4.350 -0.000 0.000 0.192 23 E C 2.441 179.037 176.600 -0.007 0.000 0.991 23 E CA 0.874 57.258 56.400 -0.027 0.000 0.799 23 E CB -0.211 29.446 29.700 -0.071 0.000 0.748 23 E HN 0.363 nan 8.360 nan 0.000 0.449 24 L N 1.117 122.290 121.223 -0.084 0.000 2.046 24 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 24 L C 2.127 178.990 176.870 -0.012 0.000 1.077 24 L CA 1.464 56.239 54.840 -0.107 0.000 0.747 24 L CB -0.146 41.723 42.059 -0.317 0.000 0.896 24 L HN 0.082 nan 8.230 nan 0.000 0.432 25 I N -1.445 119.128 120.570 0.005 0.000 2.252 25 I HA -0.304 3.865 4.170 -0.000 0.000 0.245 25 I C 2.430 178.589 176.117 0.069 0.000 1.102 25 I CA 1.357 62.695 61.300 0.064 0.000 1.385 25 I CB -0.371 37.654 38.000 0.041 0.000 1.064 25 I HN 0.399 nan 8.210 nan 0.000 0.414 26 H N 0.637 119.702 119.070 -0.009 0.000 2.319 26 H HA -0.204 4.352 4.556 -0.000 0.000 0.297 26 H C 2.280 177.612 175.328 0.007 0.000 1.097 26 H CA 2.541 58.587 56.048 -0.004 0.000 1.285 26 H CB -0.041 29.716 29.762 -0.008 0.000 1.368 26 H HN 0.156 nan 8.280 nan 0.000 0.495 27 T N 0.644 115.298 114.554 0.166 0.000 2.684 27 T HA -0.167 4.182 4.350 -0.000 0.000 0.267 27 T C 2.221 176.961 174.700 0.066 0.000 1.036 27 T CA 1.499 63.665 62.100 0.110 0.000 1.148 27 T CB -0.381 68.540 68.868 0.088 0.000 0.863 27 T HN 0.237 nan 8.240 nan 0.000 0.436 28 L N 0.956 122.229 121.223 0.084 0.000 2.046 28 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 28 L C 2.547 179.441 176.870 0.041 0.000 1.077 28 L CA 1.008 55.907 54.840 0.100 0.000 0.747 28 L CB -0.520 41.642 42.059 0.171 0.000 0.896 28 L HN 0.207 nan 8.230 nan 0.000 0.432 29 N N 0.160 118.858 118.700 -0.004 0.000 2.223 29 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 29 N C 1.712 177.179 175.510 -0.072 0.000 1.016 29 N CA 1.468 54.488 53.050 -0.050 0.000 0.863 29 N CB -0.410 38.014 38.487 -0.105 0.000 0.983 29 N HN 0.338 nan 8.380 nan 0.000 0.429 30 G N -0.689 108.059 108.800 -0.087 0.000 2.777 30 G HA2 0.276 4.235 3.960 -0.000 0.000 0.211 30 G HA3 0.276 4.235 3.960 -0.000 0.000 0.211 30 G C 0.462 175.347 174.900 -0.025 0.000 1.149 30 G CA 0.401 45.457 45.100 -0.074 0.000 0.785 30 G HN 0.445 nan 8.290 nan 0.000 0.536 31 A N 0.048 122.865 122.820 -0.006 0.000 2.313 31 A HA 0.557 4.877 4.320 -0.000 0.000 0.261 31 A C 0.396 177.976 177.584 -0.007 0.000 1.090 31 A CA -0.428 51.611 52.037 0.004 0.000 0.807 31 A CB 0.409 19.421 19.000 0.020 0.000 1.055 31 A HN 0.176 nan 8.150 nan 0.000 0.492 32 K N 1.822 122.217 120.400 -0.009 0.000 2.219 32 K HA 0.421 4.741 4.320 -0.000 0.000 0.280 32 K C -1.131 175.457 176.600 -0.021 0.000 1.104 32 K CA 0.024 56.299 56.287 -0.019 0.000 0.925 32 K CB -0.332 32.153 32.500 -0.025 0.000 1.261 32 K HN 0.593 nan 8.250 nan 0.000 0.445 33 L N 2.431 123.642 121.223 -0.020 0.000 2.325 33 L HA 0.252 4.592 4.340 -0.000 0.000 0.279 33 L C 0.577 177.434 176.870 -0.022 0.000 1.054 33 L CA -0.847 53.983 54.840 -0.016 0.000 0.804 33 L CB 1.635 43.685 42.059 -0.014 0.000 1.200 33 L HN 0.528 nan 8.230 nan 0.000 0.436 34 S N 1.433 117.130 115.700 -0.006 0.000 2.558 34 S HA 0.077 4.547 4.470 -0.000 0.000 0.293 34 S C 1.225 175.828 174.600 0.005 0.000 1.292 34 S CA 0.140 58.323 58.200 -0.028 0.000 1.063 34 S CB 1.042 64.325 63.200 0.138 0.000 0.831 34 S HN 0.729 nan 8.310 nan 0.000 0.499 35 A N 4.009 126.814 122.820 -0.023 0.000 2.070 35 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 35 A C 1.353 178.964 177.584 0.046 0.000 1.159 35 A CA 1.398 53.439 52.037 0.006 0.000 0.656 35 A CB -0.252 18.742 19.000 -0.009 0.000 0.800 35 A HN 0.854 nan 8.150 nan 0.000 0.453 36 D N -0.208 120.243 120.400 0.084 0.000 2.358 36 D HA 0.122 4.761 4.640 -0.000 0.000 0.224 36 D C -0.371 176.031 176.300 0.171 0.000 1.123 36 D CA 0.418 54.492 54.000 0.124 0.000 0.833 36 D CB 0.284 41.167 40.800 0.139 0.000 0.946 36 D HN 0.190 nan 8.370 nan 0.000 0.505 37 T N 0.512 115.160 114.554 0.155 0.000 2.797 37 T HA 0.227 4.577 4.350 -0.000 0.000 0.279 37 T C -0.081 174.645 174.700 0.043 0.000 0.991 37 T CA -0.628 61.571 62.100 0.165 0.000 0.979 37 T CB 2.497 71.479 68.868 0.189 0.000 0.943 37 T HN -0.066 nan 8.240 nan 0.000 0.444 38 E N 2.872 123.062 120.200 -0.016 0.000 2.130 38 E HA 0.442 4.792 4.350 -0.000 0.000 0.284 38 E C -1.067 175.283 176.600 -0.416 0.000 1.018 38 E CA -0.531 55.791 56.400 -0.131 0.000 0.817 38 E CB 0.561 30.252 29.700 -0.013 0.000 1.078 38 E HN 0.308 nan 8.360 nan 0.000 0.396 39 V N 4.970 124.694 119.914 -0.316 0.000 2.459 39 V HA 0.430 4.550 4.120 -0.000 0.000 0.295 39 V C -0.375 175.512 176.094 -0.345 0.000 1.029 39 V CA -0.785 61.314 62.300 -0.335 0.000 0.874 39 V CB 1.731 33.476 31.823 -0.130 0.000 0.985 39 V HN 0.473 nan 8.190 nan 0.000 0.438 40 V N 3.007 122.667 119.914 -0.422 0.000 2.709 40 V HA 0.449 4.569 4.120 -0.000 0.000 0.308 40 V C -0.552 175.392 176.094 -0.251 0.000 1.062 40 V CA -0.467 61.617 62.300 -0.359 0.000 0.901 40 V CB 2.119 33.574 31.823 -0.613 0.000 1.003 40 V HN 0.983 nan 8.190 nan 0.000 0.425 41 C N 3.272 122.407 119.300 -0.274 0.000 2.322 41 C HA 0.763 5.223 4.460 -0.000 0.000 0.324 41 C C 0.878 175.474 174.990 -0.658 0.000 1.284 41 C CA -0.756 57.944 59.018 -0.530 0.000 1.606 41 C CB 0.741 28.148 27.740 -0.555 0.000 2.251 41 C HN 1.083 nan 8.230 nan 0.000 0.502 42 G N 2.404 110.739 108.800 -0.774 0.000 2.428 42 G HA2 0.578 4.538 3.960 -0.000 0.000 0.320 42 G HA3 0.578 4.538 3.960 -0.000 0.000 0.320 42 G C -0.096 174.418 174.900 -0.642 0.000 1.098 42 G CA 0.030 44.813 45.100 -0.527 0.000 0.984 42 G HN 1.114 nan 8.290 nan 0.000 0.444 43 A N 4.695 127.265 122.820 -0.417 0.000 2.295 43 A HA 0.880 5.200 4.320 -0.000 0.000 0.318 43 A C -2.283 175.360 177.584 0.099 0.000 1.134 43 A CA -1.560 50.434 52.037 -0.071 0.000 0.827 43 A CB 0.937 20.006 19.000 0.114 0.000 1.136 43 A HN 0.489 nan 8.150 nan 0.000 0.493 44 P HA -0.006 nan 4.420 nan 0.000 0.266 44 P C 1.046 178.403 177.300 0.094 0.000 1.193 44 P CA 0.678 63.875 63.100 0.161 0.000 0.770 44 P CB 0.609 32.459 31.700 0.250 0.000 0.836 45 S N 2.720 118.426 115.700 0.011 0.000 2.383 45 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 45 S C 1.841 176.418 174.600 -0.039 0.000 1.030 45 S CA 1.076 59.271 58.200 -0.009 0.000 1.002 45 S CB -1.361 61.819 63.200 -0.032 0.000 0.829 45 S HN 0.499 nan 8.310 nan 0.000 0.467 46 I N -0.143 120.337 120.570 -0.150 0.000 2.700 46 I HA -0.107 4.062 4.170 -0.000 0.000 0.261 46 I C 1.059 177.001 176.117 -0.292 0.000 1.219 46 I CA 1.226 62.349 61.300 -0.295 0.000 1.463 46 I CB 0.031 37.733 38.000 -0.498 0.000 1.092 46 I HN 0.337 nan 8.210 nan 0.000 0.452 47 Y N -1.706 118.652 120.300 0.096 0.000 2.531 47 Y HA 0.103 4.652 4.550 -0.001 0.000 0.249 47 Y C 1.585 177.624 175.900 0.232 0.000 1.168 47 Y CA -0.764 57.442 58.100 0.175 0.000 1.226 47 Y CB 0.450 39.033 38.460 0.205 0.000 1.177 47 Y HN 0.042 nan 8.280 nan 0.000 0.527 48 L N 0.701 122.069 121.223 0.241 0.000 2.042 48 L HA -0.239 4.100 4.340 -0.000 0.000 0.210 48 L C 2.049 179.022 176.870 0.172 0.000 1.076 48 L CA 1.800 56.742 54.840 0.171 0.000 0.749 48 L CB -0.791 41.322 42.059 0.091 0.000 0.893 48 L HN 0.274 nan 8.230 nan 0.000 0.432 49 D N -1.197 119.309 120.400 0.176 0.000 2.084 49 D HA -0.268 4.372 4.640 -0.000 0.000 0.196 49 D C 2.268 178.684 176.300 0.194 0.000 0.985 49 D CA 1.080 55.172 54.000 0.152 0.000 0.826 49 D CB -0.205 40.675 40.800 0.134 0.000 0.978 49 D HN 0.269 nan 8.370 nan 0.000 0.456 50 F N 1.270 121.295 119.950 0.125 0.000 2.065 50 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 50 F C 2.182 178.058 175.800 0.126 0.000 1.112 50 F CA 2.470 60.548 58.000 0.130 0.000 1.212 50 F CB -0.413 38.696 39.000 0.182 0.000 0.975 50 F HN 0.021 nan 8.300 nan 0.000 0.476 51 A N 0.259 123.189 122.820 0.183 0.000 1.877 51 A HA -0.241 4.078 4.320 -0.000 0.000 0.216 51 A C 2.143 179.725 177.584 -0.004 0.000 1.186 51 A CA 1.931 54.020 52.037 0.086 0.000 0.620 51 A CB -0.834 18.323 19.000 0.262 0.000 0.822 51 A HN 0.450 nan 8.150 nan 0.000 0.443 52 R N -0.012 120.506 120.500 0.030 0.000 2.115 52 R HA -0.090 4.250 4.340 -0.000 0.000 0.230 52 R C 2.192 178.479 176.300 -0.021 0.000 1.111 52 R CA 1.971 58.079 56.100 0.013 0.000 0.976 52 R CB -0.593 29.728 30.300 0.035 0.000 0.870 52 R HN 0.699 nan 8.270 nan 0.000 0.445 53 Q N -0.367 119.405 119.800 -0.046 0.000 2.119 53 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 53 Q C 1.525 177.459 176.000 -0.111 0.000 0.972 53 Q CA 1.347 57.112 55.803 -0.063 0.000 0.847 53 Q CB 0.081 28.790 28.738 -0.048 0.000 0.903 53 Q HN 0.163 nan 8.270 nan 0.000 0.433 54 K N 0.170 120.446 120.400 -0.208 0.000 2.166 54 K HA 0.113 4.432 4.320 -0.000 0.000 0.201 54 K C 0.833 177.366 176.600 -0.112 0.000 1.052 54 K CA 0.225 56.381 56.287 -0.219 0.000 0.969 54 K CB 0.014 32.254 32.500 -0.434 0.000 0.761 54 K HN 0.163 nan 8.250 nan 0.000 0.459 55 L N 2.766 123.946 121.223 -0.071 0.000 2.426 55 L HA 0.011 4.351 4.340 -0.000 0.000 0.271 55 L C 0.582 177.444 176.870 -0.014 0.000 1.169 55 L CA -0.401 54.430 54.840 -0.015 0.000 0.836 55 L CB 0.246 42.319 42.059 0.023 0.000 1.112 55 L HN 0.112 nan 8.230 nan 0.000 0.465 56 D N 2.106 122.501 120.400 -0.008 0.000 2.583 56 D HA -0.075 4.564 4.640 -0.000 0.000 0.232 56 D C 0.882 177.185 176.300 0.006 0.000 1.128 56 D CA 0.643 54.640 54.000 -0.006 0.000 0.859 56 D CB 1.322 42.120 40.800 -0.003 0.000 1.169 56 D HN 0.621 nan 8.370 nan 0.000 0.481 57 A N 5.074 127.898 122.820 0.006 0.000 1.978 57 A HA -0.229 4.090 4.320 -0.000 0.000 0.220 57 A C 1.991 179.591 177.584 0.026 0.000 1.170 57 A CA 1.988 54.035 52.037 0.016 0.000 0.636 57 A CB -0.528 18.480 19.000 0.014 0.000 0.810 57 A HN 0.787 nan 8.150 nan 0.000 0.448 58 K N -0.224 120.188 120.400 0.021 0.000 2.280 58 K HA -0.031 4.288 4.320 -0.000 0.000 0.202 58 K C 0.207 176.823 176.600 0.027 0.000 1.047 58 K CA 0.826 57.129 56.287 0.026 0.000 0.942 58 K CB -0.378 32.132 32.500 0.017 0.000 0.739 58 K HN 0.470 nan 8.250 nan 0.000 0.457 59 I N 2.535 123.119 120.570 0.023 0.000 2.342 59 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 59 I C 0.679 176.814 176.117 0.029 0.000 1.010 59 I CA -0.764 60.545 61.300 0.016 0.000 1.308 59 I CB 1.467 39.484 38.000 0.028 0.000 1.400 59 I HN 0.155 nan 8.210 nan 0.000 0.488 60 G N 5.307 114.122 108.800 0.024 0.000 2.537 60 G HA2 0.509 4.469 3.960 -0.000 0.000 0.273 60 G HA3 0.509 4.469 3.960 -0.000 0.000 0.273 60 G C -0.645 174.273 174.900 0.031 0.000 1.189 60 G CA -0.290 44.867 45.100 0.094 0.000 0.881 60 G HN 0.376 nan 8.290 nan 0.000 0.535 61 V N 0.303 120.276 119.914 0.098 0.000 2.540 61 V HA 0.712 4.832 4.120 -0.000 0.000 0.302 61 V C 0.252 176.407 176.094 0.101 0.000 1.035 61 V CA -0.653 61.661 62.300 0.024 0.000 0.873 61 V CB 1.299 33.135 31.823 0.022 0.000 0.992 61 V HN 1.131 nan 8.190 nan 0.000 0.428 62 A N 3.499 126.324 122.820 0.008 0.000 2.350 62 A HA 0.954 5.274 4.320 -0.000 0.000 0.324 62 A C 0.097 177.678 177.584 -0.005 0.000 1.118 62 A CA -0.259 51.822 52.037 0.074 0.000 0.783 62 A CB 1.511 20.545 19.000 0.057 0.000 1.236 62 A HN 1.318 nan 8.150 nan 0.000 0.457 63 A N 0.692 123.532 122.820 0.033 0.000 2.332 63 A HA 0.469 4.788 4.320 -0.000 0.000 0.258 63 A C 0.572 178.150 177.584 -0.009 0.000 1.087 63 A CA -0.153 51.888 52.037 0.007 0.000 0.802 63 A CB 0.146 19.158 19.000 0.020 0.000 1.042 63 A HN 0.873 nan 8.150 nan 0.000 0.489 64 Q N -0.363 119.420 119.800 -0.028 0.000 2.319 64 Q HA 0.139 4.479 4.340 -0.000 0.000 0.202 64 Q C -0.435 175.549 176.000 -0.028 0.000 0.896 64 Q CA 0.172 55.947 55.803 -0.047 0.000 0.942 64 Q CB 0.245 28.941 28.738 -0.069 0.000 1.083 64 Q HN 0.708 nan 8.270 nan 0.000 0.510 65 N N -0.744 117.950 118.700 -0.010 0.000 3.521 65 N HA 0.220 4.959 4.740 -0.000 0.000 0.228 65 N C -1.884 173.634 175.510 0.013 0.000 1.328 65 N CA -0.522 52.528 53.050 0.000 0.000 0.907 65 N CB 1.084 39.558 38.487 -0.022 0.000 1.487 65 N HN 0.144 nan 8.380 nan 0.000 0.503 66 C N -0.859 118.459 119.300 0.031 0.000 3.336 66 C HA 0.773 5.233 4.460 -0.000 0.000 0.339 66 C C -1.015 174.035 174.990 0.100 0.000 1.468 66 C CA -0.901 58.150 59.018 0.055 0.000 1.287 66 C CB 0.471 28.241 27.740 0.050 0.000 1.682 66 C HN 0.703 nan 8.230 nan 0.000 0.451 67 Y N 1.370 121.628 120.300 -0.069 0.000 2.679 67 Y HA 0.628 5.178 4.550 -0.000 0.000 0.331 67 Y C 1.398 177.205 175.900 -0.154 0.000 1.183 67 Y CA -0.585 57.427 58.100 -0.147 0.000 1.290 67 Y CB 1.252 39.572 38.460 -0.233 0.000 1.489 67 Y HN 0.857 nan 8.280 nan 0.000 0.583 68 K N 0.370 120.166 120.400 -1.005 0.000 2.373 68 K HA 0.457 4.777 4.320 -0.000 0.000 0.202 68 K C -1.024 175.000 176.600 -0.960 0.000 1.025 68 K CA 0.112 55.920 56.287 -0.797 0.000 1.115 68 K CB 0.738 32.745 32.500 -0.821 0.000 0.858 68 K HN 0.215 nan 8.250 nan 0.000 0.525 69 V N 1.008 120.415 119.914 -0.845 0.000 3.130 69 V HA 0.297 4.417 4.120 -0.000 0.000 0.310 69 V C -2.233 173.659 176.094 -0.338 0.000 1.158 69 V CA -2.138 59.721 62.300 -0.734 0.000 1.029 69 V CB 2.527 34.140 31.823 -0.350 0.000 1.057 69 V HN -0.075 nan 8.190 nan 0.000 0.436 70 P HA 0.068 nan 4.420 nan 0.000 0.222 70 P C -0.824 176.528 177.300 0.086 0.000 1.153 70 P CA 0.875 64.038 63.100 0.105 0.000 0.798 70 P CB 0.074 31.849 31.700 0.125 0.000 0.796 71 K N -3.040 117.412 120.400 0.087 0.000 2.579 71 K HA 0.684 5.004 4.320 -0.000 0.000 0.284 71 K C -0.542 176.177 176.600 0.197 0.000 0.990 71 K CA -0.897 55.462 56.287 0.120 0.000 0.880 71 K CB 1.500 34.048 32.500 0.081 0.000 1.488 71 K HN 0.037 nan 8.250 nan 0.000 0.425 72 G N -0.286 108.641 108.800 0.211 0.000 2.339 72 G HA2 0.334 4.293 3.960 -0.000 0.000 0.275 72 G HA3 0.334 4.293 3.960 -0.000 0.000 0.275 72 G C -1.539 173.387 174.900 0.044 0.000 1.323 72 G CA -0.461 44.751 45.100 0.188 0.000 0.927 72 G HN 0.851 nan 8.290 nan 0.000 0.486 73 A N -0.061 122.563 122.820 -0.327 0.000 3.091 73 A HA 0.683 5.003 4.320 -0.000 0.000 0.264 73 A C -0.638 176.397 177.584 -0.915 0.000 1.673 73 A CA -0.109 51.640 52.037 -0.481 0.000 1.362 73 A CB -1.143 17.612 19.000 -0.408 0.000 1.137 73 A HN 0.889 nan 8.150 nan 0.000 0.617 74 F N 0.499 120.393 119.950 -0.094 0.000 2.550 74 F HA 0.214 4.741 4.527 0.000 0.000 0.348 74 F C 0.710 176.413 175.800 -0.161 0.000 1.219 74 F CA -0.512 57.377 58.000 -0.185 0.000 1.203 74 F CB 0.844 39.645 39.000 -0.332 0.000 1.436 74 F HN 0.135 nan 8.300 nan 0.000 0.541 75 T N 1.356 115.868 114.554 -0.071 0.000 2.866 75 T HA 0.328 4.678 4.350 -0.000 0.000 0.293 75 T C 1.169 175.837 174.700 -0.053 0.000 1.005 75 T CA 1.599 63.665 62.100 -0.057 0.000 1.162 75 T CB 0.447 69.274 68.868 -0.069 0.000 0.968 75 T HN 1.007 nan 8.240 nan 0.000 0.530 76 G N 2.939 111.710 108.800 -0.048 0.000 2.195 76 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.246 76 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.246 76 G C -0.019 174.840 174.900 -0.069 0.000 0.984 76 G CA -0.306 44.757 45.100 -0.062 0.000 0.633 76 G HN 0.624 nan 8.290 nan 0.000 0.525 77 E N 0.231 120.397 120.200 -0.056 0.000 2.227 77 E HA 0.716 5.065 4.350 -0.000 0.000 0.268 77 E C 0.620 177.218 176.600 -0.003 0.000 0.990 77 E CA -0.419 55.948 56.400 -0.056 0.000 0.856 77 E CB 2.002 31.624 29.700 -0.130 0.000 1.159 77 E HN 0.806 nan 8.360 nan 0.000 0.401 78 I N -2.249 118.330 120.570 0.015 0.000 2.740 78 I HA 0.586 4.756 4.170 -0.000 0.000 0.303 78 I C -0.127 176.031 176.117 0.068 0.000 1.044 78 I CA -0.863 60.459 61.300 0.036 0.000 1.064 78 I CB 2.198 40.209 38.000 0.018 0.000 1.249 78 I HN 0.366 nan 8.210 nan 0.000 0.433 79 S N 2.196 117.940 115.700 0.073 0.000 2.621 79 S HA 0.625 5.095 4.470 -0.000 0.000 0.302 79 S C -2.205 172.442 174.600 0.080 0.000 1.093 79 S CA -1.443 56.816 58.200 0.099 0.000 1.017 79 S CB 1.657 64.923 63.200 0.110 0.000 1.077 79 S HN 0.557 nan 8.310 nan 0.000 0.517 80 P HA -0.073 nan 4.420 nan 0.000 0.217 80 P C 1.510 178.810 177.300 0.000 0.000 1.148 80 P CA 1.905 65.013 63.100 0.013 0.000 0.828 80 P CB -0.196 31.460 31.700 -0.073 0.000 0.783 81 A N -1.028 121.810 122.820 0.031 0.000 1.933 81 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 81 A C 2.141 179.735 177.584 0.016 0.000 1.175 81 A CA 1.840 53.887 52.037 0.017 0.000 0.628 81 A CB -1.357 17.667 19.000 0.040 0.000 0.814 81 A HN 0.135 nan 8.150 nan 0.000 0.444 82 M N -0.888 118.729 119.600 0.028 0.000 2.175 82 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 82 M C 2.013 178.324 176.300 0.019 0.000 1.063 82 M CA 1.348 56.663 55.300 0.025 0.000 1.119 82 M CB -0.479 32.139 32.600 0.030 0.000 1.377 82 M HN 0.377 nan 8.290 nan 0.000 0.415 83 I N 0.108 120.688 120.570 0.016 0.000 2.252 83 I HA -0.272 3.897 4.170 -0.000 0.000 0.245 83 I C 2.539 178.658 176.117 0.004 0.000 1.102 83 I CA 1.267 62.575 61.300 0.014 0.000 1.385 83 I CB -0.393 37.615 38.000 0.013 0.000 1.064 83 I HN 0.260 nan 8.210 nan 0.000 0.414 84 K N 0.892 121.285 120.400 -0.011 0.000 2.148 84 K HA -0.254 4.066 4.320 -0.000 0.000 0.204 84 K C 1.770 178.365 176.600 -0.008 0.000 1.050 84 K CA 1.842 58.116 56.287 -0.022 0.000 0.942 84 K CB -0.076 32.400 32.500 -0.041 0.000 0.724 84 K HN 0.190 nan 8.250 nan 0.000 0.446 85 D N 0.642 121.043 120.400 0.001 0.000 2.144 85 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 85 D C 1.551 177.859 176.300 0.014 0.000 0.984 85 D CA 1.369 55.373 54.000 0.007 0.000 0.834 85 D CB 0.019 40.827 40.800 0.012 0.000 0.955 85 D HN 0.431 nan 8.370 nan 0.000 0.465 86 I N -3.801 116.781 120.570 0.020 0.000 3.793 86 I HA 0.481 4.650 4.170 -0.000 0.000 0.315 86 I C 1.548 177.682 176.117 0.027 0.000 1.275 86 I CA 0.511 61.828 61.300 0.029 0.000 1.214 86 I CB 0.301 38.325 38.000 0.041 0.000 1.018 86 I HN 0.067 nan 8.210 nan 0.000 0.439 87 G N 0.530 109.341 108.800 0.018 0.000 2.176 87 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.232 87 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.232 87 G C 0.474 175.388 174.900 0.024 0.000 0.986 87 G CA -0.153 44.956 45.100 0.016 0.000 0.643 87 G HN 0.939 nan 8.290 nan 0.000 0.522 88 A N -0.087 122.751 122.820 0.030 0.000 2.386 88 A HA 0.816 5.136 4.320 -0.000 0.000 0.248 88 A C 1.298 178.898 177.584 0.027 0.000 1.082 88 A CA 0.997 53.064 52.037 0.050 0.000 0.789 88 A CB 0.913 19.945 19.000 0.054 0.000 1.025 88 A HN 1.812 nan 8.150 nan 0.000 0.490 89 A N 0.763 123.620 122.820 0.060 0.000 2.508 89 A HA 0.484 4.803 4.320 -0.000 0.000 0.250 89 A C -0.241 177.161 177.584 -0.303 0.000 1.208 89 A CA -0.151 51.818 52.037 -0.114 0.000 0.960 89 A CB 0.198 19.122 19.000 -0.127 0.000 1.099 89 A HN 0.768 nan 8.150 nan 0.000 0.542 90 W N -2.561 118.735 121.300 -0.006 0.000 3.031 90 W HA 0.611 5.270 4.660 -0.003 0.000 0.337 90 W C -0.811 175.698 176.519 -0.018 0.000 1.187 90 W CA -0.679 56.666 57.345 -0.000 0.000 1.166 90 W CB 1.814 31.295 29.460 0.034 0.000 1.437 90 W HN -0.018 nan 8.180 nan 0.000 0.551 91 V N 3.460 123.529 119.914 0.258 0.000 2.841 91 V HA 0.570 4.690 4.120 -0.000 0.000 0.310 91 V C -0.967 175.209 176.094 0.137 0.000 1.090 91 V CA -1.118 61.267 62.300 0.141 0.000 0.930 91 V CB 1.814 33.674 31.823 0.062 0.000 1.014 91 V HN 0.464 nan 8.190 nan 0.000 0.425 92 I N 6.788 127.405 120.570 0.079 0.000 2.342 92 I HA 0.420 4.589 4.170 -0.000 0.000 0.291 92 I C -0.552 175.596 176.117 0.051 0.000 1.010 92 I CA -0.104 61.234 61.300 0.062 0.000 1.308 92 I CB 1.027 39.042 38.000 0.026 0.000 1.400 92 I HN 0.370 nan 8.210 nan 0.000 0.488 93 L N 5.295 126.549 121.223 0.051 0.000 2.386 93 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 93 L C 0.731 177.623 176.870 0.036 0.000 0.993 93 L CA -0.607 54.254 54.840 0.034 0.000 0.819 93 L CB 1.919 43.984 42.059 0.009 0.000 1.294 93 L HN 0.860 nan 8.230 nan 0.000 0.414 94 G N 0.334 109.155 108.800 0.035 0.000 2.137 94 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.237 94 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.237 94 G C 0.179 175.092 174.900 0.021 0.000 1.002 94 G CA -0.084 45.023 45.100 0.011 0.000 0.702 94 G HN 0.780 nan 8.290 nan 0.000 0.515 95 H N 0.658 119.715 119.070 -0.021 0.000 2.790 95 H HA 0.349 4.904 4.556 -0.001 0.000 0.358 95 H C 1.766 177.078 175.328 -0.026 0.000 1.103 95 H CA 0.857 56.895 56.048 -0.017 0.000 1.426 95 H CB 1.235 30.998 29.762 0.001 0.000 1.424 95 H HN 0.169 nan 8.280 nan 0.000 0.599 96 S N 2.991 118.426 115.700 -0.442 0.000 2.389 96 S HA -0.241 4.229 4.470 -0.000 0.000 0.231 96 S C 1.673 176.299 174.600 0.043 0.000 1.052 96 S CA 2.162 60.256 58.200 -0.176 0.000 1.053 96 S CB -0.049 63.019 63.200 -0.219 0.000 0.886 96 S HN 0.774 nan 8.310 nan 0.000 0.456 97 E N -0.055 120.320 120.200 0.291 0.000 2.106 97 E HA -0.057 4.292 4.350 -0.000 0.000 0.192 97 E C 2.544 179.298 176.600 0.258 0.000 0.984 97 E CA 0.843 57.411 56.400 0.281 0.000 0.806 97 E CB -0.004 29.900 29.700 0.341 0.000 0.750 97 E HN 0.291 nan 8.360 nan 0.000 0.458 98 R N 0.649 121.312 120.500 0.272 0.000 2.081 98 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 98 R C 2.189 178.543 176.300 0.091 0.000 1.131 98 R CA 1.182 57.433 56.100 0.252 0.000 0.960 98 R CB -0.529 29.861 30.300 0.149 0.000 0.856 98 R HN 0.203 nan 8.270 nan 0.000 0.436 99 R N -0.489 119.943 120.500 -0.113 0.000 2.062 99 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 99 R C 1.927 178.023 176.300 -0.339 0.000 1.136 99 R CA 1.708 57.599 56.100 -0.348 0.000 0.948 99 R CB -0.293 29.543 30.300 -0.774 0.000 0.845 99 R HN 0.492 nan 8.270 nan 0.000 0.430 100 H N -1.366 117.711 119.070 0.012 0.000 2.639 100 H HA 0.127 4.683 4.556 -0.001 0.000 0.267 100 H C 1.735 177.012 175.328 -0.086 0.000 0.958 100 H CA 0.175 56.207 56.048 -0.026 0.000 1.221 100 H CB 0.691 30.438 29.762 -0.026 0.000 1.446 100 H HN -0.083 nan 8.280 nan 0.000 0.512 101 V N -0.421 119.438 119.914 -0.090 0.000 2.575 101 V HA -0.061 4.059 4.120 -0.000 0.000 0.242 101 V C 0.811 176.572 176.094 -0.554 0.000 1.045 101 V CA 1.216 63.286 62.300 -0.383 0.000 1.065 101 V CB -0.062 31.391 31.823 -0.617 0.000 0.717 101 V HN 0.277 nan 8.190 nan 0.000 0.467 102 F N 0.580 120.546 119.950 0.025 0.000 2.695 102 F HA 0.520 5.046 4.527 -0.001 0.000 0.303 102 F C 1.778 177.584 175.800 0.009 0.000 1.091 102 F CA 0.403 58.413 58.000 0.017 0.000 1.300 102 F CB -0.035 38.974 39.000 0.015 0.000 1.071 102 F HN 0.237 nan 8.300 nan 0.000 0.578 103 G N 0.855 109.710 108.800 0.092 0.000 2.147 103 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 103 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 103 G C -0.009 174.923 174.900 0.053 0.000 1.005 103 G CA -0.314 44.821 45.100 0.058 0.000 0.713 103 G HN 0.393 nan 8.290 nan 0.000 0.515 104 E N 1.285 121.514 120.200 0.048 0.000 2.299 104 E HA 0.390 4.740 4.350 -0.000 0.000 0.272 104 E C 1.040 177.637 176.600 -0.004 0.000 1.043 104 E CA 0.407 56.827 56.400 0.034 0.000 0.895 104 E CB 0.757 30.480 29.700 0.039 0.000 1.011 104 E HN 0.563 nan 8.360 nan 0.000 0.432 105 S N 2.502 118.207 115.700 0.008 0.000 2.632 105 S HA 0.085 4.555 4.470 -0.000 0.000 0.267 105 S C 0.728 175.322 174.600 -0.009 0.000 1.276 105 S CA -0.783 57.417 58.200 0.001 0.000 0.998 105 S CB 1.223 64.431 63.200 0.013 0.000 0.953 105 S HN 0.423 nan 8.310 nan 0.000 0.547 106 D N 1.095 121.490 120.400 -0.008 0.000 2.178 106 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 106 D C 1.985 178.276 176.300 -0.014 0.000 0.980 106 D CA 1.786 55.779 54.000 -0.012 0.000 0.842 106 D CB -0.158 40.639 40.800 -0.005 0.000 0.948 106 D HN 0.933 nan 8.370 nan 0.000 0.472 107 E N 0.889 121.084 120.200 -0.009 0.000 2.072 107 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 107 E C 2.432 179.014 176.600 -0.030 0.000 0.985 107 E CA 0.423 56.815 56.400 -0.014 0.000 0.801 107 E CB -0.604 29.093 29.700 -0.006 0.000 0.750 107 E HN 0.201 nan 8.360 nan 0.000 0.452 108 L N 0.748 121.956 121.223 -0.026 0.000 2.017 108 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 108 L C 2.558 179.393 176.870 -0.059 0.000 1.073 108 L CA 1.444 56.258 54.840 -0.043 0.000 0.745 108 L CB -0.211 41.844 42.059 -0.007 0.000 0.894 108 L HN 0.251 nan 8.230 nan 0.000 0.432 109 I N -0.343 120.204 120.570 -0.039 0.000 2.226 109 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 109 I C 2.581 178.666 176.117 -0.053 0.000 1.100 109 I CA 1.379 62.655 61.300 -0.040 0.000 1.374 109 I CB -0.752 37.230 38.000 -0.030 0.000 1.057 109 I HN 0.322 nan 8.210 nan 0.000 0.413 110 G N -0.183 108.587 108.800 -0.049 0.000 2.442 110 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.219 110 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.219 110 G C 1.580 176.439 174.900 -0.067 0.000 1.141 110 G CA 0.543 45.611 45.100 -0.053 0.000 0.763 110 G HN 0.420 nan 8.290 nan 0.000 0.554 111 Q N -0.029 119.722 119.800 -0.080 0.000 2.123 111 Q HA 0.008 4.347 4.340 -0.000 0.000 0.199 111 Q C 2.595 178.528 176.000 -0.111 0.000 0.966 111 Q CA 1.010 56.751 55.803 -0.104 0.000 0.845 111 Q CB -0.084 28.567 28.738 -0.144 0.000 0.907 111 Q HN 0.417 nan 8.270 nan 0.000 0.439 112 K N 0.151 120.479 120.400 -0.120 0.000 2.026 112 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 112 K C 2.126 178.691 176.600 -0.058 0.000 1.048 112 K CA 1.414 57.644 56.287 -0.096 0.000 0.929 112 K CB -0.189 32.262 32.500 -0.082 0.000 0.713 112 K HN 0.014 nan 8.250 nan 0.000 0.439 113 V N 1.527 121.399 119.914 -0.071 0.000 2.287 113 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 113 V C 2.389 178.420 176.094 -0.105 0.000 1.053 113 V CA 2.168 64.414 62.300 -0.090 0.000 1.027 113 V CB -0.759 31.000 31.823 -0.107 0.000 0.646 113 V HN 0.396 nan 8.190 nan 0.000 0.447 114 A N -1.305 121.463 122.820 -0.087 0.000 1.933 114 A HA -0.271 4.048 4.320 -0.000 0.000 0.218 114 A C 2.257 179.800 177.584 -0.068 0.000 1.175 114 A CA 1.911 53.897 52.037 -0.085 0.000 0.628 114 A CB -0.843 18.119 19.000 -0.062 0.000 0.814 114 A HN 0.720 nan 8.150 nan 0.000 0.444 115 H N -0.256 118.738 119.070 -0.128 0.000 2.357 115 H HA -0.024 4.532 4.556 0.000 0.000 0.301 115 H C 2.347 177.609 175.328 -0.110 0.000 1.082 115 H CA 1.396 57.371 56.048 -0.122 0.000 1.342 115 H CB -0.060 29.612 29.762 -0.150 0.000 1.389 115 H HN 0.425 nan 8.280 nan 0.000 0.511 116 A N 1.408 124.115 122.820 -0.188 0.000 1.883 116 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 116 A C 2.731 180.177 177.584 -0.230 0.000 1.186 116 A CA 1.437 53.352 52.037 -0.202 0.000 0.624 116 A CB -0.919 18.015 19.000 -0.110 0.000 0.822 116 A HN 0.431 nan 8.150 nan 0.000 0.444 117 L N -1.034 120.068 121.223 -0.202 0.000 2.141 117 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 117 L C 3.031 179.783 176.870 -0.197 0.000 1.094 117 L CA 0.868 55.588 54.840 -0.200 0.000 0.763 117 L CB -0.505 41.436 42.059 -0.197 0.000 0.908 117 L HN 0.453 nan 8.230 nan 0.000 0.437 118 A N -0.477 122.217 122.820 -0.211 0.000 1.969 118 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 118 A C 2.043 179.504 177.584 -0.205 0.000 1.169 118 A CA 1.174 53.100 52.037 -0.184 0.000 0.635 118 A CB -0.199 18.706 19.000 -0.158 0.000 0.810 118 A HN 0.323 nan 8.150 nan 0.000 0.445 119 E N -1.261 118.766 120.200 -0.288 0.000 2.502 119 E HA 0.160 4.510 4.350 -0.000 0.000 0.194 119 E C 1.168 177.660 176.600 -0.181 0.000 1.062 119 E CA 0.680 56.932 56.400 -0.247 0.000 0.867 119 E CB 0.001 29.506 29.700 -0.325 0.000 0.888 119 E HN 0.792 nan 8.360 nan 0.000 0.510 120 G N 1.168 109.858 108.800 -0.183 0.000 2.159 120 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.227 120 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.227 120 G C 0.252 175.027 174.900 -0.208 0.000 0.986 120 G CA 0.010 45.008 45.100 -0.171 0.000 0.651 120 G HN 0.181 nan 8.290 nan 0.000 0.523 121 L N 0.773 121.863 121.223 -0.221 0.000 2.439 121 L HA 0.638 4.978 4.340 -0.000 0.000 0.261 121 L C 1.439 178.097 176.870 -0.354 0.000 1.153 121 L CA -0.284 54.398 54.840 -0.264 0.000 0.808 121 L CB 0.927 42.878 42.059 -0.180 0.000 1.126 121 L HN 0.191 nan 8.230 nan 0.000 0.460 122 G N 0.816 109.258 108.800 -0.596 0.000 2.476 122 G HA2 0.489 4.449 3.960 -0.000 0.000 0.269 122 G HA3 0.489 4.449 3.960 -0.000 0.000 0.269 122 G C -0.859 173.935 174.900 -0.175 0.000 1.195 122 G CA -0.302 44.350 45.100 -0.747 0.000 0.843 122 G HN 0.308 nan 8.290 nan 0.000 0.545 123 V N 2.042 121.983 119.914 0.045 0.000 2.487 123 V HA 0.337 4.457 4.120 -0.000 0.000 0.298 123 V C -0.194 176.051 176.094 0.251 0.000 1.028 123 V CA -0.530 61.858 62.300 0.147 0.000 0.860 123 V CB 1.660 33.476 31.823 -0.013 0.000 0.991 123 V HN 0.617 nan 8.190 nan 0.000 0.427 124 I N 4.417 125.117 120.570 0.217 0.000 2.297 124 I HA 0.618 4.788 4.170 -0.000 0.000 0.291 124 I C 0.519 176.661 176.117 0.041 0.000 1.033 124 I CA -0.094 61.247 61.300 0.068 0.000 1.253 124 I CB 1.295 39.309 38.000 0.023 0.000 1.396 124 I HN 0.679 nan 8.210 nan 0.000 0.476 125 A N 6.317 129.144 122.820 0.012 0.000 2.271 125 A HA 0.629 4.949 4.320 -0.000 0.000 0.317 125 A C -0.536 177.047 177.584 -0.002 0.000 1.245 125 A CA -0.404 51.634 52.037 0.002 0.000 0.857 125 A CB 0.543 19.533 19.000 -0.016 0.000 1.175 125 A HN 0.770 nan 8.150 nan 0.000 0.512 126 C N 3.933 123.231 119.300 -0.003 0.000 2.358 126 C HA 0.796 5.255 4.460 -0.000 0.000 0.342 126 C C 0.276 175.249 174.990 -0.029 0.000 1.234 126 C CA -0.568 58.435 59.018 -0.024 0.000 1.969 126 C CB 0.024 27.738 27.740 -0.043 0.000 2.346 126 C HN 0.752 nan 8.230 nan 0.000 0.525 127 I N 0.317 120.879 120.570 -0.014 0.000 3.074 127 I HA 0.995 5.165 4.170 -0.000 0.000 0.310 127 I C -0.302 175.847 176.117 0.053 0.000 1.153 127 I CA -0.394 60.919 61.300 0.022 0.000 0.993 127 I CB 1.904 39.928 38.000 0.040 0.000 1.237 127 I HN 0.855 nan 8.210 nan 0.000 0.443 128 G N 2.937 111.788 108.800 0.085 0.000 2.361 128 G HA2 0.329 4.288 3.960 -0.000 0.000 0.299 128 G HA3 0.329 4.288 3.960 -0.000 0.000 0.299 128 G C -1.825 173.135 174.900 0.101 0.000 1.544 128 G CA -0.600 44.557 45.100 0.094 0.000 0.860 128 G HN 1.051 nan 8.290 nan 0.000 0.610 129 E N 1.021 121.309 120.200 0.147 0.000 2.222 129 E HA 0.536 4.886 4.350 -0.000 0.000 0.272 129 E C -0.453 176.234 176.600 0.144 0.000 0.982 129 E CA -0.513 55.974 56.400 0.145 0.000 0.842 129 E CB 1.848 31.663 29.700 0.193 0.000 1.144 129 E HN 0.485 nan 8.360 nan 0.000 0.397 130 K N 1.641 122.103 120.400 0.104 0.000 2.107 130 K HA 0.179 4.499 4.320 -0.000 0.000 0.251 130 K C 1.079 177.821 176.600 0.237 0.000 1.012 130 K CA -0.724 55.633 56.287 0.117 0.000 0.920 130 K CB 0.904 33.383 32.500 -0.034 0.000 1.033 130 K HN 0.390 nan 8.250 nan 0.000 0.478 131 L N 2.205 123.566 121.223 0.229 0.000 2.046 131 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 131 L C 1.818 178.668 176.870 -0.034 0.000 1.077 131 L CA 2.209 57.063 54.840 0.023 0.000 0.747 131 L CB -0.694 41.344 42.059 -0.035 0.000 0.896 131 L HN 0.858 nan 8.230 nan 0.000 0.432 132 D N -0.719 119.676 120.400 -0.007 0.000 2.178 132 D HA -0.265 4.375 4.640 -0.000 0.000 0.201 132 D C 1.661 177.955 176.300 -0.010 0.000 0.980 132 D CA 1.363 55.351 54.000 -0.021 0.000 0.842 132 D CB -0.345 40.445 40.800 -0.016 0.000 0.948 132 D HN 0.506 nan 8.370 nan 0.000 0.472 133 E N 0.261 120.471 120.200 0.016 0.000 2.047 133 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 133 E C 2.340 178.954 176.600 0.022 0.000 0.987 133 E CA 0.722 57.137 56.400 0.025 0.000 0.799 133 E CB -0.084 29.644 29.700 0.045 0.000 0.752 133 E HN 0.211 nan 8.360 nan 0.000 0.449 134 R N 1.394 121.918 120.500 0.041 0.000 2.096 134 R HA -0.195 4.144 4.340 -0.000 0.000 0.240 134 R C 1.824 178.098 176.300 -0.042 0.000 1.139 134 R CA 1.759 57.870 56.100 0.017 0.000 0.952 134 R CB -0.005 30.293 30.300 -0.004 0.000 0.854 134 R HN 0.156 nan 8.270 nan 0.000 0.436 135 E N -0.785 119.372 120.200 -0.071 0.000 2.418 135 E HA -0.079 4.271 4.350 -0.000 0.000 0.197 135 E C 1.204 177.776 176.600 -0.048 0.000 1.026 135 E CA 0.677 57.030 56.400 -0.078 0.000 0.862 135 E CB 0.245 29.887 29.700 -0.098 0.000 0.799 135 E HN 0.469 nan 8.360 nan 0.000 0.518 136 A N 0.239 123.040 122.820 -0.031 0.000 2.275 136 A HA 0.338 4.658 4.320 -0.000 0.000 0.212 136 A C 1.572 179.146 177.584 -0.016 0.000 1.201 136 A CA 0.619 52.644 52.037 -0.020 0.000 0.843 136 A CB 0.040 19.032 19.000 -0.012 0.000 0.873 136 A HN 0.273 nan 8.150 nan 0.000 0.492 137 G N -1.409 107.380 108.800 -0.019 0.000 2.141 137 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.242 137 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.242 137 G C 0.347 175.236 174.900 -0.019 0.000 0.982 137 G CA 0.398 45.487 45.100 -0.018 0.000 0.662 137 G HN 0.498 nan 8.290 nan 0.000 0.527 138 I N 1.226 121.788 120.570 -0.015 0.000 3.927 138 I HA 0.244 4.414 4.170 -0.000 0.000 0.332 138 I C 2.151 178.248 176.117 -0.032 0.000 1.485 138 I CA 1.075 62.363 61.300 -0.020 0.000 1.131 138 I CB 0.258 38.255 38.000 -0.005 0.000 1.092 138 I HN 0.095 nan 8.210 nan 0.000 0.410 139 T N -0.056 114.483 114.554 -0.025 0.000 2.653 139 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 139 T C 1.790 176.396 174.700 -0.157 0.000 1.035 139 T CA 1.901 63.985 62.100 -0.027 0.000 1.154 139 T CB -0.081 68.794 68.868 0.012 0.000 0.862 139 T HN 0.412 nan 8.240 nan 0.000 0.441 140 E N 0.405 120.455 120.200 -0.250 0.000 2.051 140 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 140 E C 2.423 178.688 176.600 -0.558 0.000 0.991 140 E CA 0.829 56.886 56.400 -0.572 0.000 0.799 140 E CB -0.054 29.348 29.700 -0.496 0.000 0.748 140 E HN 0.279 nan 8.360 nan 0.000 0.449 141 K N 0.835 121.103 120.400 -0.221 0.000 2.032 141 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 141 K C 2.080 178.657 176.600 -0.039 0.000 1.048 141 K CA 1.273 57.523 56.287 -0.063 0.000 0.927 141 K CB -0.258 32.238 32.500 -0.006 0.000 0.712 141 K HN 0.030 nan 8.250 nan 0.000 0.441 142 V N 0.992 120.875 119.914 -0.050 0.000 2.261 142 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 142 V C 2.537 178.618 176.094 -0.022 0.000 1.047 142 V CA 1.552 63.846 62.300 -0.010 0.000 1.015 142 V CB -0.296 31.536 31.823 0.016 0.000 0.642 142 V HN 0.131 nan 8.190 nan 0.000 0.446 143 V N -0.675 119.193 119.914 -0.076 0.000 2.343 143 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 143 V C 2.137 178.203 176.094 -0.046 0.000 1.051 143 V CA 2.268 64.522 62.300 -0.076 0.000 1.036 143 V CB -0.574 31.153 31.823 -0.160 0.000 0.654 143 V HN 0.499 nan 8.190 nan 0.000 0.451 144 F N -0.246 119.571 119.950 -0.222 0.000 2.146 144 F HA -0.151 4.377 4.527 0.000 0.000 0.298 144 F C 2.595 178.196 175.800 -0.331 0.000 1.096 144 F CA 1.107 58.862 58.000 -0.408 0.000 1.275 144 F CB -0.139 38.746 39.000 -0.192 0.000 1.008 144 F HN 0.219 nan 8.300 nan 0.000 0.480 145 E N 0.460 120.686 120.200 0.044 0.000 2.038 145 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 145 E C 2.075 178.652 176.600 -0.038 0.000 1.000 145 E CA 1.412 57.820 56.400 0.014 0.000 0.803 145 E CB -0.343 29.378 29.700 0.034 0.000 0.750 145 E HN 0.566 nan 8.360 nan 0.000 0.448 146 Q N -0.113 119.662 119.800 -0.042 0.000 2.135 146 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 146 Q C 2.224 178.163 176.000 -0.101 0.000 0.981 146 Q CA 1.718 57.492 55.803 -0.049 0.000 0.856 146 Q CB -0.109 28.615 28.738 -0.023 0.000 0.902 146 Q HN 0.207 nan 8.270 nan 0.000 0.425 147 T N 0.881 115.314 114.554 -0.201 0.000 2.777 147 T HA -0.137 4.212 4.350 -0.000 0.000 0.266 147 T C 1.681 176.176 174.700 -0.342 0.000 1.040 147 T CA 1.184 63.091 62.100 -0.322 0.000 1.141 147 T CB -0.089 68.426 68.868 -0.589 0.000 0.868 147 T HN 0.226 nan 8.240 nan 0.000 0.444 148 K N 1.089 121.270 120.400 -0.365 0.000 2.097 148 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 148 K C 2.461 179.079 176.600 0.030 0.000 1.049 148 K CA 1.206 57.459 56.287 -0.056 0.000 0.933 148 K CB -0.297 32.253 32.500 0.084 0.000 0.717 148 K HN 0.275 nan 8.250 nan 0.000 0.442 149 A N 1.035 123.847 122.820 -0.013 0.000 1.933 149 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 149 A C 2.029 179.610 177.584 -0.004 0.000 1.175 149 A CA 1.442 53.480 52.037 0.001 0.000 0.628 149 A CB -0.467 18.527 19.000 -0.010 0.000 0.814 149 A HN 0.337 nan 8.150 nan 0.000 0.444 150 I N -0.517 120.042 120.570 -0.019 0.000 2.193 150 I HA -0.197 3.972 4.170 -0.000 0.000 0.240 150 I C 2.964 179.076 176.117 -0.009 0.000 1.084 150 I CA 0.997 62.277 61.300 -0.033 0.000 1.365 150 I CB -0.351 37.625 38.000 -0.040 0.000 1.064 150 I HN 0.314 nan 8.210 nan 0.000 0.410 151 A N 0.235 123.125 122.820 0.116 0.000 1.978 151 A HA -0.247 4.072 4.320 -0.000 0.000 0.220 151 A C 1.841 179.557 177.584 0.220 0.000 1.170 151 A CA 2.013 54.241 52.037 0.319 0.000 0.636 151 A CB -0.618 18.771 19.000 0.649 0.000 0.810 151 A HN 0.361 nan 8.150 nan 0.000 0.448 152 D N -0.055 120.438 120.400 0.154 0.000 2.350 152 D HA -0.053 4.587 4.640 -0.000 0.000 0.216 152 D C 0.720 177.044 176.300 0.040 0.000 0.968 152 D CA 0.640 54.705 54.000 0.107 0.000 0.894 152 D CB -0.141 40.710 40.800 0.086 0.000 0.909 152 D HN 0.441 nan 8.370 nan 0.000 0.520 153 N N -0.154 118.540 118.700 -0.009 0.000 2.235 153 N HA 0.058 4.798 4.740 -0.000 0.000 0.231 153 N C -0.727 174.703 175.510 -0.134 0.000 1.177 153 N CA 0.036 53.050 53.050 -0.060 0.000 0.874 153 N CB 2.196 40.645 38.487 -0.065 0.000 1.097 153 N HN -0.074 nan 8.380 nan 0.000 0.518 154 V N 1.345 121.147 119.914 -0.186 0.000 2.357 154 V HA 0.247 4.367 4.120 -0.000 0.000 0.284 154 V C 0.805 176.751 176.094 -0.246 0.000 1.018 154 V CA -0.431 61.636 62.300 -0.388 0.000 0.841 154 V CB 2.086 33.353 31.823 -0.928 0.000 0.991 154 V HN -0.017 nan 8.190 nan 0.000 0.437 155 K N 1.840 122.128 120.400 -0.186 0.000 2.308 155 K HA 0.157 4.476 4.320 -0.000 0.000 0.197 155 K C 0.076 176.651 176.600 -0.043 0.000 1.049 155 K CA 0.256 56.502 56.287 -0.069 0.000 0.991 155 K CB 0.418 32.889 32.500 -0.048 0.000 0.836 155 K HN 0.671 nan 8.250 nan 0.000 0.500 156 D N -1.168 119.153 120.400 -0.132 0.000 2.620 156 D HA 0.116 4.756 4.640 -0.000 0.000 0.252 156 D C -0.654 175.580 176.300 -0.110 0.000 1.207 156 D CA -0.666 53.305 54.000 -0.049 0.000 0.884 156 D CB 0.621 41.390 40.800 -0.052 0.000 1.262 156 D HN -0.036 nan 8.370 nan 0.000 0.552 157 W N 2.263 123.559 121.300 -0.007 0.000 3.256 157 W HA 0.063 4.723 4.660 0.001 0.000 0.269 157 W C 2.250 178.769 176.519 -0.001 0.000 1.310 157 W CA 0.374 57.720 57.345 0.002 0.000 1.673 157 W CB 0.310 29.779 29.460 0.016 0.000 1.115 157 W HN 0.539 nan 8.180 nan 0.000 0.686 158 S N 0.034 115.820 115.700 0.143 0.000 2.481 158 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 158 S C 1.230 175.863 174.600 0.055 0.000 0.996 158 S CA 0.705 58.965 58.200 0.101 0.000 0.942 158 S CB -0.177 63.059 63.200 0.060 0.000 0.768 158 S HN 0.267 nan 8.310 nan 0.000 0.520 159 K N 1.120 121.511 120.400 -0.016 0.000 2.618 159 K HA 0.367 4.687 4.320 -0.000 0.000 0.207 159 K C -1.055 175.513 176.600 -0.054 0.000 1.058 159 K CA -0.148 56.076 56.287 -0.105 0.000 1.086 159 K CB 1.348 33.697 32.500 -0.252 0.000 0.827 159 K HN 0.200 nan 8.250 nan 0.000 0.481 160 V N 1.587 121.524 119.914 0.038 0.000 2.435 160 V HA 0.344 4.464 4.120 -0.000 0.000 0.290 160 V C -0.151 176.016 176.094 0.121 0.000 1.030 160 V CA -0.904 61.430 62.300 0.057 0.000 0.881 160 V CB 2.015 33.800 31.823 -0.063 0.000 0.983 160 V HN -0.137 nan 8.190 nan 0.000 0.445 161 V N 5.877 125.823 119.914 0.053 0.000 2.540 161 V HA 0.477 4.597 4.120 -0.000 0.000 0.302 161 V C -0.297 175.758 176.094 -0.065 0.000 1.035 161 V CA -0.547 61.680 62.300 -0.121 0.000 0.873 161 V CB 1.918 33.407 31.823 -0.556 0.000 0.992 161 V HN 0.644 nan 8.190 nan 0.000 0.428 162 L N 4.128 125.334 121.223 -0.029 0.000 2.289 162 L HA 0.778 5.118 4.340 -0.000 0.000 0.285 162 L C 0.336 177.178 176.870 -0.047 0.000 1.049 162 L CA -0.341 54.495 54.840 -0.008 0.000 0.804 162 L CB 1.577 43.656 42.059 0.032 0.000 1.195 162 L HN 0.758 nan 8.230 nan 0.000 0.428 163 A N 3.635 126.438 122.820 -0.028 0.000 2.291 163 A HA 0.411 4.730 4.320 -0.000 0.000 0.311 163 A C -1.328 176.260 177.584 0.006 0.000 1.224 163 A CA -0.388 51.638 52.037 -0.018 0.000 0.821 163 A CB 0.536 19.521 19.000 -0.024 0.000 1.172 163 A HN 0.561 nan 8.150 nan 0.000 0.494 164 Y N 1.738 121.976 120.300 -0.104 0.000 2.383 164 Y HA 0.538 5.088 4.550 -0.000 0.000 0.344 164 Y C -0.097 175.735 175.900 -0.113 0.000 0.986 164 Y CA -0.573 57.477 58.100 -0.084 0.000 1.175 164 Y CB 0.912 39.326 38.460 -0.075 0.000 1.152 164 Y HN 0.689 nan 8.280 nan 0.000 0.511 165 E N 8.922 128.697 120.200 -0.709 0.000 2.402 165 E HA 0.353 4.703 4.350 -0.000 0.000 0.244 165 E C -2.748 173.367 176.600 -0.809 0.000 0.945 165 E CA -2.713 53.229 56.400 -0.763 0.000 0.774 165 E CB 1.056 30.472 29.700 -0.473 0.000 1.296 165 E HN 0.416 nan 8.360 nan 0.000 0.414 166 P HA -0.069 nan 4.420 nan 0.000 0.263 166 P C 0.818 177.631 177.300 -0.812 0.000 1.195 166 P CA 0.062 62.609 63.100 -0.922 0.000 0.762 166 P CB 1.090 31.947 31.700 -1.405 0.000 0.799 167 V N 4.161 123.788 119.914 -0.477 0.000 2.490 167 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 167 V C 1.932 177.902 176.094 -0.206 0.000 1.061 167 V CA 1.605 63.744 62.300 -0.269 0.000 1.064 167 V CB -1.233 30.503 31.823 -0.145 0.000 0.670 167 V HN 0.719 nan 8.190 nan 0.000 0.461 168 W N 0.397 121.670 121.300 -0.045 0.000 2.611 168 W HA 0.166 4.826 4.660 -0.000 0.000 0.251 168 W C 1.795 178.320 176.519 0.010 0.000 1.265 168 W CA 0.759 58.093 57.345 -0.019 0.000 1.295 168 W CB -0.741 28.711 29.460 -0.013 0.000 1.129 168 W HN 0.310 nan 8.180 nan 0.000 0.630 169 A N 0.864 123.437 122.820 -0.411 0.000 2.267 169 A HA 0.257 4.577 4.320 -0.000 0.000 0.213 169 A C 0.780 178.290 177.584 -0.123 0.000 1.192 169 A CA -0.144 51.743 52.037 -0.251 0.000 0.851 169 A CB -0.471 18.210 19.000 -0.532 0.000 0.881 169 A HN 0.183 nan 8.150 nan 0.000 0.494 170 I N 0.483 120.971 120.570 -0.137 0.000 2.322 170 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 170 I C 1.431 177.550 176.117 0.004 0.000 1.060 170 I CA 0.643 61.895 61.300 -0.079 0.000 1.309 170 I CB 0.653 38.592 38.000 -0.102 0.000 1.415 170 I HN 0.380 nan 8.210 nan 0.000 0.492 171 G N 4.043 112.859 108.800 0.025 0.000 2.168 171 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.263 171 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.263 171 G C 0.826 175.760 174.900 0.058 0.000 0.977 171 G CA 0.829 45.955 45.100 0.044 0.000 0.659 171 G HN 0.685 nan 8.290 nan 0.000 0.533 172 T N -3.278 111.321 114.554 0.075 0.000 3.014 172 T HA 0.448 4.798 4.350 -0.000 0.000 0.250 172 T C 2.463 177.236 174.700 0.121 0.000 1.060 172 T CA 1.653 63.811 62.100 0.097 0.000 1.040 172 T CB 0.482 69.424 68.868 0.123 0.000 0.971 172 T HN 2.119 nan 8.240 nan 0.000 0.497 173 G N 1.475 110.360 108.800 0.142 0.000 2.199 173 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.254 173 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.254 173 G C -0.051 175.038 174.900 0.315 0.000 0.982 173 G CA 0.126 45.339 45.100 0.189 0.000 0.632 173 G HN 0.625 nan 8.290 nan 0.000 0.529 174 L N 1.494 122.891 121.223 0.291 0.000 2.290 174 L HA 0.571 4.911 4.340 -0.000 0.000 0.284 174 L C 0.853 177.980 176.870 0.429 0.000 1.078 174 L CA -1.089 53.950 54.840 0.330 0.000 0.815 174 L CB 0.367 42.624 42.059 0.331 0.000 1.162 174 L HN 0.368 nan 8.230 nan 0.000 0.435 175 W N 1.879 123.307 121.300 0.214 0.000 2.719 175 W HA 0.787 5.446 4.660 -0.001 0.000 0.352 175 W C -0.374 176.308 176.519 0.272 0.000 1.085 175 W CA -1.902 55.565 57.345 0.204 0.000 1.187 175 W CB 0.996 30.542 29.460 0.144 0.000 1.417 175 W HN 0.510 nan 8.180 nan 0.000 0.557 176 A N 2.373 125.414 122.820 0.368 0.000 2.462 176 A HA 0.427 4.747 4.320 -0.000 0.000 0.243 176 A C 0.845 178.441 177.584 0.020 0.000 1.076 176 A CA 0.180 52.376 52.037 0.264 0.000 0.773 176 A CB -0.327 18.823 19.000 0.251 0.000 1.010 176 A HN 0.626 nan 8.150 nan 0.000 0.493 177 T N 0.824 115.326 114.554 -0.086 0.000 2.855 177 T HA 0.235 4.585 4.350 -0.000 0.000 0.314 177 T C -1.771 172.915 174.700 -0.024 0.000 1.077 177 T CA -0.676 61.327 62.100 -0.161 0.000 1.095 177 T CB 0.195 68.972 68.868 -0.151 0.000 0.987 177 T HN 0.380 nan 8.240 nan 0.000 0.546 178 P HA -0.113 nan 4.420 nan 0.000 0.216 178 P C 1.543 178.832 177.300 -0.018 0.000 1.150 178 P CA 1.126 64.235 63.100 0.016 0.000 0.843 178 P CB 0.025 31.756 31.700 0.051 0.000 0.787 179 Q N -0.883 118.909 119.800 -0.013 0.000 2.123 179 Q HA -0.108 4.232 4.340 -0.000 0.000 0.199 179 Q C 2.303 178.313 176.000 0.018 0.000 0.966 179 Q CA 1.331 57.129 55.803 -0.009 0.000 0.845 179 Q CB -0.752 27.977 28.738 -0.014 0.000 0.907 179 Q HN 0.377 nan 8.270 nan 0.000 0.439 180 Q N -0.227 119.597 119.800 0.041 0.000 2.084 180 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 180 Q C 2.056 178.149 176.000 0.155 0.000 0.978 180 Q CA 1.412 57.284 55.803 0.114 0.000 0.844 180 Q CB -0.240 28.611 28.738 0.188 0.000 0.898 180 Q HN 0.440 nan 8.270 nan 0.000 0.426 181 A N 0.702 123.580 122.820 0.097 0.000 1.873 181 A HA -0.258 4.061 4.320 -0.000 0.000 0.215 181 A C 2.034 179.632 177.584 0.024 0.000 1.186 181 A CA 1.665 53.760 52.037 0.097 0.000 0.616 181 A CB -0.625 18.257 19.000 -0.198 0.000 0.823 181 A HN 0.290 nan 8.150 nan 0.000 0.442 182 Q N 0.354 120.131 119.800 -0.037 0.000 2.135 182 Q HA -0.223 4.116 4.340 -0.000 0.000 0.204 182 Q C 1.909 177.944 176.000 0.058 0.000 0.981 182 Q CA 2.405 58.201 55.803 -0.013 0.000 0.856 182 Q CB -0.421 28.297 28.738 -0.032 0.000 0.902 182 Q HN 0.769 nan 8.270 nan 0.000 0.425 183 E N -0.957 119.274 120.200 0.052 0.000 2.023 183 E HA -0.186 4.163 4.350 -0.000 0.000 0.196 183 E C 1.812 178.439 176.600 0.044 0.000 1.003 183 E CA 1.901 58.329 56.400 0.047 0.000 0.809 183 E CB -0.089 29.633 29.700 0.036 0.000 0.755 183 E HN 0.307 nan 8.360 nan 0.000 0.449 184 V N 1.175 121.099 119.914 0.016 0.000 2.343 184 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 184 V C 2.304 178.385 176.094 -0.022 0.000 1.051 184 V CA 2.130 64.353 62.300 -0.128 0.000 1.036 184 V CB -0.812 30.693 31.823 -0.530 0.000 0.654 184 V HN 0.414 nan 8.190 nan 0.000 0.451 185 H N 0.223 119.259 119.070 -0.057 0.000 2.389 185 H HA -0.155 4.400 4.556 -0.002 0.000 0.299 185 H C 2.449 177.808 175.328 0.052 0.000 1.081 185 H CA 1.679 57.738 56.048 0.019 0.000 1.345 185 H CB 0.208 30.018 29.762 0.080 0.000 1.393 185 H HN 0.680 nan 8.280 nan 0.000 0.520 186 E N 1.784 122.093 120.200 0.181 0.000 2.152 186 E HA -0.127 4.222 4.350 -0.000 0.000 0.192 186 E C 1.738 178.425 176.600 0.144 0.000 0.983 186 E CA 0.763 57.247 56.400 0.140 0.000 0.818 186 E CB 0.007 29.774 29.700 0.112 0.000 0.758 186 E HN 0.337 nan 8.360 nan 0.000 0.467 187 K N 0.616 121.110 120.400 0.156 0.000 2.062 187 K HA -0.014 4.305 4.320 -0.000 0.000 0.205 187 K C 2.302 179.125 176.600 0.372 0.000 1.051 187 K CA 1.133 57.574 56.287 0.257 0.000 0.941 187 K CB -0.092 32.535 32.500 0.211 0.000 0.719 187 K HN 0.160 nan 8.250 nan 0.000 0.440 188 L N 0.576 121.956 121.223 0.262 0.000 2.046 188 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 188 L C 2.679 179.662 176.870 0.188 0.000 1.077 188 L CA 1.205 56.183 54.840 0.230 0.000 0.747 188 L CB -0.320 41.763 42.059 0.041 0.000 0.896 188 L HN 0.172 nan 8.230 nan 0.000 0.432 189 R N -0.055 120.525 120.500 0.133 0.000 2.092 189 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 189 R C 2.240 178.589 176.300 0.081 0.000 1.119 189 R CA 1.275 57.428 56.100 0.088 0.000 0.970 189 R CB -0.350 29.995 30.300 0.074 0.000 0.864 189 R HN 0.412 nan 8.270 nan 0.000 0.440 190 G N -0.687 108.181 108.800 0.114 0.000 2.421 190 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.217 190 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.217 190 G C 1.118 176.044 174.900 0.043 0.000 1.143 190 G CA 0.264 45.405 45.100 0.068 0.000 0.784 190 G HN 0.499 nan 8.290 nan 0.000 0.541 191 W N 0.624 121.866 121.300 -0.097 0.000 2.355 191 W HA -0.044 4.615 4.660 -0.001 0.000 0.309 191 W C 2.146 178.615 176.519 -0.083 0.000 1.206 191 W CA 0.624 57.859 57.345 -0.184 0.000 1.284 191 W CB -0.103 29.048 29.460 -0.515 0.000 1.145 191 W HN 0.082 nan 8.180 nan 0.000 0.502 192 L N 1.375 122.748 121.223 0.251 0.000 2.083 192 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 192 L C 2.409 179.170 176.870 -0.183 0.000 1.083 192 L CA 2.027 56.879 54.840 0.020 0.000 0.752 192 L CB -1.703 40.300 42.059 -0.093 0.000 0.899 192 L HN 0.089 nan 8.230 nan 0.000 0.433 193 K N -0.570 119.741 120.400 -0.149 0.000 2.025 193 K HA -0.152 4.167 4.320 -0.000 0.000 0.207 193 K C 2.213 178.659 176.600 -0.257 0.000 1.049 193 K CA 1.696 57.878 56.287 -0.175 0.000 0.933 193 K CB 0.085 32.515 32.500 -0.117 0.000 0.714 193 K HN 0.437 nan 8.250 nan 0.000 0.438 194 S N -0.959 114.525 115.700 -0.359 0.000 2.425 194 S HA -0.080 4.390 4.470 -0.000 0.000 0.225 194 S C 1.508 175.678 174.600 -0.717 0.000 1.024 194 S CA 0.768 58.654 58.200 -0.524 0.000 0.951 194 S CB -0.324 62.511 63.200 -0.608 0.000 0.796 194 S HN 0.465 nan 8.310 nan 0.000 0.498 195 H N -0.354 118.322 119.070 -0.657 0.000 2.595 195 H HA 0.441 4.997 4.556 -0.000 0.000 0.265 195 H C 1.361 176.428 175.328 -0.435 0.000 0.953 195 H CA 0.722 56.337 56.048 -0.721 0.000 1.197 195 H CB 0.581 29.447 29.762 -1.494 0.000 1.438 195 H HN 0.258 nan 8.280 nan 0.000 0.531 196 V N -1.234 118.513 119.914 -0.279 0.000 3.938 196 V HA 0.273 4.393 4.120 -0.000 0.000 0.193 196 V C 0.288 176.270 176.094 -0.187 0.000 1.148 196 V CA 0.566 62.751 62.300 -0.191 0.000 1.354 196 V CB 0.750 32.395 31.823 -0.296 0.000 1.627 196 V HN 0.383 nan 8.190 nan 0.000 0.512 197 S N -1.400 114.168 115.700 -0.220 0.000 2.611 197 S HA 0.240 4.710 4.470 -0.000 0.000 0.270 197 S C -0.386 174.118 174.600 -0.160 0.000 1.131 197 S CA -0.297 57.803 58.200 -0.165 0.000 0.826 197 S CB 1.162 64.289 63.200 -0.122 0.000 1.095 197 S HN 0.250 nan 8.310 nan 0.000 0.461 198 D N 1.268 121.596 120.400 -0.119 0.000 2.117 198 D HA -0.008 4.632 4.640 -0.000 0.000 0.198 198 D C 2.248 178.497 176.300 -0.084 0.000 0.982 198 D CA 1.732 55.674 54.000 -0.096 0.000 0.828 198 D CB -0.653 40.103 40.800 -0.072 0.000 0.967 198 D HN 0.722 nan 8.370 nan 0.000 0.464 199 A N 0.948 123.723 122.820 -0.075 0.000 1.940 199 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 199 A C 2.554 180.093 177.584 -0.075 0.000 1.176 199 A CA 1.222 53.226 52.037 -0.056 0.000 0.631 199 A CB -0.725 18.253 19.000 -0.037 0.000 0.814 199 A HN 0.148 nan 8.150 nan 0.000 0.446 200 V N -0.511 119.319 119.914 -0.140 0.000 2.453 200 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 200 V C 3.016 178.985 176.094 -0.210 0.000 1.048 200 V CA 1.672 63.837 62.300 -0.224 0.000 1.049 200 V CB -0.968 30.558 31.823 -0.495 0.000 0.672 200 V HN 0.619 nan 8.190 nan 0.000 0.457 201 A N -0.809 121.902 122.820 -0.182 0.000 1.902 201 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 201 A C 2.102 179.652 177.584 -0.057 0.000 1.181 201 A CA 1.677 53.643 52.037 -0.118 0.000 0.623 201 A CB -0.453 18.492 19.000 -0.092 0.000 0.818 201 A HN 0.493 nan 8.150 nan 0.000 0.443 202 Q N 0.086 119.858 119.800 -0.046 0.000 2.230 202 Q HA -0.052 4.287 4.340 -0.000 0.000 0.202 202 Q C 2.271 178.272 176.000 0.003 0.000 0.963 202 Q CA 1.663 57.457 55.803 -0.015 0.000 0.866 202 Q CB -0.362 28.367 28.738 -0.015 0.000 0.931 202 Q HN 0.823 nan 8.270 nan 0.000 0.452 203 S N -2.327 113.372 115.700 -0.001 0.000 2.502 203 S HA 0.150 4.620 4.470 -0.000 0.000 0.215 203 S C 0.748 175.377 174.600 0.048 0.000 1.009 203 S CA -0.299 57.918 58.200 0.029 0.000 0.908 203 S CB 0.246 63.467 63.200 0.035 0.000 0.801 203 S HN 0.027 nan 8.310 nan 0.000 0.505 204 T N 3.550 118.123 114.554 0.032 0.000 2.743 204 T HA 0.460 4.810 4.350 -0.000 0.000 0.293 204 T C -0.242 174.485 174.700 0.044 0.000 0.945 204 T CA -0.418 61.721 62.100 0.065 0.000 1.030 204 T CB 0.773 69.674 68.868 0.055 0.000 0.912 204 T HN 0.169 nan 8.240 nan 0.000 0.483 205 R N 2.662 123.177 120.500 0.025 0.000 2.489 205 R HA 0.356 4.696 4.340 -0.000 0.000 0.287 205 R C -0.212 176.070 176.300 -0.030 0.000 1.053 205 R CA 0.132 56.222 56.100 -0.017 0.000 1.036 205 R CB -0.025 30.210 30.300 -0.108 0.000 0.966 205 R HN 0.580 nan 8.270 nan 0.000 0.432 206 I N 5.486 126.061 120.570 0.008 0.000 2.410 206 I HA 0.359 4.529 4.170 -0.000 0.000 0.286 206 I C 0.036 176.204 176.117 0.084 0.000 1.009 206 I CA -0.751 60.540 61.300 -0.015 0.000 1.111 206 I CB 1.022 38.993 38.000 -0.049 0.000 1.262 206 I HN 0.526 nan 8.210 nan 0.000 0.443 207 I N 2.932 123.537 120.570 0.058 0.000 2.648 207 I HA 0.541 4.711 4.170 -0.000 0.000 0.304 207 I C -1.282 175.049 176.117 0.357 0.000 1.009 207 I CA -0.886 60.506 61.300 0.152 0.000 1.114 207 I CB 1.967 39.973 38.000 0.010 0.000 1.293 207 I HN 0.502 nan 8.210 nan 0.000 0.449 208 Y N 3.046 123.538 120.300 0.320 0.000 2.342 208 Y HA 0.768 5.317 4.550 -0.001 0.000 0.334 208 Y C -0.028 176.044 175.900 0.287 0.000 1.067 208 Y CA -0.226 58.104 58.100 0.384 0.000 1.128 208 Y CB 1.681 40.368 38.460 0.380 0.000 1.200 208 Y HN 0.854 nan 8.280 nan 0.000 0.464 209 G N 1.517 109.818 108.800 -0.831 0.000 2.563 209 G HA2 0.556 4.516 3.960 -0.000 0.000 0.302 209 G HA3 0.556 4.516 3.960 -0.000 0.000 0.302 209 G C -0.741 173.528 174.900 -1.052 0.000 1.301 209 G CA -0.759 43.929 45.100 -0.687 0.000 0.965 209 G HN 1.402 nan 8.290 nan 0.000 0.480 210 G N -0.514 107.990 108.800 -0.493 0.000 2.344 210 G HA2 0.404 4.364 3.960 -0.000 0.000 0.252 210 G HA3 0.404 4.364 3.960 -0.000 0.000 0.252 210 G C 0.269 175.192 174.900 0.039 0.000 1.415 210 G CA 0.228 45.160 45.100 -0.280 0.000 1.224 210 G HN 1.834 nan 8.290 nan 0.000 0.616 211 S N -1.957 113.763 115.700 0.034 0.000 3.682 211 S HA -0.210 4.260 4.470 -0.000 0.000 0.354 211 S C 0.870 175.471 174.600 0.002 0.000 1.034 211 S CA 0.700 58.942 58.200 0.069 0.000 1.084 211 S CB -1.352 61.950 63.200 0.170 0.000 0.903 211 S HN 1.734 nan 8.310 nan 0.000 0.470 212 V N 2.147 122.044 119.914 -0.028 0.000 2.555 212 V HA 0.562 4.682 4.120 -0.000 0.000 0.286 212 V C 1.018 176.988 176.094 -0.208 0.000 1.044 212 V CA 0.651 62.839 62.300 -0.187 0.000 1.026 212 V CB 1.276 32.938 31.823 -0.268 0.000 0.981 212 V HN 0.731 nan 8.190 nan 0.000 0.480 213 T N 1.115 115.489 114.554 -0.301 0.000 2.804 213 T HA 0.544 4.893 4.350 -0.000 0.000 0.290 213 T C 1.162 175.727 174.700 -0.225 0.000 1.099 213 T CA -0.007 61.965 62.100 -0.213 0.000 1.011 213 T CB 1.585 70.330 68.868 -0.205 0.000 1.291 213 T HN 0.631 nan 8.240 nan 0.000 0.523 214 G N -0.332 108.385 108.800 -0.138 0.000 2.448 214 G HA2 0.105 4.065 3.960 -0.000 0.000 0.219 214 G HA3 0.105 4.065 3.960 -0.000 0.000 0.219 214 G C 1.386 176.202 174.900 -0.140 0.000 1.127 214 G CA 0.726 45.757 45.100 -0.115 0.000 0.766 214 G HN 1.101 nan 8.290 nan 0.000 0.552 215 G N 1.182 109.878 108.800 -0.173 0.000 2.421 215 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 215 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 215 G C 1.465 176.212 174.900 -0.254 0.000 1.143 215 G CA 1.194 46.191 45.100 -0.171 0.000 0.784 215 G HN 0.634 nan 8.290 nan 0.000 0.541 216 N N -0.019 118.420 118.700 -0.434 0.000 2.220 216 N HA -0.029 4.711 4.740 -0.000 0.000 0.195 216 N C 1.833 177.127 175.510 -0.361 0.000 1.123 216 N CA 0.728 53.428 53.050 -0.582 0.000 0.874 216 N CB -0.899 36.711 38.487 -1.462 0.000 0.995 216 N HN 0.352 nan 8.380 nan 0.000 0.498 217 C N 0.018 119.132 119.300 -0.310 0.000 2.435 217 C HA 0.186 4.646 4.460 -0.000 0.000 0.279 217 C C 2.128 177.151 174.990 0.055 0.000 1.321 217 C CA 0.197 59.054 59.018 -0.268 0.000 1.752 217 C CB -0.825 26.712 27.740 -0.338 0.000 1.959 217 C HN 0.268 nan 8.230 nan 0.000 0.500 218 K N 1.297 121.703 120.400 0.010 0.000 2.057 218 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 218 K C 2.066 178.705 176.600 0.066 0.000 1.049 218 K CA 2.139 58.450 56.287 0.040 0.000 0.931 218 K CB -0.202 32.297 32.500 -0.002 0.000 0.714 218 K HN 0.586 nan 8.250 nan 0.000 0.440 219 E N 1.021 121.255 120.200 0.058 0.000 2.072 219 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 219 E C 1.990 178.659 176.600 0.115 0.000 0.985 219 E CA 0.835 57.284 56.400 0.082 0.000 0.801 219 E CB -0.132 29.633 29.700 0.108 0.000 0.750 219 E HN 0.156 nan 8.360 nan 0.000 0.452 220 L N 0.446 121.767 121.223 0.163 0.000 2.046 220 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 220 L C 2.442 179.461 176.870 0.248 0.000 1.077 220 L CA 1.110 56.078 54.840 0.214 0.000 0.747 220 L CB -0.470 41.786 42.059 0.328 0.000 0.896 220 L HN 0.178 nan 8.230 nan 0.000 0.432 221 A N -0.132 122.908 122.820 0.367 0.000 2.019 221 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 221 A C 2.444 180.089 177.584 0.103 0.000 1.164 221 A CA 1.746 53.941 52.037 0.262 0.000 0.644 221 A CB -0.579 18.587 19.000 0.278 0.000 0.805 221 A HN 0.527 nan 8.150 nan 0.000 0.449 222 S N -0.822 114.925 115.700 0.078 0.000 2.522 222 S HA 0.004 4.474 4.470 -0.000 0.000 0.227 222 S C 0.768 175.411 174.600 0.071 0.000 0.986 222 S CA -0.019 58.212 58.200 0.051 0.000 0.929 222 S CB -0.220 63.001 63.200 0.034 0.000 0.769 222 S HN 0.493 nan 8.310 nan 0.000 0.529 223 Q N 1.268 121.096 119.800 0.047 0.000 2.352 223 Q HA 0.202 4.542 4.340 -0.000 0.000 0.260 223 Q C 0.733 176.795 176.000 0.103 0.000 0.976 223 Q CA 0.352 56.154 55.803 -0.003 0.000 0.881 223 Q CB 0.258 28.974 28.738 -0.036 0.000 1.235 223 Q HN 0.650 nan 8.270 nan 0.000 0.419 224 H N 0.633 119.716 119.070 0.022 0.000 2.457 224 H HA -0.044 4.514 4.556 0.004 0.000 0.294 224 H C 0.109 175.468 175.328 0.051 0.000 1.064 224 H CA 0.571 56.638 56.048 0.032 0.000 1.330 224 H CB 0.808 30.588 29.762 0.030 0.000 1.395 224 H HN 0.524 nan 8.280 nan 0.000 0.541 225 D N 0.852 121.357 120.400 0.176 0.000 2.479 225 D HA 0.048 4.688 4.640 -0.000 0.000 0.218 225 D C -0.247 176.176 176.300 0.205 0.000 1.177 225 D CA 0.145 54.251 54.000 0.177 0.000 0.830 225 D CB 1.122 42.035 40.800 0.188 0.000 1.014 225 D HN 0.077 nan 8.370 nan 0.000 0.503 226 V N 0.876 120.845 119.914 0.090 0.000 2.350 226 V HA 0.235 4.354 4.120 -0.000 0.000 0.276 226 V C -0.005 176.139 176.094 0.084 0.000 1.028 226 V CA -0.318 62.010 62.300 0.047 0.000 0.860 226 V CB 1.593 33.274 31.823 -0.236 0.000 0.990 226 V HN -0.149 nan 8.190 nan 0.000 0.453 227 D N 5.098 125.544 120.400 0.077 0.000 2.342 227 D HA 0.443 5.083 4.640 -0.000 0.000 0.221 227 D C 0.767 176.870 176.300 -0.329 0.000 1.101 227 D CA 1.237 55.258 54.000 0.036 0.000 0.837 227 D CB 0.978 41.808 40.800 0.049 0.000 0.938 227 D HN 1.077 nan 8.370 nan 0.000 0.508 228 G N -0.123 108.301 108.800 -0.626 0.000 2.339 228 G HA2 0.219 4.178 3.960 -0.000 0.000 0.275 228 G HA3 0.219 4.178 3.960 -0.000 0.000 0.275 228 G C -1.775 172.560 174.900 -0.941 0.000 1.323 228 G CA -1.061 43.286 45.100 -1.254 0.000 0.927 228 G HN 0.011 nan 8.290 nan 0.000 0.486 229 F N -0.986 118.919 119.950 -0.076 0.000 2.613 229 F HA 0.763 5.291 4.527 0.002 0.000 0.310 229 F C -0.415 175.427 175.800 0.070 0.000 1.085 229 F CA -0.936 57.103 58.000 0.065 0.000 0.945 229 F CB 2.173 41.234 39.000 0.102 0.000 1.298 229 F HN 0.481 nan 8.300 nan 0.000 0.455 230 L N 2.960 124.334 121.223 0.251 0.000 2.287 230 L HA 0.785 5.125 4.340 -0.000 0.000 0.287 230 L C -1.121 175.833 176.870 0.141 0.000 1.022 230 L CA -0.659 54.276 54.840 0.158 0.000 0.814 230 L CB 1.284 43.391 42.059 0.081 0.000 1.217 230 L HN 0.399 nan 8.230 nan 0.000 0.420 231 V N 5.699 125.709 119.914 0.160 0.000 2.448 231 V HA 0.686 4.806 4.120 -0.000 0.000 0.295 231 V C 0.646 176.782 176.094 0.070 0.000 1.025 231 V CA 0.029 62.413 62.300 0.141 0.000 0.859 231 V CB 0.878 32.870 31.823 0.282 0.000 0.988 231 V HN 0.877 nan 8.190 nan 0.000 0.431 232 G N 3.088 111.918 108.800 0.050 0.000 2.548 232 G HA2 0.276 4.235 3.960 -0.000 0.000 0.221 232 G HA3 0.276 4.235 3.960 -0.000 0.000 0.221 232 G C 1.411 176.333 174.900 0.036 0.000 1.796 232 G CA 0.658 45.783 45.100 0.041 0.000 0.889 232 G HN 0.885 nan 8.290 nan 0.000 0.599 233 G N 0.995 109.813 108.800 0.030 0.000 2.469 233 G HA2 0.007 3.967 3.960 -0.000 0.000 0.219 233 G HA3 0.007 3.967 3.960 -0.000 0.000 0.219 233 G C 1.908 176.814 174.900 0.009 0.000 1.150 233 G CA 1.831 46.941 45.100 0.018 0.000 0.763 233 G HN 0.822 nan 8.290 nan 0.000 0.561 234 A N 0.856 123.691 122.820 0.024 0.000 2.168 234 A HA 0.175 4.495 4.320 -0.000 0.000 0.215 234 A C 2.540 180.164 177.584 0.067 0.000 1.152 234 A CA 1.817 53.882 52.037 0.046 0.000 0.716 234 A CB -0.413 18.620 19.000 0.055 0.000 0.794 234 A HN 0.716 nan 8.150 nan 0.000 0.465 235 S N -0.462 115.224 115.700 -0.024 0.000 2.515 235 S HA 0.080 4.550 4.470 -0.000 0.000 0.231 235 S C 1.216 175.663 174.600 -0.255 0.000 0.987 235 S CA 0.674 58.665 58.200 -0.348 0.000 0.936 235 S CB -0.448 62.495 63.200 -0.428 0.000 0.766 235 S HN 0.458 nan 8.310 nan 0.000 0.528 236 L N 0.180 121.316 121.223 -0.145 0.000 2.653 236 L HA 0.402 4.742 4.340 -0.000 0.000 0.231 236 L C 0.308 177.098 176.870 -0.133 0.000 1.153 236 L CA 0.001 54.710 54.840 -0.217 0.000 0.933 236 L CB -0.119 41.832 42.059 -0.179 0.000 1.175 236 L HN 0.158 nan 8.230 nan 0.000 0.473 237 K N -0.592 119.779 120.400 -0.048 0.000 2.443 237 K HA 0.384 4.704 4.320 -0.000 0.000 0.251 237 K C -1.968 174.668 176.600 0.059 0.000 0.972 237 K CA -1.763 54.522 56.287 -0.003 0.000 0.833 237 K CB 1.830 34.335 32.500 0.009 0.000 1.317 237 K HN -0.412 nan 8.250 nan 0.000 0.441 238 P HA -0.207 nan 4.420 nan 0.000 0.222 238 P C 0.770 178.126 177.300 0.093 0.000 1.147 238 P CA 1.050 64.194 63.100 0.073 0.000 0.790 238 P CB 0.134 31.857 31.700 0.039 0.000 0.780 239 E N -0.911 119.336 120.200 0.079 0.000 2.401 239 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 239 E C 1.605 178.274 176.600 0.114 0.000 1.023 239 E CA 0.384 56.824 56.400 0.066 0.000 0.859 239 E CB -1.053 28.665 29.700 0.030 0.000 0.780 239 E HN 0.124 nan 8.360 nan 0.000 0.523 240 F N 2.051 122.007 119.950 0.011 0.000 2.147 240 F HA -0.242 4.286 4.527 0.000 0.000 0.301 240 F C 2.006 177.833 175.800 0.045 0.000 1.084 240 F CA 1.323 59.343 58.000 0.033 0.000 1.268 240 F CB -0.328 38.708 39.000 0.061 0.000 1.009 240 F HN -0.103 nan 8.300 nan 0.000 0.486 241 V N 0.321 120.246 119.914 0.020 0.000 2.332 241 V HA -0.321 3.798 4.120 -0.000 0.000 0.248 241 V C 2.182 178.233 176.094 -0.071 0.000 1.055 241 V CA 2.249 64.512 62.300 -0.061 0.000 1.038 241 V CB -0.709 31.124 31.823 0.017 0.000 0.651 241 V HN 0.280 nan 8.190 nan 0.000 0.450 242 D N -0.037 120.345 120.400 -0.030 0.000 2.144 242 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 242 D C 2.058 178.340 176.300 -0.030 0.000 0.984 242 D CA 1.394 55.381 54.000 -0.021 0.000 0.834 242 D CB -0.127 40.663 40.800 -0.015 0.000 0.955 242 D HN 0.425 nan 8.370 nan 0.000 0.465 243 I N 0.726 121.256 120.570 -0.066 0.000 2.252 243 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 243 I C 2.429 178.566 176.117 0.033 0.000 1.102 243 I CA 0.574 61.850 61.300 -0.040 0.000 1.385 243 I CB -0.101 37.853 38.000 -0.077 0.000 1.064 243 I HN -0.075 nan 8.210 nan 0.000 0.414 244 I N 0.994 121.467 120.570 -0.161 0.000 2.264 244 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 244 I C 1.097 177.270 176.117 0.095 0.000 1.111 244 I CA 1.298 62.539 61.300 -0.098 0.000 1.382 244 I CB -0.342 37.492 38.000 -0.277 0.000 1.060 244 I HN 0.298 nan 8.210 nan 0.000 0.418 245 N N 0.902 119.638 118.700 0.061 0.000 2.327 245 N HA 0.198 4.938 4.740 -0.000 0.000 0.231 245 N C 1.337 176.865 175.510 0.029 0.000 1.130 245 N CA 0.321 53.445 53.050 0.123 0.000 0.845 245 N CB 0.541 39.095 38.487 0.111 0.000 1.073 245 N HN 0.210 nan 8.380 nan 0.000 0.496 246 A N 0.591 123.422 122.820 0.019 0.000 2.019 246 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 246 A C 2.124 179.592 177.584 -0.194 0.000 1.164 246 A CA 1.245 53.281 52.037 -0.002 0.000 0.644 246 A CB -0.152 18.993 19.000 0.242 0.000 0.805 246 A HN 0.209 nan 8.150 nan 0.000 0.449 247 K N -1.014 119.087 120.400 -0.498 0.000 2.459 247 K HA -0.001 4.319 4.320 -0.000 0.000 0.193 247 K C 0.066 176.285 176.600 -0.635 0.000 1.030 247 K CA 0.227 56.108 56.287 -0.678 0.000 1.026 247 K CB 0.011 31.895 32.500 -1.027 0.000 0.809 247 K HN 0.683 nan 8.250 nan 0.000 0.504 248 H N 0.000 119.006 119.070 -0.107 0.000 2.539 248 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 248 H CA 0.000 56.008 56.048 -0.068 0.000 1.023 248 H CB 0.000 29.727 29.762 -0.058 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496