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 2fos_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHHWGYGKHN GPEHWHKDFP IAKGERQSPV DIDTHTAKYD PSLKPLSVSY DATA SEQUENCE DQATSLRILN NGHAFNVEFD DSQDKAVLKG GPLDGTYRLI QFHFHWGSLD DATA SEQUENCE GQGSEHTVDK KKYAAELHLV HWNTXKYGDF GKAVQQPDGL AVLGIFLKVG DATA SEQUENCE SAKPGLQKVV DVLDSIKTKG KSADFTNFDP RGLLPESLDY WTYPGSLTTP DATA SEQUENCE PLLEXVTWIV LKEPISVSSE QVLKFRKLNF NGEGEPEELM VDNWRPAQPL DATA SEQUENCE KNRQIKASFK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.892 174.600 0.486 0.000 1.055 2 S CA 0.000 58.423 58.200 0.371 0.000 1.107 2 S CB 0.000 63.366 63.200 0.277 0.000 0.593 3 H N 2.183 121.327 119.070 0.123 0.000 2.771 3 H HA 0.619 5.179 4.556 0.006 0.000 0.344 3 H C 0.726 176.142 175.328 0.146 0.000 1.260 3 H CA -0.025 56.058 56.048 0.059 0.000 1.276 3 H CB -0.083 29.637 29.762 -0.070 0.000 1.881 3 H HN 0.950 nan 8.280 nan 0.000 0.615 4 H N -2.105 116.879 119.070 -0.142 0.000 3.631 4 H HA -0.157 4.403 4.556 0.006 0.000 0.202 4 H C -0.121 175.127 175.328 -0.132 0.000 1.029 4 H CA 0.724 56.644 56.048 -0.214 0.000 1.208 4 H CB -1.007 28.556 29.762 -0.331 0.000 1.124 4 H HN 0.744 nan 8.280 nan 0.000 0.329 5 W N 1.711 123.006 121.300 -0.008 0.000 2.161 5 W HA 0.530 5.220 4.660 0.051 0.000 0.344 5 W C 0.416 176.860 176.519 -0.125 0.000 1.262 5 W CA 0.110 57.415 57.345 -0.067 0.000 1.270 5 W CB 0.624 29.890 29.460 -0.323 0.000 1.126 5 W HN 0.218 nan 8.180 nan 0.000 0.598 6 G N 0.772 109.652 108.800 0.134 0.000 2.604 6 G HA2 0.338 4.305 3.960 0.013 0.000 0.242 6 G HA3 0.338 4.305 3.960 0.013 0.000 0.242 6 G C -1.679 173.151 174.900 -0.117 0.000 1.208 6 G CA -0.636 44.336 45.100 -0.214 0.000 0.912 6 G HN 0.452 nan 8.290 nan 0.000 0.502 7 Y N 0.797 121.070 120.300 -0.046 0.000 2.527 7 Y HA 0.438 4.989 4.550 0.001 0.000 0.247 7 Y C 1.695 177.525 175.900 -0.116 0.000 1.138 7 Y CA -0.167 57.913 58.100 -0.035 0.000 1.228 7 Y CB 0.963 39.401 38.460 -0.038 0.000 1.252 7 Y HN 0.650 nan 8.280 nan 0.000 0.531 8 G N 0.264 109.047 108.800 -0.028 0.000 2.621 8 G HA2 0.074 4.042 3.960 0.013 0.000 0.271 8 G HA3 0.074 4.042 3.960 0.013 0.000 0.271 8 G C 0.846 175.701 174.900 -0.074 0.000 1.236 8 G CA -0.320 44.753 45.100 -0.044 0.000 0.958 8 G HN 0.189 nan 8.290 nan 0.000 0.512 9 K N -1.238 119.069 120.400 -0.156 0.000 2.148 9 K HA -0.080 4.248 4.320 0.013 0.000 0.204 9 K C 1.835 178.274 176.600 -0.269 0.000 1.050 9 K CA 1.295 57.423 56.287 -0.265 0.000 0.942 9 K CB -0.039 32.192 32.500 -0.447 0.000 0.724 9 K HN 0.573 nan 8.250 nan 0.000 0.446 10 H N -0.915 118.128 119.070 -0.044 0.000 2.563 10 H HA 0.103 4.665 4.556 0.011 0.000 0.264 10 H C 0.328 175.340 175.328 -0.527 0.000 0.957 10 H CA 0.911 56.823 56.048 -0.227 0.000 1.173 10 H CB 0.429 30.098 29.762 -0.155 0.000 1.420 10 H HN 0.410 nan 8.280 nan 0.000 0.551 11 N N -0.241 118.360 118.700 -0.164 0.000 2.217 11 N HA 0.074 4.822 4.740 0.013 0.000 0.239 11 N C 0.745 176.374 175.510 0.199 0.000 1.330 11 N CA 0.055 53.072 53.050 -0.054 0.000 0.838 11 N CB -0.084 38.398 38.487 -0.010 0.000 1.287 11 N HN 0.046 nan 8.380 nan 0.000 0.498 12 G N 1.153 110.020 108.800 0.112 0.000 2.535 12 G HA2 0.333 4.301 3.960 0.013 0.000 0.282 12 G HA3 0.333 4.301 3.960 0.013 0.000 0.282 12 G C -1.515 172.973 174.900 -0.686 0.000 1.350 12 G CA -1.220 43.813 45.100 -0.110 0.000 1.039 12 G HN -0.088 nan 8.290 nan 0.000 0.509 13 P HA -0.111 nan 4.420 nan 0.000 0.217 13 P C 1.540 178.373 177.300 -0.778 0.000 1.148 13 P CA 1.073 63.156 63.100 -1.696 0.000 0.834 13 P CB 0.246 31.285 31.700 -1.101 0.000 0.783 14 E N -1.938 117.997 120.200 -0.442 0.000 2.418 14 E HA -0.132 4.226 4.350 0.013 0.000 0.197 14 E C 1.537 178.039 176.600 -0.163 0.000 1.026 14 E CA 0.882 57.115 56.400 -0.278 0.000 0.862 14 E CB -0.488 29.023 29.700 -0.315 0.000 0.799 14 E HN 0.554 nan 8.360 nan 0.000 0.518 15 H N -1.984 117.061 119.070 -0.041 0.000 2.654 15 H HA 0.011 4.576 4.556 0.015 0.000 0.264 15 H C 1.375 176.812 175.328 0.182 0.000 0.954 15 H CA 0.015 56.110 56.048 0.079 0.000 1.199 15 H CB 0.152 29.965 29.762 0.084 0.000 1.446 15 H HN 0.205 nan 8.280 nan 0.000 0.516 16 W N 1.995 123.398 121.300 0.171 0.000 2.350 16 W HA -0.153 4.516 4.660 0.014 0.000 0.289 16 W C 2.437 179.057 176.519 0.167 0.000 1.215 16 W CA 1.438 58.882 57.345 0.165 0.000 1.236 16 W CB -1.232 28.251 29.460 0.038 0.000 1.130 16 W HN 0.576 nan 8.180 nan 0.000 0.541 17 H N -0.850 118.398 119.070 0.296 0.000 2.489 17 H HA -0.039 4.525 4.556 0.013 0.000 0.295 17 H C 1.807 177.206 175.328 0.117 0.000 1.082 17 H CA 1.834 57.992 56.048 0.183 0.000 1.295 17 H CB -0.614 29.206 29.762 0.096 0.000 1.380 17 H HN 0.035 nan 8.280 nan 0.000 0.548 18 K N 0.111 120.190 120.400 -0.535 0.000 2.148 18 K HA -0.094 4.234 4.320 0.013 0.000 0.204 18 K C 1.073 177.550 176.600 -0.206 0.000 1.050 18 K CA 1.466 57.533 56.287 -0.365 0.000 0.942 18 K CB 0.193 32.506 32.500 -0.312 0.000 0.724 18 K HN 0.527 nan 8.250 nan 0.000 0.446 19 D N -0.905 119.360 120.400 -0.226 0.000 2.392 19 D HA 0.041 4.689 4.640 0.013 0.000 0.206 19 D C -0.348 175.436 176.300 -0.861 0.000 1.046 19 D CA 0.554 54.229 54.000 -0.542 0.000 0.865 19 D CB 0.555 40.933 40.800 -0.703 0.000 0.969 19 D HN 0.058 nan 8.370 nan 0.000 0.509 20 F N 0.982 120.918 119.950 -0.023 0.000 2.622 20 F HA 0.267 4.801 4.527 0.012 0.000 0.338 20 F C -1.823 173.999 175.800 0.035 0.000 1.334 20 F CA -1.818 56.167 58.000 -0.025 0.000 1.179 20 F CB 1.607 40.550 39.000 -0.095 0.000 1.471 20 F HN -0.230 nan 8.300 nan 0.000 0.576 21 P HA -0.186 nan 4.420 nan 0.000 0.221 21 P C 1.895 179.274 177.300 0.132 0.000 1.145 21 P CA 1.030 64.207 63.100 0.128 0.000 0.795 21 P CB 0.586 32.329 31.700 0.070 0.000 0.775 22 I N 0.416 121.062 120.570 0.126 0.000 2.850 22 I HA -0.158 4.020 4.170 0.013 0.000 0.266 22 I C 2.131 178.319 176.117 0.118 0.000 1.257 22 I CA 0.404 61.767 61.300 0.105 0.000 1.465 22 I CB -1.013 37.041 38.000 0.091 0.000 1.091 22 I HN -0.132 nan 8.210 nan 0.000 0.467 23 A N -0.275 122.644 122.820 0.165 0.000 2.032 23 A HA -0.223 4.105 4.320 0.013 0.000 0.221 23 A C 2.097 179.747 177.584 0.111 0.000 1.165 23 A CA 1.556 53.696 52.037 0.172 0.000 0.645 23 A CB -0.496 18.664 19.000 0.266 0.000 0.807 23 A HN 0.492 nan 8.150 nan 0.000 0.453 24 K N -0.196 120.257 120.400 0.089 0.000 2.493 24 K HA 0.224 4.552 4.320 0.013 0.000 0.207 24 K C 0.925 177.549 176.600 0.039 0.000 1.033 24 K CA 0.092 56.402 56.287 0.037 0.000 1.161 24 K CB 0.484 32.988 32.500 0.007 0.000 0.873 24 K HN 0.407 nan 8.250 nan 0.000 0.491 25 G N 0.834 109.668 108.800 0.057 0.000 2.553 25 G HA2 -0.022 3.946 3.960 0.013 0.000 0.278 25 G HA3 -0.022 3.946 3.960 0.013 0.000 0.278 25 G C 0.530 175.461 174.900 0.051 0.000 1.349 25 G CA -0.330 44.802 45.100 0.054 0.000 1.037 25 G HN 0.082 nan 8.290 nan 0.000 0.508 26 E N -0.614 119.618 120.200 0.054 0.000 2.442 26 E HA -0.002 4.356 4.350 0.013 0.000 0.195 26 E C 1.152 177.798 176.600 0.077 0.000 1.030 26 E CA 0.320 56.752 56.400 0.055 0.000 0.869 26 E CB 0.320 30.049 29.700 0.048 0.000 0.857 26 E HN 0.640 nan 8.360 nan 0.000 0.505 27 R N 0.407 120.965 120.500 0.097 0.000 2.638 27 R HA 0.263 4.611 4.340 0.013 0.000 0.269 27 R C -0.178 176.223 176.300 0.168 0.000 1.393 27 R CA -0.400 55.785 56.100 0.142 0.000 1.531 27 R CB 0.298 30.684 30.300 0.143 0.000 1.327 27 R HN -0.236 nan 8.270 nan 0.000 0.709 28 Q N 0.867 120.751 119.800 0.140 0.000 2.260 28 Q HA 0.419 4.767 4.340 0.013 0.000 0.242 28 Q C -0.422 175.671 176.000 0.155 0.000 0.932 28 Q CA -0.188 55.697 55.803 0.138 0.000 0.891 28 Q CB 2.113 30.907 28.738 0.092 0.000 1.222 28 Q HN 0.364 nan 8.270 nan 0.000 0.453 29 S N 1.893 117.677 115.700 0.139 0.000 2.600 29 S HA 0.648 5.126 4.470 0.013 0.000 0.300 29 S C -2.341 172.225 174.600 -0.057 0.000 1.087 29 S CA -1.130 57.090 58.200 0.034 0.000 0.965 29 S CB 2.036 65.255 63.200 0.032 0.000 1.089 29 S HN 0.446 nan 8.310 nan 0.000 0.496 30 P HA 0.465 nan 4.420 nan 0.000 0.289 30 P C -0.936 176.172 177.300 -0.320 0.000 1.299 30 P CA -0.411 62.326 63.100 -0.606 0.000 0.766 30 P CB 0.488 31.648 31.700 -0.899 0.000 1.226 31 V N -4.388 115.330 119.914 -0.327 0.000 3.130 31 V HA 0.541 4.669 4.120 0.013 0.000 0.310 31 V C -0.734 175.280 176.094 -0.135 0.000 1.158 31 V CA -1.123 61.044 62.300 -0.222 0.000 1.029 31 V CB 1.461 33.060 31.823 -0.373 0.000 1.057 31 V HN 0.409 nan 8.190 nan 0.000 0.436 32 D N 1.187 121.511 120.400 -0.127 0.000 2.351 32 D HA 0.394 5.042 4.640 0.013 0.000 0.251 32 D C -0.286 175.911 176.300 -0.172 0.000 1.137 32 D CA -0.014 53.920 54.000 -0.110 0.000 0.879 32 D CB 0.787 41.530 40.800 -0.095 0.000 1.181 32 D HN 0.634 nan 8.370 nan 0.000 0.448 33 I N 3.466 123.912 120.570 -0.207 0.000 2.287 33 I HA 0.115 4.293 4.170 0.013 0.000 0.290 33 I C 0.036 175.952 176.117 -0.335 0.000 1.069 33 I CA -0.591 60.489 61.300 -0.367 0.000 1.237 33 I CB 0.844 38.469 38.000 -0.624 0.000 1.418 33 I HN 0.354 nan 8.210 nan 0.000 0.481 34 D N 5.219 125.477 120.400 -0.236 0.000 2.352 34 D HA 0.021 4.669 4.640 0.013 0.000 0.245 34 D C 1.415 177.620 176.300 -0.159 0.000 1.224 34 D CA -0.197 53.718 54.000 -0.143 0.000 0.879 34 D CB 1.253 42.013 40.800 -0.067 0.000 1.057 34 D HN 0.649 nan 8.370 nan 0.000 0.491 35 T N 1.214 115.658 114.554 -0.183 0.000 2.995 35 T HA -0.147 4.211 4.350 0.013 0.000 0.269 35 T C 1.472 176.084 174.700 -0.146 0.000 1.091 35 T CA 0.914 62.925 62.100 -0.147 0.000 1.128 35 T CB -0.233 68.574 68.868 -0.101 0.000 0.891 35 T HN 0.467 nan 8.240 nan 0.000 0.492 36 H N 0.664 119.756 119.070 0.037 0.000 2.502 36 H HA 0.145 4.709 4.556 0.013 0.000 0.283 36 H C 1.999 177.340 175.328 0.022 0.000 1.015 36 H CA 1.450 57.521 56.048 0.037 0.000 1.298 36 H CB -0.059 29.716 29.762 0.022 0.000 1.411 36 H HN 0.433 nan 8.280 nan 0.000 0.556 37 T N 0.359 114.968 114.554 0.091 0.000 3.051 37 T HA 0.211 4.569 4.350 0.013 0.000 0.255 37 T C 1.105 175.824 174.700 0.032 0.000 1.085 37 T CA 0.260 62.389 62.100 0.049 0.000 1.109 37 T CB 0.004 68.884 68.868 0.020 0.000 0.921 37 T HN 0.304 nan 8.240 nan 0.000 0.488 38 A N 2.095 124.930 122.820 0.025 0.000 2.520 38 A HA 0.364 4.692 4.320 0.013 0.000 0.245 38 A C 0.273 177.891 177.584 0.057 0.000 1.072 38 A CA 0.100 52.171 52.037 0.056 0.000 0.761 38 A CB 0.061 19.132 19.000 0.119 0.000 1.004 38 A HN 0.315 nan 8.150 nan 0.000 0.499 39 K N 2.119 122.547 120.400 0.046 0.000 2.182 39 K HA 0.345 4.673 4.320 0.013 0.000 0.262 39 K C -0.945 175.657 176.600 0.004 0.000 0.957 39 K CA -0.671 55.633 56.287 0.029 0.000 0.842 39 K CB 0.823 33.335 32.500 0.020 0.000 1.099 39 K HN 0.676 nan 8.250 nan 0.000 0.438 40 Y N 3.002 123.225 120.300 -0.129 0.000 2.717 40 Y HA -0.019 4.539 4.550 0.013 0.000 0.330 40 Y C -0.441 175.398 175.900 -0.101 0.000 1.217 40 Y CA 0.290 58.284 58.100 -0.177 0.000 1.506 40 Y CB 0.517 38.879 38.460 -0.165 0.000 1.268 40 Y HN 0.533 nan 8.280 nan 0.000 0.561 41 D N 8.912 128.882 120.400 -0.716 0.000 2.464 41 D HA 0.271 4.919 4.640 0.013 0.000 0.243 41 D C -2.090 173.695 176.300 -0.857 0.000 1.104 41 D CA -2.420 51.224 54.000 -0.594 0.000 0.883 41 D CB 1.406 42.046 40.800 -0.268 0.000 1.050 41 D HN 0.389 nan 8.370 nan 0.000 0.524 42 P HA -0.080 nan 4.420 nan 0.000 0.234 42 P C 0.949 178.115 177.300 -0.223 0.000 1.167 42 P CA 0.439 63.231 63.100 -0.513 0.000 0.763 42 P CB 0.180 31.749 31.700 -0.219 0.000 0.835 43 S N -1.188 114.395 115.700 -0.195 0.000 2.527 43 S HA 0.042 4.520 4.470 0.013 0.000 0.222 43 S C 0.937 175.497 174.600 -0.067 0.000 0.985 43 S CA -0.240 57.903 58.200 -0.095 0.000 0.921 43 S CB -1.060 62.099 63.200 -0.068 0.000 0.772 43 S HN 0.040 nan 8.310 nan 0.000 0.529 44 L N 1.911 123.080 121.223 -0.090 0.000 2.456 44 L HA 0.283 4.631 4.340 0.013 0.000 0.272 44 L C 0.471 177.354 176.870 0.021 0.000 1.189 44 L CA -0.344 54.491 54.840 -0.007 0.000 0.846 44 L CB 0.360 42.429 42.059 0.017 0.000 1.111 44 L HN 0.047 nan 8.230 nan 0.000 0.475 45 K N 3.647 124.072 120.400 0.042 0.000 2.107 45 K HA 0.298 4.626 4.320 0.013 0.000 0.251 45 K C -2.283 174.360 176.600 0.071 0.000 1.012 45 K CA -1.313 54.996 56.287 0.037 0.000 0.920 45 K CB 0.350 32.858 32.500 0.014 0.000 1.033 45 K HN 0.196 nan 8.250 nan 0.000 0.478 46 P HA -0.047 nan 4.420 nan 0.000 0.265 46 P C -0.876 176.443 177.300 0.033 0.000 1.193 46 P CA -0.298 62.836 63.100 0.056 0.000 0.765 46 P CB 0.403 32.116 31.700 0.022 0.000 0.823 47 L N 3.212 124.465 121.223 0.050 0.000 2.426 47 L HA 0.299 4.647 4.340 0.013 0.000 0.271 47 L C 0.278 177.088 176.870 -0.100 0.000 1.169 47 L CA 0.647 55.443 54.840 -0.073 0.000 0.836 47 L CB 0.488 42.467 42.059 -0.133 0.000 1.112 47 L HN 0.259 nan 8.230 nan 0.000 0.465 48 S N 4.255 119.869 115.700 -0.144 0.000 2.669 48 S HA 0.576 5.053 4.470 0.013 0.000 0.315 48 S C -1.040 173.430 174.600 -0.216 0.000 1.106 48 S CA -0.706 57.407 58.200 -0.146 0.000 1.107 48 S CB 0.620 63.756 63.200 -0.107 0.000 0.990 48 S HN 0.388 nan 8.310 nan 0.000 0.471 49 V N 5.258 125.010 119.914 -0.269 0.000 2.333 49 V HA 0.444 4.572 4.120 0.013 0.000 0.274 49 V C -0.104 175.751 176.094 -0.397 0.000 1.028 49 V CA -0.501 61.529 62.300 -0.451 0.000 0.851 49 V CB 1.182 32.668 31.823 -0.561 0.000 1.000 49 V HN 0.889 nan 8.190 nan 0.000 0.456 50 S N 5.171 120.700 115.700 -0.286 0.000 2.426 50 S HA 0.432 4.910 4.470 0.013 0.000 0.236 50 S C -0.212 174.450 174.600 0.102 0.000 1.368 50 S CA -0.398 57.745 58.200 -0.095 0.000 1.154 50 S CB 0.140 63.313 63.200 -0.046 0.000 1.037 50 S HN 0.652 nan 8.310 nan 0.000 0.481 51 Y N 0.677 120.958 120.300 -0.032 0.000 2.507 51 Y HA 0.171 4.731 4.550 0.016 0.000 0.254 51 Y C 1.669 177.563 175.900 -0.009 0.000 1.171 51 Y CA -1.465 56.619 58.100 -0.027 0.000 1.238 51 Y CB -0.462 37.977 38.460 -0.036 0.000 1.148 51 Y HN 0.486 nan 8.280 nan 0.000 0.525 52 D N 0.043 120.518 120.400 0.125 0.000 2.149 52 D HA -0.165 4.483 4.640 0.013 0.000 0.198 52 D C 1.428 177.770 176.300 0.070 0.000 0.990 52 D CA 1.436 55.480 54.000 0.074 0.000 0.839 52 D CB 0.388 41.211 40.800 0.039 0.000 0.948 52 D HN 0.055 nan 8.370 nan 0.000 0.460 53 Q N -0.170 119.676 119.800 0.077 0.000 2.204 53 Q HA 0.339 4.687 4.340 0.013 0.000 0.209 53 Q C -0.291 175.764 176.000 0.091 0.000 0.861 53 Q CA -0.135 55.710 55.803 0.069 0.000 0.971 53 Q CB 0.651 29.421 28.738 0.053 0.000 1.095 53 Q HN 0.295 nan 8.270 nan 0.000 0.486 54 A N 0.997 123.882 122.820 0.107 0.000 2.540 54 A HA 0.205 4.533 4.320 0.013 0.000 0.239 54 A C 0.116 177.843 177.584 0.238 0.000 1.061 54 A CA 0.567 52.694 52.037 0.149 0.000 0.758 54 A CB 0.217 19.259 19.000 0.070 0.000 0.991 54 A HN 0.093 nan 8.150 nan 0.000 0.502 55 T N 2.752 117.496 114.554 0.317 0.000 3.060 55 T HA 0.410 4.768 4.350 0.013 0.000 0.367 55 T C 0.313 175.103 174.700 0.151 0.000 1.229 55 T CA 0.019 62.241 62.100 0.204 0.000 1.104 55 T CB 0.171 69.118 68.868 0.131 0.000 1.083 55 T HN 0.942 nan 8.240 nan 0.000 0.524 56 S N 3.029 118.709 115.700 -0.034 0.000 2.585 56 S HA 0.489 4.967 4.470 0.013 0.000 0.273 56 S C 0.861 175.322 174.600 -0.231 0.000 1.339 56 S CA -0.729 57.173 58.200 -0.497 0.000 1.028 56 S CB 0.891 63.835 63.200 -0.426 0.000 0.906 56 S HN 0.570 nan 8.310 nan 0.000 0.528 57 L N 0.391 121.467 121.223 -0.245 0.000 2.641 57 L HA 0.495 4.843 4.340 0.013 0.000 0.207 57 L C 1.109 177.946 176.870 -0.054 0.000 1.049 57 L CA -0.020 54.757 54.840 -0.106 0.000 0.866 57 L CB 0.253 42.266 42.059 -0.078 0.000 1.264 57 L HN 0.739 nan 8.230 nan 0.000 0.483 58 R N -0.107 120.351 120.500 -0.069 0.000 2.663 58 R HA 0.514 4.861 4.340 0.013 0.000 0.267 58 R C -2.090 174.147 176.300 -0.105 0.000 1.038 58 R CA -0.549 55.529 56.100 -0.037 0.000 0.886 58 R CB 2.669 32.934 30.300 -0.058 0.000 1.249 58 R HN -0.011 nan 8.270 nan 0.000 0.463 59 I N 3.791 124.275 120.570 -0.143 0.000 2.465 59 I HA 0.474 4.652 4.170 0.013 0.000 0.291 59 I C -1.718 174.300 176.117 -0.166 0.000 1.014 59 I CA -1.107 60.033 61.300 -0.266 0.000 1.093 59 I CB 1.710 39.364 38.000 -0.577 0.000 1.267 59 I HN 0.568 nan 8.210 nan 0.000 0.431 60 L N 8.077 129.232 121.223 -0.113 0.000 2.410 60 L HA 0.516 4.863 4.340 0.013 0.000 0.270 60 L C -1.057 175.796 176.870 -0.028 0.000 0.983 60 L CA -0.304 54.492 54.840 -0.074 0.000 0.822 60 L CB 1.656 43.672 42.059 -0.072 0.000 1.285 60 L HN 0.585 nan 8.230 nan 0.000 0.409 61 N N 2.878 121.562 118.700 -0.026 0.000 2.406 61 N HA 0.120 4.868 4.740 0.013 0.000 0.251 61 N C -0.104 175.383 175.510 -0.037 0.000 1.069 61 N CA -0.099 52.954 53.050 0.004 0.000 0.947 61 N CB 0.593 39.083 38.487 0.005 0.000 1.111 61 N HN 0.772 nan 8.380 nan 0.000 0.497 62 N N 2.963 121.602 118.700 -0.102 0.000 2.235 62 N HA 0.158 4.906 4.740 0.013 0.000 0.209 62 N C 1.018 176.452 175.510 -0.126 0.000 1.122 62 N CA 0.248 53.208 53.050 -0.152 0.000 0.845 62 N CB 0.077 38.406 38.487 -0.262 0.000 1.004 62 N HN 0.613 nan 8.380 nan 0.000 0.499 63 G N 0.340 109.121 108.800 -0.032 0.000 2.176 63 G HA2 -0.353 3.615 3.960 0.013 0.000 0.253 63 G HA3 -0.353 3.615 3.960 0.013 0.000 0.253 63 G C 0.539 175.586 174.900 0.244 0.000 0.979 63 G CA 0.762 45.918 45.100 0.093 0.000 0.641 63 G HN 0.789 nan 8.290 nan 0.000 0.530 64 H N -2.239 116.939 119.070 0.180 0.000 3.794 64 H HA 0.778 5.350 4.556 0.026 0.000 0.258 64 H C 0.846 176.294 175.328 0.200 0.000 1.120 64 H CA 0.760 56.995 56.048 0.310 0.000 1.166 64 H CB 0.052 29.968 29.762 0.257 0.000 1.517 64 H HN 1.286 nan 8.280 nan 0.000 0.615 65 A N 0.682 123.454 122.820 -0.079 0.000 2.588 65 A HA 0.547 4.875 4.320 0.013 0.000 0.309 65 A C -1.836 175.754 177.584 0.010 0.000 1.173 65 A CA -0.660 51.345 52.037 -0.053 0.000 0.631 65 A CB 0.432 19.345 19.000 -0.145 0.000 1.364 65 A HN 0.372 nan 8.150 nan 0.000 0.526 66 F N 0.132 120.121 119.950 0.065 0.000 2.495 66 F HA 0.752 5.274 4.527 -0.008 0.000 0.327 66 F C -0.512 175.261 175.800 -0.043 0.000 1.103 66 F CA -0.792 57.175 58.000 -0.055 0.000 0.949 66 F CB 1.321 40.248 39.000 -0.123 0.000 1.142 66 F HN 0.475 nan 8.300 nan 0.000 0.457 67 N N 2.295 121.002 118.700 0.011 0.000 2.372 67 N HA 0.493 5.241 4.740 0.013 0.000 0.291 67 N C -1.532 173.873 175.510 -0.174 0.000 1.024 67 N CA -0.980 52.022 53.050 -0.081 0.000 0.873 67 N CB 2.551 40.989 38.487 -0.081 0.000 1.206 67 N HN 0.430 nan 8.380 nan 0.000 0.486 68 V N 2.527 122.186 119.914 -0.425 0.000 2.385 68 V HA 0.134 4.261 4.120 0.013 0.000 0.269 68 V C 0.098 175.944 176.094 -0.414 0.000 1.043 68 V CA -0.252 61.681 62.300 -0.612 0.000 0.906 68 V CB 0.547 31.677 31.823 -1.155 0.000 0.995 68 V HN 0.653 nan 8.190 nan 0.000 0.467 69 E N 4.125 124.136 120.200 -0.316 0.000 2.231 69 E HA 0.599 4.957 4.350 0.013 0.000 0.277 69 E C -1.279 175.115 176.600 -0.342 0.000 0.999 69 E CA -0.370 55.929 56.400 -0.169 0.000 0.827 69 E CB 1.661 31.294 29.700 -0.113 0.000 1.101 69 E HN 0.497 nan 8.360 nan 0.000 0.393 70 F N 0.623 120.565 119.950 -0.012 0.000 2.538 70 F HA 0.170 4.705 4.527 0.014 0.000 0.325 70 F C 0.273 176.097 175.800 0.040 0.000 1.066 70 F CA -1.104 56.909 58.000 0.022 0.000 0.946 70 F CB 1.281 40.289 39.000 0.013 0.000 1.199 70 F HN 0.297 nan 8.300 nan 0.000 0.473 71 D N 1.770 122.290 120.400 0.201 0.000 2.346 71 D HA 0.062 4.710 4.640 0.013 0.000 0.260 71 D C -0.053 176.364 176.300 0.195 0.000 1.252 71 D CA -0.009 54.086 54.000 0.158 0.000 0.895 71 D CB 0.380 41.248 40.800 0.112 0.000 1.097 71 D HN 0.529 nan 8.370 nan 0.000 0.489 72 D N 0.997 121.527 120.400 0.217 0.000 2.559 72 D HA -0.042 4.606 4.640 0.013 0.000 0.234 72 D C 0.743 177.212 176.300 0.283 0.000 1.226 72 D CA -0.243 53.917 54.000 0.266 0.000 0.830 72 D CB -0.374 40.697 40.800 0.452 0.000 1.028 72 D HN 0.179 nan 8.370 nan 0.000 0.492 73 S N -1.367 114.448 115.700 0.192 0.000 2.603 73 S HA 0.084 4.562 4.470 0.013 0.000 0.220 73 S C 0.693 175.372 174.600 0.132 0.000 0.967 73 S CA -0.116 58.184 58.200 0.166 0.000 0.920 73 S CB 0.015 63.283 63.200 0.114 0.000 0.773 73 S HN 0.310 nan 8.310 nan 0.000 0.529 74 Q N -0.104 119.760 119.800 0.107 0.000 2.534 74 Q HA 0.345 4.693 4.340 0.013 0.000 0.290 74 Q C -2.180 173.836 176.000 0.026 0.000 0.991 74 Q CA -0.496 55.344 55.803 0.063 0.000 0.783 74 Q CB 1.146 29.916 28.738 0.054 0.000 1.470 74 Q HN 0.002 nan 8.270 nan 0.000 0.406 75 D N 1.997 122.393 120.400 -0.005 0.000 2.541 75 D HA 0.106 4.754 4.640 0.013 0.000 0.231 75 D C -0.065 176.236 176.300 0.001 0.000 1.163 75 D CA 0.365 54.346 54.000 -0.032 0.000 1.077 75 D CB 0.472 41.245 40.800 -0.044 0.000 1.110 75 D HN 0.396 nan 8.370 nan 0.000 0.499 76 K N 0.151 120.562 120.400 0.019 0.000 2.276 76 K HA 0.230 4.558 4.320 0.013 0.000 0.198 76 K C 0.549 177.181 176.600 0.054 0.000 1.052 76 K CA 0.250 56.563 56.287 0.043 0.000 0.984 76 K CB 0.857 33.398 32.500 0.068 0.000 0.836 76 K HN 0.143 nan 8.250 nan 0.000 0.490 77 A N 1.709 124.556 122.820 0.044 0.000 2.446 77 A HA 0.497 4.825 4.320 0.013 0.000 0.282 77 A C -0.719 176.945 177.584 0.134 0.000 1.102 77 A CA -0.697 51.395 52.037 0.091 0.000 0.737 77 A CB 0.961 19.886 19.000 -0.126 0.000 1.212 77 A HN -0.009 nan 8.150 nan 0.000 0.434 78 V N 0.201 120.229 119.914 0.191 0.000 3.114 78 V HA 0.909 5.037 4.120 0.013 0.000 0.308 78 V C -1.314 174.807 176.094 0.045 0.000 1.168 78 V CA -0.994 61.373 62.300 0.112 0.000 1.015 78 V CB 1.760 33.584 31.823 0.002 0.000 1.050 78 V HN 1.044 nan 8.190 nan 0.000 0.433 79 L N 2.633 123.817 121.223 -0.066 0.000 2.341 79 L HA 0.833 5.181 4.340 0.013 0.000 0.278 79 L C -0.274 176.492 176.870 -0.173 0.000 1.005 79 L CA 0.102 54.784 54.840 -0.264 0.000 0.818 79 L CB 1.353 43.008 42.059 -0.672 0.000 1.259 79 L HN 0.964 nan 8.230 nan 0.000 0.418 80 K N 2.943 123.240 120.400 -0.172 0.000 2.469 80 K HA 0.866 5.193 4.320 0.013 0.000 0.268 80 K C -0.392 176.127 176.600 -0.135 0.000 1.027 80 K CA -0.665 55.558 56.287 -0.107 0.000 0.893 80 K CB 1.796 34.258 32.500 -0.064 0.000 1.460 80 K HN 0.881 nan 8.250 nan 0.000 0.449 81 G N -0.076 108.669 108.800 -0.090 0.000 2.693 81 G HA2 0.098 4.066 3.960 0.013 0.000 0.226 81 G HA3 0.098 4.066 3.960 0.013 0.000 0.226 81 G C 0.469 175.308 174.900 -0.102 0.000 1.354 81 G CA 0.029 45.083 45.100 -0.076 0.000 0.873 81 G HN 1.305 nan 8.290 nan 0.000 0.562 82 G N -0.702 108.073 108.800 -0.042 0.000 2.622 82 G HA2 -0.087 3.881 3.960 0.013 0.000 0.307 82 G HA3 -0.087 3.881 3.960 0.013 0.000 0.307 82 G C -0.265 174.644 174.900 0.014 0.000 1.226 82 G CA 1.763 46.870 45.100 0.012 0.000 0.997 82 G HN 1.588 nan 8.290 nan 0.000 0.551 83 P HA 0.219 nan 4.420 nan 0.000 0.245 83 P C 0.753 178.025 177.300 -0.047 0.000 1.206 83 P CA 0.425 63.520 63.100 -0.008 0.000 0.781 83 P CB 0.028 31.730 31.700 0.004 0.000 0.994 84 L N 0.832 121.996 121.223 -0.099 0.000 2.326 84 L HA 0.320 4.668 4.340 0.013 0.000 0.278 84 L C 0.616 177.503 176.870 0.027 0.000 1.092 84 L CA -0.575 54.220 54.840 -0.076 0.000 0.810 84 L CB 0.337 42.270 42.059 -0.209 0.000 1.153 84 L HN -0.168 nan 8.230 nan 0.000 0.439 85 D N 2.251 122.710 120.400 0.099 0.000 2.274 85 D HA 0.529 5.177 4.640 0.013 0.000 0.239 85 D C 0.406 176.763 176.300 0.095 0.000 1.104 85 D CA 0.837 54.880 54.000 0.072 0.000 0.840 85 D CB 1.280 42.111 40.800 0.053 0.000 1.100 85 D HN 0.724 nan 8.370 nan 0.000 0.477 86 G N 3.076 111.898 108.800 0.037 0.000 2.568 86 G HA2 -0.126 3.842 3.960 0.013 0.000 0.222 86 G HA3 -0.126 3.842 3.960 0.013 0.000 0.222 86 G C -0.577 174.337 174.900 0.025 0.000 1.321 86 G CA -0.133 44.959 45.100 -0.015 0.000 0.893 86 G HN 0.669 nan 8.290 nan 0.000 0.569 87 T N 0.643 115.150 114.554 -0.078 0.000 2.824 87 T HA 0.636 4.994 4.350 0.013 0.000 0.282 87 T C -1.349 173.253 174.700 -0.162 0.000 0.993 87 T CA -0.102 61.963 62.100 -0.058 0.000 0.967 87 T CB 1.388 70.188 68.868 -0.113 0.000 0.960 87 T HN 0.535 nan 8.240 nan 0.000 0.441 88 Y N 1.548 121.738 120.300 -0.183 0.000 2.341 88 Y HA 0.527 5.084 4.550 0.012 0.000 0.338 88 Y C 0.518 176.301 175.900 -0.194 0.000 0.965 88 Y CA -1.140 56.845 58.100 -0.191 0.000 1.108 88 Y CB 1.366 39.744 38.460 -0.138 0.000 1.180 88 Y HN 0.396 nan 8.280 nan 0.000 0.458 89 R N 3.016 123.331 120.500 -0.309 0.000 2.312 89 R HA 0.438 4.786 4.340 0.013 0.000 0.311 89 R C -0.982 175.220 176.300 -0.163 0.000 1.004 89 R CA -1.008 54.879 56.100 -0.354 0.000 0.902 89 R CB 0.725 30.532 30.300 -0.823 0.000 1.073 89 R HN 0.706 nan 8.270 nan 0.000 0.457 90 L N 5.531 126.730 121.223 -0.041 0.000 2.455 90 L HA 0.093 4.441 4.340 0.013 0.000 0.272 90 L C 0.437 177.253 176.870 -0.090 0.000 1.174 90 L CA 0.883 55.565 54.840 -0.263 0.000 0.869 90 L CB 0.733 42.480 42.059 -0.520 0.000 1.130 90 L HN 0.858 nan 8.230 nan 0.000 0.474 91 I N 2.289 122.871 120.570 0.021 0.000 3.718 91 I HA 0.183 4.361 4.170 0.013 0.000 0.297 91 I C -0.356 175.878 176.117 0.196 0.000 1.220 91 I CA 0.013 61.431 61.300 0.196 0.000 1.381 91 I CB 0.306 38.485 38.000 0.299 0.000 1.238 91 I HN 0.889 nan 8.210 nan 0.000 0.448 92 Q N 0.408 120.290 119.800 0.136 0.000 2.578 92 Q HA 0.392 4.740 4.340 0.013 0.000 0.284 92 Q C -1.248 174.865 176.000 0.187 0.000 0.960 92 Q CA -0.814 55.102 55.803 0.188 0.000 0.809 92 Q CB 1.381 30.167 28.738 0.079 0.000 1.462 92 Q HN 0.158 nan 8.270 nan 0.000 0.392 93 F N -1.160 118.891 119.950 0.168 0.000 2.593 93 F HA 0.936 5.474 4.527 0.020 0.000 0.320 93 F C -0.679 175.108 175.800 -0.022 0.000 1.060 93 F CA -0.629 57.365 58.000 -0.010 0.000 0.940 93 F CB 1.915 40.865 39.000 -0.083 0.000 1.268 93 F HN 0.885 nan 8.300 nan 0.000 0.475 94 H N -0.864 118.254 119.070 0.081 0.000 2.918 94 H HA 0.605 5.172 4.556 0.019 0.000 0.303 94 H C -2.304 172.820 175.328 -0.341 0.000 1.380 94 H CA -1.197 54.751 56.048 -0.168 0.000 1.134 94 H CB 1.535 31.205 29.762 -0.154 0.000 1.842 94 H HN 0.654 nan 8.280 nan 0.000 0.533 95 F N -0.159 119.698 119.950 -0.155 0.000 2.611 95 F HA 0.500 5.030 4.527 0.006 0.000 0.324 95 F C 0.235 176.044 175.800 0.016 0.000 1.061 95 F CA -0.687 57.320 58.000 0.011 0.000 0.954 95 F CB 1.792 40.874 39.000 0.137 0.000 1.301 95 F HN 0.409 nan 8.300 nan 0.000 0.482 96 H N -0.066 119.311 119.070 0.513 0.000 2.600 96 H HA 0.413 4.980 4.556 0.019 0.000 0.357 96 H C -1.452 174.201 175.328 0.541 0.000 1.106 96 H CA -0.907 55.349 56.048 0.346 0.000 1.193 96 H CB 2.270 32.196 29.762 0.273 0.000 1.594 96 H HN 0.827 nan 8.280 nan 0.000 0.526 97 W N 1.162 122.696 121.300 0.391 0.000 2.988 97 W HA 0.653 5.311 4.660 -0.004 0.000 0.355 97 W C -0.933 175.788 176.519 0.337 0.000 1.233 97 W CA -1.333 56.208 57.345 0.326 0.000 1.176 97 W CB 0.490 30.171 29.460 0.368 0.000 1.477 97 W HN 0.707 nan 8.180 nan 0.000 0.582 98 G N -0.161 108.929 108.800 0.482 0.000 2.552 98 G HA2 0.419 4.387 3.960 0.013 0.000 0.324 98 G HA3 0.419 4.387 3.960 0.013 0.000 0.324 98 G C 0.339 175.466 174.900 0.377 0.000 1.217 98 G CA -0.395 44.934 45.100 0.382 0.000 0.989 98 G HN 0.967 nan 8.290 nan 0.000 0.490 99 S N -1.352 114.526 115.700 0.296 0.000 2.489 99 S HA 0.231 4.708 4.470 0.013 0.000 0.228 99 S C 0.656 175.361 174.600 0.175 0.000 0.995 99 S CA 0.235 58.570 58.200 0.226 0.000 0.934 99 S CB -0.373 62.940 63.200 0.188 0.000 0.771 99 S HN 0.338 nan 8.310 nan 0.000 0.522 100 L N 0.399 121.718 121.223 0.160 0.000 2.415 100 L HA 0.494 4.842 4.340 0.013 0.000 0.256 100 L C -0.201 176.721 176.870 0.087 0.000 1.010 100 L CA -0.919 53.984 54.840 0.105 0.000 0.826 100 L CB 1.515 43.626 42.059 0.087 0.000 1.405 100 L HN -0.222 nan 8.230 nan 0.000 0.410 101 D N 1.241 121.672 120.400 0.053 0.000 2.263 101 D HA -0.077 4.571 4.640 0.013 0.000 0.208 101 D C 1.726 178.032 176.300 0.011 0.000 0.971 101 D CA 1.316 55.337 54.000 0.035 0.000 0.867 101 D CB 0.111 40.921 40.800 0.016 0.000 0.929 101 D HN 0.821 nan 8.370 nan 0.000 0.492 102 G N -0.040 108.759 108.800 -0.001 0.000 3.026 102 G HA2 -0.006 3.962 3.960 0.013 0.000 0.208 102 G HA3 -0.006 3.962 3.960 0.013 0.000 0.208 102 G C 0.435 175.288 174.900 -0.077 0.000 1.169 102 G CA -0.020 45.055 45.100 -0.042 0.000 0.788 102 G HN 0.351 nan 8.290 nan 0.000 0.533 103 Q N -3.411 116.345 119.800 -0.073 0.000 2.590 103 Q HA 0.590 4.938 4.340 0.013 0.000 0.295 103 Q C 0.088 175.951 176.000 -0.228 0.000 0.973 103 Q CA -0.491 55.174 55.803 -0.230 0.000 0.768 103 Q CB 1.397 30.047 28.738 -0.147 0.000 1.479 103 Q HN 0.405 nan 8.270 nan 0.000 0.419 104 G N 0.476 108.890 108.800 -0.643 0.000 3.110 104 G HA2 -0.164 3.804 3.960 0.013 0.000 0.205 104 G HA3 -0.164 3.804 3.960 0.013 0.000 0.205 104 G C 0.069 174.808 174.900 -0.267 0.000 1.019 104 G CA 0.093 44.959 45.100 -0.389 0.000 0.826 104 G HN 1.132 nan 8.290 nan 0.000 0.481 105 S N 0.460 116.051 115.700 -0.182 0.000 2.603 105 S HA 0.607 5.085 4.470 0.013 0.000 0.268 105 S C 0.852 175.446 174.600 -0.010 0.000 1.317 105 S CA 0.567 58.827 58.200 0.100 0.000 1.012 105 S CB 2.051 65.467 63.200 0.360 0.000 0.926 105 S HN 0.361 nan 8.310 nan 0.000 0.539 106 E N 0.760 121.058 120.200 0.164 0.000 2.057 106 E HA 0.031 4.389 4.350 0.013 0.000 0.191 106 E C -0.094 176.494 176.600 -0.021 0.000 0.959 106 E CA 0.427 56.878 56.400 0.085 0.000 0.828 106 E CB -0.308 29.392 29.700 -0.000 0.000 0.800 106 E HN 0.780 nan 8.360 nan 0.000 0.460 107 H N 0.893 120.067 119.070 0.173 0.000 2.771 107 H HA 0.080 4.643 4.556 0.013 0.000 0.364 107 H C 0.177 175.654 175.328 0.248 0.000 1.133 107 H CA 0.643 56.807 56.048 0.193 0.000 1.423 107 H CB 0.679 30.597 29.762 0.261 0.000 1.425 107 H HN 0.075 nan 8.280 nan 0.000 0.606 108 T N -1.188 113.482 114.554 0.194 0.000 2.916 108 T HA 0.622 4.980 4.350 0.013 0.000 0.292 108 T C -0.829 173.850 174.700 -0.037 0.000 1.055 108 T CA -1.044 61.072 62.100 0.026 0.000 1.009 108 T CB 1.289 70.126 68.868 -0.052 0.000 1.118 108 T HN 0.279 nan 8.240 nan 0.000 0.497 109 V N 2.387 122.221 119.914 -0.133 0.000 2.349 109 V HA 0.349 4.477 4.120 0.013 0.000 0.284 109 V C -0.557 175.452 176.094 -0.143 0.000 1.014 109 V CA -0.682 61.516 62.300 -0.170 0.000 0.826 109 V CB 0.691 32.446 31.823 -0.112 0.000 1.009 109 V HN 1.112 nan 8.190 nan 0.000 0.431 110 D N 4.680 124.999 120.400 -0.135 0.000 2.708 110 D HA -0.182 4.465 4.640 0.013 0.000 0.236 110 D C 1.069 177.321 176.300 -0.080 0.000 1.146 110 D CA 0.961 54.913 54.000 -0.080 0.000 0.662 110 D CB -0.459 40.319 40.800 -0.037 0.000 1.059 110 D HN 0.814 nan 8.370 nan 0.000 0.428 111 K N -2.672 117.672 120.400 -0.092 0.000 3.547 111 K HA -0.258 4.069 4.320 0.013 0.000 0.309 111 K C 0.573 177.100 176.600 -0.123 0.000 1.324 111 K CA 1.291 57.526 56.287 -0.088 0.000 0.988 111 K CB -1.362 31.100 32.500 -0.063 0.000 1.261 111 K HN 0.591 nan 8.250 nan 0.000 0.444 112 K N 2.534 122.834 120.400 -0.167 0.000 2.379 112 K HA 0.083 4.411 4.320 0.013 0.000 0.284 112 K C -0.408 176.011 176.600 -0.303 0.000 1.044 112 K CA 0.260 56.391 56.287 -0.260 0.000 0.974 112 K CB 0.455 32.742 32.500 -0.355 0.000 0.962 112 K HN -0.003 nan 8.250 nan 0.000 0.474 113 K N 3.869 124.089 120.400 -0.299 0.000 2.183 113 K HA 0.171 4.499 4.320 0.013 0.000 0.274 113 K C -0.780 175.626 176.600 -0.324 0.000 1.009 113 K CA -0.592 55.531 56.287 -0.274 0.000 0.888 113 K CB 0.868 33.191 32.500 -0.296 0.000 1.078 113 K HN 0.391 nan 8.250 nan 0.000 0.459 114 Y N 0.134 120.321 120.300 -0.188 0.000 2.334 114 Y HA 0.120 4.677 4.550 0.012 0.000 0.325 114 Y C 1.531 177.410 175.900 -0.035 0.000 1.308 114 Y CA -0.076 57.969 58.100 -0.091 0.000 1.389 114 Y CB 0.928 39.374 38.460 -0.023 0.000 1.328 114 Y HN 0.747 nan 8.280 nan 0.000 0.532 115 A N 0.963 123.903 122.820 0.200 0.000 2.015 115 A HA 0.333 4.661 4.320 0.013 0.000 0.219 115 A C 0.822 178.542 177.584 0.227 0.000 1.163 115 A CA 1.635 53.760 52.037 0.147 0.000 0.646 115 A CB -0.544 18.525 19.000 0.115 0.000 0.806 115 A HN 0.762 nan 8.150 nan 0.000 0.448 116 A N -1.815 121.190 122.820 0.308 0.000 2.564 116 A HA 0.666 4.994 4.320 0.013 0.000 0.291 116 A C -1.049 176.793 177.584 0.430 0.000 1.102 116 A CA -0.169 52.118 52.037 0.417 0.000 0.660 116 A CB 0.703 19.996 19.000 0.488 0.000 1.283 116 A HN 0.231 nan 8.150 nan 0.000 0.430 117 E N -0.055 120.414 120.200 0.449 0.000 2.304 117 E HA 0.493 4.851 4.350 0.013 0.000 0.277 117 E C -2.049 174.649 176.600 0.163 0.000 0.898 117 E CA -0.646 55.924 56.400 0.283 0.000 0.764 117 E CB 1.747 31.593 29.700 0.242 0.000 1.216 117 E HN 0.781 nan 8.360 nan 0.000 0.419 118 L N 4.640 125.884 121.223 0.035 0.000 2.292 118 L HA 0.414 4.762 4.340 0.013 0.000 0.284 118 L C -1.417 175.363 176.870 -0.150 0.000 1.065 118 L CA -0.022 54.633 54.840 -0.309 0.000 0.806 118 L CB 0.873 42.743 42.059 -0.316 0.000 1.175 118 L HN 0.623 nan 8.230 nan 0.000 0.431 119 H N 5.641 124.543 119.070 -0.281 0.000 2.638 119 H HA 0.450 5.013 4.556 0.012 0.000 0.317 119 H C -1.024 174.181 175.328 -0.205 0.000 1.006 119 H CA -0.856 55.088 56.048 -0.173 0.000 1.222 119 H CB 1.279 30.943 29.762 -0.163 0.000 1.419 119 H HN 0.494 nan 8.280 nan 0.000 0.489 120 L N 4.639 125.895 121.223 0.056 0.000 2.255 120 L HA 0.267 4.615 4.340 0.013 0.000 0.289 120 L C -0.421 176.411 176.870 -0.064 0.000 1.046 120 L CA -0.680 54.169 54.840 0.015 0.000 0.816 120 L CB 1.099 43.210 42.059 0.088 0.000 1.197 120 L HN 0.359 nan 8.230 nan 0.000 0.427 121 V N 2.887 122.720 119.914 -0.135 0.000 2.394 121 V HA 0.394 4.522 4.120 0.013 0.000 0.282 121 V C -0.510 175.491 176.094 -0.154 0.000 1.031 121 V CA -0.646 61.640 62.300 -0.023 0.000 0.881 121 V CB 0.928 32.850 31.823 0.166 0.000 0.982 121 V HN 0.644 nan 8.190 nan 0.000 0.451 122 H N 3.327 122.492 119.070 0.157 0.000 2.768 122 H HA 0.645 5.211 4.556 0.016 0.000 0.371 122 H C -0.789 174.762 175.328 0.371 0.000 1.151 122 H CA -0.695 55.465 56.048 0.187 0.000 1.165 122 H CB 1.630 31.449 29.762 0.096 0.000 1.722 122 H HN 0.788 nan 8.280 nan 0.000 0.543 123 W N 1.195 122.720 121.300 0.374 0.000 2.761 123 W HA 0.447 5.115 4.660 0.012 0.000 0.340 123 W C -0.779 175.762 176.519 0.036 0.000 1.072 123 W CA -0.894 56.602 57.345 0.253 0.000 1.215 123 W CB 1.032 30.638 29.460 0.244 0.000 1.420 123 W HN 0.451 nan 8.180 nan 0.000 0.519 124 N N 2.906 121.610 118.700 0.006 0.000 2.431 124 N HA 0.033 4.781 4.740 0.013 0.000 0.265 124 N C 0.494 175.896 175.510 -0.180 0.000 1.184 124 N CA 0.439 53.116 53.050 -0.621 0.000 0.943 124 N CB 0.967 39.107 38.487 -0.579 0.000 1.080 124 N HN 0.535 nan 8.380 nan 0.000 0.477 128 Y N 1.650 121.995 120.300 0.075 0.000 2.458 128 Y HA 0.372 4.930 4.550 0.013 0.000 0.256 128 Y C 1.744 177.686 175.900 0.070 0.000 1.159 128 Y CA 0.483 58.617 58.100 0.055 0.000 1.261 128 Y CB 1.139 39.609 38.460 0.018 0.000 1.119 128 Y HN 0.469 nan 8.280 nan 0.000 0.524 129 G N 0.608 109.576 108.800 0.279 0.000 2.550 129 G HA2 -0.339 3.629 3.960 0.013 0.000 0.233 129 G HA3 -0.339 3.629 3.960 0.013 0.000 0.233 129 G C -0.020 174.903 174.900 0.037 0.000 1.170 129 G CA 0.723 45.945 45.100 0.204 0.000 0.693 129 G HN 0.497 nan 8.290 nan 0.000 0.512 130 D N -1.984 118.238 120.400 -0.296 0.000 2.665 130 D HA 0.539 5.187 4.640 0.013 0.000 0.287 130 D C 0.552 176.313 176.300 -0.898 0.000 1.266 130 D CA -0.259 53.227 54.000 -0.857 0.000 0.830 130 D CB -0.144 40.423 40.800 -0.389 0.000 1.356 130 D HN 0.281 nan 8.370 nan 0.000 0.437 131 F N 0.810 120.043 119.950 -1.194 0.000 2.134 131 F HA 0.103 4.641 4.527 0.018 0.000 0.299 131 F C 2.159 177.766 175.800 -0.322 0.000 1.097 131 F CA 2.447 60.001 58.000 -0.745 0.000 1.264 131 F CB -0.355 38.298 39.000 -0.577 0.000 1.001 131 F HN 0.507 nan 8.300 nan 0.000 0.479 132 G N -0.200 108.519 108.800 -0.134 0.000 2.422 132 G HA2 -0.330 3.638 3.960 0.013 0.000 0.218 132 G HA3 -0.330 3.638 3.960 0.013 0.000 0.218 132 G C 1.600 176.388 174.900 -0.187 0.000 1.146 132 G CA 1.085 46.115 45.100 -0.116 0.000 0.769 132 G HN 0.300 nan 8.290 nan 0.000 0.547 133 K N 1.143 121.434 120.400 -0.182 0.000 2.103 133 K HA 0.263 4.591 4.320 0.013 0.000 0.204 133 K C 2.631 179.088 176.600 -0.239 0.000 1.052 133 K CA 1.308 57.500 56.287 -0.158 0.000 0.945 133 K CB -0.632 31.826 32.500 -0.070 0.000 0.722 133 K HN 0.137 nan 8.250 nan 0.000 0.443 134 A N 0.452 123.134 122.820 -0.229 0.000 1.933 134 A HA -0.103 4.225 4.320 0.013 0.000 0.218 134 A C 1.917 179.302 177.584 -0.332 0.000 1.175 134 A CA 1.805 53.718 52.037 -0.205 0.000 0.628 134 A CB -0.862 18.140 19.000 0.003 0.000 0.814 134 A HN 0.273 nan 8.150 nan 0.000 0.444 135 V N -2.793 116.869 119.914 -0.420 0.000 3.636 135 V HA 0.040 4.168 4.120 0.013 0.000 0.279 135 V C 1.051 177.006 176.094 -0.232 0.000 1.263 135 V CA 1.172 63.262 62.300 -0.351 0.000 1.182 135 V CB -0.935 30.639 31.823 -0.415 0.000 0.955 135 V HN 0.599 nan 8.190 nan 0.000 0.443 136 Q N 0.201 119.852 119.800 -0.249 0.000 2.220 136 Q HA 0.300 4.648 4.340 0.013 0.000 0.205 136 Q C -0.221 175.633 176.000 -0.243 0.000 0.865 136 Q CA -0.042 55.639 55.803 -0.203 0.000 0.960 136 Q CB 0.541 29.174 28.738 -0.176 0.000 1.097 136 Q HN 0.652 nan 8.270 nan 0.000 0.493 137 Q N 0.263 119.876 119.800 -0.311 0.000 2.377 137 Q HA 0.249 4.597 4.340 0.013 0.000 0.271 137 Q C -2.023 173.886 176.000 -0.153 0.000 1.077 137 Q CA -2.163 53.442 55.803 -0.330 0.000 0.820 137 Q CB 1.352 29.635 28.738 -0.758 0.000 1.347 137 Q HN -0.093 nan 8.270 nan 0.000 0.444 138 P HA -0.091 nan 4.420 nan 0.000 0.226 138 P C 0.020 177.343 177.300 0.038 0.000 1.153 138 P CA 1.075 64.172 63.100 -0.006 0.000 0.777 138 P CB 0.397 32.105 31.700 0.013 0.000 0.794 139 D N -1.292 119.159 120.400 0.085 0.000 2.696 139 D HA 0.152 4.800 4.640 0.013 0.000 0.269 139 D C 1.477 177.952 176.300 0.293 0.000 1.319 139 D CA -0.545 53.567 54.000 0.186 0.000 0.826 139 D CB -0.807 40.124 40.800 0.219 0.000 1.086 139 D HN -0.003 nan 8.370 nan 0.000 0.481 140 G N 0.162 109.057 108.800 0.158 0.000 2.430 140 G HA2 0.134 4.102 3.960 0.013 0.000 0.216 140 G HA3 0.134 4.102 3.960 0.013 0.000 0.216 140 G C 0.608 175.669 174.900 0.269 0.000 1.146 140 G CA 0.309 45.511 45.100 0.170 0.000 0.793 140 G HN 0.303 nan 8.290 nan 0.000 0.537 141 L N -0.404 120.967 121.223 0.247 0.000 2.354 141 L HA 0.751 5.099 4.340 0.013 0.000 0.264 141 L C -0.686 176.252 176.870 0.113 0.000 1.008 141 L CA -1.170 53.820 54.840 0.249 0.000 0.819 141 L CB 2.505 44.607 42.059 0.070 0.000 1.339 141 L HN 0.021 nan 8.230 nan 0.000 0.420 142 A N 1.800 124.620 122.820 0.002 0.000 2.359 142 A HA 0.768 5.096 4.320 0.013 0.000 0.303 142 A C -1.164 176.281 177.584 -0.232 0.000 1.066 142 A CA -0.458 51.364 52.037 -0.359 0.000 0.730 142 A CB 1.646 20.172 19.000 -0.790 0.000 1.211 142 A HN 0.336 nan 8.150 nan 0.000 0.439 143 V N 3.281 122.888 119.914 -0.513 0.000 2.409 143 V HA 0.377 4.505 4.120 0.013 0.000 0.291 143 V C -0.515 175.379 176.094 -0.333 0.000 1.020 143 V CA -0.515 61.480 62.300 -0.509 0.000 0.848 143 V CB 1.334 32.473 31.823 -1.140 0.000 0.990 143 V HN 0.813 nan 8.190 nan 0.000 0.430 144 L N 5.297 126.493 121.223 -0.045 0.000 2.260 144 L HA 0.773 5.121 4.340 0.013 0.000 0.289 144 L C 0.594 177.535 176.870 0.118 0.000 1.057 144 L CA 0.465 55.312 54.840 0.012 0.000 0.811 144 L CB 0.653 42.740 42.059 0.046 0.000 1.184 144 L HN 0.711 nan 8.230 nan 0.000 0.429 145 G N 6.349 115.253 108.800 0.173 0.000 2.379 145 G HA2 0.653 4.621 3.960 0.013 0.000 0.327 145 G HA3 0.653 4.621 3.960 0.013 0.000 0.327 145 G C -0.958 173.910 174.900 -0.053 0.000 1.145 145 G CA -0.466 44.771 45.100 0.228 0.000 0.905 145 G HN 0.598 nan 8.290 nan 0.000 0.466 146 I N 1.492 122.003 120.570 -0.097 0.000 2.499 146 I HA 0.295 4.473 4.170 0.013 0.000 0.288 146 I C -0.854 175.165 176.117 -0.163 0.000 1.048 146 I CA -0.657 60.551 61.300 -0.152 0.000 1.062 146 I CB 2.118 40.097 38.000 -0.035 0.000 1.238 146 I HN 0.244 nan 8.210 nan 0.000 0.426 147 F N 5.794 125.710 119.950 -0.056 0.000 2.418 147 F HA 0.379 4.913 4.527 0.013 0.000 0.341 147 F C -0.017 175.719 175.800 -0.108 0.000 1.120 147 F CA -0.338 57.540 58.000 -0.203 0.000 1.232 147 F CB 0.553 39.044 39.000 -0.849 0.000 1.175 147 F HN 0.147 nan 8.300 nan 0.000 0.569 148 L N 3.149 124.508 121.223 0.227 0.000 2.341 148 L HA 0.443 4.791 4.340 0.013 0.000 0.278 148 L C -0.290 176.730 176.870 0.250 0.000 1.005 148 L CA -0.777 54.186 54.840 0.205 0.000 0.818 148 L CB 1.685 43.877 42.059 0.221 0.000 1.259 148 L HN 0.592 nan 8.230 nan 0.000 0.418 149 K N 1.847 122.375 120.400 0.213 0.000 2.281 149 K HA 0.814 5.142 4.320 0.013 0.000 0.242 149 K C -1.184 175.475 176.600 0.098 0.000 0.971 149 K CA -0.907 55.510 56.287 0.216 0.000 0.834 149 K CB 2.042 34.693 32.500 0.251 0.000 1.181 149 K HN 0.171 nan 8.250 nan 0.000 0.435 150 V N 1.697 121.648 119.914 0.062 0.000 2.432 150 V HA 0.502 4.630 4.120 0.013 0.000 0.275 150 V C 0.497 176.601 176.094 0.016 0.000 1.043 150 V CA 0.608 62.918 62.300 0.015 0.000 0.925 150 V CB 0.392 32.214 31.823 -0.003 0.000 0.985 150 V HN 1.113 nan 8.190 nan 0.000 0.466 151 G N 3.571 112.374 108.800 0.006 0.000 3.074 151 G HA2 0.204 4.171 3.960 0.013 0.000 0.127 151 G HA3 0.204 4.171 3.960 0.013 0.000 0.127 151 G C -0.233 174.667 174.900 -0.000 0.000 1.216 151 G CA -0.112 44.993 45.100 0.007 0.000 1.390 151 G HN 0.539 nan 8.290 nan 0.000 0.676 152 S N 0.851 116.555 115.700 0.006 0.000 2.585 152 S HA 0.576 5.053 4.470 0.013 0.000 0.273 152 S C 0.726 175.326 174.600 -0.000 0.000 1.339 152 S CA 0.216 58.417 58.200 0.003 0.000 1.028 152 S CB 1.216 64.421 63.200 0.008 0.000 0.906 152 S HN 1.224 nan 8.310 nan 0.000 0.528 153 A N 1.764 124.582 122.820 -0.004 0.000 2.483 153 A HA 0.327 4.655 4.320 0.013 0.000 0.238 153 A C 0.224 177.815 177.584 0.013 0.000 1.070 153 A CA -0.073 51.961 52.037 -0.005 0.000 0.770 153 A CB -0.030 18.967 19.000 -0.005 0.000 1.008 153 A HN 0.565 nan 8.150 nan 0.000 0.497 154 K N 2.956 123.368 120.400 0.021 0.000 2.266 154 K HA 0.422 4.750 4.320 0.013 0.000 0.274 154 K C -2.194 174.446 176.600 0.067 0.000 1.090 154 K CA -2.200 54.117 56.287 0.049 0.000 0.925 154 K CB 0.945 33.487 32.500 0.070 0.000 1.225 154 K HN 0.301 nan 8.250 nan 0.000 0.458 155 P HA -0.081 nan 4.420 nan 0.000 0.216 155 P C 0.843 178.209 177.300 0.110 0.000 1.150 155 P CA 0.990 64.132 63.100 0.069 0.000 0.837 155 P CB 0.282 32.011 31.700 0.048 0.000 0.786 156 G N -0.795 108.078 108.800 0.122 0.000 2.679 156 G HA2 -0.141 3.827 3.960 0.013 0.000 0.212 156 G HA3 -0.141 3.827 3.960 0.013 0.000 0.212 156 G C 1.235 176.341 174.900 0.344 0.000 1.137 156 G CA 0.062 45.268 45.100 0.177 0.000 0.787 156 G HN 0.220 nan 8.290 nan 0.000 0.534 157 L N -0.280 121.111 121.223 0.281 0.000 2.375 157 L HA 0.277 4.624 4.340 0.013 0.000 0.215 157 L C 2.498 179.520 176.870 0.254 0.000 1.108 157 L CA 1.061 56.088 54.840 0.312 0.000 0.830 157 L CB 0.034 42.215 42.059 0.203 0.000 0.959 157 L HN 0.188 nan 8.230 nan 0.000 0.457 158 Q N 0.217 120.136 119.800 0.197 0.000 2.124 158 Q HA -0.213 4.135 4.340 0.013 0.000 0.202 158 Q C 2.088 178.189 176.000 0.168 0.000 0.977 158 Q CA 1.812 57.695 55.803 0.134 0.000 0.850 158 Q CB -0.071 28.724 28.738 0.096 0.000 0.901 158 Q HN 0.450 nan 8.270 nan 0.000 0.429 159 K N -1.010 119.550 120.400 0.267 0.000 2.147 159 K HA -0.097 4.231 4.320 0.013 0.000 0.205 159 K C 1.924 178.715 176.600 0.319 0.000 1.049 159 K CA 1.301 57.766 56.287 0.296 0.000 0.936 159 K CB -0.034 32.695 32.500 0.382 0.000 0.722 159 K HN 0.075 nan 8.250 nan 0.000 0.446 160 V N 0.744 120.806 119.914 0.247 0.000 2.307 160 V HA -0.219 3.909 4.120 0.013 0.000 0.245 160 V C 2.229 178.238 176.094 -0.141 0.000 1.045 160 V CA 1.463 63.737 62.300 -0.043 0.000 1.024 160 V CB -0.324 31.519 31.823 0.034 0.000 0.651 160 V HN 0.071 nan 8.190 nan 0.000 0.449 161 V N 0.201 120.105 119.914 -0.016 0.000 2.332 161 V HA -0.274 3.854 4.120 0.013 0.000 0.248 161 V C 2.201 178.247 176.094 -0.081 0.000 1.055 161 V CA 2.211 64.479 62.300 -0.053 0.000 1.038 161 V CB -0.668 31.147 31.823 -0.012 0.000 0.651 161 V HN 0.562 nan 8.190 nan 0.000 0.450 162 D N -0.780 119.608 120.400 -0.020 0.000 2.312 162 D HA -0.073 4.575 4.640 0.013 0.000 0.211 162 D C 1.829 178.107 176.300 -0.036 0.000 0.964 162 D CA 0.817 54.809 54.000 -0.014 0.000 0.877 162 D CB 0.319 41.138 40.800 0.032 0.000 0.924 162 D HN 0.363 nan 8.370 nan 0.000 0.515 163 V N 0.405 120.276 119.914 -0.073 0.000 3.506 163 V HA 0.024 4.152 4.120 0.013 0.000 0.263 163 V C 2.052 178.021 176.094 -0.209 0.000 1.203 163 V CA 0.283 62.519 62.300 -0.107 0.000 1.133 163 V CB -0.045 31.734 31.823 -0.074 0.000 0.802 163 V HN 0.127 nan 8.190 nan 0.000 0.459 164 L N -0.326 120.732 121.223 -0.276 0.000 2.131 164 L HA -0.138 4.209 4.340 0.013 0.000 0.210 164 L C 2.125 178.878 176.870 -0.194 0.000 1.092 164 L CA 1.566 56.211 54.840 -0.326 0.000 0.759 164 L CB -0.675 41.159 42.059 -0.376 0.000 0.903 164 L HN 0.325 nan 8.230 nan 0.000 0.435 165 D N -0.368 119.953 120.400 -0.131 0.000 2.309 165 D HA -0.126 4.522 4.640 0.013 0.000 0.212 165 D C 2.233 178.486 176.300 -0.077 0.000 0.968 165 D CA 1.482 55.430 54.000 -0.086 0.000 0.882 165 D CB 0.085 40.849 40.800 -0.059 0.000 0.918 165 D HN 0.374 nan 8.370 nan 0.000 0.503 166 S N 0.095 115.741 115.700 -0.090 0.000 2.558 166 S HA 0.006 4.484 4.470 0.013 0.000 0.217 166 S C 1.297 175.847 174.600 -0.083 0.000 0.975 166 S CA -0.333 57.823 58.200 -0.072 0.000 0.912 166 S CB -0.409 62.755 63.200 -0.060 0.000 0.776 166 S HN 0.388 nan 8.310 nan 0.000 0.526 167 I N -2.263 118.239 120.570 -0.113 0.000 3.083 167 I HA 0.515 4.693 4.170 0.013 0.000 0.336 167 I C 0.945 177.012 176.117 -0.084 0.000 1.497 167 I CA -0.760 60.477 61.300 -0.106 0.000 0.936 167 I CB 0.504 38.416 38.000 -0.147 0.000 1.671 167 I HN -0.060 nan 8.210 nan 0.000 0.535 168 K N 1.665 122.028 120.400 -0.062 0.000 2.097 168 K HA -0.047 4.281 4.320 0.013 0.000 0.206 168 K C 0.715 177.306 176.600 -0.015 0.000 1.049 168 K CA 1.880 58.142 56.287 -0.042 0.000 0.933 168 K CB 0.113 32.595 32.500 -0.030 0.000 0.717 168 K HN 0.705 nan 8.250 nan 0.000 0.442 169 T N -1.523 113.025 114.554 -0.010 0.000 2.932 169 T HA 0.244 4.601 4.350 0.013 0.000 0.289 169 T C -0.650 174.056 174.700 0.011 0.000 1.039 169 T CA -1.100 61.006 62.100 0.010 0.000 1.024 169 T CB 1.930 70.805 68.868 0.012 0.000 1.090 169 T HN 0.068 nan 8.240 nan 0.000 0.496 170 K N 0.305 120.722 120.400 0.029 0.000 2.511 170 K HA 0.296 4.624 4.320 0.013 0.000 0.280 170 K C 1.392 177.996 176.600 0.006 0.000 1.008 170 K CA 1.339 57.640 56.287 0.023 0.000 1.050 170 K CB -0.660 31.865 32.500 0.041 0.000 0.889 170 K HN 1.147 nan 8.250 nan 0.000 0.484 171 G N 3.134 111.930 108.800 -0.006 0.000 2.195 171 G HA2 -0.246 3.721 3.960 0.013 0.000 0.246 171 G HA3 -0.246 3.721 3.960 0.013 0.000 0.246 171 G C -0.236 174.652 174.900 -0.019 0.000 0.984 171 G CA 0.021 45.114 45.100 -0.012 0.000 0.633 171 G HN 0.597 nan 8.290 nan 0.000 0.525 172 K N 1.220 121.606 120.400 -0.023 0.000 2.218 172 K HA 0.558 4.886 4.320 0.013 0.000 0.276 172 K C 0.384 176.956 176.600 -0.047 0.000 1.022 172 K CA 0.545 56.812 56.287 -0.033 0.000 0.946 172 K CB 1.299 33.777 32.500 -0.035 0.000 1.000 172 K HN 0.539 nan 8.250 nan 0.000 0.468 173 S N 0.090 115.760 115.700 -0.049 0.000 2.627 173 S HA 0.846 5.324 4.470 0.013 0.000 0.283 173 S C -1.240 173.327 174.600 -0.055 0.000 1.127 173 S CA -1.001 57.163 58.200 -0.061 0.000 0.863 173 S CB 2.154 65.323 63.200 -0.052 0.000 1.121 173 S HN 0.660 nan 8.310 nan 0.000 0.479 174 A N 0.596 123.381 122.820 -0.059 0.000 2.572 174 A HA 0.664 4.992 4.320 0.013 0.000 0.295 174 A C -0.921 176.668 177.584 0.008 0.000 1.072 174 A CA -0.700 51.321 52.037 -0.028 0.000 0.691 174 A CB 1.213 20.193 19.000 -0.035 0.000 1.291 174 A HN 0.922 nan 8.150 nan 0.000 0.404 175 D N -0.017 120.400 120.400 0.028 0.000 2.472 175 D HA 0.143 4.791 4.640 0.013 0.000 0.237 175 D C -1.206 175.184 176.300 0.151 0.000 1.141 175 D CA 1.009 55.038 54.000 0.049 0.000 0.875 175 D CB 0.292 41.105 40.800 0.021 0.000 1.192 175 D HN 0.346 nan 8.370 nan 0.000 0.450 176 F N 2.639 122.532 119.950 -0.095 0.000 2.520 176 F HA 0.077 4.619 4.527 0.024 0.000 0.371 176 F C -0.076 175.678 175.800 -0.077 0.000 1.540 176 F CA -0.461 57.478 58.000 -0.101 0.000 1.091 176 F CB 0.287 39.183 39.000 -0.173 0.000 1.488 176 F HN 0.142 nan 8.300 nan 0.000 0.538 177 T N -2.008 112.461 114.554 -0.141 0.000 2.882 177 T HA 0.293 4.651 4.350 0.013 0.000 0.287 177 T C 0.568 175.171 174.700 -0.161 0.000 1.014 177 T CA 0.081 62.107 62.100 -0.123 0.000 1.049 177 T CB 0.957 69.786 68.868 -0.065 0.000 1.001 177 T HN 0.463 nan 8.240 nan 0.000 0.525 178 N N -1.426 117.226 118.700 -0.080 0.000 2.776 178 N HA -0.179 4.568 4.740 0.013 0.000 0.250 178 N C -1.034 174.449 175.510 -0.044 0.000 1.112 178 N CA 0.477 53.496 53.050 -0.052 0.000 0.733 178 N CB -1.832 36.620 38.487 -0.059 0.000 1.097 178 N HN 0.647 nan 8.380 nan 0.000 0.558 179 F N 1.571 121.415 119.950 -0.177 0.000 2.410 179 F HA 0.381 4.920 4.527 0.021 0.000 0.349 179 F C 0.101 175.975 175.800 0.123 0.000 1.117 179 F CA -1.166 56.777 58.000 -0.095 0.000 1.104 179 F CB 0.871 39.786 39.000 -0.142 0.000 1.122 179 F HN -0.045 nan 8.300 nan 0.000 0.483 180 D N 8.499 128.437 120.400 -0.771 0.000 2.412 180 D HA 0.279 4.927 4.640 0.013 0.000 0.224 180 D C -1.832 174.113 176.300 -0.592 0.000 1.093 180 D CA -2.489 51.244 54.000 -0.445 0.000 0.850 180 D CB 1.558 42.193 40.800 -0.275 0.000 1.046 180 D HN 0.301 nan 8.370 nan 0.000 0.507 181 P HA -0.024 nan 4.420 nan 0.000 0.237 181 P C 0.973 178.321 177.300 0.080 0.000 1.178 181 P CA 0.235 63.386 63.100 0.085 0.000 0.766 181 P CB 0.423 32.225 31.700 0.170 0.000 0.876 182 R N -0.040 120.507 120.500 0.078 0.000 2.193 182 R HA -0.018 4.330 4.340 0.013 0.000 0.229 182 R C 2.392 178.707 176.300 0.024 0.000 1.110 182 R CA 1.280 57.432 56.100 0.086 0.000 0.988 182 R CB -1.003 29.331 30.300 0.056 0.000 0.871 182 R HN 0.230 nan 8.270 nan 0.000 0.458 183 G N 0.260 109.046 108.800 -0.024 0.000 2.776 183 G HA2 -0.082 3.886 3.960 0.013 0.000 0.209 183 G HA3 -0.082 3.886 3.960 0.013 0.000 0.209 183 G C 1.108 176.051 174.900 0.072 0.000 1.145 183 G CA 0.076 45.181 45.100 0.009 0.000 0.791 183 G HN 0.180 nan 8.290 nan 0.000 0.530 184 L N -0.111 121.161 121.223 0.082 0.000 2.640 184 L HA 0.381 4.729 4.340 0.013 0.000 0.230 184 L C 0.552 177.457 176.870 0.058 0.000 1.123 184 L CA -0.164 54.734 54.840 0.096 0.000 0.900 184 L CB 0.110 42.199 42.059 0.050 0.000 1.146 184 L HN 0.071 nan 8.230 nan 0.000 0.484 185 L N 1.076 122.323 121.223 0.039 0.000 2.379 185 L HA 0.389 4.737 4.340 0.013 0.000 0.269 185 L C -1.913 174.964 176.870 0.011 0.000 1.084 185 L CA -1.862 52.987 54.840 0.015 0.000 0.802 185 L CB 0.536 42.590 42.059 -0.007 0.000 1.175 185 L HN -0.162 nan 8.230 nan 0.000 0.448 186 P HA 0.151 nan 4.420 nan 0.000 0.279 186 P C -0.034 177.255 177.300 -0.019 0.000 1.282 186 P CA -0.419 62.679 63.100 -0.003 0.000 0.788 186 P CB 1.033 32.728 31.700 -0.007 0.000 1.139 187 E N -0.683 119.503 120.200 -0.023 0.000 2.047 187 E HA -0.061 4.297 4.350 0.013 0.000 0.191 187 E C 0.804 177.377 176.600 -0.045 0.000 0.987 187 E CA 1.016 57.397 56.400 -0.031 0.000 0.799 187 E CB -0.179 29.503 29.700 -0.030 0.000 0.752 187 E HN 0.311 nan 8.360 nan 0.000 0.449 188 S N -0.131 115.534 115.700 -0.059 0.000 2.562 188 S HA 0.221 4.699 4.470 0.013 0.000 0.275 188 S C 0.486 175.043 174.600 -0.072 0.000 1.281 188 S CA -0.490 57.663 58.200 -0.079 0.000 1.045 188 S CB 0.622 63.748 63.200 -0.123 0.000 0.962 188 S HN 0.146 nan 8.310 nan 0.000 0.503 189 L N 2.833 124.025 121.223 -0.053 0.000 2.700 189 L HA 0.263 4.611 4.340 0.013 0.000 0.234 189 L C -0.106 176.800 176.870 0.060 0.000 1.156 189 L CA -0.272 54.563 54.840 -0.008 0.000 0.946 189 L CB -0.140 41.916 42.059 -0.004 0.000 1.216 189 L HN 0.527 nan 8.230 nan 0.000 0.493 190 D N 1.500 121.863 120.400 -0.063 0.000 2.533 190 D HA 0.101 4.749 4.640 0.013 0.000 0.236 190 D C -0.419 175.802 176.300 -0.132 0.000 1.137 190 D CA 0.934 54.826 54.000 -0.179 0.000 0.867 190 D CB 0.406 40.864 40.800 -0.569 0.000 1.170 190 D HN 0.163 nan 8.370 nan 0.000 0.474 191 Y N -0.873 119.368 120.300 -0.097 0.000 2.638 191 Y HA 0.618 5.177 4.550 0.014 0.000 0.335 191 Y C -1.465 174.405 175.900 -0.051 0.000 1.155 191 Y CA -1.489 56.553 58.100 -0.097 0.000 1.046 191 Y CB 1.008 39.463 38.460 -0.007 0.000 1.303 191 Y HN 0.218 nan 8.280 nan 0.000 0.460 192 W N 1.012 122.564 121.300 0.419 0.000 2.627 192 W HA 0.635 5.302 4.660 0.012 0.000 0.339 192 W C -0.691 176.077 176.519 0.414 0.000 1.058 192 W CA -0.760 56.775 57.345 0.317 0.000 1.223 192 W CB 2.280 31.895 29.460 0.259 0.000 1.389 192 W HN 0.729 nan 8.180 nan 0.000 0.541 193 T N 2.367 117.271 114.554 0.583 0.000 2.916 193 T HA 0.668 5.026 4.350 0.013 0.000 0.305 193 T C -1.677 173.286 174.700 0.438 0.000 1.119 193 T CA -0.221 62.144 62.100 0.442 0.000 1.008 193 T CB 1.447 70.524 68.868 0.348 0.000 1.129 193 T HN 0.331 nan 8.240 nan 0.000 0.480 194 Y N 1.696 122.133 120.300 0.228 0.000 2.677 194 Y HA 0.770 5.327 4.550 0.012 0.000 0.334 194 Y C -3.284 172.746 175.900 0.217 0.000 1.196 194 Y CA -2.579 55.634 58.100 0.188 0.000 1.059 194 Y CB 0.595 39.151 38.460 0.160 0.000 1.315 194 Y HN 0.391 nan 8.280 nan 0.000 0.455 195 P HA 0.521 nan 4.420 nan 0.000 0.287 195 P C -0.467 176.910 177.300 0.129 0.000 1.281 195 P CA 0.369 63.498 63.100 0.048 0.000 0.781 195 P CB 1.887 33.654 31.700 0.112 0.000 0.903 196 G N 1.700 110.578 108.800 0.130 0.000 3.003 196 G HA2 0.647 4.615 3.960 0.013 0.000 0.243 196 G HA3 0.647 4.615 3.960 0.013 0.000 0.243 196 G C -1.017 174.060 174.900 0.296 0.000 1.176 196 G CA -0.389 44.904 45.100 0.321 0.000 0.812 196 G HN 0.638 nan 8.290 nan 0.000 0.584 197 S N -1.348 114.602 115.700 0.417 0.000 2.697 197 S HA 0.712 5.190 4.470 0.013 0.000 0.289 197 S C -0.451 174.382 174.600 0.389 0.000 1.149 197 S CA -0.763 57.609 58.200 0.288 0.000 0.850 197 S CB 1.121 64.437 63.200 0.193 0.000 1.151 197 S HN 0.647 nan 8.310 nan 0.000 0.491 198 L N 1.592 122.946 121.223 0.218 0.000 2.483 198 L HA 0.219 4.567 4.340 0.013 0.000 0.276 198 L C 1.737 178.736 176.870 0.215 0.000 1.213 198 L CA 0.153 55.124 54.840 0.218 0.000 0.843 198 L CB 0.381 42.486 42.059 0.077 0.000 1.107 198 L HN 1.091 nan 8.230 nan 0.000 0.487 199 T N -3.372 111.348 114.554 0.276 0.000 3.086 199 T HA 0.088 4.446 4.350 0.013 0.000 0.250 199 T C 0.517 175.315 174.700 0.162 0.000 1.074 199 T CA 0.068 62.306 62.100 0.231 0.000 0.988 199 T CB -0.249 68.765 68.868 0.243 0.000 0.988 199 T HN 0.730 nan 8.240 nan 0.000 0.530 200 T N -0.761 113.739 114.554 -0.090 0.000 2.907 200 T HA 0.631 4.988 4.350 0.013 0.000 0.292 200 T C -3.368 170.711 174.700 -1.035 0.000 1.043 200 T CA -2.538 59.157 62.100 -0.675 0.000 1.003 200 T CB 1.570 70.122 68.868 -0.527 0.000 1.084 200 T HN -0.234 nan 8.240 nan 0.000 0.483 201 P HA 0.099 nan 4.420 nan 0.000 0.261 201 P C -1.738 174.878 177.300 -1.139 0.000 1.173 201 P CA -0.815 61.126 63.100 -1.932 0.000 0.760 201 P CB 0.046 29.851 31.700 -3.158 0.000 0.783 202 P HA 0.131 nan 4.420 nan 0.000 0.257 202 P C 0.159 177.259 177.300 -0.334 0.000 1.325 202 P CA 0.088 62.842 63.100 -0.576 0.000 0.850 202 P CB 0.021 31.645 31.700 -0.125 0.000 1.324 203 L N -2.595 118.429 121.223 -0.332 0.000 4.040 203 L HA -0.203 4.145 4.340 0.013 0.000 0.410 203 L C 0.220 177.076 176.870 -0.024 0.000 1.187 203 L CA 0.095 54.852 54.840 -0.139 0.000 0.956 203 L CB -2.245 39.753 42.059 -0.102 0.000 2.022 203 L HN 0.089 nan 8.230 nan 0.000 0.897 204 L N 0.526 121.733 121.223 -0.027 0.000 2.453 204 L HA 0.140 4.488 4.340 0.013 0.000 0.272 204 L C 1.237 178.122 176.870 0.026 0.000 1.182 204 L CA 0.386 55.224 54.840 -0.003 0.000 0.858 204 L CB 0.435 42.475 42.059 -0.031 0.000 1.120 204 L HN 0.162 nan 8.230 nan 0.000 0.474 208 T N 4.042 118.445 114.554 -0.252 0.000 2.723 208 T HA 0.318 4.676 4.350 0.013 0.000 0.297 208 T C -0.415 174.041 174.700 -0.407 0.000 0.925 208 T CA 0.134 62.078 62.100 -0.260 0.000 1.030 208 T CB 0.139 68.865 68.868 -0.237 0.000 0.905 208 T HN 0.500 nan 8.240 nan 0.000 0.502 209 W N 3.648 124.729 121.300 -0.365 0.000 2.287 209 W HA 0.531 5.196 4.660 0.009 0.000 0.313 209 W C 0.053 176.441 176.519 -0.219 0.000 1.267 209 W CA -0.753 56.386 57.345 -0.344 0.000 1.201 209 W CB 0.498 29.606 29.460 -0.587 0.000 1.196 209 W HN 0.461 nan 8.180 nan 0.000 0.536 210 I N 4.735 125.332 120.570 0.046 0.000 2.448 210 I HA 0.210 4.388 4.170 0.013 0.000 0.281 210 I C -0.842 175.340 176.117 0.109 0.000 1.027 210 I CA -0.874 60.425 61.300 -0.001 0.000 1.111 210 I CB 0.909 38.730 38.000 -0.298 0.000 1.236 210 I HN -0.082 nan 8.210 nan 0.000 0.452 211 V N 6.974 127.030 119.914 0.238 0.000 2.357 211 V HA 0.369 4.497 4.120 0.013 0.000 0.284 211 V C 0.368 176.613 176.094 0.252 0.000 1.018 211 V CA -0.608 61.797 62.300 0.176 0.000 0.841 211 V CB 1.610 33.508 31.823 0.125 0.000 0.991 211 V HN 0.504 nan 8.190 nan 0.000 0.437 212 L N 4.225 125.498 121.223 0.083 0.000 2.456 212 L HA 0.231 4.579 4.340 0.013 0.000 0.272 212 L C 1.681 178.605 176.870 0.090 0.000 1.189 212 L CA 0.018 54.890 54.840 0.054 0.000 0.846 212 L CB 0.478 42.533 42.059 -0.006 0.000 1.111 212 L HN 0.708 nan 8.230 nan 0.000 0.475 213 K N 2.289 122.589 120.400 -0.167 0.000 2.103 213 K HA -0.087 4.240 4.320 0.013 0.000 0.204 213 K C 0.706 177.314 176.600 0.013 0.000 1.052 213 K CA 0.893 57.039 56.287 -0.234 0.000 0.945 213 K CB 0.231 32.233 32.500 -0.829 0.000 0.722 213 K HN 0.613 nan 8.250 nan 0.000 0.443 214 E N 2.441 122.609 120.200 -0.053 0.000 2.194 214 E HA 0.137 4.495 4.350 0.013 0.000 0.284 214 E C -2.347 174.280 176.600 0.044 0.000 1.035 214 E CA -2.722 53.673 56.400 -0.009 0.000 0.836 214 E CB 0.898 30.566 29.700 -0.054 0.000 1.070 214 E HN 0.144 nan 8.360 nan 0.000 0.401 215 P HA 0.092 nan 4.420 nan 0.000 0.274 215 P C -0.136 177.197 177.300 0.055 0.000 1.237 215 P CA -0.175 62.950 63.100 0.041 0.000 0.793 215 P CB 0.672 32.376 31.700 0.007 0.000 0.977 216 I N -2.098 118.512 120.570 0.067 0.000 2.577 216 I HA 0.448 4.626 4.170 0.013 0.000 0.300 216 I C -0.135 176.031 176.117 0.081 0.000 0.990 216 I CA -0.547 60.796 61.300 0.071 0.000 1.283 216 I CB 1.188 39.238 38.000 0.082 0.000 1.411 216 I HN 0.062 nan 8.210 nan 0.000 0.515 217 S N 4.245 119.984 115.700 0.064 0.000 2.480 217 S HA 0.607 5.085 4.470 0.013 0.000 0.286 217 S C -0.167 174.454 174.600 0.035 0.000 1.180 217 S CA -0.688 57.545 58.200 0.054 0.000 1.075 217 S CB 1.516 64.741 63.200 0.042 0.000 0.996 217 S HN 0.641 nan 8.310 nan 0.000 0.487 218 V N 1.077 120.998 119.914 0.011 0.000 2.960 218 V HA 0.892 5.020 4.120 0.013 0.000 0.315 218 V C 0.053 176.114 176.094 -0.056 0.000 1.087 218 V CA -1.076 61.202 62.300 -0.036 0.000 0.982 218 V CB 1.678 33.441 31.823 -0.100 0.000 1.039 218 V HN 0.832 nan 8.190 nan 0.000 0.437 219 S N 1.356 117.011 115.700 -0.075 0.000 2.632 219 S HA 0.313 4.791 4.470 0.013 0.000 0.271 219 S C 1.436 175.977 174.600 -0.099 0.000 1.260 219 S CA 0.132 58.292 58.200 -0.067 0.000 1.010 219 S CB 1.183 64.351 63.200 -0.053 0.000 0.965 219 S HN 1.934 nan 8.310 nan 0.000 0.534 220 S N 1.085 116.742 115.700 -0.072 0.000 2.387 220 S HA -0.231 4.247 4.470 0.013 0.000 0.230 220 S C 1.334 175.874 174.600 -0.099 0.000 1.035 220 S CA 1.559 59.714 58.200 -0.076 0.000 1.014 220 S CB -0.922 62.252 63.200 -0.044 0.000 0.836 220 S HN 0.800 nan 8.310 nan 0.000 0.466 221 E N 1.596 121.744 120.200 -0.087 0.000 2.106 221 E HA -0.072 4.286 4.350 0.013 0.000 0.192 221 E C 2.414 178.932 176.600 -0.137 0.000 0.984 221 E CA 1.371 57.718 56.400 -0.088 0.000 0.806 221 E CB -0.397 29.267 29.700 -0.061 0.000 0.750 221 E HN 0.708 nan 8.360 nan 0.000 0.458 222 Q N -0.045 119.649 119.800 -0.177 0.000 2.050 222 Q HA -0.122 4.226 4.340 0.013 0.000 0.202 222 Q C 2.335 178.037 176.000 -0.497 0.000 0.980 222 Q CA 1.475 57.114 55.803 -0.274 0.000 0.840 222 Q CB -0.259 28.325 28.738 -0.257 0.000 0.898 222 Q HN 0.212 nan 8.270 nan 0.000 0.424 223 V N 0.731 120.335 119.914 -0.517 0.000 2.548 223 V HA -0.173 3.955 4.120 0.013 0.000 0.249 223 V C 1.937 177.815 176.094 -0.361 0.000 1.055 223 V CA 1.102 62.998 62.300 -0.674 0.000 1.065 223 V CB -0.203 31.351 31.823 -0.449 0.000 0.681 223 V HN 0.328 nan 8.190 nan 0.000 0.462 224 L N -0.328 120.772 121.223 -0.204 0.000 2.127 224 L HA -0.204 4.144 4.340 0.013 0.000 0.211 224 L C 2.597 179.418 176.870 -0.081 0.000 1.089 224 L CA 1.870 56.652 54.840 -0.097 0.000 0.757 224 L CB -0.517 41.503 42.059 -0.064 0.000 0.899 224 L HN 0.278 nan 8.230 nan 0.000 0.434 225 K N -0.898 119.431 120.400 -0.117 0.000 2.148 225 K HA -0.117 4.211 4.320 0.013 0.000 0.204 225 K C 2.044 178.629 176.600 -0.025 0.000 1.050 225 K CA 0.965 57.211 56.287 -0.069 0.000 0.942 225 K CB -0.111 32.343 32.500 -0.077 0.000 0.724 225 K HN 0.079 nan 8.250 nan 0.000 0.446 226 F N 1.568 121.284 119.950 -0.391 0.000 2.161 226 F HA -0.136 4.406 4.527 0.025 0.000 0.300 226 F C 1.943 177.567 175.800 -0.294 0.000 1.089 226 F CA 1.221 58.833 58.000 -0.647 0.000 1.282 226 F CB -0.566 37.605 39.000 -1.380 0.000 1.010 226 F HN -0.043 nan 8.300 nan 0.000 0.485 227 R N 0.093 120.637 120.500 0.074 0.000 2.323 227 R HA -0.044 4.304 4.340 0.013 0.000 0.198 227 R C 1.607 177.990 176.300 0.138 0.000 0.988 227 R CA 0.407 56.651 56.100 0.239 0.000 1.041 227 R CB -0.172 30.243 30.300 0.191 0.000 0.926 227 R HN 0.285 nan 8.270 nan 0.000 0.476 228 K N 0.299 120.740 120.400 0.069 0.000 2.379 228 K HA 0.123 4.451 4.320 0.013 0.000 0.194 228 K C 0.485 177.101 176.600 0.027 0.000 1.031 228 K CA 0.048 56.355 56.287 0.035 0.000 1.037 228 K CB 0.285 32.786 32.500 0.002 0.000 0.824 228 K HN 0.063 nan 8.250 nan 0.000 0.516 229 L N 1.370 122.621 121.223 0.047 0.000 2.473 229 L HA -0.010 4.338 4.340 0.013 0.000 0.265 229 L C 0.145 177.017 176.870 0.003 0.000 1.243 229 L CA 0.259 55.120 54.840 0.034 0.000 0.822 229 L CB 0.215 42.339 42.059 0.108 0.000 1.101 229 L HN 0.156 nan 8.230 nan 0.000 0.507 230 N N -0.430 118.264 118.700 -0.009 0.000 2.284 230 N HA 0.252 5.000 4.740 0.013 0.000 0.300 230 N C -0.019 175.501 175.510 0.016 0.000 1.047 230 N CA -0.702 52.343 53.050 -0.008 0.000 0.821 230 N CB 1.628 40.136 38.487 0.036 0.000 1.337 230 N HN 0.349 nan 8.380 nan 0.000 0.482 231 F N 0.615 120.605 119.950 0.066 0.000 2.206 231 F HA -0.072 4.440 4.527 -0.024 0.000 0.298 231 F C 1.652 177.462 175.800 0.017 0.000 1.090 231 F CA 0.447 58.473 58.000 0.042 0.000 1.323 231 F CB -0.272 38.754 39.000 0.043 0.000 1.028 231 F HN 0.492 nan 8.300 nan 0.000 0.492 232 N N 0.712 119.535 118.700 0.205 0.000 2.424 232 N HA 0.211 4.959 4.740 0.013 0.000 0.257 232 N C 0.448 176.001 175.510 0.071 0.000 1.250 232 N CA 0.181 53.296 53.050 0.109 0.000 0.946 232 N CB 0.758 39.296 38.487 0.086 0.000 1.175 232 N HN 0.092 nan 8.380 nan 0.000 0.477 233 G N -0.687 108.139 108.800 0.044 0.000 2.537 233 G HA2 0.100 4.068 3.960 0.013 0.000 0.273 233 G HA3 0.100 4.068 3.960 0.013 0.000 0.273 233 G C -0.350 174.563 174.900 0.023 0.000 1.189 233 G CA -0.555 44.562 45.100 0.028 0.000 0.881 233 G HN 0.750 nan 8.290 nan 0.000 0.535 234 E N -0.529 119.680 120.200 0.014 0.000 2.529 234 E HA 0.287 4.645 4.350 0.013 0.000 0.259 234 E C 1.391 177.997 176.600 0.011 0.000 0.966 234 E CA 1.062 57.468 56.400 0.010 0.000 0.937 234 E CB -0.010 29.692 29.700 0.004 0.000 0.923 234 E HN 1.051 nan 8.360 nan 0.000 0.468 235 G N 3.472 112.278 108.800 0.011 0.000 2.179 235 G HA2 -0.289 3.679 3.960 0.013 0.000 0.260 235 G HA3 -0.289 3.679 3.960 0.013 0.000 0.260 235 G C -0.051 174.856 174.900 0.012 0.000 0.977 235 G CA 0.472 45.578 45.100 0.010 0.000 0.641 235 G HN 0.595 nan 8.290 nan 0.000 0.533 236 E N 0.681 120.891 120.200 0.016 0.000 2.232 236 E HA 0.498 4.856 4.350 0.013 0.000 0.265 236 E C -2.444 174.170 176.600 0.024 0.000 1.001 236 E CA -2.146 54.265 56.400 0.018 0.000 0.870 236 E CB 0.943 30.655 29.700 0.020 0.000 1.175 236 E HN 0.096 nan 8.360 nan 0.000 0.407 237 P HA -0.052 nan 4.420 nan 0.000 0.265 237 P C -0.816 176.511 177.300 0.044 0.000 1.193 237 P CA 0.248 63.365 63.100 0.029 0.000 0.765 237 P CB 0.385 32.100 31.700 0.025 0.000 0.823 238 E N 2.509 122.736 120.200 0.046 0.000 2.324 238 E HA 0.045 4.402 4.350 0.013 0.000 0.271 238 E C -0.632 176.017 176.600 0.083 0.000 1.028 238 E CA -0.094 56.342 56.400 0.059 0.000 0.890 238 E CB 0.295 30.023 29.700 0.047 0.000 1.004 238 E HN 0.363 nan 8.360 nan 0.000 0.431 239 E N 4.729 125.001 120.200 0.119 0.000 2.235 239 E HA 0.221 4.579 4.350 0.013 0.000 0.252 239 E C -0.691 176.016 176.600 0.179 0.000 0.886 239 E CA -0.455 56.054 56.400 0.182 0.000 0.767 239 E CB 1.284 31.134 29.700 0.250 0.000 1.205 239 E HN 0.492 nan 8.360 nan 0.000 0.421 240 L N 2.928 124.220 121.223 0.116 0.000 2.490 240 L HA 0.122 4.470 4.340 0.013 0.000 0.274 240 L C 0.659 177.417 176.870 -0.186 0.000 1.201 240 L CA 0.314 55.166 54.840 0.020 0.000 0.869 240 L CB 0.260 42.357 42.059 0.063 0.000 1.123 240 L HN 0.533 nan 8.230 nan 0.000 0.484 241 M N 6.024 125.362 119.600 -0.437 0.000 2.557 241 M HA 0.330 4.818 4.480 0.013 0.000 0.328 241 M C -0.816 175.264 176.300 -0.367 0.000 1.423 241 M CA -0.310 54.351 55.300 -1.066 0.000 1.418 241 M CB -0.140 32.076 32.600 -0.639 0.000 1.381 241 M HN 0.461 nan 8.290 nan 0.000 0.467 242 V N 0.937 120.651 119.914 -0.333 0.000 3.114 242 V HA 0.564 4.692 4.120 0.013 0.000 0.308 242 V C -0.432 175.642 176.094 -0.034 0.000 1.168 242 V CA -0.936 61.323 62.300 -0.067 0.000 1.015 242 V CB 1.965 33.881 31.823 0.155 0.000 1.050 242 V HN 0.741 nan 8.190 nan 0.000 0.433 243 D N 2.150 122.562 120.400 0.020 0.000 2.723 243 D HA -0.151 4.497 4.640 0.013 0.000 0.236 243 D C 0.257 176.381 176.300 -0.294 0.000 1.138 243 D CA 1.372 55.422 54.000 0.085 0.000 0.676 243 D CB -0.906 39.951 40.800 0.095 0.000 1.069 243 D HN 1.078 nan 8.370 nan 0.000 0.430 244 N N 0.388 118.834 118.700 -0.422 0.000 2.802 244 N HA 0.063 4.811 4.740 0.013 0.000 0.288 244 N C -0.142 175.059 175.510 -0.515 0.000 1.268 244 N CA -0.570 51.838 53.050 -1.070 0.000 1.035 244 N CB -0.446 37.604 38.487 -0.728 0.000 1.353 244 N HN 0.435 nan 8.380 nan 0.000 0.522 245 W N -0.493 120.658 121.300 -0.249 0.000 2.736 245 W HA 0.530 5.197 4.660 0.012 0.000 0.335 245 W C -0.522 176.140 176.519 0.240 0.000 1.059 245 W CA -1.090 56.312 57.345 0.095 0.000 1.226 245 W CB 0.723 30.227 29.460 0.073 0.000 1.416 245 W HN -0.130 nan 8.180 nan 0.000 0.505 246 R N 4.007 124.758 120.500 0.418 0.000 2.357 246 R HA 0.377 4.725 4.340 0.013 0.000 0.296 246 R C -2.077 174.379 176.300 0.259 0.000 1.052 246 R CA -1.383 54.840 56.100 0.205 0.000 0.988 246 R CB 1.148 31.587 30.300 0.232 0.000 1.025 246 R HN 0.154 nan 8.270 nan 0.000 0.469 247 P HA 0.066 nan 4.420 nan 0.000 0.274 247 P C -1.019 176.328 177.300 0.078 0.000 1.256 247 P CA -0.345 62.897 63.100 0.236 0.000 0.795 247 P CB 0.520 32.293 31.700 0.122 0.000 1.038 248 A N 1.782 124.632 122.820 0.051 0.000 2.540 248 A HA 0.111 4.438 4.320 0.013 0.000 0.239 248 A C 0.428 177.989 177.584 -0.038 0.000 1.061 248 A CA 0.277 52.294 52.037 -0.034 0.000 0.758 248 A CB -0.500 18.475 19.000 -0.042 0.000 0.991 248 A HN 0.418 nan 8.150 nan 0.000 0.502 249 Q N 1.055 120.822 119.800 -0.056 0.000 2.241 249 Q HA 0.471 4.819 4.340 0.013 0.000 0.262 249 Q C -2.558 173.415 176.000 -0.044 0.000 1.014 249 Q CA -2.166 53.613 55.803 -0.039 0.000 0.885 249 Q CB 0.497 29.225 28.738 -0.016 0.000 1.311 249 Q HN 0.455 nan 8.270 nan 0.000 0.461 250 P HA -0.017 nan 4.420 nan 0.000 0.268 250 P C 0.549 177.832 177.300 -0.028 0.000 1.204 250 P CA -0.101 62.980 63.100 -0.032 0.000 0.768 250 P CB 0.484 32.171 31.700 -0.022 0.000 0.842 251 L N 3.599 124.796 121.223 -0.044 0.000 2.201 251 L HA -0.049 4.299 4.340 0.013 0.000 0.212 251 L C 0.273 177.140 176.870 -0.005 0.000 1.105 251 L CA 1.308 56.121 54.840 -0.045 0.000 0.775 251 L CB -0.899 41.119 42.059 -0.068 0.000 0.913 251 L HN 0.385 nan 8.230 nan 0.000 0.440 252 K N -0.225 120.174 120.400 -0.002 0.000 7.154 252 K HA -0.300 4.027 4.320 0.013 0.000 0.575 252 K C 0.223 176.833 176.600 0.018 0.000 2.583 252 K CA 1.073 57.368 56.287 0.012 0.000 2.027 252 K CB -1.045 31.470 32.500 0.025 0.000 2.075 252 K HN 0.391 nan 8.250 nan 0.000 0.267 253 N N 1.414 120.126 118.700 0.020 0.000 2.801 253 N HA -0.108 4.640 4.740 0.013 0.000 0.202 253 N C 0.107 175.638 175.510 0.034 0.000 1.584 253 N CA 0.401 53.463 53.050 0.021 0.000 0.950 253 N CB -0.117 38.382 38.487 0.020 0.000 1.206 253 N HN 0.171 nan 8.380 nan 0.000 0.466 254 R N 0.851 121.379 120.500 0.047 0.000 2.784 254 R HA 0.096 4.444 4.340 0.013 0.000 0.266 254 R C 0.178 176.511 176.300 0.056 0.000 1.044 254 R CA 0.400 56.545 56.100 0.074 0.000 1.151 254 R CB 0.420 30.788 30.300 0.115 0.000 1.037 254 R HN 0.290 nan 8.270 nan 0.000 0.478 255 Q N 1.601 121.449 119.800 0.080 0.000 2.337 255 Q HA 0.391 4.739 4.340 0.013 0.000 0.266 255 Q C -0.660 175.407 176.000 0.111 0.000 1.023 255 Q CA -0.607 55.237 55.803 0.068 0.000 0.829 255 Q CB 2.335 31.108 28.738 0.058 0.000 1.306 255 Q HN 0.445 nan 8.270 nan 0.000 0.449 256 I N 2.751 123.371 120.570 0.083 0.000 2.331 256 I HA 0.285 4.462 4.170 0.013 0.000 0.292 256 I C -0.046 176.163 176.117 0.154 0.000 0.998 256 I CA -0.684 60.701 61.300 0.141 0.000 1.267 256 I CB 0.643 38.666 38.000 0.037 0.000 1.386 256 I HN 0.220 nan 8.210 nan 0.000 0.476 257 K N 4.938 125.458 120.400 0.201 0.000 2.156 257 K HA 0.741 5.069 4.320 0.013 0.000 0.254 257 K C -0.627 176.066 176.600 0.156 0.000 0.950 257 K CA -0.618 55.745 56.287 0.128 0.000 0.849 257 K CB 2.260 34.809 32.500 0.081 0.000 1.100 257 K HN 0.672 nan 8.250 nan 0.000 0.434 258 A N 0.799 123.616 122.820 -0.006 0.000 2.324 258 A HA 0.341 4.669 4.320 0.013 0.000 0.330 258 A C 0.811 178.181 177.584 -0.356 0.000 1.165 258 A CA -0.435 51.441 52.037 -0.267 0.000 0.813 258 A CB 0.688 19.322 19.000 -0.609 0.000 1.197 258 A HN 0.719 nan 8.150 nan 0.000 0.484 259 S N 0.808 116.203 115.700 -0.509 0.000 2.593 259 S HA 0.290 4.768 4.470 0.013 0.000 0.217 259 S C 0.088 174.711 174.600 0.039 0.000 0.966 259 S CA 0.197 58.158 58.200 -0.399 0.000 0.914 259 S CB -0.785 61.794 63.200 -1.035 0.000 0.776 259 S HN 1.106 nan 8.310 nan 0.000 0.523 260 F N -0.180 119.747 119.950 -0.039 0.000 2.588 260 F HA 0.836 5.370 4.527 0.013 0.000 0.314 260 F C -0.518 175.147 175.800 -0.226 0.000 1.069 260 F CA -1.677 56.240 58.000 -0.139 0.000 0.931 260 F CB 1.168 40.035 39.000 -0.222 0.000 1.260 260 F HN -0.083 nan 8.300 nan 0.000 0.465 261 K N 0.000 120.174 120.400 -0.376 0.000 2.780 261 K HA 0.000 4.328 4.320 0.013 0.000 0.191 261 K CA 0.000 55.976 56.287 -0.519 0.000 0.838 261 K CB 0.000 32.107 32.500 -0.654 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543