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 1ykk_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.652 122.225 120.570 0.003 0.000 2.436 2 I HA 0.189 4.359 4.170 -0.000 0.000 0.289 2 I C 0.254 176.373 176.117 0.004 0.000 1.083 2 I CA 0.428 61.730 61.300 0.004 0.000 1.372 2 I CB 0.172 38.174 38.000 0.004 0.000 1.408 2 I HN 0.075 nan 8.210 nan 0.000 0.516 3 E N 6.545 126.747 120.200 0.003 0.000 2.145 3 E HA 0.382 4.732 4.350 -0.000 0.000 0.270 3 E C -0.549 176.053 176.600 0.004 0.000 0.906 3 E CA -0.801 55.601 56.400 0.004 0.000 0.761 3 E CB 2.069 31.770 29.700 0.003 0.000 1.116 3 E HN 0.240 nan 8.360 nan 0.000 0.408 4 L N 1.706 122.932 121.223 0.004 0.000 2.642 4 L HA 0.363 4.703 4.340 -0.000 0.000 0.229 4 L C 0.397 177.269 176.870 0.004 0.000 1.179 4 L CA -0.582 54.260 54.840 0.004 0.000 0.834 4 L CB 0.202 42.264 42.059 0.005 0.000 1.515 4 L HN 0.456 nan 8.230 nan 0.000 0.512 5 L N 1.625 122.851 121.223 0.004 0.000 2.416 5 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 5 L C -1.859 175.014 176.870 0.005 0.000 1.161 5 L CA -1.549 53.293 54.840 0.003 0.000 0.845 5 L CB -0.010 42.051 42.059 0.003 0.000 1.119 5 L HN 0.466 nan 8.230 nan 0.000 0.464 6 P HA 0.088 nan 4.420 nan 0.000 0.275 6 P C -0.526 176.778 177.300 0.007 0.000 1.227 6 P CA -0.470 62.633 63.100 0.005 0.000 0.781 6 P CB 0.577 32.280 31.700 0.004 0.000 0.906 7 E N 1.288 121.494 120.200 0.010 0.000 2.392 7 E HA 0.053 4.403 4.350 -0.000 0.000 0.264 7 E C -0.452 176.157 176.600 0.014 0.000 1.024 7 E CA -0.139 56.269 56.400 0.014 0.000 0.903 7 E CB 0.407 30.118 29.700 0.018 0.000 0.963 7 E HN 0.357 nan 8.360 nan 0.000 0.432 8 T N 6.190 120.753 114.554 0.015 0.000 2.871 8 T HA 0.095 4.445 4.350 -0.000 0.000 0.296 8 T C -2.181 172.531 174.700 0.021 0.000 0.998 8 T CA -0.840 61.269 62.100 0.015 0.000 1.162 8 T CB 0.407 69.283 68.868 0.013 0.000 0.947 8 T HN 0.382 nan 8.240 nan 0.000 0.536 9 P HA 0.212 nan 4.420 nan 0.000 0.271 9 P C -0.277 177.041 177.300 0.030 0.000 1.218 9 P CA -0.373 62.739 63.100 0.019 0.000 0.780 9 P CB 0.572 32.279 31.700 0.011 0.000 0.901 10 S N 1.964 117.688 115.700 0.040 0.000 2.603 10 S HA 0.269 4.739 4.470 -0.000 0.000 0.268 10 S C -0.524 174.102 174.600 0.044 0.000 1.317 10 S CA -0.354 57.884 58.200 0.063 0.000 1.012 10 S CB -0.017 63.239 63.200 0.093 0.000 0.926 10 S HN 0.292 nan 8.310 nan 0.000 0.539 11 Q N 1.026 120.858 119.800 0.053 0.000 2.501 11 Q HA 0.291 4.631 4.340 -0.000 0.000 0.288 11 Q C -0.474 175.557 176.000 0.052 0.000 1.051 11 Q CA -0.619 55.205 55.803 0.035 0.000 0.788 11 Q CB 1.514 30.264 28.738 0.020 0.000 1.469 11 Q HN 0.783 nan 8.270 nan 0.000 0.416 12 T N -0.087 114.487 114.554 0.033 0.000 2.932 12 T HA 0.180 4.530 4.350 -0.000 0.000 0.312 12 T C 1.168 175.892 174.700 0.040 0.000 1.071 12 T CA 0.771 62.895 62.100 0.040 0.000 1.128 12 T CB 0.487 69.360 68.868 0.008 0.000 0.984 12 T HN 0.614 nan 8.240 nan 0.000 0.549 13 A N 3.430 126.291 122.820 0.069 0.000 2.067 13 A HA 0.453 4.773 4.320 -0.000 0.000 0.219 13 A C 1.459 179.017 177.584 -0.043 0.000 1.158 13 A CA 1.068 53.116 52.037 0.019 0.000 0.661 13 A CB -1.408 17.633 19.000 0.069 0.000 0.801 13 A HN 2.002 nan 8.150 nan 0.000 0.452 14 G N -1.519 107.253 108.800 -0.045 0.000 2.781 14 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.683 14 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.683 14 G C -1.245 173.542 174.900 -0.188 0.000 1.390 14 G CA -0.194 44.844 45.100 -0.103 0.000 0.850 14 G HN 0.192 nan 8.290 nan 0.000 0.557 15 P HA -0.044 nan 4.420 nan 0.000 0.223 15 P C 0.517 177.514 177.300 -0.505 0.000 1.151 15 P CA 1.506 64.311 63.100 -0.491 0.000 0.787 15 P CB 0.000 31.245 31.700 -0.759 0.000 0.788 16 Y N -1.106 119.147 120.300 -0.078 0.000 2.756 16 Y HA 0.188 4.738 4.550 -0.000 0.000 0.300 16 Y C 2.068 177.883 175.900 -0.142 0.000 1.113 16 Y CA -0.934 57.112 58.100 -0.089 0.000 1.291 16 Y CB -0.881 37.547 38.460 -0.053 0.000 1.175 16 Y HN -0.237 nan 8.280 nan 0.000 0.534 17 V N -0.098 119.724 119.914 -0.153 0.000 2.469 17 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 17 V C 1.815 177.771 176.094 -0.231 0.000 1.064 17 V CA 2.307 64.458 62.300 -0.247 0.000 1.066 17 V CB -0.249 31.386 31.823 -0.313 0.000 0.667 17 V HN 0.632 nan 8.190 nan 0.000 0.461 18 H N 0.161 119.201 119.070 -0.050 0.000 2.421 18 H HA -0.103 4.453 4.556 0.000 0.000 0.298 18 H C 2.226 177.516 175.328 -0.064 0.000 1.087 18 H CA 1.686 57.713 56.048 -0.034 0.000 1.330 18 H CB -0.211 29.597 29.762 0.076 0.000 1.388 18 H HN 0.675 nan 8.280 nan 0.000 0.526 19 I N -1.703 118.907 120.570 0.067 0.000 2.493 19 I HA -0.003 4.167 4.170 -0.000 0.000 0.254 19 I C 2.235 178.323 176.117 -0.048 0.000 1.160 19 I CA 1.764 63.066 61.300 0.003 0.000 1.445 19 I CB -0.032 37.962 38.000 -0.009 0.000 1.086 19 I HN 0.110 nan 8.210 nan 0.000 0.433 20 G N 0.777 109.527 108.800 -0.084 0.000 2.762 20 G HA2 0.299 4.259 3.960 -0.000 0.000 0.209 20 G HA3 0.299 4.259 3.960 -0.000 0.000 0.209 20 G C 1.346 176.157 174.900 -0.150 0.000 1.134 20 G CA 0.043 45.075 45.100 -0.113 0.000 0.781 20 G HN 0.395 nan 8.290 nan 0.000 0.528 21 L N -0.492 120.599 121.223 -0.220 0.000 2.920 21 L HA 0.486 4.826 4.340 -0.000 0.000 0.257 21 L C 0.903 177.752 176.870 -0.036 0.000 1.150 21 L CA 0.225 54.910 54.840 -0.259 0.000 0.959 21 L CB 1.058 42.653 42.059 -0.774 0.000 1.321 21 L HN 0.159 nan 8.230 nan 0.000 0.555 22 A N -0.112 122.697 122.820 -0.018 0.000 3.453 22 A HA 0.415 4.735 4.320 -0.000 0.000 0.262 22 A C 0.524 177.983 177.584 -0.210 0.000 1.026 22 A CA -0.308 51.711 52.037 -0.031 0.000 0.938 22 A CB 0.061 19.224 19.000 0.272 0.000 1.246 22 A HN 0.068 nan 8.150 nan 0.000 0.546 23 L N 0.272 121.367 121.223 -0.214 0.000 2.013 23 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 23 L C 2.408 179.137 176.870 -0.235 0.000 1.073 23 L CA 2.537 57.267 54.840 -0.182 0.000 0.753 23 L CB -0.375 41.600 42.059 -0.141 0.000 0.890 23 L HN 0.790 nan 8.230 nan 0.000 0.432 24 E N -0.589 119.371 120.200 -0.399 0.000 2.106 24 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 24 E C 2.202 178.630 176.600 -0.287 0.000 0.984 24 E CA 0.988 57.168 56.400 -0.366 0.000 0.806 24 E CB -0.034 29.349 29.700 -0.529 0.000 0.750 24 E HN 0.480 nan 8.360 nan 0.000 0.458 25 A N 0.728 123.319 122.820 -0.381 0.000 2.015 25 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 25 A C 2.175 179.697 177.584 -0.102 0.000 1.163 25 A CA 1.325 53.248 52.037 -0.189 0.000 0.646 25 A CB -0.296 18.592 19.000 -0.187 0.000 0.806 25 A HN 0.338 nan 8.150 nan 0.000 0.448 26 A N -1.697 121.073 122.820 -0.084 0.000 2.238 26 A HA 0.413 4.733 4.320 -0.000 0.000 0.208 26 A C 1.784 179.369 177.584 0.001 0.000 1.177 26 A CA 1.133 53.183 52.037 0.022 0.000 0.804 26 A CB -0.906 18.130 19.000 0.059 0.000 0.823 26 A HN 1.800 nan 8.150 nan 0.000 0.482 27 G N -0.535 108.244 108.800 -0.035 0.000 2.153 27 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 27 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 27 G C -0.140 174.738 174.900 -0.037 0.000 0.994 27 G CA 0.316 45.399 45.100 -0.029 0.000 0.698 27 G HN 0.505 nan 8.290 nan 0.000 0.521 28 N N 1.049 119.718 118.700 -0.051 0.000 2.492 28 N HA 0.556 5.296 4.740 -0.000 0.000 0.289 28 N C -2.160 173.313 175.510 -0.061 0.000 1.133 28 N CA -1.652 51.367 53.050 -0.051 0.000 0.961 28 N CB 1.355 39.812 38.487 -0.050 0.000 1.186 28 N HN 0.104 nan 8.380 nan 0.000 0.493 29 P HA 0.030 nan 4.420 nan 0.000 0.267 29 P C -0.223 177.044 177.300 -0.055 0.000 1.205 29 P CA -0.064 63.007 63.100 -0.048 0.000 0.765 29 P CB 0.059 31.738 31.700 -0.036 0.000 0.828 30 T N 1.619 116.137 114.554 -0.060 0.000 2.882 30 T HA 0.407 4.757 4.350 -0.000 0.000 0.287 30 T C 0.573 175.252 174.700 -0.035 0.000 1.014 30 T CA -0.775 61.288 62.100 -0.061 0.000 1.049 30 T CB 1.157 69.979 68.868 -0.077 0.000 1.001 30 T HN 0.278 nan 8.240 nan 0.000 0.525 31 R N 0.587 121.071 120.500 -0.026 0.000 2.541 31 R HA 0.291 4.631 4.340 -0.000 0.000 0.263 31 R C 1.032 177.335 176.300 0.004 0.000 1.112 31 R CA -0.830 55.264 56.100 -0.009 0.000 1.170 31 R CB 0.254 30.551 30.300 -0.005 0.000 1.167 31 R HN 0.651 nan 8.270 nan 0.000 0.582 32 D N 0.891 121.298 120.400 0.012 0.000 2.104 32 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 32 D C -0.034 176.289 176.300 0.039 0.000 0.994 32 D CA 1.720 55.734 54.000 0.022 0.000 0.830 32 D CB 0.244 41.057 40.800 0.022 0.000 0.959 32 D HN 0.358 nan 8.370 nan 0.000 0.452 33 Q N 0.561 120.392 119.800 0.052 0.000 2.327 33 Q HA 0.290 4.630 4.340 -0.000 0.000 0.270 33 Q C -0.679 175.380 176.000 0.098 0.000 1.022 33 Q CA -0.472 55.383 55.803 0.086 0.000 0.773 33 Q CB 2.245 31.044 28.738 0.100 0.000 1.251 33 Q HN -0.006 nan 8.270 nan 0.000 0.457 34 E N 2.392 122.666 120.200 0.124 0.000 2.256 34 E HA 0.432 4.782 4.350 -0.000 0.000 0.267 34 E C -0.622 176.124 176.600 0.243 0.000 0.892 34 E CA -0.841 55.640 56.400 0.135 0.000 0.775 34 E CB 2.259 32.002 29.700 0.071 0.000 1.207 34 E HN 0.535 nan 8.360 nan 0.000 0.420 35 I N 2.247 122.962 120.570 0.241 0.000 2.291 35 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 35 I C 0.290 176.671 176.117 0.439 0.000 1.064 35 I CA -0.255 61.220 61.300 0.292 0.000 1.269 35 I CB 0.577 38.644 38.000 0.111 0.000 1.418 35 I HN 0.267 nan 8.210 nan 0.000 0.485 36 W N 5.726 127.116 121.300 0.151 0.000 3.810 36 W HA 0.181 4.841 4.660 -0.000 0.000 0.395 36 W C 0.744 177.314 176.519 0.085 0.000 1.216 36 W CA -0.577 56.832 57.345 0.106 0.000 0.895 36 W CB 1.108 30.630 29.460 0.104 0.000 2.031 36 W HN 0.526 nan 8.180 nan 0.000 0.639 37 N N 1.542 119.824 118.700 -0.697 0.000 2.461 37 N HA -0.018 4.722 4.740 -0.000 0.000 0.188 37 N C -0.127 175.328 175.510 -0.092 0.000 1.134 37 N CA 0.308 53.038 53.050 -0.533 0.000 0.878 37 N CB -0.201 37.812 38.487 -0.791 0.000 0.972 37 N HN 0.160 nan 8.380 nan 0.000 0.456 38 R N 0.416 120.931 120.500 0.025 0.000 2.346 38 R HA 0.301 4.641 4.340 -0.000 0.000 0.309 38 R C 0.300 176.635 176.300 0.059 0.000 1.119 38 R CA -0.390 55.764 56.100 0.091 0.000 1.112 38 R CB 0.347 30.698 30.300 0.086 0.000 1.132 38 R HN 0.018 nan 8.270 nan 0.000 0.538 39 L N 1.608 122.851 121.223 0.033 0.000 2.209 39 L HA 0.242 4.582 4.340 -0.000 0.000 0.207 39 L C 0.753 177.563 176.870 -0.100 0.000 1.094 39 L CA 0.966 55.737 54.840 -0.115 0.000 0.790 39 L CB 0.009 41.966 42.059 -0.170 0.000 0.932 39 L HN 0.465 nan 8.230 nan 0.000 0.447 40 A N -0.684 122.228 122.820 0.154 0.000 2.355 40 A HA 0.567 4.887 4.320 -0.000 0.000 0.317 40 A C -0.237 177.492 177.584 0.241 0.000 1.094 40 A CA -0.650 51.562 52.037 0.292 0.000 0.764 40 A CB 0.802 20.022 19.000 0.367 0.000 1.230 40 A HN 0.016 nan 8.150 nan 0.000 0.448 41 K N 2.203 122.729 120.400 0.210 0.000 2.098 41 K HA 0.316 4.636 4.320 -0.000 0.000 0.257 41 K C -1.817 174.887 176.600 0.173 0.000 0.999 41 K CA -1.746 54.627 56.287 0.142 0.000 0.924 41 K CB 0.937 33.492 32.500 0.091 0.000 1.028 41 K HN 0.302 nan 8.250 nan 0.000 0.466 42 P HA -0.210 nan 4.420 nan 0.000 0.220 42 P C 0.110 177.353 177.300 -0.095 0.000 1.144 42 P CA 1.352 64.389 63.100 -0.106 0.000 0.800 42 P CB 0.118 31.765 31.700 -0.087 0.000 0.772 43 D N -1.867 118.547 120.400 0.024 0.000 2.358 43 D HA 0.129 4.769 4.640 -0.000 0.000 0.224 43 D C 0.225 176.588 176.300 0.105 0.000 1.123 43 D CA -0.271 53.754 54.000 0.042 0.000 0.833 43 D CB 0.044 40.859 40.800 0.026 0.000 0.946 43 D HN -0.001 nan 8.370 nan 0.000 0.505 44 A N 2.376 125.322 122.820 0.210 0.000 2.354 44 A HA 0.456 4.776 4.320 -0.000 0.000 0.269 44 A C -2.135 175.537 177.584 0.145 0.000 1.109 44 A CA -1.187 50.960 52.037 0.183 0.000 0.800 44 A CB 0.365 19.494 19.000 0.216 0.000 1.045 44 A HN 0.089 nan 8.150 nan 0.000 0.489 45 P HA 0.454 nan 4.420 nan 0.000 0.271 45 P C 0.388 177.588 177.300 -0.166 0.000 1.218 45 P CA 1.075 64.143 63.100 -0.053 0.000 0.780 45 P CB 0.899 32.552 31.700 -0.077 0.000 0.901 46 G N 0.932 109.653 108.800 -0.131 0.000 2.541 46 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 46 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 46 G C -1.130 173.683 174.900 -0.144 0.000 1.286 46 G CA -0.772 44.211 45.100 -0.196 0.000 0.894 46 G HN 0.692 nan 8.290 nan 0.000 0.575 47 E N 0.449 120.558 120.200 -0.151 0.000 2.180 47 E HA 0.216 4.566 4.350 -0.000 0.000 0.283 47 E C 0.002 176.543 176.600 -0.099 0.000 1.061 47 E CA -0.505 55.854 56.400 -0.068 0.000 0.861 47 E CB 0.089 29.746 29.700 -0.072 0.000 1.056 47 E HN 0.465 nan 8.360 nan 0.000 0.407 48 H N 5.582 124.643 119.070 -0.014 0.000 2.819 48 H HA 0.167 4.723 4.556 0.000 0.000 0.303 48 H C 0.327 175.683 175.328 0.047 0.000 1.058 48 H CA 0.179 56.243 56.048 0.027 0.000 1.471 48 H CB 0.227 30.014 29.762 0.042 0.000 1.480 48 H HN 0.465 nan 8.280 nan 0.000 0.517 49 I N 0.902 121.549 120.570 0.129 0.000 2.892 49 I HA 0.407 4.577 4.170 -0.000 0.000 0.306 49 I C -1.191 175.009 176.117 0.139 0.000 1.078 49 I CA -1.416 59.974 61.300 0.150 0.000 1.032 49 I CB 2.251 40.402 38.000 0.251 0.000 1.229 49 I HN 0.204 nan 8.210 nan 0.000 0.435 50 L N 5.114 126.393 121.223 0.092 0.000 2.313 50 L HA 0.638 4.978 4.340 -0.000 0.000 0.283 50 L C -1.389 175.520 176.870 0.064 0.000 1.013 50 L CA -0.376 54.450 54.840 -0.023 0.000 0.816 50 L CB 1.438 43.441 42.059 -0.094 0.000 1.236 50 L HN 0.619 nan 8.230 nan 0.000 0.419 51 L N 6.552 127.814 121.223 0.064 0.000 2.322 51 L HA 0.636 4.976 4.340 -0.000 0.000 0.281 51 L C -0.824 176.000 176.870 -0.077 0.000 1.014 51 L CA -0.855 54.069 54.840 0.140 0.000 0.815 51 L CB 1.695 43.950 42.059 0.328 0.000 1.247 51 L HN 0.529 nan 8.230 nan 0.000 0.421 52 L N 0.801 121.834 121.223 -0.317 0.000 2.376 52 L HA 1.077 5.417 4.340 -0.000 0.000 0.258 52 L C -0.436 175.810 176.870 -1.040 0.000 1.013 52 L CA -0.538 53.880 54.840 -0.703 0.000 0.822 52 L CB 1.181 43.025 42.059 -0.360 0.000 1.388 52 L HN 0.646 nan 8.230 nan 0.000 0.413 53 G N 0.489 108.430 108.800 -1.433 0.000 2.489 53 G HA2 0.478 4.438 3.960 -0.000 0.000 0.291 53 G HA3 0.478 4.438 3.960 -0.000 0.000 0.291 53 G C -2.077 172.372 174.900 -0.753 0.000 1.487 53 G CA -0.613 43.899 45.100 -0.979 0.000 0.795 53 G HN 0.706 nan 8.290 nan 0.000 0.513 54 Q N -0.878 118.760 119.800 -0.269 0.000 2.387 54 Q HA 0.684 5.024 4.340 -0.000 0.000 0.273 54 Q C -0.929 175.014 176.000 -0.094 0.000 1.089 54 Q CA -1.022 54.662 55.803 -0.199 0.000 0.824 54 Q CB 3.224 31.772 28.738 -0.317 0.000 1.367 54 Q HN 0.390 nan 8.270 nan 0.000 0.443 55 V N 2.013 121.846 119.914 -0.136 0.000 2.459 55 V HA 0.431 4.551 4.120 -0.000 0.000 0.295 55 V C -1.228 174.727 176.094 -0.233 0.000 1.029 55 V CA -0.698 61.580 62.300 -0.037 0.000 0.874 55 V CB 0.649 32.523 31.823 0.085 0.000 0.985 55 V HN 0.614 nan 8.190 nan 0.000 0.438 56 Y N 2.112 122.432 120.300 0.033 0.000 2.429 56 Y HA 0.545 5.094 4.550 -0.000 0.000 0.342 56 Y C 0.359 176.273 175.900 0.022 0.000 1.004 56 Y CA -1.110 57.000 58.100 0.018 0.000 1.075 56 Y CB 1.559 40.012 38.460 -0.012 0.000 1.214 56 Y HN 0.841 nan 8.280 nan 0.000 0.455 57 D N -0.273 120.234 120.400 0.178 0.000 2.511 57 D HA 0.268 4.908 4.640 -0.000 0.000 0.276 57 D C 1.400 177.745 176.300 0.074 0.000 1.220 57 D CA -0.456 53.609 54.000 0.108 0.000 1.077 57 D CB 0.258 41.112 40.800 0.090 0.000 1.126 57 D HN 0.631 nan 8.370 nan 0.000 0.583 58 G N -1.365 107.460 108.800 0.041 0.000 2.598 58 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 58 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 58 G C 0.817 175.694 174.900 -0.039 0.000 1.131 58 G CA 0.080 45.184 45.100 0.007 0.000 0.785 58 G HN 0.423 nan 8.290 nan 0.000 0.539 59 N N 0.348 119.006 118.700 -0.071 0.000 2.230 59 N HA 0.114 4.854 4.740 -0.000 0.000 0.202 59 N C 1.580 176.819 175.510 -0.451 0.000 1.119 59 N CA 0.725 53.648 53.050 -0.211 0.000 0.851 59 N CB 0.643 39.051 38.487 -0.133 0.000 0.990 59 N HN 0.334 nan 8.380 nan 0.000 0.497 60 G N 0.795 109.458 108.800 -0.229 0.000 2.143 60 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 60 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 60 G C -0.335 174.572 174.900 0.012 0.000 0.991 60 G CA 0.120 45.128 45.100 -0.153 0.000 0.689 60 G HN 0.547 nan 8.290 nan 0.000 0.522 61 H N -0.961 118.219 119.070 0.184 0.000 2.472 61 H HA 0.602 5.158 4.556 -0.000 0.000 0.335 61 H C 0.869 176.250 175.328 0.088 0.000 1.136 61 H CA -1.114 55.019 56.048 0.142 0.000 1.264 61 H CB 1.224 31.026 29.762 0.068 0.000 1.486 61 H HN 0.157 nan 8.280 nan 0.000 0.517 62 L N 2.582 123.863 121.223 0.096 0.000 2.453 62 L HA 0.031 4.371 4.340 -0.000 0.000 0.272 62 L C -0.334 176.460 176.870 -0.125 0.000 1.182 62 L CA -0.305 54.436 54.840 -0.165 0.000 0.858 62 L CB 0.462 42.396 42.059 -0.209 0.000 1.120 62 L HN 0.370 nan 8.230 nan 0.000 0.474 63 V N 5.380 125.206 119.914 -0.147 0.000 2.334 63 V HA 0.205 4.325 4.120 -0.000 0.000 0.267 63 V C 0.854 176.863 176.094 -0.142 0.000 1.040 63 V CA -0.281 61.960 62.300 -0.097 0.000 0.866 63 V CB 0.776 32.583 31.823 -0.026 0.000 1.019 63 V HN 0.706 nan 8.190 nan 0.000 0.468 64 R N 2.619 122.950 120.500 -0.282 0.000 2.515 64 R HA 0.187 4.527 4.340 -0.000 0.000 0.294 64 R C -0.181 175.996 176.300 -0.204 0.000 1.021 64 R CA 0.106 55.961 56.100 -0.408 0.000 1.081 64 R CB 0.134 29.828 30.300 -1.010 0.000 1.263 64 R HN 0.894 nan 8.270 nan 0.000 0.557 65 D N -1.493 118.912 120.400 0.009 0.000 2.651 65 D HA -0.037 4.603 4.640 -0.000 0.000 0.280 65 D C 0.027 176.414 176.300 0.144 0.000 1.496 65 D CA -0.412 53.684 54.000 0.161 0.000 0.792 65 D CB 0.033 40.897 40.800 0.108 0.000 1.144 65 D HN -0.027 nan 8.370 nan 0.000 0.470 66 S N -0.159 115.668 115.700 0.212 0.000 2.617 66 S HA 0.603 5.073 4.470 -0.000 0.000 0.269 66 S C -0.400 174.453 174.600 0.422 0.000 1.292 66 S CA -0.779 57.561 58.200 0.233 0.000 1.010 66 S CB 0.986 64.276 63.200 0.151 0.000 0.944 66 S HN 0.239 nan 8.310 nan 0.000 0.536 67 F N 1.949 122.024 119.950 0.207 0.000 2.536 67 F HA 0.693 5.220 4.527 -0.000 0.000 0.322 67 F C -1.946 173.976 175.800 0.203 0.000 1.144 67 F CA -1.246 56.892 58.000 0.230 0.000 0.924 67 F CB 1.038 40.150 39.000 0.185 0.000 1.181 67 F HN 0.542 nan 8.300 nan 0.000 0.438 68 L N 5.158 125.979 121.223 -0.669 0.000 2.346 68 L HA 0.566 4.906 4.340 -0.000 0.000 0.274 68 L C -0.729 175.671 176.870 -0.783 0.000 1.007 68 L CA -0.497 53.983 54.840 -0.600 0.000 0.818 68 L CB 2.102 43.787 42.059 -0.624 0.000 1.284 68 L HN 0.536 nan 8.230 nan 0.000 0.424 69 E N 1.619 121.564 120.200 -0.424 0.000 2.210 69 E HA 0.644 4.994 4.350 -0.000 0.000 0.266 69 E C -1.245 175.231 176.600 -0.206 0.000 0.883 69 E CA -0.780 55.413 56.400 -0.346 0.000 0.761 69 E CB 2.899 32.619 29.700 0.033 0.000 1.156 69 E HN 0.420 nan 8.360 nan 0.000 0.412 70 V N 0.057 119.769 119.914 -0.336 0.000 2.715 70 V HA 0.639 4.759 4.120 -0.000 0.000 0.310 70 V C -0.955 175.238 176.094 0.165 0.000 1.054 70 V CA -0.824 61.418 62.300 -0.097 0.000 0.928 70 V CB 2.049 33.771 31.823 -0.168 0.000 1.007 70 V HN 0.811 nan 8.190 nan 0.000 0.437 71 W N 5.777 127.133 121.300 0.093 0.000 2.756 71 W HA 0.641 5.302 4.660 0.000 0.000 0.333 71 W C -1.339 175.330 176.519 0.249 0.000 1.025 71 W CA -0.493 57.002 57.345 0.249 0.000 1.246 71 W CB 2.002 31.633 29.460 0.285 0.000 1.358 71 W HN 1.004 nan 8.180 nan 0.000 0.444 72 Q N 3.841 123.556 119.800 -0.141 0.000 2.456 72 Q HA 0.790 5.130 4.340 -0.000 0.000 0.284 72 Q C -1.245 174.456 176.000 -0.498 0.000 1.061 72 Q CA -0.945 54.719 55.803 -0.233 0.000 0.799 72 Q CB 2.165 30.844 28.738 -0.099 0.000 1.445 72 Q HN 0.345 nan 8.270 nan 0.000 0.411 73 A N 1.289 123.613 122.820 -0.828 0.000 2.272 73 A HA 0.465 4.785 4.320 -0.000 0.000 0.275 73 A C -0.320 176.978 177.584 -0.478 0.000 1.096 73 A CA 0.002 51.457 52.037 -0.970 0.000 0.822 73 A CB 0.063 18.404 19.000 -1.099 0.000 1.088 73 A HN 0.903 nan 8.150 nan 0.000 0.495 74 D N -0.305 119.823 120.400 -0.452 0.000 2.425 74 D HA 0.412 5.052 4.640 -0.000 0.000 0.274 74 D C 1.137 177.104 176.300 -0.555 0.000 1.242 74 D CA 0.189 53.772 54.000 -0.694 0.000 1.060 74 D CB -0.006 40.461 40.800 -0.556 0.000 1.112 74 D HN 0.444 nan 8.370 nan 0.000 0.561 75 A N -0.612 121.883 122.820 -0.543 0.000 2.019 75 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 75 A C 1.697 179.119 177.584 -0.271 0.000 1.164 75 A CA 1.166 52.979 52.037 -0.374 0.000 0.644 75 A CB -0.734 18.069 19.000 -0.329 0.000 0.805 75 A HN 0.516 nan 8.150 nan 0.000 0.449 76 N N -0.938 117.612 118.700 -0.250 0.000 2.422 76 N HA 0.113 4.853 4.740 -0.000 0.000 0.181 76 N C 1.079 176.479 175.510 -0.184 0.000 1.080 76 N CA 1.069 54.011 53.050 -0.180 0.000 0.893 76 N CB 0.272 38.676 38.487 -0.139 0.000 0.973 76 N HN 0.649 nan 8.380 nan 0.000 0.456 77 G N 0.953 109.601 108.800 -0.255 0.000 2.142 77 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.225 77 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.225 77 G C -0.380 174.347 174.900 -0.289 0.000 1.015 77 G CA -0.291 44.642 45.100 -0.279 0.000 0.716 77 G HN 0.354 nan 8.290 nan 0.000 0.508 78 E N -0.664 119.367 120.200 -0.282 0.000 2.183 78 E HA 0.508 4.858 4.350 -0.000 0.000 0.271 78 E C -0.773 175.669 176.600 -0.264 0.000 0.919 78 E CA -0.922 55.365 56.400 -0.188 0.000 0.781 78 E CB 1.240 30.893 29.700 -0.079 0.000 1.140 78 E HN 0.298 nan 8.360 nan 0.000 0.402 79 Y N 2.046 122.300 120.300 -0.076 0.000 2.404 79 Y HA 0.050 4.600 4.550 0.000 0.000 0.344 79 Y C 0.355 176.258 175.900 0.004 0.000 0.995 79 Y CA -0.470 57.546 58.100 -0.140 0.000 1.201 79 Y CB 0.831 39.245 38.460 -0.076 0.000 1.151 79 Y HN 0.207 nan 8.280 nan 0.000 0.517 80 Q N 4.324 124.208 119.800 0.139 0.000 2.503 80 Q HA 0.037 4.377 4.340 -0.000 0.000 0.227 80 Q C 0.423 176.615 176.000 0.320 0.000 1.109 80 Q CA -0.211 55.707 55.803 0.192 0.000 0.922 80 Q CB 0.639 29.472 28.738 0.158 0.000 1.249 80 Q HN 0.830 nan 8.270 nan 0.000 0.530 81 D N 0.673 121.308 120.400 0.392 0.000 2.183 81 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 81 D C 0.322 176.789 176.300 0.280 0.000 0.969 81 D CA 0.316 54.578 54.000 0.437 0.000 0.842 81 D CB 0.129 41.119 40.800 0.316 0.000 0.957 81 D HN 0.292 nan 8.370 nan 0.000 0.484 82 A N 0.596 123.537 122.820 0.201 0.000 2.785 82 A HA 0.132 4.452 4.320 -0.000 0.000 0.294 82 A C -0.721 176.957 177.584 0.156 0.000 1.597 82 A CA -0.428 51.699 52.037 0.151 0.000 1.283 82 A CB -1.397 17.663 19.000 0.101 0.000 1.088 82 A HN 0.288 nan 8.150 nan 0.000 0.568 83 Y N 3.296 123.650 120.300 0.090 0.000 2.465 83 Y HA 0.294 4.844 4.550 0.000 0.000 0.331 83 Y C 0.276 176.217 175.900 0.068 0.000 1.102 83 Y CA 0.848 59.003 58.100 0.092 0.000 1.358 83 Y CB 0.343 38.863 38.460 0.100 0.000 1.213 83 Y HN 0.712 nan 8.280 nan 0.000 0.525 84 N N 5.419 123.960 118.700 -0.266 0.000 2.452 84 N HA 0.124 4.864 4.740 -0.000 0.000 0.277 84 N C -0.470 174.888 175.510 -0.254 0.000 1.078 84 N CA -0.502 52.475 53.050 -0.121 0.000 0.947 84 N CB 1.238 39.701 38.487 -0.042 0.000 1.655 84 N HN 0.823 nan 8.380 nan 0.000 0.490 85 L N 1.841 122.996 121.223 -0.114 0.000 2.551 85 L HA 0.084 4.424 4.340 -0.000 0.000 0.228 85 L C 1.552 178.393 176.870 -0.049 0.000 1.153 85 L CA 0.758 55.549 54.840 -0.082 0.000 0.851 85 L CB 0.096 42.175 42.059 0.034 0.000 0.959 85 L HN 0.598 nan 8.230 nan 0.000 0.451 86 E N -0.415 119.761 120.200 -0.040 0.000 2.299 86 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 86 E C 0.299 176.887 176.600 -0.020 0.000 0.998 86 E CA -0.142 56.248 56.400 -0.016 0.000 0.851 86 E CB 0.300 29.999 29.700 -0.002 0.000 0.795 86 E HN 0.431 nan 8.360 nan 0.000 0.492 87 N N 0.403 119.072 118.700 -0.050 0.000 2.441 87 N HA -0.019 4.721 4.740 -0.000 0.000 0.251 87 N C 0.483 175.988 175.510 -0.008 0.000 1.242 87 N CA 0.270 53.299 53.050 -0.034 0.000 0.898 87 N CB 1.120 39.564 38.487 -0.072 0.000 1.100 87 N HN 0.042 nan 8.380 nan 0.000 0.443 88 A N 1.536 124.383 122.820 0.045 0.000 1.969 88 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 88 A C 0.372 178.056 177.584 0.166 0.000 1.169 88 A CA 1.082 53.175 52.037 0.093 0.000 0.635 88 A CB -0.160 18.899 19.000 0.099 0.000 0.810 88 A HN 0.581 nan 8.150 nan 0.000 0.445 89 F N -0.276 119.656 119.950 -0.030 0.000 2.581 89 F HA 0.515 5.042 4.527 0.000 0.000 0.311 89 F C -1.467 174.300 175.800 -0.054 0.000 1.113 89 F CA -1.343 56.632 58.000 -0.041 0.000 0.935 89 F CB 1.486 40.450 39.000 -0.059 0.000 1.232 89 F HN -0.052 nan 8.300 nan 0.000 0.445 90 N N 3.268 121.385 118.700 -0.971 0.000 2.314 90 N HA 0.197 4.937 4.740 -0.000 0.000 0.294 90 N C -0.130 174.828 175.510 -0.919 0.000 1.029 90 N CA -0.340 52.310 53.050 -0.665 0.000 0.845 90 N CB 2.214 40.395 38.487 -0.510 0.000 1.321 90 N HN 0.577 nan 8.380 nan 0.000 0.481 91 S N 0.824 116.316 115.700 -0.347 0.000 2.515 91 S HA 0.050 4.520 4.470 -0.000 0.000 0.231 91 S C 0.207 174.905 174.600 0.164 0.000 0.987 91 S CA 0.523 58.602 58.200 -0.202 0.000 0.936 91 S CB -0.102 62.910 63.200 -0.313 0.000 0.766 91 S HN 0.492 nan 8.310 nan 0.000 0.528 92 F N 0.683 120.809 119.950 0.293 0.000 2.492 92 F HA 0.691 5.218 4.527 -0.000 0.000 0.327 92 F C 0.281 176.245 175.800 0.274 0.000 1.079 92 F CA -0.498 57.763 58.000 0.435 0.000 0.967 92 F CB 1.500 40.797 39.000 0.495 0.000 1.169 92 F HN -0.015 nan 8.300 nan 0.000 0.472 93 G N 4.227 112.662 108.800 -0.608 0.000 2.646 93 G HA2 0.596 4.556 3.960 -0.000 0.000 0.291 93 G HA3 0.596 4.556 3.960 -0.000 0.000 0.291 93 G C -2.057 172.411 174.900 -0.718 0.000 1.445 93 G CA -1.126 43.704 45.100 -0.450 0.000 0.814 93 G HN 0.642 nan 8.290 nan 0.000 0.495 94 R N -0.304 119.938 120.500 -0.431 0.000 2.744 94 R HA 0.838 5.178 4.340 -0.000 0.000 0.279 94 R C -1.104 174.852 176.300 -0.574 0.000 0.977 94 R CA -0.784 55.078 56.100 -0.396 0.000 0.906 94 R CB 2.362 32.692 30.300 0.050 0.000 1.197 94 R HN 0.606 nan 8.270 nan 0.000 0.463 95 T N -0.432 113.771 114.554 -0.585 0.000 2.787 95 T HA 0.818 5.168 4.350 -0.000 0.000 0.297 95 T C -1.791 172.799 174.700 -0.183 0.000 1.221 95 T CA -0.340 61.368 62.100 -0.653 0.000 1.006 95 T CB 1.993 70.561 68.868 -0.500 0.000 1.328 95 T HN 0.771 nan 8.240 nan 0.000 0.509 96 A N 0.912 123.782 122.820 0.084 0.000 2.601 96 A HA 0.758 5.078 4.320 -0.000 0.000 0.291 96 A C -0.577 177.178 177.584 0.285 0.000 1.075 96 A CA -0.411 51.789 52.037 0.271 0.000 0.671 96 A CB 1.128 20.380 19.000 0.419 0.000 1.277 96 A HN 1.170 nan 8.150 nan 0.000 0.417 97 T N -0.277 114.449 114.554 0.287 0.000 2.779 97 T HA 0.715 5.065 4.350 -0.000 0.000 0.280 97 T C 0.142 174.955 174.700 0.187 0.000 0.987 97 T CA 0.191 62.423 62.100 0.220 0.000 0.966 97 T CB 0.928 69.904 68.868 0.181 0.000 0.933 97 T HN 1.488 nan 8.240 nan 0.000 0.442 98 T N 0.051 114.682 114.554 0.128 0.000 2.905 98 T HA 0.555 4.905 4.350 -0.000 0.000 0.283 98 T C 0.488 175.253 174.700 0.108 0.000 1.031 98 T CA -0.991 61.210 62.100 0.170 0.000 1.002 98 T CB 0.831 69.785 68.868 0.143 0.000 1.200 98 T HN 0.351 nan 8.240 nan 0.000 0.560 99 F N 0.519 120.536 119.950 0.112 0.000 2.502 99 F HA 0.057 4.584 4.527 -0.000 0.000 0.298 99 F C 2.047 177.885 175.800 0.062 0.000 1.111 99 F CA 0.716 58.764 58.000 0.081 0.000 1.445 99 F CB -0.046 39.001 39.000 0.079 0.000 1.081 99 F HN 0.544 nan 8.300 nan 0.000 0.558 100 D N -0.213 120.319 120.400 0.220 0.000 2.201 100 D HA 0.123 4.763 4.640 -0.000 0.000 0.209 100 D C 0.852 177.211 176.300 0.098 0.000 0.961 100 D CA 0.805 54.890 54.000 0.141 0.000 0.861 100 D CB 0.020 40.893 40.800 0.122 0.000 0.997 100 D HN 0.083 nan 8.370 nan 0.000 0.486 101 A N 0.490 123.367 122.820 0.094 0.000 2.483 101 A HA 0.545 4.865 4.320 -0.000 0.000 0.308 101 A C 1.010 178.625 177.584 0.052 0.000 1.291 101 A CA -0.411 51.669 52.037 0.072 0.000 0.774 101 A CB 1.070 20.128 19.000 0.097 0.000 1.134 101 A HN 0.082 nan 8.150 nan 0.000 0.471 102 G N 0.688 109.490 108.800 0.003 0.000 2.776 102 G HA2 0.124 4.084 3.960 -0.000 0.000 0.209 102 G HA3 0.124 4.084 3.960 -0.000 0.000 0.209 102 G C 0.395 175.269 174.900 -0.044 0.000 1.145 102 G CA 0.497 45.570 45.100 -0.045 0.000 0.791 102 G HN 0.668 nan 8.290 nan 0.000 0.530 103 E N 0.859 121.045 120.200 -0.023 0.000 2.191 103 E HA 0.323 4.673 4.350 -0.000 0.000 0.263 103 E C -0.055 176.544 176.600 -0.001 0.000 0.881 103 E CA -1.311 55.035 56.400 -0.090 0.000 0.757 103 E CB 0.928 30.553 29.700 -0.126 0.000 1.147 103 E HN 0.326 nan 8.360 nan 0.000 0.414 104 W N 3.530 124.830 121.300 0.000 0.000 2.237 104 W HA 0.471 5.131 4.660 0.000 0.000 0.335 104 W C -0.676 175.828 176.519 -0.025 0.000 1.230 104 W CA -0.613 56.727 57.345 -0.007 0.000 1.253 104 W CB 0.394 29.840 29.460 -0.023 0.000 1.129 104 W HN 0.449 nan 8.180 nan 0.000 0.590 105 T N 0.286 115.008 114.554 0.279 0.000 2.916 105 T HA 0.734 5.084 4.350 -0.000 0.000 0.292 105 T C -1.474 173.323 174.700 0.162 0.000 1.055 105 T CA -0.940 61.234 62.100 0.122 0.000 1.009 105 T CB 2.294 71.179 68.868 0.029 0.000 1.118 105 T HN 0.477 nan 8.240 nan 0.000 0.497 106 L N 1.596 122.854 121.223 0.057 0.000 2.562 106 L HA 0.411 4.751 4.340 -0.000 0.000 0.266 106 L C -1.367 175.463 176.870 -0.067 0.000 0.949 106 L CA -0.402 54.463 54.840 0.042 0.000 0.879 106 L CB 1.863 44.021 42.059 0.166 0.000 1.278 106 L HN 0.850 nan 8.230 nan 0.000 0.404 107 H N 3.312 122.422 119.070 0.067 0.000 2.541 107 H HA 0.620 5.176 4.556 -0.000 0.000 0.316 107 H C -0.489 174.909 175.328 0.116 0.000 1.043 107 H CA -0.172 55.939 56.048 0.104 0.000 1.232 107 H CB 1.887 31.709 29.762 0.100 0.000 1.406 107 H HN 0.638 nan 8.280 nan 0.000 0.469 108 T N 1.676 116.360 114.554 0.217 0.000 2.637 108 T HA 0.419 4.769 4.350 -0.000 0.000 0.303 108 T C -1.031 173.713 174.700 0.075 0.000 1.288 108 T CA -0.488 61.737 62.100 0.209 0.000 1.040 108 T CB 1.048 70.041 68.868 0.208 0.000 1.644 108 T HN 0.357 nan 8.240 nan 0.000 0.480 109 V N 0.148 120.055 119.914 -0.013 0.000 2.919 109 V HA 0.723 4.843 4.120 -0.000 0.000 0.316 109 V C -0.130 175.833 176.094 -0.218 0.000 1.077 109 V CA -1.079 61.062 62.300 -0.265 0.000 0.977 109 V CB 1.494 32.996 31.823 -0.535 0.000 1.039 109 V HN 0.933 nan 8.190 nan 0.000 0.441 110 K N 3.867 124.106 120.400 -0.268 0.000 2.383 110 K HA 0.332 4.652 4.320 -0.000 0.000 0.286 110 K C -2.252 174.139 176.600 -0.348 0.000 1.051 110 K CA -1.515 54.557 56.287 -0.358 0.000 0.974 110 K CB 0.712 32.938 32.500 -0.456 0.000 0.968 110 K HN 0.684 nan 8.250 nan 0.000 0.475 111 P HA 0.023 nan 4.420 nan 0.000 0.272 111 P C -0.128 177.002 177.300 -0.283 0.000 1.223 111 P CA -0.279 62.639 63.100 -0.304 0.000 0.784 111 P CB 0.877 32.418 31.700 -0.266 0.000 0.923 112 G N 1.029 109.651 108.800 -0.297 0.000 2.547 112 G HA2 0.383 4.343 3.960 -0.000 0.000 0.291 112 G HA3 0.383 4.343 3.960 -0.000 0.000 0.291 112 G C -0.482 174.309 174.900 -0.182 0.000 1.211 112 G CA -0.640 44.325 45.100 -0.224 0.000 0.950 112 G HN 0.363 nan 8.290 nan 0.000 0.504 113 V N 0.120 119.966 119.914 -0.113 0.000 2.614 113 V HA 0.355 4.475 4.120 -0.000 0.000 0.291 113 V C 0.541 176.602 176.094 -0.055 0.000 1.049 113 V CA -0.250 62.020 62.300 -0.050 0.000 1.038 113 V CB 0.880 32.693 31.823 -0.017 0.000 0.980 113 V HN 0.670 nan 8.190 nan 0.000 0.481 114 V N 2.250 122.163 119.914 -0.003 0.000 2.680 114 V HA 0.680 4.800 4.120 -0.000 0.000 0.309 114 V C -0.359 175.780 176.094 0.075 0.000 1.052 114 V CA -1.151 61.166 62.300 0.028 0.000 0.908 114 V CB 1.961 33.820 31.823 0.060 0.000 1.001 114 V HN 0.702 nan 8.190 nan 0.000 0.431 115 N N 3.524 122.259 118.700 0.057 0.000 2.524 115 N HA 0.339 5.079 4.740 -0.000 0.000 0.283 115 N C 0.024 175.565 175.510 0.052 0.000 1.142 115 N CA -0.305 52.773 53.050 0.047 0.000 0.984 115 N CB 0.923 39.428 38.487 0.029 0.000 1.155 115 N HN 1.031 nan 8.380 nan 0.000 0.467 116 N N 0.069 118.787 118.700 0.030 0.000 2.328 116 N HA 0.167 4.907 4.740 -0.000 0.000 0.277 116 N C 0.793 176.307 175.510 0.007 0.000 1.286 116 N CA -0.251 52.805 53.050 0.011 0.000 0.949 116 N CB -0.213 38.265 38.487 -0.015 0.000 1.136 116 N HN 0.404 nan 8.380 nan 0.000 0.550 117 A N -0.852 121.965 122.820 -0.006 0.000 1.978 117 A HA 0.017 4.337 4.320 -0.000 0.000 0.220 117 A C 1.995 179.580 177.584 0.000 0.000 1.170 117 A CA 2.126 54.161 52.037 -0.003 0.000 0.636 117 A CB -1.340 17.653 19.000 -0.011 0.000 0.810 117 A HN 0.878 nan 8.150 nan 0.000 0.448 118 A N -2.081 120.738 122.820 -0.002 0.000 2.251 118 A HA 0.425 4.745 4.320 -0.000 0.000 0.209 118 A C 1.733 179.319 177.584 0.003 0.000 1.187 118 A CA 1.138 53.175 52.037 -0.000 0.000 0.823 118 A CB -0.803 18.195 19.000 -0.003 0.000 0.846 118 A HN 1.884 nan 8.150 nan 0.000 0.486 119 G N -1.432 107.372 108.800 0.006 0.000 2.141 119 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.242 119 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.242 119 G C 0.072 174.977 174.900 0.008 0.000 0.982 119 G CA 0.120 45.225 45.100 0.009 0.000 0.662 119 G HN 0.809 nan 8.290 nan 0.000 0.527 120 V N 2.690 122.608 119.914 0.007 0.000 2.406 120 V HA 0.437 4.557 4.120 -0.000 0.000 0.272 120 V C -1.286 174.816 176.094 0.014 0.000 1.043 120 V CA -1.591 60.712 62.300 0.006 0.000 0.915 120 V CB 1.459 33.282 31.823 0.000 0.000 0.988 120 V HN 0.236 nan 8.190 nan 0.000 0.466 121 P HA 0.126 nan 4.420 nan 0.000 0.267 121 P C -0.567 176.759 177.300 0.044 0.000 1.209 121 P CA 0.146 63.264 63.100 0.030 0.000 0.763 121 P CB 0.586 32.298 31.700 0.021 0.000 0.816 122 M N 2.455 122.100 119.600 0.074 0.000 2.314 122 M HA 0.454 4.934 4.480 -0.000 0.000 0.342 122 M C 0.860 177.265 176.300 0.175 0.000 1.171 122 M CA -0.735 54.629 55.300 0.107 0.000 1.098 122 M CB 1.514 34.173 32.600 0.100 0.000 1.559 122 M HN 0.318 nan 8.290 nan 0.000 0.459 123 A N 3.088 126.052 122.820 0.239 0.000 2.406 123 A HA 0.404 4.724 4.320 -0.000 0.000 0.243 123 A C -2.402 175.396 177.584 0.358 0.000 1.082 123 A CA -1.118 51.091 52.037 0.285 0.000 0.786 123 A CB -0.793 18.409 19.000 0.337 0.000 1.029 123 A HN 0.459 nan 8.150 nan 0.000 0.495 124 P HA 0.128 nan 4.420 nan 0.000 0.261 124 P C -0.592 176.848 177.300 0.233 0.000 1.183 124 P CA 0.984 64.195 63.100 0.185 0.000 0.761 124 P CB 0.217 31.978 31.700 0.101 0.000 0.785 125 H N 2.146 121.153 119.070 -0.106 0.000 3.008 125 H HA 0.590 5.146 4.556 -0.000 0.000 0.354 125 H C -1.425 173.756 175.328 -0.246 0.000 1.252 125 H CA -1.148 54.651 56.048 -0.416 0.000 1.117 125 H CB 0.989 30.255 29.762 -0.827 0.000 1.857 125 H HN 0.161 nan 8.280 nan 0.000 0.547 126 I N 2.214 122.623 120.570 -0.268 0.000 2.447 126 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 126 I C -0.483 175.616 176.117 -0.030 0.000 1.023 126 I CA -0.742 60.464 61.300 -0.157 0.000 1.083 126 I CB 1.612 39.517 38.000 -0.157 0.000 1.245 126 I HN 0.398 nan 8.210 nan 0.000 0.434 127 N N 7.858 126.637 118.700 0.131 0.000 2.430 127 N HA 0.432 5.172 4.740 -0.000 0.000 0.265 127 N C -0.698 174.952 175.510 0.233 0.000 1.100 127 N CA 0.070 53.273 53.050 0.256 0.000 0.961 127 N CB 1.704 40.415 38.487 0.373 0.000 1.075 127 N HN 0.437 nan 8.380 nan 0.000 0.478 128 I N 0.996 121.703 120.570 0.228 0.000 2.433 128 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 128 I C 0.014 176.261 176.117 0.217 0.000 1.001 128 I CA -0.525 60.867 61.300 0.152 0.000 1.119 128 I CB 1.745 39.800 38.000 0.091 0.000 1.289 128 I HN 0.216 nan 8.210 nan 0.000 0.438 129 S N 6.102 121.879 115.700 0.129 0.000 2.498 129 S HA 0.512 4.982 4.470 -0.000 0.000 0.317 129 S C -0.767 173.732 174.600 -0.168 0.000 1.090 129 S CA -0.434 57.772 58.200 0.010 0.000 1.089 129 S CB 1.326 64.610 63.200 0.140 0.000 0.997 129 S HN 0.353 nan 8.310 nan 0.000 0.470 130 L N 5.098 126.128 121.223 -0.323 0.000 2.272 130 L HA 0.715 5.055 4.340 -0.000 0.000 0.289 130 L C -1.697 174.925 176.870 -0.413 0.000 1.032 130 L CA -0.080 54.610 54.840 -0.249 0.000 0.810 130 L CB -0.006 41.971 42.059 -0.136 0.000 1.205 130 L HN 0.481 nan 8.230 nan 0.000 0.422 131 F N 4.287 124.250 119.950 0.021 0.000 2.563 131 F HA 0.930 5.456 4.527 -0.000 0.000 0.316 131 F C 0.290 176.141 175.800 0.085 0.000 1.076 131 F CA -0.142 57.909 58.000 0.086 0.000 0.921 131 F CB 1.975 41.112 39.000 0.229 0.000 1.209 131 F HN 0.722 nan 8.300 nan 0.000 0.462 132 A N 1.532 124.480 122.820 0.214 0.000 2.490 132 A HA 0.611 4.931 4.320 -0.000 0.000 0.292 132 A C -1.286 176.321 177.584 0.039 0.000 1.047 132 A CA -1.296 50.803 52.037 0.102 0.000 0.632 132 A CB 1.124 20.164 19.000 0.067 0.000 1.323 132 A HN 0.842 nan 8.150 nan 0.000 0.448 133 R N 0.189 120.684 120.500 -0.008 0.000 2.590 133 R HA 0.505 4.845 4.340 -0.000 0.000 0.274 133 R C 0.931 177.221 176.300 -0.018 0.000 1.061 133 R CA 0.555 56.636 56.100 -0.032 0.000 1.081 133 R CB 0.331 30.590 30.300 -0.068 0.000 0.984 133 R HN 2.548 nan 8.270 nan 0.000 0.448 134 G N 2.191 110.978 108.800 -0.021 0.000 2.217 134 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 134 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 134 G C 0.101 174.981 174.900 -0.033 0.000 0.990 134 G CA 0.113 45.201 45.100 -0.021 0.000 0.627 134 G HN 0.591 nan 8.290 nan 0.000 0.522 135 I N 2.081 122.631 120.570 -0.034 0.000 2.337 135 I HA 0.255 4.425 4.170 -0.000 0.000 0.285 135 I C 1.063 177.158 176.117 -0.037 0.000 1.041 135 I CA -0.918 60.343 61.300 -0.065 0.000 1.199 135 I CB 1.061 39.008 38.000 -0.089 0.000 1.370 135 I HN -0.036 nan 8.210 nan 0.000 0.470 136 N N 5.056 123.728 118.700 -0.047 0.000 2.120 136 N HA -0.004 4.736 4.740 -0.000 0.000 0.188 136 N C 0.359 175.861 175.510 -0.012 0.000 1.024 136 N CA 1.371 54.406 53.050 -0.024 0.000 0.852 136 N CB 0.550 39.017 38.487 -0.032 0.000 1.003 136 N HN 0.512 nan 8.380 nan 0.000 0.424 137 I N 1.377 121.908 120.570 -0.065 0.000 2.582 137 I HA 0.095 4.265 4.170 -0.000 0.000 0.292 137 I C -0.304 175.684 176.117 -0.214 0.000 1.066 137 I CA -0.934 60.318 61.300 -0.079 0.000 1.053 137 I CB 1.477 39.399 38.000 -0.131 0.000 1.241 137 I HN 0.135 nan 8.210 nan 0.000 0.421 138 H N 6.637 125.492 119.070 -0.358 0.000 2.948 138 H HA 0.167 4.723 4.556 -0.000 0.000 0.351 138 H C -1.289 173.626 175.328 -0.688 0.000 1.079 138 H CA -0.226 55.413 56.048 -0.681 0.000 1.407 138 H CB 0.331 29.339 29.762 -1.256 0.000 1.373 138 H HN 0.490 nan 8.280 nan 0.000 0.605 139 L N 3.915 124.746 121.223 -0.653 0.000 2.275 139 L HA 0.204 4.544 4.340 -0.000 0.000 0.288 139 L C 0.426 177.072 176.870 -0.373 0.000 1.046 139 L CA -0.506 53.955 54.840 -0.632 0.000 0.805 139 L CB 0.725 42.185 42.059 -0.997 0.000 1.193 139 L HN 0.561 nan 8.230 nan 0.000 0.426 140 H N 1.765 120.813 119.070 -0.036 0.000 2.467 140 H HA 0.435 4.991 4.556 -0.000 0.000 0.326 140 H C -0.325 175.269 175.328 0.443 0.000 1.094 140 H CA -0.130 56.050 56.048 0.220 0.000 1.253 140 H CB 2.197 32.100 29.762 0.236 0.000 1.439 140 H HN 0.499 nan 8.280 nan 0.000 0.479 141 T N 2.321 117.226 114.554 0.585 0.000 2.812 141 T HA 0.505 4.855 4.350 -0.000 0.000 0.294 141 T C -0.848 174.155 174.700 0.506 0.000 1.159 141 T CA -0.777 61.630 62.100 0.511 0.000 1.008 141 T CB 1.858 70.951 68.868 0.376 0.000 1.289 141 T HN 0.604 nan 8.240 nan 0.000 0.514 142 R N 1.314 122.096 120.500 0.470 0.000 2.628 142 R HA 0.586 4.926 4.340 -0.000 0.000 0.288 142 R C -1.207 175.037 176.300 -0.094 0.000 0.980 142 R CA -0.766 55.456 56.100 0.202 0.000 0.891 142 R CB 2.000 32.434 30.300 0.224 0.000 1.188 142 R HN 0.526 nan 8.270 nan 0.000 0.450 143 L N 3.603 124.524 121.223 -0.503 0.000 2.275 143 L HA 0.478 4.818 4.340 -0.000 0.000 0.288 143 L C -1.400 174.925 176.870 -0.909 0.000 1.046 143 L CA -0.387 53.841 54.840 -1.020 0.000 0.805 143 L CB 0.453 41.820 42.059 -1.153 0.000 1.193 143 L HN 0.574 nan 8.230 nan 0.000 0.426 144 Y N 3.520 123.428 120.300 -0.653 0.000 2.621 144 Y HA 0.566 5.116 4.550 -0.000 0.000 0.334 144 Y C -0.657 174.817 175.900 -0.710 0.000 1.074 144 Y CA -0.418 57.367 58.100 -0.525 0.000 1.149 144 Y CB 1.790 40.155 38.460 -0.158 0.000 1.302 144 Y HN 0.363 nan 8.280 nan 0.000 0.501 145 F N 0.459 120.426 119.950 0.028 0.000 2.508 145 F HA 0.237 4.764 4.527 0.000 0.000 0.325 145 F C 0.865 176.698 175.800 0.055 0.000 1.090 145 F CA -1.100 56.847 58.000 -0.087 0.000 0.945 145 F CB 1.122 39.933 39.000 -0.315 0.000 1.156 145 F HN 0.544 nan 8.300 nan 0.000 0.463 146 D N -0.171 120.408 120.400 0.298 0.000 2.312 146 D HA -0.161 4.479 4.640 -0.000 0.000 0.211 146 D C 0.881 177.299 176.300 0.197 0.000 0.964 146 D CA 0.954 55.085 54.000 0.219 0.000 0.877 146 D CB -0.497 40.423 40.800 0.199 0.000 0.924 146 D HN 0.590 nan 8.370 nan 0.000 0.515 147 D N 0.016 120.566 120.400 0.249 0.000 2.328 147 D HA -0.061 4.579 4.640 -0.000 0.000 0.221 147 D C 0.496 176.865 176.300 0.115 0.000 1.072 147 D CA 0.112 54.213 54.000 0.169 0.000 0.850 147 D CB -0.172 40.740 40.800 0.186 0.000 0.922 147 D HN 0.103 nan 8.370 nan 0.000 0.516 148 E N 0.139 120.423 120.200 0.140 0.000 2.815 148 E HA 0.322 4.672 4.350 -0.000 0.000 0.211 148 E C 1.128 177.786 176.600 0.097 0.000 1.004 148 E CA -0.241 56.225 56.400 0.110 0.000 1.173 148 E CB 0.961 30.755 29.700 0.157 0.000 1.163 148 E HN 0.290 nan 8.360 nan 0.000 0.449 149 A N 0.659 123.526 122.820 0.079 0.000 1.948 149 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 149 A C 2.076 179.677 177.584 0.029 0.000 1.177 149 A CA 1.445 53.513 52.037 0.051 0.000 0.636 149 A CB -0.182 18.846 19.000 0.046 0.000 0.815 149 A HN 0.232 nan 8.150 nan 0.000 0.449 150 Q N -1.186 118.631 119.800 0.029 0.000 2.172 150 Q HA 0.011 4.351 4.340 -0.000 0.000 0.200 150 Q C 2.294 178.305 176.000 0.018 0.000 0.964 150 Q CA 1.140 56.954 55.803 0.018 0.000 0.855 150 Q CB -0.244 28.504 28.738 0.015 0.000 0.918 150 Q HN 0.711 nan 8.270 nan 0.000 0.444 151 A N 0.809 123.648 122.820 0.032 0.000 1.984 151 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 151 A C 1.636 179.240 177.584 0.034 0.000 1.173 151 A CA 0.676 52.737 52.037 0.041 0.000 0.673 151 A CB -0.112 18.926 19.000 0.064 0.000 0.830 151 A HN 0.235 nan 8.150 nan 0.000 0.453 152 N N 1.098 119.812 118.700 0.024 0.000 2.166 152 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 152 N C 1.756 177.209 175.510 -0.095 0.000 1.019 152 N CA 1.497 54.511 53.050 -0.060 0.000 0.856 152 N CB -0.497 37.949 38.487 -0.068 0.000 0.993 152 N HN 0.460 nan 8.380 nan 0.000 0.426 153 A N 0.844 123.636 122.820 -0.048 0.000 2.067 153 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 153 A C 1.837 179.398 177.584 -0.038 0.000 1.158 153 A CA 1.133 53.143 52.037 -0.044 0.000 0.661 153 A CB -0.084 18.902 19.000 -0.023 0.000 0.801 153 A HN 0.224 nan 8.150 nan 0.000 0.452 154 K N -1.379 119.004 120.400 -0.027 0.000 2.358 154 K HA 0.126 4.446 4.320 -0.000 0.000 0.197 154 K C 0.087 176.676 176.600 -0.019 0.000 1.025 154 K CA -0.226 56.051 56.287 -0.018 0.000 1.104 154 K CB 0.086 32.583 32.500 -0.005 0.000 0.855 154 K HN 0.403 nan 8.250 nan 0.000 0.531 155 C N 4.073 123.352 119.300 -0.034 0.000 2.627 155 C HA 0.133 4.593 4.460 -0.000 0.000 0.404 155 C C -0.778 174.185 174.990 -0.045 0.000 1.340 155 C CA -1.907 57.094 59.018 -0.029 0.000 1.758 155 C CB 0.408 28.119 27.740 -0.048 0.000 2.501 155 C HN 0.331 nan 8.230 nan 0.000 0.588 156 P HA -0.099 nan 4.420 nan 0.000 0.220 156 P C 1.462 178.734 177.300 -0.048 0.000 1.148 156 P CA 1.444 64.523 63.100 -0.035 0.000 0.803 156 P CB 0.093 31.776 31.700 -0.028 0.000 0.782 157 V N 0.017 119.889 119.914 -0.070 0.000 2.346 157 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 157 V C 2.621 178.693 176.094 -0.036 0.000 1.037 157 V CA 1.165 63.403 62.300 -0.102 0.000 1.029 157 V CB -1.237 30.468 31.823 -0.197 0.000 0.663 157 V HN 0.014 nan 8.190 nan 0.000 0.454 158 L N 0.681 121.860 121.223 -0.073 0.000 2.201 158 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 158 L C 1.923 178.757 176.870 -0.059 0.000 1.105 158 L CA 1.691 56.460 54.840 -0.117 0.000 0.775 158 L CB -0.927 40.897 42.059 -0.392 0.000 0.913 158 L HN 0.334 nan 8.230 nan 0.000 0.440 159 N N -1.012 117.659 118.700 -0.049 0.000 2.398 159 N HA 0.029 4.769 4.740 -0.000 0.000 0.188 159 N C 1.535 177.044 175.510 -0.001 0.000 1.122 159 N CA 0.343 53.376 53.050 -0.028 0.000 0.866 159 N CB 0.283 38.751 38.487 -0.031 0.000 0.970 159 N HN 0.388 nan 8.380 nan 0.000 0.462 160 L N 0.494 121.729 121.223 0.019 0.000 2.509 160 L HA 0.209 4.549 4.340 -0.000 0.000 0.222 160 L C 0.401 177.312 176.870 0.068 0.000 1.123 160 L CA 0.225 55.090 54.840 0.042 0.000 0.856 160 L CB 0.171 42.259 42.059 0.048 0.000 0.985 160 L HN -0.019 nan 8.230 nan 0.000 0.456 161 I N 0.246 120.860 120.570 0.072 0.000 2.308 161 I HA -0.016 4.154 4.170 -0.000 0.000 0.293 161 I C 1.267 177.398 176.117 0.022 0.000 1.078 161 I CA -0.040 61.297 61.300 0.061 0.000 1.292 161 I CB 0.851 38.887 38.000 0.059 0.000 1.423 161 I HN 0.150 nan 8.210 nan 0.000 0.493 162 E N 3.966 124.178 120.200 0.019 0.000 2.108 162 E HA -0.219 4.130 4.350 -0.000 0.000 0.203 162 E C 0.302 176.900 176.600 -0.003 0.000 1.022 162 E CA 1.200 57.604 56.400 0.007 0.000 0.823 162 E CB 0.076 29.781 29.700 0.008 0.000 0.744 162 E HN 0.574 nan 8.360 nan 0.000 0.456 163 Q N 0.079 119.875 119.800 -0.008 0.000 2.314 163 Q HA 0.110 4.450 4.340 -0.000 0.000 0.259 163 Q C -1.763 174.224 176.000 -0.021 0.000 0.951 163 Q CA -1.887 53.907 55.803 -0.015 0.000 0.909 163 Q CB 1.287 30.014 28.738 -0.018 0.000 1.236 163 Q HN 0.087 nan 8.270 nan 0.000 0.444 164 P HA -0.177 nan 4.420 nan 0.000 0.221 164 P C 0.469 177.753 177.300 -0.028 0.000 1.145 164 P CA 1.197 64.282 63.100 -0.026 0.000 0.795 164 P CB 0.640 32.327 31.700 -0.022 0.000 0.775 165 Q N -0.273 119.511 119.800 -0.027 0.000 2.167 165 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 165 Q C 2.361 178.338 176.000 -0.039 0.000 0.970 165 Q CA 1.247 57.032 55.803 -0.030 0.000 0.855 165 Q CB -0.505 28.215 28.738 -0.030 0.000 0.911 165 Q HN 0.301 nan 8.270 nan 0.000 0.438 166 R N -0.137 120.337 120.500 -0.044 0.000 2.200 166 R HA 0.109 4.449 4.340 -0.000 0.000 0.208 166 R C 1.938 178.204 176.300 -0.057 0.000 1.033 166 R CA 0.437 56.501 56.100 -0.061 0.000 1.000 166 R CB 0.068 30.329 30.300 -0.065 0.000 0.906 166 R HN 0.190 nan 8.270 nan 0.000 0.462 167 R N 0.899 121.374 120.500 -0.041 0.000 2.115 167 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 167 R C 1.682 177.966 176.300 -0.026 0.000 1.111 167 R CA 1.034 57.109 56.100 -0.041 0.000 0.976 167 R CB -0.010 30.254 30.300 -0.058 0.000 0.870 167 R HN 0.325 nan 8.270 nan 0.000 0.445 168 E N -0.061 120.128 120.200 -0.019 0.000 2.338 168 E HA -0.136 4.214 4.350 -0.000 0.000 0.197 168 E C 1.736 178.354 176.600 0.030 0.000 1.007 168 E CA 1.536 57.939 56.400 0.005 0.000 0.849 168 E CB -0.010 29.687 29.700 -0.005 0.000 0.774 168 E HN 0.439 nan 8.360 nan 0.000 0.506 169 T N -1.166 113.391 114.554 0.005 0.000 3.035 169 T HA -0.007 4.343 4.350 -0.000 0.000 0.268 169 T C 1.695 176.476 174.700 0.134 0.000 1.109 169 T CA 0.435 62.532 62.100 -0.005 0.000 1.119 169 T CB -0.056 68.751 68.868 -0.102 0.000 0.900 169 T HN 0.094 nan 8.240 nan 0.000 0.503 170 L N 0.025 121.369 121.223 0.201 0.000 2.592 170 L HA 0.465 4.805 4.340 -0.000 0.000 0.227 170 L C 0.382 177.479 176.870 0.378 0.000 1.127 170 L CA -0.041 55.039 54.840 0.400 0.000 0.884 170 L CB -0.023 42.236 42.059 0.333 0.000 1.065 170 L HN 0.270 nan 8.230 nan 0.000 0.457 171 I N 0.871 121.604 120.570 0.272 0.000 2.312 171 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 171 I C 0.548 176.812 176.117 0.245 0.000 1.008 171 I CA -0.320 61.093 61.300 0.187 0.000 1.226 171 I CB 1.453 39.521 38.000 0.113 0.000 1.371 171 I HN -0.048 nan 8.210 nan 0.000 0.468 172 A N 5.459 128.379 122.820 0.168 0.000 2.363 172 A HA 0.640 4.960 4.320 -0.000 0.000 0.270 172 A C 0.313 178.070 177.584 0.289 0.000 1.121 172 A CA -0.524 51.669 52.037 0.259 0.000 0.800 172 A CB 0.319 19.376 19.000 0.094 0.000 1.052 172 A HN 0.719 nan 8.150 nan 0.000 0.493 173 K N 2.393 122.953 120.400 0.267 0.000 2.234 173 K HA 0.460 4.780 4.320 -0.000 0.000 0.282 173 K C 0.170 176.904 176.600 0.224 0.000 1.039 173 K CA -0.470 55.948 56.287 0.219 0.000 0.928 173 K CB 0.415 32.990 32.500 0.126 0.000 1.039 173 K HN 0.909 nan 8.250 nan 0.000 0.470 174 R N 1.027 121.635 120.500 0.181 0.000 2.438 174 R HA 0.500 4.840 4.340 -0.000 0.000 0.287 174 R C -0.031 176.218 176.300 -0.085 0.000 1.077 174 R CA 0.303 56.371 56.100 -0.053 0.000 1.034 174 R CB -0.028 30.232 30.300 -0.065 0.000 0.993 174 R HN 1.007 nan 8.270 nan 0.000 0.459 175 C N 0.337 119.538 119.300 -0.166 0.000 3.335 175 C HA 0.607 5.067 4.460 -0.000 0.000 0.356 175 C C -1.159 173.751 174.990 -0.132 0.000 1.570 175 C CA -1.046 57.908 59.018 -0.107 0.000 1.271 175 C CB 1.648 29.349 27.740 -0.064 0.000 1.873 175 C HN 0.811 nan 8.230 nan 0.000 0.439 176 E N 0.270 120.419 120.200 -0.084 0.000 2.218 176 E HA 0.604 4.954 4.350 -0.000 0.000 0.263 176 E C -1.542 175.029 176.600 -0.049 0.000 0.879 176 E CA -0.382 55.975 56.400 -0.071 0.000 0.762 176 E CB 2.236 31.904 29.700 -0.053 0.000 1.166 176 E HN 0.531 nan 8.360 nan 0.000 0.415 177 V N 4.020 123.907 119.914 -0.044 0.000 2.376 177 V HA 0.135 4.255 4.120 -0.000 0.000 0.287 177 V C -0.100 175.990 176.094 -0.008 0.000 1.015 177 V CA -0.690 61.595 62.300 -0.025 0.000 0.834 177 V CB 1.267 33.073 31.823 -0.028 0.000 1.001 177 V HN 0.845 nan 8.190 nan 0.000 0.428 178 D N 4.467 124.866 120.400 -0.002 0.000 2.723 178 D HA -0.208 4.432 4.640 -0.000 0.000 0.236 178 D C 1.308 177.611 176.300 0.004 0.000 1.138 178 D CA 1.332 55.336 54.000 0.006 0.000 0.676 178 D CB -0.798 40.013 40.800 0.019 0.000 1.069 178 D HN 1.364 nan 8.370 nan 0.000 0.430 179 G N -0.015 108.782 108.800 -0.005 0.000 2.184 179 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.264 179 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.264 179 G C 0.329 175.225 174.900 -0.007 0.000 0.975 179 G CA 0.941 46.037 45.100 -0.007 0.000 0.642 179 G HN 0.548 nan 8.290 nan 0.000 0.536 180 K N 0.723 121.120 120.400 -0.005 0.000 2.156 180 K HA 0.552 4.872 4.320 -0.000 0.000 0.254 180 K C 0.010 176.589 176.600 -0.035 0.000 0.950 180 K CA -0.338 55.949 56.287 -0.000 0.000 0.849 180 K CB 0.790 33.309 32.500 0.031 0.000 1.100 180 K HN 0.031 nan 8.250 nan 0.000 0.434 181 T N 1.988 116.515 114.554 -0.044 0.000 2.799 181 T HA 0.323 4.673 4.350 -0.000 0.000 0.296 181 T C -0.444 174.157 174.700 -0.165 0.000 0.947 181 T CA -0.266 61.758 62.100 -0.127 0.000 1.141 181 T CB 0.821 69.625 68.868 -0.107 0.000 0.891 181 T HN 0.593 nan 8.240 nan 0.000 0.533 182 A N 3.556 126.206 122.820 -0.284 0.000 2.469 182 A HA 0.815 5.135 4.320 -0.000 0.000 0.299 182 A C -1.686 175.645 177.584 -0.421 0.000 1.098 182 A CA -0.863 51.035 52.037 -0.231 0.000 0.737 182 A CB 1.300 20.231 19.000 -0.114 0.000 1.312 182 A HN 0.775 nan 8.150 nan 0.000 0.414 183 Y N -0.059 120.278 120.300 0.062 0.000 2.406 183 Y HA 0.611 5.161 4.550 0.000 0.000 0.340 183 Y C 0.277 176.200 175.900 0.039 0.000 0.975 183 Y CA -0.485 57.673 58.100 0.097 0.000 1.056 183 Y CB 2.060 40.644 38.460 0.206 0.000 1.210 183 Y HN 0.768 nan 8.280 nan 0.000 0.448 184 R N 3.280 123.890 120.500 0.183 0.000 2.255 184 R HA 0.477 4.817 4.340 -0.000 0.000 0.326 184 R C -1.980 174.441 176.300 0.203 0.000 0.986 184 R CA -0.479 55.671 56.100 0.083 0.000 0.847 184 R CB 0.503 30.818 30.300 0.026 0.000 1.111 184 R HN 0.640 nan 8.270 nan 0.000 0.452 185 F N 4.737 124.657 119.950 -0.049 0.000 2.532 185 F HA 0.343 4.870 4.527 -0.000 0.000 0.365 185 F C -1.186 174.676 175.800 0.102 0.000 1.112 185 F CA -1.122 56.917 58.000 0.066 0.000 1.082 185 F CB 0.989 40.100 39.000 0.185 0.000 1.319 185 F HN 0.499 nan 8.300 nan 0.000 0.457 186 D N 6.428 126.689 120.400 -0.232 0.000 2.225 186 D HA 0.377 5.017 4.640 -0.000 0.000 0.248 186 D C -0.054 176.042 176.300 -0.340 0.000 1.096 186 D CA 0.201 54.113 54.000 -0.147 0.000 0.863 186 D CB 2.097 42.928 40.800 0.053 0.000 1.156 186 D HN 0.402 nan 8.370 nan 0.000 0.450 187 I N 2.378 122.871 120.570 -0.129 0.000 2.339 187 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 187 I C 0.465 176.641 176.117 0.098 0.000 0.994 187 I CA -0.592 60.647 61.300 -0.101 0.000 1.191 187 I CB 1.086 39.117 38.000 0.051 0.000 1.343 187 I HN -0.047 nan 8.210 nan 0.000 0.458 188 R N 6.318 126.842 120.500 0.041 0.000 2.275 188 R HA 0.436 4.776 4.340 -0.000 0.000 0.326 188 R C 0.722 177.107 176.300 0.142 0.000 0.973 188 R CA -0.437 55.718 56.100 0.093 0.000 0.854 188 R CB 1.388 31.675 30.300 -0.022 0.000 1.156 188 R HN 0.678 nan 8.270 nan 0.000 0.487 189 I N 0.782 121.483 120.570 0.218 0.000 2.315 189 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 189 I C 1.042 177.293 176.117 0.225 0.000 1.117 189 I CA 1.318 62.794 61.300 0.294 0.000 1.404 189 I CB 0.056 38.134 38.000 0.131 0.000 1.071 189 I HN 0.505 nan 8.210 nan 0.000 0.419 190 Q N -0.224 119.644 119.800 0.114 0.000 2.418 190 Q HA 0.465 4.805 4.340 -0.000 0.000 0.282 190 Q C -0.278 175.734 176.000 0.020 0.000 1.044 190 Q CA 0.108 55.950 55.803 0.065 0.000 0.813 190 Q CB 2.291 31.057 28.738 0.046 0.000 1.428 190 Q HN 0.288 nan 8.270 nan 0.000 0.402 191 G N 2.268 111.069 108.800 0.002 0.000 2.481 191 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.230 191 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.230 191 G C -0.699 174.177 174.900 -0.040 0.000 1.210 191 G CA -0.005 45.081 45.100 -0.022 0.000 0.936 191 G HN 0.716 nan 8.290 nan 0.000 0.583 192 E N 1.797 121.964 120.200 -0.056 0.000 2.406 192 E HA 0.394 4.744 4.350 -0.000 0.000 0.258 192 E C 1.273 177.822 176.600 -0.086 0.000 1.043 192 E CA 1.068 57.427 56.400 -0.069 0.000 0.929 192 E CB -0.450 29.204 29.700 -0.076 0.000 0.969 192 E HN 2.321 nan 8.360 nan 0.000 0.462 193 G N 4.125 112.877 108.800 -0.081 0.000 2.176 193 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.252 193 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.252 193 G C 0.079 174.915 174.900 -0.106 0.000 1.024 193 G CA 0.476 45.519 45.100 -0.095 0.000 0.755 193 G HN 0.684 nan 8.290 nan 0.000 0.507 194 E N 0.933 121.078 120.200 -0.092 0.000 2.480 194 E HA 0.263 4.613 4.350 -0.000 0.000 0.258 194 E C 0.700 177.175 176.600 -0.208 0.000 0.984 194 E CA 0.338 56.678 56.400 -0.100 0.000 0.930 194 E CB 0.232 29.901 29.700 -0.050 0.000 0.936 194 E HN 0.244 nan 8.360 nan 0.000 0.466 195 T N 3.485 117.845 114.554 -0.323 0.000 2.916 195 T HA 0.068 4.418 4.350 -0.000 0.000 0.303 195 T C -0.056 174.082 174.700 -0.937 0.000 1.025 195 T CA -0.631 61.130 62.100 -0.565 0.000 1.142 195 T CB 0.872 69.377 68.868 -0.604 0.000 0.947 195 T HN 0.270 nan 8.240 nan 0.000 0.544 196 V N 4.380 123.881 119.914 -0.688 0.000 2.572 196 V HA 0.233 4.353 4.120 -0.000 0.000 0.291 196 V C -0.247 175.243 176.094 -1.007 0.000 1.039 196 V CA 0.138 62.027 62.300 -0.685 0.000 1.055 196 V CB -0.353 31.180 31.823 -0.484 0.000 0.969 196 V HN 0.619 nan 8.190 nan 0.000 0.482 197 F N 4.235 123.950 119.950 -0.392 0.000 2.508 197 F HA 0.709 5.236 4.527 0.000 0.000 0.325 197 F C -0.187 175.397 175.800 -0.359 0.000 1.090 197 F CA -1.020 56.774 58.000 -0.344 0.000 0.945 197 F CB 1.462 40.371 39.000 -0.152 0.000 1.156 197 F HN 0.248 nan 8.300 nan 0.000 0.463 198 F N 0.627 120.771 119.950 0.324 0.000 2.497 198 F HA 0.506 5.032 4.527 -0.000 0.000 0.331 198 F C -0.152 175.699 175.800 0.084 0.000 1.060 198 F CA -0.972 57.167 58.000 0.232 0.000 0.989 198 F CB 1.161 40.370 39.000 0.347 0.000 1.245 198 F HN 0.271 nan 8.300 nan 0.000 0.486 199 D N 0.764 121.326 120.400 0.270 0.000 2.780 199 D HA 0.609 5.249 4.640 -0.000 0.000 0.242 199 D C -1.202 175.138 176.300 0.066 0.000 1.135 199 D CA -0.223 53.765 54.000 -0.020 0.000 0.859 199 D CB 1.364 42.178 40.800 0.023 0.000 1.530 199 D HN 0.324 nan 8.370 nan 0.000 0.493 200 F N 0.000 119.934 119.950 -0.027 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.964 58.000 -0.060 0.000 1.383 200 F CB 0.000 38.932 39.000 -0.113 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574