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 3bss_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARTEKIYIYG ASGHGLVCED VAKNMGYKEC IFLDDFKGMK FESTLPKYDF DATA SEQUENCE FIAIGNNEIR KKIYQKISEN GFKIVNLIHK SALISPSAIV EENAGILIMP DATA SEQUENCE YVVINAKAKI EKGVILNTSS VIEHECVIGE FSHVSVGAKC AGNVKIGKNC DATA SEQUENCE FLGINSCVLP NLSLADDSIL GGGATLVKNQ DEKGVFVGVP AKRM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.048 52.037 0.018 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 R N 1.164 121.659 120.500 -0.009 0.000 2.585 3 R HA 0.332 4.672 4.340 0.000 0.000 0.275 3 R C 0.888 177.186 176.300 -0.004 0.000 1.018 3 R CA 0.961 57.053 56.100 -0.013 0.000 1.072 3 R CB 0.270 30.440 30.300 -0.217 0.000 0.953 3 R HN 0.872 nan 8.270 nan 0.000 0.419 4 T N -0.397 114.231 114.554 0.124 0.000 2.813 4 T HA 0.124 4.474 4.350 0.000 0.000 0.297 4 T C 1.602 176.327 174.700 0.042 0.000 1.036 4 T CA -0.135 62.031 62.100 0.110 0.000 1.044 4 T CB 1.183 70.170 68.868 0.198 0.000 0.993 4 T HN 0.689 nan 8.240 nan 0.000 0.535 5 E N 0.811 120.989 120.200 -0.037 0.000 2.152 5 E HA 0.033 4.383 4.350 0.000 0.000 0.192 5 E C 0.860 177.420 176.600 -0.067 0.000 0.983 5 E CA 0.926 57.278 56.400 -0.080 0.000 0.818 5 E CB -0.378 29.256 29.700 -0.110 0.000 0.758 5 E HN 0.784 nan 8.360 nan 0.000 0.467 6 K N -1.088 119.159 120.400 -0.255 0.000 2.208 6 K HA 0.760 5.080 4.320 0.000 0.000 0.247 6 K C -0.844 175.507 176.600 -0.416 0.000 0.953 6 K CA -0.642 55.356 56.287 -0.481 0.000 0.837 6 K CB 2.628 34.481 32.500 -1.078 0.000 1.131 6 K HN 0.286 nan 8.250 nan 0.000 0.431 7 I N 1.510 121.754 120.570 -0.544 0.000 2.619 7 I HA 0.286 4.456 4.170 0.000 0.000 0.292 7 I C -1.499 174.245 176.117 -0.621 0.000 1.100 7 I CA -0.937 60.010 61.300 -0.588 0.000 1.043 7 I CB 1.179 38.617 38.000 -0.936 0.000 1.239 7 I HN 0.509 nan 8.210 nan 0.000 0.420 8 Y N 7.143 127.143 120.300 -0.500 0.000 2.336 8 Y HA 0.431 4.982 4.550 0.001 0.000 0.335 8 Y C 0.013 175.592 175.900 -0.535 0.000 1.046 8 Y CA -0.177 57.518 58.100 -0.675 0.000 1.198 8 Y CB 0.865 38.492 38.460 -1.389 0.000 1.182 8 Y HN 0.314 nan 8.280 nan 0.000 0.502 9 I N 4.638 125.049 120.570 -0.265 0.000 2.354 9 I HA 0.147 4.317 4.170 0.000 0.000 0.286 9 I C -0.909 175.283 176.117 0.124 0.000 1.007 9 I CA -0.647 60.592 61.300 -0.103 0.000 1.167 9 I CB 0.803 38.600 38.000 -0.337 0.000 1.320 9 I HN 0.578 nan 8.210 nan 0.000 0.458 10 Y N 6.130 126.501 120.300 0.118 0.000 2.477 10 Y HA 0.557 5.107 4.550 -0.000 0.000 0.349 10 Y C 0.664 176.673 175.900 0.182 0.000 0.977 10 Y CA -0.305 57.883 58.100 0.147 0.000 1.214 10 Y CB 0.847 39.383 38.460 0.127 0.000 1.124 10 Y HN 0.712 nan 8.280 nan 0.000 0.521 11 G N 3.684 112.784 108.800 0.500 0.000 3.306 11 G HA2 0.115 4.075 3.960 0.000 0.000 0.672 11 G HA3 0.115 4.075 3.960 0.000 0.000 0.672 11 G C -0.499 174.609 174.900 0.346 0.000 1.212 11 G CA -0.353 44.978 45.100 0.385 0.000 1.150 11 G HN 0.982 nan 8.290 nan 0.000 0.509 12 A N 1.634 124.574 122.820 0.200 0.000 2.708 12 A HA 0.793 5.113 4.320 0.000 0.000 0.293 12 A C 1.217 178.724 177.584 -0.127 0.000 1.303 12 A CA 1.087 53.092 52.037 -0.052 0.000 0.949 12 A CB 0.114 19.060 19.000 -0.089 0.000 1.121 12 A HN 1.025 nan 8.150 nan 0.000 0.542 13 S N -1.171 114.534 115.700 0.009 0.000 3.124 13 S HA 0.514 4.984 4.470 0.000 0.000 0.234 13 S C 1.810 176.429 174.600 0.031 0.000 1.045 13 S CA 0.135 58.339 58.200 0.007 0.000 1.200 13 S CB -0.276 62.959 63.200 0.057 0.000 1.186 13 S HN 0.506 nan 8.310 nan 0.000 0.617 14 G N 0.202 109.047 108.800 0.074 0.000 2.418 14 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 14 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 14 G C 1.212 176.209 174.900 0.161 0.000 1.158 14 G CA 1.300 46.457 45.100 0.095 0.000 0.771 14 G HN 0.664 nan 8.290 nan 0.000 0.545 15 H N 0.852 119.979 119.070 0.095 0.000 2.387 15 H HA 0.003 4.559 4.556 0.001 0.000 0.299 15 H C 2.704 178.133 175.328 0.169 0.000 1.090 15 H CA 1.653 57.775 56.048 0.124 0.000 1.332 15 H CB -0.567 29.271 29.762 0.126 0.000 1.386 15 H HN 0.242 nan 8.280 nan 0.000 0.516 16 G N 0.312 109.231 108.800 0.197 0.000 2.442 16 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 16 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 16 G C 1.780 176.848 174.900 0.280 0.000 1.141 16 G CA 0.903 46.181 45.100 0.297 0.000 0.763 16 G HN 0.414 nan 8.290 nan 0.000 0.554 17 L N 0.622 121.920 121.223 0.125 0.000 2.012 17 L HA -0.140 4.200 4.340 0.000 0.000 0.210 17 L C 3.144 180.060 176.870 0.076 0.000 1.073 17 L CA 1.569 56.467 54.840 0.097 0.000 0.748 17 L CB -0.631 41.449 42.059 0.036 0.000 0.891 17 L HN 0.302 nan 8.230 nan 0.000 0.431 18 V N -4.267 115.665 119.914 0.030 0.000 2.488 18 V HA -0.186 3.934 4.120 0.000 0.000 0.246 18 V C 2.358 178.412 176.094 -0.067 0.000 1.046 18 V CA 1.302 63.596 62.300 -0.011 0.000 1.053 18 V CB -0.772 31.053 31.823 0.004 0.000 0.679 18 V HN 0.461 nan 8.190 nan 0.000 0.458 19 C N 0.800 120.024 119.300 -0.127 0.000 2.425 19 C HA -0.119 4.341 4.460 0.000 0.000 0.277 19 C C 2.743 177.643 174.990 -0.151 0.000 1.280 19 C CA 1.698 60.598 59.018 -0.196 0.000 1.744 19 C CB -1.098 26.546 27.740 -0.161 0.000 1.989 19 C HN 0.813 nan 8.230 nan 0.000 0.491 20 E N 1.110 121.291 120.200 -0.033 0.000 2.051 20 E HA -0.251 4.099 4.350 0.000 0.000 0.192 20 E C 1.440 178.025 176.600 -0.025 0.000 0.991 20 E CA 1.670 58.050 56.400 -0.033 0.000 0.799 20 E CB -0.196 29.590 29.700 0.145 0.000 0.748 20 E HN 0.505 nan 8.360 nan 0.000 0.449 21 D N 0.058 120.462 120.400 0.007 0.000 2.123 21 D HA -0.148 4.492 4.640 0.000 0.000 0.196 21 D C 2.054 178.369 176.300 0.024 0.000 0.992 21 D CA 1.167 55.178 54.000 0.019 0.000 0.833 21 D CB -0.128 40.689 40.800 0.028 0.000 0.954 21 D HN 0.131 nan 8.370 nan 0.000 0.455 22 V N 1.175 121.088 119.914 -0.002 0.000 2.358 22 V HA -0.193 3.927 4.120 0.000 0.000 0.246 22 V C 2.512 178.582 176.094 -0.040 0.000 1.047 22 V CA 1.639 63.944 62.300 0.008 0.000 1.035 22 V CB -0.763 31.029 31.823 -0.050 0.000 0.658 22 V HN 0.173 nan 8.190 nan 0.000 0.452 23 A N -0.148 122.623 122.820 -0.081 0.000 1.902 23 A HA -0.205 4.115 4.320 0.000 0.000 0.217 23 A C 2.302 179.954 177.584 0.114 0.000 1.181 23 A CA 1.671 53.711 52.037 0.004 0.000 0.623 23 A CB -0.395 18.466 19.000 -0.233 0.000 0.818 23 A HN 0.437 nan 8.150 nan 0.000 0.443 24 K N -0.003 120.410 120.400 0.021 0.000 2.057 24 K HA -0.152 4.169 4.320 0.000 0.000 0.207 24 K C 1.870 178.458 176.600 -0.021 0.000 1.049 24 K CA 1.206 57.501 56.287 0.012 0.000 0.931 24 K CB -0.612 31.887 32.500 -0.001 0.000 0.714 24 K HN 0.672 nan 8.250 nan 0.000 0.440 25 N N 1.052 119.726 118.700 -0.044 0.000 2.166 25 N HA -0.128 4.612 4.740 0.000 0.000 0.186 25 N C 1.659 177.080 175.510 -0.148 0.000 1.019 25 N CA 0.971 53.944 53.050 -0.127 0.000 0.856 25 N CB 0.036 38.375 38.487 -0.246 0.000 0.993 25 N HN 0.200 nan 8.380 nan 0.000 0.426 26 M N -0.768 118.773 119.600 -0.099 0.000 2.476 26 M HA 0.023 4.504 4.480 0.000 0.000 0.262 26 M C 1.248 177.447 176.300 -0.169 0.000 1.079 26 M CA 1.178 56.411 55.300 -0.111 0.000 1.104 26 M CB 0.279 32.859 32.600 -0.034 0.000 1.409 26 M HN 0.426 nan 8.290 nan 0.000 0.467 27 G N -0.886 107.832 108.800 -0.137 0.000 2.192 27 G HA2 -0.211 3.749 3.960 0.000 0.000 0.193 27 G HA3 -0.211 3.749 3.960 0.000 0.000 0.193 27 G C -0.254 174.526 174.900 -0.201 0.000 0.999 27 G CA -0.731 44.266 45.100 -0.171 0.000 0.659 27 G HN 0.348 nan 8.290 nan 0.000 0.503 28 Y N 0.769 121.005 120.300 -0.108 0.000 2.702 28 Y HA 0.340 4.891 4.550 0.002 0.000 0.336 28 Y C 1.844 177.668 175.900 -0.128 0.000 1.235 28 Y CA 1.607 59.630 58.100 -0.128 0.000 1.492 28 Y CB 0.651 39.020 38.460 -0.151 0.000 1.308 28 Y HN 0.323 nan 8.280 nan 0.000 0.589 29 K N 2.013 122.422 120.400 0.016 0.000 2.284 29 K HA 0.147 4.468 4.320 0.000 0.000 0.198 29 K C 0.295 176.857 176.600 -0.063 0.000 1.048 29 K CA 1.156 57.418 56.287 -0.041 0.000 0.987 29 K CB 0.341 32.801 32.500 -0.067 0.000 0.800 29 K HN 0.760 nan 8.250 nan 0.000 0.486 30 E N -0.630 119.512 120.200 -0.097 0.000 2.304 30 E HA 0.403 4.753 4.350 0.000 0.000 0.277 30 E C -1.820 174.631 176.600 -0.248 0.000 0.898 30 E CA -0.805 55.500 56.400 -0.158 0.000 0.764 30 E CB 2.111 31.699 29.700 -0.188 0.000 1.216 30 E HN 0.319 nan 8.360 nan 0.000 0.419 31 C N 4.887 124.028 119.300 -0.265 0.000 2.351 31 C HA 0.590 5.050 4.460 0.000 0.000 0.326 31 C C -0.019 174.712 174.990 -0.431 0.000 1.272 31 C CA -0.576 58.186 59.018 -0.427 0.000 1.650 31 C CB -0.259 27.195 27.740 -0.478 0.000 2.257 31 C HN 0.552 nan 8.230 nan 0.000 0.505 32 I N 3.427 123.715 120.570 -0.470 0.000 2.382 32 I HA 0.327 4.498 4.170 0.000 0.000 0.286 32 I C -0.548 175.423 176.117 -0.244 0.000 1.002 32 I CA -0.125 61.019 61.300 -0.261 0.000 1.135 32 I CB 0.645 38.544 38.000 -0.169 0.000 1.288 32 I HN 0.465 nan 8.210 nan 0.000 0.448 33 F N 6.596 126.544 119.950 -0.002 0.000 2.443 33 F HA 0.417 4.944 4.527 -0.000 0.000 0.353 33 F C 0.217 176.000 175.800 -0.029 0.000 1.101 33 F CA -0.043 57.955 58.000 -0.003 0.000 1.226 33 F CB 0.615 39.616 39.000 0.002 0.000 1.140 33 F HN 0.173 nan 8.300 nan 0.000 0.557 34 L N 3.114 124.385 121.223 0.078 0.000 2.354 34 L HA 0.619 4.959 4.340 0.000 0.000 0.269 34 L C -0.922 175.833 176.870 -0.193 0.000 1.005 34 L CA -0.792 53.949 54.840 -0.165 0.000 0.819 34 L CB 2.188 43.980 42.059 -0.446 0.000 1.311 34 L HN 0.514 nan 8.230 nan 0.000 0.423 35 D N 0.355 120.626 120.400 -0.215 0.000 2.787 35 D HA 0.073 4.714 4.640 0.000 0.000 0.215 35 D C -0.681 175.542 176.300 -0.129 0.000 1.246 35 D CA -0.343 53.620 54.000 -0.061 0.000 0.798 35 D CB 2.501 43.337 40.800 0.061 0.000 1.649 35 D HN 0.543 nan 8.370 nan 0.000 0.507 36 D N 1.524 121.818 120.400 -0.175 0.000 2.312 36 D HA -0.012 4.628 4.640 0.000 0.000 0.211 36 D C 0.976 176.845 176.300 -0.719 0.000 0.964 36 D CA 0.867 54.548 54.000 -0.531 0.000 0.877 36 D CB 0.386 40.675 40.800 -0.853 0.000 0.924 36 D HN 0.340 nan 8.370 nan 0.000 0.515 37 F N 0.279 120.266 119.950 0.062 0.000 2.781 37 F HA 0.234 4.761 4.527 0.000 0.000 0.322 37 F C 0.529 176.345 175.800 0.027 0.000 1.108 37 F CA -0.347 57.678 58.000 0.042 0.000 1.179 37 F CB 0.531 39.556 39.000 0.042 0.000 1.072 37 F HN -0.224 nan 8.300 nan 0.000 0.545 38 K N -1.566 118.905 120.400 0.119 0.000 2.610 38 K HA 0.595 4.916 4.320 0.000 0.000 0.278 38 K C 0.180 176.800 176.600 0.033 0.000 0.964 38 K CA -0.527 55.804 56.287 0.074 0.000 0.859 38 K CB 1.288 33.832 32.500 0.073 0.000 1.434 38 K HN 0.120 nan 8.250 nan 0.000 0.410 39 G N 1.693 110.508 108.800 0.025 0.000 2.578 39 G HA2 -0.329 3.631 3.960 0.000 0.000 0.275 39 G HA3 -0.329 3.631 3.960 0.000 0.000 0.275 39 G C -0.179 174.724 174.900 0.006 0.000 1.271 39 G CA 0.249 45.361 45.100 0.021 0.000 0.941 39 G HN 0.938 nan 8.290 nan 0.000 0.564 40 M N 0.482 120.089 119.600 0.012 0.000 2.239 40 M HA 0.380 4.860 4.480 0.000 0.000 0.348 40 M C 0.555 176.820 176.300 -0.060 0.000 1.239 40 M CA 0.403 55.697 55.300 -0.010 0.000 1.114 40 M CB 0.165 32.777 32.600 0.019 0.000 1.641 40 M HN 0.505 nan 8.290 nan 0.000 0.453 41 K N 3.555 123.905 120.400 -0.083 0.000 2.098 41 K HA 0.307 4.627 4.320 0.000 0.000 0.258 41 K C -0.756 175.758 176.600 -0.144 0.000 0.973 41 K CA -0.667 55.548 56.287 -0.119 0.000 0.898 41 K CB 1.129 33.572 32.500 -0.094 0.000 1.057 41 K HN 0.548 nan 8.250 nan 0.000 0.447 42 F N 2.375 122.131 119.950 -0.324 0.000 2.529 42 F HA 0.044 4.571 4.527 0.000 0.000 0.365 42 F C -0.209 175.499 175.800 -0.154 0.000 1.102 42 F CA 0.375 58.206 58.000 -0.282 0.000 1.271 42 F CB 0.563 39.429 39.000 -0.225 0.000 1.120 42 F HN 0.349 nan 8.300 nan 0.000 0.579 43 E N 2.882 122.410 120.200 -1.120 0.000 2.314 43 E HA 0.131 4.482 4.350 0.000 0.000 0.272 43 E C 0.416 176.316 176.600 -1.167 0.000 0.884 43 E CA -0.061 55.788 56.400 -0.918 0.000 0.753 43 E CB 1.769 31.226 29.700 -0.405 0.000 1.213 43 E HN 0.639 nan 8.360 nan 0.000 0.432 44 S N 0.544 115.806 115.700 -0.731 0.000 2.465 44 S HA -0.166 4.304 4.470 0.000 0.000 0.241 44 S C 1.444 176.027 174.600 -0.029 0.000 1.000 44 S CA 1.739 59.806 58.200 -0.223 0.000 0.964 44 S CB -0.097 63.084 63.200 -0.032 0.000 0.763 44 S HN 0.452 nan 8.310 nan 0.000 0.512 45 T N 0.868 115.344 114.554 -0.129 0.000 3.086 45 T HA 0.392 4.742 4.350 0.000 0.000 0.250 45 T C 0.383 175.081 174.700 -0.003 0.000 1.074 45 T CA -0.412 61.656 62.100 -0.053 0.000 0.988 45 T CB -0.556 68.262 68.868 -0.082 0.000 0.988 45 T HN 0.349 nan 8.240 nan 0.000 0.530 46 L N 3.460 124.692 121.223 0.014 0.000 2.483 46 L HA 0.256 4.596 4.340 0.000 0.000 0.276 46 L C -1.706 175.277 176.870 0.188 0.000 1.213 46 L CA -1.760 53.103 54.840 0.038 0.000 0.843 46 L CB 0.029 41.977 42.059 -0.185 0.000 1.107 46 L HN 0.119 nan 8.230 nan 0.000 0.487 47 P HA -0.020 nan 4.420 nan 0.000 0.267 47 P C -1.029 176.280 177.300 0.016 0.000 1.200 47 P CA -0.221 62.825 63.100 -0.090 0.000 0.772 47 P CB 0.328 31.801 31.700 -0.378 0.000 0.855 48 K N 3.006 123.439 120.400 0.056 0.000 2.121 48 K HA 0.134 4.454 4.320 0.000 0.000 0.235 48 K C -0.038 176.752 176.600 0.315 0.000 1.200 48 K CA 0.089 56.542 56.287 0.278 0.000 1.115 48 K CB -0.970 31.591 32.500 0.101 0.000 1.474 48 K HN 0.398 nan 8.250 nan 0.000 0.295 49 Y N 0.340 120.937 120.300 0.495 0.000 2.326 49 Y HA 0.097 4.648 4.550 0.002 0.000 0.324 49 Y C 1.003 177.114 175.900 0.351 0.000 1.291 49 Y CA -1.303 56.938 58.100 0.235 0.000 1.348 49 Y CB 0.317 38.678 38.460 -0.164 0.000 1.294 49 Y HN 0.302 nan 8.280 nan 0.000 0.525 50 D N 0.725 121.360 120.400 0.392 0.000 2.506 50 D HA 0.026 4.666 4.640 0.000 0.000 0.234 50 D C -0.835 175.623 176.300 0.263 0.000 1.143 50 D CA 0.830 55.027 54.000 0.327 0.000 0.871 50 D CB 0.113 41.064 40.800 0.252 0.000 1.190 50 D HN 0.221 nan 8.370 nan 0.000 0.459 51 F N 1.004 121.071 119.950 0.195 0.000 2.507 51 F HA 0.551 5.079 4.527 0.000 0.000 0.327 51 F C -0.330 175.581 175.800 0.185 0.000 1.068 51 F CA -0.904 57.193 58.000 0.162 0.000 0.965 51 F CB 1.373 40.421 39.000 0.079 0.000 1.192 51 F HN 0.130 nan 8.300 nan 0.000 0.476 52 F N 3.472 123.519 119.950 0.161 0.000 2.591 52 F HA 0.565 5.094 4.527 0.003 0.000 0.309 52 F C -1.375 174.543 175.800 0.196 0.000 1.098 52 F CA -1.073 57.007 58.000 0.133 0.000 0.937 52 F CB 1.282 40.287 39.000 0.009 0.000 1.250 52 F HN 0.058 nan 8.300 nan 0.000 0.447 53 I N 5.088 125.430 120.570 -0.380 0.000 2.287 53 I HA 0.325 4.496 4.170 0.000 0.000 0.290 53 I C 0.371 176.476 176.117 -0.019 0.000 1.069 53 I CA -0.444 60.780 61.300 -0.127 0.000 1.237 53 I CB 0.363 38.275 38.000 -0.147 0.000 1.418 53 I HN 0.704 nan 8.210 nan 0.000 0.481 54 A N 8.344 131.329 122.820 0.276 0.000 3.260 54 A HA 0.602 4.922 4.320 0.000 0.000 0.268 54 A C 0.168 178.026 177.584 0.456 0.000 1.491 54 A CA -0.195 52.086 52.037 0.406 0.000 1.181 54 A CB -0.546 18.658 19.000 0.340 0.000 1.137 54 A HN 0.637 nan 8.150 nan 0.000 0.642 55 I N 0.017 120.805 120.570 0.362 0.000 2.447 55 I HA 0.304 4.474 4.170 0.000 0.000 0.287 55 I C 1.447 177.591 176.117 0.045 0.000 1.023 55 I CA -0.623 60.800 61.300 0.204 0.000 1.083 55 I CB 2.142 40.203 38.000 0.102 0.000 1.245 55 I HN 0.404 nan 8.210 nan 0.000 0.434 56 G N 5.074 113.796 108.800 -0.130 0.000 2.402 56 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 56 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 56 G C 0.825 175.677 174.900 -0.080 0.000 1.162 56 G CA 0.089 45.002 45.100 -0.312 0.000 0.777 56 G HN 0.663 nan 8.290 nan 0.000 0.539 57 N N 1.111 119.794 118.700 -0.029 0.000 2.411 57 N HA -0.038 4.702 4.740 0.000 0.000 0.265 57 N C 0.724 176.238 175.510 0.006 0.000 1.266 57 N CA -0.141 52.901 53.050 -0.013 0.000 0.889 57 N CB 0.388 38.859 38.487 -0.027 0.000 1.069 57 N HN 0.035 nan 8.380 nan 0.000 0.476 58 N N 3.279 122.005 118.700 0.043 0.000 2.120 58 N HA -0.203 4.537 4.740 0.000 0.000 0.188 58 N C 1.320 176.811 175.510 -0.031 0.000 1.024 58 N CA 0.990 54.081 53.050 0.069 0.000 0.852 58 N CB -0.127 38.440 38.487 0.134 0.000 1.003 58 N HN 0.743 nan 8.380 nan 0.000 0.424 59 E N 0.656 120.823 120.200 -0.055 0.000 2.072 59 E HA -0.073 4.278 4.350 0.000 0.000 0.191 59 E C 1.885 178.404 176.600 -0.135 0.000 0.985 59 E CA 0.757 57.093 56.400 -0.106 0.000 0.801 59 E CB -0.018 29.639 29.700 -0.072 0.000 0.750 59 E HN 0.291 nan 8.360 nan 0.000 0.452 60 I N 0.331 120.847 120.570 -0.089 0.000 2.286 60 I HA -0.176 3.994 4.170 0.000 0.000 0.245 60 I C 2.847 178.890 176.117 -0.123 0.000 1.104 60 I CA 0.772 62.020 61.300 -0.086 0.000 1.397 60 I CB -0.286 37.696 38.000 -0.031 0.000 1.072 60 I HN 0.082 nan 8.210 nan 0.000 0.417 61 R N 1.591 122.039 120.500 -0.087 0.000 2.091 61 R HA -0.251 4.089 4.340 0.000 0.000 0.238 61 R C 2.348 178.563 176.300 -0.142 0.000 1.136 61 R CA 1.868 57.934 56.100 -0.056 0.000 0.959 61 R CB -0.166 30.169 30.300 0.059 0.000 0.856 61 R HN 0.209 nan 8.270 nan 0.000 0.437 62 K N 0.307 120.453 120.400 -0.423 0.000 2.009 62 K HA -0.204 4.116 4.320 0.000 0.000 0.210 62 K C 2.448 178.784 176.600 -0.440 0.000 1.049 62 K CA 2.332 58.052 56.287 -0.945 0.000 0.929 62 K CB -0.183 31.576 32.500 -1.234 0.000 0.714 62 K HN 0.183 nan 8.250 nan 0.000 0.440 63 K N 1.167 121.389 120.400 -0.297 0.000 2.032 63 K HA -0.139 4.181 4.320 0.000 0.000 0.209 63 K C 1.958 178.440 176.600 -0.197 0.000 1.048 63 K CA 1.820 57.988 56.287 -0.200 0.000 0.927 63 K CB -0.830 31.580 32.500 -0.150 0.000 0.712 63 K HN 0.175 nan 8.250 nan 0.000 0.441 64 I N -0.516 119.905 120.570 -0.248 0.000 2.286 64 I HA -0.134 4.036 4.170 0.000 0.000 0.245 64 I C 2.446 178.368 176.117 -0.325 0.000 1.104 64 I CA 1.038 62.102 61.300 -0.394 0.000 1.397 64 I CB -1.082 36.536 38.000 -0.637 0.000 1.072 64 I HN 0.499 nan 8.210 nan 0.000 0.417 65 Y N 2.202 122.327 120.300 -0.291 0.000 2.114 65 Y HA -0.335 4.215 4.550 -0.000 0.000 0.282 65 Y C 2.837 178.647 175.900 -0.150 0.000 1.165 65 Y CA 2.062 60.063 58.100 -0.164 0.000 1.148 65 Y CB -0.153 38.338 38.460 0.051 0.000 0.972 65 Y HN 0.226 nan 8.280 nan 0.000 0.504 66 Q N 0.081 119.942 119.800 0.102 0.000 2.061 66 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 66 Q C 2.318 178.271 176.000 -0.078 0.000 0.984 66 Q CA 1.963 57.789 55.803 0.040 0.000 0.846 66 Q CB -0.274 28.461 28.738 -0.004 0.000 0.902 66 Q HN 0.446 nan 8.270 nan 0.000 0.421 67 K N 0.507 120.818 120.400 -0.148 0.000 2.063 67 K HA -0.182 4.138 4.320 0.000 0.000 0.208 67 K C 1.945 178.400 176.600 -0.242 0.000 1.048 67 K CA 1.197 57.382 56.287 -0.170 0.000 0.928 67 K CB 0.045 32.419 32.500 -0.209 0.000 0.713 67 K HN 0.095 nan 8.250 nan 0.000 0.442 68 I N 1.258 121.573 120.570 -0.424 0.000 2.252 68 I HA -0.186 3.984 4.170 0.000 0.000 0.245 68 I C 2.243 178.207 176.117 -0.255 0.000 1.102 68 I CA 1.169 62.146 61.300 -0.539 0.000 1.385 68 I CB -1.315 36.189 38.000 -0.826 0.000 1.064 68 I HN 0.143 nan 8.210 nan 0.000 0.414 69 S N 0.694 116.233 115.700 -0.269 0.000 2.359 69 S HA -0.213 4.257 4.470 0.000 0.000 0.224 69 S C 1.823 176.388 174.600 -0.060 0.000 1.035 69 S CA 1.389 59.495 58.200 -0.157 0.000 1.018 69 S CB -0.330 62.800 63.200 -0.117 0.000 0.876 69 S HN 0.503 nan 8.310 nan 0.000 0.448 70 E N 0.937 121.113 120.200 -0.041 0.000 2.265 70 E HA -0.088 4.262 4.350 0.000 0.000 0.196 70 E C 1.032 177.637 176.600 0.007 0.000 0.996 70 E CA 0.822 57.216 56.400 -0.010 0.000 0.832 70 E CB -0.233 29.465 29.700 -0.002 0.000 0.756 70 E HN 0.468 nan 8.360 nan 0.000 0.491 71 N N -0.717 118.014 118.700 0.052 0.000 2.383 71 N HA 0.067 4.808 4.740 0.000 0.000 0.192 71 N C 0.522 175.956 175.510 -0.128 0.000 1.141 71 N CA 0.535 53.642 53.050 0.095 0.000 0.851 71 N CB 1.052 39.801 38.487 0.438 0.000 0.976 71 N HN 0.208 nan 8.380 nan 0.000 0.465 72 G N -0.367 108.359 108.800 -0.124 0.000 2.148 72 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 72 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 72 G C -0.116 174.615 174.900 -0.280 0.000 0.981 72 G CA -0.254 44.720 45.100 -0.210 0.000 0.670 72 G HN 0.236 nan 8.290 nan 0.000 0.528 73 F N 0.396 120.288 119.950 -0.097 0.000 2.371 73 F HA 0.533 5.060 4.527 -0.000 0.000 0.329 73 F C 0.978 176.747 175.800 -0.052 0.000 1.107 73 F CA -0.466 57.493 58.000 -0.068 0.000 1.137 73 F CB 1.033 39.867 39.000 -0.277 0.000 1.214 73 F HN -0.087 nan 8.300 nan 0.000 0.536 74 K N 3.610 124.169 120.400 0.264 0.000 2.248 74 K HA 0.411 4.731 4.320 0.000 0.000 0.281 74 K C -0.950 175.783 176.600 0.221 0.000 1.054 74 K CA -0.267 56.133 56.287 0.187 0.000 0.903 74 K CB 0.333 32.950 32.500 0.195 0.000 1.077 74 K HN 0.600 nan 8.250 nan 0.000 0.474 75 I N 6.451 127.076 120.570 0.091 0.000 2.287 75 I HA 0.062 4.232 4.170 0.000 0.000 0.290 75 I C 0.578 176.812 176.117 0.195 0.000 1.069 75 I CA -0.912 60.445 61.300 0.095 0.000 1.237 75 I CB 0.895 38.763 38.000 -0.220 0.000 1.418 75 I HN 0.339 nan 8.210 nan 0.000 0.481 76 V N 3.528 123.617 119.914 0.292 0.000 3.264 76 V HA 0.379 4.499 4.120 0.000 0.000 0.304 76 V C 0.318 176.652 176.094 0.399 0.000 1.086 76 V CA -0.695 61.785 62.300 0.299 0.000 1.090 76 V CB 0.636 32.631 31.823 0.286 0.000 1.112 76 V HN 0.591 nan 8.190 nan 0.000 0.472 77 N N 1.615 120.491 118.700 0.293 0.000 2.479 77 N HA 0.520 5.260 4.740 0.000 0.000 0.285 77 N C -0.824 174.766 175.510 0.132 0.000 1.075 77 N CA -0.259 52.962 53.050 0.286 0.000 0.967 77 N CB 1.337 39.931 38.487 0.178 0.000 1.137 77 N HN 0.688 nan 8.380 nan 0.000 0.472 78 L N 3.078 124.264 121.223 -0.062 0.000 2.276 78 L HA 0.526 4.867 4.340 0.000 0.000 0.286 78 L C -0.303 176.506 176.870 -0.102 0.000 1.024 78 L CA -0.389 54.303 54.840 -0.247 0.000 0.826 78 L CB 0.735 42.354 42.059 -0.734 0.000 1.211 78 L HN 0.330 nan 8.230 nan 0.000 0.422 79 I N 2.720 123.272 120.570 -0.031 0.000 2.439 79 I HA 0.256 4.426 4.170 0.000 0.000 0.283 79 I C 0.103 176.225 176.117 0.010 0.000 1.023 79 I CA -0.631 60.676 61.300 0.013 0.000 1.100 79 I CB 1.522 39.538 38.000 0.027 0.000 1.238 79 I HN 0.557 nan 8.210 nan 0.000 0.445 80 H N 6.262 125.300 119.070 -0.053 0.000 2.897 80 H HA 0.100 4.657 4.556 0.001 0.000 0.347 80 H C 0.635 175.929 175.328 -0.056 0.000 1.068 80 H CA 0.847 56.854 56.048 -0.069 0.000 1.426 80 H CB 1.349 31.052 29.762 -0.098 0.000 1.410 80 H HN 0.591 nan 8.280 nan 0.000 0.597 81 K N 1.712 121.875 120.400 -0.394 0.000 2.280 81 K HA -0.113 4.207 4.320 0.000 0.000 0.202 81 K C 1.938 178.531 176.600 -0.011 0.000 1.047 81 K CA 1.382 57.559 56.287 -0.183 0.000 0.942 81 K CB 0.188 32.545 32.500 -0.237 0.000 0.739 81 K HN 0.532 nan 8.250 nan 0.000 0.457 82 S N 0.196 115.988 115.700 0.153 0.000 2.562 82 S HA 0.127 4.597 4.470 0.000 0.000 0.221 82 S C 0.818 175.513 174.600 0.159 0.000 0.975 82 S CA -0.198 58.093 58.200 0.150 0.000 0.918 82 S CB 0.025 63.182 63.200 -0.071 0.000 0.772 82 S HN 0.192 nan 8.310 nan 0.000 0.531 83 A N 1.711 124.610 122.820 0.133 0.000 2.477 83 A HA 0.546 4.866 4.320 0.000 0.000 0.246 83 A C -0.085 177.558 177.584 0.098 0.000 1.078 83 A CA -0.238 51.866 52.037 0.111 0.000 0.770 83 A CB -0.062 18.991 19.000 0.088 0.000 1.011 83 A HN 0.595 nan 8.150 nan 0.000 0.494 84 L N 3.592 124.873 121.223 0.097 0.000 2.298 84 L HA 0.469 4.809 4.340 0.000 0.000 0.284 84 L C -0.695 176.211 176.870 0.059 0.000 1.013 84 L CA -0.030 54.855 54.840 0.075 0.000 0.824 84 L CB 1.009 43.113 42.059 0.076 0.000 1.221 84 L HN 0.582 nan 8.230 nan 0.000 0.418 85 I N 2.221 122.820 120.570 0.048 0.000 2.410 85 I HA 0.188 4.358 4.170 0.000 0.000 0.286 85 I C 0.472 176.610 176.117 0.035 0.000 1.009 85 I CA -0.380 60.945 61.300 0.042 0.000 1.111 85 I CB 2.026 40.049 38.000 0.039 0.000 1.262 85 I HN 0.518 nan 8.210 nan 0.000 0.443 86 S N 7.556 123.277 115.700 0.036 0.000 2.558 86 S HA 0.110 4.580 4.470 0.000 0.000 0.291 86 S C -1.186 173.430 174.600 0.026 0.000 1.306 86 S CA -0.708 57.511 58.200 0.031 0.000 1.056 86 S CB 0.689 63.910 63.200 0.035 0.000 0.836 86 S HN 0.461 nan 8.310 nan 0.000 0.504 87 P HA -0.046 nan 4.420 nan 0.000 0.222 87 P C 1.051 178.362 177.300 0.019 0.000 1.147 87 P CA 1.047 64.158 63.100 0.018 0.000 0.790 87 P CB -0.215 31.494 31.700 0.014 0.000 0.780 88 S N -2.006 113.706 115.700 0.020 0.000 2.575 88 S HA 0.383 4.854 4.470 0.000 0.000 0.215 88 S C 1.047 175.662 174.600 0.025 0.000 0.966 88 S CA -0.305 57.908 58.200 0.021 0.000 0.911 88 S CB -0.611 62.601 63.200 0.020 0.000 0.780 88 S HN 0.133 nan 8.310 nan 0.000 0.514 89 A N 1.571 124.407 122.820 0.027 0.000 2.407 89 A HA 0.636 4.957 4.320 0.000 0.000 0.248 89 A C -0.095 177.503 177.584 0.024 0.000 1.082 89 A CA -0.352 51.702 52.037 0.028 0.000 0.785 89 A CB -0.065 18.953 19.000 0.031 0.000 1.020 89 A HN 0.558 nan 8.150 nan 0.000 0.489 90 I N 2.002 122.585 120.570 0.021 0.000 2.382 90 I HA 0.318 4.488 4.170 0.000 0.000 0.286 90 I C -0.873 175.255 176.117 0.018 0.000 1.002 90 I CA -0.508 60.804 61.300 0.019 0.000 1.135 90 I CB 1.928 39.937 38.000 0.015 0.000 1.288 90 I HN 0.262 nan 8.210 nan 0.000 0.448 91 V N 5.443 125.370 119.914 0.023 0.000 2.350 91 V HA 0.218 4.338 4.120 0.000 0.000 0.285 91 V C 0.157 176.267 176.094 0.027 0.000 1.014 91 V CA -0.785 61.530 62.300 0.025 0.000 0.831 91 V CB 1.434 33.278 31.823 0.035 0.000 1.000 91 V HN 0.652 nan 8.190 nan 0.000 0.433 92 E N 4.105 124.315 120.200 0.017 0.000 2.652 92 E HA -0.046 4.304 4.350 0.000 0.000 0.255 92 E C 0.246 176.873 176.600 0.045 0.000 0.952 92 E CA 0.612 57.025 56.400 0.021 0.000 0.947 92 E CB 0.303 30.002 29.700 -0.002 0.000 0.912 92 E HN 0.665 nan 8.360 nan 0.000 0.489 93 E N 3.969 124.200 120.200 0.052 0.000 2.373 93 E HA 0.032 4.382 4.350 0.000 0.000 0.267 93 E C -0.175 176.479 176.600 0.091 0.000 1.032 93 E CA -0.309 56.132 56.400 0.068 0.000 0.889 93 E CB 0.428 30.163 29.700 0.057 0.000 0.984 93 E HN 0.502 nan 8.360 nan 0.000 0.425 94 N N 1.124 119.892 118.700 0.113 0.000 2.686 94 N HA -0.237 4.504 4.740 0.000 0.000 0.261 94 N C -0.665 174.944 175.510 0.164 0.000 1.001 94 N CA 1.065 54.199 53.050 0.141 0.000 0.764 94 N CB -0.734 37.825 38.487 0.121 0.000 0.898 94 N HN 0.571 nan 8.380 nan 0.000 0.544 95 A N -0.824 122.107 122.820 0.186 0.000 2.594 95 A HA 0.594 4.914 4.320 0.000 0.000 0.292 95 A C 1.361 179.101 177.584 0.261 0.000 1.026 95 A CA 0.565 52.733 52.037 0.219 0.000 0.983 95 A CB -0.003 19.047 19.000 0.084 0.000 1.233 95 A HN 1.020 nan 8.150 nan 0.000 0.519 96 G N 0.368 109.346 108.800 0.297 0.000 2.305 96 G HA2 -0.252 3.708 3.960 0.000 0.000 0.287 96 G HA3 -0.252 3.708 3.960 0.000 0.000 0.287 96 G C 0.041 175.040 174.900 0.165 0.000 1.036 96 G CA 0.696 45.906 45.100 0.184 0.000 0.887 96 G HN 0.606 nan 8.290 nan 0.000 0.505 97 I N -0.248 120.500 120.570 0.298 0.000 2.395 97 I HA 0.394 4.564 4.170 0.000 0.000 0.289 97 I C 0.437 176.804 176.117 0.416 0.000 1.023 97 I CA -0.937 60.509 61.300 0.243 0.000 1.350 97 I CB 1.338 39.408 38.000 0.117 0.000 1.409 97 I HN 0.108 nan 8.210 nan 0.000 0.507 98 L N 8.778 130.244 121.223 0.405 0.000 2.282 98 L HA 0.544 4.884 4.340 0.000 0.000 0.288 98 L C -0.642 176.317 176.870 0.149 0.000 1.033 98 L CA 0.078 55.086 54.840 0.280 0.000 0.807 98 L CB 0.694 42.965 42.059 0.353 0.000 1.209 98 L HN 0.384 nan 8.230 nan 0.000 0.423 99 I N 6.210 126.830 120.570 0.083 0.000 2.411 99 I HA 0.306 4.476 4.170 0.000 0.000 0.284 99 I C -0.116 176.038 176.117 0.060 0.000 1.012 99 I CA -0.509 60.837 61.300 0.076 0.000 1.119 99 I CB 1.444 39.487 38.000 0.071 0.000 1.261 99 I HN 0.529 nan 8.210 nan 0.000 0.448 100 M N 6.341 125.971 119.600 0.051 0.000 2.159 100 M HA 0.415 4.895 4.480 0.000 0.000 0.293 100 M C -2.303 173.954 176.300 -0.073 0.000 1.186 100 M CA -2.169 53.130 55.300 -0.002 0.000 1.073 100 M CB -0.238 32.373 32.600 0.019 0.000 1.419 100 M HN 0.084 nan 8.290 nan 0.000 0.490 101 P HA -0.037 nan 4.420 nan 0.000 0.266 101 P C -0.817 176.369 177.300 -0.191 0.000 1.195 101 P CA 0.428 63.214 63.100 -0.523 0.000 0.768 101 P CB -0.001 31.220 31.700 -0.800 0.000 0.838 102 Y N -1.299 118.982 120.300 -0.033 0.000 4.324 102 Y HA -0.193 4.354 4.550 -0.006 0.000 0.224 102 Y C 0.490 176.395 175.900 0.009 0.000 1.113 102 Y CA -0.109 57.990 58.100 -0.001 0.000 1.887 102 Y CB -2.598 35.854 38.460 -0.013 0.000 1.602 102 Y HN 0.060 nan 8.280 nan 0.000 0.654 103 V N 0.706 120.700 119.914 0.134 0.000 2.715 103 V HA 0.308 4.428 4.120 0.000 0.000 0.299 103 V C 0.667 176.819 176.094 0.097 0.000 1.054 103 V CA -0.594 61.764 62.300 0.097 0.000 1.077 103 V CB 1.511 33.378 31.823 0.073 0.000 0.972 103 V HN 0.005 nan 8.190 nan 0.000 0.484 104 V N 6.210 126.168 119.914 0.073 0.000 2.495 104 V HA 0.533 4.654 4.120 0.000 0.000 0.298 104 V C -0.291 175.832 176.094 0.048 0.000 1.031 104 V CA -0.443 61.895 62.300 0.062 0.000 0.871 104 V CB 1.764 33.619 31.823 0.053 0.000 0.988 104 V HN 0.656 nan 8.190 nan 0.000 0.432 105 I N 4.532 125.131 120.570 0.047 0.000 2.439 105 I HA 0.444 4.614 4.170 0.000 0.000 0.283 105 I C -0.183 175.960 176.117 0.044 0.000 1.023 105 I CA -0.409 60.915 61.300 0.040 0.000 1.100 105 I CB 1.602 39.625 38.000 0.038 0.000 1.238 105 I HN 0.545 nan 8.210 nan 0.000 0.445 106 N N 3.229 121.959 118.700 0.050 0.000 2.476 106 N HA 0.495 5.235 4.740 0.000 0.000 0.287 106 N C 0.059 175.615 175.510 0.077 0.000 1.262 106 N CA -0.521 52.570 53.050 0.069 0.000 0.980 106 N CB 0.880 39.427 38.487 0.100 0.000 1.163 106 N HN 0.652 nan 8.380 nan 0.000 0.592 107 A N 0.301 123.173 122.820 0.088 0.000 2.580 107 A HA -0.011 4.309 4.320 0.000 0.000 0.244 107 A C 0.599 178.232 177.584 0.083 0.000 1.045 107 A CA 0.474 52.554 52.037 0.070 0.000 0.761 107 A CB -0.556 18.472 19.000 0.047 0.000 0.962 107 A HN 0.729 nan 8.150 nan 0.000 0.512 108 K N -0.598 119.833 120.400 0.053 0.000 3.472 108 K HA -0.235 4.085 4.320 0.000 0.000 0.315 108 K C 0.571 177.193 176.600 0.038 0.000 1.320 108 K CA 0.785 57.098 56.287 0.044 0.000 0.962 108 K CB -2.328 30.202 32.500 0.050 0.000 1.251 108 K HN 1.352 nan 8.250 nan 0.000 0.443 109 A N 1.841 124.683 122.820 0.036 0.000 2.445 109 A HA 0.319 4.640 4.320 0.000 0.000 0.242 109 A C 0.158 177.750 177.584 0.014 0.000 1.075 109 A CA 0.362 52.409 52.037 0.018 0.000 0.777 109 A CB 0.515 19.523 19.000 0.014 0.000 1.013 109 A HN 0.203 nan 8.150 nan 0.000 0.493 110 K N 1.816 122.219 120.400 0.005 0.000 2.376 110 K HA 0.539 4.859 4.320 0.000 0.000 0.257 110 K C -1.330 175.268 176.600 -0.004 0.000 0.939 110 K CA -0.359 55.930 56.287 0.003 0.000 0.809 110 K CB 0.855 33.356 32.500 0.001 0.000 1.121 110 K HN 0.409 nan 8.250 nan 0.000 0.425 111 I N 3.961 124.529 120.570 -0.003 0.000 2.355 111 I HA 0.323 4.493 4.170 0.000 0.000 0.288 111 I C 0.286 176.384 176.117 -0.032 0.000 0.999 111 I CA -0.542 60.751 61.300 -0.012 0.000 1.163 111 I CB 1.145 39.147 38.000 0.003 0.000 1.316 111 I HN 0.742 nan 8.210 nan 0.000 0.454 112 E N 4.664 124.828 120.200 -0.060 0.000 2.322 112 E HA 0.214 4.564 4.350 0.000 0.000 0.257 112 E C 0.258 176.745 176.600 -0.188 0.000 1.155 112 E CA -0.875 55.464 56.400 -0.101 0.000 0.936 112 E CB 1.240 30.881 29.700 -0.098 0.000 1.130 112 E HN 0.393 nan 8.360 nan 0.000 0.465 113 K N 0.230 120.467 120.400 -0.272 0.000 2.414 113 K HA -0.011 4.309 4.320 0.000 0.000 0.272 113 K C 0.606 176.676 176.600 -0.882 0.000 0.993 113 K CA 0.813 56.836 56.287 -0.440 0.000 0.964 113 K CB 0.447 32.704 32.500 -0.406 0.000 0.925 113 K HN 0.714 nan 8.250 nan 0.000 0.487 114 G N 1.236 109.560 108.800 -0.793 0.000 2.168 114 G HA2 -0.250 3.710 3.960 0.000 0.000 0.263 114 G HA3 -0.250 3.710 3.960 0.000 0.000 0.263 114 G C 0.080 174.737 174.900 -0.405 0.000 0.977 114 G CA 0.283 44.849 45.100 -0.890 0.000 0.659 114 G HN 0.536 nan 8.290 nan 0.000 0.533 115 V N 0.874 120.635 119.914 -0.255 0.000 2.811 115 V HA 0.429 4.549 4.120 0.000 0.000 0.302 115 V C 1.020 177.138 176.094 0.041 0.000 1.063 115 V CA 0.154 62.411 62.300 -0.072 0.000 1.088 115 V CB 1.460 33.254 31.823 -0.049 0.000 0.982 115 V HN 0.305 nan 8.190 nan 0.000 0.485 116 I N 5.236 125.854 120.570 0.080 0.000 2.362 116 I HA 0.374 4.545 4.170 0.000 0.000 0.289 116 I C -0.493 175.722 176.117 0.165 0.000 0.994 116 I CA -0.243 61.125 61.300 0.114 0.000 1.158 116 I CB 1.294 39.247 38.000 -0.078 0.000 1.315 116 I HN 0.332 nan 8.210 nan 0.000 0.451 117 L N 6.605 127.914 121.223 0.144 0.000 2.283 117 L HA 0.402 4.742 4.340 0.000 0.000 0.281 117 L C 0.181 177.134 176.870 0.138 0.000 1.033 117 L CA -0.380 54.535 54.840 0.126 0.000 0.848 117 L CB 0.517 42.627 42.059 0.085 0.000 1.226 117 L HN 0.608 nan 8.230 nan 0.000 0.429 118 N N 0.951 119.754 118.700 0.172 0.000 2.364 118 N HA 0.209 4.949 4.740 0.000 0.000 0.264 118 N C -0.211 175.361 175.510 0.103 0.000 1.263 118 N CA -0.284 52.872 53.050 0.177 0.000 0.959 118 N CB 1.043 39.701 38.487 0.286 0.000 1.204 118 N HN 0.368 nan 8.380 nan 0.000 0.550 119 T N 1.433 116.039 114.554 0.087 0.000 2.800 119 T HA -0.023 4.327 4.350 0.000 0.000 0.283 119 T C 0.664 175.401 174.700 0.061 0.000 0.999 119 T CA 0.598 62.728 62.100 0.050 0.000 1.176 119 T CB -0.231 68.661 68.868 0.040 0.000 0.973 119 T HN 0.529 nan 8.240 nan 0.000 0.519 120 S N 0.945 116.691 115.700 0.077 0.000 3.380 120 S HA -0.203 4.267 4.470 0.000 0.000 0.300 120 S C 0.863 175.497 174.600 0.057 0.000 1.255 120 S CA 0.798 59.055 58.200 0.094 0.000 0.963 120 S CB -1.881 61.374 63.200 0.091 0.000 1.106 120 S HN 1.142 nan 8.310 nan 0.000 0.629 121 S N -0.096 115.633 115.700 0.049 0.000 2.600 121 S HA 0.628 5.098 4.470 0.000 0.000 0.265 121 S C 0.095 174.713 174.600 0.030 0.000 1.325 121 S CA -0.560 57.657 58.200 0.028 0.000 1.002 121 S CB 1.477 64.692 63.200 0.024 0.000 0.921 121 S HN 0.399 nan 8.310 nan 0.000 0.554 122 V N 1.968 121.890 119.914 0.013 0.000 2.638 122 V HA 0.418 4.538 4.120 0.000 0.000 0.306 122 V C -0.879 175.214 176.094 -0.001 0.000 1.052 122 V CA -0.775 61.532 62.300 0.013 0.000 0.885 122 V CB 1.636 33.464 31.823 0.009 0.000 0.999 122 V HN 0.806 nan 8.190 nan 0.000 0.424 123 I N 3.902 124.474 120.570 0.004 0.000 2.359 123 I HA 0.452 4.623 4.170 0.000 0.000 0.284 123 I C 0.538 176.646 176.117 -0.015 0.000 1.018 123 I CA -0.548 60.745 61.300 -0.011 0.000 1.173 123 I CB 1.178 39.178 38.000 -0.000 0.000 1.326 123 I HN 0.595 nan 8.210 nan 0.000 0.462 124 E N 3.729 123.899 120.200 -0.050 0.000 2.397 124 E HA 0.080 4.430 4.350 0.000 0.000 0.254 124 E C -0.068 176.475 176.600 -0.095 0.000 1.231 124 E CA -0.318 56.041 56.400 -0.068 0.000 0.954 124 E CB 0.494 30.111 29.700 -0.139 0.000 1.024 124 E HN 0.582 nan 8.360 nan 0.000 0.481 125 H N -0.409 118.662 119.070 0.001 0.000 3.038 125 H HA 0.007 4.562 4.556 -0.000 0.000 0.338 125 H C 0.076 175.403 175.328 -0.001 0.000 1.041 125 H CA 0.802 56.851 56.048 0.001 0.000 1.394 125 H CB 0.056 29.818 29.762 0.001 0.000 1.357 125 H HN 0.542 nan 8.280 nan 0.000 0.600 126 E N -0.951 119.283 120.200 0.058 0.000 3.673 126 E HA -0.282 4.068 4.350 0.000 0.000 0.309 126 E C -0.351 176.229 176.600 -0.033 0.000 0.819 126 E CA 0.636 57.052 56.400 0.026 0.000 1.111 126 E CB -1.794 27.955 29.700 0.080 0.000 1.561 126 E HN 0.639 nan 8.360 nan 0.000 0.450 127 C N 0.545 119.808 119.300 -0.062 0.000 2.703 127 C HA 0.278 4.738 4.460 0.000 0.000 0.411 127 C C 0.960 175.933 174.990 -0.028 0.000 1.290 127 C CA -0.425 58.560 59.018 -0.056 0.000 2.054 127 C CB 0.311 28.014 27.740 -0.061 0.000 2.732 127 C HN 0.174 nan 8.230 nan 0.000 0.650 128 V N 4.666 124.564 119.914 -0.026 0.000 2.407 128 V HA 0.382 4.502 4.120 0.000 0.000 0.291 128 V C -0.318 175.765 176.094 -0.017 0.000 1.018 128 V CA -0.244 62.046 62.300 -0.017 0.000 0.842 128 V CB 1.253 33.069 31.823 -0.012 0.000 0.996 128 V HN 0.583 nan 8.190 nan 0.000 0.426 129 I N 4.512 125.072 120.570 -0.016 0.000 2.330 129 I HA 0.401 4.572 4.170 0.000 0.000 0.286 129 I C 1.044 177.149 176.117 -0.019 0.000 1.025 129 I CA -0.056 61.236 61.300 -0.014 0.000 1.197 129 I CB 1.038 39.032 38.000 -0.009 0.000 1.358 129 I HN 0.678 nan 8.210 nan 0.000 0.467 130 G N 5.542 114.337 108.800 -0.009 0.000 2.491 130 G HA2 0.182 4.142 3.960 0.000 0.000 0.238 130 G HA3 0.182 4.142 3.960 0.000 0.000 0.238 130 G C 0.277 175.162 174.900 -0.025 0.000 1.277 130 G CA -0.445 44.650 45.100 -0.008 0.000 0.851 130 G HN 0.773 nan 8.290 nan 0.000 0.573 131 E N 0.053 120.222 120.200 -0.052 0.000 2.481 131 E HA 0.039 4.390 4.350 0.000 0.000 0.263 131 E C -0.541 176.033 176.600 -0.043 0.000 0.992 131 E CA -0.375 55.924 56.400 -0.169 0.000 0.938 131 E CB 0.045 29.652 29.700 -0.156 0.000 0.933 131 E HN 0.451 nan 8.360 nan 0.000 0.453 132 F N -0.184 119.716 119.950 -0.082 0.000 3.069 132 F HA -0.278 4.250 4.527 0.001 0.000 0.285 132 F C 0.315 176.121 175.800 0.011 0.000 0.827 132 F CA 1.087 59.048 58.000 -0.065 0.000 1.108 132 F CB -2.155 36.785 39.000 -0.099 0.000 1.252 132 F HN 0.355 nan 8.300 nan 0.000 0.483 133 S N -1.223 114.543 115.700 0.111 0.000 2.614 133 S HA 0.326 4.796 4.470 0.000 0.000 0.265 133 S C -0.071 174.645 174.600 0.193 0.000 1.303 133 S CA -0.320 57.964 58.200 0.140 0.000 1.000 133 S CB 1.104 64.352 63.200 0.079 0.000 0.935 133 S HN 0.476 nan 8.310 nan 0.000 0.551 134 H N 0.460 119.580 119.070 0.083 0.000 2.823 134 H HA 0.495 5.051 4.556 -0.000 0.000 0.332 134 H C -1.653 173.629 175.328 -0.078 0.000 0.980 134 H CA -0.716 55.368 56.048 0.060 0.000 1.286 134 H CB 0.672 30.547 29.762 0.188 0.000 1.541 134 H HN 0.315 nan 8.280 nan 0.000 0.521 135 V N 5.502 125.493 119.914 0.128 0.000 2.304 135 V HA 0.121 4.241 4.120 0.000 0.000 0.269 135 V C 0.367 176.401 176.094 -0.101 0.000 1.036 135 V CA -0.379 61.870 62.300 -0.086 0.000 0.840 135 V CB 0.590 32.404 31.823 -0.014 0.000 1.036 135 V HN 0.776 nan 8.190 nan 0.000 0.466 136 S N 3.178 118.609 115.700 -0.448 0.000 2.633 136 S HA 0.260 4.730 4.470 0.000 0.000 0.257 136 S C 0.443 174.994 174.600 -0.081 0.000 1.265 136 S CA -0.430 57.583 58.200 -0.312 0.000 0.980 136 S CB 1.226 64.156 63.200 -0.451 0.000 1.017 136 S HN 0.726 nan 8.310 nan 0.000 0.577 137 V N 1.643 121.556 119.914 -0.001 0.000 2.539 137 V HA 0.371 4.491 4.120 0.000 0.000 0.300 137 V C 1.258 177.347 176.094 -0.007 0.000 1.019 137 V CA 1.307 63.624 62.300 0.027 0.000 1.160 137 V CB -0.598 31.258 31.823 0.055 0.000 0.901 137 V HN 1.331 nan 8.190 nan 0.000 0.481 138 G N 3.926 112.729 108.800 0.004 0.000 2.189 138 G HA2 -0.149 3.811 3.960 0.000 0.000 0.267 138 G HA3 -0.149 3.811 3.960 0.000 0.000 0.267 138 G C 0.509 175.393 174.900 -0.028 0.000 0.975 138 G CA 0.291 45.388 45.100 -0.004 0.000 0.644 138 G HN 2.177 nan 8.290 nan 0.000 0.537 139 A N -0.137 122.651 122.820 -0.053 0.000 2.388 139 A HA 0.692 5.012 4.320 0.000 0.000 0.257 139 A C 0.423 177.975 177.584 -0.054 0.000 1.095 139 A CA 0.366 52.356 52.037 -0.079 0.000 0.791 139 A CB 0.528 19.439 19.000 -0.149 0.000 1.029 139 A HN 0.442 nan 8.150 nan 0.000 0.489 140 K N 1.052 121.421 120.400 -0.052 0.000 2.482 140 K HA 0.439 4.759 4.320 0.000 0.000 0.251 140 K C -1.750 174.821 176.600 -0.048 0.000 0.936 140 K CA -0.456 55.807 56.287 -0.039 0.000 0.791 140 K CB 2.063 34.546 32.500 -0.028 0.000 1.213 140 K HN 0.637 nan 8.250 nan 0.000 0.428 141 C N 2.647 121.918 119.300 -0.048 0.000 2.281 141 C HA 0.594 5.054 4.460 0.000 0.000 0.325 141 C C 0.980 175.926 174.990 -0.072 0.000 1.282 141 C CA -0.560 58.421 59.018 -0.060 0.000 1.640 141 C CB 0.182 27.886 27.740 -0.060 0.000 2.288 141 C HN 0.941 nan 8.230 nan 0.000 0.507 142 A N 2.978 125.751 122.820 -0.079 0.000 2.262 142 A HA 0.636 4.957 4.320 0.000 0.000 0.273 142 A C 0.871 178.347 177.584 -0.180 0.000 1.202 142 A CA 0.268 52.248 52.037 -0.096 0.000 0.811 142 A CB -0.349 18.611 19.000 -0.067 0.000 1.159 142 A HN 1.178 nan 8.150 nan 0.000 0.505 143 G N -0.916 107.720 108.800 -0.274 0.000 2.414 143 G HA2 0.304 4.265 3.960 0.000 0.000 0.236 143 G HA3 0.304 4.265 3.960 0.000 0.000 0.236 143 G C 0.442 175.145 174.900 -0.328 0.000 1.293 143 G CA 0.872 45.599 45.100 -0.621 0.000 0.869 143 G HN 1.552 nan 8.290 nan 0.000 0.556 144 N N -0.345 118.172 118.700 -0.306 0.000 2.725 144 N HA -0.208 4.532 4.740 0.000 0.000 0.249 144 N C -0.009 175.445 175.510 -0.092 0.000 1.103 144 N CA 0.880 53.853 53.050 -0.128 0.000 0.707 144 N CB -1.113 37.340 38.487 -0.057 0.000 1.043 144 N HN 0.392 nan 8.380 nan 0.000 0.553 145 V N 0.108 119.961 119.914 -0.103 0.000 2.546 145 V HA 0.623 4.743 4.120 0.000 0.000 0.284 145 V C 0.958 177.020 176.094 -0.055 0.000 1.050 145 V CA 0.335 62.590 62.300 -0.075 0.000 0.981 145 V CB 1.257 33.033 31.823 -0.079 0.000 0.990 145 V HN 0.415 nan 8.190 nan 0.000 0.474 146 K N 5.232 125.606 120.400 -0.044 0.000 2.265 146 K HA 0.678 4.998 4.320 0.000 0.000 0.267 146 K C -0.875 175.709 176.600 -0.027 0.000 0.994 146 K CA -0.555 55.714 56.287 -0.030 0.000 0.860 146 K CB 1.066 33.553 32.500 -0.022 0.000 1.099 146 K HN 0.532 nan 8.250 nan 0.000 0.448 147 I N 3.205 123.764 120.570 -0.019 0.000 2.321 147 I HA 0.362 4.532 4.170 0.000 0.000 0.291 147 I C 1.172 177.294 176.117 0.008 0.000 0.998 147 I CA -1.110 60.186 61.300 -0.008 0.000 1.227 147 I CB 0.896 38.891 38.000 -0.008 0.000 1.368 147 I HN 0.821 nan 8.210 nan 0.000 0.466 148 G N 4.394 113.207 108.800 0.021 0.000 2.667 148 G HA2 0.376 4.337 3.960 0.000 0.000 0.250 148 G HA3 0.376 4.337 3.960 0.000 0.000 0.250 148 G C 0.277 175.204 174.900 0.045 0.000 1.212 148 G CA -0.380 44.739 45.100 0.032 0.000 0.874 148 G HN 0.778 nan 8.290 nan 0.000 0.561 149 K N 0.162 120.591 120.400 0.050 0.000 2.485 149 K HA 0.176 4.497 4.320 0.000 0.000 0.277 149 K C 1.119 177.774 176.600 0.091 0.000 0.990 149 K CA 0.449 56.778 56.287 0.071 0.000 0.994 149 K CB -0.308 32.234 32.500 0.071 0.000 0.906 149 K HN 0.957 nan 8.250 nan 0.000 0.488 150 N N -1.623 117.154 118.700 0.127 0.000 2.778 150 N HA -0.176 4.564 4.740 0.000 0.000 0.249 150 N C -0.136 175.459 175.510 0.141 0.000 1.069 150 N CA 0.993 54.126 53.050 0.138 0.000 0.831 150 N CB -2.672 35.870 38.487 0.092 0.000 1.142 150 N HN 0.688 nan 8.380 nan 0.000 0.573 151 C N 0.626 120.006 119.300 0.134 0.000 2.656 151 C HA 0.468 4.928 4.460 0.000 0.000 0.391 151 C C 0.937 176.055 174.990 0.214 0.000 1.300 151 C CA -0.477 58.631 59.018 0.150 0.000 2.302 151 C CB -0.448 27.354 27.740 0.103 0.000 2.655 151 C HN 0.356 nan 8.230 nan 0.000 0.656 152 F N 2.850 122.830 119.950 0.049 0.000 2.477 152 F HA 0.645 5.172 4.527 0.001 0.000 0.335 152 F C -0.890 174.899 175.800 -0.018 0.000 1.130 152 F CA -0.767 57.240 58.000 0.012 0.000 0.948 152 F CB 0.562 39.566 39.000 0.007 0.000 1.154 152 F HN 0.377 nan 8.300 nan 0.000 0.439 153 L N 6.844 127.655 121.223 -0.687 0.000 2.298 153 L HA 0.541 4.881 4.340 0.000 0.000 0.284 153 L C 0.737 177.000 176.870 -1.012 0.000 1.013 153 L CA -0.971 53.518 54.840 -0.585 0.000 0.824 153 L CB 1.099 42.973 42.059 -0.308 0.000 1.221 153 L HN 0.812 nan 8.230 nan 0.000 0.418 154 G N 2.728 111.096 108.800 -0.720 0.000 2.667 154 G HA2 0.249 4.209 3.960 0.000 0.000 0.250 154 G HA3 0.249 4.209 3.960 0.000 0.000 0.250 154 G C -0.009 174.727 174.900 -0.273 0.000 1.212 154 G CA -0.626 44.187 45.100 -0.479 0.000 0.874 154 G HN 0.695 nan 8.290 nan 0.000 0.561 155 I N 0.252 120.739 120.570 -0.138 0.000 2.996 155 I HA -0.182 3.988 4.170 0.000 0.000 0.310 155 I C 0.364 176.448 176.117 -0.055 0.000 1.225 155 I CA 0.437 61.694 61.300 -0.071 0.000 1.442 155 I CB 0.142 38.141 38.000 -0.002 0.000 1.334 155 I HN 0.671 nan 8.210 nan 0.000 0.550 156 N N 2.998 121.667 118.700 -0.053 0.000 2.753 156 N HA -0.202 4.538 4.740 0.000 0.000 0.251 156 N C -0.137 175.348 175.510 -0.041 0.000 1.097 156 N CA 1.203 54.232 53.050 -0.035 0.000 0.786 156 N CB -1.421 37.057 38.487 -0.015 0.000 1.137 156 N HN 0.833 nan 8.380 nan 0.000 0.566 157 S N -0.830 114.830 115.700 -0.067 0.000 2.645 157 S HA 0.757 5.228 4.470 0.000 0.000 0.266 157 S C 0.728 175.293 174.600 -0.059 0.000 1.258 157 S CA -0.058 58.106 58.200 -0.060 0.000 0.990 157 S CB 2.391 65.542 63.200 -0.081 0.000 0.967 157 S HN 0.775 nan 8.310 nan 0.000 0.556 158 C N -0.738 118.533 119.300 -0.049 0.000 3.239 158 C HA 0.844 5.304 4.460 0.000 0.000 0.317 158 C C -1.050 173.909 174.990 -0.053 0.000 1.310 158 C CA -0.796 58.192 59.018 -0.050 0.000 1.371 158 C CB 0.521 28.238 27.740 -0.038 0.000 1.714 158 C HN 0.783 nan 8.230 nan 0.000 0.473 159 V N 2.554 122.433 119.914 -0.058 0.000 2.487 159 V HA 0.498 4.618 4.120 0.000 0.000 0.298 159 V C -0.075 175.983 176.094 -0.060 0.000 1.028 159 V CA -0.313 61.948 62.300 -0.065 0.000 0.860 159 V CB 1.288 33.068 31.823 -0.073 0.000 0.991 159 V HN 0.876 nan 8.190 nan 0.000 0.427 160 L N 6.952 128.141 121.223 -0.057 0.000 2.476 160 L HA 0.325 4.665 4.340 0.000 0.000 0.264 160 L C -2.037 174.801 176.870 -0.054 0.000 1.224 160 L CA -0.905 53.906 54.840 -0.049 0.000 0.821 160 L CB -0.150 41.883 42.059 -0.043 0.000 1.101 160 L HN 0.433 nan 8.230 nan 0.000 0.488 161 P HA 0.077 nan 4.420 nan 0.000 0.267 161 P C -0.273 176.998 177.300 -0.049 0.000 1.200 161 P CA 0.213 63.281 63.100 -0.054 0.000 0.772 161 P CB 0.278 31.960 31.700 -0.030 0.000 0.855 162 N N -1.445 117.221 118.700 -0.056 0.000 2.909 162 N HA -0.161 4.579 4.740 0.000 0.000 0.242 162 N C -0.392 175.091 175.510 -0.045 0.000 0.975 162 N CA 0.827 53.852 53.050 -0.042 0.000 0.921 162 N CB -1.847 36.626 38.487 -0.024 0.000 1.112 162 N HN 0.378 nan 8.380 nan 0.000 0.581 163 L N 0.312 121.502 121.223 -0.056 0.000 2.421 163 L HA 0.508 4.848 4.340 0.000 0.000 0.263 163 L C 0.903 177.736 176.870 -0.061 0.000 1.122 163 L CA -0.330 54.472 54.840 -0.063 0.000 0.804 163 L CB 1.534 43.546 42.059 -0.079 0.000 1.150 163 L HN 0.024 nan 8.230 nan 0.000 0.457 164 S N 1.517 117.179 115.700 -0.064 0.000 2.502 164 S HA 0.610 5.081 4.470 0.000 0.000 0.304 164 S C -1.151 173.408 174.600 -0.070 0.000 1.097 164 S CA -0.584 57.584 58.200 -0.053 0.000 1.045 164 S CB 1.310 64.488 63.200 -0.036 0.000 1.019 164 S HN 0.392 nan 8.310 nan 0.000 0.481 165 L N 5.238 126.429 121.223 -0.054 0.000 2.305 165 L HA 0.804 5.145 4.340 0.000 0.000 0.284 165 L C 0.271 177.145 176.870 0.007 0.000 1.013 165 L CA -0.233 54.577 54.840 -0.050 0.000 0.819 165 L CB 0.998 43.030 42.059 -0.045 0.000 1.227 165 L HN 0.826 nan 8.230 nan 0.000 0.417 166 A N 3.562 126.402 122.820 0.033 0.000 2.561 166 A HA 0.141 4.461 4.320 0.000 0.000 0.234 166 A C -0.033 177.596 177.584 0.076 0.000 1.055 166 A CA -0.179 51.894 52.037 0.061 0.000 0.756 166 A CB -0.337 18.716 19.000 0.089 0.000 0.986 166 A HN 0.776 nan 8.150 nan 0.000 0.505 167 D N 1.533 121.968 120.400 0.059 0.000 2.601 167 D HA 0.072 4.712 4.640 0.000 0.000 0.229 167 D C 0.328 176.671 176.300 0.073 0.000 1.140 167 D CA 1.621 55.658 54.000 0.061 0.000 0.862 167 D CB 0.144 40.972 40.800 0.046 0.000 1.192 167 D HN 0.581 nan 8.370 nan 0.000 0.480 168 D N -0.081 120.365 120.400 0.076 0.000 2.870 168 D HA -0.162 4.478 4.640 0.000 0.000 0.228 168 D C -0.538 175.814 176.300 0.086 0.000 1.147 168 D CA 0.774 54.816 54.000 0.070 0.000 0.757 168 D CB -1.353 39.472 40.800 0.042 0.000 1.091 168 D HN 0.161 nan 8.370 nan 0.000 0.429 169 S N -0.376 115.401 115.700 0.129 0.000 2.651 169 S HA 0.732 5.202 4.470 0.000 0.000 0.291 169 S C 0.638 175.351 174.600 0.189 0.000 1.141 169 S CA -0.588 57.720 58.200 0.179 0.000 1.027 169 S CB 2.105 65.496 63.200 0.318 0.000 1.043 169 S HN 0.154 nan 8.310 nan 0.000 0.530 170 I N 2.005 122.688 120.570 0.188 0.000 2.465 170 I HA 0.391 4.561 4.170 0.000 0.000 0.291 170 I C -1.281 175.001 176.117 0.274 0.000 1.014 170 I CA -0.731 60.708 61.300 0.232 0.000 1.093 170 I CB 1.711 39.804 38.000 0.154 0.000 1.267 170 I HN 0.312 nan 8.210 nan 0.000 0.431 171 L N 6.195 127.561 121.223 0.239 0.000 2.298 171 L HA 0.675 5.015 4.340 0.000 0.000 0.284 171 L C 0.366 177.317 176.870 0.135 0.000 1.013 171 L CA 0.036 54.987 54.840 0.187 0.000 0.824 171 L CB 1.293 43.400 42.059 0.080 0.000 1.221 171 L HN 0.625 nan 8.230 nan 0.000 0.418 172 G N 3.088 111.972 108.800 0.140 0.000 2.594 172 G HA2 0.388 4.349 3.960 0.000 0.000 0.243 172 G HA3 0.388 4.349 3.960 0.000 0.000 0.243 172 G C 0.220 175.163 174.900 0.072 0.000 1.229 172 G CA -0.175 45.001 45.100 0.127 0.000 0.843 172 G HN 0.997 nan 8.290 nan 0.000 0.578 173 G N -1.176 107.674 108.800 0.083 0.000 2.321 173 G HA2 0.488 4.448 3.960 0.000 0.000 0.237 173 G HA3 0.488 4.448 3.960 0.000 0.000 0.237 173 G C 1.338 176.251 174.900 0.023 0.000 1.282 173 G CA 0.681 45.803 45.100 0.036 0.000 0.886 173 G HN 2.023 nan 8.290 nan 0.000 0.528 174 G N 0.672 109.473 108.800 0.001 0.000 2.184 174 G HA2 0.095 4.056 3.960 0.000 0.000 0.264 174 G HA3 0.095 4.056 3.960 0.000 0.000 0.264 174 G C 0.743 175.647 174.900 0.006 0.000 0.975 174 G CA 0.877 45.979 45.100 0.003 0.000 0.642 174 G HN 1.987 nan 8.290 nan 0.000 0.536 175 A N -0.198 122.629 122.820 0.012 0.000 2.340 175 A HA 0.736 5.056 4.320 0.000 0.000 0.268 175 A C 0.426 178.012 177.584 0.003 0.000 1.100 175 A CA 0.853 52.903 52.037 0.021 0.000 0.803 175 A CB 0.732 19.763 19.000 0.052 0.000 1.043 175 A HN 0.723 nan 8.150 nan 0.000 0.488 176 T N 2.687 117.242 114.554 0.002 0.000 2.809 176 T HA 0.393 4.743 4.350 0.000 0.000 0.296 176 T C -0.527 174.157 174.700 -0.027 0.000 1.015 176 T CA -0.155 61.936 62.100 -0.015 0.000 0.954 176 T CB 0.494 69.354 68.868 -0.013 0.000 0.950 176 T HN 0.478 nan 8.240 nan 0.000 0.450 177 L N 5.867 127.059 121.223 -0.051 0.000 2.315 177 L HA 0.374 4.714 4.340 0.000 0.000 0.283 177 L C 1.009 177.828 176.870 -0.085 0.000 1.089 177 L CA 0.236 55.019 54.840 -0.094 0.000 0.833 177 L CB 0.709 42.684 42.059 -0.140 0.000 1.170 177 L HN 0.572 nan 8.230 nan 0.000 0.442 178 V N 0.705 120.570 119.914 -0.081 0.000 3.605 178 V HA 0.552 4.672 4.120 0.000 0.000 0.284 178 V C 0.522 176.575 176.094 -0.068 0.000 1.386 178 V CA 0.684 62.947 62.300 -0.061 0.000 1.053 178 V CB -0.688 31.112 31.823 -0.038 0.000 0.857 178 V HN 0.630 nan 8.190 nan 0.000 0.436 179 K N 0.292 120.633 120.400 -0.098 0.000 2.477 179 K HA 0.613 4.933 4.320 0.000 0.000 0.255 179 K C -0.438 176.082 176.600 -0.132 0.000 0.952 179 K CA -0.604 55.626 56.287 -0.094 0.000 0.826 179 K CB 0.371 32.827 32.500 -0.074 0.000 1.331 179 K HN 0.449 nan 8.250 nan 0.000 0.437 180 N N 1.892 120.531 118.700 -0.100 0.000 2.407 180 N HA 0.062 4.803 4.740 0.000 0.000 0.250 180 N C -0.669 174.760 175.510 -0.134 0.000 1.236 180 N CA 0.255 53.243 53.050 -0.104 0.000 0.879 180 N CB 0.451 38.901 38.487 -0.062 0.000 1.088 180 N HN 0.486 nan 8.380 nan 0.000 0.450 181 Q N 1.725 121.431 119.800 -0.158 0.000 2.401 181 Q HA 0.074 4.414 4.340 0.000 0.000 0.260 181 Q C -0.355 175.628 176.000 -0.029 0.000 1.034 181 Q CA -0.278 55.442 55.803 -0.139 0.000 0.737 181 Q CB 1.578 30.090 28.738 -0.376 0.000 1.227 181 Q HN 0.653 nan 8.270 nan 0.000 0.488 182 D N 2.248 122.652 120.400 0.006 0.000 2.234 182 D HA -0.088 4.552 4.640 0.000 0.000 0.205 182 D C -0.428 175.903 176.300 0.051 0.000 0.962 182 D CA 1.099 55.112 54.000 0.022 0.000 0.855 182 D CB 0.722 41.532 40.800 0.016 0.000 0.951 182 D HN 0.398 nan 8.370 nan 0.000 0.500 183 E N 0.395 120.647 120.200 0.088 0.000 2.183 183 E HA 0.164 4.515 4.350 0.000 0.000 0.271 183 E C -0.398 176.310 176.600 0.179 0.000 0.919 183 E CA -0.929 55.534 56.400 0.106 0.000 0.781 183 E CB 1.701 31.455 29.700 0.090 0.000 1.140 183 E HN 0.180 nan 8.360 nan 0.000 0.402 184 K N 1.064 121.543 120.400 0.132 0.000 2.440 184 K HA 0.398 4.718 4.320 0.000 0.000 0.270 184 K C 0.131 176.776 176.600 0.076 0.000 0.980 184 K CA -0.074 56.300 56.287 0.145 0.000 0.953 184 K CB 0.578 33.124 32.500 0.076 0.000 0.925 184 K HN 0.586 nan 8.250 nan 0.000 0.497 185 G N 0.020 108.794 108.800 -0.043 0.000 2.430 185 G HA2 0.369 4.329 3.960 0.000 0.000 0.300 185 G HA3 0.369 4.329 3.960 0.000 0.000 0.300 185 G C -1.795 172.689 174.900 -0.692 0.000 1.330 185 G CA -0.857 43.941 45.100 -0.504 0.000 0.813 185 G HN 0.460 nan 8.290 nan 0.000 0.487 186 V N 0.712 120.147 119.914 -0.797 0.000 2.350 186 V HA 0.575 4.696 4.120 0.000 0.000 0.285 186 V C -1.203 174.534 176.094 -0.595 0.000 1.014 186 V CA -0.475 61.540 62.300 -0.476 0.000 0.831 186 V CB 0.645 32.336 31.823 -0.221 0.000 1.000 186 V HN 0.481 nan 8.190 nan 0.000 0.433 187 F N 4.911 124.877 119.950 0.028 0.000 2.402 187 F HA 0.695 5.223 4.527 0.000 0.000 0.355 187 F C 0.177 175.989 175.800 0.020 0.000 1.123 187 F CA -0.922 57.089 58.000 0.018 0.000 1.021 187 F CB 1.833 40.841 39.000 0.012 0.000 1.160 187 F HN 0.387 nan 8.300 nan 0.000 0.451 188 V N 0.265 120.264 119.914 0.141 0.000 2.815 188 V HA 1.041 5.161 4.120 0.000 0.000 0.314 188 V C 0.081 176.220 176.094 0.076 0.000 1.064 188 V CA -0.649 61.704 62.300 0.087 0.000 0.952 188 V CB 1.261 33.110 31.823 0.043 0.000 1.020 188 V HN 0.776 nan 8.190 nan 0.000 0.439 189 G N 0.903 109.736 108.800 0.056 0.000 2.583 189 G HA2 0.571 4.532 3.960 0.000 0.000 0.280 189 G HA3 0.571 4.532 3.960 0.000 0.000 0.280 189 G C -0.753 174.165 174.900 0.031 0.000 1.376 189 G CA -0.801 44.323 45.100 0.041 0.000 1.043 189 G HN 1.010 nan 8.290 nan 0.000 0.538 190 V N 2.573 122.501 119.914 0.023 0.000 2.364 190 V HA 0.297 4.418 4.120 0.000 0.000 0.272 190 V C -1.397 174.707 176.094 0.016 0.000 1.036 190 V CA -1.013 61.297 62.300 0.018 0.000 0.880 190 V CB 0.806 32.638 31.823 0.015 0.000 0.991 190 V HN 0.650 nan 8.190 nan 0.000 0.460 191 P HA 0.319 nan 4.420 nan 0.000 0.272 191 P C -0.227 177.080 177.300 0.011 0.000 1.230 191 P CA -0.298 62.810 63.100 0.014 0.000 0.788 191 P CB 0.690 32.398 31.700 0.013 0.000 0.949 192 A N 0.983 123.810 122.820 0.011 0.000 2.531 192 A HA 0.475 4.795 4.320 0.000 0.000 0.236 192 A C 0.604 178.192 177.584 0.008 0.000 1.062 192 A CA 0.270 52.312 52.037 0.009 0.000 0.760 192 A CB -0.595 18.410 19.000 0.009 0.000 0.995 192 A HN 0.836 nan 8.150 nan 0.000 0.501 193 K N 2.475 122.878 120.400 0.007 0.000 2.345 193 K HA 0.585 4.905 4.320 0.000 0.000 0.255 193 K C 0.004 176.607 176.600 0.005 0.000 0.934 193 K CA -0.675 55.616 56.287 0.005 0.000 0.801 193 K CB 0.860 33.363 32.500 0.005 0.000 1.137 193 K HN 0.994 nan 8.250 nan 0.000 0.424 194 R N 2.911 123.413 120.500 0.004 0.000 2.502 194 R HA 0.144 4.484 4.340 0.000 0.000 0.292 194 R C 0.120 176.422 176.300 0.003 0.000 0.998 194 R CA 0.125 56.227 56.100 0.004 0.000 1.056 194 R CB -0.016 30.286 30.300 0.003 0.000 0.939 194 R HN 0.768 nan 8.270 nan 0.000 0.411 195 M N 0.000 119.602 119.600 0.003 0.000 2.572 195 M HA 0.000 4.480 4.480 0.000 0.000 0.227 195 M CA 0.000 55.302 55.300 0.003 0.000 0.988 195 M CB 0.000 32.602 32.600 0.003 0.000 1.302 195 M HN 0.000 nan 8.290 nan 0.000 0.411