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 2ggq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAFILAAGS GERLEPITHT RPKAFVPILS KPLIEYQIEY LRKcGIRDIT DATA SEQUENCE VIVSSKNKEY FEKKLKEISI VTQKDDIKGT GAAILSAKFN DEALIIYGDL DATA SEQUENCE FFSNEKEIcN IITLKENAII GVKVSNPKDY GVLVLDNQNN LSKIIEKPEI DATA SEQUENCE PPSNLINAGI YKLNSDIFTY LDKISISERG ELELTDAINL MAKDHRVKVI DATA SEQUENCE EYEGYWMDIG KPWNIIDVNK WALDNLVFSQ NLGNVEDNVK IKGKVIIEED DATA SEQUENCE AEIKSGTYIE GPVYIGKGSE IGPNSYLRPY TILVEKNKIG ASVEVKESVI DATA SEQUENCE MEGSKIPHLS YVGDSVIAED VNFGAGTLIA NLRFDEKEVK VNVKGKRISS DATA SEQUENCE GRRKLGAFIG GHVRTGINVT ILPGVKIGAY ARIYPGAVVN RDVGYGEFFK DATA SEQUENCE V 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 K N 1.651 122.025 120.400 -0.044 0.000 2.098 2 K HA 0.921 5.271 4.320 0.049 0.000 0.258 2 K C -0.296 176.181 176.600 -0.204 0.000 0.973 2 K CA -0.540 55.659 56.287 -0.146 0.000 0.898 2 K CB 1.880 34.297 32.500 -0.137 0.000 1.057 2 K HN 0.667 nan 8.250 nan 0.000 0.447 3 A N 2.058 124.670 122.820 -0.346 0.000 2.374 3 A HA 0.755 5.104 4.320 0.049 0.000 0.317 3 A C -1.449 175.819 177.584 -0.526 0.000 1.094 3 A CA -0.667 51.219 52.037 -0.252 0.000 0.765 3 A CB 0.504 19.436 19.000 -0.113 0.000 1.268 3 A HN 0.568 nan 8.150 nan 0.000 0.438 4 F N 1.270 121.210 119.950 -0.017 0.000 2.518 4 F HA 0.516 5.072 4.527 0.049 0.000 0.323 4 F C -0.056 175.777 175.800 0.055 0.000 1.129 4 F CA -0.344 57.674 58.000 0.029 0.000 0.920 4 F CB 1.911 40.942 39.000 0.052 0.000 1.160 4 F HN 0.339 nan 8.300 nan 0.000 0.440 5 I N 4.816 125.499 120.570 0.187 0.000 2.304 5 I HA 0.248 4.448 4.170 0.049 0.000 0.291 5 I C -0.564 175.651 176.117 0.164 0.000 1.018 5 I CA -0.512 60.883 61.300 0.159 0.000 1.260 5 I CB 0.993 39.053 38.000 0.100 0.000 1.390 5 I HN 0.409 nan 8.210 nan 0.000 0.475 6 L N 6.952 128.301 121.223 0.211 0.000 2.312 6 L HA 0.401 4.771 4.340 0.049 0.000 0.287 6 L C 0.818 177.749 176.870 0.101 0.000 1.091 6 L CA -0.053 54.889 54.840 0.171 0.000 0.846 6 L CB 0.545 42.754 42.059 0.250 0.000 1.219 6 L HN 0.749 nan 8.230 nan 0.000 0.439 7 A N 2.666 125.501 122.820 0.025 0.000 2.676 7 A HA 0.585 4.935 4.320 0.049 0.000 0.297 7 A C 1.096 178.670 177.584 -0.017 0.000 1.132 7 A CA 0.109 52.154 52.037 0.013 0.000 0.972 7 A CB 0.377 19.377 19.000 -0.000 0.000 1.197 7 A HN 0.680 nan 8.150 nan 0.000 0.524 8 A N -0.156 122.651 122.820 -0.021 0.000 2.545 8 A HA 0.565 4.914 4.320 0.049 0.000 0.277 8 A C 1.083 178.659 177.584 -0.012 0.000 1.301 8 A CA 0.351 52.377 52.037 -0.019 0.000 0.935 8 A CB -0.479 18.506 19.000 -0.025 0.000 1.093 8 A HN 0.765 nan 8.150 nan 0.000 0.519 9 G N -0.351 108.438 108.800 -0.019 0.000 2.594 9 G HA2 0.332 4.321 3.960 0.049 0.000 0.243 9 G HA3 0.332 4.321 3.960 0.049 0.000 0.243 9 G C 1.026 175.915 174.900 -0.018 0.000 1.229 9 G CA 0.415 45.492 45.100 -0.037 0.000 0.843 9 G HN 0.611 nan 8.290 nan 0.000 0.578 10 S N -0.121 115.562 115.700 -0.028 0.000 2.489 10 S HA 0.147 4.646 4.470 0.049 0.000 0.228 10 S C 2.067 176.653 174.600 -0.024 0.000 0.995 10 S CA 0.849 59.038 58.200 -0.019 0.000 0.934 10 S CB -0.127 63.060 63.200 -0.022 0.000 0.771 10 S HN 2.175 nan 8.310 nan 0.000 0.522 11 G N 1.560 110.334 108.800 -0.043 0.000 2.233 11 G HA2 -0.351 3.639 3.960 0.049 0.000 0.270 11 G HA3 -0.351 3.639 3.960 0.049 0.000 0.270 11 G C 0.509 175.367 174.900 -0.069 0.000 1.011 11 G CA 0.739 45.803 45.100 -0.060 0.000 0.762 11 G HN 0.604 nan 8.290 nan 0.000 0.511 12 E N -0.585 119.581 120.200 -0.056 0.000 2.110 12 E HA -0.091 4.289 4.350 0.049 0.000 0.193 12 E C 2.625 179.174 176.600 -0.084 0.000 0.988 12 E CA 1.066 57.437 56.400 -0.048 0.000 0.804 12 E CB -0.106 29.578 29.700 -0.027 0.000 0.745 12 E HN 0.637 nan 8.360 nan 0.000 0.458 13 R N 0.000 120.431 120.500 -0.115 0.000 2.285 13 R HA -0.052 4.318 4.340 0.049 0.000 0.213 13 R C 1.411 177.565 176.300 -0.244 0.000 1.068 13 R CA 0.396 56.397 56.100 -0.166 0.000 1.004 13 R CB 0.031 30.219 30.300 -0.185 0.000 0.873 13 R HN 0.068 nan 8.270 nan 0.000 0.467 14 L N 0.987 122.077 121.223 -0.222 0.000 2.700 14 L HA 0.170 4.539 4.340 0.049 0.000 0.234 14 L C -0.141 176.578 176.870 -0.251 0.000 1.156 14 L CA 0.249 54.926 54.840 -0.271 0.000 0.946 14 L CB 0.175 42.096 42.059 -0.230 0.000 1.216 14 L HN -0.028 nan 8.230 nan 0.000 0.493 15 E N 1.078 121.142 120.200 -0.226 0.000 2.398 15 E HA 0.049 4.428 4.350 0.049 0.000 0.263 15 E C -1.569 174.867 176.600 -0.273 0.000 1.046 15 E CA -1.163 55.054 56.400 -0.306 0.000 0.908 15 E CB 0.483 30.042 29.700 -0.234 0.000 0.963 15 E HN 0.078 nan 8.360 nan 0.000 0.431 16 P HA 0.021 nan 4.420 nan 0.000 0.255 16 P C 0.798 177.887 177.300 -0.352 0.000 1.248 16 P CA 0.312 63.053 63.100 -0.598 0.000 0.807 16 P CB 0.207 31.773 31.700 -0.224 0.000 1.150 17 I N 1.548 122.001 120.570 -0.195 0.000 2.151 17 I HA -0.221 3.978 4.170 0.049 0.000 0.243 17 I C 2.209 178.285 176.117 -0.068 0.000 1.080 17 I CA 2.297 63.536 61.300 -0.101 0.000 1.339 17 I CB -1.750 36.187 38.000 -0.105 0.000 1.039 17 I HN 0.060 nan 8.210 nan 0.000 0.409 18 T N -3.264 111.229 114.554 -0.102 0.000 3.163 18 T HA -0.110 4.269 4.350 0.049 0.000 0.260 18 T C 1.603 176.348 174.700 0.074 0.000 1.156 18 T CA 0.811 62.888 62.100 -0.038 0.000 1.072 18 T CB -0.956 67.880 68.868 -0.053 0.000 0.937 18 T HN 0.482 nan 8.240 nan 0.000 0.528 19 H N 1.486 120.591 119.070 0.058 0.000 2.421 19 H HA -0.037 4.548 4.556 0.049 0.000 0.298 19 H C 2.360 177.784 175.328 0.159 0.000 1.087 19 H CA 1.375 57.492 56.048 0.115 0.000 1.330 19 H CB 0.263 30.211 29.762 0.310 0.000 1.388 19 H HN 0.637 nan 8.280 nan 0.000 0.526 20 T N -2.066 112.646 114.554 0.263 0.000 3.016 20 T HA 0.151 4.531 4.350 0.049 0.000 0.271 20 T C 0.505 175.250 174.700 0.075 0.000 0.968 20 T CA -0.618 61.623 62.100 0.236 0.000 0.891 20 T CB 0.483 69.532 68.868 0.301 0.000 1.149 20 T HN 0.302 nan 8.240 nan 0.000 0.524 21 R N 0.158 120.622 120.500 -0.059 0.000 2.707 21 R HA 0.713 5.082 4.340 0.049 0.000 0.272 21 R C -3.585 172.550 176.300 -0.275 0.000 1.011 21 R CA -2.091 53.806 56.100 -0.338 0.000 0.893 21 R CB 0.472 30.680 30.300 -0.152 0.000 1.233 21 R HN -0.144 nan 8.270 nan 0.000 0.464 22 P HA 0.018 nan 4.420 nan 0.000 0.269 22 P C -0.135 177.154 177.300 -0.019 0.000 1.215 22 P CA -0.407 62.639 63.100 -0.090 0.000 0.780 22 P CB 0.913 32.625 31.700 0.020 0.000 0.898 23 K N 2.611 123.010 120.400 -0.002 0.000 2.160 23 K HA -0.224 4.126 4.320 0.049 0.000 0.206 23 K C 1.665 178.239 176.600 -0.043 0.000 1.047 23 K CA 1.796 58.064 56.287 -0.032 0.000 0.930 23 K CB -0.666 31.807 32.500 -0.044 0.000 0.720 23 K HN 0.452 nan 8.250 nan 0.000 0.450 24 A N -0.101 122.695 122.820 -0.041 0.000 2.125 24 A HA -0.072 4.278 4.320 0.049 0.000 0.219 24 A C 1.212 178.543 177.584 -0.422 0.000 1.156 24 A CA 0.948 52.867 52.037 -0.196 0.000 0.671 24 A CB -0.428 18.495 19.000 -0.127 0.000 0.794 24 A HN 0.385 nan 8.150 nan 0.000 0.459 25 F N -0.899 118.992 119.950 -0.098 0.000 2.641 25 F HA 0.235 4.792 4.527 0.049 0.000 0.302 25 F C 0.627 176.398 175.800 -0.048 0.000 1.098 25 F CA -0.524 57.433 58.000 -0.071 0.000 1.318 25 F CB 0.137 39.090 39.000 -0.077 0.000 1.035 25 F HN -0.184 nan 8.300 nan 0.000 0.551 26 V N 4.591 124.530 119.914 0.041 0.000 2.557 26 V HA 0.006 4.156 4.120 0.049 0.000 0.301 26 V C -1.783 174.312 176.094 0.002 0.000 1.026 26 V CA -1.115 61.183 62.300 -0.004 0.000 1.137 26 V CB 0.189 31.972 31.823 -0.066 0.000 0.917 26 V HN -0.034 nan 8.190 nan 0.000 0.484 27 P HA 0.421 nan 4.420 nan 0.000 0.284 27 P C -0.865 176.399 177.300 -0.061 0.000 1.253 27 P CA -0.303 62.798 63.100 0.002 0.000 0.800 27 P CB 0.964 32.665 31.700 0.001 0.000 0.961 28 I N 4.147 124.693 120.570 -0.040 0.000 2.411 28 I HA 0.220 4.420 4.170 0.049 0.000 0.284 28 I C 1.028 177.089 176.117 -0.093 0.000 1.012 28 I CA -0.539 60.664 61.300 -0.161 0.000 1.119 28 I CB 0.742 38.498 38.000 -0.407 0.000 1.261 28 I HN 0.389 nan 8.210 nan 0.000 0.448 29 L N 3.278 124.348 121.223 -0.255 0.000 6.032 29 L HA -0.417 3.953 4.340 0.049 0.000 0.053 29 L C 1.782 178.469 176.870 -0.304 0.000 2.286 29 L CA 1.486 56.002 54.840 -0.539 0.000 1.682 29 L CB -1.347 40.280 42.059 -0.720 0.000 2.737 29 L HN 0.766 nan 8.230 nan 0.000 0.986 30 S N -0.474 115.092 115.700 -0.222 0.000 2.496 30 S HA 0.106 4.606 4.470 0.049 0.000 0.224 30 S C 0.465 175.069 174.600 0.006 0.000 0.996 30 S CA 0.576 58.775 58.200 -0.001 0.000 0.927 30 S CB -0.126 63.146 63.200 0.120 0.000 0.774 30 S HN 0.449 nan 8.310 nan 0.000 0.524 31 K N 2.357 122.758 120.400 0.002 0.000 2.203 31 K HA 0.512 4.862 4.320 0.049 0.000 0.251 31 K C -3.067 173.594 176.600 0.100 0.000 0.944 31 K CA -2.686 53.587 56.287 -0.024 0.000 0.829 31 K CB 1.310 33.639 32.500 -0.284 0.000 1.125 31 K HN 0.065 nan 8.250 nan 0.000 0.430 32 P HA -0.037 nan 4.420 nan 0.000 0.274 32 P C 0.717 178.094 177.300 0.128 0.000 1.231 32 P CA -0.519 62.647 63.100 0.110 0.000 0.790 32 P CB 0.618 32.419 31.700 0.168 0.000 0.951 33 L N 3.784 125.053 121.223 0.077 0.000 2.010 33 L HA -0.225 4.145 4.340 0.049 0.000 0.219 33 L C 2.235 179.123 176.870 0.030 0.000 1.077 33 L CA 1.873 56.757 54.840 0.074 0.000 0.773 33 L CB -1.551 40.486 42.059 -0.038 0.000 0.892 33 L HN 0.432 nan 8.230 nan 0.000 0.436 34 I N -0.754 119.736 120.570 -0.133 0.000 2.361 34 I HA -0.310 3.890 4.170 0.049 0.000 0.251 34 I C 2.479 178.534 176.117 -0.104 0.000 1.133 34 I CA 1.686 62.893 61.300 -0.155 0.000 1.413 34 I CB -0.108 37.701 38.000 -0.318 0.000 1.073 34 I HN 0.607 nan 8.210 nan 0.000 0.424 35 E N -0.133 120.009 120.200 -0.097 0.000 2.150 35 E HA -0.270 4.110 4.350 0.049 0.000 0.193 35 E C 1.996 178.451 176.600 -0.241 0.000 0.985 35 E CA 1.386 57.703 56.400 -0.139 0.000 0.814 35 E CB -0.295 29.323 29.700 -0.136 0.000 0.752 35 E HN 0.602 nan 8.360 nan 0.000 0.466 36 Y N 1.215 121.358 120.300 -0.261 0.000 2.145 36 Y HA -0.204 4.375 4.550 0.049 0.000 0.286 36 Y C 2.560 178.009 175.900 -0.752 0.000 1.145 36 Y CA 1.827 59.609 58.100 -0.530 0.000 1.148 36 Y CB -0.341 37.828 38.460 -0.485 0.000 0.981 36 Y HN 0.109 nan 8.280 nan 0.000 0.507 37 Q N -0.065 119.569 119.800 -0.277 0.000 2.061 37 Q HA -0.216 4.154 4.340 0.049 0.000 0.204 37 Q C 2.314 178.284 176.000 -0.049 0.000 0.984 37 Q CA 2.094 57.816 55.803 -0.134 0.000 0.846 37 Q CB -0.419 28.310 28.738 -0.014 0.000 0.902 37 Q HN 0.535 nan 8.270 nan 0.000 0.421 38 I N 0.616 121.145 120.570 -0.069 0.000 2.226 38 I HA -0.271 3.929 4.170 0.049 0.000 0.245 38 I C 2.526 178.624 176.117 -0.032 0.000 1.100 38 I CA 1.101 62.383 61.300 -0.031 0.000 1.374 38 I CB -0.279 37.702 38.000 -0.032 0.000 1.057 38 I HN 0.299 nan 8.210 nan 0.000 0.413 39 E N 0.534 120.670 120.200 -0.106 0.000 2.038 39 E HA -0.263 4.116 4.350 0.049 0.000 0.195 39 E C 2.337 178.970 176.600 0.054 0.000 1.000 39 E CA 1.753 58.100 56.400 -0.088 0.000 0.803 39 E CB -0.088 29.480 29.700 -0.220 0.000 0.750 39 E HN 0.391 nan 8.360 nan 0.000 0.448 40 Y N 0.819 121.129 120.300 0.017 0.000 2.097 40 Y HA -0.222 4.358 4.550 0.049 0.000 0.282 40 Y C 2.415 178.351 175.900 0.059 0.000 1.152 40 Y CA 0.941 59.072 58.100 0.052 0.000 1.136 40 Y CB -0.964 37.548 38.460 0.087 0.000 0.975 40 Y HN 0.106 nan 8.280 nan 0.000 0.498 41 L N -0.437 120.920 121.223 0.224 0.000 1.990 41 L HA -0.309 4.061 4.340 0.049 0.000 0.213 41 L C 2.617 179.534 176.870 0.078 0.000 1.072 41 L CA 1.753 56.667 54.840 0.124 0.000 0.755 41 L CB -0.590 41.516 42.059 0.078 0.000 0.889 41 L HN 0.143 nan 8.230 nan 0.000 0.432 42 R N 0.070 120.606 120.500 0.061 0.000 2.091 42 R HA -0.186 4.184 4.340 0.049 0.000 0.238 42 R C 2.300 178.630 176.300 0.050 0.000 1.136 42 R CA 1.410 57.533 56.100 0.039 0.000 0.959 42 R CB -0.245 30.069 30.300 0.022 0.000 0.856 42 R HN 0.314 nan 8.270 nan 0.000 0.437 43 K N -0.295 120.152 120.400 0.078 0.000 2.211 43 K HA -0.125 4.225 4.320 0.049 0.000 0.204 43 K C 1.505 178.142 176.600 0.062 0.000 1.047 43 K CA 1.086 57.421 56.287 0.080 0.000 0.935 43 K CB 0.012 32.586 32.500 0.124 0.000 0.728 43 K HN 0.228 nan 8.250 nan 0.000 0.452 44 c N 0.228 118.866 118.600 0.064 0.000 2.673 44 c HA 0.251 4.850 4.570 0.049 0.000 0.274 44 c C 1.192 175.298 174.090 0.026 0.000 1.276 44 c CA 0.074 56.427 56.329 0.041 0.000 1.701 44 c CB -0.830 41.704 42.510 0.041 0.000 1.836 44 c HN 0.743 nan 8.230 nan 0.000 0.596 45 G N 1.353 110.169 108.800 0.026 0.000 2.149 45 G HA2 -0.230 3.760 3.960 0.049 0.000 0.235 45 G HA3 -0.230 3.760 3.960 0.049 0.000 0.235 45 G C -0.210 174.695 174.900 0.009 0.000 1.018 45 G CA -0.251 44.858 45.100 0.016 0.000 0.728 45 G HN 0.566 nan 8.290 nan 0.000 0.508 46 I N 0.413 120.989 120.570 0.010 0.000 2.328 46 I HA 0.443 4.642 4.170 0.049 0.000 0.287 46 I C 1.268 177.379 176.117 -0.011 0.000 1.012 46 I CA -1.036 60.261 61.300 -0.006 0.000 1.195 46 I CB 1.212 39.206 38.000 -0.010 0.000 1.350 46 I HN 0.001 nan 8.210 nan 0.000 0.464 47 R N 2.301 122.789 120.500 -0.021 0.000 2.369 47 R HA 0.127 4.497 4.340 0.049 0.000 0.210 47 R C 0.012 176.289 176.300 -0.039 0.000 0.881 47 R CA -0.057 56.030 56.100 -0.020 0.000 1.031 47 R CB 0.234 30.528 30.300 -0.010 0.000 1.184 47 R HN 0.496 nan 8.270 nan 0.000 0.581 48 D N 1.972 122.337 120.400 -0.058 0.000 2.453 48 D HA 0.216 4.886 4.640 0.049 0.000 0.223 48 D C -0.588 175.611 176.300 -0.168 0.000 1.183 48 D CA -0.049 53.897 54.000 -0.090 0.000 0.933 48 D CB -0.142 40.611 40.800 -0.078 0.000 1.038 48 D HN 0.055 nan 8.370 nan 0.000 0.513 49 I N 2.045 122.529 120.570 -0.144 0.000 2.404 49 I HA 0.243 4.443 4.170 0.049 0.000 0.293 49 I C 0.262 176.271 176.117 -0.180 0.000 0.992 49 I CA -0.544 60.650 61.300 -0.177 0.000 1.149 49 I CB 2.233 40.185 38.000 -0.079 0.000 1.315 49 I HN 0.011 nan 8.210 nan 0.000 0.446 50 T N 5.268 119.655 114.554 -0.278 0.000 2.824 50 T HA 0.486 4.865 4.350 0.049 0.000 0.282 50 T C -0.388 174.305 174.700 -0.012 0.000 0.993 50 T CA -0.484 61.533 62.100 -0.139 0.000 0.967 50 T CB 1.850 70.613 68.868 -0.174 0.000 0.960 50 T HN 0.171 nan 8.240 nan 0.000 0.441 51 V N 4.595 124.518 119.914 0.015 0.000 2.427 51 V HA 0.485 4.635 4.120 0.049 0.000 0.286 51 V C 0.027 176.094 176.094 -0.045 0.000 1.034 51 V CA -0.856 61.435 62.300 -0.015 0.000 0.893 51 V CB 1.231 33.002 31.823 -0.086 0.000 0.982 51 V HN 0.791 nan 8.190 nan 0.000 0.452 52 I N 5.742 126.307 120.570 -0.009 0.000 2.315 52 I HA 0.523 4.723 4.170 0.049 0.000 0.291 52 I C -0.024 175.999 176.117 -0.157 0.000 1.006 52 I CA -0.361 60.925 61.300 -0.024 0.000 1.265 52 I CB 1.520 39.562 38.000 0.070 0.000 1.387 52 I HN 0.590 nan 8.210 nan 0.000 0.475 53 V N 2.342 122.137 119.914 -0.199 0.000 3.074 53 V HA 0.688 4.837 4.120 0.049 0.000 0.314 53 V C 0.112 176.154 176.094 -0.086 0.000 1.117 53 V CA -0.803 61.334 62.300 -0.271 0.000 1.014 53 V CB 1.706 33.206 31.823 -0.538 0.000 1.057 53 V HN 0.750 nan 8.190 nan 0.000 0.438 54 S N 1.187 116.872 115.700 -0.024 0.000 2.585 54 S HA 0.239 4.738 4.470 0.049 0.000 0.273 54 S C 1.108 175.730 174.600 0.037 0.000 1.339 54 S CA 0.275 58.484 58.200 0.016 0.000 1.028 54 S CB 1.007 64.229 63.200 0.036 0.000 0.906 54 S HN 1.027 nan 8.310 nan 0.000 0.528 55 S N 2.334 118.054 115.700 0.034 0.000 2.370 55 S HA -0.188 4.312 4.470 0.049 0.000 0.226 55 S C 1.865 176.505 174.600 0.066 0.000 1.033 55 S CA 1.723 59.950 58.200 0.045 0.000 1.011 55 S CB -0.555 62.665 63.200 0.032 0.000 0.852 55 S HN 0.910 nan 8.310 nan 0.000 0.457 56 K N 1.520 121.957 120.400 0.062 0.000 2.160 56 K HA -0.080 4.269 4.320 0.049 0.000 0.206 56 K C 0.924 177.595 176.600 0.119 0.000 1.047 56 K CA 1.497 57.827 56.287 0.072 0.000 0.930 56 K CB -0.327 32.203 32.500 0.050 0.000 0.720 56 K HN 0.223 nan 8.250 nan 0.000 0.450 57 N N 0.829 119.627 118.700 0.164 0.000 2.236 57 N HA 0.009 4.778 4.740 0.049 0.000 0.196 57 N C 1.103 176.855 175.510 0.404 0.000 1.114 57 N CA 0.261 53.488 53.050 0.295 0.000 0.859 57 N CB 0.476 39.202 38.487 0.399 0.000 0.982 57 N HN 0.296 nan 8.380 nan 0.000 0.493 58 K N 1.872 122.419 120.400 0.245 0.000 2.044 58 K HA -0.231 4.119 4.320 0.049 0.000 0.210 58 K C 1.788 178.541 176.600 0.256 0.000 1.049 58 K CA 1.607 58.023 56.287 0.216 0.000 0.927 58 K CB 0.087 32.658 32.500 0.118 0.000 0.713 58 K HN 0.264 nan 8.250 nan 0.000 0.443 59 E N -0.544 119.777 120.200 0.202 0.000 2.058 59 E HA -0.278 4.102 4.350 0.049 0.000 0.194 59 E C 2.022 178.720 176.600 0.164 0.000 0.997 59 E CA 1.435 57.926 56.400 0.151 0.000 0.801 59 E CB -0.478 29.287 29.700 0.108 0.000 0.746 59 E HN 0.501 nan 8.360 nan 0.000 0.450 60 Y N -0.205 120.145 120.300 0.083 0.000 2.128 60 Y HA -0.242 4.337 4.550 0.049 0.000 0.284 60 Y C 1.883 177.733 175.900 -0.084 0.000 1.154 60 Y CA 2.136 60.205 58.100 -0.052 0.000 1.149 60 Y CB -0.283 38.117 38.460 -0.099 0.000 0.976 60 Y HN 0.070 nan 8.280 nan 0.000 0.505 61 F N 0.523 120.666 119.950 0.322 0.000 2.102 61 F HA -0.207 4.350 4.527 0.050 0.000 0.298 61 F C 2.383 178.289 175.800 0.177 0.000 1.105 61 F CA 1.988 60.192 58.000 0.341 0.000 1.239 61 F CB -0.582 38.614 39.000 0.328 0.000 0.991 61 F HN 0.047 nan 8.300 nan 0.000 0.474 62 E N 0.210 120.591 120.200 0.303 0.000 2.085 62 E HA -0.244 4.136 4.350 0.049 0.000 0.194 62 E C 1.976 178.624 176.600 0.080 0.000 0.994 62 E CA 1.536 58.035 56.400 0.166 0.000 0.801 62 E CB -0.120 29.653 29.700 0.121 0.000 0.743 62 E HN 0.384 nan 8.360 nan 0.000 0.453 63 K N 0.096 120.499 120.400 0.005 0.000 2.283 63 K HA -0.059 4.291 4.320 0.049 0.000 0.202 63 K C 1.716 178.244 176.600 -0.120 0.000 1.048 63 K CA 0.716 56.952 56.287 -0.085 0.000 0.948 63 K CB 0.199 32.595 32.500 -0.173 0.000 0.742 63 K HN -0.070 nan 8.250 nan 0.000 0.458 64 K N 0.242 120.571 120.400 -0.119 0.000 2.308 64 K HA 0.164 4.514 4.320 0.049 0.000 0.197 64 K C 0.526 177.178 176.600 0.087 0.000 1.049 64 K CA 0.447 56.676 56.287 -0.096 0.000 0.991 64 K CB 0.612 32.934 32.500 -0.296 0.000 0.836 64 K HN 0.093 nan 8.250 nan 0.000 0.500 65 L N 2.144 123.460 121.223 0.156 0.000 2.356 65 L HA 0.326 4.696 4.340 0.049 0.000 0.264 65 L C 1.276 178.213 176.870 0.113 0.000 1.029 65 L CA -0.385 54.559 54.840 0.173 0.000 0.897 65 L CB 1.538 43.760 42.059 0.270 0.000 1.256 65 L HN -0.036 nan 8.230 nan 0.000 0.444 66 K N 1.876 122.318 120.400 0.070 0.000 2.097 66 K HA -0.084 4.266 4.320 0.049 0.000 0.205 66 K C 0.721 177.348 176.600 0.045 0.000 1.050 66 K CA 1.470 57.786 56.287 0.048 0.000 0.938 66 K CB 0.360 32.877 32.500 0.028 0.000 0.718 66 K HN 0.553 nan 8.250 nan 0.000 0.442 67 E N 0.594 120.820 120.200 0.043 0.000 2.496 67 E HA 0.180 4.559 4.350 0.049 0.000 0.202 67 E C -0.848 175.769 176.600 0.029 0.000 1.021 67 E CA -0.247 56.171 56.400 0.030 0.000 1.015 67 E CB 0.682 30.393 29.700 0.019 0.000 1.102 67 E HN 0.151 nan 8.360 nan 0.000 0.452 68 I N 0.881 121.479 120.570 0.047 0.000 2.582 68 I HA 0.228 4.428 4.170 0.049 0.000 0.292 68 I C 0.033 176.180 176.117 0.051 0.000 1.066 68 I CA -0.740 60.586 61.300 0.044 0.000 1.053 68 I CB 2.091 40.136 38.000 0.076 0.000 1.241 68 I HN -0.113 nan 8.210 nan 0.000 0.421 69 S N 6.188 121.903 115.700 0.024 0.000 2.548 69 S HA 0.570 5.070 4.470 0.049 0.000 0.277 69 S C -0.115 174.513 174.600 0.047 0.000 1.315 69 S CA -0.308 57.912 58.200 0.034 0.000 1.050 69 S CB 0.810 64.022 63.200 0.020 0.000 0.918 69 S HN 0.308 nan 8.310 nan 0.000 0.497 70 I N 2.851 123.456 120.570 0.059 0.000 2.406 70 I HA 0.471 4.671 4.170 0.049 0.000 0.290 70 I C -0.613 175.528 176.117 0.040 0.000 0.999 70 I CA -0.432 60.893 61.300 0.043 0.000 1.124 70 I CB 1.779 39.827 38.000 0.080 0.000 1.289 70 I HN 0.281 nan 8.210 nan 0.000 0.441 71 V N 3.692 123.622 119.914 0.027 0.000 2.789 71 V HA 0.544 4.694 4.120 0.049 0.000 0.311 71 V C -0.055 176.045 176.094 0.010 0.000 1.073 71 V CA -0.758 61.568 62.300 0.042 0.000 0.921 71 V CB 2.396 34.272 31.823 0.089 0.000 1.009 71 V HN 0.822 nan 8.190 nan 0.000 0.426 72 T N 1.168 115.731 114.554 0.016 0.000 2.889 72 T HA 0.481 4.861 4.350 0.049 0.000 0.291 72 T C -0.222 174.485 174.700 0.011 0.000 0.995 72 T CA -0.480 61.623 62.100 0.005 0.000 1.092 72 T CB 1.318 70.195 68.868 0.016 0.000 0.954 72 T HN 0.733 nan 8.240 nan 0.000 0.506 73 Q N 1.835 121.637 119.800 0.004 0.000 2.392 73 Q HA 0.127 4.497 4.340 0.049 0.000 0.262 73 Q C -0.225 175.782 176.000 0.010 0.000 1.003 73 Q CA -0.390 55.419 55.803 0.010 0.000 0.888 73 Q CB 0.538 29.278 28.738 0.004 0.000 1.260 73 Q HN 0.549 nan 8.270 nan 0.000 0.435 74 K N 3.282 123.689 120.400 0.011 0.000 2.511 74 K HA -0.105 4.245 4.320 0.049 0.000 0.280 74 K C 0.107 176.711 176.600 0.006 0.000 1.008 74 K CA -0.091 56.201 56.287 0.008 0.000 1.050 74 K CB 0.438 32.941 32.500 0.006 0.000 0.889 74 K HN 0.659 nan 8.250 nan 0.000 0.484 75 D N 2.156 122.560 120.400 0.006 0.000 2.149 75 D HA -0.161 4.508 4.640 0.049 0.000 0.198 75 D C 1.133 177.436 176.300 0.004 0.000 0.990 75 D CA 1.441 55.444 54.000 0.006 0.000 0.839 75 D CB 0.075 40.879 40.800 0.007 0.000 0.948 75 D HN 0.610 nan 8.370 nan 0.000 0.460 76 D N -0.047 120.354 120.400 0.003 0.000 2.340 76 D HA -0.005 4.665 4.640 0.049 0.000 0.220 76 D C 0.853 177.153 176.300 0.001 0.000 1.039 76 D CA -0.060 53.941 54.000 0.001 0.000 0.866 76 D CB -0.377 40.423 40.800 0.001 0.000 0.913 76 D HN 0.349 nan 8.370 nan 0.000 0.523 77 I N -2.506 118.064 120.570 0.001 0.000 2.828 77 I HA 0.592 4.792 4.170 0.049 0.000 0.302 77 I C -0.803 175.314 176.117 -0.001 0.000 1.101 77 I CA -1.427 59.873 61.300 0.001 0.000 1.031 77 I CB 2.475 40.477 38.000 0.004 0.000 1.231 77 I HN -0.239 nan 8.210 nan 0.000 0.427 78 K N 2.773 123.171 120.400 -0.003 0.000 2.395 78 K HA 0.978 5.327 4.320 0.049 0.000 0.247 78 K C -0.386 176.208 176.600 -0.010 0.000 0.973 78 K CA -0.683 55.599 56.287 -0.008 0.000 0.828 78 K CB 2.349 34.843 32.500 -0.011 0.000 1.272 78 K HN 1.325 nan 8.250 nan 0.000 0.439 79 G N 0.128 108.917 108.800 -0.018 0.000 2.392 79 G HA2 -0.115 3.875 3.960 0.049 0.000 0.677 79 G HA3 -0.115 3.875 3.960 0.049 0.000 0.677 79 G C 0.442 175.328 174.900 -0.023 0.000 1.334 79 G CA -0.222 44.863 45.100 -0.025 0.000 0.961 79 G HN 0.858 nan 8.290 nan 0.000 0.616 80 T N -1.843 112.692 114.554 -0.033 0.000 2.788 80 T HA 0.051 4.431 4.350 0.049 0.000 0.268 80 T C 2.605 177.324 174.700 0.033 0.000 1.044 80 T CA 2.313 64.413 62.100 0.000 0.000 1.139 80 T CB -0.602 68.281 68.868 0.026 0.000 0.867 80 T HN 1.905 nan 8.240 nan 0.000 0.454 81 G N 1.459 110.266 108.800 0.012 0.000 2.440 81 G HA2 0.007 3.997 3.960 0.049 0.000 0.218 81 G HA3 0.007 3.997 3.960 0.049 0.000 0.218 81 G C 1.915 176.825 174.900 0.016 0.000 1.154 81 G CA 0.891 45.991 45.100 0.001 0.000 0.767 81 G HN 0.759 nan 8.290 nan 0.000 0.552 82 A N 0.981 123.810 122.820 0.015 0.000 1.969 82 A HA 0.360 4.710 4.320 0.049 0.000 0.218 82 A C 2.792 180.394 177.584 0.030 0.000 1.169 82 A CA 1.999 54.048 52.037 0.021 0.000 0.635 82 A CB -0.653 18.353 19.000 0.010 0.000 0.810 82 A HN 0.744 nan 8.150 nan 0.000 0.445 83 A N 1.000 123.838 122.820 0.030 0.000 1.877 83 A HA -0.129 4.221 4.320 0.049 0.000 0.216 83 A C 2.083 179.702 177.584 0.059 0.000 1.186 83 A CA 1.611 53.673 52.037 0.043 0.000 0.620 83 A CB -0.760 18.270 19.000 0.050 0.000 0.822 83 A HN 0.853 nan 8.150 nan 0.000 0.443 84 I N -2.163 118.443 120.570 0.059 0.000 2.614 84 I HA -0.111 4.089 4.170 0.049 0.000 0.258 84 I C 1.801 178.025 176.117 0.178 0.000 1.189 84 I CA 1.077 62.418 61.300 0.068 0.000 1.462 84 I CB -0.791 37.205 38.000 -0.007 0.000 1.092 84 I HN 0.197 nan 8.210 nan 0.000 0.442 85 L N 1.175 122.488 121.223 0.149 0.000 2.450 85 L HA -0.106 4.264 4.340 0.049 0.000 0.224 85 L C 2.143 179.037 176.870 0.040 0.000 1.149 85 L CA 0.880 55.801 54.840 0.134 0.000 0.816 85 L CB -0.458 41.645 42.059 0.074 0.000 0.932 85 L HN 0.276 nan 8.230 nan 0.000 0.449 86 S N -0.627 115.097 115.700 0.041 0.000 2.535 86 S HA 0.242 4.742 4.470 0.049 0.000 0.214 86 S C 0.976 175.594 174.600 0.030 0.000 0.980 86 S CA -0.079 58.137 58.200 0.026 0.000 0.907 86 S CB 0.220 63.446 63.200 0.043 0.000 0.790 86 S HN 0.322 nan 8.310 nan 0.000 0.510 87 A N 2.154 124.961 122.820 -0.021 0.000 2.451 87 A HA 0.372 4.721 4.320 0.049 0.000 0.266 87 A C 0.033 177.542 177.584 -0.125 0.000 1.119 87 A CA -0.002 51.871 52.037 -0.273 0.000 0.786 87 A CB 0.018 18.666 19.000 -0.588 0.000 1.061 87 A HN 0.269 nan 8.150 nan 0.000 0.503 88 K N 2.432 122.877 120.400 0.075 0.000 2.347 88 K HA 0.532 4.882 4.320 0.049 0.000 0.262 88 K C -1.122 175.692 176.600 0.356 0.000 1.052 88 K CA 0.042 56.376 56.287 0.079 0.000 0.946 88 K CB 0.593 33.149 32.500 0.094 0.000 1.220 88 K HN 0.675 nan 8.250 nan 0.000 0.450 89 F N -0.330 119.642 119.950 0.037 0.000 2.619 89 F HA 0.539 5.095 4.527 0.049 0.000 0.308 89 F C -1.012 174.837 175.800 0.081 0.000 1.097 89 F CA -1.173 56.915 58.000 0.148 0.000 0.953 89 F CB 1.396 40.576 39.000 0.300 0.000 1.287 89 F HN 0.115 nan 8.300 nan 0.000 0.446 90 N N 1.777 120.593 118.700 0.193 0.000 2.319 90 N HA 0.378 5.147 4.740 0.049 0.000 0.305 90 N C -0.891 174.780 175.510 0.269 0.000 1.103 90 N CA -0.418 52.702 53.050 0.116 0.000 0.815 90 N CB 1.741 40.260 38.487 0.054 0.000 1.288 90 N HN 0.913 nan 8.380 nan 0.000 0.493 91 D N -0.354 120.185 120.400 0.230 0.000 2.001 91 D HA -0.153 4.517 4.640 0.049 0.000 0.175 91 D C -0.409 176.030 176.300 0.231 0.000 1.313 91 D CA 1.984 56.103 54.000 0.199 0.000 1.259 91 D CB -0.508 40.385 40.800 0.156 0.000 1.284 91 D HN 0.935 nan 8.370 nan 0.000 0.549 92 E N -1.797 118.637 120.200 0.390 0.000 5.961 92 E HA 0.399 4.778 4.350 0.049 0.000 0.549 92 E C -1.724 174.845 176.600 -0.053 0.000 1.277 92 E CA -0.201 56.330 56.400 0.219 0.000 3.012 92 E CB -0.393 29.366 29.700 0.099 0.000 0.791 92 E HN 0.720 nan 8.360 nan 0.000 0.266 93 A N 1.135 123.760 122.820 -0.325 0.000 2.594 93 A HA 0.632 4.982 4.320 0.049 0.000 0.296 93 A C -1.801 175.666 177.584 -0.195 0.000 1.061 93 A CA -0.731 51.078 52.037 -0.382 0.000 0.689 93 A CB 1.626 20.122 19.000 -0.840 0.000 1.280 93 A HN 0.644 nan 8.150 nan 0.000 0.406 94 L N 1.670 122.846 121.223 -0.079 0.000 2.319 94 L HA 0.668 5.037 4.340 0.049 0.000 0.280 94 L C -0.896 176.004 176.870 0.049 0.000 1.099 94 L CA 0.139 54.968 54.840 -0.019 0.000 0.828 94 L CB 0.228 42.278 42.059 -0.015 0.000 1.150 94 L HN 0.496 nan 8.230 nan 0.000 0.442 95 I N 6.313 126.931 120.570 0.081 0.000 2.465 95 I HA 0.500 4.700 4.170 0.049 0.000 0.291 95 I C -0.563 175.603 176.117 0.082 0.000 1.014 95 I CA -0.142 61.255 61.300 0.163 0.000 1.093 95 I CB 1.832 39.961 38.000 0.215 0.000 1.267 95 I HN 0.526 nan 8.210 nan 0.000 0.431 96 I N 5.326 125.950 120.570 0.091 0.000 2.619 96 I HA 0.439 4.638 4.170 0.049 0.000 0.292 96 I C -1.248 174.966 176.117 0.162 0.000 1.100 96 I CA -0.593 60.710 61.300 0.006 0.000 1.043 96 I CB 1.341 39.382 38.000 0.068 0.000 1.239 96 I HN 0.280 nan 8.210 nan 0.000 0.420 97 Y N 4.759 125.099 120.300 0.067 0.000 2.359 97 Y HA 0.275 4.854 4.550 0.049 0.000 0.330 97 Y C 1.464 177.402 175.900 0.063 0.000 1.143 97 Y CA -0.800 57.344 58.100 0.074 0.000 1.318 97 Y CB 1.181 39.681 38.460 0.066 0.000 1.234 97 Y HN 0.682 nan 8.280 nan 0.000 0.522 98 G N 1.062 109.991 108.800 0.215 0.000 2.848 98 G HA2 -0.121 3.869 3.960 0.049 0.000 0.208 98 G HA3 -0.121 3.869 3.960 0.049 0.000 0.208 98 G C 0.389 175.325 174.900 0.060 0.000 1.152 98 G CA 0.466 45.637 45.100 0.119 0.000 0.789 98 G HN 0.679 nan 8.290 nan 0.000 0.531 99 D N -0.214 120.219 120.400 0.054 0.000 2.501 99 D HA 0.109 4.778 4.640 0.049 0.000 0.224 99 D C 0.523 176.785 176.300 -0.064 0.000 1.202 99 D CA -0.445 53.543 54.000 -0.021 0.000 0.829 99 D CB -0.419 40.351 40.800 -0.050 0.000 1.023 99 D HN 0.182 nan 8.370 nan 0.000 0.499 100 L N 0.668 121.881 121.223 -0.016 0.000 2.292 100 L HA 0.460 4.830 4.340 0.049 0.000 0.284 100 L C -0.603 176.209 176.870 -0.098 0.000 1.065 100 L CA -1.063 53.714 54.840 -0.105 0.000 0.806 100 L CB 0.969 43.078 42.059 0.083 0.000 1.175 100 L HN -0.093 nan 8.230 nan 0.000 0.431 101 F N 4.953 124.660 119.950 -0.405 0.000 2.469 101 F HA 0.718 5.275 4.527 0.051 0.000 0.332 101 F C -0.659 174.897 175.800 -0.406 0.000 1.103 101 F CA -0.909 56.825 58.000 -0.442 0.000 0.979 101 F CB 1.218 39.979 39.000 -0.397 0.000 1.137 101 F HN 0.292 nan 8.300 nan 0.000 0.463 102 F N 1.303 120.670 119.950 -0.973 0.000 2.662 102 F HA 0.446 5.003 4.527 0.050 0.000 0.312 102 F C 0.411 175.807 175.800 -0.672 0.000 1.113 102 F CA -0.607 56.970 58.000 -0.706 0.000 0.951 102 F CB 0.929 39.623 39.000 -0.510 0.000 1.344 102 F HN 0.308 nan 8.300 nan 0.000 0.462 103 S N -0.273 115.363 115.700 -0.108 0.000 2.496 103 S HA 0.178 4.678 4.470 0.049 0.000 0.224 103 S C -0.042 174.594 174.600 0.059 0.000 0.996 103 S CA 0.856 59.029 58.200 -0.045 0.000 0.927 103 S CB -1.107 62.184 63.200 0.153 0.000 0.774 103 S HN 0.923 nan 8.310 nan 0.000 0.524 104 N N -0.202 118.436 118.700 -0.102 0.000 3.046 104 N HA 0.198 4.968 4.740 0.049 0.000 0.243 104 N C -0.178 175.058 175.510 -0.457 0.000 1.452 104 N CA -0.375 52.474 53.050 -0.335 0.000 0.882 104 N CB 0.516 38.960 38.487 -0.071 0.000 1.425 104 N HN 0.016 nan 8.380 nan 0.000 0.517 105 E N 0.152 120.084 120.200 -0.448 0.000 2.452 105 E HA 0.065 4.445 4.350 0.049 0.000 0.197 105 E C 0.402 176.956 176.600 -0.077 0.000 1.022 105 E CA 0.312 56.585 56.400 -0.212 0.000 0.890 105 E CB -0.080 29.573 29.700 -0.079 0.000 0.918 105 E HN 0.673 nan 8.360 nan 0.000 0.496 106 K N 0.804 121.150 120.400 -0.090 0.000 2.163 106 K HA -0.203 4.147 4.320 0.049 0.000 0.210 106 K C 1.866 178.416 176.600 -0.085 0.000 1.048 106 K CA 2.049 58.288 56.287 -0.081 0.000 0.928 106 K CB 0.019 32.458 32.500 -0.101 0.000 0.716 106 K HN 0.202 nan 8.250 nan 0.000 0.459 107 E N 0.316 120.459 120.200 -0.095 0.000 2.112 107 E HA -0.073 4.306 4.350 0.049 0.000 0.190 107 E C 2.134 178.688 176.600 -0.077 0.000 0.979 107 E CA 0.712 57.055 56.400 -0.094 0.000 0.814 107 E CB -0.105 29.554 29.700 -0.069 0.000 0.762 107 E HN 0.390 nan 8.360 nan 0.000 0.460 108 I N 0.855 121.388 120.570 -0.063 0.000 2.226 108 I HA -0.276 3.924 4.170 0.049 0.000 0.245 108 I C 2.479 178.582 176.117 -0.024 0.000 1.100 108 I CA 0.694 61.969 61.300 -0.041 0.000 1.374 108 I CB -0.289 37.717 38.000 0.011 0.000 1.057 108 I HN 0.107 nan 8.210 nan 0.000 0.413 109 c N 0.600 119.189 118.600 -0.018 0.000 2.413 109 c HA -0.185 4.415 4.570 0.049 0.000 0.276 109 c C 2.707 176.784 174.090 -0.022 0.000 1.248 109 c CA 1.664 57.985 56.329 -0.013 0.000 1.742 109 c CB -1.423 41.080 42.510 -0.011 0.000 2.017 109 c HN 0.593 nan 8.230 nan 0.000 0.481 110 N N 0.749 119.428 118.700 -0.036 0.000 2.142 110 N HA -0.069 4.700 4.740 0.049 0.000 0.186 110 N C 1.524 177.012 175.510 -0.036 0.000 1.023 110 N CA 1.310 54.337 53.050 -0.039 0.000 0.852 110 N CB -0.418 38.037 38.487 -0.053 0.000 0.998 110 N HN 0.553 nan 8.380 nan 0.000 0.424 111 I N 0.850 121.394 120.570 -0.044 0.000 2.315 111 I HA -0.166 4.034 4.170 0.049 0.000 0.248 111 I C 1.782 177.882 176.117 -0.028 0.000 1.117 111 I CA 0.877 62.151 61.300 -0.042 0.000 1.404 111 I CB -0.163 37.801 38.000 -0.060 0.000 1.071 111 I HN 0.321 nan 8.210 nan 0.000 0.419 112 I N -1.298 119.258 120.570 -0.023 0.000 2.756 112 I HA -0.165 4.035 4.170 0.049 0.000 0.262 112 I C 2.187 178.300 176.117 -0.007 0.000 1.225 112 I CA 1.476 62.768 61.300 -0.014 0.000 1.472 112 I CB -1.107 36.887 38.000 -0.010 0.000 1.094 112 I HN 0.231 nan 8.210 nan 0.000 0.454 113 T N -0.230 114.319 114.554 -0.010 0.000 3.085 113 T HA 0.212 4.592 4.350 0.049 0.000 0.263 113 T C 0.737 175.435 174.700 -0.003 0.000 1.127 113 T CA 0.100 62.197 62.100 -0.005 0.000 1.103 113 T CB -0.565 68.298 68.868 -0.008 0.000 0.921 113 T HN 0.337 nan 8.240 nan 0.000 0.510 114 L N 1.330 122.549 121.223 -0.006 0.000 2.312 114 L HA 0.464 4.833 4.340 0.049 0.000 0.281 114 L C 1.702 178.574 176.870 0.004 0.000 1.070 114 L CA -0.812 54.026 54.840 -0.004 0.000 0.805 114 L CB 1.361 43.413 42.059 -0.011 0.000 1.174 114 L HN -0.043 nan 8.230 nan 0.000 0.434 115 K N 1.481 121.886 120.400 0.009 0.000 2.103 115 K HA -0.034 4.316 4.320 0.049 0.000 0.204 115 K C 0.242 176.853 176.600 0.018 0.000 1.052 115 K CA 0.660 56.958 56.287 0.018 0.000 0.945 115 K CB 0.323 32.836 32.500 0.021 0.000 0.722 115 K HN 0.612 nan 8.250 nan 0.000 0.443 116 E N 1.711 121.920 120.200 0.013 0.000 2.422 116 E HA -0.006 4.374 4.350 0.049 0.000 0.260 116 E C -0.327 176.272 176.600 -0.000 0.000 1.108 116 E CA -0.047 56.361 56.400 0.012 0.000 0.943 116 E CB 0.269 29.973 29.700 0.007 0.000 0.961 116 E HN 0.165 nan 8.360 nan 0.000 0.443 117 N N 0.564 119.257 118.700 -0.011 0.000 2.458 117 N HA 0.227 4.996 4.740 0.049 0.000 0.258 117 N C -0.884 174.616 175.510 -0.016 0.000 1.219 117 N CA 0.327 53.362 53.050 -0.025 0.000 0.902 117 N CB 0.856 39.310 38.487 -0.055 0.000 1.076 117 N HN 0.448 nan 8.380 nan 0.000 0.455 118 A N 2.125 124.940 122.820 -0.009 0.000 2.449 118 A HA 0.716 5.066 4.320 0.049 0.000 0.302 118 A C -0.383 177.207 177.584 0.011 0.000 1.048 118 A CA -0.790 51.239 52.037 -0.012 0.000 0.708 118 A CB 1.170 20.155 19.000 -0.025 0.000 1.274 118 A HN 0.685 nan 8.150 nan 0.000 0.410 119 I N -0.944 119.620 120.570 -0.010 0.000 2.785 119 I HA 0.734 4.934 4.170 0.049 0.000 0.302 119 I C -1.088 174.951 176.117 -0.130 0.000 1.069 119 I CA -1.096 60.187 61.300 -0.029 0.000 1.045 119 I CB 1.989 40.023 38.000 0.057 0.000 1.236 119 I HN 0.494 nan 8.210 nan 0.000 0.429 120 I N 3.344 123.772 120.570 -0.237 0.000 2.353 120 I HA 0.561 4.761 4.170 0.049 0.000 0.293 120 I C 0.552 176.471 176.117 -0.330 0.000 0.992 120 I CA -0.375 60.766 61.300 -0.264 0.000 1.268 120 I CB 1.604 39.418 38.000 -0.309 0.000 1.387 120 I HN 0.844 nan 8.210 nan 0.000 0.478 121 G N 4.712 113.343 108.800 -0.282 0.000 2.432 121 G HA2 0.620 4.610 3.960 0.049 0.000 0.331 121 G HA3 0.620 4.610 3.960 0.049 0.000 0.331 121 G C -1.555 173.117 174.900 -0.380 0.000 1.170 121 G CA -0.482 44.418 45.100 -0.333 0.000 0.943 121 G HN 0.400 nan 8.290 nan 0.000 0.483 122 V N 0.809 120.409 119.914 -0.523 0.000 2.888 122 V HA 0.559 4.709 4.120 0.049 0.000 0.309 122 V C -0.779 175.066 176.094 -0.416 0.000 1.114 122 V CA -1.115 60.880 62.300 -0.508 0.000 0.940 122 V CB 2.140 33.420 31.823 -0.905 0.000 1.021 122 V HN 0.750 nan 8.190 nan 0.000 0.426 123 K N 4.632 124.884 120.400 -0.246 0.000 2.297 123 K HA 0.547 4.896 4.320 0.049 0.000 0.286 123 K C -0.239 176.271 176.600 -0.149 0.000 1.053 123 K CA -0.243 55.943 56.287 -0.169 0.000 0.940 123 K CB 1.470 33.916 32.500 -0.091 0.000 1.019 123 K HN 0.666 nan 8.250 nan 0.000 0.475 124 V N -0.795 119.039 119.914 -0.133 0.000 3.284 124 V HA 0.394 4.543 4.120 0.049 0.000 0.309 124 V C 0.850 176.958 176.094 0.024 0.000 1.190 124 V CA -0.362 61.909 62.300 -0.049 0.000 1.038 124 V CB 1.647 33.432 31.823 -0.064 0.000 1.198 124 V HN 0.797 nan 8.190 nan 0.000 0.465 125 S N -0.465 115.283 115.700 0.079 0.000 2.512 125 S HA 0.112 4.611 4.470 0.049 0.000 0.216 125 S C 0.636 175.295 174.600 0.098 0.000 1.006 125 S CA 0.271 58.518 58.200 0.077 0.000 0.915 125 S CB -0.514 62.733 63.200 0.078 0.000 0.824 125 S HN 1.045 nan 8.310 nan 0.000 0.497 126 N N 1.093 119.886 118.700 0.154 0.000 2.914 126 N HA 0.331 5.101 4.740 0.049 0.000 0.304 126 N C -2.854 172.791 175.510 0.224 0.000 1.727 126 N CA -1.456 51.692 53.050 0.163 0.000 0.986 126 N CB 0.744 39.328 38.487 0.161 0.000 1.297 126 N HN 0.123 nan 8.380 nan 0.000 0.490 127 P HA -0.059 nan 4.420 nan 0.000 0.239 127 P C 0.948 178.341 177.300 0.156 0.000 1.184 127 P CA 0.966 64.180 63.100 0.191 0.000 0.760 127 P CB 0.140 31.888 31.700 0.081 0.000 0.884 128 K N -1.630 118.828 120.400 0.097 0.000 2.313 128 K HA 0.082 4.431 4.320 0.049 0.000 0.197 128 K C 0.169 176.773 176.600 0.005 0.000 1.061 128 K CA -0.033 56.280 56.287 0.045 0.000 0.980 128 K CB -0.231 32.287 32.500 0.029 0.000 0.888 128 K HN 0.013 nan 8.250 nan 0.000 0.502 129 D N 1.742 122.111 120.400 -0.051 0.000 2.455 129 D HA 0.024 4.693 4.640 0.049 0.000 0.241 129 D C -0.324 175.902 176.300 -0.122 0.000 1.138 129 D CA 0.844 54.718 54.000 -0.210 0.000 0.877 129 D CB 0.083 40.632 40.800 -0.420 0.000 1.187 129 D HN 0.199 nan 8.370 nan 0.000 0.451 130 Y N -1.844 118.480 120.300 0.039 0.000 2.533 130 Y HA -0.108 4.472 4.550 0.049 0.000 0.173 130 Y C 0.785 176.699 175.900 0.023 0.000 1.728 130 Y CA -0.380 57.746 58.100 0.043 0.000 1.412 130 Y CB -0.503 37.978 38.460 0.035 0.000 2.049 130 Y HN 0.546 nan 8.280 nan 0.000 0.265 131 G N 1.710 110.639 108.800 0.215 0.000 2.372 131 G HA2 0.447 4.437 3.960 0.049 0.000 0.286 131 G HA3 0.447 4.437 3.960 0.049 0.000 0.286 131 G C -0.451 174.482 174.900 0.055 0.000 1.153 131 G CA -0.396 44.772 45.100 0.113 0.000 0.985 131 G HN 0.498 nan 8.290 nan 0.000 0.429 132 V N 4.311 124.249 119.914 0.038 0.000 2.583 132 V HA 0.178 4.328 4.120 0.049 0.000 0.287 132 V C 0.651 176.735 176.094 -0.017 0.000 1.051 132 V CA -0.380 61.921 62.300 0.002 0.000 1.010 132 V CB 1.319 33.148 31.823 0.010 0.000 0.988 132 V HN 0.513 nan 8.190 nan 0.000 0.478 133 L N 5.737 126.933 121.223 -0.045 0.000 2.278 133 L HA 0.387 4.757 4.340 0.049 0.000 0.287 133 L C -0.377 176.469 176.870 -0.040 0.000 1.072 133 L CA -0.414 54.398 54.840 -0.048 0.000 0.819 133 L CB 1.163 43.176 42.059 -0.076 0.000 1.176 133 L HN 0.363 nan 8.230 nan 0.000 0.435 134 V N 5.511 125.407 119.914 -0.030 0.000 2.364 134 V HA 0.327 4.477 4.120 0.049 0.000 0.272 134 V C 0.468 176.544 176.094 -0.031 0.000 1.036 134 V CA -0.397 61.887 62.300 -0.027 0.000 0.880 134 V CB 1.380 33.191 31.823 -0.020 0.000 0.991 134 V HN 0.537 nan 8.190 nan 0.000 0.460 135 L N 4.288 125.492 121.223 -0.032 0.000 2.379 135 L HA 0.528 4.898 4.340 0.049 0.000 0.269 135 L C 0.373 177.227 176.870 -0.027 0.000 1.084 135 L CA -0.771 54.049 54.840 -0.033 0.000 0.802 135 L CB 1.367 43.404 42.059 -0.036 0.000 1.175 135 L HN 0.740 nan 8.230 nan 0.000 0.448 136 D N -0.149 120.235 120.400 -0.027 0.000 2.478 136 D HA 0.043 4.713 4.640 0.049 0.000 0.274 136 D C 0.648 176.935 176.300 -0.022 0.000 1.234 136 D CA -0.561 53.425 54.000 -0.023 0.000 1.069 136 D CB 0.184 40.971 40.800 -0.023 0.000 1.113 136 D HN 0.529 nan 8.370 nan 0.000 0.571 137 N N -1.176 117.512 118.700 -0.019 0.000 2.364 137 N HA -0.190 4.579 4.740 0.049 0.000 0.183 137 N C 1.196 176.694 175.510 -0.019 0.000 1.022 137 N CA 0.972 54.011 53.050 -0.018 0.000 0.883 137 N CB -0.366 38.112 38.487 -0.015 0.000 0.965 137 N HN 0.506 nan 8.380 nan 0.000 0.438 138 Q N -0.310 119.479 119.800 -0.020 0.000 2.319 138 Q HA 0.194 4.564 4.340 0.049 0.000 0.202 138 Q C -0.484 175.503 176.000 -0.023 0.000 0.896 138 Q CA -0.167 55.624 55.803 -0.019 0.000 0.942 138 Q CB 0.112 28.839 28.738 -0.018 0.000 1.083 138 Q HN 0.218 nan 8.270 nan 0.000 0.510 139 N N 0.487 119.172 118.700 -0.025 0.000 2.782 139 N HA -0.176 4.594 4.740 0.049 0.000 0.251 139 N C -1.211 174.279 175.510 -0.033 0.000 1.101 139 N CA 0.746 53.777 53.050 -0.031 0.000 0.764 139 N CB -1.268 37.200 38.487 -0.032 0.000 1.122 139 N HN 0.314 nan 8.380 nan 0.000 0.561 140 N N 0.682 119.364 118.700 -0.029 0.000 2.476 140 N HA 0.348 5.118 4.740 0.049 0.000 0.276 140 N C 0.292 175.783 175.510 -0.033 0.000 1.204 140 N CA -0.594 52.438 53.050 -0.030 0.000 0.974 140 N CB 0.814 39.287 38.487 -0.024 0.000 1.204 140 N HN 0.157 nan 8.380 nan 0.000 0.543 141 L N 0.715 121.918 121.223 -0.034 0.000 2.410 141 L HA 0.061 4.430 4.340 0.049 0.000 0.273 141 L C 1.451 178.299 176.870 -0.036 0.000 1.144 141 L CA 0.586 55.404 54.840 -0.036 0.000 0.863 141 L CB 0.499 42.535 42.059 -0.037 0.000 1.140 141 L HN 0.595 nan 8.230 nan 0.000 0.463 142 S N 4.467 120.147 115.700 -0.033 0.000 2.324 142 S HA 0.168 4.667 4.470 0.049 0.000 0.210 142 S C 0.379 174.959 174.600 -0.033 0.000 1.027 142 S CA 0.836 59.017 58.200 -0.031 0.000 0.945 142 S CB 0.111 63.296 63.200 -0.026 0.000 0.908 142 S HN 0.780 nan 8.310 nan 0.000 0.496 143 K N -0.517 119.866 120.400 -0.029 0.000 2.555 143 K HA 0.517 4.867 4.320 0.049 0.000 0.279 143 K C -1.723 174.866 176.600 -0.018 0.000 0.986 143 K CA -0.856 55.416 56.287 -0.026 0.000 0.880 143 K CB 0.952 33.440 32.500 -0.021 0.000 1.474 143 K HN 0.247 nan 8.250 nan 0.000 0.433 144 I N 2.523 123.086 120.570 -0.011 0.000 2.321 144 I HA 0.307 4.506 4.170 0.049 0.000 0.291 144 I C -0.398 175.726 176.117 0.010 0.000 0.998 144 I CA -0.912 60.390 61.300 0.004 0.000 1.227 144 I CB 1.140 39.154 38.000 0.023 0.000 1.368 144 I HN 0.413 nan 8.210 nan 0.000 0.466 145 I N 6.105 126.682 120.570 0.012 0.000 2.297 145 I HA 0.194 4.393 4.170 0.049 0.000 0.291 145 I C 0.169 176.303 176.117 0.029 0.000 1.033 145 I CA -0.627 60.682 61.300 0.016 0.000 1.253 145 I CB 0.731 38.737 38.000 0.010 0.000 1.396 145 I HN 0.446 nan 8.210 nan 0.000 0.476 146 E N 7.356 127.574 120.200 0.030 0.000 2.129 146 E HA 0.104 4.483 4.350 0.049 0.000 0.283 146 E C -0.200 176.417 176.600 0.029 0.000 1.080 146 E CA -0.201 56.221 56.400 0.038 0.000 0.867 146 E CB 0.598 30.318 29.700 0.033 0.000 1.056 146 E HN 0.360 nan 8.360 nan 0.000 0.404 147 K N 2.946 123.367 120.400 0.036 0.000 3.689 147 K HA -0.156 4.193 4.320 0.049 0.000 0.276 147 K C -1.675 174.933 176.600 0.015 0.000 0.932 147 K CA 0.144 56.443 56.287 0.019 0.000 0.758 147 K CB -0.578 31.921 32.500 -0.002 0.000 1.500 147 K HN 0.414 nan 8.250 nan 0.000 0.448 148 P HA -0.219 nan 4.420 nan 0.000 0.220 148 P C 0.094 177.401 177.300 0.011 0.000 1.148 148 P CA 1.595 64.704 63.100 0.015 0.000 0.803 148 P CB -0.131 31.579 31.700 0.017 0.000 0.782 149 E N -0.986 119.221 120.200 0.012 0.000 2.320 149 E HA -0.202 4.178 4.350 0.049 0.000 0.234 149 E C -0.551 176.056 176.600 0.011 0.000 1.183 149 E CA 0.176 56.582 56.400 0.010 0.000 0.713 149 E CB -2.110 27.594 29.700 0.006 0.000 1.226 149 E HN 0.299 nan 8.360 nan 0.000 0.382 150 I N 0.399 120.977 120.570 0.014 0.000 2.661 150 I HA 0.153 4.353 4.170 0.049 0.000 0.290 150 I C -2.980 173.146 176.117 0.015 0.000 1.734 150 I CA -1.372 59.936 61.300 0.013 0.000 1.018 150 I CB 2.288 40.294 38.000 0.009 0.000 1.532 150 I HN 0.047 nan 8.210 nan 0.000 0.488 151 P HA 0.506 nan 4.420 nan 0.000 0.247 151 P C -2.344 174.960 177.300 0.007 0.000 1.683 151 P CA -1.379 61.730 63.100 0.015 0.000 1.143 151 P CB 0.592 32.303 31.700 0.018 0.000 1.577 152 P HA 0.003 nan 4.420 nan 0.000 0.221 152 P C 0.188 177.484 177.300 -0.007 0.000 1.150 152 P CA 1.006 64.105 63.100 -0.002 0.000 0.800 152 P CB 0.499 32.197 31.700 -0.003 0.000 0.787 153 S N -2.298 113.397 115.700 -0.008 0.000 2.547 153 S HA 0.258 4.758 4.470 0.049 0.000 0.270 153 S C 0.527 175.116 174.600 -0.019 0.000 1.150 153 S CA -0.758 57.431 58.200 -0.018 0.000 0.850 153 S CB 0.403 63.586 63.200 -0.029 0.000 1.118 153 S HN -0.223 nan 8.310 nan 0.000 0.461 154 N N 1.381 120.065 118.700 -0.027 0.000 2.166 154 N HA -0.026 4.744 4.740 0.049 0.000 0.186 154 N C 0.504 175.968 175.510 -0.076 0.000 1.019 154 N CA 0.817 53.844 53.050 -0.038 0.000 0.856 154 N CB -0.240 38.223 38.487 -0.040 0.000 0.993 154 N HN 0.547 nan 8.380 nan 0.000 0.426 155 L N 2.336 123.506 121.223 -0.088 0.000 2.361 155 L HA 0.175 4.544 4.340 0.049 0.000 0.278 155 L C -0.168 176.611 176.870 -0.152 0.000 1.113 155 L CA -0.145 54.614 54.840 -0.136 0.000 0.849 155 L CB 0.284 42.275 42.059 -0.114 0.000 1.155 155 L HN 0.049 nan 8.230 nan 0.000 0.452 156 I N 1.569 121.991 120.570 -0.246 0.000 3.002 156 I HA 0.455 4.655 4.170 0.049 0.000 0.310 156 I C -0.092 175.825 176.117 -0.333 0.000 1.087 156 I CA -0.982 60.171 61.300 -0.245 0.000 1.017 156 I CB 1.299 39.140 38.000 -0.266 0.000 1.226 156 I HN 0.366 nan 8.210 nan 0.000 0.443 157 N N 2.741 121.307 118.700 -0.224 0.000 2.429 157 N HA 0.208 4.978 4.740 0.049 0.000 0.271 157 N C 0.726 176.001 175.510 -0.392 0.000 1.272 157 N CA 0.606 53.519 53.050 -0.228 0.000 0.921 157 N CB 1.133 39.600 38.487 -0.033 0.000 1.128 157 N HN 0.856 nan 8.380 nan 0.000 0.481 158 A N 3.154 125.621 122.820 -0.589 0.000 2.235 158 A HA 0.236 4.586 4.320 0.049 0.000 0.208 158 A C 1.424 178.780 177.584 -0.380 0.000 1.172 158 A CA 0.530 52.117 52.037 -0.750 0.000 0.786 158 A CB -0.844 17.541 19.000 -1.026 0.000 0.804 158 A HN 1.103 nan 8.150 nan 0.000 0.479 159 G N -0.915 107.505 108.800 -0.634 0.000 2.198 159 G HA2 -0.229 3.760 3.960 0.049 0.000 0.257 159 G HA3 -0.229 3.760 3.960 0.049 0.000 0.257 159 G C -0.076 174.132 174.900 -1.153 0.000 1.042 159 G CA 0.511 44.904 45.100 -1.178 0.000 0.791 159 G HN 0.568 nan 8.290 nan 0.000 0.502 160 I N 0.068 120.022 120.570 -1.026 0.000 2.439 160 I HA 0.508 4.707 4.170 0.049 0.000 0.283 160 I C -0.389 175.351 176.117 -0.629 0.000 1.023 160 I CA -1.074 59.811 61.300 -0.690 0.000 1.100 160 I CB 1.235 38.919 38.000 -0.526 0.000 1.238 160 I HN 0.105 nan 8.210 nan 0.000 0.445 161 Y N 4.752 124.925 120.300 -0.211 0.000 2.536 161 Y HA 0.566 5.146 4.550 0.050 0.000 0.347 161 Y C -0.031 175.793 175.900 -0.126 0.000 1.000 161 Y CA -1.092 56.909 58.100 -0.165 0.000 1.051 161 Y CB 1.905 40.271 38.460 -0.158 0.000 1.259 161 Y HN 0.253 nan 8.280 nan 0.000 0.468 162 K N 3.912 124.350 120.400 0.063 0.000 2.507 162 K HA 0.487 4.837 4.320 0.049 0.000 0.253 162 K C -1.895 174.706 176.600 0.001 0.000 0.969 162 K CA -0.134 56.157 56.287 0.007 0.000 0.908 162 K CB 0.495 32.987 32.500 -0.013 0.000 1.127 162 K HN 0.767 nan 8.250 nan 0.000 0.437 163 L N 2.860 124.070 121.223 -0.022 0.000 2.342 163 L HA 0.473 4.843 4.340 0.049 0.000 0.271 163 L C 0.276 177.192 176.870 0.077 0.000 1.008 163 L CA -1.204 53.627 54.840 -0.015 0.000 0.818 163 L CB 1.610 43.628 42.059 -0.067 0.000 1.296 163 L HN 0.438 nan 8.230 nan 0.000 0.427 164 N N -0.126 118.622 118.700 0.080 0.000 2.463 164 N HA 0.100 4.870 4.740 0.049 0.000 0.270 164 N C 0.951 176.600 175.510 0.232 0.000 1.205 164 N CA -0.212 52.931 53.050 0.156 0.000 0.974 164 N CB 1.400 39.905 38.487 0.029 0.000 1.197 164 N HN 0.659 nan 8.380 nan 0.000 0.504 165 S N -0.510 115.344 115.700 0.256 0.000 2.493 165 S HA -0.138 4.362 4.470 0.049 0.000 0.243 165 S C 0.714 175.376 174.600 0.102 0.000 0.991 165 S CA 0.700 58.984 58.200 0.140 0.000 0.957 165 S CB -0.195 63.038 63.200 0.055 0.000 0.756 165 S HN 0.421 nan 8.310 nan 0.000 0.521 166 D N 1.451 121.870 120.400 0.033 0.000 2.292 166 D HA -0.146 4.523 4.640 0.049 0.000 0.205 166 D C 1.524 177.875 176.300 0.085 0.000 0.994 166 D CA 1.272 55.285 54.000 0.021 0.000 0.897 166 D CB -0.274 40.449 40.800 -0.128 0.000 0.907 166 D HN 0.635 nan 8.370 nan 0.000 0.467 167 I N -1.281 119.259 120.570 -0.050 0.000 3.081 167 I HA -0.008 4.192 4.170 0.049 0.000 0.274 167 I C 1.561 177.587 176.117 -0.151 0.000 1.178 167 I CA 0.537 61.767 61.300 -0.117 0.000 1.460 167 I CB -0.176 37.621 38.000 -0.338 0.000 1.137 167 I HN -0.267 nan 8.210 nan 0.000 0.443 168 F N 1.227 121.142 119.950 -0.058 0.000 2.216 168 F HA -0.126 4.431 4.527 0.049 0.000 0.300 168 F C 2.440 178.176 175.800 -0.106 0.000 1.085 168 F CA 1.726 59.662 58.000 -0.107 0.000 1.326 168 F CB -1.532 37.352 39.000 -0.193 0.000 1.027 168 F HN 0.016 nan 8.300 nan 0.000 0.497 169 T N -1.046 113.514 114.554 0.010 0.000 2.720 169 T HA -0.238 4.141 4.350 0.049 0.000 0.268 169 T C 1.609 176.137 174.700 -0.286 0.000 1.037 169 T CA 1.713 63.693 62.100 -0.200 0.000 1.144 169 T CB -0.587 68.048 68.868 -0.388 0.000 0.864 169 T HN 0.277 nan 8.240 nan 0.000 0.444 170 Y N 0.560 120.854 120.300 -0.011 0.000 2.420 170 Y HA 0.249 4.829 4.550 0.049 0.000 0.292 170 Y C 2.110 177.990 175.900 -0.034 0.000 1.119 170 Y CA 0.127 58.213 58.100 -0.023 0.000 1.229 170 Y CB -0.391 38.046 38.460 -0.038 0.000 1.026 170 Y HN 0.093 nan 8.280 nan 0.000 0.554 171 L N -0.110 121.160 121.223 0.078 0.000 2.201 171 L HA -0.214 4.155 4.340 0.049 0.000 0.212 171 L C 1.747 178.639 176.870 0.037 0.000 1.105 171 L CA 1.535 56.397 54.840 0.037 0.000 0.775 171 L CB -0.233 41.835 42.059 0.015 0.000 0.913 171 L HN 0.210 nan 8.230 nan 0.000 0.440 172 D N -0.252 120.164 120.400 0.025 0.000 2.234 172 D HA -0.134 4.536 4.640 0.049 0.000 0.205 172 D C 1.979 178.278 176.300 -0.001 0.000 0.962 172 D CA 0.844 54.847 54.000 0.005 0.000 0.855 172 D CB 0.252 41.042 40.800 -0.016 0.000 0.951 172 D HN 0.105 nan 8.370 nan 0.000 0.500 173 K N -0.245 120.157 120.400 0.004 0.000 2.418 173 K HA 0.054 4.403 4.320 0.049 0.000 0.195 173 K C 0.095 176.713 176.600 0.029 0.000 1.035 173 K CA -0.049 56.246 56.287 0.014 0.000 1.003 173 K CB 0.699 33.217 32.500 0.031 0.000 0.793 173 K HN 0.204 nan 8.250 nan 0.000 0.494 174 I N 2.450 123.039 120.570 0.032 0.000 2.496 174 I HA -0.036 4.163 4.170 0.049 0.000 0.285 174 I C 0.529 176.656 176.117 0.017 0.000 1.080 174 I CA 0.173 61.490 61.300 0.028 0.000 1.404 174 I CB 0.844 38.860 38.000 0.026 0.000 1.403 174 I HN 0.010 nan 8.210 nan 0.000 0.539 175 S N 7.513 123.221 115.700 0.014 0.000 2.433 175 S HA 0.810 5.310 4.470 0.049 0.000 0.310 175 S C -0.611 173.993 174.600 0.008 0.000 1.097 175 S CA -0.692 57.514 58.200 0.009 0.000 1.103 175 S CB 1.067 64.272 63.200 0.008 0.000 0.992 175 S HN 0.375 nan 8.310 nan 0.000 0.469 176 I N -0.516 120.058 120.570 0.006 0.000 2.586 176 I HA 0.907 5.107 4.170 0.049 0.000 0.288 176 I C -0.193 175.925 176.117 0.002 0.000 1.147 176 I CA -0.451 60.851 61.300 0.004 0.000 1.047 176 I CB 1.208 39.210 38.000 0.004 0.000 1.244 176 I HN 0.683 nan 8.210 nan 0.000 0.429 177 S N 2.589 118.290 115.700 0.001 0.000 2.568 177 S HA 0.118 4.617 4.470 0.049 0.000 0.277 177 S C 0.091 174.691 174.600 0.000 0.000 1.000 177 S CA -0.533 57.668 58.200 0.002 0.000 1.064 177 S CB 0.236 63.438 63.200 0.003 0.000 1.319 177 S HN 0.663 nan 8.310 nan 0.000 0.458 178 E N 0.696 120.896 120.200 0.001 0.000 2.501 178 E HA -0.056 4.323 4.350 0.049 0.000 0.203 178 E C 1.316 177.915 176.600 -0.002 0.000 1.072 178 E CA 0.691 57.091 56.400 0.000 0.000 0.885 178 E CB -0.152 29.549 29.700 0.001 0.000 0.813 178 E HN 0.356 nan 8.360 nan 0.000 0.556 179 R N -0.946 119.553 120.500 -0.003 0.000 2.509 179 R HA 0.136 4.506 4.340 0.049 0.000 0.297 179 R C 0.649 176.945 176.300 -0.006 0.000 0.951 179 R CA 0.625 56.721 56.100 -0.006 0.000 1.103 179 R CB 0.696 30.991 30.300 -0.008 0.000 1.283 179 R HN 0.161 nan 8.270 nan 0.000 0.534 180 G N 1.254 110.052 108.800 -0.004 0.000 2.160 180 G HA2 -0.282 3.708 3.960 0.049 0.000 0.244 180 G HA3 -0.282 3.708 3.960 0.049 0.000 0.244 180 G C -0.325 174.572 174.900 -0.004 0.000 1.022 180 G CA 0.499 45.597 45.100 -0.004 0.000 0.741 180 G HN 0.410 nan 8.290 nan 0.000 0.508 181 E N -1.084 119.114 120.200 -0.004 0.000 2.356 181 E HA 0.573 4.952 4.350 0.049 0.000 0.275 181 E C -0.963 175.636 176.600 -0.003 0.000 0.904 181 E CA -1.154 55.242 56.400 -0.006 0.000 0.757 181 E CB 1.423 31.117 29.700 -0.010 0.000 1.232 181 E HN 0.193 nan 8.360 nan 0.000 0.442 182 L N 3.877 125.099 121.223 -0.002 0.000 2.259 182 L HA 0.332 4.702 4.340 0.049 0.000 0.288 182 L C -0.919 175.950 176.870 -0.000 0.000 1.051 182 L CA 0.058 54.898 54.840 0.001 0.000 0.824 182 L CB 0.520 42.581 42.059 0.004 0.000 1.206 182 L HN 0.497 nan 8.230 nan 0.000 0.429 183 E N 4.590 124.790 120.200 0.001 0.000 2.134 183 E HA 0.064 4.444 4.350 0.049 0.000 0.278 183 E C 0.601 177.201 176.600 -0.001 0.000 0.959 183 E CA -0.543 55.860 56.400 0.005 0.000 0.783 183 E CB 2.212 31.918 29.700 0.010 0.000 1.095 183 E HN 0.592 nan 8.360 nan 0.000 0.399 184 L N 4.122 125.348 121.223 0.005 0.000 2.042 184 L HA -0.207 4.163 4.340 0.049 0.000 0.210 184 L C 2.322 179.151 176.870 -0.068 0.000 1.076 184 L CA 2.605 57.419 54.840 -0.044 0.000 0.749 184 L CB -0.867 41.171 42.059 -0.034 0.000 0.893 184 L HN 0.720 nan 8.230 nan 0.000 0.432 185 T N -4.555 110.001 114.554 0.003 0.000 2.929 185 T HA -0.149 4.230 4.350 0.049 0.000 0.271 185 T C 1.635 176.322 174.700 -0.023 0.000 1.085 185 T CA 1.167 63.267 62.100 0.001 0.000 1.125 185 T CB -0.590 68.319 68.868 0.070 0.000 0.874 185 T HN 0.315 nan 8.240 nan 0.000 0.494 186 D N 1.939 122.331 120.400 -0.015 0.000 2.117 186 D HA 0.077 4.747 4.640 0.049 0.000 0.198 186 D C 2.464 178.749 176.300 -0.025 0.000 0.982 186 D CA 1.469 55.461 54.000 -0.013 0.000 0.828 186 D CB -0.621 40.178 40.800 -0.001 0.000 0.967 186 D HN 0.570 nan 8.370 nan 0.000 0.464 187 A N 0.610 123.409 122.820 -0.035 0.000 1.898 187 A HA -0.088 4.261 4.320 0.049 0.000 0.216 187 A C 2.352 179.871 177.584 -0.108 0.000 1.181 187 A CA 0.704 52.725 52.037 -0.028 0.000 0.620 187 A CB -0.636 18.341 19.000 -0.037 0.000 0.819 187 A HN 0.196 nan 8.150 nan 0.000 0.442 188 I N -0.083 120.398 120.570 -0.148 0.000 2.361 188 I HA -0.275 3.924 4.170 0.049 0.000 0.251 188 I C 2.215 178.232 176.117 -0.165 0.000 1.133 188 I CA 1.399 62.586 61.300 -0.189 0.000 1.413 188 I CB -0.560 37.326 38.000 -0.190 0.000 1.073 188 I HN 0.467 nan 8.210 nan 0.000 0.424 189 N N 0.705 119.338 118.700 -0.111 0.000 2.142 189 N HA -0.117 4.652 4.740 0.049 0.000 0.186 189 N C 1.983 177.425 175.510 -0.113 0.000 1.023 189 N CA 0.844 53.842 53.050 -0.087 0.000 0.852 189 N CB 0.052 38.512 38.487 -0.045 0.000 0.998 189 N HN 0.248 nan 8.380 nan 0.000 0.424 190 L N 0.622 121.772 121.223 -0.121 0.000 2.017 190 L HA -0.166 4.204 4.340 0.049 0.000 0.208 190 L C 2.587 179.196 176.870 -0.434 0.000 1.073 190 L CA 1.076 55.834 54.840 -0.136 0.000 0.745 190 L CB -0.372 41.724 42.059 0.061 0.000 0.894 190 L HN 0.309 nan 8.230 nan 0.000 0.432 191 M N -0.143 118.992 119.600 -0.775 0.000 2.159 191 M HA -0.179 4.331 4.480 0.049 0.000 0.263 191 M C 2.166 178.224 176.300 -0.403 0.000 1.063 191 M CA 1.951 56.584 55.300 -1.110 0.000 1.110 191 M CB -0.096 32.006 32.600 -0.831 0.000 1.374 191 M HN 0.245 nan 8.290 nan 0.000 0.411 192 A N 0.042 122.710 122.820 -0.253 0.000 2.172 192 A HA -0.088 4.262 4.320 0.049 0.000 0.216 192 A C 1.845 179.371 177.584 -0.096 0.000 1.154 192 A CA 0.992 52.954 52.037 -0.125 0.000 0.701 192 A CB -0.421 18.520 19.000 -0.099 0.000 0.789 192 A HN 0.406 nan 8.150 nan 0.000 0.465 193 K N 0.248 120.579 120.400 -0.114 0.000 2.116 193 K HA -0.046 4.304 4.320 0.049 0.000 0.203 193 K C 0.654 177.212 176.600 -0.070 0.000 1.052 193 K CA 1.262 57.507 56.287 -0.070 0.000 0.952 193 K CB -0.194 32.279 32.500 -0.046 0.000 0.729 193 K HN 0.440 nan 8.250 nan 0.000 0.446 194 D N -0.700 119.644 120.400 -0.094 0.000 2.324 194 D HA 0.035 4.704 4.640 0.049 0.000 0.212 194 D C 0.156 176.265 176.300 -0.317 0.000 0.984 194 D CA 0.601 54.504 54.000 -0.161 0.000 0.885 194 D CB 0.231 40.986 40.800 -0.076 0.000 0.996 194 D HN 0.229 nan 8.370 nan 0.000 0.505 195 H N -0.666 118.366 119.070 -0.064 0.000 2.679 195 H HA 0.350 4.935 4.556 0.049 0.000 0.367 195 H C -0.074 175.220 175.328 -0.057 0.000 1.162 195 H CA -0.826 55.197 56.048 -0.043 0.000 1.181 195 H CB 1.879 31.619 29.762 -0.038 0.000 1.693 195 H HN -0.282 nan 8.280 nan 0.000 0.538 196 R N 2.003 122.558 120.500 0.091 0.000 2.347 196 R HA 0.224 4.594 4.340 0.049 0.000 0.304 196 R C -1.273 175.040 176.300 0.022 0.000 1.072 196 R CA -0.206 55.913 56.100 0.033 0.000 0.980 196 R CB 0.209 30.523 30.300 0.024 0.000 0.986 196 R HN 0.413 nan 8.270 nan 0.000 0.448 197 V N 6.477 126.387 119.914 -0.006 0.000 2.304 197 V HA 0.218 4.368 4.120 0.049 0.000 0.278 197 V C 0.174 176.254 176.094 -0.023 0.000 1.018 197 V CA -0.768 61.520 62.300 -0.020 0.000 0.814 197 V CB 1.200 33.000 31.823 -0.038 0.000 1.021 197 V HN 0.719 nan 8.190 nan 0.000 0.440 198 K N 2.743 123.131 120.400 -0.021 0.000 2.414 198 K HA 0.415 4.764 4.320 0.049 0.000 0.272 198 K C -0.567 176.010 176.600 -0.039 0.000 0.993 198 K CA -0.146 56.123 56.287 -0.029 0.000 0.964 198 K CB 1.247 33.730 32.500 -0.028 0.000 0.925 198 K HN 0.420 nan 8.250 nan 0.000 0.487 199 V N 4.647 124.532 119.914 -0.049 0.000 2.448 199 V HA 0.289 4.439 4.120 0.049 0.000 0.295 199 V C -0.402 175.648 176.094 -0.074 0.000 1.025 199 V CA -0.892 61.368 62.300 -0.066 0.000 0.859 199 V CB 1.469 33.251 31.823 -0.068 0.000 0.988 199 V HN 0.532 nan 8.190 nan 0.000 0.431 200 I N 3.558 124.074 120.570 -0.090 0.000 2.362 200 I HA 0.416 4.615 4.170 0.049 0.000 0.289 200 I C 0.313 176.364 176.117 -0.109 0.000 0.994 200 I CA -0.606 60.638 61.300 -0.093 0.000 1.158 200 I CB 1.574 39.519 38.000 -0.092 0.000 1.315 200 I HN 0.699 nan 8.210 nan 0.000 0.451 201 E N 5.915 126.053 120.200 -0.103 0.000 2.180 201 E HA 0.042 4.422 4.350 0.049 0.000 0.283 201 E C -1.322 175.215 176.600 -0.104 0.000 1.061 201 E CA -0.422 55.913 56.400 -0.108 0.000 0.861 201 E CB 0.714 30.355 29.700 -0.097 0.000 1.056 201 E HN 0.456 nan 8.360 nan 0.000 0.407 202 Y N 4.166 124.327 120.300 -0.231 0.000 2.402 202 Y HA 0.022 4.601 4.550 0.049 0.000 0.333 202 Y C 0.780 176.583 175.900 -0.162 0.000 1.076 202 Y CA 0.651 58.618 58.100 -0.221 0.000 1.299 202 Y CB 0.833 39.102 38.460 -0.318 0.000 1.197 202 Y HN 0.635 nan 8.280 nan 0.000 0.517 203 E N 3.037 122.979 120.200 -0.431 0.000 2.340 203 E HA 0.130 4.510 4.350 0.049 0.000 0.198 203 E C 1.150 177.688 176.600 -0.104 0.000 0.961 203 E CA 0.226 56.508 56.400 -0.196 0.000 0.905 203 E CB 0.316 29.914 29.700 -0.169 0.000 0.884 203 E HN 0.903 nan 8.360 nan 0.000 0.491 204 G N 0.633 109.266 108.800 -0.278 0.000 2.468 204 G HA2 -0.044 3.945 3.960 0.049 0.000 0.264 204 G HA3 -0.044 3.945 3.960 0.049 0.000 0.264 204 G C -0.794 174.345 174.900 0.398 0.000 1.460 204 G CA -0.380 44.776 45.100 0.094 0.000 1.060 204 G HN 0.126 nan 8.290 nan 0.000 0.543 205 Y N -0.763 119.648 120.300 0.184 0.000 2.359 205 Y HA 0.449 5.029 4.550 0.049 0.000 0.330 205 Y C -0.510 175.396 175.900 0.009 0.000 1.143 205 Y CA -0.949 57.110 58.100 -0.070 0.000 1.318 205 Y CB 0.829 38.813 38.460 -0.793 0.000 1.234 205 Y HN 0.492 nan 8.280 nan 0.000 0.522 206 W N 8.659 129.438 121.300 -0.867 0.000 3.127 206 W HA 0.595 5.285 4.660 0.050 0.000 0.330 206 W C -2.182 173.826 176.519 -0.851 0.000 1.187 206 W CA -1.186 55.694 57.345 -0.775 0.000 1.198 206 W CB 1.671 30.733 29.460 -0.663 0.000 1.408 206 W HN 0.588 nan 8.180 nan 0.000 0.529 207 M N 6.073 124.877 119.600 -1.328 0.000 2.346 207 M HA 0.207 4.717 4.480 0.049 0.000 0.287 207 M C -1.956 173.663 176.300 -1.135 0.000 1.100 207 M CA -0.490 54.162 55.300 -1.079 0.000 0.950 207 M CB 1.299 33.562 32.600 -0.562 0.000 1.815 207 M HN 0.459 nan 8.290 nan 0.000 0.497 208 D N 4.815 124.630 120.400 -0.975 0.000 2.256 208 D HA 0.299 4.968 4.640 0.049 0.000 0.250 208 D C -0.211 175.913 176.300 -0.295 0.000 1.093 208 D CA -0.099 53.596 54.000 -0.507 0.000 0.882 208 D CB 1.040 41.713 40.800 -0.213 0.000 1.185 208 D HN 0.794 nan 8.370 nan 0.000 0.437 209 I N 2.530 122.954 120.570 -0.243 0.000 2.213 209 I HA 0.167 4.367 4.170 0.049 0.000 0.295 209 I C 1.483 177.460 176.117 -0.234 0.000 1.172 209 I CA -0.298 60.863 61.300 -0.232 0.000 1.443 209 I CB 0.384 38.264 38.000 -0.200 0.000 1.491 209 I HN 0.621 nan 8.210 nan 0.000 0.652 210 G N 5.180 113.821 108.800 -0.267 0.000 2.486 210 G HA2 0.087 4.076 3.960 0.049 0.000 0.210 210 G HA3 0.087 4.076 3.960 0.049 0.000 0.210 210 G C 0.666 175.334 174.900 -0.387 0.000 1.168 210 G CA 0.061 45.002 45.100 -0.264 0.000 0.820 210 G HN 0.341 nan 8.290 nan 0.000 0.544 211 K N -0.049 119.994 120.400 -0.596 0.000 2.281 211 K HA 0.395 4.744 4.320 0.049 0.000 0.242 211 K C -2.051 173.942 176.600 -1.012 0.000 0.971 211 K CA -2.005 53.720 56.287 -0.938 0.000 0.834 211 K CB 2.906 34.535 32.500 -1.452 0.000 1.181 211 K HN -0.255 nan 8.250 nan 0.000 0.435 212 P HA -0.150 nan 4.420 nan 0.000 0.218 212 P C 0.345 177.339 177.300 -0.510 0.000 1.148 212 P CA 1.080 63.684 63.100 -0.826 0.000 0.822 212 P CB 0.016 30.857 31.700 -1.431 0.000 0.784 213 W N -1.117 120.016 121.300 -0.279 0.000 2.699 213 W HA 0.081 4.770 4.660 0.048 0.000 0.249 213 W C 1.249 177.757 176.519 -0.018 0.000 1.280 213 W CA 0.166 57.529 57.345 0.030 0.000 1.345 213 W CB -1.985 27.557 29.460 0.136 0.000 1.128 213 W HN -0.163 nan 8.180 nan 0.000 0.642 214 N N 1.806 120.310 118.700 -0.327 0.000 2.381 214 N HA -0.116 4.653 4.740 0.049 0.000 0.182 214 N C 1.585 177.017 175.510 -0.131 0.000 1.025 214 N CA 1.499 54.437 53.050 -0.186 0.000 0.888 214 N CB -0.497 37.812 38.487 -0.297 0.000 0.965 214 N HN 0.345 nan 8.380 nan 0.000 0.438 215 I N 0.945 121.427 120.570 -0.147 0.000 2.208 215 I HA -0.252 3.947 4.170 0.049 0.000 0.245 215 I C 1.923 178.006 176.117 -0.057 0.000 1.097 215 I CA 1.029 62.262 61.300 -0.112 0.000 1.363 215 I CB -0.250 37.692 38.000 -0.096 0.000 1.051 215 I HN 0.035 nan 8.210 nan 0.000 0.413 216 I N 0.503 121.086 120.570 0.022 0.000 2.163 216 I HA -0.278 3.921 4.170 0.049 0.000 0.240 216 I C 2.181 178.298 176.117 -0.001 0.000 1.081 216 I CA 1.272 62.592 61.300 0.034 0.000 1.353 216 I CB -0.645 37.413 38.000 0.098 0.000 1.054 216 I HN 0.188 nan 8.210 nan 0.000 0.407 217 D N 1.026 121.448 120.400 0.037 0.000 2.204 217 D HA -0.212 4.457 4.640 0.049 0.000 0.189 217 D C 2.272 178.591 176.300 0.032 0.000 1.006 217 D CA 2.269 56.302 54.000 0.055 0.000 0.855 217 D CB -0.702 40.162 40.800 0.106 0.000 0.946 217 D HN 0.397 nan 8.370 nan 0.000 0.448 218 V N -1.086 118.803 119.914 -0.041 0.000 2.548 218 V HA -0.076 4.074 4.120 0.049 0.000 0.249 218 V C 1.859 177.813 176.094 -0.235 0.000 1.055 218 V CA 1.506 63.711 62.300 -0.159 0.000 1.065 218 V CB -0.492 31.080 31.823 -0.417 0.000 0.681 218 V HN 0.072 nan 8.190 nan 0.000 0.462 219 N N 0.856 119.446 118.700 -0.183 0.000 2.270 219 N HA -0.107 4.663 4.740 0.049 0.000 0.181 219 N C 1.870 177.336 175.510 -0.073 0.000 1.016 219 N CA 1.574 54.528 53.050 -0.160 0.000 0.870 219 N CB -0.116 38.303 38.487 -0.112 0.000 0.979 219 N HN 0.581 nan 8.380 nan 0.000 0.431 220 K N -0.132 120.234 120.400 -0.057 0.000 2.057 220 K HA -0.168 4.181 4.320 0.049 0.000 0.207 220 K C 1.840 178.408 176.600 -0.053 0.000 1.049 220 K CA 1.036 57.278 56.287 -0.076 0.000 0.931 220 K CB -0.206 32.099 32.500 -0.325 0.000 0.714 220 K HN 0.227 nan 8.250 nan 0.000 0.440 221 W N 1.409 122.556 121.300 -0.255 0.000 2.354 221 W HA -0.244 4.446 4.660 0.049 0.000 0.315 221 W C 2.210 178.593 176.519 -0.226 0.000 1.206 221 W CA 2.278 59.414 57.345 -0.347 0.000 1.290 221 W CB -0.336 28.647 29.460 -0.794 0.000 1.152 221 W HN 0.094 nan 8.180 nan 0.000 0.489 222 A N 0.113 122.954 122.820 0.034 0.000 1.892 222 A HA -0.257 4.093 4.320 0.049 0.000 0.218 222 A C 1.930 179.412 177.584 -0.170 0.000 1.188 222 A CA 1.974 53.978 52.037 -0.054 0.000 0.631 222 A CB -1.306 17.637 19.000 -0.096 0.000 0.822 222 A HN 0.421 nan 8.150 nan 0.000 0.447 223 L N -0.034 121.127 121.223 -0.105 0.000 2.083 223 L HA -0.158 4.212 4.340 0.049 0.000 0.209 223 L C 1.490 178.321 176.870 -0.066 0.000 1.083 223 L CA 2.396 57.214 54.840 -0.036 0.000 0.752 223 L CB -0.717 41.390 42.059 0.079 0.000 0.899 223 L HN 0.338 nan 8.230 nan 0.000 0.433 224 D N -0.995 119.326 120.400 -0.132 0.000 2.183 224 D HA -0.087 4.583 4.640 0.049 0.000 0.203 224 D C 1.626 177.751 176.300 -0.291 0.000 0.969 224 D CA 1.149 55.054 54.000 -0.158 0.000 0.842 224 D CB 0.098 40.788 40.800 -0.183 0.000 0.957 224 D HN 0.497 nan 8.370 nan 0.000 0.484 225 N N -1.169 117.203 118.700 -0.545 0.000 2.397 225 N HA 0.195 4.965 4.740 0.049 0.000 0.190 225 N C 1.356 176.634 175.510 -0.386 0.000 1.099 225 N CA 0.031 52.710 53.050 -0.618 0.000 0.876 225 N CB 0.803 38.437 38.487 -1.422 0.000 1.143 225 N HN -0.012 nan 8.380 nan 0.000 0.468 226 L N 0.401 121.443 121.223 -0.302 0.000 2.590 226 L HA 0.327 4.697 4.340 0.049 0.000 0.227 226 L C -0.095 176.627 176.870 -0.247 0.000 1.099 226 L CA -0.118 54.623 54.840 -0.165 0.000 0.872 226 L CB 0.370 42.464 42.059 0.059 0.000 1.088 226 L HN -0.012 nan 8.230 nan 0.000 0.479 227 V N -4.697 115.066 119.914 -0.251 0.000 3.040 227 V HA 0.618 4.767 4.120 0.049 0.000 0.312 227 V C -0.990 175.026 176.094 -0.129 0.000 1.115 227 V CA -0.845 61.333 62.300 -0.203 0.000 0.998 227 V CB 2.323 34.159 31.823 0.022 0.000 1.042 227 V HN -0.195 nan 8.190 nan 0.000 0.433 228 F N 0.170 120.134 119.950 0.023 0.000 2.546 228 F HA 0.664 5.220 4.527 0.048 0.000 0.320 228 F C 0.921 176.721 175.800 -0.001 0.000 1.076 228 F CA -1.287 56.715 58.000 0.002 0.000 0.928 228 F CB 1.944 40.944 39.000 -0.000 0.000 1.189 228 F HN 0.694 nan 8.300 nan 0.000 0.465 229 S N 2.408 118.226 115.700 0.195 0.000 2.784 229 S HA 0.165 4.664 4.470 0.049 0.000 0.322 229 S C -0.451 174.186 174.600 0.062 0.000 1.234 229 S CA 0.175 58.420 58.200 0.074 0.000 1.064 229 S CB -0.560 62.650 63.200 0.017 0.000 0.787 229 S HN 0.608 nan 8.310 nan 0.000 0.506 230 Q N 2.771 122.587 119.800 0.027 0.000 2.472 230 Q HA 0.472 4.841 4.340 0.049 0.000 0.281 230 Q C -1.556 174.431 176.000 -0.022 0.000 0.997 230 Q CA -1.163 54.647 55.803 0.012 0.000 0.828 230 Q CB 1.098 29.855 28.738 0.031 0.000 1.443 230 Q HN 0.446 nan 8.270 nan 0.000 0.390 231 N N 1.923 120.608 118.700 -0.024 0.000 2.573 231 N HA 0.337 5.107 4.740 0.049 0.000 0.262 231 N C -0.912 174.579 175.510 -0.032 0.000 1.029 231 N CA -0.492 52.535 53.050 -0.037 0.000 0.882 231 N CB 1.005 39.469 38.487 -0.037 0.000 1.204 231 N HN 0.820 nan 8.380 nan 0.000 0.519 232 L N 1.298 122.497 121.223 -0.040 0.000 2.667 232 L HA 0.464 4.833 4.340 0.049 0.000 0.232 232 L C 1.321 178.169 176.870 -0.037 0.000 1.138 232 L CA -0.275 54.545 54.840 -0.033 0.000 0.921 232 L CB 0.179 42.220 42.059 -0.031 0.000 1.180 232 L HN 0.468 nan 8.230 nan 0.000 0.487 233 G N -0.295 108.479 108.800 -0.044 0.000 2.857 233 G HA2 0.194 4.184 3.960 0.049 0.000 0.217 233 G HA3 0.194 4.184 3.960 0.049 0.000 0.217 233 G C -1.045 173.835 174.900 -0.033 0.000 1.357 233 G CA -0.403 44.672 45.100 -0.043 0.000 1.033 233 G HN 0.104 nan 8.290 nan 0.000 0.571 234 N N -0.764 117.917 118.700 -0.032 0.000 2.483 234 N HA 0.439 5.209 4.740 0.049 0.000 0.267 234 N C -1.263 174.231 175.510 -0.026 0.000 0.998 234 N CA -0.379 52.656 53.050 -0.025 0.000 0.918 234 N CB 1.777 40.252 38.487 -0.020 0.000 1.215 234 N HN 0.189 nan 8.380 nan 0.000 0.500 235 V N 2.993 122.892 119.914 -0.025 0.000 2.384 235 V HA 0.363 4.513 4.120 0.049 0.000 0.287 235 V C 0.526 176.610 176.094 -0.018 0.000 1.020 235 V CA -0.782 61.504 62.300 -0.024 0.000 0.850 235 V CB 1.126 32.931 31.823 -0.030 0.000 0.987 235 V HN 0.634 nan 8.190 nan 0.000 0.436 236 E N 2.199 122.391 120.200 -0.013 0.000 2.376 236 E HA 0.175 4.555 4.350 0.049 0.000 0.254 236 E C -0.540 176.055 176.600 -0.009 0.000 1.213 236 E CA -0.679 55.715 56.400 -0.009 0.000 0.945 236 E CB 0.636 30.333 29.700 -0.004 0.000 1.057 236 E HN 0.603 nan 8.360 nan 0.000 0.479 237 D N 0.511 120.907 120.400 -0.006 0.000 2.378 237 D HA -0.017 4.653 4.640 0.049 0.000 0.238 237 D C -0.250 176.049 176.300 -0.002 0.000 1.180 237 D CA 0.444 54.441 54.000 -0.006 0.000 0.895 237 D CB 0.253 41.051 40.800 -0.004 0.000 1.192 237 D HN 0.430 nan 8.370 nan 0.000 0.438 238 N N -0.959 117.740 118.700 -0.001 0.000 2.727 238 N HA -0.174 4.596 4.740 0.049 0.000 0.249 238 N C -1.084 174.433 175.510 0.012 0.000 1.048 238 N CA 0.070 53.124 53.050 0.007 0.000 0.714 238 N CB -0.749 37.745 38.487 0.012 0.000 0.959 238 N HN 0.033 nan 8.380 nan 0.000 0.544 239 V N -0.063 119.848 119.914 -0.004 0.000 2.398 239 V HA 0.379 4.528 4.120 0.049 0.000 0.286 239 V C 0.420 176.483 176.094 -0.051 0.000 1.026 239 V CA -0.587 61.707 62.300 -0.011 0.000 0.868 239 V CB 1.865 33.678 31.823 -0.017 0.000 0.982 239 V HN 0.112 nan 8.190 nan 0.000 0.443 240 K N 5.308 125.650 120.400 -0.097 0.000 2.213 240 K HA 0.585 4.935 4.320 0.049 0.000 0.270 240 K C -1.100 175.307 176.600 -0.322 0.000 1.002 240 K CA -0.304 55.840 56.287 -0.238 0.000 0.868 240 K CB 0.752 33.030 32.500 -0.371 0.000 1.093 240 K HN 0.472 nan 8.250 nan 0.000 0.454 241 I N 4.824 125.252 120.570 -0.236 0.000 2.418 241 I HA 0.349 4.548 4.170 0.049 0.000 0.287 241 I C -0.482 175.526 176.117 -0.183 0.000 1.008 241 I CA -0.738 60.446 61.300 -0.194 0.000 1.104 241 I CB 1.431 39.361 38.000 -0.117 0.000 1.264 241 I HN 0.602 nan 8.210 nan 0.000 0.438 242 K N 3.773 124.062 120.400 -0.184 0.000 2.259 242 K HA 0.789 5.138 4.320 0.049 0.000 0.252 242 K C 0.377 176.925 176.600 -0.086 0.000 0.936 242 K CA -0.612 55.602 56.287 -0.122 0.000 0.810 242 K CB 2.505 34.939 32.500 -0.111 0.000 1.143 242 K HN 0.816 nan 8.250 nan 0.000 0.427 243 G N 1.912 110.671 108.800 -0.067 0.000 2.642 243 G HA2 -0.297 3.693 3.960 0.049 0.000 0.231 243 G HA3 -0.297 3.693 3.960 0.049 0.000 0.231 243 G C -0.893 173.971 174.900 -0.060 0.000 1.338 243 G CA -0.419 44.645 45.100 -0.061 0.000 0.883 243 G HN 0.651 nan 8.290 nan 0.000 0.570 244 K N -0.228 120.136 120.400 -0.059 0.000 2.312 244 K HA 0.550 4.900 4.320 0.049 0.000 0.287 244 K C -0.588 175.985 176.600 -0.044 0.000 1.062 244 K CA -0.519 55.745 56.287 -0.038 0.000 0.934 244 K CB 0.714 33.204 32.500 -0.017 0.000 1.027 244 K HN 0.635 nan 8.250 nan 0.000 0.478 245 V N 6.029 125.922 119.914 -0.034 0.000 2.623 245 V HA 0.346 4.495 4.120 0.049 0.000 0.304 245 V C -0.746 175.324 176.094 -0.040 0.000 1.054 245 V CA -0.975 61.298 62.300 -0.045 0.000 0.882 245 V CB 1.603 33.388 31.823 -0.062 0.000 1.002 245 V HN 0.662 nan 8.190 nan 0.000 0.424 246 I N 5.770 126.304 120.570 -0.059 0.000 2.307 246 I HA 0.447 4.647 4.170 0.049 0.000 0.289 246 I C -0.177 175.798 176.117 -0.236 0.000 1.021 246 I CA 0.150 61.383 61.300 -0.112 0.000 1.224 246 I CB 1.126 39.083 38.000 -0.072 0.000 1.376 246 I HN 0.413 nan 8.210 nan 0.000 0.470 247 I N 6.349 126.816 120.570 -0.172 0.000 2.328 247 I HA 0.310 4.510 4.170 0.049 0.000 0.287 247 I C 0.350 176.365 176.117 -0.170 0.000 1.012 247 I CA -0.647 60.545 61.300 -0.179 0.000 1.195 247 I CB 0.674 38.608 38.000 -0.110 0.000 1.350 247 I HN 0.484 nan 8.210 nan 0.000 0.464 248 E N 5.369 125.436 120.200 -0.221 0.000 2.351 248 E HA 0.144 4.524 4.350 0.049 0.000 0.255 248 E C -0.096 176.450 176.600 -0.089 0.000 1.188 248 E CA -0.540 55.770 56.400 -0.150 0.000 0.940 248 E CB 0.829 30.429 29.700 -0.167 0.000 1.094 248 E HN 0.629 nan 8.360 nan 0.000 0.474 249 E N 0.657 120.823 120.200 -0.055 0.000 2.415 249 E HA -0.095 4.284 4.350 0.049 0.000 0.262 249 E C -0.554 176.023 176.600 -0.038 0.000 1.038 249 E CA -0.148 56.229 56.400 -0.039 0.000 0.921 249 E CB 0.302 29.988 29.700 -0.024 0.000 0.950 249 E HN 0.296 nan 8.360 nan 0.000 0.438 250 D N -0.320 120.060 120.400 -0.032 0.000 3.046 250 D HA -0.207 4.463 4.640 0.049 0.000 0.210 250 D C -0.217 176.062 176.300 -0.034 0.000 1.124 250 D CA 1.443 55.426 54.000 -0.028 0.000 0.986 250 D CB -1.452 39.335 40.800 -0.022 0.000 1.118 250 D HN 0.683 nan 8.370 nan 0.000 0.416 251 A N 0.656 123.448 122.820 -0.047 0.000 2.388 251 A HA 0.420 4.770 4.320 0.049 0.000 0.257 251 A C 0.425 177.984 177.584 -0.042 0.000 1.095 251 A CA 0.105 52.110 52.037 -0.053 0.000 0.791 251 A CB 0.666 19.618 19.000 -0.079 0.000 1.029 251 A HN 0.182 nan 8.150 nan 0.000 0.489 252 E N 2.132 122.311 120.200 -0.036 0.000 2.199 252 E HA 0.569 4.949 4.350 0.049 0.000 0.265 252 E C -1.548 175.037 176.600 -0.025 0.000 0.882 252 E CA -0.473 55.911 56.400 -0.027 0.000 0.759 252 E CB 0.949 30.637 29.700 -0.020 0.000 1.148 252 E HN 0.576 nan 8.360 nan 0.000 0.412 253 I N 4.914 125.471 120.570 -0.022 0.000 2.420 253 I HA 0.295 4.495 4.170 0.049 0.000 0.282 253 I C -0.141 175.971 176.117 -0.007 0.000 1.019 253 I CA -0.857 60.434 61.300 -0.016 0.000 1.130 253 I CB 1.424 39.411 38.000 -0.023 0.000 1.262 253 I HN 0.371 nan 8.210 nan 0.000 0.454 254 K N 3.500 123.901 120.400 0.000 0.000 2.126 254 K HA 0.372 4.721 4.320 0.049 0.000 0.257 254 K C 0.263 176.870 176.600 0.012 0.000 1.007 254 K CA -0.545 55.745 56.287 0.006 0.000 0.928 254 K CB 0.904 33.409 32.500 0.009 0.000 1.013 254 K HN 0.467 nan 8.250 nan 0.000 0.473 255 S N 0.448 116.155 115.700 0.011 0.000 2.558 255 S HA 0.123 4.622 4.470 0.049 0.000 0.287 255 S C 1.316 175.931 174.600 0.026 0.000 1.321 255 S CA 0.677 58.886 58.200 0.016 0.000 1.048 255 S CB 0.414 63.621 63.200 0.012 0.000 0.844 255 S HN 0.948 nan 8.310 nan 0.000 0.512 256 G N 1.853 110.674 108.800 0.035 0.000 2.241 256 G HA2 -0.264 3.725 3.960 0.049 0.000 0.244 256 G HA3 -0.264 3.725 3.960 0.049 0.000 0.244 256 G C 0.228 175.173 174.900 0.075 0.000 0.998 256 G CA 0.115 45.243 45.100 0.046 0.000 0.621 256 G HN 0.807 nan 8.290 nan 0.000 0.519 257 T N 0.703 115.300 114.554 0.072 0.000 2.928 257 T HA 0.399 4.778 4.350 0.049 0.000 0.305 257 T C -0.505 174.283 174.700 0.148 0.000 1.035 257 T CA 0.634 62.795 62.100 0.101 0.000 1.145 257 T CB 1.178 70.085 68.868 0.064 0.000 0.963 257 T HN 0.388 nan 8.240 nan 0.000 0.545 258 Y N 2.993 123.321 120.300 0.047 0.000 2.361 258 Y HA 0.591 5.173 4.550 0.053 0.000 0.337 258 Y C -0.830 175.165 175.900 0.159 0.000 0.965 258 Y CA -1.090 57.037 58.100 0.044 0.000 1.091 258 Y CB 0.941 39.349 38.460 -0.086 0.000 1.182 258 Y HN 0.534 nan 8.280 nan 0.000 0.450 259 I N 5.739 126.296 120.570 -0.022 0.000 2.447 259 I HA 0.316 4.515 4.170 0.049 0.000 0.287 259 I C -1.121 174.978 176.117 -0.031 0.000 1.023 259 I CA -0.652 60.671 61.300 0.039 0.000 1.083 259 I CB 1.988 39.973 38.000 -0.025 0.000 1.245 259 I HN 0.566 nan 8.210 nan 0.000 0.434 260 E N 4.870 125.124 120.200 0.090 0.000 2.102 260 E HA 0.405 4.784 4.350 0.049 0.000 0.263 260 E C 0.179 176.758 176.600 -0.035 0.000 0.894 260 E CA -0.500 55.929 56.400 0.048 0.000 0.746 260 E CB 1.775 31.581 29.700 0.176 0.000 1.129 260 E HN 0.756 nan 8.360 nan 0.000 0.416 261 G N 3.731 112.485 108.800 -0.077 0.000 2.634 261 G HA2 0.242 4.231 3.960 0.049 0.000 0.255 261 G HA3 0.242 4.231 3.960 0.049 0.000 0.255 261 G C -2.211 172.559 174.900 -0.216 0.000 1.205 261 G CA -0.939 44.082 45.100 -0.132 0.000 0.884 261 G HN 0.290 nan 8.290 nan 0.000 0.549 262 P HA 0.383 nan 4.420 nan 0.000 0.280 262 P C -0.859 176.284 177.300 -0.261 0.000 1.244 262 P CA -0.272 62.647 63.100 -0.302 0.000 0.784 262 P CB 1.701 33.180 31.700 -0.368 0.000 0.913 263 V N 4.097 123.946 119.914 -0.108 0.000 2.808 263 V HA 0.262 4.412 4.120 0.049 0.000 0.308 263 V C -1.187 174.928 176.094 0.035 0.000 1.099 263 V CA -0.667 61.610 62.300 -0.040 0.000 0.920 263 V CB 2.217 34.010 31.823 -0.051 0.000 1.014 263 V HN 0.473 nan 8.190 nan 0.000 0.425 264 Y N 5.357 125.631 120.300 -0.043 0.000 2.328 264 Y HA 0.712 5.291 4.550 0.048 0.000 0.337 264 Y C -0.366 175.518 175.900 -0.026 0.000 0.966 264 Y CA -0.677 57.407 58.100 -0.027 0.000 1.136 264 Y CB 1.395 39.846 38.460 -0.015 0.000 1.170 264 Y HN 0.554 nan 8.280 nan 0.000 0.470 265 I N 6.982 127.261 120.570 -0.486 0.000 2.405 265 I HA 0.363 4.563 4.170 0.049 0.000 0.280 265 I C 0.761 176.603 176.117 -0.459 0.000 1.027 265 I CA -0.710 60.400 61.300 -0.316 0.000 1.161 265 I CB 0.992 38.878 38.000 -0.190 0.000 1.300 265 I HN 0.833 nan 8.210 nan 0.000 0.463 266 G N 5.389 114.042 108.800 -0.245 0.000 2.664 266 G HA2 0.143 4.132 3.960 0.049 0.000 0.242 266 G HA3 0.143 4.132 3.960 0.049 0.000 0.242 266 G C 0.025 174.874 174.900 -0.086 0.000 1.225 266 G CA -0.625 44.418 45.100 -0.095 0.000 0.849 266 G HN 0.715 nan 8.290 nan 0.000 0.581 267 K N -0.122 120.255 120.400 -0.039 0.000 2.436 267 K HA 0.371 4.721 4.320 0.049 0.000 0.275 267 K C 1.061 177.644 176.600 -0.029 0.000 0.999 267 K CA 0.220 56.484 56.287 -0.038 0.000 0.980 267 K CB 0.444 32.935 32.500 -0.016 0.000 0.919 267 K HN 1.376 nan 8.250 nan 0.000 0.484 268 G N 1.438 110.218 108.800 -0.033 0.000 2.184 268 G HA2 -0.304 3.686 3.960 0.049 0.000 0.264 268 G HA3 -0.304 3.686 3.960 0.049 0.000 0.264 268 G C -0.048 174.834 174.900 -0.031 0.000 0.975 268 G CA 0.376 45.460 45.100 -0.027 0.000 0.642 268 G HN 0.660 nan 8.290 nan 0.000 0.536 269 S N -0.010 115.666 115.700 -0.040 0.000 2.579 269 S HA 0.437 4.937 4.470 0.049 0.000 0.275 269 S C 0.255 174.832 174.600 -0.038 0.000 1.345 269 S CA 0.220 58.395 58.200 -0.042 0.000 1.031 269 S CB 1.633 64.802 63.200 -0.052 0.000 0.892 269 S HN 0.487 nan 8.310 nan 0.000 0.529 270 E N 1.953 122.131 120.200 -0.036 0.000 2.220 270 E HA 0.371 4.751 4.350 0.049 0.000 0.256 270 E C -1.400 175.183 176.600 -0.028 0.000 0.881 270 E CA -0.499 55.883 56.400 -0.029 0.000 0.766 270 E CB 0.490 30.174 29.700 -0.026 0.000 1.187 270 E HN 0.343 nan 8.360 nan 0.000 0.419 271 I N 3.314 123.872 120.570 -0.021 0.000 2.465 271 I HA 0.614 4.814 4.170 0.049 0.000 0.291 271 I C 0.778 176.896 176.117 0.001 0.000 1.014 271 I CA -0.119 61.174 61.300 -0.011 0.000 1.093 271 I CB 0.559 38.553 38.000 -0.010 0.000 1.267 271 I HN 0.816 nan 8.210 nan 0.000 0.431 272 G N 7.777 116.584 108.800 0.012 0.000 2.660 272 G HA2 -0.072 3.917 3.960 0.049 0.000 0.247 272 G HA3 -0.072 3.917 3.960 0.049 0.000 0.247 272 G C -3.103 171.809 174.900 0.019 0.000 1.328 272 G CA -0.955 44.159 45.100 0.023 0.000 0.884 272 G HN 0.492 nan 8.290 nan 0.000 0.531 273 P HA 0.285 nan 4.420 nan 0.000 0.274 273 P C 0.060 177.386 177.300 0.043 0.000 1.246 273 P CA 0.138 63.257 63.100 0.031 0.000 0.795 273 P CB 0.325 32.042 31.700 0.028 0.000 1.006 274 N N -2.062 116.667 118.700 0.048 0.000 2.758 274 N HA -0.106 4.663 4.740 0.049 0.000 0.248 274 N C -0.579 174.978 175.510 0.078 0.000 1.076 274 N CA 0.846 53.928 53.050 0.054 0.000 0.696 274 N CB -2.127 36.384 38.487 0.040 0.000 0.979 274 N HN 0.323 nan 8.380 nan 0.000 0.550 275 S N 0.005 115.762 115.700 0.095 0.000 2.672 275 S HA 0.512 5.012 4.470 0.049 0.000 0.276 275 S C -0.414 174.322 174.600 0.227 0.000 1.207 275 S CA -0.483 57.795 58.200 0.131 0.000 1.002 275 S CB 1.766 65.021 63.200 0.091 0.000 0.998 275 S HN 0.295 nan 8.310 nan 0.000 0.542 276 Y N 2.035 122.383 120.300 0.081 0.000 2.363 276 Y HA 0.476 5.046 4.550 0.034 0.000 0.325 276 Y C -1.599 174.360 175.900 0.099 0.000 0.984 276 Y CA -1.675 56.492 58.100 0.112 0.000 1.248 276 Y CB 0.074 38.589 38.460 0.091 0.000 1.116 276 Y HN 0.486 nan 8.280 nan 0.000 0.470 277 L N 7.299 128.646 121.223 0.206 0.000 2.265 277 L HA 0.600 4.970 4.340 0.049 0.000 0.289 277 L C 0.271 177.106 176.870 -0.059 0.000 1.033 277 L CA -0.565 54.284 54.840 0.015 0.000 0.814 277 L CB 1.163 43.239 42.059 0.028 0.000 1.203 277 L HN 0.526 nan 8.230 nan 0.000 0.423 278 R N 2.904 123.286 120.500 -0.198 0.000 2.608 278 R HA 0.470 4.840 4.340 0.049 0.000 0.255 278 R C -2.399 173.848 176.300 -0.088 0.000 1.086 278 R CA -1.892 54.102 56.100 -0.177 0.000 1.125 278 R CB 0.446 30.577 30.300 -0.281 0.000 1.193 278 R HN 0.280 nan 8.270 nan 0.000 0.553 279 P HA -0.116 nan 4.420 nan 0.000 0.261 279 P C -1.180 176.070 177.300 -0.082 0.000 1.173 279 P CA 0.886 63.878 63.100 -0.180 0.000 0.760 279 P CB 0.096 31.729 31.700 -0.113 0.000 0.783 280 Y N -0.573 119.725 120.300 -0.002 0.000 4.134 280 Y HA -0.209 4.370 4.550 0.048 0.000 0.234 280 Y C 0.493 176.386 175.900 -0.011 0.000 1.200 280 Y CA 0.546 58.643 58.100 -0.005 0.000 1.958 280 Y CB -2.976 35.481 38.460 -0.005 0.000 1.605 280 Y HN 0.240 nan 8.280 nan 0.000 0.690 281 T N 1.973 116.550 114.554 0.038 0.000 2.761 281 T HA 0.580 4.959 4.350 0.049 0.000 0.296 281 T C 0.366 175.104 174.700 0.063 0.000 0.934 281 T CA -0.031 62.084 62.100 0.025 0.000 1.091 281 T CB 0.543 69.402 68.868 -0.015 0.000 0.896 281 T HN 0.153 nan 8.240 nan 0.000 0.515 282 I N 4.609 125.221 120.570 0.069 0.000 2.420 282 I HA 0.319 4.518 4.170 0.049 0.000 0.282 282 I C -0.499 175.676 176.117 0.096 0.000 1.019 282 I CA -0.262 61.106 61.300 0.113 0.000 1.130 282 I CB 1.257 39.286 38.000 0.050 0.000 1.262 282 I HN 0.411 nan 8.210 nan 0.000 0.454 283 L N 6.947 128.267 121.223 0.162 0.000 2.277 283 L HA 0.333 4.702 4.340 0.049 0.000 0.284 283 L C 1.288 178.265 176.870 0.179 0.000 1.028 283 L CA -0.447 54.449 54.840 0.094 0.000 0.835 283 L CB 1.481 43.557 42.059 0.030 0.000 1.215 283 L HN 0.556 nan 8.230 nan 0.000 0.425 284 V N 2.061 122.041 119.914 0.110 0.000 2.343 284 V HA -0.013 4.137 4.120 0.049 0.000 0.247 284 V C 0.650 176.837 176.094 0.156 0.000 1.051 284 V CA 1.657 64.038 62.300 0.136 0.000 1.036 284 V CB 0.088 31.933 31.823 0.036 0.000 0.654 284 V HN 0.958 nan 8.190 nan 0.000 0.451 285 E N -0.927 119.316 120.200 0.071 0.000 2.537 285 E HA 0.256 4.636 4.350 0.049 0.000 0.301 285 E C -0.635 175.966 176.600 0.002 0.000 0.990 285 E CA -0.530 55.895 56.400 0.041 0.000 0.828 285 E CB 1.154 30.875 29.700 0.035 0.000 1.243 285 E HN 0.310 nan 8.360 nan 0.000 0.414 286 K N 1.736 122.130 120.400 -0.009 0.000 3.077 286 K HA -0.180 4.170 4.320 0.049 0.000 0.264 286 K C -0.681 175.899 176.600 -0.033 0.000 1.008 286 K CA 0.719 56.993 56.287 -0.021 0.000 0.740 286 K CB -1.136 31.353 32.500 -0.019 0.000 1.273 286 K HN 0.450 nan 8.250 nan 0.000 0.477 287 N N 1.415 120.093 118.700 -0.037 0.000 2.473 287 N HA 0.205 4.975 4.740 0.049 0.000 0.291 287 N C -0.324 175.153 175.510 -0.054 0.000 1.083 287 N CA -0.492 52.526 53.050 -0.052 0.000 0.951 287 N CB 1.697 40.153 38.487 -0.052 0.000 1.164 287 N HN 0.090 nan 8.380 nan 0.000 0.480 288 K N 2.224 122.584 120.400 -0.067 0.000 2.307 288 K HA 0.426 4.775 4.320 0.049 0.000 0.263 288 K C -1.242 175.311 176.600 -0.078 0.000 0.973 288 K CA -0.444 55.804 56.287 -0.065 0.000 0.846 288 K CB 0.607 33.067 32.500 -0.066 0.000 1.100 288 K HN 0.365 nan 8.250 nan 0.000 0.438 289 I N 4.277 124.810 120.570 -0.061 0.000 2.439 289 I HA 0.395 4.594 4.170 0.049 0.000 0.285 289 I C 0.595 176.690 176.117 -0.037 0.000 1.021 289 I CA -0.505 60.764 61.300 -0.052 0.000 1.091 289 I CB 0.944 38.925 38.000 -0.033 0.000 1.242 289 I HN 0.864 nan 8.210 nan 0.000 0.439 290 G N 4.229 113.000 108.800 -0.049 0.000 2.736 290 G HA2 0.699 4.689 3.960 0.049 0.000 0.229 290 G HA3 0.699 4.689 3.960 0.049 0.000 0.229 290 G C -0.484 174.428 174.900 0.020 0.000 1.380 290 G CA -0.537 44.540 45.100 -0.039 0.000 1.040 290 G HN 0.663 nan 8.290 nan 0.000 0.568 291 A N -1.141 121.708 122.820 0.048 0.000 2.401 291 A HA 0.519 4.868 4.320 0.049 0.000 0.259 291 A C 1.037 178.677 177.584 0.093 0.000 1.103 291 A CA 0.768 52.850 52.037 0.074 0.000 0.789 291 A CB -0.201 18.850 19.000 0.084 0.000 1.035 291 A HN 1.672 nan 8.150 nan 0.000 0.491 292 S N -0.678 115.076 115.700 0.089 0.000 3.641 292 S HA -0.136 4.364 4.470 0.049 0.000 0.346 292 S C -0.010 174.662 174.600 0.121 0.000 1.074 292 S CA 0.838 59.097 58.200 0.099 0.000 1.026 292 S CB -2.057 61.196 63.200 0.088 0.000 0.908 292 S HN 1.072 nan 8.310 nan 0.000 0.479 293 V N 1.164 121.149 119.914 0.118 0.000 2.417 293 V HA 0.578 4.727 4.120 0.049 0.000 0.291 293 V C 0.232 176.413 176.094 0.145 0.000 1.024 293 V CA -0.514 61.858 62.300 0.119 0.000 0.861 293 V CB 1.907 33.770 31.823 0.067 0.000 0.985 293 V HN 0.443 nan 8.190 nan 0.000 0.436 294 E N 3.471 123.776 120.200 0.175 0.000 2.199 294 E HA 0.735 5.114 4.350 0.049 0.000 0.269 294 E C -1.792 174.842 176.600 0.058 0.000 0.899 294 E CA -0.482 56.020 56.400 0.169 0.000 0.772 294 E CB 2.243 32.117 29.700 0.291 0.000 1.155 294 E HN 0.478 nan 8.360 nan 0.000 0.408 295 V N 3.965 123.851 119.914 -0.046 0.000 2.735 295 V HA 0.545 4.695 4.120 0.049 0.000 0.310 295 V C -0.585 175.432 176.094 -0.127 0.000 1.061 295 V CA -0.860 61.362 62.300 -0.129 0.000 0.913 295 V CB 2.001 33.763 31.823 -0.102 0.000 1.005 295 V HN 0.611 nan 8.190 nan 0.000 0.428 296 K N 2.671 122.989 120.400 -0.137 0.000 2.553 296 K HA 0.349 4.699 4.320 0.049 0.000 0.250 296 K C -0.286 176.297 176.600 -0.028 0.000 0.953 296 K CA -0.507 55.746 56.287 -0.056 0.000 0.800 296 K CB 1.707 34.221 32.500 0.023 0.000 1.243 296 K HN 0.860 nan 8.250 nan 0.000 0.435 297 E N 1.660 121.891 120.200 0.052 0.000 2.210 297 E HA -0.178 4.202 4.350 0.049 0.000 0.201 297 E C -1.615 175.004 176.600 0.032 0.000 1.339 297 E CA 0.835 57.296 56.400 0.102 0.000 0.699 297 E CB -0.823 28.936 29.700 0.098 0.000 1.126 297 E HN 0.510 nan 8.360 nan 0.000 0.355 298 S N -0.432 115.276 115.700 0.014 0.000 2.588 298 S HA 0.627 5.127 4.470 0.049 0.000 0.275 298 S C -0.863 173.735 174.600 -0.004 0.000 1.130 298 S CA -0.650 57.540 58.200 -0.017 0.000 0.855 298 S CB 2.376 65.525 63.200 -0.084 0.000 1.116 298 S HN 0.158 nan 8.310 nan 0.000 0.472 299 V N 2.679 122.589 119.914 -0.007 0.000 2.384 299 V HA 0.530 4.680 4.120 0.049 0.000 0.287 299 V C -0.841 175.231 176.094 -0.037 0.000 1.020 299 V CA -0.362 61.931 62.300 -0.012 0.000 0.850 299 V CB 0.944 32.762 31.823 -0.009 0.000 0.987 299 V HN 0.727 nan 8.190 nan 0.000 0.436 300 I N 5.940 126.482 120.570 -0.048 0.000 2.411 300 I HA 0.423 4.622 4.170 0.049 0.000 0.284 300 I C 0.166 176.245 176.117 -0.063 0.000 1.012 300 I CA -0.185 61.064 61.300 -0.085 0.000 1.119 300 I CB 1.665 39.592 38.000 -0.121 0.000 1.261 300 I HN 0.498 nan 8.210 nan 0.000 0.448 301 M N 3.160 122.717 119.600 -0.071 0.000 2.154 301 M HA 0.281 4.790 4.480 0.049 0.000 0.251 301 M C 0.140 176.406 176.300 -0.057 0.000 1.200 301 M CA -0.639 54.631 55.300 -0.050 0.000 0.967 301 M CB 0.395 32.968 32.600 -0.046 0.000 1.362 301 M HN 0.371 nan 8.290 nan 0.000 0.522 302 E N 0.817 120.992 120.200 -0.041 0.000 2.608 302 E HA 0.143 4.523 4.350 0.049 0.000 0.259 302 E C 0.902 177.462 176.600 -0.066 0.000 0.951 302 E CA 1.359 57.736 56.400 -0.038 0.000 0.945 302 E CB -0.290 29.395 29.700 -0.024 0.000 0.916 302 E HN 0.816 nan 8.360 nan 0.000 0.477 303 G N 2.636 111.403 108.800 -0.055 0.000 2.175 303 G HA2 -0.356 3.634 3.960 0.049 0.000 0.265 303 G HA3 -0.356 3.634 3.960 0.049 0.000 0.265 303 G C 0.386 175.234 174.900 -0.087 0.000 0.979 303 G CA 0.468 45.530 45.100 -0.062 0.000 0.663 303 G HN 0.488 nan 8.290 nan 0.000 0.533 304 S N 0.272 115.908 115.700 -0.107 0.000 2.580 304 S HA 0.544 5.043 4.470 0.049 0.000 0.274 304 S C 0.343 174.863 174.600 -0.132 0.000 1.329 304 S CA 0.004 58.121 58.200 -0.138 0.000 1.036 304 S CB 1.077 64.171 63.200 -0.177 0.000 0.919 304 S HN 0.441 nan 8.310 nan 0.000 0.515 305 K N 2.357 122.676 120.400 -0.135 0.000 2.426 305 K HA 0.468 4.818 4.320 0.049 0.000 0.254 305 K C -1.202 175.319 176.600 -0.132 0.000 0.936 305 K CA -0.591 55.627 56.287 -0.115 0.000 0.801 305 K CB 1.436 33.894 32.500 -0.070 0.000 1.139 305 K HN 0.376 nan 8.250 nan 0.000 0.424 306 I N 4.500 124.986 120.570 -0.139 0.000 2.750 306 I HA 0.164 4.364 4.170 0.049 0.000 0.279 306 I C -1.944 174.116 176.117 -0.095 0.000 1.206 306 I CA -2.070 59.172 61.300 -0.097 0.000 1.101 306 I CB 0.648 38.558 38.000 -0.149 0.000 1.431 306 I HN 0.351 nan 8.210 nan 0.000 0.551 307 P HA -0.009 nan 4.420 nan 0.000 0.224 307 P C -0.085 176.867 177.300 -0.580 0.000 1.157 307 P CA 1.313 64.141 63.100 -0.453 0.000 0.799 307 P CB 0.585 31.869 31.700 -0.692 0.000 0.809 308 H N -0.789 118.324 119.070 0.072 0.000 3.026 308 H HA 0.260 4.834 4.556 0.031 0.000 0.352 308 H C 0.175 175.548 175.328 0.075 0.000 1.090 308 H CA -1.004 55.081 56.048 0.063 0.000 1.268 308 H CB 1.373 31.163 29.762 0.048 0.000 1.816 308 H HN -0.205 nan 8.280 nan 0.000 0.518 309 L N 1.247 122.585 121.223 0.192 0.000 3.548 309 L HA -0.206 4.163 4.340 0.049 0.000 0.443 309 L C -0.588 176.369 176.870 0.144 0.000 1.286 309 L CA 0.538 55.465 54.840 0.145 0.000 0.863 309 L CB -1.473 40.658 42.059 0.120 0.000 1.734 309 L HN 0.524 nan 8.230 nan 0.000 0.873 310 S N -1.301 114.497 115.700 0.163 0.000 2.570 310 S HA 0.709 5.209 4.470 0.049 0.000 0.286 310 S C -1.161 173.575 174.600 0.228 0.000 1.099 310 S CA -0.566 57.749 58.200 0.192 0.000 0.913 310 S CB 2.467 65.810 63.200 0.237 0.000 1.085 310 S HN 0.207 nan 8.310 nan 0.000 0.480 311 Y N 1.929 122.287 120.300 0.096 0.000 2.376 311 Y HA 0.672 5.243 4.550 0.035 0.000 0.340 311 Y C -1.342 174.611 175.900 0.087 0.000 0.965 311 Y CA -0.808 57.334 58.100 0.069 0.000 1.078 311 Y CB 0.997 39.483 38.460 0.044 0.000 1.193 311 Y HN 0.364 nan 8.280 nan 0.000 0.452 312 V N 6.084 125.654 119.914 -0.574 0.000 2.380 312 V HA 0.726 4.875 4.120 0.049 0.000 0.286 312 V C -0.012 175.625 176.094 -0.763 0.000 1.015 312 V CA -0.382 61.618 62.300 -0.500 0.000 0.834 312 V CB 1.237 32.910 31.823 -0.251 0.000 1.009 312 V HN 1.006 nan 8.190 nan 0.000 0.428 313 G N 1.676 110.029 108.800 -0.746 0.000 2.542 313 G HA2 0.604 4.593 3.960 0.049 0.000 0.311 313 G HA3 0.604 4.593 3.960 0.049 0.000 0.311 313 G C -0.388 174.402 174.900 -0.183 0.000 1.298 313 G CA -0.414 44.428 45.100 -0.430 0.000 0.973 313 G HN 0.670 nan 8.290 nan 0.000 0.487 314 D N -0.124 120.219 120.400 -0.095 0.000 2.708 314 D HA -0.154 4.515 4.640 0.049 0.000 0.236 314 D C 0.345 176.594 176.300 -0.084 0.000 1.146 314 D CA 1.630 55.601 54.000 -0.049 0.000 0.662 314 D CB -0.880 39.901 40.800 -0.032 0.000 1.059 314 D HN 0.316 nan 8.370 nan 0.000 0.428 315 S N -0.841 114.803 115.700 -0.092 0.000 2.634 315 S HA 0.698 5.198 4.470 0.049 0.000 0.296 315 S C -0.050 174.547 174.600 -0.005 0.000 1.104 315 S CA -0.720 57.403 58.200 -0.129 0.000 0.920 315 S CB 3.273 66.383 63.200 -0.151 0.000 1.111 315 S HN 0.033 nan 8.310 nan 0.000 0.493 316 V N 2.316 122.279 119.914 0.082 0.000 2.487 316 V HA 0.531 4.681 4.120 0.049 0.000 0.298 316 V C -0.901 175.231 176.094 0.064 0.000 1.028 316 V CA -0.440 61.935 62.300 0.124 0.000 0.860 316 V CB 1.235 33.219 31.823 0.268 0.000 0.991 316 V HN 0.729 nan 8.190 nan 0.000 0.427 317 I N 4.102 124.656 120.570 -0.026 0.000 2.382 317 I HA 0.652 4.851 4.170 0.049 0.000 0.286 317 I C 0.744 176.817 176.117 -0.073 0.000 1.002 317 I CA -0.375 60.879 61.300 -0.076 0.000 1.135 317 I CB 1.817 39.688 38.000 -0.216 0.000 1.288 317 I HN 0.727 nan 8.210 nan 0.000 0.448 318 A N 6.696 129.483 122.820 -0.054 0.000 2.311 318 A HA 0.309 4.658 4.320 0.049 0.000 0.272 318 A C 0.328 177.843 177.584 -0.115 0.000 1.438 318 A CA -0.163 51.836 52.037 -0.063 0.000 0.819 318 A CB 0.191 19.168 19.000 -0.039 0.000 1.336 318 A HN 0.731 nan 8.150 nan 0.000 0.528 319 E N -0.282 119.835 120.200 -0.138 0.000 2.319 319 E HA 0.182 4.562 4.350 0.049 0.000 0.268 319 E C -1.089 175.305 176.600 -0.343 0.000 1.050 319 E CA -0.096 56.192 56.400 -0.187 0.000 0.878 319 E CB 0.509 30.125 29.700 -0.140 0.000 1.066 319 E HN 0.539 nan 8.360 nan 0.000 0.406 320 D N -0.012 120.210 120.400 -0.297 0.000 2.751 320 D HA -0.131 4.539 4.640 0.049 0.000 0.233 320 D C -0.467 175.669 176.300 -0.272 0.000 1.149 320 D CA 0.564 54.366 54.000 -0.330 0.000 0.682 320 D CB -1.463 39.006 40.800 -0.551 0.000 1.068 320 D HN 0.254 nan 8.370 nan 0.000 0.429 321 V N 0.846 120.642 119.914 -0.196 0.000 2.686 321 V HA 0.286 4.435 4.120 0.049 0.000 0.295 321 V C 0.730 176.790 176.094 -0.058 0.000 1.057 321 V CA -0.421 61.812 62.300 -0.112 0.000 1.012 321 V CB 1.807 33.556 31.823 -0.125 0.000 1.006 321 V HN 0.098 nan 8.190 nan 0.000 0.477 322 N N 2.765 121.499 118.700 0.056 0.000 2.399 322 N HA 0.409 5.178 4.740 0.049 0.000 0.284 322 N C -1.484 174.203 175.510 0.295 0.000 1.025 322 N CA -0.423 52.690 53.050 0.104 0.000 0.885 322 N CB 1.848 40.386 38.487 0.085 0.000 1.339 322 N HN 0.374 nan 8.380 nan 0.000 0.487 323 F N 1.061 121.003 119.950 -0.014 0.000 2.405 323 F HA 0.358 4.907 4.527 0.038 0.000 0.355 323 F C 1.499 177.318 175.800 0.032 0.000 1.121 323 F CA -1.002 56.999 58.000 0.001 0.000 1.112 323 F CB 0.757 39.750 39.000 -0.011 0.000 1.126 323 F HN 0.360 nan 8.300 nan 0.000 0.481 324 G N 2.262 111.136 108.800 0.124 0.000 2.554 324 G HA2 0.378 4.367 3.960 0.049 0.000 0.238 324 G HA3 0.378 4.367 3.960 0.049 0.000 0.238 324 G C -0.213 174.767 174.900 0.134 0.000 1.259 324 G CA -0.351 44.812 45.100 0.105 0.000 0.843 324 G HN 0.946 nan 8.290 nan 0.000 0.582 325 A N 0.149 123.087 122.820 0.197 0.000 2.587 325 A HA 0.483 4.832 4.320 0.049 0.000 0.235 325 A C 1.767 179.399 177.584 0.079 0.000 1.044 325 A CA 1.379 53.531 52.037 0.191 0.000 0.754 325 A CB -0.414 18.614 19.000 0.047 0.000 0.968 325 A HN 2.685 nan 8.150 nan 0.000 0.509 326 G N 1.912 110.766 108.800 0.090 0.000 2.162 326 G HA2 -0.220 3.770 3.960 0.049 0.000 0.260 326 G HA3 -0.220 3.770 3.960 0.049 0.000 0.260 326 G C 0.432 175.334 174.900 0.003 0.000 0.976 326 G CA 0.602 45.728 45.100 0.045 0.000 0.655 326 G HN 1.289 nan 8.290 nan 0.000 0.533 327 T N 1.405 115.939 114.554 -0.034 0.000 2.853 327 T HA 0.508 4.888 4.350 0.049 0.000 0.298 327 T C 0.490 175.142 174.700 -0.081 0.000 0.978 327 T CA 0.374 62.358 62.100 -0.193 0.000 1.152 327 T CB 0.863 69.382 68.868 -0.581 0.000 0.914 327 T HN 0.385 nan 8.240 nan 0.000 0.539 328 L N 4.168 125.347 121.223 -0.072 0.000 2.365 328 L HA 0.613 4.982 4.340 0.049 0.000 0.273 328 L C -0.310 176.569 176.870 0.014 0.000 1.000 328 L CA -0.965 53.897 54.840 0.038 0.000 0.819 328 L CB 1.865 43.967 42.059 0.072 0.000 1.284 328 L HN 0.503 nan 8.230 nan 0.000 0.418 329 I N 2.278 122.894 120.570 0.076 0.000 2.354 329 I HA 0.461 4.660 4.170 0.049 0.000 0.292 329 I C 0.391 176.557 176.117 0.081 0.000 0.989 329 I CA -0.361 60.961 61.300 0.037 0.000 1.188 329 I CB 1.880 39.886 38.000 0.010 0.000 1.342 329 I HN 0.671 nan 8.210 nan 0.000 0.457 330 A N 5.092 127.940 122.820 0.046 0.000 2.363 330 A HA 0.331 4.681 4.320 0.049 0.000 0.270 330 A C 0.524 178.129 177.584 0.033 0.000 1.121 330 A CA -0.462 51.612 52.037 0.063 0.000 0.800 330 A CB 0.115 19.140 19.000 0.041 0.000 1.052 330 A HN 0.835 nan 8.150 nan 0.000 0.493 331 N N 1.359 120.098 118.700 0.064 0.000 2.177 331 N HA 0.213 4.982 4.740 0.049 0.000 0.218 331 N C -0.785 174.732 175.510 0.011 0.000 1.182 331 N CA -0.034 53.029 53.050 0.021 0.000 0.882 331 N CB 0.332 38.844 38.487 0.042 0.000 1.052 331 N HN 0.414 nan 8.380 nan 0.000 0.519 332 L N 0.549 121.784 121.223 0.021 0.000 2.470 332 L HA 0.497 4.867 4.340 0.049 0.000 0.268 332 L C -0.646 176.231 176.870 0.012 0.000 0.964 332 L CA -0.484 54.359 54.840 0.005 0.000 0.839 332 L CB 2.061 44.128 42.059 0.013 0.000 1.276 332 L HN -0.081 nan 8.230 nan 0.000 0.403 333 R N 2.776 123.266 120.500 -0.017 0.000 2.679 333 R HA 0.219 4.588 4.340 0.049 0.000 0.269 333 R C 0.957 177.256 176.300 -0.002 0.000 1.076 333 R CA 0.415 56.509 56.100 -0.010 0.000 1.160 333 R CB 0.394 30.640 30.300 -0.091 0.000 1.054 333 R HN 0.755 nan 8.270 nan 0.000 0.507 334 F N 1.002 120.949 119.950 -0.006 0.000 2.126 334 F HA -0.190 4.365 4.527 0.047 0.000 0.299 334 F C 1.389 177.186 175.800 -0.005 0.000 1.096 334 F CA 1.432 59.429 58.000 -0.004 0.000 1.255 334 F CB -0.333 38.666 39.000 -0.002 0.000 0.997 334 F HN 0.529 nan 8.300 nan 0.000 0.479 335 D N -0.292 119.526 120.400 -0.971 0.000 2.349 335 D HA -0.088 4.582 4.640 0.049 0.000 0.224 335 D C 0.489 176.609 176.300 -0.300 0.000 1.029 335 D CA 0.560 54.168 54.000 -0.654 0.000 0.879 335 D CB -0.972 39.324 40.800 -0.841 0.000 0.906 335 D HN 0.685 nan 8.370 nan 0.000 0.528 336 E N -1.472 118.600 120.200 -0.213 0.000 2.883 336 E HA -0.268 4.111 4.350 0.049 0.000 0.271 336 E C -0.197 176.333 176.600 -0.116 0.000 1.049 336 E CA 0.627 56.955 56.400 -0.119 0.000 0.817 336 E CB -1.340 28.316 29.700 -0.075 0.000 1.407 336 E HN 0.273 nan 8.360 nan 0.000 0.434 337 K N 1.115 121.425 120.400 -0.150 0.000 2.102 337 K HA 0.252 4.601 4.320 0.049 0.000 0.244 337 K C 0.124 176.662 176.600 -0.103 0.000 1.021 337 K CA -0.335 55.880 56.287 -0.121 0.000 0.913 337 K CB 0.555 32.975 32.500 -0.134 0.000 1.062 337 K HN 0.071 nan 8.250 nan 0.000 0.485 338 E N 0.255 120.400 120.200 -0.093 0.000 2.529 338 E HA -0.027 4.353 4.350 0.049 0.000 0.259 338 E C -0.901 175.634 176.600 -0.109 0.000 0.966 338 E CA 0.068 56.406 56.400 -0.103 0.000 0.937 338 E CB 0.398 30.038 29.700 -0.100 0.000 0.923 338 E HN 0.151 nan 8.360 nan 0.000 0.468 339 V N 6.101 125.940 119.914 -0.125 0.000 2.470 339 V HA 0.027 4.176 4.120 0.049 0.000 0.276 339 V C 0.448 176.468 176.094 -0.123 0.000 1.040 339 V CA 0.108 62.343 62.300 -0.109 0.000 1.008 339 V CB 0.647 32.407 31.823 -0.105 0.000 0.990 339 V HN 0.595 nan 8.190 nan 0.000 0.477 340 K N 3.715 124.074 120.400 -0.068 0.000 2.118 340 K HA 0.716 5.066 4.320 0.049 0.000 0.264 340 K C -0.934 175.680 176.600 0.024 0.000 1.000 340 K CA -0.604 55.660 56.287 -0.038 0.000 0.929 340 K CB 1.922 34.416 32.500 -0.011 0.000 1.021 340 K HN 0.420 nan 8.250 nan 0.000 0.463 341 V N 2.074 122.039 119.914 0.085 0.000 2.709 341 V HA 0.152 4.301 4.120 0.049 0.000 0.308 341 V C -0.652 175.545 176.094 0.171 0.000 1.062 341 V CA -1.249 61.172 62.300 0.201 0.000 0.901 341 V CB 1.967 34.042 31.823 0.420 0.000 1.003 341 V HN 0.708 nan 8.190 nan 0.000 0.425 342 N N 2.854 121.641 118.700 0.145 0.000 2.420 342 N HA 0.333 5.103 4.740 0.049 0.000 0.262 342 N C -0.775 174.795 175.510 0.100 0.000 1.144 342 N CA 0.031 53.146 53.050 0.107 0.000 0.952 342 N CB 1.696 40.236 38.487 0.088 0.000 1.081 342 N HN 0.415 nan 8.380 nan 0.000 0.480 343 V N 3.288 123.250 119.914 0.081 0.000 2.409 343 V HA 0.215 4.364 4.120 0.049 0.000 0.290 343 V C 0.489 176.593 176.094 0.017 0.000 1.017 343 V CA -0.869 61.453 62.300 0.036 0.000 0.841 343 V CB 1.212 33.055 31.823 0.035 0.000 1.003 343 V HN 0.683 nan 8.190 nan 0.000 0.426 344 K N 3.814 124.217 120.400 0.005 0.000 3.156 344 K HA -0.247 4.103 4.320 0.049 0.000 0.266 344 K C 1.165 177.775 176.600 0.018 0.000 0.966 344 K CA 0.712 57.002 56.287 0.005 0.000 0.719 344 K CB -1.225 31.267 32.500 -0.013 0.000 1.333 344 K HN 1.594 nan 8.250 nan 0.000 0.468 345 G N -0.335 108.483 108.800 0.031 0.000 2.189 345 G HA2 -0.354 3.636 3.960 0.049 0.000 0.267 345 G HA3 -0.354 3.636 3.960 0.049 0.000 0.267 345 G C -0.046 174.874 174.900 0.034 0.000 0.975 345 G CA 0.982 46.103 45.100 0.034 0.000 0.644 345 G HN 0.367 nan 8.290 nan 0.000 0.537 346 K N 0.002 120.423 120.400 0.036 0.000 2.207 346 K HA 0.467 4.816 4.320 0.049 0.000 0.255 346 K C 0.103 176.735 176.600 0.053 0.000 0.941 346 K CA -1.054 55.255 56.287 0.038 0.000 0.825 346 K CB 0.850 33.369 32.500 0.031 0.000 1.119 346 K HN -0.039 nan 8.250 nan 0.000 0.430 347 R N 3.035 123.564 120.500 0.048 0.000 2.272 347 R HA 0.246 4.615 4.340 0.049 0.000 0.334 347 R C -0.209 176.123 176.300 0.053 0.000 1.117 347 R CA -0.246 55.886 56.100 0.052 0.000 0.966 347 R CB -0.239 30.083 30.300 0.038 0.000 1.049 347 R HN 0.420 nan 8.270 nan 0.000 0.477 348 I N 1.322 121.940 120.570 0.080 0.000 2.377 348 I HA 0.116 4.315 4.170 0.049 0.000 0.293 348 I C 0.909 177.047 176.117 0.035 0.000 0.987 348 I CA -0.644 60.714 61.300 0.096 0.000 1.185 348 I CB 1.631 39.752 38.000 0.202 0.000 1.341 348 I HN 0.351 nan 8.210 nan 0.000 0.455 349 S N 3.600 119.292 115.700 -0.012 0.000 2.528 349 S HA 0.083 4.583 4.470 0.049 0.000 0.277 349 S C 1.336 175.782 174.600 -0.256 0.000 1.297 349 S CA -0.026 58.108 58.200 -0.110 0.000 1.052 349 S CB 0.599 63.751 63.200 -0.080 0.000 0.917 349 S HN 0.733 nan 8.310 nan 0.000 0.492 350 S N 3.983 119.360 115.700 -0.539 0.000 2.489 350 S HA 0.185 4.684 4.470 0.049 0.000 0.228 350 S C 1.609 175.774 174.600 -0.725 0.000 0.995 350 S CA 0.761 58.236 58.200 -1.208 0.000 0.934 350 S CB -0.772 61.640 63.200 -1.313 0.000 0.771 350 S HN 2.050 nan 8.310 nan 0.000 0.522 351 G N 0.887 109.478 108.800 -0.348 0.000 2.179 351 G HA2 -0.255 3.735 3.960 0.049 0.000 0.260 351 G HA3 -0.255 3.735 3.960 0.049 0.000 0.260 351 G C 0.059 174.856 174.900 -0.172 0.000 0.977 351 G CA 0.126 45.113 45.100 -0.188 0.000 0.641 351 G HN 0.631 nan 8.290 nan 0.000 0.533 352 R N -0.477 119.883 120.500 -0.235 0.000 2.480 352 R HA 0.559 4.929 4.340 0.049 0.000 0.306 352 R C 1.229 177.450 176.300 -0.131 0.000 0.958 352 R CA -0.677 55.323 56.100 -0.166 0.000 0.861 352 R CB 1.246 31.434 30.300 -0.187 0.000 1.171 352 R HN 0.163 nan 8.270 nan 0.000 0.445 353 R N 1.862 122.310 120.500 -0.086 0.000 2.073 353 R HA 0.004 4.374 4.340 0.049 0.000 0.229 353 R C -0.153 176.111 176.300 -0.059 0.000 1.120 353 R CA 1.323 57.382 56.100 -0.069 0.000 0.967 353 R CB 0.360 30.632 30.300 -0.047 0.000 0.862 353 R HN 0.303 nan 8.270 nan 0.000 0.436 354 K N 1.279 121.651 120.400 -0.047 0.000 2.316 354 K HA 0.258 4.608 4.320 0.049 0.000 0.267 354 K C -1.496 175.076 176.600 -0.047 0.000 1.025 354 K CA -0.510 55.758 56.287 -0.031 0.000 0.896 354 K CB 1.487 33.987 32.500 -0.001 0.000 1.124 354 K HN -0.047 nan 8.250 nan 0.000 0.451 355 L N 2.059 123.244 121.223 -0.063 0.000 2.543 355 L HA 0.422 4.791 4.340 0.049 0.000 0.265 355 L C -0.135 176.656 176.870 -0.132 0.000 0.945 355 L CA -0.152 54.633 54.840 -0.091 0.000 0.869 355 L CB 1.879 43.875 42.059 -0.106 0.000 1.294 355 L HN 0.651 nan 8.230 nan 0.000 0.405 356 G N 2.441 111.125 108.800 -0.194 0.000 3.286 356 G HA2 0.739 4.729 3.960 0.049 0.000 0.173 356 G HA3 0.739 4.729 3.960 0.049 0.000 0.173 356 G C -0.587 174.061 174.900 -0.420 0.000 1.704 356 G CA 0.113 45.077 45.100 -0.228 0.000 1.041 356 G HN 0.952 nan 8.290 nan 0.000 0.561 357 A N -1.486 121.071 122.820 -0.437 0.000 2.350 357 A HA 0.768 5.118 4.320 0.049 0.000 0.318 357 A C -1.766 175.425 177.584 -0.655 0.000 1.132 357 A CA -0.572 51.181 52.037 -0.473 0.000 0.811 357 A CB 1.179 20.081 19.000 -0.163 0.000 1.313 357 A HN 0.360 nan 8.150 nan 0.000 0.454 358 F N 1.253 121.227 119.950 0.039 0.000 2.445 358 F HA 0.464 5.024 4.527 0.054 0.000 0.348 358 F C -0.322 175.488 175.800 0.016 0.000 1.125 358 F CA -0.911 57.102 58.000 0.023 0.000 0.983 358 F CB 1.503 40.517 39.000 0.023 0.000 1.198 358 F HN 0.165 nan 8.300 nan 0.000 0.436 359 I N 2.906 123.567 120.570 0.153 0.000 2.355 359 I HA 0.366 4.566 4.170 0.049 0.000 0.288 359 I C 0.837 176.998 176.117 0.072 0.000 0.999 359 I CA -0.631 60.735 61.300 0.109 0.000 1.163 359 I CB 0.897 38.968 38.000 0.118 0.000 1.316 359 I HN 0.611 nan 8.210 nan 0.000 0.454 360 G N 4.155 113.003 108.800 0.080 0.000 2.667 360 G HA2 0.374 4.364 3.960 0.049 0.000 0.250 360 G HA3 0.374 4.364 3.960 0.049 0.000 0.250 360 G C 0.480 175.384 174.900 0.007 0.000 1.212 360 G CA -0.366 44.777 45.100 0.071 0.000 0.874 360 G HN 0.780 nan 8.290 nan 0.000 0.561 361 G N -1.366 107.425 108.800 -0.015 0.000 2.414 361 G HA2 0.348 4.338 3.960 0.049 0.000 0.236 361 G HA3 0.348 4.338 3.960 0.049 0.000 0.236 361 G C 0.450 175.186 174.900 -0.273 0.000 1.293 361 G CA 0.346 45.357 45.100 -0.148 0.000 0.869 361 G HN 1.003 nan 8.290 nan 0.000 0.556 362 H N -1.529 117.360 119.070 -0.301 0.000 3.211 362 H HA -0.182 4.404 4.556 0.050 0.000 0.240 362 H C 0.673 175.862 175.328 -0.231 0.000 1.148 362 H CA 0.663 56.490 56.048 -0.370 0.000 1.160 362 H CB -1.936 27.333 29.762 -0.821 0.000 1.232 362 H HN 0.354 nan 8.280 nan 0.000 0.321 363 V N 1.303 121.181 119.914 -0.060 0.000 2.740 363 V HA 0.137 4.286 4.120 0.049 0.000 0.303 363 V C 1.051 177.196 176.094 0.086 0.000 1.054 363 V CA 0.405 62.727 62.300 0.037 0.000 1.106 363 V CB 1.667 33.535 31.823 0.076 0.000 0.957 363 V HN 0.267 nan 8.190 nan 0.000 0.486 364 R N 2.501 123.066 120.500 0.108 0.000 2.621 364 R HA 0.593 4.963 4.340 0.049 0.000 0.292 364 R C -0.620 175.736 176.300 0.094 0.000 0.969 364 R CA -0.434 55.739 56.100 0.122 0.000 0.887 364 R CB 1.912 32.279 30.300 0.113 0.000 1.180 364 R HN 0.852 nan 8.270 nan 0.000 0.450 365 T N 0.661 115.253 114.554 0.063 0.000 2.859 365 T HA 0.562 4.941 4.350 0.049 0.000 0.281 365 T C 0.633 175.317 174.700 -0.027 0.000 1.005 365 T CA -0.701 61.370 62.100 -0.048 0.000 1.025 365 T CB 1.816 70.512 68.868 -0.287 0.000 0.977 365 T HN 0.643 nan 8.240 nan 0.000 0.458 366 G N 1.902 110.682 108.800 -0.033 0.000 2.653 366 G HA2 0.499 4.489 3.960 0.049 0.000 0.265 366 G HA3 0.499 4.489 3.960 0.049 0.000 0.265 366 G C 0.405 175.261 174.900 -0.072 0.000 1.237 366 G CA -1.146 43.924 45.100 -0.050 0.000 0.946 366 G HN 1.151 nan 8.290 nan 0.000 0.522 367 I N -2.382 118.147 120.570 -0.067 0.000 2.836 367 I HA 0.186 4.386 4.170 0.049 0.000 0.285 367 I C 0.845 176.920 176.117 -0.070 0.000 1.174 367 I CA -0.309 60.959 61.300 -0.053 0.000 1.405 367 I CB 0.386 38.358 38.000 -0.047 0.000 1.385 367 I HN 0.462 nan 8.210 nan 0.000 0.594 368 N N 1.891 120.559 118.700 -0.053 0.000 2.741 368 N HA -0.150 4.619 4.740 0.049 0.000 0.251 368 N C -0.516 174.960 175.510 -0.058 0.000 1.112 368 N CA 0.705 53.727 53.050 -0.046 0.000 0.750 368 N CB -1.000 37.465 38.487 -0.037 0.000 1.119 368 N HN 0.521 nan 8.380 nan 0.000 0.561 369 V N 0.876 120.732 119.914 -0.097 0.000 2.637 369 V HA 0.175 4.324 4.120 0.049 0.000 0.296 369 V C 0.898 176.926 176.094 -0.111 0.000 1.046 369 V CA 0.304 62.540 62.300 -0.107 0.000 1.066 369 V CB 1.514 33.239 31.823 -0.164 0.000 0.968 369 V HN 0.198 nan 8.190 nan 0.000 0.483 370 T N 6.953 121.467 114.554 -0.067 0.000 2.758 370 T HA 0.630 5.009 4.350 0.049 0.000 0.285 370 T C -0.320 174.339 174.700 -0.070 0.000 0.981 370 T CA -0.079 61.991 62.100 -0.051 0.000 0.965 370 T CB 0.558 69.418 68.868 -0.012 0.000 0.927 370 T HN 0.376 nan 8.240 nan 0.000 0.448 371 I N 4.006 124.529 120.570 -0.078 0.000 2.406 371 I HA 0.357 4.557 4.170 0.049 0.000 0.290 371 I C -0.565 175.519 176.117 -0.054 0.000 0.999 371 I CA -0.955 60.290 61.300 -0.092 0.000 1.124 371 I CB 1.506 39.437 38.000 -0.114 0.000 1.289 371 I HN 0.292 nan 8.210 nan 0.000 0.441 372 L N 8.025 129.217 121.223 -0.052 0.000 2.468 372 L HA 0.439 4.809 4.340 0.049 0.000 0.254 372 L C -2.170 174.676 176.870 -0.039 0.000 1.171 372 L CA -1.521 53.306 54.840 -0.022 0.000 0.809 372 L CB -0.319 41.739 42.059 -0.001 0.000 1.155 372 L HN 0.319 nan 8.230 nan 0.000 0.473 373 P HA 0.216 nan 4.420 nan 0.000 0.268 373 P C 0.530 177.794 177.300 -0.060 0.000 1.204 373 P CA 0.634 63.701 63.100 -0.055 0.000 0.768 373 P CB 0.677 32.357 31.700 -0.034 0.000 0.842 374 G N 1.174 109.907 108.800 -0.112 0.000 2.179 374 G HA2 -0.243 3.747 3.960 0.049 0.000 0.260 374 G HA3 -0.243 3.747 3.960 0.049 0.000 0.260 374 G C 0.223 175.146 174.900 0.038 0.000 0.977 374 G CA -0.095 44.989 45.100 -0.026 0.000 0.641 374 G HN 0.539 nan 8.290 nan 0.000 0.533 375 V N 1.566 121.462 119.914 -0.030 0.000 2.655 375 V HA 0.283 4.433 4.120 0.049 0.000 0.300 375 V C 0.810 176.942 176.094 0.064 0.000 1.044 375 V CA 0.515 62.817 62.300 0.003 0.000 1.095 375 V CB 1.195 32.982 31.823 -0.061 0.000 0.952 375 V HN 0.346 nan 8.190 nan 0.000 0.485 376 K N 6.014 126.489 120.400 0.125 0.000 2.213 376 K HA 0.600 4.950 4.320 0.049 0.000 0.270 376 K C -0.896 175.758 176.600 0.090 0.000 1.002 376 K CA -0.387 56.001 56.287 0.169 0.000 0.868 376 K CB 1.707 34.318 32.500 0.184 0.000 1.093 376 K HN 0.503 nan 8.250 nan 0.000 0.454 377 I N 2.256 122.881 120.570 0.091 0.000 2.355 377 I HA 0.187 4.386 4.170 0.049 0.000 0.288 377 I C 0.839 177.044 176.117 0.147 0.000 0.999 377 I CA -0.716 60.630 61.300 0.077 0.000 1.163 377 I CB 1.650 39.669 38.000 0.032 0.000 1.316 377 I HN 0.681 nan 8.210 nan 0.000 0.454 378 G N 4.340 113.272 108.800 0.221 0.000 2.554 378 G HA2 0.370 4.360 3.960 0.049 0.000 0.238 378 G HA3 0.370 4.360 3.960 0.049 0.000 0.238 378 G C 0.294 175.388 174.900 0.324 0.000 1.259 378 G CA -0.340 45.013 45.100 0.421 0.000 0.843 378 G HN 0.804 nan 8.290 nan 0.000 0.582 379 A N 0.522 123.655 122.820 0.522 0.000 2.483 379 A HA 0.444 4.794 4.320 0.049 0.000 0.238 379 A C 0.425 178.014 177.584 0.008 0.000 1.070 379 A CA 0.456 52.630 52.037 0.227 0.000 0.770 379 A CB -0.351 18.916 19.000 0.446 0.000 1.008 379 A HN 1.427 nan 8.150 nan 0.000 0.497 380 Y N -1.727 118.561 120.300 -0.021 0.000 4.881 380 Y HA -0.272 4.309 4.550 0.051 0.000 0.241 380 Y C 1.270 177.137 175.900 -0.055 0.000 0.985 380 Y CA 0.741 58.789 58.100 -0.085 0.000 1.976 380 Y CB -2.243 36.045 38.460 -0.285 0.000 1.528 380 Y HN 1.094 nan 8.280 nan 0.000 0.581 381 A N 1.014 123.882 122.820 0.080 0.000 2.466 381 A HA 0.565 4.915 4.320 0.049 0.000 0.238 381 A C 0.527 178.189 177.584 0.130 0.000 1.074 381 A CA -0.043 52.056 52.037 0.105 0.000 0.774 381 A CB 0.386 19.442 19.000 0.093 0.000 1.015 381 A HN 0.228 nan 8.150 nan 0.000 0.498 382 R N 1.308 121.911 120.500 0.171 0.000 2.476 382 R HA 0.403 4.773 4.340 0.049 0.000 0.305 382 R C -1.286 175.116 176.300 0.170 0.000 0.965 382 R CA -0.590 55.631 56.100 0.202 0.000 0.867 382 R CB 1.319 31.797 30.300 0.295 0.000 1.176 382 R HN 0.600 nan 8.270 nan 0.000 0.447 383 I N 3.911 124.551 120.570 0.118 0.000 2.339 383 I HA 0.199 4.398 4.170 0.049 0.000 0.290 383 I C 0.282 176.468 176.117 0.115 0.000 0.994 383 I CA -1.216 60.136 61.300 0.087 0.000 1.191 383 I CB 0.540 38.557 38.000 0.028 0.000 1.343 383 I HN 0.467 nan 8.210 nan 0.000 0.458 384 Y N 8.917 129.190 120.300 -0.046 0.000 2.610 384 Y HA 0.131 4.713 4.550 0.055 0.000 0.332 384 Y C -1.913 174.008 175.900 0.034 0.000 1.201 384 Y CA -1.072 57.050 58.100 0.037 0.000 1.465 384 Y CB 0.368 38.801 38.460 -0.046 0.000 1.283 384 Y HN 0.421 nan 8.280 nan 0.000 0.563 385 P HA 0.033 nan 4.420 nan 0.000 0.263 385 P C 0.451 177.636 177.300 -0.193 0.000 1.175 385 P CA 2.176 65.079 63.100 -0.329 0.000 0.761 385 P CB 0.371 31.798 31.700 -0.456 0.000 0.794 386 G N 1.663 110.416 108.800 -0.079 0.000 2.189 386 G HA2 -0.253 3.737 3.960 0.049 0.000 0.267 386 G HA3 -0.253 3.737 3.960 0.049 0.000 0.267 386 G C 0.506 175.437 174.900 0.052 0.000 0.975 386 G CA 0.131 45.225 45.100 -0.010 0.000 0.644 386 G HN 0.867 nan 8.290 nan 0.000 0.537 387 A N -0.435 122.442 122.820 0.094 0.000 2.445 387 A HA 0.607 4.956 4.320 0.049 0.000 0.242 387 A C 0.516 178.188 177.584 0.146 0.000 1.075 387 A CA 0.486 52.626 52.037 0.172 0.000 0.777 387 A CB 0.921 20.096 19.000 0.293 0.000 1.013 387 A HN 1.128 nan 8.150 nan 0.000 0.493 388 V N 3.660 123.688 119.914 0.190 0.000 2.318 388 V HA 0.189 4.338 4.120 0.049 0.000 0.271 388 V C -0.079 176.120 176.094 0.175 0.000 1.030 388 V CA -0.388 61.990 62.300 0.129 0.000 0.844 388 V CB 1.044 32.920 31.823 0.088 0.000 1.015 388 V HN 0.563 nan 8.190 nan 0.000 0.460 389 V N 6.299 126.190 119.914 -0.038 0.000 2.313 389 V HA 0.170 4.320 4.120 0.049 0.000 0.252 389 V C 1.035 177.013 176.094 -0.193 0.000 1.112 389 V CA -0.294 61.784 62.300 -0.369 0.000 0.984 389 V CB 0.259 31.782 31.823 -0.500 0.000 1.157 389 V HN 1.034 nan 8.190 nan 0.000 0.493 390 N N 4.555 123.210 118.700 -0.075 0.000 2.203 390 N HA 0.093 4.863 4.740 0.049 0.000 0.207 390 N C 0.288 175.800 175.510 0.004 0.000 1.130 390 N CA -0.437 52.615 53.050 0.002 0.000 0.861 390 N CB 0.569 39.097 38.487 0.070 0.000 1.005 390 N HN 0.782 nan 8.380 nan 0.000 0.507 391 R N -1.794 118.673 120.500 -0.055 0.000 2.733 391 R HA 0.421 4.790 4.340 0.049 0.000 0.272 391 R C -1.800 174.454 176.300 -0.076 0.000 1.029 391 R CA -0.782 55.309 56.100 -0.014 0.000 0.888 391 R CB 0.263 30.602 30.300 0.066 0.000 1.251 391 R HN -0.291 nan 8.270 nan 0.000 0.464 392 D N 0.787 121.185 120.400 -0.003 0.000 2.372 392 D HA 0.261 4.931 4.640 0.049 0.000 0.243 392 D C -0.347 175.952 176.300 -0.001 0.000 1.121 392 D CA -0.081 53.924 54.000 0.008 0.000 0.898 392 D CB 1.516 42.357 40.800 0.068 0.000 1.202 392 D HN 0.252 nan 8.370 nan 0.000 0.428 393 V N 1.540 121.448 119.914 -0.009 0.000 2.435 393 V HA 0.507 4.657 4.120 0.049 0.000 0.290 393 V C 1.079 177.248 176.094 0.126 0.000 1.030 393 V CA -0.880 61.439 62.300 0.031 0.000 0.881 393 V CB 1.567 33.354 31.823 -0.059 0.000 0.983 393 V HN 0.594 nan 8.190 nan 0.000 0.445 394 G N 2.120 111.012 108.800 0.153 0.000 2.606 394 G HA2 0.225 4.214 3.960 0.049 0.000 0.252 394 G HA3 0.225 4.214 3.960 0.049 0.000 0.252 394 G C -0.549 174.476 174.900 0.208 0.000 1.206 394 G CA -0.237 44.975 45.100 0.187 0.000 0.861 394 G HN 0.718 nan 8.290 nan 0.000 0.561 395 Y N 0.364 120.694 120.300 0.051 0.000 2.810 395 Y HA 0.262 4.842 4.550 0.050 0.000 0.332 395 Y C 1.478 177.418 175.900 0.066 0.000 1.243 395 Y CA 1.348 59.434 58.100 -0.024 0.000 1.537 395 Y CB 0.440 38.703 38.460 -0.329 0.000 1.265 395 Y HN 1.222 nan 8.280 nan 0.000 0.572 396 G N 3.864 112.448 108.800 -0.360 0.000 2.166 396 G HA2 -0.297 3.693 3.960 0.049 0.000 0.260 396 G HA3 -0.297 3.693 3.960 0.049 0.000 0.260 396 G C -0.019 174.892 174.900 0.019 0.000 0.986 396 G CA 0.302 45.267 45.100 -0.225 0.000 0.683 396 G HN 0.667 nan 8.290 nan 0.000 0.527 397 E N -0.572 119.681 120.200 0.088 0.000 2.249 397 E HA 0.486 4.866 4.350 0.049 0.000 0.280 397 E C -0.197 176.535 176.600 0.221 0.000 1.016 397 E CA -1.007 55.488 56.400 0.159 0.000 0.830 397 E CB 1.007 30.806 29.700 0.165 0.000 1.081 397 E HN 0.221 nan 8.360 nan 0.000 0.395 398 F N 3.914 123.927 119.950 0.104 0.000 2.484 398 F HA 0.277 4.833 4.527 0.050 0.000 0.360 398 F C -1.073 174.829 175.800 0.171 0.000 1.101 398 F CA -0.376 57.699 58.000 0.124 0.000 1.251 398 F CB 0.277 39.320 39.000 0.071 0.000 1.132 398 F HN 0.332 nan 8.300 nan 0.000 0.570 399 F N 7.529 127.059 119.950 -0.699 0.000 2.507 399 F HA 0.358 4.913 4.527 0.047 0.000 0.328 399 F C -0.022 175.297 175.800 -0.802 0.000 1.136 399 F CA -0.764 56.895 58.000 -0.567 0.000 0.930 399 F CB 1.378 40.239 39.000 -0.232 0.000 1.166 399 F HN 0.640 nan 8.300 nan 0.000 0.436 400 K N 3.683 123.356 120.400 -1.211 0.000 2.435 400 K HA 0.532 4.882 4.320 0.049 0.000 0.199 400 K C -0.767 175.331 176.600 -0.836 0.000 1.153 400 K CA 0.091 55.916 56.287 -0.771 0.000 0.974 400 K CB 1.345 33.490 32.500 -0.592 0.000 0.997 400 K HN 0.400 nan 8.250 nan 0.000 0.547 401 V N 0.000 119.110 119.914 -1.339 0.000 2.409 401 V HA 0.000 4.150 4.120 0.049 0.000 0.244 401 V CA 0.000 61.853 62.300 -0.746 0.000 1.235 401 V CB 0.000 31.620 31.823 -0.339 0.000 1.184 401 V HN 0.000 nan 8.190 nan 0.000 0.556