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 1ukh_1_A DATA FIRST_RESID 9 DATA SEQUENCE NFYSVEIGDS TFTVLKRYQN LKPIGSGAQG IVCAAYDAIL ERNVAIKKLS DATA SEQUENCE RPFQNQTHAK RAYRELVLMK CVNHKNIIGL LNVFTPQKSL EEFQDVYIVM DATA SEQUENCE ELMDANLCQV IQMELDHERM SYLLYQMLCG IKHLHSAGII HRDLKPSNIV DATA SEQUENCE VKSDCTLKIL DFGLXXXXXX XXXXXXXXXX XYYRAPEVIL GMGYKENVDI DATA SEQUENCE WSVGCIMGEM IKGGVLFPGT DHIDQWNKVI EQLGTPCPEF MKKLQPTVRT DATA SEQUENCE YVENRPKYAG YSFEKLFPDV LFPXXXXXNK LKASQARDLL SKMLVIDASK DATA SEQUENCE RISVDEALQH PYINVWYDPS EAEAPPPKXX XXXXXXXXXX IEEWKELIYK DATA SEQUENCE EVMDL 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.482 175.510 -0.047 0.000 1.280 9 N CA 0.000 53.069 53.050 0.032 0.000 0.885 9 N CB 0.000 38.577 38.487 0.150 0.000 1.341 10 F N 0.688 120.650 119.950 0.021 0.000 2.611 10 F HA 0.622 5.151 4.527 0.004 0.000 0.374 10 F C -0.018 175.894 175.800 0.186 0.000 1.110 10 F CA -0.556 57.478 58.000 0.056 0.000 1.090 10 F CB 0.909 39.912 39.000 0.006 0.000 1.388 10 F HN 0.061 nan 8.300 nan 0.000 0.501 11 Y N -2.163 118.266 120.300 0.215 0.000 2.656 11 Y HA 0.711 5.264 4.550 0.004 0.000 0.334 11 Y C -1.670 174.320 175.900 0.150 0.000 1.179 11 Y CA -1.674 56.507 58.100 0.135 0.000 1.050 11 Y CB 0.973 39.479 38.460 0.077 0.000 1.308 11 Y HN 0.330 nan 8.280 nan 0.000 0.456 12 S N 1.399 117.075 115.700 -0.039 0.000 2.482 12 S HA 0.781 5.254 4.470 0.004 0.000 0.303 12 S C -1.344 173.206 174.600 -0.083 0.000 1.091 12 S CA -0.719 57.406 58.200 -0.125 0.000 1.057 12 S CB 1.677 64.888 63.200 0.018 0.000 1.031 12 S HN 0.601 nan 8.310 nan 0.000 0.485 13 V N 3.021 122.871 119.914 -0.106 0.000 2.604 13 V HA 0.434 4.557 4.120 0.004 0.000 0.305 13 V C -0.470 175.662 176.094 0.063 0.000 1.043 13 V CA -0.791 61.514 62.300 0.008 0.000 0.888 13 V CB 2.009 33.825 31.823 -0.011 0.000 0.995 13 V HN 0.739 nan 8.190 nan 0.000 0.429 14 E N 4.297 124.534 120.200 0.062 0.000 2.081 14 E HA 0.383 4.736 4.350 0.004 0.000 0.281 14 E C -0.741 175.878 176.600 0.031 0.000 0.986 14 E CA -0.323 56.115 56.400 0.064 0.000 0.796 14 E CB 1.858 31.590 29.700 0.053 0.000 1.085 14 E HN 0.647 nan 8.360 nan 0.000 0.398 15 I N 0.200 120.786 120.570 0.027 0.000 2.382 15 I HA 0.615 4.787 4.170 0.004 0.000 0.286 15 I C 0.623 176.737 176.117 -0.005 0.000 1.002 15 I CA 0.027 61.294 61.300 -0.054 0.000 1.135 15 I CB 1.533 39.376 38.000 -0.263 0.000 1.288 15 I HN 0.579 nan 8.210 nan 0.000 0.448 16 G N 5.479 114.274 108.800 -0.008 0.000 2.596 16 G HA2 -0.305 3.658 3.960 0.004 0.000 0.295 16 G HA3 -0.305 3.658 3.960 0.004 0.000 0.295 16 G C 0.435 175.351 174.900 0.027 0.000 1.240 16 G CA 0.683 45.787 45.100 0.007 0.000 0.985 16 G HN 0.728 nan 8.290 nan 0.000 0.555 17 D N 1.211 121.630 120.400 0.032 0.000 2.328 17 D HA 0.309 4.952 4.640 0.004 0.000 0.221 17 D C 1.290 177.620 176.300 0.049 0.000 1.072 17 D CA 1.059 55.079 54.000 0.033 0.000 0.850 17 D CB 0.107 40.919 40.800 0.020 0.000 0.922 17 D HN 0.670 nan 8.370 nan 0.000 0.516 18 S N -1.139 114.614 115.700 0.088 0.000 2.621 18 S HA 0.593 5.066 4.470 0.004 0.000 0.302 18 S C -0.035 174.678 174.600 0.189 0.000 1.093 18 S CA -0.654 57.620 58.200 0.123 0.000 1.017 18 S CB 2.361 65.661 63.200 0.167 0.000 1.077 18 S HN -0.170 nan 8.310 nan 0.000 0.517 19 T N 2.613 117.267 114.554 0.166 0.000 2.756 19 T HA 0.451 4.804 4.350 0.004 0.000 0.290 19 T C -1.185 173.676 174.700 0.270 0.000 0.985 19 T CA -0.163 62.051 62.100 0.190 0.000 0.955 19 T CB -0.175 68.753 68.868 0.100 0.000 0.930 19 T HN 0.470 nan 8.240 nan 0.000 0.451 20 F N 2.865 122.858 119.950 0.072 0.000 2.375 20 F HA 0.295 4.824 4.527 0.004 0.000 0.362 20 F C 1.092 176.892 175.800 -0.001 0.000 1.129 20 F CA -0.667 57.416 58.000 0.138 0.000 1.154 20 F CB 0.765 39.827 39.000 0.102 0.000 1.205 20 F HN 0.360 nan 8.300 nan 0.000 0.513 21 T N 5.035 119.639 114.554 0.083 0.000 2.781 21 T HA 0.544 4.896 4.350 0.004 0.000 0.305 21 T C -0.248 174.397 174.700 -0.092 0.000 1.001 21 T CA -0.462 61.625 62.100 -0.021 0.000 0.950 21 T CB 0.286 69.167 68.868 0.021 0.000 0.955 21 T HN 0.397 nan 8.240 nan 0.000 0.471 22 V N 1.806 121.709 119.914 -0.018 0.000 3.141 22 V HA 0.681 4.803 4.120 0.004 0.000 0.312 22 V C -0.188 175.903 176.094 -0.005 0.000 1.157 22 V CA -1.607 60.763 62.300 0.117 0.000 1.041 22 V CB 1.266 33.222 31.823 0.223 0.000 1.071 22 V HN 0.679 nan 8.190 nan 0.000 0.441 23 L N 1.638 122.523 121.223 -0.564 0.000 2.543 23 L HA 0.170 4.513 4.340 0.004 0.000 0.285 23 L C 1.731 178.484 176.870 -0.195 0.000 1.236 23 L CA 0.124 54.506 54.840 -0.764 0.000 0.871 23 L CB 0.216 41.695 42.059 -0.968 0.000 1.121 23 L HN 0.805 nan 8.230 nan 0.000 0.501 24 K N 2.429 122.724 120.400 -0.174 0.000 2.360 24 K HA -0.171 4.152 4.320 0.004 0.000 0.201 24 K C 1.835 178.303 176.600 -0.220 0.000 1.046 24 K CA 1.097 57.312 56.287 -0.121 0.000 0.945 24 K CB -0.155 32.223 32.500 -0.204 0.000 0.750 24 K HN 0.581 nan 8.250 nan 0.000 0.464 25 R N 0.223 120.488 120.500 -0.392 0.000 2.189 25 R HA -0.092 4.251 4.340 0.004 0.000 0.223 25 R C -0.051 176.000 176.300 -0.415 0.000 1.092 25 R CA 0.828 56.642 56.100 -0.476 0.000 0.989 25 R CB -0.331 29.552 30.300 -0.695 0.000 0.876 25 R HN 0.038 nan 8.270 nan 0.000 0.457 26 Y N 1.752 122.050 120.300 -0.004 0.000 2.326 26 Y HA 0.383 4.935 4.550 0.004 0.000 0.337 26 Y C 0.105 176.121 175.900 0.192 0.000 1.023 26 Y CA -0.793 57.350 58.100 0.073 0.000 1.143 26 Y CB 1.427 39.953 38.460 0.109 0.000 1.183 26 Y HN 0.051 nan 8.280 nan 0.000 0.485 27 Q N 0.416 120.416 119.800 0.332 0.000 2.882 27 Q HA 0.442 4.784 4.340 0.004 0.000 0.315 27 Q C -0.635 175.521 176.000 0.260 0.000 1.004 27 Q CA -1.234 54.746 55.803 0.296 0.000 0.777 27 Q CB 1.213 30.072 28.738 0.201 0.000 1.506 27 Q HN 0.556 nan 8.270 nan 0.000 0.489 28 N N -0.057 118.758 118.700 0.192 0.000 2.727 28 N HA -0.170 4.573 4.740 0.004 0.000 0.249 28 N C -1.361 174.215 175.510 0.109 0.000 1.048 28 N CA 0.450 53.578 53.050 0.130 0.000 0.714 28 N CB -1.300 37.259 38.487 0.120 0.000 0.959 28 N HN 0.314 nan 8.380 nan 0.000 0.544 29 L N 0.248 121.534 121.223 0.104 0.000 2.456 29 L HA 0.259 4.601 4.340 0.004 0.000 0.272 29 L C 0.865 177.716 176.870 -0.031 0.000 1.189 29 L CA 0.961 55.817 54.840 0.027 0.000 0.846 29 L CB 0.384 42.434 42.059 -0.015 0.000 1.111 29 L HN 0.185 nan 8.230 nan 0.000 0.475 30 K N 4.562 124.922 120.400 -0.067 0.000 2.565 30 K HA 0.449 4.772 4.320 0.004 0.000 0.251 30 K C -2.851 173.684 176.600 -0.109 0.000 0.956 30 K CA -1.504 54.738 56.287 -0.074 0.000 0.809 30 K CB 2.330 34.811 32.500 -0.030 0.000 1.267 30 K HN 0.248 nan 8.250 nan 0.000 0.438 31 P HA 0.098 nan 4.420 nan 0.000 0.271 31 P C 0.151 177.412 177.300 -0.066 0.000 1.220 31 P CA -0.115 62.910 63.100 -0.125 0.000 0.768 31 P CB 0.473 32.101 31.700 -0.120 0.000 0.848 32 I N 0.219 120.760 120.570 -0.049 0.000 4.439 32 I HA 0.499 4.671 4.170 0.004 0.000 0.331 32 I C 0.499 176.605 176.117 -0.019 0.000 1.345 32 I CA -0.286 60.997 61.300 -0.028 0.000 1.193 32 I CB 0.875 38.862 38.000 -0.021 0.000 1.221 32 I HN 0.280 nan 8.210 nan 0.000 0.429 33 G N 0.291 109.082 108.800 -0.016 0.000 2.695 33 G HA2 0.579 4.541 3.960 0.004 0.000 0.290 33 G HA3 0.579 4.541 3.960 0.004 0.000 0.290 33 G C -1.198 173.704 174.900 0.003 0.000 1.410 33 G CA -0.508 44.589 45.100 -0.005 0.000 0.844 33 G HN 0.037 nan 8.290 nan 0.000 0.478 34 S N -0.679 115.024 115.700 0.006 0.000 2.508 34 S HA 0.538 5.011 4.470 0.004 0.000 0.182 34 S C 0.144 174.746 174.600 0.004 0.000 0.683 34 S CA 0.391 58.597 58.200 0.010 0.000 0.912 34 S CB -0.325 62.880 63.200 0.008 0.000 1.441 34 S HN 1.716 nan 8.310 nan 0.000 0.414 35 G N 1.989 110.791 108.800 0.003 0.000 3.234 35 G HA2 0.750 4.712 3.960 0.004 0.000 0.159 35 G HA3 0.750 4.712 3.960 0.004 0.000 0.159 35 G C 1.018 175.920 174.900 0.003 0.000 1.175 35 G CA 0.125 45.226 45.100 0.001 0.000 0.900 35 G HN 0.987 nan 8.290 nan 0.000 0.621 36 A N -1.253 121.571 122.820 0.008 0.000 1.898 36 A HA 0.083 4.405 4.320 0.004 0.000 0.214 36 A C 2.280 179.886 177.584 0.037 0.000 1.183 36 A CA 1.666 53.720 52.037 0.028 0.000 0.622 36 A CB -0.556 18.455 19.000 0.019 0.000 0.824 36 A HN 0.403 nan 8.150 nan 0.000 0.444 37 Q N -0.341 119.468 119.800 0.014 0.000 2.014 37 Q HA 0.067 4.410 4.340 0.004 0.000 0.207 37 Q C 1.193 177.167 176.000 -0.043 0.000 0.993 37 Q CA 1.645 57.447 55.803 -0.002 0.000 0.850 37 Q CB -0.638 28.097 28.738 -0.006 0.000 0.916 37 Q HN 0.742 nan 8.270 nan 0.000 0.417 38 G N -1.179 107.598 108.800 -0.037 0.000 2.367 38 G HA2 0.279 4.242 3.960 0.004 0.000 0.272 38 G HA3 0.279 4.242 3.960 0.004 0.000 0.272 38 G C -1.492 173.408 174.900 0.001 0.000 1.271 38 G CA -0.836 44.230 45.100 -0.058 0.000 0.893 38 G HN 0.068 nan 8.290 nan 0.000 0.485 39 I N 0.797 121.398 120.570 0.052 0.000 2.359 39 I HA 0.507 4.680 4.170 0.004 0.000 0.294 39 I C -0.165 176.088 176.117 0.227 0.000 0.987 39 I CA -0.927 60.469 61.300 0.159 0.000 1.225 39 I CB 1.688 39.874 38.000 0.310 0.000 1.366 39 I HN 0.182 nan 8.210 nan 0.000 0.466 40 V N 5.739 125.720 119.914 0.112 0.000 2.459 40 V HA 0.354 4.476 4.120 0.004 0.000 0.295 40 V C -0.304 175.796 176.094 0.009 0.000 1.029 40 V CA -0.448 61.905 62.300 0.089 0.000 0.874 40 V CB 1.724 33.568 31.823 0.035 0.000 0.985 40 V HN 0.812 nan 8.190 nan 0.000 0.438 41 C N 3.739 123.040 119.300 0.001 0.000 2.493 41 C HA 0.853 5.315 4.460 0.004 0.000 0.326 41 C C 0.692 175.663 174.990 -0.032 0.000 1.200 41 C CA -0.743 58.212 59.018 -0.103 0.000 1.739 41 C CB 1.297 28.880 27.740 -0.262 0.000 2.300 41 C HN 0.992 nan 8.230 nan 0.000 0.500 42 A N 2.114 124.916 122.820 -0.031 0.000 2.309 42 A HA 0.859 5.181 4.320 0.004 0.000 0.298 42 A C -0.165 177.437 177.584 0.030 0.000 1.165 42 A CA -0.029 52.011 52.037 0.005 0.000 0.821 42 A CB 0.465 19.470 19.000 0.008 0.000 1.102 42 A HN 1.517 nan 8.150 nan 0.000 0.500 43 A N 1.079 123.938 122.820 0.065 0.000 2.594 43 A HA 0.583 4.906 4.320 0.004 0.000 0.295 43 A C -1.508 176.189 177.584 0.188 0.000 1.071 43 A CA -0.485 51.629 52.037 0.127 0.000 0.685 43 A CB 0.758 19.827 19.000 0.115 0.000 1.285 43 A HN 1.376 nan 8.150 nan 0.000 0.405 44 Y N 1.567 121.942 120.300 0.124 0.000 2.350 44 Y HA 0.477 5.030 4.550 0.004 0.000 0.340 44 Y C -0.252 175.755 175.900 0.178 0.000 1.006 44 Y CA -0.631 57.539 58.100 0.115 0.000 1.166 44 Y CB 1.036 39.538 38.460 0.071 0.000 1.168 44 Y HN 0.639 nan 8.280 nan 0.000 0.502 45 D N 5.265 125.316 120.400 -0.581 0.000 2.393 45 D HA 0.230 4.873 4.640 0.004 0.000 0.232 45 D C 0.660 176.447 176.300 -0.855 0.000 1.192 45 D CA 0.293 54.041 54.000 -0.419 0.000 0.882 45 D CB 1.163 41.908 40.800 -0.092 0.000 1.038 45 D HN 0.804 nan 8.370 nan 0.000 0.499 46 A N 4.693 127.149 122.820 -0.606 0.000 2.172 46 A HA -0.101 4.221 4.320 0.004 0.000 0.216 46 A C 1.795 179.263 177.584 -0.192 0.000 1.154 46 A CA 0.693 52.552 52.037 -0.298 0.000 0.701 46 A CB -0.199 18.759 19.000 -0.070 0.000 0.789 46 A HN 0.634 nan 8.150 nan 0.000 0.465 47 I N -1.073 119.357 120.570 -0.235 0.000 2.685 47 I HA 0.018 4.191 4.170 0.004 0.000 0.251 47 I C 2.120 178.169 176.117 -0.114 0.000 1.102 47 I CA 0.799 62.005 61.300 -0.157 0.000 1.442 47 I CB -1.322 36.572 38.000 -0.177 0.000 1.194 47 I HN 0.228 nan 8.210 nan 0.000 0.448 48 L N 0.455 121.605 121.223 -0.123 0.000 2.478 48 L HA -0.000 4.342 4.340 0.004 0.000 0.223 48 L C 0.171 176.999 176.870 -0.070 0.000 1.140 48 L CA 0.374 55.170 54.840 -0.073 0.000 0.842 48 L CB -0.456 41.575 42.059 -0.047 0.000 0.953 48 L HN 0.345 nan 8.230 nan 0.000 0.452 49 E N 1.187 121.305 120.200 -0.136 0.000 2.271 49 E HA -0.222 4.130 4.350 0.004 0.000 0.223 49 E C -0.236 176.384 176.600 0.032 0.000 1.223 49 E CA 0.225 56.600 56.400 -0.042 0.000 0.704 49 E CB -1.013 28.736 29.700 0.083 0.000 1.194 49 E HN 0.611 nan 8.360 nan 0.000 0.375 50 R N -0.905 119.527 120.500 -0.114 0.000 2.716 50 R HA 0.475 4.817 4.340 0.004 0.000 0.271 50 R C -0.965 175.344 176.300 0.015 0.000 1.028 50 R CA -1.186 54.937 56.100 0.040 0.000 0.883 50 R CB 0.741 31.056 30.300 0.024 0.000 1.250 50 R HN -0.162 nan 8.270 nan 0.000 0.465 51 N N 0.868 119.636 118.700 0.114 0.000 2.458 51 N HA 0.281 5.023 4.740 0.004 0.000 0.270 51 N C -0.010 175.533 175.510 0.054 0.000 1.102 51 N CA -0.264 52.855 53.050 0.114 0.000 0.967 51 N CB 1.709 40.271 38.487 0.124 0.000 1.078 51 N HN 0.503 nan 8.380 nan 0.000 0.471 52 V N -1.172 118.769 119.914 0.045 0.000 3.182 52 V HA 0.987 5.110 4.120 0.004 0.000 0.311 52 V C -0.432 175.662 176.094 0.000 0.000 1.221 52 V CA -1.252 61.058 62.300 0.017 0.000 1.060 52 V CB 1.458 33.287 31.823 0.010 0.000 1.164 52 V HN 0.581 nan 8.190 nan 0.000 0.466 53 A N 1.342 124.150 122.820 -0.020 0.000 2.332 53 A HA 0.836 5.159 4.320 0.004 0.000 0.300 53 A C -0.723 176.846 177.584 -0.026 0.000 1.153 53 A CA -0.523 51.505 52.037 -0.015 0.000 0.764 53 A CB 0.502 19.497 19.000 -0.007 0.000 1.174 53 A HN 0.808 nan 8.150 nan 0.000 0.467 54 I N 2.335 122.905 120.570 -0.000 0.000 2.312 54 I HA 0.320 4.493 4.170 0.004 0.000 0.290 54 I C 0.246 176.470 176.117 0.177 0.000 1.008 54 I CA -0.324 61.008 61.300 0.055 0.000 1.226 54 I CB 1.516 39.575 38.000 0.100 0.000 1.371 54 I HN 0.635 nan 8.210 nan 0.000 0.468 55 K N 7.407 127.863 120.400 0.093 0.000 2.307 55 K HA 0.338 4.661 4.320 0.004 0.000 0.263 55 K C -0.682 175.870 176.600 -0.079 0.000 0.973 55 K CA -0.743 55.580 56.287 0.059 0.000 0.846 55 K CB 1.233 33.731 32.500 -0.003 0.000 1.100 55 K HN 0.470 nan 8.250 nan 0.000 0.438 56 K N 6.761 127.051 120.400 -0.183 0.000 2.263 56 K HA 0.233 4.556 4.320 0.004 0.000 0.272 56 K C -0.417 175.896 176.600 -0.478 0.000 1.033 56 K CA -0.580 55.297 56.287 -0.684 0.000 0.884 56 K CB 0.593 32.352 32.500 -1.234 0.000 1.107 56 K HN 0.619 nan 8.250 nan 0.000 0.460 57 L N 3.572 124.516 121.223 -0.465 0.000 2.525 57 L HA 0.006 4.348 4.340 0.004 0.000 0.278 57 L C 0.500 177.124 176.870 -0.409 0.000 1.218 57 L CA -0.012 54.617 54.840 -0.352 0.000 0.878 57 L CB 0.578 42.452 42.059 -0.307 0.000 1.127 57 L HN 0.720 nan 8.230 nan 0.000 0.492 58 S N 2.895 118.384 115.700 -0.352 0.000 2.430 58 S HA 0.447 4.920 4.470 0.004 0.000 0.289 58 S C 0.165 174.429 174.600 -0.560 0.000 1.143 58 S CA -0.922 57.052 58.200 -0.377 0.000 1.067 58 S CB 1.255 64.302 63.200 -0.255 0.000 0.964 58 S HN 0.623 nan 8.310 nan 0.000 0.485 59 R N 1.603 121.785 120.500 -0.530 0.000 3.205 59 R HA -0.106 4.236 4.340 0.004 0.000 0.249 59 R C -2.202 173.680 176.300 -0.696 0.000 0.937 59 R CA 0.601 56.352 56.100 -0.582 0.000 0.641 59 R CB -2.803 27.182 30.300 -0.525 0.000 1.114 59 R HN 0.538 nan 8.270 nan 0.000 0.451 60 P HA -0.213 nan 4.420 nan 0.000 0.219 60 P C 0.132 177.150 177.300 -0.470 0.000 1.158 60 P CA 1.753 64.439 63.100 -0.689 0.000 0.895 60 P CB -0.012 31.086 31.700 -1.002 0.000 0.792 61 F N -2.997 116.863 119.950 -0.150 0.000 2.931 61 F HA 0.496 5.025 4.527 0.004 0.000 0.375 61 F C 0.524 176.286 175.800 -0.064 0.000 1.243 61 F CA -0.737 57.219 58.000 -0.072 0.000 1.206 61 F CB -0.164 38.821 39.000 -0.025 0.000 1.643 61 F HN -0.265 nan 8.300 nan 0.000 0.593 62 Q N 2.745 122.569 119.800 0.039 0.000 2.171 62 Q HA 0.226 4.568 4.340 0.004 0.000 0.218 62 Q C -0.926 175.119 176.000 0.074 0.000 0.822 62 Q CA 0.141 55.967 55.803 0.038 0.000 0.987 62 Q CB 0.474 29.189 28.738 -0.038 0.000 1.144 62 Q HN 0.870 nan 8.270 nan 0.000 0.494 63 N N -1.542 117.212 118.700 0.091 0.000 3.993 63 N HA -0.057 4.686 4.740 0.004 0.000 0.204 63 N C -0.106 175.408 175.510 0.007 0.000 1.071 63 N CA -0.358 52.721 53.050 0.049 0.000 1.076 63 N CB 0.278 38.782 38.487 0.028 0.000 1.644 63 N HN -0.161 nan 8.380 nan 0.000 0.650 64 Q N 0.259 120.051 119.800 -0.014 0.000 2.325 64 Q HA -0.127 4.215 4.340 0.004 0.000 0.211 64 Q C 0.798 176.668 176.000 -0.217 0.000 0.988 64 Q CA 2.478 58.217 55.803 -0.107 0.000 0.887 64 Q CB -0.090 28.645 28.738 -0.005 0.000 0.915 64 Q HN 0.746 nan 8.270 nan 0.000 0.440 65 T N -0.771 113.693 114.554 -0.150 0.000 2.770 65 T HA -0.122 4.230 4.350 0.004 0.000 0.263 65 T C 1.485 176.051 174.700 -0.224 0.000 1.039 65 T CA 0.913 62.894 62.100 -0.198 0.000 1.142 65 T CB -0.237 68.506 68.868 -0.208 0.000 0.868 65 T HN 0.368 nan 8.240 nan 0.000 0.435 66 H N 1.175 120.151 119.070 -0.156 0.000 2.326 66 H HA 0.174 4.733 4.556 0.004 0.000 0.301 66 H C 2.663 177.884 175.328 -0.179 0.000 1.081 66 H CA 1.367 57.325 56.048 -0.149 0.000 1.334 66 H CB -0.674 29.009 29.762 -0.132 0.000 1.385 66 H HN 0.375 nan 8.280 nan 0.000 0.504 67 A N 1.369 124.138 122.820 -0.084 0.000 1.917 67 A HA -0.194 4.129 4.320 0.004 0.000 0.219 67 A C 2.388 179.732 177.584 -0.400 0.000 1.182 67 A CA 1.703 53.640 52.037 -0.166 0.000 0.633 67 A CB -0.288 18.569 19.000 -0.239 0.000 0.819 67 A HN 0.130 nan 8.150 nan 0.000 0.448 68 K N -0.426 119.544 120.400 -0.717 0.000 2.148 68 K HA -0.110 4.212 4.320 0.004 0.000 0.204 68 K C 2.191 178.686 176.600 -0.174 0.000 1.050 68 K CA 1.114 57.002 56.287 -0.664 0.000 0.942 68 K CB -0.334 31.818 32.500 -0.580 0.000 0.724 68 K HN 0.488 nan 8.250 nan 0.000 0.446 69 R N 0.620 121.045 120.500 -0.126 0.000 2.073 69 R HA -0.004 4.338 4.340 0.004 0.000 0.229 69 R C 1.874 178.180 176.300 0.010 0.000 1.120 69 R CA 1.373 57.451 56.100 -0.037 0.000 0.967 69 R CB -0.290 29.994 30.300 -0.026 0.000 0.862 69 R HN 0.097 nan 8.270 nan 0.000 0.436 70 A N 0.160 122.996 122.820 0.027 0.000 1.873 70 A HA -0.200 4.123 4.320 0.004 0.000 0.215 70 A C 2.103 179.764 177.584 0.128 0.000 1.186 70 A CA 1.250 53.326 52.037 0.065 0.000 0.616 70 A CB -0.978 18.068 19.000 0.076 0.000 0.823 70 A HN 0.514 nan 8.150 nan 0.000 0.442 71 Y N 0.601 120.945 120.300 0.073 0.000 2.224 71 Y HA -0.207 4.345 4.550 0.004 0.000 0.289 71 Y C 2.490 178.451 175.900 0.101 0.000 1.146 71 Y CA 2.020 60.219 58.100 0.166 0.000 1.182 71 Y CB -0.352 38.321 38.460 0.354 0.000 0.983 71 Y HN 0.356 nan 8.280 nan 0.000 0.524 72 R N 0.452 120.968 120.500 0.027 0.000 2.070 72 R HA -0.234 4.108 4.340 0.004 0.000 0.233 72 R C 2.357 178.579 176.300 -0.131 0.000 1.137 72 R CA 2.096 58.156 56.100 -0.067 0.000 0.945 72 R CB -0.540 29.754 30.300 -0.009 0.000 0.845 72 R HN 0.522 nan 8.270 nan 0.000 0.430 73 E N 0.264 120.435 120.200 -0.048 0.000 2.077 73 E HA -0.197 4.156 4.350 0.004 0.000 0.193 73 E C 2.142 178.722 176.600 -0.032 0.000 0.989 73 E CA 1.351 57.751 56.400 0.001 0.000 0.800 73 E CB -0.057 29.678 29.700 0.058 0.000 0.746 73 E HN 0.406 nan 8.360 nan 0.000 0.452 74 L N 0.081 121.268 121.223 -0.060 0.000 1.976 74 L HA -0.202 4.140 4.340 0.004 0.000 0.209 74 L C 2.569 179.359 176.870 -0.133 0.000 1.071 74 L CA 1.041 55.845 54.840 -0.061 0.000 0.746 74 L CB -0.568 41.474 42.059 -0.028 0.000 0.890 74 L HN 0.108 nan 8.230 nan 0.000 0.432 75 V N 0.135 119.881 119.914 -0.280 0.000 2.287 75 V HA -0.320 3.802 4.120 0.004 0.000 0.248 75 V C 2.431 178.392 176.094 -0.222 0.000 1.053 75 V CA 1.836 63.962 62.300 -0.290 0.000 1.027 75 V CB -0.509 31.032 31.823 -0.471 0.000 0.646 75 V HN 0.329 nan 8.190 nan 0.000 0.447 76 L N -1.235 119.807 121.223 -0.301 0.000 1.994 76 L HA -0.212 4.131 4.340 0.004 0.000 0.208 76 L C 2.703 179.390 176.870 -0.304 0.000 1.071 76 L CA 1.580 56.145 54.840 -0.458 0.000 0.745 76 L CB -0.562 40.941 42.059 -0.926 0.000 0.892 76 L HN 0.288 nan 8.230 nan 0.000 0.431 77 M N -0.261 119.271 119.600 -0.113 0.000 2.195 77 M HA -0.243 4.239 4.480 0.004 0.000 0.260 77 M C 2.144 178.494 176.300 0.083 0.000 1.066 77 M CA 1.741 57.134 55.300 0.155 0.000 1.089 77 M CB -0.869 31.833 32.600 0.171 0.000 1.377 77 M HN 0.248 nan 8.290 nan 0.000 0.411 78 K N -0.128 120.276 120.400 0.007 0.000 1.967 78 K HA -0.158 4.165 4.320 0.004 0.000 0.212 78 K C 2.213 178.828 176.600 0.025 0.000 1.044 78 K CA 1.829 58.124 56.287 0.014 0.000 0.942 78 K CB -0.507 31.985 32.500 -0.013 0.000 0.726 78 K HN 0.555 nan 8.250 nan 0.000 0.440 79 C N 0.804 120.104 119.300 -0.001 0.000 2.432 79 C HA 0.012 4.475 4.460 0.004 0.000 0.277 79 C C 1.518 176.554 174.990 0.077 0.000 1.249 79 C CA -0.656 58.375 59.018 0.023 0.000 1.725 79 C CB -0.946 26.789 27.740 -0.008 0.000 2.028 79 C HN 0.053 nan 8.230 nan 0.000 0.477 80 V N 3.624 123.589 119.914 0.085 0.000 2.584 80 V HA 0.133 4.256 4.120 0.004 0.000 0.303 80 V C -0.092 176.124 176.094 0.202 0.000 1.035 80 V CA 1.504 63.929 62.300 0.208 0.000 1.172 80 V CB -0.417 31.582 31.823 0.294 0.000 0.896 80 V HN 0.799 nan 8.190 nan 0.000 0.486 81 N N 3.103 121.926 118.700 0.206 0.000 2.655 81 N HA 0.439 5.181 4.740 0.004 0.000 0.277 81 N C -1.228 174.212 175.510 -0.118 0.000 1.177 81 N CA -0.490 52.598 53.050 0.063 0.000 0.882 81 N CB 0.993 39.523 38.487 0.072 0.000 1.481 81 N HN 0.817 nan 8.380 nan 0.000 0.547 82 H N 0.445 119.353 119.070 -0.271 0.000 3.042 82 H HA 0.318 4.877 4.556 0.005 0.000 0.346 82 H C 0.276 175.492 175.328 -0.187 0.000 1.294 82 H CA -0.670 55.166 56.048 -0.354 0.000 1.141 82 H CB 1.432 30.848 29.762 -0.578 0.000 1.872 82 H HN 0.399 nan 8.280 nan 0.000 0.541 83 K N 0.984 121.057 120.400 -0.545 0.000 2.217 83 K HA 0.009 4.332 4.320 0.004 0.000 0.202 83 K C -0.009 176.486 176.600 -0.174 0.000 1.051 83 K CA 1.602 57.702 56.287 -0.312 0.000 0.952 83 K CB 0.029 32.325 32.500 -0.340 0.000 0.736 83 K HN 0.420 nan 8.250 nan 0.000 0.453 84 N N 0.825 119.487 118.700 -0.064 0.000 2.389 84 N HA 0.270 5.013 4.740 0.004 0.000 0.237 84 N C -1.124 174.386 175.510 -0.000 0.000 1.148 84 N CA -0.099 52.952 53.050 0.000 0.000 0.854 84 N CB 0.293 38.802 38.487 0.037 0.000 1.115 84 N HN 0.137 nan 8.380 nan 0.000 0.492 85 I N 0.415 120.975 120.570 -0.016 0.000 2.644 85 I HA 0.203 4.375 4.170 0.004 0.000 0.291 85 I C -0.663 175.417 176.117 -0.061 0.000 1.180 85 I CA -1.239 60.033 61.300 -0.047 0.000 1.040 85 I CB 2.213 40.219 38.000 0.010 0.000 1.255 85 I HN -0.077 nan 8.210 nan 0.000 0.422 86 I N 4.842 125.350 120.570 -0.103 0.000 2.943 86 I HA 0.047 4.220 4.170 0.004 0.000 0.296 86 I C 0.810 176.907 176.117 -0.033 0.000 1.220 86 I CA 0.820 62.072 61.300 -0.081 0.000 1.409 86 I CB 0.037 37.970 38.000 -0.112 0.000 1.374 86 I HN 0.618 nan 8.210 nan 0.000 0.545 87 G N 7.518 116.308 108.800 -0.016 0.000 2.353 87 G HA2 0.441 4.403 3.960 0.004 0.000 0.284 87 G HA3 0.441 4.403 3.960 0.004 0.000 0.284 87 G C -0.759 174.157 174.900 0.025 0.000 1.172 87 G CA -0.753 44.353 45.100 0.011 0.000 0.854 87 G HN 0.698 nan 8.290 nan 0.000 0.485 88 L N 2.159 123.411 121.223 0.050 0.000 2.426 88 L HA 0.401 4.743 4.340 0.004 0.000 0.271 88 L C 0.615 177.517 176.870 0.053 0.000 1.169 88 L CA 0.137 55.010 54.840 0.056 0.000 0.836 88 L CB 0.837 42.940 42.059 0.072 0.000 1.112 88 L HN 0.517 nan 8.230 nan 0.000 0.465 89 L N 3.627 124.888 121.223 0.063 0.000 2.993 89 L HA 0.409 4.751 4.340 0.004 0.000 0.264 89 L C 0.238 177.180 176.870 0.119 0.000 1.154 89 L CA -0.102 54.786 54.840 0.079 0.000 0.972 89 L CB 0.187 42.294 42.059 0.080 0.000 1.373 89 L HN 0.795 nan 8.230 nan 0.000 0.564 90 N N -0.981 117.797 118.700 0.129 0.000 4.104 90 N HA 0.289 5.031 4.740 0.004 0.000 0.214 90 N C -1.910 173.698 175.510 0.163 0.000 1.270 90 N CA -0.406 52.759 53.050 0.191 0.000 0.894 90 N CB 2.121 40.806 38.487 0.330 0.000 1.495 90 N HN -0.278 nan 8.380 nan 0.000 0.506 91 V N 2.707 122.734 119.914 0.188 0.000 2.711 91 V HA 0.685 4.807 4.120 0.004 0.000 0.304 91 V C -1.190 175.040 176.094 0.225 0.000 1.097 91 V CA -0.587 61.773 62.300 0.099 0.000 0.906 91 V CB 1.088 32.950 31.823 0.065 0.000 1.015 91 V HN 0.606 nan 8.190 nan 0.000 0.427 92 F N 1.391 121.459 119.950 0.198 0.000 2.662 92 F HA 0.903 5.433 4.527 0.004 0.000 0.312 92 F C -0.651 175.345 175.800 0.327 0.000 1.113 92 F CA -0.941 57.200 58.000 0.234 0.000 0.951 92 F CB 2.058 41.218 39.000 0.268 0.000 1.344 92 F HN 0.395 nan 8.300 nan 0.000 0.462 93 T N 1.756 116.668 114.554 0.597 0.000 2.881 93 T HA 0.484 4.837 4.350 0.004 0.000 0.290 93 T C -2.288 172.579 174.700 0.278 0.000 1.000 93 T CA -1.947 60.442 62.100 0.482 0.000 0.978 93 T CB 1.863 70.975 68.868 0.408 0.000 0.997 93 T HN 0.600 nan 8.240 nan 0.000 0.443 94 P HA 0.056 nan 4.420 nan 0.000 0.237 94 P C -0.010 177.072 177.300 -0.365 0.000 1.178 94 P CA 0.251 62.920 63.100 -0.718 0.000 0.766 94 P CB 0.322 31.754 31.700 -0.447 0.000 0.876 95 Q N 0.359 120.158 119.800 -0.003 0.000 2.288 95 Q HA 0.176 4.519 4.340 0.004 0.000 0.254 95 Q C 1.275 177.351 176.000 0.126 0.000 0.932 95 Q CA 0.267 56.135 55.803 0.109 0.000 0.902 95 Q CB 0.845 29.765 28.738 0.304 0.000 1.203 95 Q HN 0.034 nan 8.270 nan 0.000 0.415 96 K N 0.270 120.729 120.400 0.098 0.000 2.366 96 K HA 0.053 4.375 4.320 0.004 0.000 0.198 96 K C 0.197 176.891 176.600 0.157 0.000 1.044 96 K CA 0.581 56.933 56.287 0.109 0.000 0.973 96 K CB 0.345 32.888 32.500 0.071 0.000 0.767 96 K HN 0.680 nan 8.250 nan 0.000 0.475 97 S N -0.866 114.940 115.700 0.176 0.000 2.638 97 S HA 0.218 4.690 4.470 0.004 0.000 0.274 97 S C 0.307 174.896 174.600 -0.018 0.000 1.157 97 S CA -0.952 57.321 58.200 0.120 0.000 0.826 97 S CB 1.276 64.500 63.200 0.040 0.000 1.139 97 S HN -0.031 nan 8.310 nan 0.000 0.474 98 L N 1.067 122.027 121.223 -0.439 0.000 2.141 98 L HA 0.137 4.480 4.340 0.004 0.000 0.209 98 L C 2.358 179.091 176.870 -0.228 0.000 1.094 98 L CA 2.399 56.746 54.840 -0.823 0.000 0.763 98 L CB -1.174 40.333 42.059 -0.920 0.000 0.908 98 L HN 1.011 nan 8.230 nan 0.000 0.437 99 E N 0.451 120.576 120.200 -0.125 0.000 2.077 99 E HA -0.233 4.120 4.350 0.004 0.000 0.193 99 E C 1.815 178.428 176.600 0.022 0.000 0.989 99 E CA 2.049 58.422 56.400 -0.045 0.000 0.800 99 E CB -0.177 29.505 29.700 -0.031 0.000 0.746 99 E HN 0.710 nan 8.360 nan 0.000 0.452 100 E N -0.596 119.644 120.200 0.067 0.000 2.472 100 E HA 0.017 4.369 4.350 0.004 0.000 0.196 100 E C -0.139 176.584 176.600 0.205 0.000 1.033 100 E CA -0.487 55.977 56.400 0.107 0.000 0.886 100 E CB -0.163 29.591 29.700 0.091 0.000 0.944 100 E HN 0.176 nan 8.360 nan 0.000 0.492 101 F N 2.434 122.431 119.950 0.077 0.000 2.580 101 F HA -0.142 4.388 4.527 0.004 0.000 0.398 101 F C 0.963 176.937 175.800 0.289 0.000 1.023 101 F CA 0.755 58.882 58.000 0.211 0.000 1.188 101 F CB 0.631 39.760 39.000 0.216 0.000 1.005 101 F HN -0.150 nan 8.300 nan 0.000 0.546 102 Q N 1.921 121.678 119.800 -0.071 0.000 2.398 102 Q HA 0.182 4.525 4.340 0.004 0.000 0.238 102 Q C -1.090 174.632 176.000 -0.463 0.000 0.761 102 Q CA 0.283 55.939 55.803 -0.246 0.000 0.960 102 Q CB 0.602 29.287 28.738 -0.089 0.000 1.288 102 Q HN 0.614 nan 8.270 nan 0.000 0.503 103 D N 0.052 120.307 120.400 -0.241 0.000 2.362 103 D HA 0.436 5.078 4.640 0.004 0.000 0.247 103 D C -0.969 175.275 176.300 -0.093 0.000 1.050 103 D CA -0.381 53.453 54.000 -0.277 0.000 0.839 103 D CB 2.521 43.197 40.800 -0.206 0.000 1.283 103 D HN -0.150 nan 8.370 nan 0.000 0.477 104 V N 2.574 122.309 119.914 -0.298 0.000 2.409 104 V HA 0.317 4.440 4.120 0.004 0.000 0.291 104 V C -1.031 174.808 176.094 -0.425 0.000 1.020 104 V CA -0.714 61.504 62.300 -0.137 0.000 0.848 104 V CB 0.789 32.593 31.823 -0.031 0.000 0.990 104 V HN 0.408 nan 8.190 nan 0.000 0.430 105 Y N 4.716 124.788 120.300 -0.380 0.000 2.341 105 Y HA 0.662 5.215 4.550 0.004 0.000 0.338 105 Y C 0.075 175.654 175.900 -0.535 0.000 0.965 105 Y CA -0.642 57.090 58.100 -0.614 0.000 1.108 105 Y CB 1.866 39.591 38.460 -1.225 0.000 1.180 105 Y HN 0.471 nan 8.280 nan 0.000 0.458 106 I N 4.565 125.027 120.570 -0.180 0.000 2.382 106 I HA 0.382 4.554 4.170 0.004 0.000 0.286 106 I C -0.895 175.186 176.117 -0.061 0.000 1.002 106 I CA -0.942 60.302 61.300 -0.093 0.000 1.135 106 I CB 1.278 39.252 38.000 -0.044 0.000 1.288 106 I HN 0.246 nan 8.210 nan 0.000 0.448 107 V N 7.353 127.250 119.914 -0.027 0.000 2.481 107 V HA 0.559 4.681 4.120 0.004 0.000 0.286 107 V C 0.250 176.348 176.094 0.006 0.000 1.042 107 V CA -0.413 61.867 62.300 -0.033 0.000 0.928 107 V CB 1.381 33.185 31.823 -0.032 0.000 0.986 107 V HN 0.804 nan 8.190 nan 0.000 0.462 108 M N 1.372 120.969 119.600 -0.006 0.000 2.779 108 M HA 0.700 5.183 4.480 0.004 0.000 0.277 108 M C -0.703 175.598 176.300 0.001 0.000 1.284 108 M CA -0.975 54.328 55.300 0.006 0.000 0.801 108 M CB 1.804 34.404 32.600 0.001 0.000 1.712 108 M HN 0.358 nan 8.290 nan 0.000 0.453 109 E N 0.916 121.114 120.200 -0.002 0.000 2.404 109 E HA 0.344 4.697 4.350 0.004 0.000 0.261 109 E C -1.511 175.084 176.600 -0.009 0.000 1.074 109 E CA -0.385 56.013 56.400 -0.005 0.000 0.917 109 E CB 1.201 30.892 29.700 -0.014 0.000 0.965 109 E HN 0.421 nan 8.360 nan 0.000 0.433 110 L N 3.756 124.977 121.223 -0.002 0.000 2.325 110 L HA 0.320 4.663 4.340 0.004 0.000 0.281 110 L C -0.907 175.959 176.870 -0.006 0.000 1.004 110 L CA -0.289 54.550 54.840 -0.002 0.000 0.823 110 L CB 1.153 43.220 42.059 0.013 0.000 1.236 110 L HN 0.488 nan 8.230 nan 0.000 0.415 111 M N 2.296 121.887 119.600 -0.016 0.000 2.649 111 M HA 0.342 4.824 4.480 0.004 0.000 0.294 111 M C 0.565 176.856 176.300 -0.015 0.000 1.206 111 M CA -0.419 54.868 55.300 -0.020 0.000 0.928 111 M CB 0.950 33.529 32.600 -0.035 0.000 1.571 111 M HN 0.507 nan 8.290 nan 0.000 0.501 112 D N 0.347 120.738 120.400 -0.016 0.000 2.183 112 D HA 0.299 4.942 4.640 0.004 0.000 0.205 112 D C 0.247 176.538 176.300 -0.016 0.000 0.962 112 D CA 0.786 54.779 54.000 -0.012 0.000 0.849 112 D CB 0.483 41.277 40.800 -0.011 0.000 0.978 112 D HN 0.578 nan 8.370 nan 0.000 0.488 113 A N 0.081 122.886 122.820 -0.024 0.000 2.544 113 A HA 0.447 4.770 4.320 0.004 0.000 0.291 113 A C -1.145 176.417 177.584 -0.037 0.000 1.055 113 A CA -0.858 51.164 52.037 -0.026 0.000 0.651 113 A CB 0.637 19.625 19.000 -0.021 0.000 1.296 113 A HN 0.142 nan 8.150 nan 0.000 0.431 114 N N -0.657 118.019 118.700 -0.040 0.000 2.476 114 N HA 0.559 5.302 4.740 0.004 0.000 0.287 114 N C 0.128 175.606 175.510 -0.053 0.000 1.262 114 N CA -0.672 52.345 53.050 -0.055 0.000 0.980 114 N CB 0.219 38.670 38.487 -0.059 0.000 1.163 114 N HN 0.452 nan 8.380 nan 0.000 0.592 115 L N -0.437 120.745 121.223 -0.069 0.000 2.627 115 L HA 0.156 4.499 4.340 0.004 0.000 0.232 115 L C 1.000 177.844 176.870 -0.044 0.000 1.150 115 L CA -0.208 54.597 54.840 -0.059 0.000 0.917 115 L CB -0.497 41.516 42.059 -0.077 0.000 1.104 115 L HN 0.664 nan 8.230 nan 0.000 0.445 116 C N -0.169 119.108 119.300 -0.038 0.000 2.422 116 C HA -0.173 4.289 4.460 0.004 0.000 0.279 116 C C 2.731 177.724 174.990 0.004 0.000 1.305 116 C CA 1.147 60.157 59.018 -0.013 0.000 1.757 116 C CB -0.201 27.535 27.740 -0.007 0.000 1.962 116 C HN 0.612 nan 8.230 nan 0.000 0.499 117 Q N -0.324 119.474 119.800 -0.003 0.000 2.462 117 Q HA 0.093 4.435 4.340 0.004 0.000 0.224 117 Q C 1.917 177.917 176.000 -0.000 0.000 0.911 117 Q CA 0.955 56.758 55.803 0.001 0.000 0.925 117 Q CB -0.169 28.569 28.738 -0.001 0.000 1.063 117 Q HN 0.345 nan 8.270 nan 0.000 0.572 118 V N 1.477 121.387 119.914 -0.006 0.000 2.688 118 V HA -0.222 3.900 4.120 0.004 0.000 0.256 118 V C 2.179 178.273 176.094 0.001 0.000 1.084 118 V CA 1.738 64.035 62.300 -0.005 0.000 1.103 118 V CB -0.618 31.198 31.823 -0.012 0.000 0.688 118 V HN 0.475 nan 8.190 nan 0.000 0.480 119 I N -0.303 120.268 120.570 0.001 0.000 2.439 119 I HA -0.215 3.958 4.170 0.004 0.000 0.251 119 I C 2.104 178.230 176.117 0.015 0.000 1.139 119 I CA 1.411 62.718 61.300 0.011 0.000 1.438 119 I CB 0.090 38.099 38.000 0.016 0.000 1.085 119 I HN 0.355 nan 8.210 nan 0.000 0.427 120 Q N 0.164 119.972 119.800 0.012 0.000 2.247 120 Q HA 0.126 4.469 4.340 0.004 0.000 0.205 120 Q C 0.164 176.166 176.000 0.003 0.000 0.896 120 Q CA -0.118 55.689 55.803 0.008 0.000 0.950 120 Q CB 0.423 29.167 28.738 0.010 0.000 1.054 120 Q HN 0.394 nan 8.270 nan 0.000 0.482 121 M N -0.015 119.587 119.600 0.004 0.000 2.416 121 M HA 0.287 4.770 4.480 0.004 0.000 0.227 121 M C -0.176 176.126 176.300 0.003 0.000 1.063 121 M CA -0.371 54.931 55.300 0.003 0.000 1.192 121 M CB 0.300 32.902 32.600 0.004 0.000 1.274 121 M HN -0.097 nan 8.290 nan 0.000 0.645 122 E N 1.245 121.447 120.200 0.004 0.000 2.149 122 E HA 0.516 4.869 4.350 0.004 0.000 0.255 122 E C -1.287 175.319 176.600 0.010 0.000 0.888 122 E CA -0.176 56.226 56.400 0.003 0.000 0.742 122 E CB 1.168 30.868 29.700 -0.001 0.000 1.164 122 E HN 0.360 nan 8.360 nan 0.000 0.422 123 L N 3.477 124.711 121.223 0.018 0.000 2.317 123 L HA 0.371 4.714 4.340 0.004 0.000 0.281 123 L C 0.171 177.055 176.870 0.022 0.000 1.024 123 L CA -1.182 53.677 54.840 0.032 0.000 0.810 123 L CB 1.064 43.155 42.059 0.054 0.000 1.240 123 L HN 0.504 nan 8.230 nan 0.000 0.427 124 D N 0.064 120.480 120.400 0.027 0.000 2.354 124 D HA 0.039 4.682 4.640 0.004 0.000 0.247 124 D C 0.977 177.319 176.300 0.071 0.000 1.138 124 D CA -0.434 53.565 54.000 -0.002 0.000 0.958 124 D CB 0.628 41.448 40.800 0.034 0.000 1.144 124 D HN 0.404 nan 8.370 nan 0.000 0.458 125 H N 0.098 119.278 119.070 0.184 0.000 2.431 125 H HA -0.137 4.421 4.556 0.004 0.000 0.297 125 H C 1.316 176.752 175.328 0.180 0.000 1.115 125 H CA 1.606 57.783 56.048 0.216 0.000 1.277 125 H CB 0.013 29.906 29.762 0.218 0.000 1.372 125 H HN 0.502 nan 8.280 nan 0.000 0.516 126 E N 0.627 121.011 120.200 0.306 0.000 2.017 126 E HA -0.099 4.253 4.350 0.004 0.000 0.193 126 E C 2.527 179.278 176.600 0.251 0.000 0.997 126 E CA 0.892 57.513 56.400 0.367 0.000 0.804 126 E CB -0.157 29.695 29.700 0.254 0.000 0.757 126 E HN 0.364 nan 8.360 nan 0.000 0.448 127 R N -0.434 120.157 120.500 0.151 0.000 2.092 127 R HA -0.026 4.317 4.340 0.004 0.000 0.231 127 R C 2.384 178.768 176.300 0.140 0.000 1.119 127 R CA 1.086 57.256 56.100 0.117 0.000 0.970 127 R CB -0.216 30.128 30.300 0.073 0.000 0.864 127 R HN 0.203 nan 8.270 nan 0.000 0.440 128 M N 0.617 120.321 119.600 0.174 0.000 2.084 128 M HA -0.174 4.309 4.480 0.004 0.000 0.259 128 M C 2.467 178.900 176.300 0.222 0.000 1.072 128 M CA 2.309 57.733 55.300 0.208 0.000 1.107 128 M CB -0.690 32.094 32.600 0.307 0.000 1.299 128 M HN 0.185 nan 8.290 nan 0.000 0.413 129 S N -0.760 115.067 115.700 0.212 0.000 2.423 129 S HA -0.182 4.290 4.470 0.004 0.000 0.231 129 S C 1.855 176.656 174.600 0.335 0.000 1.014 129 S CA 0.939 59.215 58.200 0.126 0.000 0.965 129 S CB -0.950 62.001 63.200 -0.415 0.000 0.785 129 S HN 0.517 nan 8.310 nan 0.000 0.495 130 Y N 2.311 122.655 120.300 0.074 0.000 2.184 130 Y HA 0.170 4.722 4.550 0.004 0.000 0.290 130 Y C 1.971 177.807 175.900 -0.107 0.000 1.129 130 Y CA 0.853 58.739 58.100 -0.357 0.000 1.144 130 Y CB -0.644 37.345 38.460 -0.784 0.000 0.995 130 Y HN 0.208 nan 8.280 nan 0.000 0.513 131 L N -0.568 120.549 121.223 -0.176 0.000 2.012 131 L HA -0.280 4.062 4.340 0.004 0.000 0.210 131 L C 2.488 179.267 176.870 -0.152 0.000 1.073 131 L CA 1.501 56.206 54.840 -0.226 0.000 0.748 131 L CB -0.746 41.260 42.059 -0.087 0.000 0.891 131 L HN 0.262 nan 8.230 nan 0.000 0.431 132 L N -1.678 119.538 121.223 -0.011 0.000 2.083 132 L HA -0.269 4.074 4.340 0.004 0.000 0.209 132 L C 2.632 179.533 176.870 0.051 0.000 1.083 132 L CA 1.173 56.035 54.840 0.038 0.000 0.752 132 L CB -0.724 41.415 42.059 0.134 0.000 0.899 132 L HN 0.226 nan 8.230 nan 0.000 0.433 133 Y N 1.334 121.631 120.300 -0.006 0.000 2.114 133 Y HA -0.333 4.219 4.550 0.004 0.000 0.282 133 Y C 2.600 178.461 175.900 -0.065 0.000 1.165 133 Y CA 1.782 59.910 58.100 0.048 0.000 1.148 133 Y CB -0.469 38.092 38.460 0.168 0.000 0.972 133 Y HN 0.220 nan 8.280 nan 0.000 0.504 134 Q N -0.633 118.922 119.800 -0.410 0.000 2.226 134 Q HA -0.172 4.170 4.340 0.004 0.000 0.204 134 Q C 2.283 178.095 176.000 -0.313 0.000 0.975 134 Q CA 1.626 57.145 55.803 -0.474 0.000 0.866 134 Q CB -0.170 28.283 28.738 -0.476 0.000 0.915 134 Q HN 0.579 nan 8.270 nan 0.000 0.440 135 M N 0.099 119.561 119.600 -0.231 0.000 2.098 135 M HA -0.123 4.360 4.480 0.004 0.000 0.262 135 M C 2.089 178.284 176.300 -0.176 0.000 1.072 135 M CA 1.293 56.488 55.300 -0.176 0.000 1.133 135 M CB -0.168 32.357 32.600 -0.126 0.000 1.344 135 M HN 0.205 nan 8.290 nan 0.000 0.414 136 L N -0.477 120.655 121.223 -0.151 0.000 2.043 136 L HA -0.291 4.051 4.340 0.004 0.000 0.212 136 L C 2.585 179.349 176.870 -0.177 0.000 1.075 136 L CA 1.161 55.931 54.840 -0.117 0.000 0.752 136 L CB -0.764 41.283 42.059 -0.019 0.000 0.891 136 L HN 0.481 nan 8.230 nan 0.000 0.432 137 C N -0.278 118.850 119.300 -0.288 0.000 2.446 137 C HA -0.086 4.376 4.460 0.004 0.000 0.277 137 C C 2.905 177.729 174.990 -0.276 0.000 1.275 137 C CA 0.809 59.671 59.018 -0.261 0.000 1.727 137 C CB -1.540 26.033 27.740 -0.279 0.000 2.010 137 C HN 0.702 nan 8.230 nan 0.000 0.486 138 G N 0.549 109.222 108.800 -0.212 0.000 2.404 138 G HA2 -0.144 3.818 3.960 0.004 0.000 0.215 138 G HA3 -0.144 3.818 3.960 0.004 0.000 0.215 138 G C 1.468 176.260 174.900 -0.181 0.000 1.174 138 G CA 0.750 45.740 45.100 -0.182 0.000 0.780 138 G HN 0.537 nan 8.290 nan 0.000 0.537 139 I N 0.648 121.089 120.570 -0.216 0.000 2.226 139 I HA -0.159 4.014 4.170 0.004 0.000 0.245 139 I C 2.670 178.514 176.117 -0.453 0.000 1.100 139 I CA 1.551 62.658 61.300 -0.321 0.000 1.374 139 I CB -0.185 37.626 38.000 -0.315 0.000 1.057 139 I HN 0.190 nan 8.210 nan 0.000 0.413 140 K N 0.560 120.795 120.400 -0.276 0.000 2.057 140 K HA -0.283 4.040 4.320 0.004 0.000 0.207 140 K C 2.267 178.816 176.600 -0.086 0.000 1.049 140 K CA 1.787 57.985 56.287 -0.149 0.000 0.931 140 K CB -0.224 32.239 32.500 -0.062 0.000 0.714 140 K HN 0.303 nan 8.250 nan 0.000 0.440 141 H N -0.192 118.734 119.070 -0.240 0.000 2.353 141 H HA -0.088 4.471 4.556 0.005 0.000 0.300 141 H C 1.791 177.083 175.328 -0.059 0.000 1.090 141 H CA 1.635 57.562 56.048 -0.202 0.000 1.327 141 H CB 0.003 29.512 29.762 -0.423 0.000 1.383 141 H HN 0.111 nan 8.280 nan 0.000 0.508 142 L N 0.194 121.448 121.223 0.051 0.000 1.989 142 L HA -0.229 4.114 4.340 0.004 0.000 0.211 142 L C 2.276 179.237 176.870 0.151 0.000 1.071 142 L CA 1.913 56.830 54.840 0.128 0.000 0.749 142 L CB -1.153 40.979 42.059 0.121 0.000 0.890 142 L HN 0.457 nan 8.230 nan 0.000 0.431 143 H N -0.692 118.400 119.070 0.036 0.000 2.290 143 H HA -0.090 4.469 4.556 0.005 0.000 0.298 143 H C 2.388 177.707 175.328 -0.014 0.000 1.087 143 H CA 1.500 57.566 56.048 0.029 0.000 1.291 143 H CB -0.917 28.869 29.762 0.039 0.000 1.369 143 H HN 0.464 nan 8.280 nan 0.000 0.492 144 S N -0.169 115.573 115.700 0.069 0.000 2.584 144 S HA 0.060 4.532 4.470 0.004 0.000 0.240 144 S C 1.747 176.297 174.600 -0.084 0.000 0.975 144 S CA 0.622 58.804 58.200 -0.030 0.000 0.949 144 S CB -0.191 62.951 63.200 -0.097 0.000 0.761 144 S HN 0.469 nan 8.310 nan 0.000 0.536 145 A N 0.036 122.817 122.820 -0.065 0.000 2.503 145 A HA 0.684 5.006 4.320 0.004 0.000 0.263 145 A C 1.505 179.086 177.584 -0.005 0.000 1.258 145 A CA 0.123 52.123 52.037 -0.062 0.000 0.936 145 A CB -0.644 18.311 19.000 -0.075 0.000 1.070 145 A HN 1.370 nan 8.150 nan 0.000 0.522 146 G N -0.263 108.553 108.800 0.027 0.000 2.168 146 G HA2 -0.247 3.715 3.960 0.004 0.000 0.263 146 G HA3 -0.247 3.715 3.960 0.004 0.000 0.263 146 G C 0.089 175.028 174.900 0.066 0.000 0.977 146 G CA 0.572 45.695 45.100 0.037 0.000 0.659 146 G HN 0.539 nan 8.290 nan 0.000 0.533 147 I N 1.103 121.738 120.570 0.109 0.000 2.312 147 I HA 0.426 4.599 4.170 0.004 0.000 0.290 147 I C 0.394 176.668 176.117 0.261 0.000 1.008 147 I CA -0.656 60.734 61.300 0.149 0.000 1.226 147 I CB 1.213 39.314 38.000 0.168 0.000 1.371 147 I HN -0.036 nan 8.210 nan 0.000 0.468 148 I N 6.383 127.073 120.570 0.201 0.000 2.412 148 I HA 0.127 4.299 4.170 0.004 0.000 0.279 148 I C 1.501 177.719 176.117 0.168 0.000 1.063 148 I CA -0.415 61.018 61.300 0.222 0.000 1.193 148 I CB 0.400 38.454 38.000 0.090 0.000 1.370 148 I HN 0.702 nan 8.210 nan 0.000 0.479 149 H N 6.567 125.732 119.070 0.157 0.000 2.275 149 H HA -0.279 4.279 4.556 0.004 0.000 0.287 149 H C 1.409 176.739 175.328 0.003 0.000 1.097 149 H CA 2.727 58.823 56.048 0.080 0.000 1.169 149 H CB 0.320 30.121 29.762 0.064 0.000 1.349 149 H HN 0.591 nan 8.280 nan 0.000 0.501 150 R N -1.122 119.486 120.500 0.181 0.000 3.862 150 R HA -0.203 4.139 4.340 0.004 0.000 0.470 150 R C -0.139 176.246 176.300 0.142 0.000 0.879 150 R CA 1.350 57.470 56.100 0.034 0.000 1.508 150 R CB -1.359 28.817 30.300 -0.206 0.000 2.170 150 R HN 0.400 nan 8.270 nan 0.000 0.496 151 D N 0.423 121.040 120.400 0.362 0.000 2.895 151 D HA 0.271 4.913 4.640 0.004 0.000 0.350 151 D C -0.477 176.001 176.300 0.298 0.000 1.389 151 D CA -0.157 54.018 54.000 0.292 0.000 0.812 151 D CB 0.360 41.254 40.800 0.157 0.000 1.164 151 D HN 0.111 nan 8.370 nan 0.000 0.455 152 L N 1.395 122.677 121.223 0.099 0.000 2.397 152 L HA 0.396 4.738 4.340 0.004 0.000 0.271 152 L C 0.690 177.493 176.870 -0.112 0.000 1.148 152 L CA 0.130 54.844 54.840 -0.209 0.000 0.825 152 L CB 0.706 42.612 42.059 -0.256 0.000 1.117 152 L HN 0.103 nan 8.230 nan 0.000 0.456 153 K N 1.426 121.681 120.400 -0.242 0.000 2.680 153 K HA 0.390 4.713 4.320 0.004 0.000 0.295 153 K C -2.841 173.490 176.600 -0.448 0.000 1.052 153 K CA -1.420 54.568 56.287 -0.499 0.000 0.863 153 K CB 1.025 33.257 32.500 -0.446 0.000 1.549 153 K HN -0.057 nan 8.250 nan 0.000 0.391 154 P HA -0.203 nan 4.420 nan 0.000 0.216 154 P C 1.084 178.275 177.300 -0.182 0.000 1.153 154 P CA 1.963 64.883 63.100 -0.300 0.000 0.858 154 P CB 0.030 31.582 31.700 -0.246 0.000 0.789 155 S N -2.598 113.006 115.700 -0.161 0.000 2.603 155 S HA 0.056 4.528 4.470 0.004 0.000 0.220 155 S C 1.642 176.186 174.600 -0.093 0.000 0.967 155 S CA 0.220 58.364 58.200 -0.094 0.000 0.920 155 S CB -0.873 62.293 63.200 -0.057 0.000 0.773 155 S HN 0.064 nan 8.310 nan 0.000 0.529 156 N N 0.934 119.556 118.700 -0.130 0.000 2.368 156 N HA 0.205 4.948 4.740 0.004 0.000 0.178 156 N C -0.311 175.111 175.510 -0.146 0.000 1.076 156 N CA 0.235 53.214 53.050 -0.118 0.000 0.889 156 N CB 0.349 38.755 38.487 -0.136 0.000 1.040 156 N HN 0.351 nan 8.380 nan 0.000 0.463 157 I N 3.010 123.485 120.570 -0.158 0.000 2.315 157 I HA 0.243 4.415 4.170 0.004 0.000 0.291 157 I C 0.331 176.378 176.117 -0.116 0.000 1.006 157 I CA -0.829 60.381 61.300 -0.150 0.000 1.265 157 I CB 0.774 38.681 38.000 -0.155 0.000 1.387 157 I HN -0.275 nan 8.210 nan 0.000 0.475 158 V N 5.676 125.527 119.914 -0.106 0.000 2.630 158 V HA 0.912 5.035 4.120 0.004 0.000 0.305 158 V C 0.013 176.058 176.094 -0.081 0.000 1.046 158 V CA -0.654 61.596 62.300 -0.083 0.000 0.934 158 V CB 1.646 33.425 31.823 -0.074 0.000 1.003 158 V HN 0.604 nan 8.190 nan 0.000 0.451 159 V N 0.289 120.164 119.914 -0.065 0.000 3.158 159 V HA 0.764 4.886 4.120 0.004 0.000 0.311 159 V C -0.600 175.468 176.094 -0.043 0.000 1.181 159 V CA -0.966 61.298 62.300 -0.061 0.000 1.054 159 V CB 2.068 33.857 31.823 -0.057 0.000 1.085 159 V HN 1.029 nan 8.190 nan 0.000 0.446 160 K N 0.011 120.389 120.400 -0.036 0.000 2.400 160 K HA 0.494 4.816 4.320 0.004 0.000 0.246 160 K C 1.051 177.643 176.600 -0.014 0.000 0.995 160 K CA -0.019 56.254 56.287 -0.023 0.000 0.840 160 K CB 2.277 34.765 32.500 -0.020 0.000 1.293 160 K HN 0.945 nan 8.250 nan 0.000 0.445 161 S N -0.090 115.604 115.700 -0.009 0.000 2.500 161 S HA -0.153 4.319 4.470 0.004 0.000 0.239 161 S C 0.860 175.458 174.600 -0.004 0.000 0.989 161 S CA 1.366 59.562 58.200 -0.006 0.000 0.951 161 S CB -0.338 62.859 63.200 -0.005 0.000 0.759 161 S HN 0.710 nan 8.310 nan 0.000 0.523 162 D N -0.238 120.161 120.400 -0.003 0.000 2.336 162 D HA 0.122 4.765 4.640 0.004 0.000 0.228 162 D C 0.700 177.008 176.300 0.015 0.000 1.120 162 D CA -0.271 53.729 54.000 -0.000 0.000 0.839 162 D CB -0.880 39.918 40.800 -0.002 0.000 0.932 162 D HN 0.371 nan 8.370 nan 0.000 0.509 163 C N 0.746 120.056 119.300 0.017 0.000 4.417 163 C HA -0.174 4.288 4.460 0.004 0.000 0.284 163 C C 0.683 175.705 174.990 0.054 0.000 1.379 163 C CA 1.041 60.086 59.018 0.045 0.000 1.918 163 C CB -2.900 24.886 27.740 0.077 0.000 1.280 163 C HN 0.689 nan 8.230 nan 0.000 0.783 164 T N -0.676 113.880 114.554 0.004 0.000 2.922 164 T HA 0.646 4.998 4.350 0.004 0.000 0.285 164 T C -0.494 174.145 174.700 -0.102 0.000 1.005 164 T CA -0.370 61.701 62.100 -0.048 0.000 1.061 164 T CB 2.246 71.094 68.868 -0.032 0.000 1.007 164 T HN 1.069 nan 8.240 nan 0.000 0.502 165 L N 0.452 121.580 121.223 -0.159 0.000 2.409 165 L HA 0.799 5.141 4.340 0.004 0.000 0.262 165 L C -1.249 175.536 176.870 -0.142 0.000 0.992 165 L CA -0.877 53.872 54.840 -0.152 0.000 0.817 165 L CB 2.037 43.982 42.059 -0.190 0.000 1.350 165 L HN 0.800 nan 8.230 nan 0.000 0.411 166 K N 4.111 124.437 120.400 -0.123 0.000 2.512 166 K HA 0.552 4.875 4.320 0.004 0.000 0.263 166 K C -1.490 175.032 176.600 -0.129 0.000 0.966 166 K CA -0.882 55.337 56.287 -0.114 0.000 0.851 166 K CB 2.396 34.838 32.500 -0.096 0.000 1.395 166 K HN 0.399 nan 8.250 nan 0.000 0.440 167 I N 3.342 123.830 120.570 -0.138 0.000 2.342 167 I HA 0.066 4.239 4.170 0.004 0.000 0.291 167 I C 1.449 177.458 176.117 -0.181 0.000 1.010 167 I CA 0.009 61.208 61.300 -0.170 0.000 1.308 167 I CB 1.050 38.945 38.000 -0.174 0.000 1.400 167 I HN 0.700 nan 8.210 nan 0.000 0.488 168 L N 4.846 125.973 121.223 -0.159 0.000 2.023 168 L HA -0.126 4.216 4.340 0.004 0.000 0.205 168 L C 0.438 177.177 176.870 -0.219 0.000 1.073 168 L CA 1.571 56.321 54.840 -0.150 0.000 0.745 168 L CB 0.221 42.221 42.059 -0.097 0.000 0.900 168 L HN 0.803 nan 8.230 nan 0.000 0.435 169 D N -3.559 116.733 120.400 -0.180 0.000 2.566 169 D HA 0.167 4.809 4.640 0.004 0.000 0.254 169 D C -0.230 175.897 176.300 -0.288 0.000 1.090 169 D CA -0.625 53.201 54.000 -0.290 0.000 1.034 169 D CB 0.232 40.980 40.800 -0.088 0.000 1.434 169 D HN -0.084 nan 8.370 nan 0.000 0.509 170 F N 0.360 120.316 119.950 0.010 0.000 2.693 170 F HA 0.413 4.943 4.527 0.004 0.000 0.303 170 F C 2.003 177.568 175.800 -0.393 0.000 1.143 170 F CA 0.201 58.167 58.000 -0.057 0.000 1.389 170 F CB -0.161 38.823 39.000 -0.027 0.000 1.060 170 F HN 0.719 nan 8.300 nan 0.000 0.535 171 G N 1.558 110.004 108.800 -0.591 0.000 2.665 171 G HA2 -0.332 3.630 3.960 0.004 0.000 0.326 171 G HA3 -0.332 3.630 3.960 0.004 0.000 0.326 171 G C 0.166 174.902 174.900 -0.273 0.000 1.231 171 G CA 0.644 45.283 45.100 -0.768 0.000 0.992 171 G HN 0.372 nan 8.290 nan 0.000 0.549 191 Y N 1.342 121.835 120.300 0.322 0.000 2.529 191 Y HA 0.221 4.773 4.550 0.004 0.000 0.290 191 Y C 1.123 177.247 175.900 0.373 0.000 1.177 191 Y CA -0.310 57.985 58.100 0.324 0.000 1.305 191 Y CB 0.066 38.642 38.460 0.192 0.000 1.047 191 Y HN -0.248 nan 8.280 nan 0.000 0.522 192 R N 1.130 121.869 120.500 0.398 0.000 2.582 192 R HA 0.460 4.803 4.340 0.004 0.000 0.271 192 R C 0.237 176.666 176.300 0.215 0.000 1.078 192 R CA -0.167 56.101 56.100 0.280 0.000 1.127 192 R CB 0.517 30.912 30.300 0.158 0.000 1.038 192 R HN 0.155 nan 8.270 nan 0.000 0.500 193 A N 3.421 126.258 122.820 0.028 0.000 2.302 193 A HA 0.391 4.713 4.320 0.004 0.000 0.285 193 A C -1.533 175.828 177.584 -0.372 0.000 1.105 193 A CA -1.450 50.306 52.037 -0.468 0.000 0.816 193 A CB 0.288 19.195 19.000 -0.155 0.000 1.067 193 A HN 0.389 nan 8.150 nan 0.000 0.489 194 P HA -0.211 nan 4.420 nan 0.000 0.216 194 P C 0.793 178.065 177.300 -0.048 0.000 1.157 194 P CA 1.898 64.891 63.100 -0.178 0.000 0.880 194 P CB 0.091 31.715 31.700 -0.127 0.000 0.791 195 E N -0.916 119.271 120.200 -0.020 0.000 2.171 195 E HA -0.145 4.208 4.350 0.004 0.000 0.197 195 E C 1.858 178.489 176.600 0.052 0.000 0.997 195 E CA 1.158 57.594 56.400 0.061 0.000 0.810 195 E CB -0.995 28.784 29.700 0.131 0.000 0.738 195 E HN 0.136 nan 8.360 nan 0.000 0.467 196 V N 0.494 120.420 119.914 0.020 0.000 2.446 196 V HA -0.116 4.007 4.120 0.004 0.000 0.244 196 V C 2.084 178.182 176.094 0.006 0.000 1.039 196 V CA 1.086 63.399 62.300 0.021 0.000 1.045 196 V CB -0.346 31.477 31.823 0.001 0.000 0.681 196 V HN 0.230 nan 8.190 nan 0.000 0.459 197 I N -0.061 120.513 120.570 0.007 0.000 2.264 197 I HA -0.169 4.003 4.170 0.004 0.000 0.248 197 I C 0.822 176.935 176.117 -0.007 0.000 1.111 197 I CA 1.037 62.356 61.300 0.031 0.000 1.382 197 I CB -0.283 37.766 38.000 0.082 0.000 1.060 197 I HN 0.202 nan 8.210 nan 0.000 0.418 198 L N -0.161 121.030 121.223 -0.054 0.000 2.387 198 L HA 0.378 4.721 4.340 0.004 0.000 0.266 198 L C 1.193 178.021 176.870 -0.070 0.000 1.059 198 L CA -0.012 54.763 54.840 -0.109 0.000 0.801 198 L CB 0.581 42.519 42.059 -0.203 0.000 1.223 198 L HN -0.088 nan 8.230 nan 0.000 0.456 199 G N 1.349 110.099 108.800 -0.085 0.000 3.471 199 G HA2 0.298 4.260 3.960 0.004 0.000 0.254 199 G HA3 0.298 4.260 3.960 0.004 0.000 0.254 199 G C 0.144 175.013 174.900 -0.050 0.000 1.199 199 G CA -0.186 44.880 45.100 -0.057 0.000 1.683 199 G HN 0.388 nan 8.290 nan 0.000 0.625 200 M N 0.134 119.715 119.600 -0.031 0.000 2.613 200 M HA 0.508 4.991 4.480 0.004 0.000 0.301 200 M C 0.903 177.213 176.300 0.016 0.000 1.205 200 M CA -0.773 54.511 55.300 -0.027 0.000 0.950 200 M CB 1.679 34.260 32.600 -0.032 0.000 1.585 200 M HN 0.156 nan 8.290 nan 0.000 0.490 201 G N 0.336 109.120 108.800 -0.027 0.000 2.503 201 G HA2 0.470 4.433 3.960 0.004 0.000 0.257 201 G HA3 0.470 4.433 3.960 0.004 0.000 0.257 201 G C -1.405 173.478 174.900 -0.027 0.000 1.214 201 G CA -0.231 44.809 45.100 -0.099 0.000 0.839 201 G HN 0.712 nan 8.290 nan 0.000 0.559 202 Y N -0.962 119.345 120.300 0.012 0.000 2.665 202 Y HA 0.839 5.392 4.550 0.006 0.000 0.336 202 Y C -0.193 175.715 175.900 0.014 0.000 1.085 202 Y CA -1.584 56.531 58.100 0.024 0.000 1.096 202 Y CB 1.478 39.956 38.460 0.029 0.000 1.301 202 Y HN 0.365 nan 8.280 nan 0.000 0.493 203 K N -0.210 120.356 120.400 0.277 0.000 2.126 203 K HA 0.246 4.568 4.320 0.004 0.000 0.245 203 K C 0.802 177.508 176.600 0.176 0.000 1.068 203 K CA -0.520 55.860 56.287 0.155 0.000 0.877 203 K CB 0.654 33.201 32.500 0.078 0.000 1.406 203 K HN 0.843 nan 8.250 nan 0.000 0.490 204 E N 1.153 121.353 120.200 -0.001 0.000 2.204 204 E HA -0.155 4.198 4.350 0.004 0.000 0.194 204 E C 0.931 177.538 176.600 0.011 0.000 0.989 204 E CA 1.001 57.261 56.400 -0.234 0.000 0.824 204 E CB -0.354 29.044 29.700 -0.503 0.000 0.756 204 E HN 0.545 nan 8.360 nan 0.000 0.477 205 N N 1.892 120.658 118.700 0.111 0.000 2.575 205 N HA -0.078 4.665 4.740 0.004 0.000 0.192 205 N C 1.499 177.140 175.510 0.218 0.000 1.200 205 N CA 0.293 53.453 53.050 0.182 0.000 0.897 205 N CB -0.082 38.499 38.487 0.158 0.000 0.990 205 N HN 0.062 nan 8.380 nan 0.000 0.449 206 V N 0.770 120.804 119.914 0.200 0.000 2.427 206 V HA -0.173 3.949 4.120 0.004 0.000 0.248 206 V C 1.052 177.291 176.094 0.242 0.000 1.051 206 V CA 1.907 64.324 62.300 0.195 0.000 1.048 206 V CB -0.351 31.530 31.823 0.097 0.000 0.666 206 V HN 0.182 nan 8.190 nan 0.000 0.456 207 D N -0.283 120.266 120.400 0.249 0.000 2.347 207 D HA -0.002 4.641 4.640 0.004 0.000 0.215 207 D C 1.960 178.391 176.300 0.217 0.000 0.976 207 D CA 0.544 54.687 54.000 0.239 0.000 0.884 207 D CB 0.118 41.068 40.800 0.249 0.000 0.915 207 D HN 0.385 nan 8.370 nan 0.000 0.526 208 I N 0.267 120.981 120.570 0.241 0.000 2.546 208 I HA -0.162 4.010 4.170 0.004 0.000 0.255 208 I C 2.218 178.459 176.117 0.206 0.000 1.163 208 I CA 0.501 61.914 61.300 0.188 0.000 1.457 208 I CB -0.543 37.566 38.000 0.180 0.000 1.092 208 I HN 0.256 nan 8.210 nan 0.000 0.434 209 W N 1.987 123.368 121.300 0.136 0.000 2.355 209 W HA -0.228 4.434 4.660 0.004 0.000 0.309 209 W C 2.459 179.090 176.519 0.188 0.000 1.206 209 W CA 1.728 59.172 57.345 0.165 0.000 1.284 209 W CB -0.223 29.337 29.460 0.168 0.000 1.145 209 W HN 0.075 nan 8.180 nan 0.000 0.502 210 S N 0.869 116.768 115.700 0.332 0.000 2.370 210 S HA -0.201 4.272 4.470 0.004 0.000 0.226 210 S C 1.839 176.500 174.600 0.103 0.000 1.033 210 S CA 1.752 60.103 58.200 0.251 0.000 1.011 210 S CB -0.863 62.469 63.200 0.220 0.000 0.852 210 S HN 0.135 nan 8.310 nan 0.000 0.457 211 V N 1.808 121.759 119.914 0.061 0.000 2.343 211 V HA -0.149 3.974 4.120 0.004 0.000 0.247 211 V C 2.661 178.746 176.094 -0.016 0.000 1.051 211 V CA 1.924 64.233 62.300 0.015 0.000 1.036 211 V CB -1.551 30.283 31.823 0.018 0.000 0.654 211 V HN 0.597 nan 8.190 nan 0.000 0.451 212 G N -1.282 107.481 108.800 -0.063 0.000 2.442 212 G HA2 -0.277 3.686 3.960 0.004 0.000 0.219 212 G HA3 -0.277 3.686 3.960 0.004 0.000 0.219 212 G C 1.714 176.526 174.900 -0.146 0.000 1.141 212 G CA 1.387 46.402 45.100 -0.141 0.000 0.763 212 G HN 0.541 nan 8.290 nan 0.000 0.554 213 C N 0.306 119.524 119.300 -0.136 0.000 2.476 213 C HA 0.112 4.575 4.460 0.004 0.000 0.278 213 C C 2.853 177.902 174.990 0.098 0.000 1.274 213 C CA 0.456 59.460 59.018 -0.024 0.000 1.713 213 C CB -0.935 26.900 27.740 0.158 0.000 2.039 213 C HN 0.473 nan 8.230 nan 0.000 0.484 214 I N 0.879 121.526 120.570 0.127 0.000 2.226 214 I HA -0.284 3.889 4.170 0.004 0.000 0.245 214 I C 2.646 178.787 176.117 0.040 0.000 1.100 214 I CA 1.803 63.155 61.300 0.087 0.000 1.374 214 I CB -0.589 37.406 38.000 -0.008 0.000 1.057 214 I HN 0.414 nan 8.210 nan 0.000 0.413 215 M N 1.268 120.874 119.600 0.009 0.000 2.086 215 M HA -0.138 4.344 4.480 0.004 0.000 0.261 215 M C 2.231 178.511 176.300 -0.033 0.000 1.067 215 M CA 2.442 57.743 55.300 0.000 0.000 1.116 215 M CB -0.587 32.001 32.600 -0.019 0.000 1.348 215 M HN 0.209 nan 8.290 nan 0.000 0.407 216 G N -0.235 108.522 108.800 -0.072 0.000 2.422 216 G HA2 -0.271 3.691 3.960 0.004 0.000 0.218 216 G HA3 -0.271 3.691 3.960 0.004 0.000 0.218 216 G C 1.357 176.292 174.900 0.060 0.000 1.146 216 G CA 1.088 46.150 45.100 -0.063 0.000 0.769 216 G HN 0.710 nan 8.290 nan 0.000 0.547 217 E N -0.285 119.940 120.200 0.041 0.000 2.204 217 E HA -0.044 4.308 4.350 0.004 0.000 0.194 217 E C 2.456 179.080 176.600 0.040 0.000 0.989 217 E CA 0.407 56.834 56.400 0.044 0.000 0.824 217 E CB -0.148 29.611 29.700 0.099 0.000 0.756 217 E HN 0.491 nan 8.360 nan 0.000 0.477 218 M N 0.069 119.693 119.600 0.040 0.000 2.132 218 M HA -0.115 4.368 4.480 0.004 0.000 0.263 218 M C 2.160 178.476 176.300 0.026 0.000 1.065 218 M CA 1.277 56.599 55.300 0.036 0.000 1.122 218 M CB -0.107 32.524 32.600 0.052 0.000 1.365 218 M HN 0.172 nan 8.290 nan 0.000 0.411 219 I N -0.486 120.098 120.570 0.024 0.000 2.353 219 I HA -0.216 3.957 4.170 0.004 0.000 0.248 219 I C 2.487 178.583 176.117 -0.035 0.000 1.119 219 I CA 0.809 62.096 61.300 -0.022 0.000 1.417 219 I CB -0.372 37.600 38.000 -0.047 0.000 1.078 219 I HN 0.191 nan 8.210 nan 0.000 0.421 220 K N 0.721 121.138 120.400 0.028 0.000 1.975 220 K HA 0.023 4.345 4.320 0.004 0.000 0.210 220 K C 1.584 178.159 176.600 -0.042 0.000 1.041 220 K CA 1.672 57.950 56.287 -0.015 0.000 0.942 220 K CB -0.553 31.934 32.500 -0.022 0.000 0.729 220 K HN 0.430 nan 8.250 nan 0.000 0.439 221 G N -0.388 108.397 108.800 -0.025 0.000 2.227 221 G HA2 -0.085 3.877 3.960 0.004 0.000 0.168 221 G HA3 -0.085 3.877 3.960 0.004 0.000 0.168 221 G C 0.229 175.115 174.900 -0.022 0.000 1.006 221 G CA -0.024 45.062 45.100 -0.023 0.000 0.684 221 G HN 0.667 nan 8.290 nan 0.000 0.489 222 G N -0.790 107.988 108.800 -0.036 0.000 2.704 222 G HA2 0.666 4.628 3.960 0.004 0.000 0.293 222 G HA3 0.666 4.628 3.960 0.004 0.000 0.293 222 G C -0.269 174.588 174.900 -0.071 0.000 1.421 222 G CA 0.077 45.149 45.100 -0.046 0.000 0.870 222 G HN 1.044 nan 8.290 nan 0.000 0.492 223 V N 2.194 122.063 119.914 -0.076 0.000 2.681 223 V HA -0.068 4.054 4.120 0.004 0.000 0.306 223 V C 1.931 177.862 176.094 -0.272 0.000 1.077 223 V CA 0.271 62.482 62.300 -0.148 0.000 1.224 223 V CB 0.405 32.093 31.823 -0.226 0.000 0.879 223 V HN 0.710 nan 8.190 nan 0.000 0.494 224 L N 3.686 124.689 121.223 -0.367 0.000 1.970 224 L HA -0.067 4.276 4.340 0.004 0.000 0.212 224 L C 0.613 177.018 176.870 -0.774 0.000 1.071 224 L CA 1.873 56.313 54.840 -0.666 0.000 0.751 224 L CB -0.122 41.345 42.059 -0.986 0.000 0.889 224 L HN 0.563 nan 8.230 nan 0.000 0.432 225 F N 0.246 120.115 119.950 -0.136 0.000 2.443 225 F HA 0.339 4.868 4.527 0.004 0.000 0.369 225 F C -2.186 173.465 175.800 -0.247 0.000 1.090 225 F CA -3.257 54.668 58.000 -0.126 0.000 1.129 225 F CB 0.186 39.191 39.000 0.009 0.000 1.367 225 F HN -0.123 nan 8.300 nan 0.000 0.465 226 P HA 0.300 nan 4.420 nan 0.000 0.287 226 P C -0.078 177.088 177.300 -0.224 0.000 1.307 226 P CA -0.002 62.800 63.100 -0.496 0.000 0.777 226 P CB 1.669 33.127 31.700 -0.403 0.000 0.883 227 G N 1.665 110.385 108.800 -0.133 0.000 2.544 227 G HA2 0.374 4.337 3.960 0.004 0.000 0.313 227 G HA3 0.374 4.337 3.960 0.004 0.000 0.313 227 G C 0.991 175.992 174.900 0.168 0.000 1.316 227 G CA -0.436 44.715 45.100 0.085 0.000 0.944 227 G HN 0.436 nan 8.290 nan 0.000 0.489 228 T N -1.363 113.253 114.554 0.104 0.000 3.035 228 T HA 0.065 4.418 4.350 0.004 0.000 0.268 228 T C 0.452 175.232 174.700 0.133 0.000 1.109 228 T CA 1.123 63.291 62.100 0.114 0.000 1.119 228 T CB 0.118 69.026 68.868 0.068 0.000 0.900 228 T HN 0.477 nan 8.240 nan 0.000 0.503 229 D N -0.340 120.144 120.400 0.139 0.000 2.720 229 D HA 0.024 4.666 4.640 0.004 0.000 0.239 229 D C 0.744 177.134 176.300 0.150 0.000 1.218 229 D CA -0.325 53.767 54.000 0.153 0.000 0.748 229 D CB 0.822 41.692 40.800 0.115 0.000 1.387 229 D HN 0.200 nan 8.370 nan 0.000 0.438 230 H N 2.008 121.117 119.070 0.064 0.000 2.472 230 H HA -0.147 4.411 4.556 0.004 0.000 0.296 230 H C 1.430 176.796 175.328 0.063 0.000 1.120 230 H CA 1.451 57.534 56.048 0.058 0.000 1.250 230 H CB -0.049 29.718 29.762 0.008 0.000 1.366 230 H HN 0.402 nan 8.280 nan 0.000 0.524 231 I N 0.590 120.882 120.570 -0.464 0.000 2.339 231 I HA -0.148 4.024 4.170 0.004 0.000 0.245 231 I C 2.469 178.579 176.117 -0.012 0.000 1.096 231 I CA 1.280 62.361 61.300 -0.366 0.000 1.408 231 I CB -0.240 37.468 38.000 -0.487 0.000 1.092 231 I HN 0.172 nan 8.210 nan 0.000 0.423 232 D N 0.742 121.147 120.400 0.008 0.000 2.097 232 D HA -0.284 4.359 4.640 0.004 0.000 0.195 232 D C 2.094 178.433 176.300 0.064 0.000 0.989 232 D CA 1.525 55.557 54.000 0.054 0.000 0.827 232 D CB 0.023 40.852 40.800 0.048 0.000 0.966 232 D HN 0.172 nan 8.370 nan 0.000 0.456 233 Q N -0.145 119.717 119.800 0.104 0.000 2.062 233 Q HA -0.206 4.137 4.340 0.004 0.000 0.209 233 Q C 2.130 178.198 176.000 0.113 0.000 0.996 233 Q CA 2.143 58.030 55.803 0.141 0.000 0.859 233 Q CB -0.853 28.013 28.738 0.214 0.000 0.920 233 Q HN 0.668 nan 8.270 nan 0.000 0.415 234 W N 0.564 121.836 121.300 -0.047 0.000 2.338 234 W HA -0.231 4.431 4.660 0.004 0.000 0.304 234 W C 1.222 177.692 176.519 -0.081 0.000 1.212 234 W CA 1.749 59.050 57.345 -0.075 0.000 1.264 234 W CB -0.401 29.008 29.460 -0.086 0.000 1.142 234 W HN 0.300 nan 8.180 nan 0.000 0.512 235 N N 0.800 119.405 118.700 -0.158 0.000 2.142 235 N HA -0.168 4.575 4.740 0.004 0.000 0.186 235 N C 1.581 176.859 175.510 -0.386 0.000 1.023 235 N CA 2.020 54.878 53.050 -0.320 0.000 0.852 235 N CB -0.394 38.050 38.487 -0.071 0.000 0.998 235 N HN -0.106 nan 8.380 nan 0.000 0.424 236 K N 0.151 120.424 120.400 -0.211 0.000 2.044 236 K HA -0.065 4.257 4.320 0.004 0.000 0.210 236 K C 1.833 178.285 176.600 -0.247 0.000 1.049 236 K CA 0.827 57.026 56.287 -0.147 0.000 0.927 236 K CB -0.745 31.761 32.500 0.009 0.000 0.713 236 K HN -0.002 nan 8.250 nan 0.000 0.443 237 V N 1.261 120.907 119.914 -0.446 0.000 2.255 237 V HA -0.275 3.848 4.120 0.004 0.000 0.247 237 V C 2.190 177.941 176.094 -0.572 0.000 1.051 237 V CA 1.584 63.419 62.300 -0.775 0.000 1.018 237 V CB -0.570 30.784 31.823 -0.781 0.000 0.641 237 V HN 0.189 nan 8.190 nan 0.000 0.445 238 I N 0.192 120.330 120.570 -0.720 0.000 2.099 238 I HA -0.254 3.918 4.170 0.004 0.000 0.239 238 I C 2.704 178.548 176.117 -0.454 0.000 1.066 238 I CA 1.986 62.903 61.300 -0.639 0.000 1.324 238 I CB -1.350 36.148 38.000 -0.836 0.000 1.037 238 I HN 0.508 nan 8.210 nan 0.000 0.401 239 E N 0.560 120.364 120.200 -0.660 0.000 2.147 239 E HA -0.320 4.032 4.350 0.004 0.000 0.199 239 E C 2.119 178.663 176.600 -0.094 0.000 1.005 239 E CA 2.046 58.114 56.400 -0.552 0.000 0.810 239 E CB 0.084 29.436 29.700 -0.580 0.000 0.736 239 E HN 0.485 nan 8.360 nan 0.000 0.460 240 Q N -0.000 119.757 119.800 -0.072 0.000 2.008 240 Q HA 0.028 4.370 4.340 0.004 0.000 0.196 240 Q C 2.276 178.332 176.000 0.093 0.000 0.973 240 Q CA 1.217 57.086 55.803 0.110 0.000 0.826 240 Q CB -0.002 28.824 28.738 0.146 0.000 0.894 240 Q HN 0.313 nan 8.270 nan 0.000 0.439 241 L N -0.903 120.313 121.223 -0.011 0.000 2.418 241 L HA 0.283 4.626 4.340 0.004 0.000 0.218 241 L C 0.691 177.565 176.870 0.006 0.000 1.125 241 L CA 0.231 55.085 54.840 0.023 0.000 0.835 241 L CB -0.179 41.922 42.059 0.070 0.000 0.953 241 L HN 0.382 nan 8.230 nan 0.000 0.454 242 G N -0.168 108.603 108.800 -0.047 0.000 2.650 242 G HA2 -0.165 3.798 3.960 0.004 0.000 0.686 242 G HA3 -0.165 3.798 3.960 0.004 0.000 0.686 242 G C -0.368 174.514 174.900 -0.028 0.000 1.205 242 G CA -0.888 44.197 45.100 -0.024 0.000 0.781 242 G HN -0.111 nan 8.290 nan 0.000 0.648 243 T N 4.341 118.911 114.554 0.027 0.000 2.916 243 T HA 0.499 4.851 4.350 0.004 0.000 0.303 243 T C -0.885 173.852 174.700 0.062 0.000 1.025 243 T CA 0.272 62.403 62.100 0.052 0.000 1.142 243 T CB 1.011 69.950 68.868 0.118 0.000 0.947 243 T HN 0.702 nan 8.240 nan 0.000 0.544 244 P HA 0.174 nan 4.420 nan 0.000 0.272 244 P C 0.157 177.547 177.300 0.150 0.000 1.240 244 P CA -0.618 62.530 63.100 0.080 0.000 0.791 244 P CB 0.269 32.005 31.700 0.060 0.000 0.978 245 C N -0.615 118.763 119.300 0.129 0.000 2.689 245 C HA 0.201 4.664 4.460 0.004 0.000 0.409 245 C C -1.052 174.047 174.990 0.181 0.000 1.293 245 C CA -1.292 57.805 59.018 0.131 0.000 2.136 245 C CB -0.826 26.975 27.740 0.102 0.000 2.719 245 C HN 0.405 nan 8.230 nan 0.000 0.644 246 P HA -0.159 nan 4.420 nan 0.000 0.218 246 P C 1.519 178.886 177.300 0.111 0.000 1.146 246 P CA 1.724 64.892 63.100 0.113 0.000 0.813 246 P CB -0.077 31.667 31.700 0.074 0.000 0.778 247 E N -1.249 119.025 120.200 0.124 0.000 2.150 247 E HA -0.192 4.161 4.350 0.004 0.000 0.193 247 E C 1.897 178.584 176.600 0.145 0.000 0.985 247 E CA 0.989 57.456 56.400 0.111 0.000 0.814 247 E CB -1.178 28.586 29.700 0.106 0.000 0.752 247 E HN 0.319 nan 8.360 nan 0.000 0.466 248 F N 2.006 121.986 119.950 0.049 0.000 2.187 248 F HA -0.036 4.493 4.527 0.003 0.000 0.295 248 F C 2.278 178.110 175.800 0.053 0.000 1.091 248 F CA 0.969 59.002 58.000 0.055 0.000 1.308 248 F CB -0.091 38.956 39.000 0.078 0.000 1.030 248 F HN -0.193 nan 8.300 nan 0.000 0.487 249 M N 0.583 120.222 119.600 0.064 0.000 2.144 249 M HA -0.240 4.242 4.480 0.004 0.000 0.260 249 M C 1.995 178.228 176.300 -0.112 0.000 1.067 249 M CA 1.662 56.943 55.300 -0.032 0.000 1.095 249 M CB -1.382 31.273 32.600 0.092 0.000 1.365 249 M HN 0.170 nan 8.290 nan 0.000 0.406 250 K N 0.143 120.506 120.400 -0.063 0.000 2.147 250 K HA -0.108 4.215 4.320 0.004 0.000 0.205 250 K C 1.710 178.241 176.600 -0.116 0.000 1.049 250 K CA 0.813 57.062 56.287 -0.063 0.000 0.936 250 K CB -0.046 32.441 32.500 -0.022 0.000 0.722 250 K HN 0.195 nan 8.250 nan 0.000 0.446 251 K N 0.777 121.069 120.400 -0.180 0.000 2.555 251 K HA 0.042 4.365 4.320 0.004 0.000 0.193 251 K C 0.523 176.945 176.600 -0.295 0.000 1.032 251 K CA 0.445 56.604 56.287 -0.213 0.000 1.004 251 K CB -0.207 32.163 32.500 -0.216 0.000 0.804 251 K HN 0.177 nan 8.250 nan 0.000 0.496 252 L N 1.917 122.949 121.223 -0.318 0.000 2.357 252 L HA 0.115 4.457 4.340 0.004 0.000 0.273 252 L C 0.900 177.660 176.870 -0.183 0.000 1.080 252 L CA -0.565 54.094 54.840 -0.301 0.000 0.803 252 L CB 0.846 42.719 42.059 -0.310 0.000 1.174 252 L HN 0.026 nan 8.230 nan 0.000 0.443 253 Q N 3.598 123.296 119.800 -0.170 0.000 2.369 253 Q HA -0.028 4.314 4.340 0.004 0.000 0.295 253 Q C -1.447 174.497 176.000 -0.093 0.000 1.075 253 Q CA -0.969 54.762 55.803 -0.119 0.000 0.941 253 Q CB 0.510 29.178 28.738 -0.116 0.000 1.260 253 Q HN 0.415 nan 8.270 nan 0.000 0.417 254 P HA -0.246 nan 4.420 nan 0.000 0.214 254 P C 1.359 178.642 177.300 -0.029 0.000 1.163 254 P CA 1.937 65.013 63.100 -0.041 0.000 0.889 254 P CB -0.056 31.625 31.700 -0.033 0.000 0.790 255 T N -0.756 113.779 114.554 -0.031 0.000 2.652 255 T HA -0.136 4.217 4.350 0.004 0.000 0.267 255 T C 1.924 176.623 174.700 -0.003 0.000 1.039 255 T CA 1.802 63.894 62.100 -0.013 0.000 1.153 255 T CB -1.029 67.826 68.868 -0.022 0.000 0.863 255 T HN -0.107 nan 8.240 nan 0.000 0.428 256 V N 1.556 121.435 119.914 -0.057 0.000 2.626 256 V HA 0.017 4.140 4.120 0.004 0.000 0.252 256 V C 2.700 178.790 176.094 -0.008 0.000 1.067 256 V CA 1.980 64.227 62.300 -0.088 0.000 1.081 256 V CB -0.751 30.927 31.823 -0.240 0.000 0.686 256 V HN 0.457 nan 8.190 nan 0.000 0.468 257 R N -0.432 120.055 120.500 -0.023 0.000 2.092 257 R HA -0.120 4.222 4.340 0.004 0.000 0.231 257 R C 2.208 178.549 176.300 0.068 0.000 1.119 257 R CA 2.078 58.185 56.100 0.013 0.000 0.970 257 R CB -0.749 29.537 30.300 -0.024 0.000 0.864 257 R HN 0.571 nan 8.270 nan 0.000 0.440 258 T N 0.388 114.978 114.554 0.061 0.000 2.708 258 T HA -0.196 4.157 4.350 0.004 0.000 0.266 258 T C 1.439 176.197 174.700 0.098 0.000 1.037 258 T CA 1.629 63.768 62.100 0.064 0.000 1.146 258 T CB -0.481 68.417 68.868 0.051 0.000 0.865 258 T HN 0.388 nan 8.240 nan 0.000 0.435 259 Y N 1.834 122.147 120.300 0.021 0.000 2.081 259 Y HA -0.222 4.331 4.550 0.004 0.000 0.280 259 Y C 2.277 178.247 175.900 0.116 0.000 1.163 259 Y CA 1.255 59.386 58.100 0.051 0.000 1.135 259 Y CB -0.554 37.920 38.460 0.023 0.000 0.970 259 Y HN -0.012 nan 8.280 nan 0.000 0.498 260 V N 0.588 120.699 119.914 0.329 0.000 2.427 260 V HA -0.265 3.857 4.120 0.004 0.000 0.248 260 V C 1.878 178.061 176.094 0.147 0.000 1.051 260 V CA 2.209 64.709 62.300 0.334 0.000 1.048 260 V CB -0.633 31.487 31.823 0.495 0.000 0.666 260 V HN 0.409 nan 8.190 nan 0.000 0.456 261 E N 0.232 120.492 120.200 0.100 0.000 2.516 261 E HA -0.149 4.203 4.350 0.004 0.000 0.199 261 E C 1.409 178.007 176.600 -0.004 0.000 1.069 261 E CA 0.578 57.008 56.400 0.050 0.000 0.876 261 E CB -0.168 29.559 29.700 0.045 0.000 0.843 261 E HN 0.610 nan 8.360 nan 0.000 0.530 262 N N 0.538 119.209 118.700 -0.047 0.000 2.230 262 N HA 0.011 4.754 4.740 0.004 0.000 0.202 262 N C -0.357 175.083 175.510 -0.116 0.000 1.119 262 N CA -0.064 52.934 53.050 -0.088 0.000 0.851 262 N CB 0.438 38.856 38.487 -0.115 0.000 0.990 262 N HN -0.073 nan 8.380 nan 0.000 0.497 263 R N 0.078 120.520 120.500 -0.096 0.000 2.758 263 R HA 0.487 4.829 4.340 0.004 0.000 0.265 263 R C -2.314 173.879 176.300 -0.179 0.000 1.016 263 R CA -1.714 54.331 56.100 -0.092 0.000 1.040 263 R CB 0.042 30.373 30.300 0.052 0.000 1.152 263 R HN 0.080 nan 8.270 nan 0.000 0.503 264 P HA 0.003 nan 4.420 nan 0.000 0.270 264 P C -0.799 176.129 177.300 -0.620 0.000 1.223 264 P CA -0.223 62.611 63.100 -0.445 0.000 0.785 264 P CB 0.486 31.904 31.700 -0.471 0.000 0.923 265 K N 2.032 122.199 120.400 -0.389 0.000 2.382 265 K HA 0.077 4.400 4.320 0.004 0.000 0.286 265 K C -0.714 175.683 176.600 -0.339 0.000 1.062 265 K CA 0.436 56.559 56.287 -0.274 0.000 1.000 265 K CB -0.638 31.771 32.500 -0.151 0.000 0.954 265 K HN 0.390 nan 8.250 nan 0.000 0.470 266 Y N 0.814 121.073 120.300 -0.068 0.000 2.434 266 Y HA 0.214 4.766 4.550 0.004 0.000 0.341 266 Y C 1.051 176.880 175.900 -0.118 0.000 0.965 266 Y CA -0.586 57.453 58.100 -0.100 0.000 1.205 266 Y CB 1.410 39.808 38.460 -0.103 0.000 1.121 266 Y HN 0.613 nan 8.280 nan 0.000 0.507 267 A N 2.776 125.580 122.820 -0.026 0.000 2.275 267 A HA 0.467 4.789 4.320 0.004 0.000 0.212 267 A C 1.517 179.015 177.584 -0.143 0.000 1.201 267 A CA 0.550 52.536 52.037 -0.085 0.000 0.843 267 A CB -0.821 18.108 19.000 -0.118 0.000 0.873 267 A HN 1.098 nan 8.150 nan 0.000 0.492 268 G N -1.488 107.186 108.800 -0.210 0.000 2.697 268 G HA2 -0.163 3.799 3.960 0.004 0.000 0.240 268 G HA3 -0.163 3.799 3.960 0.004 0.000 0.240 268 G C -0.416 174.178 174.900 -0.509 0.000 1.346 268 G CA 0.197 45.166 45.100 -0.219 0.000 0.887 268 G HN 0.648 nan 8.290 nan 0.000 0.569 269 Y N -0.357 119.903 120.300 -0.066 0.000 2.634 269 Y HA 0.696 5.249 4.550 0.004 0.000 0.340 269 Y C 0.890 176.757 175.900 -0.056 0.000 1.058 269 Y CA -0.291 57.767 58.100 -0.070 0.000 1.081 269 Y CB 1.625 40.012 38.460 -0.122 0.000 1.295 269 Y HN 1.108 nan 8.280 nan 0.000 0.487 270 S N -0.264 115.527 115.700 0.152 0.000 2.601 270 S HA 0.233 4.705 4.470 0.004 0.000 0.271 270 S C 0.264 174.960 174.600 0.161 0.000 1.305 270 S CA -0.439 57.870 58.200 0.182 0.000 1.022 270 S CB 0.208 63.505 63.200 0.162 0.000 0.940 270 S HN 0.508 nan 8.310 nan 0.000 0.525 271 F N 1.118 121.155 119.950 0.144 0.000 2.494 271 F HA 0.073 4.603 4.527 0.005 0.000 0.298 271 F C 2.071 178.003 175.800 0.221 0.000 1.106 271 F CA 0.815 58.946 58.000 0.218 0.000 1.452 271 F CB -0.491 38.675 39.000 0.277 0.000 1.085 271 F HN 0.612 nan 8.300 nan 0.000 0.569 272 E N -0.055 120.314 120.200 0.281 0.000 2.158 272 E HA -0.081 4.271 4.350 0.004 0.000 0.191 272 E C 1.960 178.627 176.600 0.112 0.000 0.982 272 E CA 0.842 57.368 56.400 0.211 0.000 0.823 272 E CB -0.102 29.694 29.700 0.161 0.000 0.766 272 E HN 0.287 nan 8.360 nan 0.000 0.468 273 K N 0.007 120.440 120.400 0.054 0.000 2.098 273 K HA 0.091 4.414 4.320 0.004 0.000 0.203 273 K C 2.042 178.529 176.600 -0.189 0.000 1.051 273 K CA 0.589 56.857 56.287 -0.032 0.000 0.957 273 K CB 0.011 32.527 32.500 0.027 0.000 0.738 273 K HN 0.067 nan 8.250 nan 0.000 0.447 274 L N -0.129 120.917 121.223 -0.295 0.000 2.056 274 L HA -0.059 4.284 4.340 0.004 0.000 0.207 274 L C 0.423 176.786 176.870 -0.845 0.000 1.078 274 L CA 0.951 55.390 54.840 -0.668 0.000 0.749 274 L CB 0.029 41.540 42.059 -0.914 0.000 0.901 274 L HN 0.033 nan 8.230 nan 0.000 0.433 275 F N 0.596 120.515 119.950 -0.052 0.000 2.449 275 F HA 0.348 4.877 4.527 0.004 0.000 0.344 275 F C -2.136 173.689 175.800 0.042 0.000 1.180 275 F CA -3.109 54.885 58.000 -0.010 0.000 1.209 275 F CB 0.109 39.210 39.000 0.167 0.000 1.440 275 F HN -0.165 nan 8.300 nan 0.000 0.526 276 P HA 0.101 nan 4.420 nan 0.000 0.272 276 P C -0.064 177.276 177.300 0.066 0.000 1.223 276 P CA -0.094 63.041 63.100 0.059 0.000 0.784 276 P CB 1.474 33.160 31.700 -0.023 0.000 0.923 277 D N 0.493 120.990 120.400 0.162 0.000 2.311 277 D HA -0.109 4.533 4.640 0.004 0.000 0.212 277 D C 1.429 177.783 176.300 0.089 0.000 0.972 277 D CA 0.858 54.998 54.000 0.234 0.000 0.887 277 D CB -0.537 40.382 40.800 0.199 0.000 0.915 277 D HN 0.082 nan 8.370 nan 0.000 0.497 278 V N 0.430 120.348 119.914 0.007 0.000 3.383 278 V HA -0.110 4.013 4.120 0.004 0.000 0.272 278 V C 1.633 177.673 176.094 -0.089 0.000 1.181 278 V CA 1.048 63.332 62.300 -0.028 0.000 1.171 278 V CB -0.600 31.201 31.823 -0.037 0.000 0.800 278 V HN 0.347 nan 8.190 nan 0.000 0.515 279 L N -2.383 118.718 121.223 -0.204 0.000 2.749 279 L HA 0.362 4.705 4.340 0.004 0.000 0.242 279 L C 0.335 176.996 176.870 -0.348 0.000 1.103 279 L CA 0.091 54.728 54.840 -0.338 0.000 0.906 279 L CB 0.326 42.075 42.059 -0.517 0.000 1.228 279 L HN 0.198 nan 8.230 nan 0.000 0.517 280 F N 1.193 121.178 119.950 0.059 0.000 2.432 280 F HA 0.531 5.061 4.527 0.004 0.000 0.329 280 F C -1.566 174.263 175.800 0.048 0.000 1.076 280 F CA -2.675 55.365 58.000 0.066 0.000 1.018 280 F CB -0.041 39.046 39.000 0.146 0.000 1.201 280 F HN -0.205 nan 8.300 nan 0.000 0.489 288 K N 0.105 120.521 120.400 0.026 0.000 2.116 288 K HA 0.106 4.428 4.320 0.004 0.000 0.203 288 K C 1.511 178.088 176.600 -0.038 0.000 1.052 288 K CA 0.701 56.994 56.287 0.010 0.000 0.952 288 K CB 0.147 32.653 32.500 0.011 0.000 0.729 288 K HN 0.010 nan 8.250 nan 0.000 0.446 289 L N 2.065 123.257 121.223 -0.051 0.000 1.976 289 L HA -0.143 4.200 4.340 0.004 0.000 0.209 289 L C 1.972 178.754 176.870 -0.146 0.000 1.071 289 L CA 1.952 56.742 54.840 -0.083 0.000 0.746 289 L CB -0.394 41.622 42.059 -0.071 0.000 0.890 289 L HN -0.127 nan 8.230 nan 0.000 0.432 290 K N -0.122 120.170 120.400 -0.181 0.000 2.103 290 K HA -0.027 4.296 4.320 0.004 0.000 0.207 290 K C 2.074 178.326 176.600 -0.579 0.000 1.048 290 K CA 1.465 57.543 56.287 -0.349 0.000 0.930 290 K CB -0.765 31.428 32.500 -0.512 0.000 0.716 290 K HN 0.490 nan 8.250 nan 0.000 0.444 291 A N -0.310 122.246 122.820 -0.440 0.000 1.972 291 A HA -0.125 4.198 4.320 0.004 0.000 0.219 291 A C 2.186 179.338 177.584 -0.720 0.000 1.169 291 A CA 2.050 53.667 52.037 -0.698 0.000 0.635 291 A CB -0.518 18.328 19.000 -0.257 0.000 0.810 291 A HN 0.254 nan 8.150 nan 0.000 0.446 292 S N -0.529 114.957 115.700 -0.357 0.000 2.395 292 S HA -0.134 4.338 4.470 0.004 0.000 0.225 292 S C 2.087 176.540 174.600 -0.245 0.000 1.027 292 S CA 1.236 59.302 58.200 -0.223 0.000 0.965 292 S CB -0.245 62.888 63.200 -0.112 0.000 0.812 292 S HN 0.696 nan 8.310 nan 0.000 0.482 293 Q N 0.979 120.619 119.800 -0.267 0.000 2.050 293 Q HA -0.046 4.296 4.340 0.004 0.000 0.202 293 Q C 2.506 178.297 176.000 -0.349 0.000 0.980 293 Q CA 1.420 57.124 55.803 -0.165 0.000 0.840 293 Q CB -0.380 28.317 28.738 -0.069 0.000 0.898 293 Q HN 0.585 nan 8.270 nan 0.000 0.424 294 A N 0.943 123.242 122.820 -0.868 0.000 1.940 294 A HA -0.222 4.101 4.320 0.004 0.000 0.219 294 A C 2.002 179.238 177.584 -0.580 0.000 1.176 294 A CA 1.537 52.889 52.037 -1.141 0.000 0.631 294 A CB -0.385 17.879 19.000 -1.228 0.000 0.814 294 A HN 0.183 nan 8.150 nan 0.000 0.446 295 R N -0.528 119.714 120.500 -0.429 0.000 2.062 295 R HA -0.108 4.235 4.340 0.004 0.000 0.229 295 R C 2.106 178.276 176.300 -0.217 0.000 1.128 295 R CA 1.362 57.363 56.100 -0.166 0.000 0.960 295 R CB -0.320 29.999 30.300 0.032 0.000 0.855 295 R HN 0.670 nan 8.270 nan 0.000 0.432 296 D N 0.285 120.568 120.400 -0.194 0.000 2.158 296 D HA -0.205 4.437 4.640 0.004 0.000 0.197 296 D C 1.826 177.956 176.300 -0.284 0.000 0.995 296 D CA 1.142 55.042 54.000 -0.168 0.000 0.846 296 D CB 0.158 40.949 40.800 -0.014 0.000 0.941 296 D HN 0.150 nan 8.370 nan 0.000 0.456 297 L N 0.894 121.858 121.223 -0.431 0.000 2.027 297 L HA -0.085 4.258 4.340 0.004 0.000 0.206 297 L C 2.499 179.128 176.870 -0.401 0.000 1.074 297 L CA 1.260 55.706 54.840 -0.656 0.000 0.745 297 L CB -0.802 40.791 42.059 -0.776 0.000 0.898 297 L HN 0.069 nan 8.230 nan 0.000 0.433 298 L N -0.371 120.639 121.223 -0.355 0.000 2.079 298 L HA -0.232 4.110 4.340 0.004 0.000 0.210 298 L C 2.632 179.286 176.870 -0.359 0.000 1.081 298 L CA 1.573 56.264 54.840 -0.248 0.000 0.752 298 L CB -0.590 41.333 42.059 -0.228 0.000 0.896 298 L HN 0.583 nan 8.230 nan 0.000 0.433 299 S N -0.955 114.277 115.700 -0.780 0.000 2.507 299 S HA -0.137 4.335 4.470 0.004 0.000 0.235 299 S C 1.614 175.903 174.600 -0.519 0.000 0.988 299 S CA 0.739 58.160 58.200 -1.298 0.000 0.944 299 S CB -0.144 62.414 63.200 -1.069 0.000 0.762 299 S HN 0.468 nan 8.310 nan 0.000 0.526 300 K N -0.304 119.915 120.400 -0.303 0.000 2.373 300 K HA 0.388 4.710 4.320 0.004 0.000 0.200 300 K C 1.563 178.134 176.600 -0.049 0.000 1.054 300 K CA 0.049 56.255 56.287 -0.135 0.000 1.065 300 K CB 0.121 32.554 32.500 -0.111 0.000 0.886 300 K HN 0.375 nan 8.250 nan 0.000 0.546 301 M N 0.350 119.909 119.600 -0.068 0.000 2.552 301 M HA 0.121 4.603 4.480 0.004 0.000 0.264 301 M C 0.590 176.900 176.300 0.016 0.000 1.159 301 M CA 0.729 56.025 55.300 -0.007 0.000 1.176 301 M CB 0.330 32.895 32.600 -0.057 0.000 1.327 301 M HN -0.011 nan 8.290 nan 0.000 0.481 302 L N 2.155 123.372 121.223 -0.009 0.000 2.536 302 L HA 0.238 4.580 4.340 0.004 0.000 0.242 302 L C -0.927 176.136 176.870 0.321 0.000 1.280 302 L CA -0.538 54.255 54.840 -0.078 0.000 1.221 302 L CB -0.226 41.901 42.059 0.113 0.000 1.449 302 L HN -0.078 nan 8.230 nan 0.000 0.405 303 V N 1.923 122.127 119.914 0.484 0.000 2.407 303 V HA 0.219 4.342 4.120 0.004 0.000 0.291 303 V C 1.370 177.703 176.094 0.398 0.000 1.018 303 V CA -0.586 61.940 62.300 0.377 0.000 0.842 303 V CB 1.920 33.861 31.823 0.197 0.000 0.996 303 V HN 0.343 nan 8.190 nan 0.000 0.426 304 I N 1.391 122.075 120.570 0.190 0.000 2.091 304 I HA -0.130 4.043 4.170 0.004 0.000 0.239 304 I C 1.341 177.252 176.117 -0.343 0.000 1.061 304 I CA 1.526 62.730 61.300 -0.161 0.000 1.317 304 I CB -0.499 37.346 38.000 -0.257 0.000 1.031 304 I HN 0.714 nan 8.210 nan 0.000 0.401 305 D N 1.603 121.743 120.400 -0.434 0.000 2.349 305 D HA 0.159 4.802 4.640 0.004 0.000 0.266 305 D C 1.182 177.440 176.300 -0.071 0.000 1.293 305 D CA 0.397 54.137 54.000 -0.433 0.000 0.926 305 D CB 1.142 41.773 40.800 -0.282 0.000 1.090 305 D HN 0.224 nan 8.370 nan 0.000 0.502 306 A N 3.237 126.072 122.820 0.027 0.000 2.076 306 A HA -0.193 4.130 4.320 0.004 0.000 0.220 306 A C 2.077 179.724 177.584 0.105 0.000 1.160 306 A CA 1.788 53.887 52.037 0.104 0.000 0.653 306 A CB -0.377 18.705 19.000 0.137 0.000 0.801 306 A HN 0.601 nan 8.150 nan 0.000 0.455 307 S N -1.342 114.416 115.700 0.096 0.000 2.522 307 S HA 0.056 4.529 4.470 0.004 0.000 0.227 307 S C 1.153 175.796 174.600 0.071 0.000 0.986 307 S CA 0.660 58.912 58.200 0.087 0.000 0.929 307 S CB 0.075 63.332 63.200 0.094 0.000 0.769 307 S HN 0.431 nan 8.310 nan 0.000 0.529 308 K N 0.938 121.377 120.400 0.064 0.000 2.438 308 K HA 0.297 4.620 4.320 0.004 0.000 0.205 308 K C 0.103 176.745 176.600 0.069 0.000 1.033 308 K CA -0.116 56.205 56.287 0.057 0.000 1.089 308 K CB 0.563 33.089 32.500 0.043 0.000 0.857 308 K HN 0.382 nan 8.250 nan 0.000 0.522 309 R N 1.379 121.933 120.500 0.091 0.000 2.428 309 R HA 0.330 4.673 4.340 0.004 0.000 0.294 309 R C -0.064 176.295 176.300 0.097 0.000 1.000 309 R CA -0.486 55.683 56.100 0.114 0.000 0.960 309 R CB 0.833 31.236 30.300 0.172 0.000 1.076 309 R HN 0.046 nan 8.270 nan 0.000 0.475 310 I N 2.699 123.318 120.570 0.081 0.000 2.948 310 I HA -0.088 4.084 4.170 0.004 0.000 0.290 310 I C 0.172 176.345 176.117 0.095 0.000 1.226 310 I CA 0.676 62.018 61.300 0.071 0.000 1.413 310 I CB 0.770 38.795 38.000 0.042 0.000 1.352 310 I HN 0.825 nan 8.210 nan 0.000 0.597 311 S N 4.797 120.553 115.700 0.093 0.000 2.722 311 S HA 0.321 4.794 4.470 0.004 0.000 0.292 311 S C 0.855 175.526 174.600 0.118 0.000 1.135 311 S CA -0.883 57.383 58.200 0.110 0.000 1.003 311 S CB 1.724 64.983 63.200 0.098 0.000 1.067 311 S HN 0.487 nan 8.310 nan 0.000 0.546 312 V N 1.225 121.224 119.914 0.140 0.000 2.295 312 V HA -0.171 3.952 4.120 0.004 0.000 0.246 312 V C 2.158 178.329 176.094 0.128 0.000 1.049 312 V CA 2.315 64.694 62.300 0.130 0.000 1.024 312 V CB -1.052 30.853 31.823 0.137 0.000 0.648 312 V HN 0.859 nan 8.190 nan 0.000 0.447 313 D N -0.268 120.207 120.400 0.125 0.000 2.116 313 D HA -0.224 4.418 4.640 0.004 0.000 0.193 313 D C 2.183 178.549 176.300 0.111 0.000 0.998 313 D CA 1.696 55.770 54.000 0.122 0.000 0.836 313 D CB -0.222 40.638 40.800 0.101 0.000 0.951 313 D HN 0.580 nan 8.370 nan 0.000 0.449 314 E N -0.035 120.224 120.200 0.098 0.000 2.150 314 E HA -0.098 4.254 4.350 0.004 0.000 0.193 314 E C 1.953 178.628 176.600 0.124 0.000 0.985 314 E CA 0.814 57.270 56.400 0.093 0.000 0.814 314 E CB 0.048 29.796 29.700 0.080 0.000 0.752 314 E HN 0.201 nan 8.360 nan 0.000 0.466 315 A N 0.657 123.553 122.820 0.126 0.000 1.930 315 A HA -0.108 4.215 4.320 0.004 0.000 0.217 315 A C 2.085 179.791 177.584 0.203 0.000 1.175 315 A CA 0.799 52.919 52.037 0.139 0.000 0.627 315 A CB -0.457 18.605 19.000 0.103 0.000 0.815 315 A HN 0.269 nan 8.150 nan 0.000 0.443 316 L N -0.900 120.448 121.223 0.208 0.000 2.217 316 L HA -0.126 4.217 4.340 0.004 0.000 0.211 316 L C 2.482 179.499 176.870 0.245 0.000 1.107 316 L CA 0.756 55.775 54.840 0.298 0.000 0.783 316 L CB -0.174 42.088 42.059 0.338 0.000 0.919 316 L HN 0.344 nan 8.230 nan 0.000 0.442 317 Q N -1.334 118.547 119.800 0.136 0.000 2.408 317 Q HA -0.007 4.336 4.340 0.004 0.000 0.205 317 Q C 0.308 176.335 176.000 0.046 0.000 0.919 317 Q CA 0.185 56.002 55.803 0.023 0.000 0.932 317 Q CB -0.146 28.574 28.738 -0.030 0.000 1.058 317 Q HN 0.443 nan 8.270 nan 0.000 0.517 318 H N 2.474 121.568 119.070 0.039 0.000 3.038 318 H HA -0.049 4.509 4.556 0.004 0.000 0.338 318 H C -1.328 174.014 175.328 0.023 0.000 1.041 318 H CA -0.398 55.670 56.048 0.034 0.000 1.394 318 H CB 0.921 30.723 29.762 0.067 0.000 1.357 318 H HN -0.064 nan 8.280 nan 0.000 0.600 319 P HA -0.187 nan 4.420 nan 0.000 0.225 319 P C 0.822 178.055 177.300 -0.111 0.000 1.148 319 P CA 1.231 64.157 63.100 -0.291 0.000 0.779 319 P CB 0.018 31.509 31.700 -0.347 0.000 0.780 320 Y N 0.357 120.631 120.300 -0.042 0.000 2.490 320 Y HA 0.044 4.596 4.550 0.004 0.000 0.285 320 Y C 2.038 177.986 175.900 0.079 0.000 1.117 320 Y CA 0.825 58.960 58.100 0.060 0.000 1.262 320 Y CB -0.113 38.474 38.460 0.212 0.000 1.043 320 Y HN -0.233 nan 8.280 nan 0.000 0.553 321 I N -0.722 119.942 120.570 0.157 0.000 3.445 321 I HA -0.046 4.127 4.170 0.004 0.000 0.288 321 I C 1.717 177.866 176.117 0.053 0.000 1.198 321 I CA 0.529 61.925 61.300 0.161 0.000 1.417 321 I CB -1.220 36.979 38.000 0.332 0.000 1.205 321 I HN 0.149 nan 8.210 nan 0.000 0.448 322 N N 1.819 120.529 118.700 0.017 0.000 2.417 322 N HA -0.161 4.582 4.740 0.004 0.000 0.187 322 N C 1.937 177.350 175.510 -0.161 0.000 1.027 322 N CA 1.360 54.397 53.050 -0.022 0.000 0.891 322 N CB -0.035 38.408 38.487 -0.073 0.000 0.956 322 N HN 0.334 nan 8.380 nan 0.000 0.442 323 V N -2.547 117.119 119.914 -0.413 0.000 2.490 323 V HA -0.119 4.003 4.120 0.004 0.000 0.250 323 V C 1.293 177.013 176.094 -0.624 0.000 1.061 323 V CA 1.429 63.347 62.300 -0.636 0.000 1.064 323 V CB -1.023 30.183 31.823 -1.028 0.000 0.670 323 V HN 0.368 nan 8.190 nan 0.000 0.461 324 W N -1.896 119.218 121.300 -0.310 0.000 3.278 324 W HA 0.402 5.064 4.660 0.004 0.000 0.308 324 W C 0.930 177.081 176.519 -0.613 0.000 1.253 324 W CA -0.999 56.048 57.345 -0.498 0.000 1.759 324 W CB -0.370 28.646 29.460 -0.740 0.000 1.093 324 W HN 0.195 nan 8.180 nan 0.000 0.648 325 Y N 3.747 123.867 120.300 -0.299 0.000 2.895 325 Y HA -0.061 4.492 4.550 0.004 0.000 0.334 325 Y C 0.085 176.035 175.900 0.084 0.000 1.261 325 Y CA 0.752 58.835 58.100 -0.029 0.000 1.560 325 Y CB 0.215 38.697 38.460 0.038 0.000 1.253 325 Y HN -0.133 nan 8.280 nan 0.000 0.582 326 D N 8.258 128.348 120.400 -0.517 0.000 2.891 326 D HA 0.206 4.848 4.640 0.004 0.000 0.224 326 D C -2.273 173.736 176.300 -0.486 0.000 1.321 326 D CA -2.016 51.809 54.000 -0.292 0.000 0.929 326 D CB 2.125 42.912 40.800 -0.022 0.000 1.551 326 D HN 0.292 nan 8.370 nan 0.000 0.574 327 P HA -0.144 nan 4.420 nan 0.000 0.219 327 P C 1.075 178.364 177.300 -0.020 0.000 1.146 327 P CA 0.899 63.944 63.100 -0.093 0.000 0.808 327 P CB 0.232 31.995 31.700 0.106 0.000 0.779 328 S N -0.878 114.815 115.700 -0.011 0.000 2.428 328 S HA -0.077 4.396 4.470 0.004 0.000 0.230 328 S C 1.859 176.482 174.600 0.038 0.000 1.014 328 S CA 0.671 58.885 58.200 0.022 0.000 0.957 328 S CB -0.671 62.538 63.200 0.015 0.000 0.784 328 S HN 0.236 nan 8.310 nan 0.000 0.499 329 E N 1.523 121.738 120.200 0.024 0.000 2.083 329 E HA 0.317 4.670 4.350 0.004 0.000 0.193 329 E C 2.413 179.092 176.600 0.133 0.000 0.950 329 E CA 0.541 56.990 56.400 0.082 0.000 0.849 329 E CB -0.378 29.363 29.700 0.069 0.000 0.827 329 E HN 0.514 nan 8.360 nan 0.000 0.465 330 A N 1.188 124.001 122.820 -0.011 0.000 2.076 330 A HA -0.152 4.170 4.320 0.004 0.000 0.220 330 A C 1.051 178.676 177.584 0.069 0.000 1.160 330 A CA 1.263 53.293 52.037 -0.012 0.000 0.653 330 A CB -0.035 18.898 19.000 -0.112 0.000 0.801 330 A HN 0.119 nan 8.150 nan 0.000 0.455 331 E N -0.602 119.646 120.200 0.080 0.000 4.129 331 E HA 0.405 4.758 4.350 0.004 0.000 0.222 331 E C -0.832 175.844 176.600 0.127 0.000 1.179 331 E CA -0.124 56.345 56.400 0.115 0.000 1.334 331 E CB 0.735 30.519 29.700 0.140 0.000 1.202 331 E HN 0.426 nan 8.360 nan 0.000 0.428 332 A N 1.943 124.871 122.820 0.182 0.000 2.331 332 A HA 0.532 4.855 4.320 0.004 0.000 0.283 332 A C -2.281 175.432 177.584 0.214 0.000 1.142 332 A CA -1.263 50.900 52.037 0.210 0.000 0.812 332 A CB 0.090 19.265 19.000 0.292 0.000 1.074 332 A HN 0.022 nan 8.150 nan 0.000 0.497 333 P HA 0.148 nan 4.420 nan 0.000 0.263 333 P C -2.202 175.172 177.300 0.123 0.000 1.175 333 P CA -0.191 62.976 63.100 0.112 0.000 0.761 333 P CB -0.258 31.497 31.700 0.091 0.000 0.794 334 P HA -0.084 nan 4.420 nan 0.000 0.271 334 P C -1.466 175.836 177.300 0.003 0.000 1.228 334 P CA -0.462 62.569 63.100 -0.115 0.000 0.797 334 P CB -0.376 31.273 31.700 -0.086 0.000 0.914 335 P HA -0.021 nan 4.420 nan 0.000 0.216 335 P C 0.181 177.503 177.300 0.036 0.000 1.154 335 P CA 1.595 64.742 63.100 0.079 0.000 0.857 335 P CB 0.558 32.322 31.700 0.108 0.000 0.787 350 E N 0.630 120.854 120.200 0.039 0.000 2.478 350 E HA 0.031 4.383 4.350 0.004 0.000 0.194 350 E C 1.141 177.708 176.600 -0.056 0.000 1.045 350 E CA 0.703 57.098 56.400 -0.009 0.000 0.868 350 E CB 0.403 30.080 29.700 -0.037 0.000 0.885 350 E HN 0.618 nan 8.360 nan 0.000 0.505 351 E N -0.711 119.435 120.200 -0.090 0.000 2.204 351 E HA -0.148 4.205 4.350 0.004 0.000 0.195 351 E C 1.309 177.781 176.600 -0.213 0.000 0.990 351 E CA 1.158 57.440 56.400 -0.196 0.000 0.821 351 E CB -0.168 29.349 29.700 -0.306 0.000 0.750 351 E HN 0.329 nan 8.360 nan 0.000 0.477 352 W N 0.885 122.119 121.300 -0.110 0.000 2.374 352 W HA -0.113 4.549 4.660 0.003 0.000 0.288 352 W C 2.282 178.753 176.519 -0.081 0.000 1.218 352 W CA 0.907 58.197 57.345 -0.092 0.000 1.245 352 W CB 0.008 29.456 29.460 -0.021 0.000 1.126 352 W HN 0.003 nan 8.180 nan 0.000 0.545 353 K N 1.008 121.390 120.400 -0.030 0.000 2.057 353 K HA -0.219 4.103 4.320 0.004 0.000 0.207 353 K C 1.653 178.295 176.600 0.071 0.000 1.049 353 K CA 1.877 57.987 56.287 -0.294 0.000 0.931 353 K CB -0.144 32.008 32.500 -0.581 0.000 0.714 353 K HN 0.177 nan 8.250 nan 0.000 0.440 354 E N 0.533 120.734 120.200 0.001 0.000 2.072 354 E HA -0.167 4.186 4.350 0.004 0.000 0.190 354 E C 2.210 178.870 176.600 0.101 0.000 0.982 354 E CA 0.927 57.344 56.400 0.029 0.000 0.803 354 E CB -0.110 29.557 29.700 -0.055 0.000 0.755 354 E HN 0.269 nan 8.360 nan 0.000 0.453 355 L N 0.998 122.245 121.223 0.040 0.000 2.012 355 L HA -0.230 4.112 4.340 0.004 0.000 0.210 355 L C 2.507 179.548 176.870 0.286 0.000 1.073 355 L CA 1.206 56.073 54.840 0.045 0.000 0.748 355 L CB -0.342 41.560 42.059 -0.261 0.000 0.891 355 L HN 0.148 nan 8.230 nan 0.000 0.431 356 I N -1.787 119.027 120.570 0.407 0.000 2.142 356 I HA -0.367 3.806 4.170 0.004 0.000 0.240 356 I C 2.498 178.819 176.117 0.341 0.000 1.078 356 I CA 1.587 63.195 61.300 0.513 0.000 1.343 356 I CB -0.465 37.937 38.000 0.670 0.000 1.046 356 I HN 0.179 nan 8.210 nan 0.000 0.405 357 Y N 1.824 122.189 120.300 0.108 0.000 2.081 357 Y HA -0.343 4.209 4.550 0.004 0.000 0.280 357 Y C 2.723 178.535 175.900 -0.148 0.000 1.163 357 Y CA 1.967 59.850 58.100 -0.362 0.000 1.135 357 Y CB -0.170 37.994 38.460 -0.494 0.000 0.970 357 Y HN -0.032 nan 8.280 nan 0.000 0.498 358 K N -0.069 120.408 120.400 0.129 0.000 2.063 358 K HA -0.229 4.094 4.320 0.004 0.000 0.208 358 K C 1.962 178.578 176.600 0.028 0.000 1.048 358 K CA 1.749 58.077 56.287 0.067 0.000 0.928 358 K CB -0.093 32.467 32.500 0.099 0.000 0.713 358 K HN 0.333 nan 8.250 nan 0.000 0.442 359 E N 0.302 120.562 120.200 0.099 0.000 2.051 359 E HA -0.146 4.207 4.350 0.004 0.000 0.192 359 E C 2.079 178.688 176.600 0.014 0.000 0.991 359 E CA 1.092 57.545 56.400 0.088 0.000 0.799 359 E CB -0.215 29.580 29.700 0.158 0.000 0.748 359 E HN 0.139 nan 8.360 nan 0.000 0.449 360 V N 1.182 121.078 119.914 -0.030 0.000 2.427 360 V HA -0.226 3.897 4.120 0.004 0.000 0.248 360 V C 2.280 178.291 176.094 -0.138 0.000 1.051 360 V CA 1.296 63.551 62.300 -0.074 0.000 1.048 360 V CB -0.423 31.327 31.823 -0.122 0.000 0.666 360 V HN 0.239 nan 8.190 nan 0.000 0.456 361 M N -0.236 119.208 119.600 -0.259 0.000 2.460 361 M HA -0.051 4.432 4.480 0.004 0.000 0.263 361 M C 1.375 177.621 176.300 -0.090 0.000 1.071 361 M CA 0.973 56.133 55.300 -0.233 0.000 1.096 361 M CB -1.129 31.274 32.600 -0.328 0.000 1.408 361 M HN 0.343 nan 8.290 nan 0.000 0.463 362 D N 0.492 120.862 120.400 -0.050 0.000 2.358 362 D HA 0.137 4.780 4.640 0.004 0.000 0.241 362 D C 0.535 176.835 176.300 -0.000 0.000 1.094 362 D CA 0.142 54.135 54.000 -0.013 0.000 0.907 362 D CB 0.096 40.899 40.800 0.005 0.000 0.893 362 D HN 0.084 nan 8.370 nan 0.000 0.528 363 L N 0.000 121.222 121.223 -0.002 0.000 2.949 363 L HA 0.000 4.343 4.340 0.004 0.000 0.249 363 L CA 0.000 54.857 54.840 0.028 0.000 0.813 363 L CB 0.000 42.075 42.059 0.026 0.000 0.961 363 L HN 0.000 nan 8.230 nan 0.000 0.502