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 1jhx_1_A DATA FIRST_RESID 4 DATA SEQUENCE LHALLRDIPA PDAEAMARTQ QHIDGLLKPP GSLGRLETLA VQLAGMPGLN DATA SEQUENCE GTPQVGEKAV LVMCADHGVW DEGVAVSPKI VTAIQAANMT RGTTGVCVLA DATA SEQUENCE AQAGAKVHVI DVGIDAEPIP GVVNMRVARG CGNIAVGPAM SRLQAEALLL DATA SEQUENCE EVSRYTCDLA QRGVTLFGVG ELGMANTTPA AAMVSVFTGS DAKEVVGIGA DATA SEQUENCE NLPPSRIDNK VDVVRRAIAI NQPNPRDGID VLSKVGGFDL VGMTGVMLGA DATA SEQUENCE ARCGLPVLLD GFLSYSAALA ACQIAPAVRP YLIPSHFSAE KGARIALAHL DATA SEQUENCE SMEPYLHMAM RLGEGSGAAL AMPIVEAACA MFHNMGELAA SNIVLP 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.866 176.870 -0.007 0.000 1.165 4 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 5 H N -0.218 118.849 119.070 -0.004 0.000 2.462 5 H HA 0.527 5.084 4.556 0.001 0.000 0.292 5 H C 1.936 177.261 175.328 -0.005 0.000 1.049 5 H CA 2.219 58.265 56.048 -0.002 0.000 1.334 5 H CB -0.464 29.299 29.762 0.000 0.000 1.404 5 H HN 0.604 nan 8.280 nan 0.000 0.544 6 A N 0.855 123.671 122.820 -0.007 0.000 1.865 6 A HA 0.021 4.342 4.320 0.001 0.000 0.217 6 A C 2.597 180.174 177.584 -0.013 0.000 1.191 6 A CA 1.934 53.966 52.037 -0.008 0.000 0.623 6 A CB -0.901 18.093 19.000 -0.010 0.000 0.826 6 A HN 0.733 nan 8.150 nan 0.000 0.444 7 L N 0.109 121.322 121.223 -0.017 0.000 1.978 7 L HA -0.219 4.121 4.340 0.001 0.000 0.218 7 L C 2.266 179.121 176.870 -0.024 0.000 1.075 7 L CA 2.327 57.152 54.840 -0.025 0.000 0.767 7 L CB -0.794 41.248 42.059 -0.028 0.000 0.890 7 L HN 0.418 nan 8.230 nan 0.000 0.434 8 L N -0.832 120.381 121.223 -0.017 0.000 2.131 8 L HA -0.170 4.171 4.340 0.001 0.000 0.210 8 L C 2.842 179.708 176.870 -0.006 0.000 1.092 8 L CA 1.423 56.256 54.840 -0.011 0.000 0.759 8 L CB -0.709 41.346 42.059 -0.005 0.000 0.903 8 L HN 0.388 nan 8.230 nan 0.000 0.435 9 R N 0.528 121.025 120.500 -0.005 0.000 2.075 9 R HA -0.150 4.191 4.340 0.001 0.000 0.232 9 R C 1.124 177.424 176.300 -0.000 0.000 1.126 9 R CA 1.682 57.782 56.100 -0.001 0.000 0.963 9 R CB -0.067 30.232 30.300 -0.001 0.000 0.858 9 R HN 0.316 nan 8.270 nan 0.000 0.435 10 D N 0.514 120.909 120.400 -0.008 0.000 2.352 10 D HA 0.043 4.684 4.640 0.001 0.000 0.232 10 D C 0.200 176.492 176.300 -0.013 0.000 1.055 10 D CA 0.340 54.335 54.000 -0.010 0.000 0.891 10 D CB -0.054 40.737 40.800 -0.015 0.000 0.897 10 D HN 0.268 nan 8.370 nan 0.000 0.529 11 I N 3.076 123.640 120.570 -0.010 0.000 2.587 11 I HA 0.028 4.198 4.170 0.001 0.000 0.284 11 I C -1.804 174.337 176.117 0.040 0.000 1.134 11 I CA -1.368 59.925 61.300 -0.011 0.000 1.410 11 I CB 0.360 38.361 38.000 0.002 0.000 1.392 11 I HN -0.227 nan 8.210 nan 0.000 0.545 12 P HA 0.256 nan 4.420 nan 0.000 0.278 12 P C -0.702 176.715 177.300 0.195 0.000 1.238 12 P CA -0.482 62.682 63.100 0.108 0.000 0.794 12 P CB 0.947 32.711 31.700 0.106 0.000 0.955 13 A N 4.044 126.934 122.820 0.117 0.000 2.304 13 A HA 0.588 4.909 4.320 0.001 0.000 0.271 13 A C -2.116 175.507 177.584 0.064 0.000 1.091 13 A CA -1.317 50.769 52.037 0.081 0.000 0.812 13 A CB -1.141 17.881 19.000 0.037 0.000 1.056 13 A HN 0.424 nan 8.150 nan 0.000 0.489 14 P HA 0.136 nan 4.420 nan 0.000 0.271 14 P C -0.878 176.413 177.300 -0.015 0.000 1.218 14 P CA -0.202 62.866 63.100 -0.052 0.000 0.780 14 P CB 0.437 32.052 31.700 -0.143 0.000 0.901 15 D N 1.623 122.019 120.400 -0.006 0.000 2.402 15 D HA 0.196 4.836 4.640 0.001 0.000 0.235 15 D C 1.155 177.450 176.300 -0.009 0.000 1.226 15 D CA -0.184 53.817 54.000 0.001 0.000 0.918 15 D CB 0.363 41.169 40.800 0.009 0.000 1.043 15 D HN 0.274 nan 8.370 nan 0.000 0.506 16 A N 4.279 127.095 122.820 -0.007 0.000 1.972 16 A HA -0.166 4.154 4.320 0.001 0.000 0.219 16 A C 1.928 179.513 177.584 0.001 0.000 1.169 16 A CA 0.921 52.954 52.037 -0.007 0.000 0.635 16 A CB -0.260 18.737 19.000 -0.006 0.000 0.810 16 A HN 0.606 nan 8.150 nan 0.000 0.446 17 E N 0.460 120.662 120.200 0.005 0.000 2.072 17 E HA -0.133 4.217 4.350 0.001 0.000 0.191 17 E C 2.194 178.802 176.600 0.013 0.000 0.985 17 E CA 1.242 57.648 56.400 0.010 0.000 0.801 17 E CB -0.303 29.403 29.700 0.011 0.000 0.750 17 E HN 0.470 nan 8.360 nan 0.000 0.452 18 A N 0.911 123.736 122.820 0.008 0.000 1.933 18 A HA -0.146 4.174 4.320 0.001 0.000 0.218 18 A C 2.341 179.928 177.584 0.004 0.000 1.175 18 A CA 1.682 53.722 52.037 0.005 0.000 0.628 18 A CB -0.511 18.485 19.000 -0.006 0.000 0.814 18 A HN 0.285 nan 8.150 nan 0.000 0.444 19 M N -0.588 119.010 119.600 -0.004 0.000 2.175 19 M HA -0.119 4.361 4.480 0.001 0.000 0.264 19 M C 2.506 178.820 176.300 0.023 0.000 1.063 19 M CA 1.351 56.649 55.300 -0.003 0.000 1.119 19 M CB -0.378 32.213 32.600 -0.015 0.000 1.377 19 M HN 0.474 nan 8.290 nan 0.000 0.415 20 A N 0.478 123.312 122.820 0.024 0.000 1.898 20 A HA -0.137 4.183 4.320 0.001 0.000 0.216 20 A C 2.168 179.785 177.584 0.056 0.000 1.181 20 A CA 1.451 53.508 52.037 0.033 0.000 0.620 20 A CB -0.573 18.441 19.000 0.023 0.000 0.819 20 A HN 0.407 nan 8.150 nan 0.000 0.442 21 R N -1.171 119.365 120.500 0.060 0.000 2.096 21 R HA -0.088 4.253 4.340 0.001 0.000 0.235 21 R C 2.258 178.652 176.300 0.156 0.000 1.127 21 R CA 1.711 57.863 56.100 0.086 0.000 0.968 21 R CB -0.630 29.712 30.300 0.070 0.000 0.861 21 R HN 0.504 nan 8.270 nan 0.000 0.440 22 T N 0.600 115.250 114.554 0.161 0.000 2.708 22 T HA -0.190 4.160 4.350 0.001 0.000 0.266 22 T C 1.697 176.573 174.700 0.293 0.000 1.037 22 T CA 1.492 63.771 62.100 0.299 0.000 1.146 22 T CB -0.109 68.815 68.868 0.093 0.000 0.865 22 T HN 0.177 nan 8.240 nan 0.000 0.435 23 Q N 1.262 121.153 119.800 0.152 0.000 2.061 23 Q HA -0.135 4.206 4.340 0.001 0.000 0.204 23 Q C 2.555 178.610 176.000 0.091 0.000 0.984 23 Q CA 2.732 58.599 55.803 0.107 0.000 0.846 23 Q CB -0.881 27.893 28.738 0.060 0.000 0.902 23 Q HN 0.628 nan 8.270 nan 0.000 0.421 24 Q N 0.120 119.973 119.800 0.088 0.000 2.096 24 Q HA -0.242 4.099 4.340 0.001 0.000 0.204 24 Q C 2.072 178.106 176.000 0.057 0.000 0.982 24 Q CA 1.968 57.807 55.803 0.061 0.000 0.850 24 Q CB -1.428 27.345 28.738 0.058 0.000 0.901 24 Q HN 0.817 nan 8.270 nan 0.000 0.422 25 H N -0.509 118.558 119.070 -0.005 0.000 2.353 25 H HA 0.008 4.564 4.556 0.001 0.000 0.300 25 H C 2.167 177.409 175.328 -0.145 0.000 1.090 25 H CA 1.521 57.503 56.048 -0.110 0.000 1.327 25 H CB 0.037 29.669 29.762 -0.215 0.000 1.383 25 H HN 0.522 nan 8.280 nan 0.000 0.508 26 I N 0.993 121.503 120.570 -0.100 0.000 2.226 26 I HA -0.255 3.916 4.170 0.001 0.000 0.245 26 I C 2.000 178.040 176.117 -0.129 0.000 1.100 26 I CA 1.320 62.548 61.300 -0.119 0.000 1.374 26 I CB -0.211 37.833 38.000 0.072 0.000 1.057 26 I HN 0.195 nan 8.210 nan 0.000 0.413 27 D N 0.700 121.057 120.400 -0.073 0.000 2.218 27 D HA -0.122 4.518 4.640 0.001 0.000 0.204 27 D C 2.040 178.283 176.300 -0.096 0.000 0.976 27 D CA 1.373 55.336 54.000 -0.061 0.000 0.853 27 D CB -0.341 40.442 40.800 -0.028 0.000 0.939 27 D HN 0.410 nan 8.370 nan 0.000 0.481 28 G N -0.253 108.457 108.800 -0.150 0.000 2.985 28 G HA2 0.153 4.114 3.960 0.001 0.000 0.209 28 G HA3 0.153 4.114 3.960 0.001 0.000 0.209 28 G C 0.707 175.489 174.900 -0.197 0.000 1.165 28 G CA -0.213 44.795 45.100 -0.155 0.000 0.776 28 G HN 0.159 nan 8.290 nan 0.000 0.541 29 L N -0.095 120.986 121.223 -0.238 0.000 2.472 29 L HA 0.225 4.565 4.340 0.001 0.000 0.260 29 L C 0.714 177.511 176.870 -0.123 0.000 1.209 29 L CA -1.146 53.564 54.840 -0.216 0.000 0.817 29 L CB 0.621 42.536 42.059 -0.241 0.000 1.106 29 L HN -0.120 nan 8.230 nan 0.000 0.479 30 L N 2.996 124.160 121.223 -0.098 0.000 2.752 30 L HA 0.048 4.388 4.340 0.001 0.000 0.251 30 L C 0.066 176.907 176.870 -0.049 0.000 1.436 30 L CA 0.884 55.686 54.840 -0.063 0.000 1.181 30 L CB -2.108 39.920 42.059 -0.051 0.000 1.414 30 L HN 0.642 nan 8.230 nan 0.000 0.448 31 K N 1.072 121.443 120.400 -0.048 0.000 2.685 31 K HA 0.545 4.865 4.320 0.001 0.000 0.290 31 K C -3.130 173.451 176.600 -0.032 0.000 1.018 31 K CA -1.593 54.673 56.287 -0.035 0.000 0.860 31 K CB 0.504 32.985 32.500 -0.033 0.000 1.498 31 K HN -0.256 nan 8.250 nan 0.000 0.390 32 P HA 0.231 nan 4.420 nan 0.000 0.271 32 P C -2.528 174.760 177.300 -0.019 0.000 1.220 32 P CA -1.116 61.972 63.100 -0.019 0.000 0.768 32 P CB -0.143 31.549 31.700 -0.013 0.000 0.848 33 P HA -0.011 nan 4.420 nan 0.000 0.262 33 P C 1.148 178.443 177.300 -0.009 0.000 1.182 33 P CA 1.269 64.358 63.100 -0.018 0.000 0.761 33 P CB 0.042 31.732 31.700 -0.017 0.000 0.795 34 G N 2.824 111.621 108.800 -0.006 0.000 2.189 34 G HA2 -0.346 3.614 3.960 0.001 0.000 0.267 34 G HA3 -0.346 3.614 3.960 0.001 0.000 0.267 34 G C 1.264 176.167 174.900 0.004 0.000 0.975 34 G CA 0.722 45.824 45.100 0.003 0.000 0.644 34 G HN 0.605 nan 8.290 nan 0.000 0.537 35 S N -0.952 114.747 115.700 -0.001 0.000 2.469 35 S HA 0.149 4.619 4.470 0.001 0.000 0.238 35 S C 1.756 176.359 174.600 0.004 0.000 0.998 35 S CA 1.419 59.619 58.200 0.000 0.000 0.957 35 S CB -0.013 63.184 63.200 -0.005 0.000 0.764 35 S HN 0.413 nan 8.310 nan 0.000 0.514 36 L N 1.789 123.015 121.223 0.006 0.000 2.653 36 L HA 0.405 4.745 4.340 0.001 0.000 0.231 36 L C 1.785 178.667 176.870 0.020 0.000 1.153 36 L CA 0.237 55.083 54.840 0.010 0.000 0.933 36 L CB -1.056 41.008 42.059 0.008 0.000 1.175 36 L HN 0.493 nan 8.230 nan 0.000 0.473 37 G N 0.800 109.615 108.800 0.024 0.000 2.700 37 G HA2 -0.499 3.461 3.960 0.001 0.000 0.350 37 G HA3 -0.499 3.461 3.960 0.001 0.000 0.350 37 G C 1.512 176.442 174.900 0.051 0.000 1.250 37 G CA 0.975 46.097 45.100 0.036 0.000 0.978 37 G HN 0.332 nan 8.290 nan 0.000 0.551 38 R N -0.479 120.067 120.500 0.077 0.000 2.193 38 R HA 0.114 4.454 4.340 0.001 0.000 0.229 38 R C 2.688 179.029 176.300 0.069 0.000 1.110 38 R CA 1.270 57.443 56.100 0.122 0.000 0.988 38 R CB -0.433 30.013 30.300 0.243 0.000 0.871 38 R HN 0.357 nan 8.270 nan 0.000 0.458 39 L N 1.025 122.260 121.223 0.020 0.000 2.141 39 L HA -0.144 4.196 4.340 0.001 0.000 0.209 39 L C 1.570 178.451 176.870 0.019 0.000 1.094 39 L CA 1.776 56.607 54.840 -0.015 0.000 0.763 39 L CB -0.173 41.879 42.059 -0.012 0.000 0.908 39 L HN 0.198 nan 8.230 nan 0.000 0.437 40 E N -1.529 118.693 120.200 0.036 0.000 2.072 40 E HA -0.163 4.188 4.350 0.001 0.000 0.190 40 E C 1.984 178.613 176.600 0.049 0.000 0.982 40 E CA 1.553 57.983 56.400 0.050 0.000 0.803 40 E CB -0.329 29.398 29.700 0.044 0.000 0.755 40 E HN 0.618 nan 8.360 nan 0.000 0.453 41 T N 0.506 115.089 114.554 0.049 0.000 2.867 41 T HA -0.123 4.228 4.350 0.001 0.000 0.268 41 T C 1.996 176.724 174.700 0.046 0.000 1.057 41 T CA 0.642 62.770 62.100 0.048 0.000 1.136 41 T CB -0.225 68.677 68.868 0.057 0.000 0.874 41 T HN 0.011 nan 8.240 nan 0.000 0.466 42 L N 2.056 123.313 121.223 0.057 0.000 2.017 42 L HA 0.260 4.601 4.340 0.001 0.000 0.208 42 L C 2.865 179.736 176.870 0.002 0.000 1.073 42 L CA 1.796 56.664 54.840 0.047 0.000 0.745 42 L CB -1.405 40.661 42.059 0.013 0.000 0.894 42 L HN 0.346 nan 8.230 nan 0.000 0.432 43 A N -1.160 121.656 122.820 -0.006 0.000 1.940 43 A HA -0.163 4.158 4.320 0.001 0.000 0.219 43 A C 2.272 179.800 177.584 -0.094 0.000 1.176 43 A CA 2.063 54.067 52.037 -0.054 0.000 0.631 43 A CB -1.103 17.901 19.000 0.007 0.000 0.814 43 A HN 0.325 nan 8.150 nan 0.000 0.446 44 V N -0.036 119.859 119.914 -0.031 0.000 2.427 44 V HA -0.274 3.847 4.120 0.001 0.000 0.248 44 V C 2.676 178.739 176.094 -0.051 0.000 1.051 44 V CA 2.148 64.428 62.300 -0.034 0.000 1.048 44 V CB -0.700 31.127 31.823 0.007 0.000 0.666 44 V HN 0.791 nan 8.190 nan 0.000 0.456 45 Q N -0.119 119.659 119.800 -0.036 0.000 2.050 45 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 45 Q C 2.249 178.214 176.000 -0.058 0.000 0.980 45 Q CA 1.818 57.594 55.803 -0.045 0.000 0.840 45 Q CB -0.142 28.585 28.738 -0.018 0.000 0.898 45 Q HN 0.608 nan 8.270 nan 0.000 0.424 46 L N 0.332 121.523 121.223 -0.054 0.000 2.083 46 L HA -0.140 4.200 4.340 0.001 0.000 0.209 46 L C 2.609 179.434 176.870 -0.074 0.000 1.083 46 L CA 0.939 55.749 54.840 -0.050 0.000 0.752 46 L CB -0.627 41.398 42.059 -0.057 0.000 0.899 46 L HN 0.278 nan 8.230 nan 0.000 0.433 47 A N 0.356 123.100 122.820 -0.127 0.000 1.978 47 A HA -0.138 4.183 4.320 0.001 0.000 0.220 47 A C 2.305 179.848 177.584 -0.070 0.000 1.170 47 A CA 1.723 53.677 52.037 -0.139 0.000 0.636 47 A CB -1.066 17.819 19.000 -0.191 0.000 0.810 47 A HN 0.460 nan 8.150 nan 0.000 0.448 48 G N -1.226 107.537 108.800 -0.062 0.000 2.813 48 G HA2 0.219 4.179 3.960 0.001 0.000 0.209 48 G HA3 0.219 4.179 3.960 0.001 0.000 0.209 48 G C 0.673 175.559 174.900 -0.023 0.000 1.150 48 G CA -0.140 44.932 45.100 -0.048 0.000 0.785 48 G HN 0.485 nan 8.290 nan 0.000 0.535 49 M N 1.430 121.035 119.600 0.007 0.000 2.156 49 M HA 0.189 4.670 4.480 0.001 0.000 0.345 49 M C -1.587 174.791 176.300 0.129 0.000 1.398 49 M CA -1.661 53.718 55.300 0.131 0.000 1.148 49 M CB 1.577 34.291 32.600 0.190 0.000 1.663 49 M HN -0.148 nan 8.290 nan 0.000 0.464 50 P HA -0.165 nan 4.420 nan 0.000 0.217 50 P C 1.348 178.687 177.300 0.065 0.000 1.151 50 P CA 1.468 64.624 63.100 0.093 0.000 0.849 50 P CB -0.060 31.694 31.700 0.091 0.000 0.787 51 G N -0.985 107.860 108.800 0.075 0.000 2.776 51 G HA2 -0.105 3.856 3.960 0.001 0.000 0.209 51 G HA3 -0.105 3.856 3.960 0.001 0.000 0.209 51 G C 1.166 176.086 174.900 0.035 0.000 1.145 51 G CA 0.101 45.229 45.100 0.046 0.000 0.791 51 G HN 0.270 nan 8.290 nan 0.000 0.530 52 L N -0.287 120.959 121.223 0.038 0.000 2.607 52 L HA 0.162 4.502 4.340 0.001 0.000 0.228 52 L C 0.435 177.310 176.870 0.007 0.000 1.123 52 L CA -0.243 54.606 54.840 0.016 0.000 0.890 52 L CB -0.191 41.874 42.059 0.010 0.000 1.103 52 L HN 0.097 nan 8.230 nan 0.000 0.468 53 N N 0.724 119.432 118.700 0.013 0.000 2.754 53 N HA -0.191 4.549 4.740 0.001 0.000 0.248 53 N C 1.032 176.547 175.510 0.008 0.000 1.093 53 N CA 0.980 54.036 53.050 0.010 0.000 0.699 53 N CB -1.779 36.713 38.487 0.007 0.000 1.016 53 N HN 0.552 nan 8.380 nan 0.000 0.552 54 G N -2.082 106.718 108.800 -0.001 0.000 2.155 54 G HA2 -0.291 3.669 3.960 0.001 0.000 0.257 54 G HA3 -0.291 3.669 3.960 0.001 0.000 0.257 54 G C 0.128 175.003 174.900 -0.041 0.000 0.983 54 G CA 1.302 46.395 45.100 -0.011 0.000 0.676 54 G HN 1.043 nan 8.290 nan 0.000 0.528 55 T N -0.257 114.260 114.554 -0.062 0.000 2.853 55 T HA 0.643 4.994 4.350 0.001 0.000 0.311 55 T C -3.162 171.430 174.700 -0.181 0.000 1.307 55 T CA -0.973 61.034 62.100 -0.155 0.000 1.019 55 T CB 2.504 71.397 68.868 0.042 0.000 1.264 55 T HN -0.042 nan 8.240 nan 0.000 0.497 56 P HA 0.352 nan 4.420 nan 0.000 0.281 56 P C -1.385 175.951 177.300 0.060 0.000 1.286 56 P CA -0.052 62.921 63.100 -0.212 0.000 0.772 56 P CB 0.143 31.622 31.700 -0.368 0.000 0.862 57 Q N 1.175 120.990 119.800 0.024 0.000 2.482 57 Q HA 0.727 5.068 4.340 0.001 0.000 0.286 57 Q C -1.599 174.393 176.000 -0.013 0.000 1.007 57 Q CA -1.222 54.592 55.803 0.019 0.000 0.801 57 Q CB 1.759 30.489 28.738 -0.012 0.000 1.455 57 Q HN 0.027 nan 8.270 nan 0.000 0.398 58 V N 1.208 121.107 119.914 -0.026 0.000 2.525 58 V HA 0.628 4.748 4.120 0.001 0.000 0.299 58 V C 0.097 176.160 176.094 -0.052 0.000 1.034 58 V CA -0.073 62.203 62.300 -0.040 0.000 0.863 58 V CB 1.243 33.048 31.823 -0.030 0.000 0.999 58 V HN 0.990 nan 8.190 nan 0.000 0.423 59 G N 3.468 112.227 108.800 -0.068 0.000 3.226 59 G HA2 0.292 4.252 3.960 0.001 0.000 0.190 59 G HA3 0.292 4.252 3.960 0.001 0.000 0.190 59 G C 0.001 174.858 174.900 -0.071 0.000 1.988 59 G CA -0.097 44.964 45.100 -0.065 0.000 0.859 59 G HN 0.544 nan 8.290 nan 0.000 0.631 60 E N 0.577 120.725 120.200 -0.087 0.000 2.318 60 E HA 0.510 4.860 4.350 0.001 0.000 0.265 60 E C -0.839 175.681 176.600 -0.133 0.000 1.069 60 E CA -0.073 56.277 56.400 -0.083 0.000 0.893 60 E CB 1.729 31.390 29.700 -0.064 0.000 1.076 60 E HN 0.139 nan 8.360 nan 0.000 0.414 61 K N 0.116 120.458 120.400 -0.097 0.000 2.316 61 K HA 0.728 5.049 4.320 0.001 0.000 0.251 61 K C -1.087 175.484 176.600 -0.048 0.000 0.934 61 K CA -0.578 55.643 56.287 -0.110 0.000 0.802 61 K CB 2.302 34.771 32.500 -0.052 0.000 1.171 61 K HN 0.523 nan 8.250 nan 0.000 0.426 62 A N 1.378 124.167 122.820 -0.052 0.000 2.515 62 A HA 0.695 5.015 4.320 0.001 0.000 0.298 62 A C -1.441 176.246 177.584 0.173 0.000 1.059 62 A CA -0.728 51.375 52.037 0.110 0.000 0.698 62 A CB 1.416 20.489 19.000 0.123 0.000 1.289 62 A HN 0.372 nan 8.150 nan 0.000 0.404 63 V N 2.519 122.565 119.914 0.221 0.000 2.378 63 V HA 0.390 4.511 4.120 0.001 0.000 0.288 63 V C -1.011 175.224 176.094 0.234 0.000 1.016 63 V CA -0.392 62.026 62.300 0.197 0.000 0.840 63 V CB 1.088 32.995 31.823 0.140 0.000 0.994 63 V HN 0.689 nan 8.190 nan 0.000 0.431 64 L N 6.215 127.564 121.223 0.210 0.000 2.257 64 L HA 0.496 4.836 4.340 0.001 0.000 0.290 64 L C -0.055 176.890 176.870 0.125 0.000 1.044 64 L CA 0.085 55.036 54.840 0.185 0.000 0.810 64 L CB 1.615 43.761 42.059 0.144 0.000 1.193 64 L HN 0.416 nan 8.230 nan 0.000 0.425 65 V N 4.701 124.682 119.914 0.112 0.000 2.328 65 V HA 0.437 4.557 4.120 0.001 0.000 0.278 65 V C 0.154 176.279 176.094 0.052 0.000 1.021 65 V CA -0.711 61.636 62.300 0.077 0.000 0.838 65 V CB 1.323 33.189 31.823 0.072 0.000 0.999 65 V HN 0.572 nan 8.190 nan 0.000 0.447 66 M N 4.407 124.035 119.600 0.046 0.000 2.084 66 M HA 0.391 4.871 4.480 0.001 0.000 0.351 66 M C -0.529 175.800 176.300 0.049 0.000 1.240 66 M CA -0.006 55.314 55.300 0.034 0.000 1.083 66 M CB 0.532 33.154 32.600 0.037 0.000 1.593 66 M HN 0.530 nan 8.290 nan 0.000 0.463 67 C N 3.059 122.380 119.300 0.036 0.000 2.382 67 C HA 1.008 5.468 4.460 0.001 0.000 0.327 67 C C 0.305 175.324 174.990 0.048 0.000 1.250 67 C CA -0.595 58.450 59.018 0.045 0.000 1.707 67 C CB 0.904 28.660 27.740 0.026 0.000 2.272 67 C HN 0.994 nan 8.230 nan 0.000 0.506 68 A N 2.441 125.297 122.820 0.060 0.000 2.599 68 A HA 0.683 5.004 4.320 0.001 0.000 0.294 68 A C -1.789 175.773 177.584 -0.035 0.000 1.055 68 A CA -0.485 51.569 52.037 0.029 0.000 0.683 68 A CB 0.893 19.928 19.000 0.059 0.000 1.278 68 A HN 0.752 nan 8.150 nan 0.000 0.412 69 D N 0.770 121.125 120.400 -0.076 0.000 2.326 69 D HA 0.536 5.177 4.640 0.001 0.000 0.251 69 D C -0.832 175.312 176.300 -0.260 0.000 1.023 69 D CA 0.121 54.089 54.000 -0.054 0.000 0.966 69 D CB 0.870 41.655 40.800 -0.025 0.000 1.156 69 D HN 0.552 nan 8.370 nan 0.000 0.494 70 H N -0.565 118.516 119.070 0.019 0.000 2.679 70 H HA 0.240 4.797 4.556 0.001 0.000 0.360 70 H C 0.916 176.280 175.328 0.061 0.000 1.105 70 H CA -0.657 55.394 56.048 0.004 0.000 1.196 70 H CB 2.192 31.971 29.762 0.028 0.000 1.636 70 H HN 0.573 nan 8.280 nan 0.000 0.531 71 G N 1.488 110.356 108.800 0.113 0.000 2.432 71 G HA2 -0.211 3.749 3.960 0.001 0.000 0.219 71 G HA3 -0.211 3.749 3.960 0.001 0.000 0.219 71 G C 1.457 176.447 174.900 0.151 0.000 1.135 71 G CA 0.654 45.819 45.100 0.109 0.000 0.767 71 G HN 0.454 nan 8.290 nan 0.000 0.550 72 V N -0.180 119.818 119.914 0.140 0.000 2.982 72 V HA -0.097 4.024 4.120 0.001 0.000 0.265 72 V C 2.093 178.258 176.094 0.118 0.000 1.122 72 V CA 1.616 63.973 62.300 0.094 0.000 1.143 72 V CB -0.396 31.453 31.823 0.044 0.000 0.726 72 V HN 0.641 nan 8.190 nan 0.000 0.507 73 W N 0.972 122.289 121.300 0.028 0.000 2.342 73 W HA -0.199 4.462 4.660 0.001 0.000 0.297 73 W C 1.973 178.499 176.519 0.011 0.000 1.213 73 W CA 1.798 59.154 57.345 0.020 0.000 1.251 73 W CB -0.027 29.456 29.460 0.038 0.000 1.136 73 W HN 0.370 nan 8.180 nan 0.000 0.526 74 D N 0.190 120.776 120.400 0.310 0.000 2.351 74 D HA -0.154 4.486 4.640 0.001 0.000 0.216 74 D C 1.364 177.657 176.300 -0.011 0.000 0.968 74 D CA 1.001 55.114 54.000 0.189 0.000 0.899 74 D CB -0.330 40.582 40.800 0.187 0.000 0.907 74 D HN 0.362 nan 8.370 nan 0.000 0.514 75 E N 0.101 120.263 120.200 -0.064 0.000 2.494 75 E HA 0.098 4.449 4.350 0.001 0.000 0.193 75 E C 1.316 177.817 176.600 -0.166 0.000 1.074 75 E CA 0.104 56.450 56.400 -0.090 0.000 0.867 75 E CB 0.097 29.761 29.700 -0.061 0.000 0.924 75 E HN 0.298 nan 8.360 nan 0.000 0.502 76 G N 1.625 110.245 108.800 -0.299 0.000 2.176 76 G HA2 -0.317 3.643 3.960 0.001 0.000 0.252 76 G HA3 -0.317 3.643 3.960 0.001 0.000 0.252 76 G C 0.981 175.691 174.900 -0.316 0.000 1.024 76 G CA 0.555 45.442 45.100 -0.355 0.000 0.755 76 G HN 0.346 nan 8.290 nan 0.000 0.507 77 V N -3.732 115.986 119.914 -0.327 0.000 3.623 77 V HA 0.736 4.856 4.120 0.001 0.000 0.271 77 V C 0.962 176.914 176.094 -0.236 0.000 1.248 77 V CA 1.019 63.182 62.300 -0.227 0.000 1.156 77 V CB 0.003 31.734 31.823 -0.154 0.000 0.870 77 V HN 1.919 nan 8.190 nan 0.000 0.453 78 A N 0.045 122.639 122.820 -0.376 0.000 2.455 78 A HA 0.689 5.010 4.320 0.001 0.000 0.300 78 A C 0.250 177.700 177.584 -0.224 0.000 1.040 78 A CA 0.173 52.061 52.037 -0.248 0.000 0.697 78 A CB 2.002 20.915 19.000 -0.145 0.000 1.265 78 A HN 0.908 nan 8.150 nan 0.000 0.407 79 V N -0.345 119.533 119.914 -0.060 0.000 3.235 79 V HA 0.123 4.243 4.120 0.001 0.000 0.259 79 V C 0.808 176.978 176.094 0.127 0.000 1.133 79 V CA 1.012 63.315 62.300 0.004 0.000 1.128 79 V CB -0.576 31.247 31.823 -0.001 0.000 0.757 79 V HN 0.567 nan 8.190 nan 0.000 0.469 80 S N 3.006 118.816 115.700 0.183 0.000 2.510 80 S HA 0.370 4.841 4.470 0.001 0.000 0.279 80 S C -2.239 172.598 174.600 0.395 0.000 1.284 80 S CA -0.416 57.921 58.200 0.229 0.000 1.059 80 S CB 0.631 63.944 63.200 0.188 0.000 0.901 80 S HN 0.378 nan 8.310 nan 0.000 0.491 81 P HA 0.071 nan 4.420 nan 0.000 0.266 81 P C 0.801 178.064 177.300 -0.060 0.000 1.195 81 P CA -0.190 63.018 63.100 0.180 0.000 0.768 81 P CB 0.505 32.246 31.700 0.068 0.000 0.838 82 K N 2.241 122.309 120.400 -0.554 0.000 2.103 82 K HA -0.167 4.153 4.320 0.001 0.000 0.207 82 K C 1.693 178.093 176.600 -0.334 0.000 1.048 82 K CA 1.282 57.108 56.287 -0.768 0.000 0.930 82 K CB -0.363 31.389 32.500 -1.248 0.000 0.716 82 K HN 0.367 nan 8.250 nan 0.000 0.444 83 I N 0.695 121.123 120.570 -0.236 0.000 2.850 83 I HA -0.211 3.959 4.170 0.001 0.000 0.266 83 I C 1.515 177.589 176.117 -0.072 0.000 1.257 83 I CA 0.557 61.778 61.300 -0.132 0.000 1.465 83 I CB 0.215 38.154 38.000 -0.101 0.000 1.091 83 I HN -0.098 nan 8.210 nan 0.000 0.467 84 V N 0.545 120.429 119.914 -0.051 0.000 2.469 84 V HA -0.322 3.799 4.120 0.001 0.000 0.251 84 V C 2.392 178.483 176.094 -0.004 0.000 1.064 84 V CA 2.411 64.706 62.300 -0.009 0.000 1.066 84 V CB -1.306 30.532 31.823 0.024 0.000 0.667 84 V HN 0.523 nan 8.190 nan 0.000 0.461 85 T N 0.649 115.195 114.554 -0.013 0.000 2.652 85 T HA -0.229 4.121 4.350 0.001 0.000 0.267 85 T C 2.094 176.791 174.700 -0.004 0.000 1.039 85 T CA 1.837 63.940 62.100 0.005 0.000 1.153 85 T CB -0.496 68.377 68.868 0.008 0.000 0.863 85 T HN 0.599 nan 8.240 nan 0.000 0.428 86 A N 0.941 123.748 122.820 -0.022 0.000 1.902 86 A HA -0.005 4.316 4.320 0.001 0.000 0.217 86 A C 2.334 179.910 177.584 -0.014 0.000 1.181 86 A CA 1.193 53.217 52.037 -0.021 0.000 0.623 86 A CB -0.806 18.174 19.000 -0.034 0.000 0.818 86 A HN 0.524 nan 8.150 nan 0.000 0.443 87 I N -0.750 119.811 120.570 -0.014 0.000 2.142 87 I HA -0.281 3.890 4.170 0.001 0.000 0.240 87 I C 2.760 178.878 176.117 0.000 0.000 1.078 87 I CA 1.335 62.631 61.300 -0.008 0.000 1.343 87 I CB -0.377 37.619 38.000 -0.006 0.000 1.046 87 I HN 0.320 nan 8.210 nan 0.000 0.405 88 Q N 0.518 120.321 119.800 0.006 0.000 2.170 88 Q HA -0.145 4.196 4.340 0.001 0.000 0.203 88 Q C 2.405 178.412 176.000 0.011 0.000 0.976 88 Q CA 1.738 57.549 55.803 0.012 0.000 0.858 88 Q CB -0.357 28.393 28.738 0.021 0.000 0.907 88 Q HN 0.577 nan 8.270 nan 0.000 0.433 89 A N 0.804 123.629 122.820 0.008 0.000 1.902 89 A HA -0.097 4.223 4.320 0.001 0.000 0.217 89 A C 2.299 179.884 177.584 0.002 0.000 1.181 89 A CA 1.842 53.883 52.037 0.007 0.000 0.623 89 A CB -0.590 18.412 19.000 0.002 0.000 0.818 89 A HN 0.367 nan 8.150 nan 0.000 0.443 90 A N 0.247 123.066 122.820 -0.002 0.000 1.873 90 A HA -0.186 4.135 4.320 0.001 0.000 0.215 90 A C 1.909 179.492 177.584 -0.001 0.000 1.186 90 A CA 1.726 53.761 52.037 -0.004 0.000 0.616 90 A CB -0.652 18.344 19.000 -0.006 0.000 0.823 90 A HN 0.516 nan 8.150 nan 0.000 0.442 91 N N -0.119 118.582 118.700 0.002 0.000 2.205 91 N HA -0.140 4.600 4.740 0.001 0.000 0.186 91 N C 1.640 177.153 175.510 0.005 0.000 1.015 91 N CA 1.508 54.560 53.050 0.004 0.000 0.862 91 N CB -0.409 38.083 38.487 0.007 0.000 0.986 91 N HN 0.443 nan 8.380 nan 0.000 0.429 92 M N 0.258 119.862 119.600 0.007 0.000 2.213 92 M HA -0.093 4.388 4.480 0.001 0.000 0.263 92 M C 2.000 178.300 176.300 0.000 0.000 1.062 92 M CA 1.394 56.698 55.300 0.008 0.000 1.105 92 M CB -1.372 31.236 32.600 0.013 0.000 1.385 92 M HN 0.269 nan 8.290 nan 0.000 0.417 93 T N -1.009 113.543 114.554 -0.004 0.000 2.995 93 T HA -0.079 4.271 4.350 0.001 0.000 0.269 93 T C 1.561 176.256 174.700 -0.009 0.000 1.091 93 T CA 0.627 62.721 62.100 -0.010 0.000 1.128 93 T CB -0.283 68.579 68.868 -0.010 0.000 0.891 93 T HN 0.542 nan 8.240 nan 0.000 0.492 94 R N 0.799 121.296 120.500 -0.005 0.000 2.362 94 R HA 0.435 4.775 4.340 0.001 0.000 0.227 94 R C 1.680 177.979 176.300 -0.002 0.000 0.905 94 R CA 0.250 56.348 56.100 -0.004 0.000 1.067 94 R CB -0.316 29.983 30.300 -0.002 0.000 1.078 94 R HN 0.420 nan 8.270 nan 0.000 0.516 95 G N 2.041 110.840 108.800 -0.001 0.000 2.198 95 G HA2 -0.325 3.636 3.960 0.001 0.000 0.260 95 G HA3 -0.325 3.636 3.960 0.001 0.000 0.260 95 G C 0.686 175.589 174.900 0.005 0.000 1.025 95 G CA 0.919 46.020 45.100 0.001 0.000 0.769 95 G HN 0.495 nan 8.290 nan 0.000 0.507 96 T N -2.405 112.152 114.554 0.006 0.000 3.069 96 T HA 0.380 4.731 4.350 0.001 0.000 0.252 96 T C 1.377 176.082 174.700 0.010 0.000 1.053 96 T CA 1.123 63.227 62.100 0.007 0.000 0.964 96 T CB 0.374 69.246 68.868 0.006 0.000 1.005 96 T HN 1.248 nan 8.240 nan 0.000 0.532 97 T N -1.157 113.404 114.554 0.012 0.000 2.816 97 T HA 0.551 4.901 4.350 0.001 0.000 0.282 97 T C 1.806 176.515 174.700 0.016 0.000 0.993 97 T CA -0.035 62.074 62.100 0.015 0.000 0.994 97 T CB 0.971 69.850 68.868 0.019 0.000 1.025 97 T HN 0.092 nan 8.240 nan 0.000 0.529 98 G N -0.285 108.525 108.800 0.017 0.000 2.459 98 G HA2 -0.189 3.772 3.960 0.001 0.000 0.217 98 G HA3 -0.189 3.772 3.960 0.001 0.000 0.217 98 G C 1.541 176.451 174.900 0.016 0.000 1.183 98 G CA 0.873 45.981 45.100 0.014 0.000 0.776 98 G HN 0.745 nan 8.290 nan 0.000 0.552 99 V N 0.281 120.208 119.914 0.022 0.000 2.515 99 V HA -0.170 3.950 4.120 0.001 0.000 0.250 99 V C 2.877 178.988 176.094 0.028 0.000 1.058 99 V CA 2.183 64.501 62.300 0.028 0.000 1.064 99 V CB -0.689 31.158 31.823 0.040 0.000 0.675 99 V HN 0.485 nan 8.190 nan 0.000 0.461 100 C N -0.689 118.625 119.300 0.024 0.000 2.432 100 C HA -0.112 4.349 4.460 0.001 0.000 0.277 100 C C 2.636 177.635 174.990 0.016 0.000 1.249 100 C CA 1.338 60.368 59.018 0.019 0.000 1.725 100 C CB -0.965 26.783 27.740 0.013 0.000 2.028 100 C HN 0.503 nan 8.230 nan 0.000 0.477 101 V N 0.927 120.849 119.914 0.014 0.000 2.295 101 V HA -0.205 3.915 4.120 0.001 0.000 0.246 101 V C 2.302 178.404 176.094 0.013 0.000 1.049 101 V CA 1.848 64.155 62.300 0.012 0.000 1.024 101 V CB -0.601 31.228 31.823 0.011 0.000 0.648 101 V HN 0.549 nan 8.190 nan 0.000 0.447 102 L N -0.063 121.169 121.223 0.015 0.000 2.093 102 L HA -0.095 4.246 4.340 0.001 0.000 0.208 102 L C 2.731 179.613 176.870 0.021 0.000 1.085 102 L CA 1.396 56.245 54.840 0.016 0.000 0.755 102 L CB -0.829 41.238 42.059 0.013 0.000 0.904 102 L HN 0.354 nan 8.230 nan 0.000 0.435 103 A N 0.310 123.146 122.820 0.026 0.000 1.902 103 A HA -0.158 4.162 4.320 0.001 0.000 0.217 103 A C 2.571 180.168 177.584 0.022 0.000 1.181 103 A CA 1.684 53.739 52.037 0.030 0.000 0.623 103 A CB -0.684 18.339 19.000 0.039 0.000 0.818 103 A HN 0.381 nan 8.150 nan 0.000 0.443 104 A N -1.055 121.775 122.820 0.017 0.000 1.908 104 A HA -0.248 4.073 4.320 0.001 0.000 0.218 104 A C 2.136 179.727 177.584 0.011 0.000 1.181 104 A CA 2.199 54.243 52.037 0.012 0.000 0.627 104 A CB -0.572 18.433 19.000 0.009 0.000 0.818 104 A HN 0.515 nan 8.150 nan 0.000 0.445 105 Q N -0.482 119.325 119.800 0.012 0.000 2.135 105 Q HA -0.036 4.305 4.340 0.001 0.000 0.204 105 Q C 1.863 177.871 176.000 0.012 0.000 0.981 105 Q CA 1.925 57.735 55.803 0.012 0.000 0.856 105 Q CB -0.475 28.270 28.738 0.013 0.000 0.902 105 Q HN 0.615 nan 8.270 nan 0.000 0.425 106 A N -1.447 121.382 122.820 0.015 0.000 2.251 106 A HA 0.418 4.739 4.320 0.001 0.000 0.209 106 A C 1.354 178.945 177.584 0.010 0.000 1.187 106 A CA 0.648 52.693 52.037 0.015 0.000 0.823 106 A CB -0.442 18.570 19.000 0.020 0.000 0.846 106 A HN 0.522 nan 8.150 nan 0.000 0.486 107 G N -1.498 107.308 108.800 0.010 0.000 2.176 107 G HA2 0.092 4.052 3.960 0.001 0.000 0.252 107 G HA3 0.092 4.052 3.960 0.001 0.000 0.252 107 G C 0.315 175.220 174.900 0.008 0.000 1.024 107 G CA 0.511 45.615 45.100 0.007 0.000 0.755 107 G HN 1.543 nan 8.290 nan 0.000 0.507 108 A N -1.050 121.780 122.820 0.017 0.000 2.294 108 A HA 1.018 5.339 4.320 0.001 0.000 0.330 108 A C 0.314 177.922 177.584 0.040 0.000 1.133 108 A CA 0.703 52.757 52.037 0.027 0.000 0.836 108 A CB 1.070 20.091 19.000 0.036 0.000 1.190 108 A HN 1.720 nan 8.150 nan 0.000 0.492 109 K N 0.413 120.854 120.400 0.067 0.000 2.159 109 K HA 0.645 4.965 4.320 0.001 0.000 0.266 109 K C -0.766 175.907 176.600 0.121 0.000 0.975 109 K CA -0.553 55.773 56.287 0.064 0.000 0.865 109 K CB 1.284 33.819 32.500 0.058 0.000 1.087 109 K HN 0.862 nan 8.250 nan 0.000 0.446 110 V N 4.264 124.205 119.914 0.044 0.000 2.432 110 V HA 0.271 4.391 4.120 0.001 0.000 0.275 110 V C -0.163 175.930 176.094 -0.003 0.000 1.043 110 V CA -0.688 61.658 62.300 0.077 0.000 0.925 110 V CB 0.717 32.565 31.823 0.042 0.000 0.985 110 V HN 0.885 nan 8.190 nan 0.000 0.466 111 H N 3.658 122.787 119.070 0.098 0.000 2.581 111 H HA 0.389 4.946 4.556 0.001 0.000 0.308 111 H C -0.775 174.593 175.328 0.066 0.000 1.040 111 H CA -0.506 55.609 56.048 0.112 0.000 1.231 111 H CB 1.942 31.827 29.762 0.206 0.000 1.396 111 H HN 0.425 nan 8.280 nan 0.000 0.467 112 V N 6.319 126.289 119.914 0.093 0.000 2.406 112 V HA 0.224 4.345 4.120 0.001 0.000 0.272 112 V C 0.426 176.526 176.094 0.011 0.000 1.043 112 V CA -0.440 61.889 62.300 0.047 0.000 0.915 112 V CB 0.616 32.451 31.823 0.019 0.000 0.988 112 V HN 0.524 nan 8.190 nan 0.000 0.466 113 I N 3.847 124.410 120.570 -0.013 0.000 2.389 113 I HA 0.362 4.532 4.170 0.001 0.000 0.288 113 I C -0.306 175.776 176.117 -0.058 0.000 0.999 113 I CA -0.286 60.968 61.300 -0.077 0.000 1.129 113 I CB 1.802 39.711 38.000 -0.151 0.000 1.288 113 I HN 0.501 nan 8.210 nan 0.000 0.444 114 D N 6.064 126.422 120.400 -0.069 0.000 2.339 114 D HA 0.192 4.832 4.640 0.001 0.000 0.241 114 D C 0.684 176.932 176.300 -0.086 0.000 1.183 114 D CA -0.259 53.706 54.000 -0.058 0.000 0.859 114 D CB 1.533 42.301 40.800 -0.053 0.000 1.067 114 D HN 0.359 nan 8.370 nan 0.000 0.484 115 V N 1.542 121.416 119.914 -0.067 0.000 3.578 115 V HA 0.552 4.673 4.120 0.001 0.000 0.290 115 V C 0.992 176.976 176.094 -0.183 0.000 1.376 115 V CA 0.392 62.624 62.300 -0.114 0.000 1.083 115 V CB 0.262 32.056 31.823 -0.049 0.000 0.911 115 V HN 0.638 nan 8.190 nan 0.000 0.433 116 G N 0.674 109.438 108.800 -0.061 0.000 4.154 116 G HA2 0.181 4.141 3.960 0.001 0.000 0.228 116 G HA3 0.181 4.141 3.960 0.001 0.000 0.228 116 G C -0.408 174.539 174.900 0.079 0.000 2.157 116 G CA -0.592 44.516 45.100 0.015 0.000 1.088 116 G HN 0.319 nan 8.290 nan 0.000 0.506 117 I N 1.006 121.582 120.570 0.010 0.000 2.588 117 I HA 0.134 4.304 4.170 0.001 0.000 0.283 117 I C 0.183 176.296 176.117 -0.008 0.000 1.119 117 I CA -0.098 61.203 61.300 0.000 0.000 1.419 117 I CB 1.116 39.108 38.000 -0.013 0.000 1.394 117 I HN 0.104 nan 8.210 nan 0.000 0.562 118 D N 6.437 126.827 120.400 -0.018 0.000 2.563 118 D HA 0.562 5.202 4.640 0.001 0.000 0.222 118 D C -0.450 175.824 176.300 -0.042 0.000 1.145 118 D CA 0.100 54.084 54.000 -0.027 0.000 1.001 118 D CB 0.095 40.874 40.800 -0.035 0.000 1.049 118 D HN 0.648 nan 8.370 nan 0.000 0.515 119 A N 2.289 125.089 122.820 -0.034 0.000 2.483 119 A HA 0.416 4.737 4.320 0.001 0.000 0.294 119 A C -0.564 177.002 177.584 -0.030 0.000 1.077 119 A CA -0.875 51.141 52.037 -0.036 0.000 0.633 119 A CB 0.570 19.547 19.000 -0.039 0.000 1.318 119 A HN 0.269 nan 8.150 nan 0.000 0.455 120 E N 0.804 120.987 120.200 -0.028 0.000 2.408 120 E HA 0.352 4.703 4.350 0.001 0.000 0.259 120 E C -2.158 174.426 176.600 -0.027 0.000 1.110 120 E CA -1.292 55.093 56.400 -0.026 0.000 0.929 120 E CB 0.141 29.828 29.700 -0.022 0.000 0.971 120 E HN 0.348 nan 8.360 nan 0.000 0.438 121 P HA 0.029 nan 4.420 nan 0.000 0.267 121 P C -0.744 176.542 177.300 -0.024 0.000 1.200 121 P CA 0.501 63.584 63.100 -0.028 0.000 0.772 121 P CB 0.365 32.048 31.700 -0.029 0.000 0.855 122 I N 4.816 125.372 120.570 -0.023 0.000 2.339 122 I HA 0.290 4.460 4.170 0.001 0.000 0.290 122 I C -2.054 174.053 176.117 -0.017 0.000 0.994 122 I CA -2.412 58.877 61.300 -0.019 0.000 1.191 122 I CB 1.267 39.257 38.000 -0.017 0.000 1.343 122 I HN 0.172 nan 8.210 nan 0.000 0.458 123 P HA 0.202 nan 4.420 nan 0.000 0.268 123 P C 0.873 178.166 177.300 -0.011 0.000 1.205 123 P CA 0.308 63.401 63.100 -0.012 0.000 0.771 123 P CB 0.870 32.564 31.700 -0.010 0.000 0.858 124 G N 0.953 109.747 108.800 -0.009 0.000 2.241 124 G HA2 -0.204 3.756 3.960 0.001 0.000 0.244 124 G HA3 -0.204 3.756 3.960 0.001 0.000 0.244 124 G C -0.020 174.874 174.900 -0.010 0.000 0.998 124 G CA -0.068 45.027 45.100 -0.009 0.000 0.621 124 G HN 0.548 nan 8.290 nan 0.000 0.519 125 V N 1.982 121.888 119.914 -0.013 0.000 2.509 125 V HA 0.513 4.634 4.120 0.001 0.000 0.284 125 V C 1.185 177.264 176.094 -0.025 0.000 1.047 125 V CA -0.657 61.632 62.300 -0.017 0.000 0.952 125 V CB 1.782 33.592 31.823 -0.021 0.000 0.988 125 V HN 0.316 nan 8.190 nan 0.000 0.469 126 V N 4.438 124.332 119.914 -0.033 0.000 2.529 126 V HA 0.061 4.181 4.120 0.001 0.000 0.292 126 V C 0.574 176.613 176.094 -0.091 0.000 1.028 126 V CA -0.063 62.198 62.300 -0.064 0.000 1.074 126 V CB 0.574 32.314 31.823 -0.138 0.000 0.958 126 V HN 0.899 nan 8.190 nan 0.000 0.481 127 N N 5.824 124.477 118.700 -0.078 0.000 2.439 127 N HA 0.408 5.149 4.740 0.001 0.000 0.249 127 N C -0.212 175.235 175.510 -0.106 0.000 1.003 127 N CA -0.168 52.833 53.050 -0.083 0.000 0.942 127 N CB 0.922 39.373 38.487 -0.059 0.000 1.115 127 N HN 0.692 nan 8.380 nan 0.000 0.505 128 M N 2.863 122.386 119.600 -0.129 0.000 2.848 128 M HA 0.147 4.628 4.480 0.001 0.000 0.420 128 M C -0.259 175.937 176.300 -0.173 0.000 1.304 128 M CA -0.484 54.730 55.300 -0.144 0.000 0.844 128 M CB 0.595 33.096 32.600 -0.165 0.000 1.451 128 M HN 0.323 nan 8.290 nan 0.000 0.511 129 R N -0.363 120.038 120.500 -0.165 0.000 2.502 129 R HA 0.177 4.518 4.340 0.001 0.000 0.292 129 R C 0.504 176.623 176.300 -0.302 0.000 0.998 129 R CA -0.268 55.701 56.100 -0.218 0.000 1.056 129 R CB 0.449 30.655 30.300 -0.156 0.000 0.939 129 R HN 0.002 nan 8.270 nan 0.000 0.411 130 V N 1.810 121.397 119.914 -0.544 0.000 2.426 130 V HA 0.133 4.253 4.120 0.001 0.000 0.242 130 V C 0.968 176.790 176.094 -0.455 0.000 1.036 130 V CA 1.833 63.754 62.300 -0.633 0.000 1.044 130 V CB -0.333 30.778 31.823 -1.187 0.000 0.688 130 V HN 1.005 nan 8.190 nan 0.000 0.462 131 A N -1.217 121.327 122.820 -0.461 0.000 2.586 131 A HA 0.563 4.883 4.320 0.001 0.000 0.290 131 A C -0.597 176.992 177.584 0.007 0.000 1.086 131 A CA -0.715 51.253 52.037 -0.115 0.000 0.665 131 A CB 0.788 19.825 19.000 0.061 0.000 1.279 131 A HN 0.046 nan 8.150 nan 0.000 0.423 132 R N 0.935 121.460 120.500 0.041 0.000 3.247 132 R HA 0.412 4.752 4.340 0.001 0.000 0.212 132 R C 0.582 176.934 176.300 0.086 0.000 1.604 132 R CA 1.200 57.325 56.100 0.042 0.000 1.279 132 R CB -0.584 29.722 30.300 0.010 0.000 1.277 132 R HN 1.909 nan 8.270 nan 0.000 0.669 133 G N 0.946 109.840 108.800 0.158 0.000 2.716 133 G HA2 -0.249 3.712 3.960 0.001 0.000 0.686 133 G HA3 -0.249 3.712 3.960 0.001 0.000 0.686 133 G C 0.137 175.109 174.900 0.120 0.000 1.337 133 G CA -0.558 44.601 45.100 0.099 0.000 0.829 133 G HN 0.708 nan 8.290 nan 0.000 0.599 134 C N 0.975 120.104 119.300 -0.285 0.000 2.345 134 C HA 0.974 5.434 4.460 0.001 0.000 0.369 134 C C 1.543 176.417 174.990 -0.193 0.000 1.273 134 C CA 0.095 58.791 59.018 -0.537 0.000 2.310 134 C CB 0.824 27.886 27.740 -1.130 0.000 2.219 134 C HN 2.273 nan 8.230 nan 0.000 0.587 135 G N 1.100 109.815 108.800 -0.143 0.000 2.544 135 G HA2 0.270 4.231 3.960 0.001 0.000 0.242 135 G HA3 0.270 4.231 3.960 0.001 0.000 0.242 135 G C -0.011 174.866 174.900 -0.039 0.000 1.247 135 G CA -0.204 44.865 45.100 -0.052 0.000 0.840 135 G HN 1.024 nan 8.290 nan 0.000 0.578 136 N N 1.400 120.099 118.700 -0.001 0.000 2.406 136 N HA -0.026 4.714 4.740 0.001 0.000 0.265 136 N C 1.826 177.337 175.510 0.001 0.000 1.203 136 N CA -0.527 52.533 53.050 0.017 0.000 0.945 136 N CB 0.265 38.771 38.487 0.031 0.000 1.165 136 N HN 0.488 nan 8.380 nan 0.000 0.485 137 I N 1.288 121.857 120.570 -0.002 0.000 2.700 137 I HA -0.134 4.037 4.170 0.001 0.000 0.261 137 I C 1.581 177.690 176.117 -0.014 0.000 1.219 137 I CA 1.036 62.328 61.300 -0.015 0.000 1.463 137 I CB -0.338 37.650 38.000 -0.019 0.000 1.092 137 I HN 0.388 nan 8.210 nan 0.000 0.452 138 A N 1.734 124.549 122.820 -0.008 0.000 2.019 138 A HA -0.056 4.264 4.320 0.001 0.000 0.219 138 A C 2.196 179.773 177.584 -0.011 0.000 1.164 138 A CA 2.078 54.108 52.037 -0.012 0.000 0.644 138 A CB -0.643 18.350 19.000 -0.011 0.000 0.805 138 A HN 0.607 nan 8.150 nan 0.000 0.449 139 V N -5.403 114.508 119.914 -0.006 0.000 3.432 139 V HA 0.659 4.779 4.120 0.001 0.000 0.298 139 V C 0.581 176.671 176.094 -0.007 0.000 1.464 139 V CA 0.417 62.714 62.300 -0.006 0.000 1.046 139 V CB -0.416 31.407 31.823 -0.001 0.000 0.887 139 V HN 0.979 nan 8.190 nan 0.000 0.441 140 G N 0.320 109.114 108.800 -0.010 0.000 2.340 140 G HA2 0.477 4.437 3.960 0.001 0.000 0.299 140 G HA3 0.477 4.437 3.960 0.001 0.000 0.299 140 G C -3.580 171.309 174.900 -0.017 0.000 1.291 140 G CA -0.395 44.698 45.100 -0.011 0.000 0.841 140 G HN 0.057 nan 8.290 nan 0.000 0.500 141 P HA 0.386 nan 4.420 nan 0.000 0.274 141 P C 0.802 178.081 177.300 -0.035 0.000 1.231 141 P CA 0.630 63.716 63.100 -0.023 0.000 0.790 141 P CB 1.486 33.178 31.700 -0.013 0.000 0.951 142 A N 3.269 126.055 122.820 -0.057 0.000 1.930 142 A HA 0.040 4.361 4.320 0.001 0.000 0.217 142 A C 1.257 178.771 177.584 -0.117 0.000 1.175 142 A CA 1.725 53.692 52.037 -0.117 0.000 0.627 142 A CB -0.725 18.184 19.000 -0.151 0.000 0.815 142 A HN 0.759 nan 8.150 nan 0.000 0.443 143 M N -3.525 116.055 119.600 -0.033 0.000 3.472 143 M HA 0.448 4.928 4.480 0.001 0.000 0.293 143 M C -0.569 175.761 176.300 0.049 0.000 1.316 143 M CA -0.320 55.010 55.300 0.050 0.000 0.857 143 M CB 1.286 33.979 32.600 0.156 0.000 1.708 143 M HN 0.156 nan 8.290 nan 0.000 0.505 144 S N -0.060 115.681 115.700 0.068 0.000 2.646 144 S HA 0.458 4.929 4.470 0.001 0.000 0.276 144 S C 0.672 175.299 174.600 0.045 0.000 1.222 144 S CA -0.601 57.626 58.200 0.044 0.000 1.014 144 S CB 2.043 65.266 63.200 0.038 0.000 0.991 144 S HN 0.888 nan 8.310 nan 0.000 0.533 145 R N -0.040 120.478 120.500 0.031 0.000 2.105 145 R HA -0.077 4.264 4.340 0.001 0.000 0.239 145 R C 1.582 177.899 176.300 0.029 0.000 1.135 145 R CA 1.268 57.385 56.100 0.029 0.000 0.967 145 R CB -0.556 29.756 30.300 0.020 0.000 0.861 145 R HN 0.674 nan 8.270 nan 0.000 0.442 146 L N 0.783 122.020 121.223 0.025 0.000 2.046 146 L HA -0.160 4.180 4.340 0.001 0.000 0.208 146 L C 2.335 179.217 176.870 0.020 0.000 1.077 146 L CA 1.662 56.513 54.840 0.018 0.000 0.747 146 L CB -1.354 40.712 42.059 0.011 0.000 0.896 146 L HN 0.260 nan 8.230 nan 0.000 0.432 147 Q N -0.652 119.168 119.800 0.035 0.000 2.084 147 Q HA -0.153 4.188 4.340 0.001 0.000 0.202 147 Q C 2.368 178.400 176.000 0.053 0.000 0.978 147 Q CA 1.732 57.559 55.803 0.040 0.000 0.844 147 Q CB -0.137 28.653 28.738 0.088 0.000 0.898 147 Q HN 0.542 nan 8.270 nan 0.000 0.426 148 A N 1.211 124.074 122.820 0.071 0.000 1.877 148 A HA -0.244 4.076 4.320 0.001 0.000 0.216 148 A C 1.828 179.436 177.584 0.040 0.000 1.186 148 A CA 1.594 53.673 52.037 0.071 0.000 0.620 148 A CB -0.457 18.583 19.000 0.067 0.000 0.822 148 A HN 0.341 nan 8.150 nan 0.000 0.443 149 E N -0.262 119.955 120.200 0.028 0.000 2.077 149 E HA -0.133 4.218 4.350 0.001 0.000 0.193 149 E C 2.334 178.937 176.600 0.004 0.000 0.989 149 E CA 0.990 57.399 56.400 0.015 0.000 0.800 149 E CB -0.310 29.397 29.700 0.012 0.000 0.746 149 E HN 0.616 nan 8.360 nan 0.000 0.452 150 A N 1.218 124.038 122.820 -0.001 0.000 1.902 150 A HA -0.173 4.147 4.320 0.001 0.000 0.217 150 A C 2.175 179.746 177.584 -0.022 0.000 1.181 150 A CA 1.078 53.106 52.037 -0.014 0.000 0.623 150 A CB -0.540 18.447 19.000 -0.022 0.000 0.818 150 A HN 0.211 nan 8.150 nan 0.000 0.443 151 L N -0.204 121.007 121.223 -0.021 0.000 2.046 151 L HA -0.090 4.250 4.340 0.001 0.000 0.208 151 L C 2.319 179.180 176.870 -0.016 0.000 1.077 151 L CA 1.522 56.344 54.840 -0.029 0.000 0.747 151 L CB -0.475 41.570 42.059 -0.023 0.000 0.896 151 L HN 0.415 nan 8.230 nan 0.000 0.432 152 L N -1.571 119.652 121.223 -0.001 0.000 2.013 152 L HA -0.274 4.067 4.340 0.001 0.000 0.212 152 L C 2.480 179.342 176.870 -0.014 0.000 1.073 152 L CA 0.962 55.799 54.840 -0.004 0.000 0.753 152 L CB -0.668 41.392 42.059 0.003 0.000 0.890 152 L HN 0.303 nan 8.230 nan 0.000 0.432 153 L N -0.024 121.191 121.223 -0.013 0.000 1.994 153 L HA -0.243 4.098 4.340 0.001 0.000 0.208 153 L C 2.539 179.401 176.870 -0.012 0.000 1.071 153 L CA 1.801 56.632 54.840 -0.015 0.000 0.745 153 L CB -0.925 41.127 42.059 -0.012 0.000 0.892 153 L HN 0.273 nan 8.230 nan 0.000 0.431 154 E N -0.981 119.210 120.200 -0.014 0.000 2.038 154 E HA -0.192 4.158 4.350 0.001 0.000 0.195 154 E C 2.167 178.773 176.600 0.010 0.000 1.000 154 E CA 1.734 58.129 56.400 -0.008 0.000 0.803 154 E CB -0.015 29.666 29.700 -0.032 0.000 0.750 154 E HN 0.235 nan 8.360 nan 0.000 0.448 155 V N 0.186 120.094 119.914 -0.011 0.000 2.343 155 V HA -0.234 3.887 4.120 0.001 0.000 0.247 155 V C 2.400 178.501 176.094 0.013 0.000 1.051 155 V CA 1.781 64.081 62.300 -0.000 0.000 1.036 155 V CB -0.536 31.269 31.823 -0.029 0.000 0.654 155 V HN 0.261 nan 8.190 nan 0.000 0.451 156 S N -0.386 115.300 115.700 -0.023 0.000 2.365 156 S HA -0.280 4.191 4.470 0.001 0.000 0.225 156 S C 2.467 177.033 174.600 -0.057 0.000 1.039 156 S CA 2.264 60.428 58.200 -0.059 0.000 1.033 156 S CB -0.397 62.771 63.200 -0.052 0.000 0.887 156 S HN 0.720 nan 8.310 nan 0.000 0.447 157 R N 0.208 120.698 120.500 -0.017 0.000 2.073 157 R HA -0.072 4.269 4.340 0.001 0.000 0.234 157 R C 1.992 178.291 176.300 -0.003 0.000 1.134 157 R CA 2.065 58.157 56.100 -0.012 0.000 0.952 157 R CB -1.899 28.405 30.300 0.007 0.000 0.850 157 R HN 0.663 nan 8.270 nan 0.000 0.433 158 Y N 2.060 122.313 120.300 -0.078 0.000 2.165 158 Y HA -0.238 4.312 4.550 0.001 0.000 0.286 158 Y C 2.595 178.430 175.900 -0.108 0.000 1.155 158 Y CA 2.594 60.649 58.100 -0.074 0.000 1.164 158 Y CB -0.358 38.063 38.460 -0.065 0.000 0.978 158 Y HN 0.333 nan 8.280 nan 0.000 0.513 159 T N -0.810 113.697 114.554 -0.079 0.000 2.674 159 T HA -0.265 4.086 4.350 0.001 0.000 0.265 159 T C 2.076 176.600 174.700 -0.294 0.000 1.039 159 T CA 1.618 63.542 62.100 -0.293 0.000 1.150 159 T CB -1.110 67.521 68.868 -0.396 0.000 0.864 159 T HN 0.500 nan 8.240 nan 0.000 0.427 160 C N 1.773 120.955 119.300 -0.197 0.000 2.429 160 C HA -0.047 4.414 4.460 0.001 0.000 0.277 160 C C 3.155 178.097 174.990 -0.080 0.000 1.262 160 C CA 0.949 59.898 59.018 -0.114 0.000 1.733 160 C CB -1.430 26.253 27.740 -0.095 0.000 2.010 160 C HN 0.814 nan 8.230 nan 0.000 0.483 161 D N -0.123 120.201 120.400 -0.127 0.000 2.149 161 D HA -0.138 4.503 4.640 0.001 0.000 0.198 161 D C 1.798 178.014 176.300 -0.139 0.000 0.990 161 D CA 1.515 55.435 54.000 -0.134 0.000 0.839 161 D CB -0.536 40.160 40.800 -0.173 0.000 0.948 161 D HN 0.574 nan 8.370 nan 0.000 0.460 162 L N -0.211 120.909 121.223 -0.173 0.000 2.131 162 L HA 0.013 4.354 4.340 0.001 0.000 0.210 162 L C 3.345 180.228 176.870 0.021 0.000 1.092 162 L CA 1.015 55.799 54.840 -0.092 0.000 0.759 162 L CB -0.313 41.724 42.059 -0.036 0.000 0.903 162 L HN 0.362 nan 8.230 nan 0.000 0.435 163 A N -0.642 122.238 122.820 0.100 0.000 1.933 163 A HA -0.266 4.055 4.320 0.001 0.000 0.218 163 A C 2.262 179.852 177.584 0.009 0.000 1.175 163 A CA 1.489 53.576 52.037 0.083 0.000 0.628 163 A CB -0.514 18.554 19.000 0.114 0.000 0.814 163 A HN 0.446 nan 8.150 nan 0.000 0.444 164 Q N -1.171 118.624 119.800 -0.009 0.000 2.364 164 Q HA -0.181 4.160 4.340 0.001 0.000 0.209 164 Q C 1.891 177.877 176.000 -0.022 0.000 0.977 164 Q CA 1.426 57.218 55.803 -0.019 0.000 0.885 164 Q CB -0.159 28.562 28.738 -0.028 0.000 0.941 164 Q HN 0.696 nan 8.270 nan 0.000 0.464 165 R N -0.524 119.961 120.500 -0.026 0.000 2.466 165 R HA 0.271 4.611 4.340 0.001 0.000 0.279 165 R C 1.167 177.451 176.300 -0.027 0.000 0.976 165 R CA 0.887 56.973 56.100 -0.024 0.000 1.081 165 R CB -0.344 29.942 30.300 -0.025 0.000 1.215 165 R HN 0.428 nan 8.270 nan 0.000 0.546 166 G N -1.018 107.762 108.800 -0.033 0.000 2.194 166 G HA2 -0.210 3.751 3.960 0.001 0.000 0.236 166 G HA3 -0.210 3.751 3.960 0.001 0.000 0.236 166 G C 0.344 175.196 174.900 -0.081 0.000 0.987 166 G CA 0.083 45.156 45.100 -0.046 0.000 0.635 166 G HN 0.685 nan 8.290 nan 0.000 0.520 167 V N 2.039 121.888 119.914 -0.108 0.000 2.572 167 V HA 0.463 4.583 4.120 0.001 0.000 0.291 167 V C 1.642 177.553 176.094 -0.306 0.000 1.039 167 V CA 1.454 63.611 62.300 -0.238 0.000 1.055 167 V CB 1.277 32.906 31.823 -0.323 0.000 0.969 167 V HN 0.800 nan 8.190 nan 0.000 0.482 168 T N 1.811 116.168 114.554 -0.328 0.000 3.004 168 T HA 0.336 4.686 4.350 0.001 0.000 0.266 168 T C -0.216 174.299 174.700 -0.308 0.000 0.986 168 T CA -0.082 61.871 62.100 -0.246 0.000 0.902 168 T CB 0.259 69.056 68.868 -0.117 0.000 1.118 168 T HN 0.295 nan 8.240 nan 0.000 0.522 169 L N 1.246 122.185 121.223 -0.473 0.000 2.439 169 L HA 0.742 5.083 4.340 0.001 0.000 0.270 169 L C -1.946 174.640 176.870 -0.472 0.000 0.972 169 L CA -1.291 53.355 54.840 -0.323 0.000 0.836 169 L CB 1.404 43.383 42.059 -0.132 0.000 1.255 169 L HN 0.117 nan 8.230 nan 0.000 0.404 170 F N 2.491 122.460 119.950 0.032 0.000 2.483 170 F HA 0.870 5.398 4.527 0.001 0.000 0.329 170 F C 0.984 176.817 175.800 0.055 0.000 1.064 170 F CA -0.389 57.631 58.000 0.034 0.000 0.986 170 F CB 2.263 41.275 39.000 0.020 0.000 1.218 170 F HN 0.578 nan 8.300 nan 0.000 0.484 171 G N 0.500 109.461 108.800 0.269 0.000 2.591 171 G HA2 0.572 4.532 3.960 0.001 0.000 0.306 171 G HA3 0.572 4.532 3.960 0.001 0.000 0.306 171 G C -2.211 172.798 174.900 0.181 0.000 1.334 171 G CA -0.797 44.416 45.100 0.189 0.000 0.981 171 G HN 0.606 nan 8.290 nan 0.000 0.491 172 V N 0.942 120.942 119.914 0.142 0.000 2.604 172 V HA 0.988 5.108 4.120 0.001 0.000 0.305 172 V C 0.310 176.460 176.094 0.093 0.000 1.043 172 V CA 0.458 62.823 62.300 0.109 0.000 0.888 172 V CB 1.745 33.619 31.823 0.084 0.000 0.995 172 V HN 1.346 nan 8.190 nan 0.000 0.429 173 G N 4.525 113.374 108.800 0.081 0.000 2.682 173 G HA2 0.774 4.735 3.960 0.001 0.000 0.290 173 G HA3 0.774 4.735 3.960 0.001 0.000 0.290 173 G C -1.668 173.269 174.900 0.062 0.000 1.425 173 G CA -0.396 44.747 45.100 0.071 0.000 0.807 173 G HN 0.917 nan 8.290 nan 0.000 0.482 174 E N -1.500 118.735 120.200 0.059 0.000 2.446 174 E HA 0.806 5.156 4.350 0.001 0.000 0.276 174 E C -1.644 174.996 176.600 0.067 0.000 0.969 174 E CA -1.126 55.313 56.400 0.064 0.000 0.800 174 E CB 2.356 32.095 29.700 0.066 0.000 1.341 174 E HN 0.869 nan 8.360 nan 0.000 0.460 175 L N -0.084 121.186 121.223 0.079 0.000 2.661 175 L HA 0.790 5.130 4.340 0.001 0.000 0.263 175 L C -1.275 175.661 176.870 0.109 0.000 0.956 175 L CA 0.466 55.353 54.840 0.079 0.000 0.918 175 L CB 1.875 43.969 42.059 0.058 0.000 1.280 175 L HN 0.905 nan 8.230 nan 0.000 0.416 176 G N 5.557 114.436 108.800 0.132 0.000 2.193 176 G HA2 0.397 4.358 3.960 0.001 0.000 0.305 176 G HA3 0.397 4.358 3.960 0.001 0.000 0.305 176 G C -1.034 173.977 174.900 0.185 0.000 1.427 176 G CA -0.848 44.378 45.100 0.209 0.000 1.137 176 G HN 0.273 nan 8.290 nan 0.000 0.576 177 M N 1.696 121.406 119.600 0.183 0.000 2.251 177 M HA 0.375 4.855 4.480 0.001 0.000 0.343 177 M C 1.390 177.851 176.300 0.268 0.000 1.245 177 M CA 1.098 56.531 55.300 0.221 0.000 1.061 177 M CB 0.234 32.974 32.600 0.233 0.000 1.723 177 M HN 1.921 nan 8.290 nan 0.000 0.449 178 A N 3.086 126.007 122.820 0.169 0.000 3.384 178 A HA -0.241 4.080 4.320 0.001 0.000 0.260 178 A C 1.138 178.603 177.584 -0.199 0.000 1.168 178 A CA 1.169 53.228 52.037 0.037 0.000 1.253 178 A CB -2.409 16.691 19.000 0.167 0.000 1.122 178 A HN 0.926 nan 8.150 nan 0.000 0.934 179 N N 0.898 119.426 118.700 -0.287 0.000 2.453 179 N HA -0.094 4.646 4.740 0.001 0.000 0.183 179 N C 1.243 176.651 175.510 -0.171 0.000 1.041 179 N CA 2.291 55.074 53.050 -0.444 0.000 0.900 179 N CB -1.537 36.742 38.487 -0.346 0.000 0.961 179 N HN 1.125 nan 8.380 nan 0.000 0.443 180 T N -4.678 109.845 114.554 -0.051 0.000 3.072 180 T HA -0.018 4.332 4.350 0.001 0.000 0.266 180 T C 1.568 176.306 174.700 0.063 0.000 1.127 180 T CA 1.249 63.392 62.100 0.070 0.000 1.107 180 T CB -0.755 68.175 68.868 0.103 0.000 0.910 180 T HN 0.125 nan 8.240 nan 0.000 0.513 181 T N 2.870 117.406 114.554 -0.031 0.000 2.698 181 T HA 0.038 4.389 4.350 0.001 0.000 0.260 181 T C -0.504 174.181 174.700 -0.024 0.000 1.044 181 T CA 1.197 63.281 62.100 -0.027 0.000 1.149 181 T CB -1.126 67.707 68.868 -0.059 0.000 0.864 181 T HN 0.388 nan 8.240 nan 0.000 0.419 182 P HA -0.012 nan 4.420 nan 0.000 0.216 182 P C 1.374 178.650 177.300 -0.040 0.000 1.150 182 P CA 1.270 64.342 63.100 -0.046 0.000 0.837 182 P CB -0.249 31.429 31.700 -0.037 0.000 0.786 183 A N 0.597 123.387 122.820 -0.050 0.000 1.908 183 A HA -0.114 4.207 4.320 0.001 0.000 0.218 183 A C 2.474 180.021 177.584 -0.062 0.000 1.181 183 A CA 2.382 54.345 52.037 -0.123 0.000 0.627 183 A CB -1.579 17.299 19.000 -0.202 0.000 0.818 183 A HN 0.227 nan 8.150 nan 0.000 0.445 184 A N -0.211 122.695 122.820 0.142 0.000 1.902 184 A HA 0.160 4.480 4.320 0.001 0.000 0.217 184 A C 2.512 180.142 177.584 0.077 0.000 1.181 184 A CA 2.113 54.284 52.037 0.223 0.000 0.623 184 A CB -1.029 18.093 19.000 0.204 0.000 0.818 184 A HN 1.082 nan 8.150 nan 0.000 0.443 185 A N -0.554 122.274 122.820 0.014 0.000 1.883 185 A HA -0.160 4.160 4.320 0.001 0.000 0.217 185 A C 2.282 179.819 177.584 -0.079 0.000 1.186 185 A CA 1.896 53.913 52.037 -0.034 0.000 0.624 185 A CB -0.555 18.416 19.000 -0.048 0.000 0.822 185 A HN 0.534 nan 8.150 nan 0.000 0.444 186 M N -0.866 118.685 119.600 -0.081 0.000 2.080 186 M HA -0.155 4.325 4.480 0.001 0.000 0.260 186 M C 2.177 178.450 176.300 -0.046 0.000 1.068 186 M CA 1.604 56.827 55.300 -0.128 0.000 1.109 186 M CB -0.492 32.103 32.600 -0.007 0.000 1.342 186 M HN 0.277 nan 8.290 nan 0.000 0.405 187 V N -0.415 119.517 119.914 0.030 0.000 2.287 187 V HA -0.301 3.819 4.120 0.001 0.000 0.248 187 V C 2.501 178.614 176.094 0.032 0.000 1.053 187 V CA 2.247 64.593 62.300 0.077 0.000 1.027 187 V CB -0.836 31.050 31.823 0.105 0.000 0.646 187 V HN 0.567 nan 8.190 nan 0.000 0.447 188 S N -0.447 115.257 115.700 0.007 0.000 2.359 188 S HA -0.191 4.280 4.470 0.001 0.000 0.224 188 S C 1.976 176.538 174.600 -0.063 0.000 1.035 188 S CA 2.138 60.326 58.200 -0.021 0.000 1.018 188 S CB -0.271 62.919 63.200 -0.016 0.000 0.876 188 S HN 0.326 nan 8.310 nan 0.000 0.448 189 V N 0.890 120.724 119.914 -0.133 0.000 2.295 189 V HA -0.081 4.039 4.120 0.001 0.000 0.246 189 V C 2.216 178.201 176.094 -0.181 0.000 1.049 189 V CA 1.937 64.109 62.300 -0.214 0.000 1.024 189 V CB -0.934 30.670 31.823 -0.365 0.000 0.648 189 V HN 0.485 nan 8.190 nan 0.000 0.447 190 F N 1.160 121.073 119.950 -0.062 0.000 2.186 190 F HA -0.108 4.420 4.527 0.001 0.000 0.299 190 F C 2.606 178.341 175.800 -0.110 0.000 1.090 190 F CA 1.704 59.663 58.000 -0.067 0.000 1.307 190 F CB -1.060 37.900 39.000 -0.066 0.000 1.019 190 F HN 0.335 nan 8.300 nan 0.000 0.489 191 T N -3.647 110.896 114.554 -0.019 0.000 3.060 191 T HA 0.358 4.708 4.350 0.001 0.000 0.249 191 T C 1.633 176.267 174.700 -0.111 0.000 1.079 191 T CA 0.449 62.371 62.100 -0.295 0.000 1.013 191 T CB -0.110 68.330 68.868 -0.713 0.000 0.975 191 T HN 0.412 nan 8.240 nan 0.000 0.518 192 G N 1.037 109.813 108.800 -0.040 0.000 2.198 192 G HA2 -0.238 3.723 3.960 0.001 0.000 0.260 192 G HA3 -0.238 3.723 3.960 0.001 0.000 0.260 192 G C 0.059 174.954 174.900 -0.008 0.000 1.025 192 G CA 0.259 45.352 45.100 -0.011 0.000 0.769 192 G HN 0.694 nan 8.290 nan 0.000 0.507 193 S N -0.535 115.150 115.700 -0.025 0.000 2.585 193 S HA 0.462 4.932 4.470 0.001 0.000 0.277 193 S C 0.229 174.829 174.600 0.001 0.000 1.241 193 S CA -0.333 57.865 58.200 -0.003 0.000 1.041 193 S CB 1.385 64.584 63.200 -0.002 0.000 0.987 193 S HN 0.496 nan 8.310 nan 0.000 0.512 194 D N 1.364 121.769 120.400 0.007 0.000 2.399 194 D HA 0.339 4.979 4.640 0.001 0.000 0.241 194 D C 1.064 177.367 176.300 0.005 0.000 1.133 194 D CA 0.211 54.213 54.000 0.003 0.000 0.890 194 D CB 0.801 41.603 40.800 0.004 0.000 1.201 194 D HN 0.469 nan 8.370 nan 0.000 0.432 195 A N 3.414 126.234 122.820 0.000 0.000 1.978 195 A HA -0.185 4.136 4.320 0.001 0.000 0.220 195 A C 2.207 179.792 177.584 0.002 0.000 1.170 195 A CA 2.511 54.550 52.037 0.003 0.000 0.636 195 A CB -1.219 17.778 19.000 -0.005 0.000 0.810 195 A HN 0.673 nan 8.150 nan 0.000 0.448 196 K N 0.172 120.571 120.400 -0.003 0.000 2.152 196 K HA -0.175 4.145 4.320 0.001 0.000 0.206 196 K C 1.698 178.294 176.600 -0.005 0.000 1.048 196 K CA 1.880 58.163 56.287 -0.007 0.000 0.933 196 K CB -0.818 31.678 32.500 -0.007 0.000 0.721 196 K HN 0.787 nan 8.250 nan 0.000 0.447 197 E N -0.027 120.176 120.200 0.004 0.000 2.208 197 E HA -0.057 4.294 4.350 0.001 0.000 0.193 197 E C 1.748 178.353 176.600 0.009 0.000 0.988 197 E CA 1.329 57.734 56.400 0.009 0.000 0.828 197 E CB 0.191 29.904 29.700 0.022 0.000 0.763 197 E HN 0.551 nan 8.360 nan 0.000 0.478 198 V N -2.699 117.226 119.914 0.018 0.000 3.477 198 V HA 0.214 4.335 4.120 0.001 0.000 0.297 198 V C 0.499 176.583 176.094 -0.017 0.000 1.433 198 V CA -0.461 61.858 62.300 0.032 0.000 1.052 198 V CB 0.564 32.471 31.823 0.141 0.000 0.895 198 V HN -0.170 nan 8.190 nan 0.000 0.438 199 V N 2.751 122.649 119.914 -0.026 0.000 2.408 199 V HA 0.759 4.880 4.120 0.001 0.000 0.267 199 V C 1.113 177.151 176.094 -0.092 0.000 1.047 199 V CA 0.720 62.995 62.300 -0.041 0.000 0.937 199 V CB 0.438 32.249 31.823 -0.020 0.000 0.999 199 V HN 0.547 nan 8.190 nan 0.000 0.472 200 G N 2.838 111.552 108.800 -0.142 0.000 2.753 200 G HA2 0.570 4.530 3.960 0.001 0.000 0.285 200 G HA3 0.570 4.530 3.960 0.001 0.000 0.285 200 G C 0.789 175.634 174.900 -0.091 0.000 1.344 200 G CA 0.045 45.059 45.100 -0.144 0.000 1.050 200 G HN 0.755 nan 8.290 nan 0.000 0.532 201 I N -0.646 119.878 120.570 -0.077 0.000 3.428 201 I HA 0.435 4.606 4.170 0.001 0.000 0.286 201 I C 2.095 178.188 176.117 -0.041 0.000 1.287 201 I CA 1.241 62.510 61.300 -0.052 0.000 1.396 201 I CB -1.556 36.420 38.000 -0.041 0.000 1.062 201 I HN 1.749 nan 8.210 nan 0.000 0.471 202 G N 0.595 109.368 108.800 -0.045 0.000 2.634 202 G HA2 0.012 3.972 3.960 0.001 0.000 0.309 202 G HA3 0.012 3.972 3.960 0.001 0.000 0.309 202 G C 0.932 175.831 174.900 -0.002 0.000 1.265 202 G CA 0.792 45.882 45.100 -0.017 0.000 0.998 202 G HN 2.268 nan 8.290 nan 0.000 0.551 203 A N 0.628 123.454 122.820 0.010 0.000 3.004 203 A HA 0.530 4.851 4.320 0.001 0.000 0.286 203 A C 1.021 178.611 177.584 0.011 0.000 1.632 203 A CA 0.919 52.968 52.037 0.020 0.000 1.339 203 A CB -0.926 18.097 19.000 0.039 0.000 1.136 203 A HN 1.543 nan 8.150 nan 0.000 0.577 204 N N -0.701 118.000 118.700 0.002 0.000 2.740 204 N HA -0.159 4.581 4.740 0.001 0.000 0.248 204 N C -0.331 175.172 175.510 -0.012 0.000 1.062 204 N CA 0.785 53.833 53.050 -0.003 0.000 0.704 204 N CB -1.458 37.033 38.487 0.005 0.000 0.968 204 N HN 0.645 nan 8.380 nan 0.000 0.547 205 L N 1.326 122.536 121.223 -0.022 0.000 2.455 205 L HA 0.288 4.629 4.340 0.001 0.000 0.272 205 L C -1.598 175.252 176.870 -0.033 0.000 1.174 205 L CA -0.812 54.007 54.840 -0.035 0.000 0.869 205 L CB 0.180 42.210 42.059 -0.048 0.000 1.130 205 L HN -0.012 nan 8.230 nan 0.000 0.474 206 P HA 0.143 nan 4.420 nan 0.000 0.268 206 P C -2.214 175.067 177.300 -0.031 0.000 1.205 206 P CA -0.782 62.301 63.100 -0.028 0.000 0.771 206 P CB -0.251 31.433 31.700 -0.027 0.000 0.858 207 P HA -0.247 nan 4.420 nan 0.000 0.217 207 P C 1.870 179.154 177.300 -0.028 0.000 1.148 207 P CA 2.163 65.247 63.100 -0.027 0.000 0.828 207 P CB -0.262 31.425 31.700 -0.023 0.000 0.783 208 S N -0.459 115.225 115.700 -0.027 0.000 2.356 208 S HA -0.151 4.319 4.470 0.001 0.000 0.223 208 S C 2.332 176.912 174.600 -0.034 0.000 1.032 208 S CA 2.184 60.368 58.200 -0.027 0.000 1.005 208 S CB -1.377 61.808 63.200 -0.025 0.000 0.867 208 S HN 0.462 nan 8.310 nan 0.000 0.449 209 R N 1.161 121.637 120.500 -0.041 0.000 2.293 209 R HA 0.188 4.528 4.340 0.001 0.000 0.219 209 R C 2.099 178.368 176.300 -0.052 0.000 1.091 209 R CA 1.316 57.385 56.100 -0.052 0.000 1.004 209 R CB -1.477 28.784 30.300 -0.064 0.000 0.865 209 R HN 0.627 nan 8.270 nan 0.000 0.469 210 I N 1.944 122.488 120.570 -0.044 0.000 2.118 210 I HA -0.270 3.900 4.170 0.001 0.000 0.241 210 I C 1.614 177.707 176.117 -0.040 0.000 1.070 210 I CA 1.700 62.974 61.300 -0.043 0.000 1.327 210 I CB -1.157 36.821 38.000 -0.037 0.000 1.034 210 I HN 0.287 nan 8.210 nan 0.000 0.405 211 D N 0.735 121.114 120.400 -0.035 0.000 2.157 211 D HA -0.262 4.378 4.640 0.001 0.000 0.191 211 D C 1.950 178.229 176.300 -0.035 0.000 1.004 211 D CA 1.802 55.784 54.000 -0.031 0.000 0.854 211 D CB -0.536 40.248 40.800 -0.027 0.000 0.936 211 D HN 0.378 nan 8.370 nan 0.000 0.446 212 N N 0.676 119.351 118.700 -0.042 0.000 2.120 212 N HA -0.171 4.569 4.740 0.001 0.000 0.188 212 N C 1.546 177.026 175.510 -0.050 0.000 1.024 212 N CA 1.409 54.431 53.050 -0.047 0.000 0.852 212 N CB -0.021 38.432 38.487 -0.057 0.000 1.003 212 N HN 0.070 nan 8.380 nan 0.000 0.424 213 K N -0.273 120.094 120.400 -0.054 0.000 2.063 213 K HA -0.101 4.220 4.320 0.001 0.000 0.208 213 K C 1.694 178.271 176.600 -0.038 0.000 1.048 213 K CA 1.354 57.609 56.287 -0.053 0.000 0.928 213 K CB -0.138 32.330 32.500 -0.055 0.000 0.713 213 K HN 0.045 nan 8.250 nan 0.000 0.442 214 V N 1.385 121.279 119.914 -0.033 0.000 2.343 214 V HA -0.264 3.857 4.120 0.001 0.000 0.247 214 V C 2.471 178.551 176.094 -0.024 0.000 1.051 214 V CA 2.507 64.792 62.300 -0.025 0.000 1.036 214 V CB -1.098 30.712 31.823 -0.022 0.000 0.654 214 V HN 0.670 nan 8.190 nan 0.000 0.451 215 D N -0.413 119.971 120.400 -0.027 0.000 2.123 215 D HA -0.183 4.457 4.640 0.001 0.000 0.196 215 D C 2.142 178.426 176.300 -0.027 0.000 0.992 215 D CA 1.862 55.847 54.000 -0.026 0.000 0.833 215 D CB -0.538 40.246 40.800 -0.027 0.000 0.954 215 D HN 0.271 nan 8.370 nan 0.000 0.455 216 V N 0.548 120.443 119.914 -0.032 0.000 2.287 216 V HA -0.210 3.910 4.120 0.001 0.000 0.248 216 V C 2.979 179.056 176.094 -0.028 0.000 1.053 216 V CA 1.632 63.913 62.300 -0.032 0.000 1.027 216 V CB -0.304 31.494 31.823 -0.041 0.000 0.646 216 V HN 0.523 nan 8.190 nan 0.000 0.447 217 V N -0.137 119.761 119.914 -0.026 0.000 2.343 217 V HA -0.270 3.850 4.120 0.001 0.000 0.247 217 V C 2.596 178.675 176.094 -0.026 0.000 1.051 217 V CA 2.120 64.406 62.300 -0.023 0.000 1.036 217 V CB -0.809 31.005 31.823 -0.014 0.000 0.654 217 V HN 0.477 nan 8.190 nan 0.000 0.451 218 R N -0.207 120.279 120.500 -0.023 0.000 2.073 218 R HA -0.149 4.191 4.340 0.001 0.000 0.234 218 R C 2.556 178.841 176.300 -0.025 0.000 1.134 218 R CA 1.660 57.745 56.100 -0.024 0.000 0.952 218 R CB -0.386 29.902 30.300 -0.020 0.000 0.850 218 R HN 0.450 nan 8.270 nan 0.000 0.433 219 R N 0.334 120.820 120.500 -0.023 0.000 2.081 219 R HA -0.102 4.238 4.340 0.001 0.000 0.235 219 R C 2.377 178.662 176.300 -0.025 0.000 1.131 219 R CA 1.429 57.516 56.100 -0.022 0.000 0.960 219 R CB -0.425 29.863 30.300 -0.020 0.000 0.856 219 R HN 0.235 nan 8.270 nan 0.000 0.436 220 A N 1.119 123.923 122.820 -0.027 0.000 1.883 220 A HA -0.185 4.136 4.320 0.001 0.000 0.217 220 A C 2.146 179.707 177.584 -0.038 0.000 1.186 220 A CA 1.468 53.487 52.037 -0.031 0.000 0.624 220 A CB -0.538 18.442 19.000 -0.033 0.000 0.822 220 A HN 0.212 nan 8.150 nan 0.000 0.444 221 I N -0.489 120.056 120.570 -0.041 0.000 2.202 221 I HA -0.227 3.944 4.170 0.001 0.000 0.242 221 I C 2.998 179.091 176.117 -0.040 0.000 1.091 221 I CA 0.951 62.221 61.300 -0.049 0.000 1.368 221 I CB -0.437 37.531 38.000 -0.053 0.000 1.058 221 I HN 0.350 nan 8.210 nan 0.000 0.410 222 A N 1.254 124.055 122.820 -0.032 0.000 1.865 222 A HA -0.200 4.120 4.320 0.001 0.000 0.217 222 A C 2.344 179.914 177.584 -0.024 0.000 1.191 222 A CA 1.675 53.697 52.037 -0.026 0.000 0.623 222 A CB -0.914 18.073 19.000 -0.021 0.000 0.826 222 A HN 0.367 nan 8.150 nan 0.000 0.444 223 I N -0.120 120.436 120.570 -0.023 0.000 2.226 223 I HA -0.249 3.922 4.170 0.001 0.000 0.245 223 I C 2.031 178.135 176.117 -0.022 0.000 1.100 223 I CA 1.370 62.658 61.300 -0.020 0.000 1.374 223 I CB -0.368 37.621 38.000 -0.018 0.000 1.057 223 I HN 0.405 nan 8.210 nan 0.000 0.413 224 N N 0.062 118.745 118.700 -0.028 0.000 2.395 224 N HA -0.074 4.667 4.740 0.001 0.000 0.175 224 N C -0.015 175.475 175.510 -0.034 0.000 1.029 224 N CA 0.351 53.382 53.050 -0.031 0.000 0.897 224 N CB 0.154 38.618 38.487 -0.038 0.000 0.991 224 N HN 0.212 nan 8.380 nan 0.000 0.441 225 Q N 0.135 119.912 119.800 -0.038 0.000 2.453 225 Q HA -0.113 4.227 4.340 0.001 0.000 0.330 225 Q C -2.438 173.534 176.000 -0.048 0.000 1.417 225 Q CA 0.448 56.228 55.803 -0.039 0.000 0.902 225 Q CB -1.743 26.978 28.738 -0.027 0.000 1.154 225 Q HN 0.410 nan 8.270 nan 0.000 0.395 226 P HA 0.091 nan 4.420 nan 0.000 0.275 226 P C 0.055 177.305 177.300 -0.084 0.000 1.228 226 P CA -0.183 62.867 63.100 -0.084 0.000 0.786 226 P CB 0.615 32.235 31.700 -0.133 0.000 0.927 227 N N 3.642 122.305 118.700 -0.063 0.000 2.420 227 N HA 0.164 4.904 4.740 0.001 0.000 0.249 227 N C -1.688 173.796 175.510 -0.044 0.000 1.033 227 N CA -2.538 50.488 53.050 -0.040 0.000 0.944 227 N CB 0.386 38.867 38.487 -0.011 0.000 1.113 227 N HN 0.115 nan 8.380 nan 0.000 0.502 228 P HA -0.156 nan 4.420 nan 0.000 0.219 228 P C 0.957 178.335 177.300 0.130 0.000 1.146 228 P CA 1.451 64.535 63.100 -0.027 0.000 0.808 228 P CB 0.138 31.835 31.700 -0.006 0.000 0.779 229 R N -0.185 120.367 120.500 0.087 0.000 2.313 229 R HA 0.025 4.365 4.340 0.001 0.000 0.199 229 R C 0.758 177.120 176.300 0.103 0.000 0.958 229 R CA 0.910 57.071 56.100 0.100 0.000 1.047 229 R CB -1.198 29.139 30.300 0.061 0.000 0.955 229 R HN 0.133 nan 8.270 nan 0.000 0.481 230 D N -0.868 119.593 120.400 0.100 0.000 2.438 230 D HA 0.306 4.947 4.640 0.001 0.000 0.257 230 D C 1.285 177.666 176.300 0.134 0.000 1.148 230 D CA -0.059 53.995 54.000 0.090 0.000 0.902 230 D CB 0.864 41.692 40.800 0.047 0.000 1.062 230 D HN 0.086 nan 8.370 nan 0.000 0.518 231 G N 2.824 111.745 108.800 0.201 0.000 2.469 231 G HA2 -0.229 3.731 3.960 0.001 0.000 0.220 231 G HA3 -0.229 3.731 3.960 0.001 0.000 0.220 231 G C 1.555 176.561 174.900 0.177 0.000 1.136 231 G CA 0.506 45.781 45.100 0.291 0.000 0.759 231 G HN 0.594 nan 8.290 nan 0.000 0.562 232 I N 0.426 121.056 120.570 0.101 0.000 2.439 232 I HA -0.070 4.101 4.170 0.001 0.000 0.251 232 I C 2.339 178.487 176.117 0.051 0.000 1.139 232 I CA 1.146 62.487 61.300 0.069 0.000 1.438 232 I CB -0.151 37.877 38.000 0.048 0.000 1.085 232 I HN 0.121 nan 8.210 nan 0.000 0.427 233 D N 0.795 121.221 120.400 0.042 0.000 2.097 233 D HA -0.157 4.484 4.640 0.001 0.000 0.195 233 D C 2.188 178.480 176.300 -0.014 0.000 0.989 233 D CA 1.336 55.343 54.000 0.012 0.000 0.827 233 D CB 0.141 40.944 40.800 0.005 0.000 0.966 233 D HN 0.042 nan 8.370 nan 0.000 0.456 234 V N 0.461 120.358 119.914 -0.029 0.000 2.261 234 V HA -0.230 3.891 4.120 0.001 0.000 0.246 234 V C 2.704 178.766 176.094 -0.053 0.000 1.047 234 V CA 1.401 63.631 62.300 -0.116 0.000 1.015 234 V CB -0.650 30.980 31.823 -0.322 0.000 0.642 234 V HN 0.299 nan 8.190 nan 0.000 0.446 235 L N 0.940 122.180 121.223 0.029 0.000 2.013 235 L HA -0.227 4.114 4.340 0.001 0.000 0.212 235 L C 2.769 179.647 176.870 0.014 0.000 1.073 235 L CA 2.154 57.019 54.840 0.042 0.000 0.753 235 L CB -0.674 41.430 42.059 0.076 0.000 0.890 235 L HN 0.593 nan 8.230 nan 0.000 0.432 236 S N -0.953 114.757 115.700 0.015 0.000 2.383 236 S HA -0.169 4.302 4.470 0.001 0.000 0.227 236 S C 1.938 176.529 174.600 -0.015 0.000 1.026 236 S CA 0.818 59.024 58.200 0.011 0.000 0.981 236 S CB -0.152 63.062 63.200 0.023 0.000 0.818 236 S HN 0.364 nan 8.310 nan 0.000 0.472 237 K N 0.317 120.701 120.400 -0.026 0.000 2.044 237 K HA 0.200 4.520 4.320 0.001 0.000 0.204 237 K C 1.200 177.772 176.600 -0.047 0.000 1.045 237 K CA 1.233 57.498 56.287 -0.037 0.000 0.951 237 K CB 0.015 32.488 32.500 -0.044 0.000 0.738 237 K HN 0.238 nan 8.250 nan 0.000 0.443 238 V N 0.317 120.196 119.914 -0.057 0.000 3.276 238 V HA 0.174 4.295 4.120 0.001 0.000 0.319 238 V C 0.680 176.748 176.094 -0.043 0.000 1.427 238 V CA -0.045 62.221 62.300 -0.057 0.000 1.102 238 V CB 0.597 32.373 31.823 -0.078 0.000 1.020 238 V HN 0.345 nan 8.190 nan 0.000 0.456 239 G N 0.037 108.817 108.800 -0.032 0.000 2.882 239 G HA2 0.724 4.684 3.960 0.001 0.000 0.164 239 G HA3 0.724 4.684 3.960 0.001 0.000 0.164 239 G C -0.010 174.887 174.900 -0.005 0.000 1.429 239 G CA -0.018 45.079 45.100 -0.006 0.000 1.059 239 G HN 0.610 nan 8.290 nan 0.000 0.581 240 G N -2.624 106.172 108.800 -0.008 0.000 2.623 240 G HA2 0.438 4.398 3.960 0.001 0.000 0.290 240 G HA3 0.438 4.398 3.960 0.001 0.000 0.290 240 G C 0.091 174.929 174.900 -0.103 0.000 1.437 240 G CA -0.629 44.393 45.100 -0.130 0.000 0.798 240 G HN 0.299 nan 8.290 nan 0.000 0.488 241 F N 0.365 120.265 119.950 -0.083 0.000 2.126 241 F HA -0.102 4.425 4.527 0.001 0.000 0.299 241 F C 2.745 178.524 175.800 -0.036 0.000 1.096 241 F CA 1.452 59.411 58.000 -0.068 0.000 1.255 241 F CB 0.132 39.071 39.000 -0.102 0.000 0.997 241 F HN 0.535 nan 8.300 nan 0.000 0.479 242 D N 0.590 121.077 120.400 0.146 0.000 2.117 242 D HA -0.171 4.470 4.640 0.001 0.000 0.197 242 D C 2.006 178.365 176.300 0.098 0.000 0.987 242 D CA 1.061 55.134 54.000 0.121 0.000 0.829 242 D CB -0.909 39.978 40.800 0.145 0.000 0.961 242 D HN 0.099 nan 8.370 nan 0.000 0.460 243 L N 0.659 121.943 121.223 0.101 0.000 2.046 243 L HA -0.085 4.256 4.340 0.001 0.000 0.208 243 L C 2.743 179.650 176.870 0.061 0.000 1.077 243 L CA 0.733 55.614 54.840 0.067 0.000 0.747 243 L CB -1.073 41.023 42.059 0.061 0.000 0.896 243 L HN 0.030 nan 8.230 nan 0.000 0.432 244 V N -0.028 119.934 119.914 0.080 0.000 2.255 244 V HA -0.246 3.874 4.120 0.001 0.000 0.247 244 V C 2.629 178.755 176.094 0.052 0.000 1.051 244 V CA 1.916 64.262 62.300 0.076 0.000 1.018 244 V CB -1.353 30.538 31.823 0.115 0.000 0.641 244 V HN 0.558 nan 8.190 nan 0.000 0.445 245 G N -0.778 108.055 108.800 0.056 0.000 2.469 245 G HA2 -0.311 3.650 3.960 0.001 0.000 0.219 245 G HA3 -0.311 3.650 3.960 0.001 0.000 0.219 245 G C 1.619 176.527 174.900 0.013 0.000 1.150 245 G CA 1.347 46.460 45.100 0.022 0.000 0.763 245 G HN 0.441 nan 8.290 nan 0.000 0.561 246 M N 0.331 119.945 119.600 0.024 0.000 2.108 246 M HA -0.086 4.395 4.480 0.001 0.000 0.261 246 M C 2.803 179.105 176.300 0.004 0.000 1.066 246 M CA 1.843 57.153 55.300 0.017 0.000 1.107 246 M CB -0.714 31.899 32.600 0.022 0.000 1.356 246 M HN 0.154 nan 8.290 nan 0.000 0.406 247 T N 0.286 114.845 114.554 0.008 0.000 2.720 247 T HA -0.122 4.228 4.350 0.001 0.000 0.268 247 T C 1.811 176.502 174.700 -0.016 0.000 1.037 247 T CA 1.649 63.748 62.100 -0.001 0.000 1.144 247 T CB -0.828 68.048 68.868 0.013 0.000 0.864 247 T HN 0.660 nan 8.240 nan 0.000 0.444 248 G N 0.809 109.600 108.800 -0.015 0.000 2.432 248 G HA2 -0.151 3.809 3.960 0.001 0.000 0.219 248 G HA3 -0.151 3.809 3.960 0.001 0.000 0.219 248 G C 1.684 176.545 174.900 -0.066 0.000 1.135 248 G CA 0.701 45.781 45.100 -0.033 0.000 0.767 248 G HN 0.439 nan 8.290 nan 0.000 0.550 249 V N 0.969 120.843 119.914 -0.066 0.000 2.343 249 V HA -0.199 3.922 4.120 0.001 0.000 0.247 249 V C 2.888 178.890 176.094 -0.153 0.000 1.051 249 V CA 2.064 64.289 62.300 -0.125 0.000 1.036 249 V CB -0.367 31.406 31.823 -0.084 0.000 0.654 249 V HN 0.390 nan 8.190 nan 0.000 0.451 250 M N -0.785 118.769 119.600 -0.078 0.000 2.117 250 M HA -0.154 4.327 4.480 0.001 0.000 0.262 250 M C 2.137 178.391 176.300 -0.078 0.000 1.065 250 M CA 1.924 57.192 55.300 -0.053 0.000 1.114 250 M CB -0.450 32.143 32.600 -0.013 0.000 1.361 250 M HN 0.255 nan 8.290 nan 0.000 0.408 251 L N -0.732 120.446 121.223 -0.077 0.000 2.093 251 L HA -0.073 4.268 4.340 0.001 0.000 0.208 251 L C 2.702 179.495 176.870 -0.128 0.000 1.085 251 L CA 1.184 55.974 54.840 -0.082 0.000 0.755 251 L CB -1.287 40.739 42.059 -0.056 0.000 0.904 251 L HN 0.405 nan 8.230 nan 0.000 0.435 252 G N -0.170 108.538 108.800 -0.154 0.000 2.421 252 G HA2 -0.234 3.727 3.960 0.001 0.000 0.216 252 G HA3 -0.234 3.727 3.960 0.001 0.000 0.216 252 G C 1.791 176.536 174.900 -0.258 0.000 1.171 252 G CA 0.811 45.794 45.100 -0.196 0.000 0.775 252 G HN 0.445 nan 8.290 nan 0.000 0.543 253 A N 1.131 123.761 122.820 -0.317 0.000 1.902 253 A HA 0.281 4.602 4.320 0.001 0.000 0.217 253 A C 2.812 180.215 177.584 -0.302 0.000 1.181 253 A CA 2.245 54.113 52.037 -0.281 0.000 0.623 253 A CB -0.771 18.120 19.000 -0.181 0.000 0.818 253 A HN 0.765 nan 8.150 nan 0.000 0.443 254 A N -0.077 122.527 122.820 -0.360 0.000 1.877 254 A HA -0.152 4.169 4.320 0.001 0.000 0.216 254 A C 2.177 179.411 177.584 -0.583 0.000 1.186 254 A CA 2.151 53.770 52.037 -0.697 0.000 0.620 254 A CB -0.468 18.338 19.000 -0.323 0.000 0.822 254 A HN 0.461 nan 8.150 nan 0.000 0.443 255 R N -0.220 120.100 120.500 -0.300 0.000 2.105 255 R HA -0.121 4.220 4.340 0.001 0.000 0.239 255 R C 1.777 177.967 176.300 -0.184 0.000 1.135 255 R CA 2.136 58.118 56.100 -0.197 0.000 0.967 255 R CB -1.567 28.654 30.300 -0.131 0.000 0.861 255 R HN 0.459 nan 8.270 nan 0.000 0.442 256 C N 0.072 119.258 119.300 -0.190 0.000 2.539 256 C HA 0.314 4.775 4.460 0.001 0.000 0.271 256 C C 1.219 176.140 174.990 -0.115 0.000 1.412 256 C CA 0.695 59.645 59.018 -0.114 0.000 1.729 256 C CB -1.498 26.205 27.740 -0.063 0.000 1.739 256 C HN 0.787 nan 8.230 nan 0.000 0.570 257 G N 0.960 109.593 108.800 -0.278 0.000 2.221 257 G HA2 -0.241 3.719 3.960 0.001 0.000 0.265 257 G HA3 -0.241 3.719 3.960 0.001 0.000 0.265 257 G C -0.204 174.691 174.900 -0.009 0.000 1.041 257 G CA 0.333 45.291 45.100 -0.235 0.000 0.807 257 G HN 0.540 nan 8.290 nan 0.000 0.502 258 L N 0.176 121.366 121.223 -0.055 0.000 2.319 258 L HA 0.656 4.996 4.340 0.001 0.000 0.267 258 L C -1.957 175.071 176.870 0.263 0.000 1.011 258 L CA -2.733 52.205 54.840 0.164 0.000 0.818 258 L CB 2.416 44.622 42.059 0.245 0.000 1.316 258 L HN -0.090 nan 8.230 nan 0.000 0.432 259 P HA 0.242 nan 4.420 nan 0.000 0.282 259 P C -1.287 176.179 177.300 0.277 0.000 1.249 259 P CA -0.332 62.923 63.100 0.258 0.000 0.806 259 P CB 1.614 33.412 31.700 0.164 0.000 0.984 260 V N 3.469 123.528 119.914 0.242 0.000 2.531 260 V HA 0.331 4.451 4.120 0.001 0.000 0.301 260 V C 0.266 176.468 176.094 0.179 0.000 1.034 260 V CA -0.743 61.695 62.300 0.230 0.000 0.865 260 V CB 1.689 33.617 31.823 0.176 0.000 0.995 260 V HN 0.385 nan 8.190 nan 0.000 0.424 261 L N 5.148 126.477 121.223 0.176 0.000 2.276 261 L HA 0.461 4.801 4.340 0.001 0.000 0.286 261 L C 0.087 177.053 176.870 0.160 0.000 1.061 261 L CA -0.170 54.770 54.840 0.165 0.000 0.807 261 L CB 1.090 43.246 42.059 0.162 0.000 1.177 261 L HN 0.475 nan 8.230 nan 0.000 0.429 262 L N 2.206 123.523 121.223 0.158 0.000 2.476 262 L HA 0.146 4.486 4.340 0.001 0.000 0.255 262 L C 0.377 177.364 176.870 0.195 0.000 1.218 262 L CA 0.123 55.061 54.840 0.163 0.000 0.819 262 L CB 0.641 42.811 42.059 0.185 0.000 1.119 262 L HN 0.670 nan 8.230 nan 0.000 0.485 263 D N -0.688 119.814 120.400 0.169 0.000 3.305 263 D HA 0.310 4.951 4.640 0.001 0.000 0.221 263 D C 0.301 176.684 176.300 0.139 0.000 1.187 263 D CA 0.427 54.553 54.000 0.210 0.000 1.276 263 D CB 0.279 41.164 40.800 0.142 0.000 0.924 263 D HN 0.520 nan 8.370 nan 0.000 0.189 264 G N -1.035 107.731 108.800 -0.058 0.000 3.039 264 G HA2 0.203 4.164 3.960 0.001 0.000 0.159 264 G HA3 0.203 4.164 3.960 0.001 0.000 0.159 264 G C 0.587 174.777 174.900 -1.184 0.000 1.284 264 G CA -0.247 44.564 45.100 -0.480 0.000 0.996 264 G HN 0.368 nan 8.290 nan 0.000 0.592 265 F N -0.215 119.149 119.950 -0.976 0.000 2.063 265 F HA -0.153 4.375 4.527 0.001 0.000 0.298 265 F C 2.522 178.074 175.800 -0.414 0.000 1.109 265 F CA 1.294 58.858 58.000 -0.727 0.000 1.212 265 F CB 0.121 38.967 39.000 -0.257 0.000 0.973 265 F HN 0.028 nan 8.300 nan 0.000 0.480 266 L N 0.219 121.263 121.223 -0.299 0.000 2.042 266 L HA -0.242 4.098 4.340 0.001 0.000 0.210 266 L C 2.805 179.529 176.870 -0.243 0.000 1.076 266 L CA 2.286 56.971 54.840 -0.258 0.000 0.749 266 L CB -1.700 40.308 42.059 -0.084 0.000 0.893 266 L HN 0.404 nan 8.230 nan 0.000 0.432 267 S N -1.259 114.305 115.700 -0.227 0.000 2.402 267 S HA -0.201 4.270 4.470 0.001 0.000 0.229 267 S C 2.032 176.616 174.600 -0.027 0.000 1.021 267 S CA 0.725 58.864 58.200 -0.101 0.000 0.974 267 S CB -0.787 62.398 63.200 -0.025 0.000 0.800 267 S HN 0.506 nan 8.310 nan 0.000 0.484 268 Y N 1.965 122.180 120.300 -0.141 0.000 2.181 268 Y HA -0.084 4.466 4.550 0.001 0.000 0.288 268 Y C 3.183 178.966 175.900 -0.195 0.000 1.146 268 Y CA 0.588 58.592 58.100 -0.160 0.000 1.164 268 Y CB -0.598 37.769 38.460 -0.154 0.000 0.982 268 Y HN 0.284 nan 8.280 nan 0.000 0.515 269 S N 0.456 116.056 115.700 -0.166 0.000 2.359 269 S HA -0.268 4.203 4.470 0.001 0.000 0.224 269 S C 2.319 176.894 174.600 -0.041 0.000 1.035 269 S CA 1.187 59.298 58.200 -0.149 0.000 1.018 269 S CB -0.585 62.459 63.200 -0.260 0.000 0.876 269 S HN 0.542 nan 8.310 nan 0.000 0.448 270 A N 1.242 124.034 122.820 -0.046 0.000 1.972 270 A HA 0.145 4.465 4.320 0.001 0.000 0.219 270 A C 2.301 179.864 177.584 -0.035 0.000 1.169 270 A CA 1.648 53.675 52.037 -0.015 0.000 0.635 270 A CB -0.904 18.092 19.000 -0.007 0.000 0.810 270 A HN 0.518 nan 8.150 nan 0.000 0.446 271 A N -0.316 122.485 122.820 -0.033 0.000 1.929 271 A HA 0.049 4.369 4.320 0.001 0.000 0.216 271 A C 2.121 179.623 177.584 -0.136 0.000 1.176 271 A CA 1.266 53.274 52.037 -0.048 0.000 0.628 271 A CB -0.524 18.474 19.000 -0.004 0.000 0.816 271 A HN 0.457 nan 8.150 nan 0.000 0.444 272 L N -0.666 120.439 121.223 -0.197 0.000 2.042 272 L HA -0.230 4.110 4.340 0.001 0.000 0.210 272 L C 3.113 179.550 176.870 -0.722 0.000 1.076 272 L CA 1.174 55.756 54.840 -0.431 0.000 0.749 272 L CB -0.535 41.259 42.059 -0.441 0.000 0.893 272 L HN 0.442 nan 8.230 nan 0.000 0.432 273 A N -0.079 122.420 122.820 -0.535 0.000 1.877 273 A HA -0.187 4.133 4.320 0.001 0.000 0.216 273 A C 2.532 180.010 177.584 -0.177 0.000 1.186 273 A CA 1.799 53.645 52.037 -0.319 0.000 0.620 273 A CB -0.818 18.221 19.000 0.066 0.000 0.822 273 A HN 0.404 nan 8.150 nan 0.000 0.443 274 A N -1.025 121.723 122.820 -0.121 0.000 1.908 274 A HA -0.195 4.125 4.320 0.001 0.000 0.218 274 A C 2.271 179.806 177.584 -0.083 0.000 1.181 274 A CA 1.772 53.767 52.037 -0.071 0.000 0.627 274 A CB -1.286 17.688 19.000 -0.044 0.000 0.818 274 A HN 0.620 nan 8.150 nan 0.000 0.445 275 C N -1.361 117.864 119.300 -0.126 0.000 2.432 275 C HA -0.018 4.443 4.460 0.001 0.000 0.280 275 C C 2.764 177.687 174.990 -0.112 0.000 1.353 275 C CA 1.260 60.216 59.018 -0.104 0.000 1.766 275 C CB -0.951 26.721 27.740 -0.113 0.000 1.924 275 C HN 0.755 nan 8.230 nan 0.000 0.509 276 Q N 0.961 120.653 119.800 -0.179 0.000 2.123 276 Q HA 0.044 4.385 4.340 0.001 0.000 0.199 276 Q C 1.840 177.818 176.000 -0.037 0.000 0.966 276 Q CA 1.592 57.319 55.803 -0.126 0.000 0.845 276 Q CB -0.301 28.322 28.738 -0.192 0.000 0.907 276 Q HN 0.659 nan 8.270 nan 0.000 0.439 277 I N -0.408 120.141 120.570 -0.034 0.000 2.406 277 I HA 0.010 4.180 4.170 0.001 0.000 0.249 277 I C 0.286 176.400 176.117 -0.005 0.000 1.122 277 I CA 0.739 62.037 61.300 -0.002 0.000 1.431 277 I CB 0.151 38.153 38.000 0.003 0.000 1.087 277 I HN 0.143 nan 8.210 nan 0.000 0.424 278 A N 0.079 122.891 122.820 -0.014 0.000 2.611 278 A HA 0.457 4.778 4.320 0.001 0.000 0.282 278 A C -2.199 175.385 177.584 -0.000 0.000 1.114 278 A CA -0.857 51.179 52.037 -0.002 0.000 0.800 278 A CB 0.356 19.357 19.000 0.002 0.000 1.325 278 A HN -0.132 nan 8.150 nan 0.000 0.411 279 P HA -0.123 nan 4.420 nan 0.000 0.220 279 P C 1.628 178.939 177.300 0.018 0.000 1.148 279 P CA 1.788 64.886 63.100 -0.003 0.000 0.803 279 P CB 0.249 31.945 31.700 -0.007 0.000 0.782 280 A N -0.586 122.256 122.820 0.037 0.000 2.186 280 A HA -0.121 4.200 4.320 0.001 0.000 0.219 280 A C 2.196 179.871 177.584 0.152 0.000 1.159 280 A CA 1.248 53.331 52.037 0.078 0.000 0.680 280 A CB -1.550 17.499 19.000 0.082 0.000 0.787 280 A HN 0.080 nan 8.150 nan 0.000 0.467 281 V N -0.355 119.627 119.914 0.114 0.000 2.548 281 V HA -0.189 3.932 4.120 0.001 0.000 0.249 281 V C 2.571 178.771 176.094 0.176 0.000 1.055 281 V CA 1.956 64.356 62.300 0.167 0.000 1.065 281 V CB -0.718 31.144 31.823 0.064 0.000 0.681 281 V HN 0.627 nan 8.190 nan 0.000 0.462 282 R N 1.679 122.218 120.500 0.065 0.000 2.133 282 R HA -0.167 4.173 4.340 0.001 0.000 0.245 282 R C -0.320 175.964 176.300 -0.026 0.000 1.137 282 R CA 2.537 58.642 56.100 0.009 0.000 0.947 282 R CB -1.986 28.299 30.300 -0.025 0.000 0.865 282 R HN 0.433 nan 8.270 nan 0.000 0.437 283 P HA -0.097 nan 4.420 nan 0.000 0.228 283 P C 0.396 177.489 177.300 -0.344 0.000 1.151 283 P CA 1.190 64.139 63.100 -0.251 0.000 0.770 283 P CB -0.162 31.317 31.700 -0.367 0.000 0.786 284 Y N -0.797 119.510 120.300 0.011 0.000 2.517 284 Y HA 0.141 4.692 4.550 0.001 0.000 0.281 284 Y C 1.457 177.381 175.900 0.040 0.000 1.125 284 Y CA -0.135 57.981 58.100 0.027 0.000 1.283 284 Y CB -0.445 38.032 38.460 0.028 0.000 1.042 284 Y HN -0.156 nan 8.280 nan 0.000 0.547 285 L N 1.645 122.943 121.223 0.125 0.000 2.349 285 L HA 0.328 4.669 4.340 0.001 0.000 0.275 285 L C -0.502 176.411 176.870 0.072 0.000 1.115 285 L CA -0.126 54.771 54.840 0.095 0.000 0.820 285 L CB 0.882 42.972 42.059 0.052 0.000 1.135 285 L HN -0.021 nan 8.230 nan 0.000 0.445 286 I N 4.095 124.724 120.570 0.099 0.000 2.478 286 I HA 0.336 4.507 4.170 0.001 0.000 0.287 286 I C -2.272 173.912 176.117 0.112 0.000 1.042 286 I CA -2.043 59.330 61.300 0.121 0.000 1.067 286 I CB 2.388 40.495 38.000 0.178 0.000 1.233 286 I HN 0.366 nan 8.210 nan 0.000 0.431 287 P HA 0.178 nan 4.420 nan 0.000 0.274 287 P C -0.029 177.346 177.300 0.125 0.000 1.237 287 P CA -0.183 62.913 63.100 -0.008 0.000 0.793 287 P CB 1.508 33.082 31.700 -0.210 0.000 0.977 288 S N 0.308 116.122 115.700 0.190 0.000 3.036 288 S HA 0.140 4.611 4.470 0.001 0.000 0.194 288 S C 0.782 175.589 174.600 0.344 0.000 0.797 288 S CA -0.023 58.368 58.200 0.319 0.000 0.822 288 S CB -0.685 62.718 63.200 0.339 0.000 0.810 288 S HN 0.758 nan 8.310 nan 0.000 0.629 289 H N -0.274 118.903 119.070 0.179 0.000 2.812 289 H HA 0.611 5.168 4.556 0.001 0.000 0.355 289 H C -1.869 173.569 175.328 0.185 0.000 1.207 289 H CA -1.340 54.818 56.048 0.183 0.000 1.217 289 H CB 0.790 30.657 29.762 0.174 0.000 1.874 289 H HN 0.343 nan 8.280 nan 0.000 0.581 290 F N 2.205 122.063 119.950 -0.152 0.000 2.351 290 F HA 0.228 4.755 4.527 0.001 0.000 0.362 290 F C 0.715 176.421 175.800 -0.156 0.000 1.131 290 F CA -0.498 57.356 58.000 -0.245 0.000 1.187 290 F CB 0.255 38.950 39.000 -0.509 0.000 1.434 290 F HN 0.606 nan 8.300 nan 0.000 0.553 291 S N 3.860 119.602 115.700 0.069 0.000 2.558 291 S HA 0.204 4.675 4.470 0.001 0.000 0.293 291 S C 1.306 176.047 174.600 0.235 0.000 1.292 291 S CA 0.124 58.400 58.200 0.127 0.000 1.063 291 S CB 0.667 63.874 63.200 0.011 0.000 0.831 291 S HN 0.809 nan 8.310 nan 0.000 0.499 292 A N 3.301 126.215 122.820 0.157 0.000 2.252 292 A HA 0.180 4.501 4.320 0.001 0.000 0.207 292 A C 0.705 178.298 177.584 0.015 0.000 1.194 292 A CA 0.250 52.334 52.037 0.080 0.000 0.809 292 A CB -0.459 18.576 19.000 0.058 0.000 0.814 292 A HN 0.890 nan 8.150 nan 0.000 0.482 293 E N 0.407 120.593 120.200 -0.024 0.000 2.360 293 E HA 0.189 4.539 4.350 0.001 0.000 0.269 293 E C 1.205 177.671 176.600 -0.224 0.000 1.022 293 E CA -0.031 56.249 56.400 -0.199 0.000 0.887 293 E CB 0.763 30.222 29.700 -0.403 0.000 0.990 293 E HN 0.312 nan 8.360 nan 0.000 0.426 294 K N 2.974 123.230 120.400 -0.239 0.000 2.059 294 K HA -0.189 4.132 4.320 0.001 0.000 0.212 294 K C 1.385 177.892 176.600 -0.155 0.000 1.050 294 K CA 1.924 58.114 56.287 -0.162 0.000 0.927 294 K CB -0.480 31.938 32.500 -0.137 0.000 0.714 294 K HN 0.632 nan 8.250 nan 0.000 0.447 295 G N -0.649 107.941 108.800 -0.350 0.000 2.956 295 G HA2 0.062 4.023 3.960 0.001 0.000 0.207 295 G HA3 0.062 4.023 3.960 0.001 0.000 0.207 295 G C 1.264 176.250 174.900 0.142 0.000 1.162 295 G CA 0.465 45.498 45.100 -0.112 0.000 0.796 295 G HN 0.445 nan 8.290 nan 0.000 0.527 296 A N 1.120 123.999 122.820 0.099 0.000 1.883 296 A HA -0.000 4.320 4.320 0.001 0.000 0.217 296 A C 2.728 180.412 177.584 0.166 0.000 1.186 296 A CA 2.584 54.830 52.037 0.347 0.000 0.624 296 A CB -0.771 18.459 19.000 0.384 0.000 0.822 296 A HN 0.526 nan 8.150 nan 0.000 0.444 297 R N -0.168 120.472 120.500 0.233 0.000 2.091 297 R HA -0.082 4.258 4.340 0.001 0.000 0.238 297 R C 2.077 178.445 176.300 0.113 0.000 1.136 297 R CA 1.923 58.148 56.100 0.207 0.000 0.959 297 R CB -1.468 29.002 30.300 0.283 0.000 0.856 297 R HN 0.659 nan 8.270 nan 0.000 0.437 298 I N 0.497 121.158 120.570 0.152 0.000 2.163 298 I HA -0.173 3.998 4.170 0.001 0.000 0.240 298 I C 3.140 179.385 176.117 0.214 0.000 1.081 298 I CA 1.363 62.776 61.300 0.189 0.000 1.353 298 I CB -0.386 37.700 38.000 0.144 0.000 1.054 298 I HN 0.463 nan 8.210 nan 0.000 0.407 299 A N 0.819 123.740 122.820 0.169 0.000 1.908 299 A HA -0.198 4.122 4.320 0.001 0.000 0.218 299 A C 2.314 179.879 177.584 -0.032 0.000 1.181 299 A CA 1.648 53.755 52.037 0.117 0.000 0.627 299 A CB -0.997 18.155 19.000 0.254 0.000 0.818 299 A HN 0.399 nan 8.150 nan 0.000 0.445 300 L N -0.988 120.108 121.223 -0.212 0.000 2.093 300 L HA -0.179 4.162 4.340 0.001 0.000 0.208 300 L C 3.090 179.843 176.870 -0.196 0.000 1.085 300 L CA 0.957 55.557 54.840 -0.399 0.000 0.755 300 L CB -0.496 41.165 42.059 -0.663 0.000 0.904 300 L HN 0.452 nan 8.230 nan 0.000 0.435 301 A N -0.926 121.853 122.820 -0.069 0.000 1.902 301 A HA -0.225 4.096 4.320 0.001 0.000 0.217 301 A C 2.098 179.594 177.584 -0.147 0.000 1.181 301 A CA 1.350 53.342 52.037 -0.074 0.000 0.623 301 A CB -0.806 18.182 19.000 -0.020 0.000 0.818 301 A HN 0.455 nan 8.150 nan 0.000 0.443 302 H N -0.747 118.283 119.070 -0.067 0.000 2.457 302 H HA 0.040 4.597 4.556 0.001 0.000 0.294 302 H C 1.569 176.844 175.328 -0.088 0.000 1.064 302 H CA 1.331 57.345 56.048 -0.056 0.000 1.330 302 H CB 0.021 29.767 29.762 -0.026 0.000 1.395 302 H HN 0.402 nan 8.280 nan 0.000 0.541 303 L N 0.082 121.282 121.223 -0.038 0.000 2.558 303 L HA 0.013 4.353 4.340 0.001 0.000 0.225 303 L C 0.690 177.491 176.870 -0.115 0.000 1.128 303 L CA -0.032 54.751 54.840 -0.094 0.000 0.868 303 L CB 0.246 42.217 42.059 -0.146 0.000 1.006 303 L HN -0.009 nan 8.230 nan 0.000 0.454 304 S N 0.654 116.279 115.700 -0.125 0.000 3.706 304 S HA -0.187 4.284 4.470 0.001 0.000 0.363 304 S C 0.073 174.594 174.600 -0.132 0.000 0.999 304 S CA 0.784 58.912 58.200 -0.119 0.000 1.143 304 S CB -1.087 62.055 63.200 -0.096 0.000 0.902 304 S HN 0.378 nan 8.310 nan 0.000 0.476 305 M N 0.845 120.337 119.600 -0.180 0.000 2.465 305 M HA 0.545 5.025 4.480 0.001 0.000 0.316 305 M C -0.064 176.091 176.300 -0.243 0.000 1.121 305 M CA -0.033 55.138 55.300 -0.214 0.000 0.934 305 M CB 2.084 34.522 32.600 -0.271 0.000 1.692 305 M HN 0.299 nan 8.290 nan 0.000 0.444 306 E N 3.606 123.672 120.200 -0.223 0.000 2.207 306 E HA 0.575 4.926 4.350 0.001 0.000 0.250 306 E C -2.971 173.476 176.600 -0.256 0.000 0.890 306 E CA -1.939 54.359 56.400 -0.170 0.000 0.749 306 E CB 0.567 30.225 29.700 -0.069 0.000 1.193 306 E HN 0.357 nan 8.360 nan 0.000 0.423 307 P HA 0.138 nan 4.420 nan 0.000 0.269 307 P C -0.015 177.237 177.300 -0.081 0.000 1.217 307 P CA -0.120 62.850 63.100 -0.217 0.000 0.783 307 P CB 0.523 32.164 31.700 -0.097 0.000 0.898 308 Y N -0.245 120.170 120.300 0.190 0.000 2.314 308 Y HA 0.086 4.637 4.550 0.001 0.000 0.294 308 Y C 1.012 177.072 175.900 0.267 0.000 1.119 308 Y CA 0.698 58.913 58.100 0.191 0.000 1.179 308 Y CB -0.267 38.274 38.460 0.135 0.000 1.025 308 Y HN 0.125 nan 8.280 nan 0.000 0.541 309 L N 0.671 122.176 121.223 0.469 0.000 2.282 309 L HA 0.274 4.614 4.340 0.001 0.000 0.288 309 L C -1.149 176.028 176.870 0.512 0.000 1.033 309 L CA -0.932 54.168 54.840 0.432 0.000 0.807 309 L CB 0.581 42.850 42.059 0.350 0.000 1.209 309 L HN 0.106 nan 8.230 nan 0.000 0.423 310 H N 5.597 124.783 119.070 0.193 0.000 2.683 310 H HA 0.406 4.963 4.556 0.001 0.000 0.270 310 H C 0.322 175.727 175.328 0.128 0.000 1.201 310 H CA -0.295 55.847 56.048 0.156 0.000 1.277 310 H CB 0.862 30.668 29.762 0.072 0.000 1.400 310 H HN 0.396 nan 8.280 nan 0.000 0.504 311 M N 0.836 120.570 119.600 0.222 0.000 2.300 311 M HA 0.302 4.782 4.480 0.001 0.000 0.313 311 M C 1.047 177.419 176.300 0.120 0.000 0.988 311 M CA 0.150 55.541 55.300 0.151 0.000 1.012 311 M CB -0.049 32.619 32.600 0.113 0.000 1.586 311 M HN 0.622 nan 8.290 nan 0.000 0.562 312 A N 1.392 124.291 122.820 0.132 0.000 2.832 312 A HA -0.220 4.100 4.320 0.001 0.000 0.280 312 A C 0.323 177.975 177.584 0.114 0.000 1.464 312 A CA 0.803 52.901 52.037 0.100 0.000 0.804 312 A CB -2.218 16.815 19.000 0.055 0.000 1.020 312 A HN 0.554 nan 8.150 nan 0.000 0.563 313 M N -0.942 118.761 119.600 0.173 0.000 2.255 313 M HA 0.487 4.967 4.480 0.001 0.000 0.336 313 M C 1.357 177.768 176.300 0.185 0.000 1.135 313 M CA 0.642 56.016 55.300 0.124 0.000 1.145 313 M CB 0.767 33.354 32.600 -0.022 0.000 1.473 313 M HN 0.526 nan 8.290 nan 0.000 0.462 314 R N 1.380 121.948 120.500 0.114 0.000 2.490 314 R HA 0.149 4.489 4.340 0.001 0.000 0.410 314 R C -0.014 176.330 176.300 0.074 0.000 0.876 314 R CA -0.250 55.915 56.100 0.107 0.000 1.061 314 R CB -0.469 29.872 30.300 0.069 0.000 1.553 314 R HN 0.619 nan 8.270 nan 0.000 0.593 315 L N 0.726 121.986 121.223 0.062 0.000 2.162 315 L HA 0.380 4.720 4.340 0.001 0.000 0.205 315 L C 1.003 177.905 176.870 0.053 0.000 1.086 315 L CA 2.359 57.226 54.840 0.046 0.000 0.778 315 L CB -0.112 41.963 42.059 0.027 0.000 0.928 315 L HN 0.574 nan 8.230 nan 0.000 0.446 316 G N -0.649 108.189 108.800 0.064 0.000 2.499 316 G HA2 -0.286 3.674 3.960 0.001 0.000 0.232 316 G HA3 -0.286 3.674 3.960 0.001 0.000 0.232 316 G C 0.315 175.248 174.900 0.054 0.000 1.251 316 G CA 0.058 45.197 45.100 0.065 0.000 0.917 316 G HN 0.472 nan 8.290 nan 0.000 0.580 317 E N -1.493 118.740 120.200 0.055 0.000 3.799 317 E HA -0.245 4.105 4.350 0.001 0.000 0.320 317 E C 1.595 178.231 176.600 0.060 0.000 0.760 317 E CA 1.978 58.410 56.400 0.054 0.000 1.153 317 E CB -1.598 28.129 29.700 0.044 0.000 1.589 317 E HN 2.775 nan 8.360 nan 0.000 0.448 318 G N -0.229 108.611 108.800 0.067 0.000 2.141 318 G HA2 -0.359 3.601 3.960 0.001 0.000 0.231 318 G HA3 -0.359 3.601 3.960 0.001 0.000 0.231 318 G C 0.868 175.806 174.900 0.062 0.000 0.984 318 G CA 1.112 46.259 45.100 0.078 0.000 0.660 318 G HN 0.757 nan 8.290 nan 0.000 0.525 319 S N -0.377 115.344 115.700 0.034 0.000 2.368 319 S HA 0.077 4.547 4.470 0.001 0.000 0.225 319 S C 2.482 177.057 174.600 -0.042 0.000 1.030 319 S CA 1.804 60.002 58.200 -0.003 0.000 0.999 319 S CB -0.705 62.483 63.200 -0.019 0.000 0.844 319 S HN 1.528 nan 8.310 nan 0.000 0.459 320 G N 1.460 110.202 108.800 -0.096 0.000 2.408 320 G HA2 0.143 4.103 3.960 0.001 0.000 0.217 320 G HA3 0.143 4.103 3.960 0.001 0.000 0.217 320 G C 1.661 176.610 174.900 0.082 0.000 1.150 320 G CA 0.727 45.725 45.100 -0.170 0.000 0.776 320 G HN 0.754 nan 8.290 nan 0.000 0.542 321 A N 1.376 124.272 122.820 0.128 0.000 1.883 321 A HA 0.190 4.510 4.320 0.001 0.000 0.217 321 A C 2.832 180.478 177.584 0.103 0.000 1.186 321 A CA 2.437 54.558 52.037 0.140 0.000 0.624 321 A CB -0.901 18.181 19.000 0.135 0.000 0.822 321 A HN 0.793 nan 8.150 nan 0.000 0.444 322 A N -0.767 122.097 122.820 0.073 0.000 1.902 322 A HA -0.051 4.270 4.320 0.001 0.000 0.217 322 A C 2.120 179.733 177.584 0.048 0.000 1.181 322 A CA 1.734 53.804 52.037 0.056 0.000 0.623 322 A CB -0.618 18.408 19.000 0.044 0.000 0.818 322 A HN 0.663 nan 8.150 nan 0.000 0.443 323 L N -0.541 120.706 121.223 0.040 0.000 2.191 323 L HA -0.027 4.314 4.340 0.001 0.000 0.212 323 L C 2.467 179.375 176.870 0.063 0.000 1.103 323 L CA 1.919 56.781 54.840 0.038 0.000 0.769 323 L CB -0.418 41.648 42.059 0.011 0.000 0.908 323 L HN 0.333 nan 8.230 nan 0.000 0.438 324 A N -1.607 121.269 122.820 0.093 0.000 2.178 324 A HA -0.019 4.302 4.320 0.001 0.000 0.211 324 A C 2.156 179.780 177.584 0.067 0.000 1.157 324 A CA 0.720 52.822 52.037 0.109 0.000 0.780 324 A CB -0.444 18.670 19.000 0.190 0.000 0.828 324 A HN 0.452 nan 8.150 nan 0.000 0.476 325 M N 0.017 119.652 119.600 0.058 0.000 2.106 325 M HA -0.140 4.341 4.480 0.001 0.000 0.259 325 M C -0.730 175.580 176.300 0.016 0.000 1.068 325 M CA 1.897 57.219 55.300 0.036 0.000 1.100 325 M CB -1.266 31.353 32.600 0.032 0.000 1.351 325 M HN 0.162 nan 8.290 nan 0.000 0.404 326 P HA -0.093 nan 4.420 nan 0.000 0.220 326 P C 1.323 178.617 177.300 -0.010 0.000 1.148 326 P CA 1.264 64.367 63.100 0.006 0.000 0.803 326 P CB -0.241 31.466 31.700 0.011 0.000 0.782 327 I N -1.316 119.239 120.570 -0.026 0.000 2.252 327 I HA -0.182 3.988 4.170 0.001 0.000 0.245 327 I C 2.180 178.243 176.117 -0.089 0.000 1.102 327 I CA 1.175 62.426 61.300 -0.082 0.000 1.385 327 I CB -0.743 37.163 38.000 -0.156 0.000 1.064 327 I HN -0.184 nan 8.210 nan 0.000 0.414 328 V N 0.923 120.802 119.914 -0.058 0.000 2.287 328 V HA -0.285 3.836 4.120 0.001 0.000 0.248 328 V C 2.334 178.419 176.094 -0.014 0.000 1.053 328 V CA 1.958 64.237 62.300 -0.035 0.000 1.027 328 V CB -0.783 31.038 31.823 -0.002 0.000 0.646 328 V HN 0.455 nan 8.190 nan 0.000 0.447 329 E N 0.393 120.591 120.200 -0.004 0.000 2.153 329 E HA -0.182 4.169 4.350 0.001 0.000 0.194 329 E C 2.341 178.956 176.600 0.024 0.000 0.988 329 E CA 1.207 57.614 56.400 0.011 0.000 0.811 329 E CB -0.336 29.368 29.700 0.008 0.000 0.746 329 E HN 0.620 nan 8.360 nan 0.000 0.466 330 A N 1.732 124.556 122.820 0.006 0.000 1.902 330 A HA -0.141 4.180 4.320 0.001 0.000 0.217 330 A C 2.436 180.038 177.584 0.030 0.000 1.181 330 A CA 1.734 53.778 52.037 0.012 0.000 0.623 330 A CB -0.633 18.360 19.000 -0.012 0.000 0.818 330 A HN 0.295 nan 8.150 nan 0.000 0.443 331 A N -1.090 121.737 122.820 0.011 0.000 1.972 331 A HA -0.145 4.175 4.320 0.001 0.000 0.219 331 A C 2.262 179.904 177.584 0.096 0.000 1.169 331 A CA 1.691 53.747 52.037 0.032 0.000 0.635 331 A CB -1.149 17.845 19.000 -0.010 0.000 0.810 331 A HN 0.630 nan 8.150 nan 0.000 0.446 332 C N -1.156 118.207 119.300 0.106 0.000 2.466 332 C HA 0.167 4.628 4.460 0.001 0.000 0.278 332 C C 3.280 178.468 174.990 0.330 0.000 1.288 332 C CA 0.473 59.621 59.018 0.216 0.000 1.722 332 C CB -1.292 26.553 27.740 0.176 0.000 2.017 332 C HN 0.711 nan 8.230 nan 0.000 0.488 333 A N 0.915 123.852 122.820 0.194 0.000 1.908 333 A HA -0.249 4.072 4.320 0.001 0.000 0.218 333 A C 2.238 179.921 177.584 0.165 0.000 1.181 333 A CA 2.107 54.243 52.037 0.166 0.000 0.627 333 A CB -0.780 18.274 19.000 0.090 0.000 0.818 333 A HN 0.664 nan 8.150 nan 0.000 0.445 334 M N -1.678 118.003 119.600 0.134 0.000 2.065 334 M HA -0.163 4.318 4.480 0.001 0.000 0.259 334 M C 2.125 178.497 176.300 0.120 0.000 1.069 334 M CA 2.505 57.864 55.300 0.099 0.000 1.110 334 M CB -0.393 32.253 32.600 0.076 0.000 1.328 334 M HN 0.390 nan 8.290 nan 0.000 0.405 335 F N 0.689 120.646 119.950 0.012 0.000 2.126 335 F HA -0.271 4.257 4.527 0.000 0.000 0.299 335 F C 2.244 178.023 175.800 -0.034 0.000 1.096 335 F CA 2.053 60.025 58.000 -0.045 0.000 1.255 335 F CB -0.337 38.548 39.000 -0.192 0.000 0.997 335 F HN 0.333 nan 8.300 nan 0.000 0.479 336 H N -1.211 118.015 119.070 0.262 0.000 2.520 336 H HA 0.161 4.718 4.556 0.001 0.000 0.279 336 H C 1.119 176.487 175.328 0.067 0.000 0.990 336 H CA 1.263 57.401 56.048 0.149 0.000 1.288 336 H CB -0.215 29.659 29.762 0.185 0.000 1.446 336 H HN 0.435 nan 8.280 nan 0.000 0.538 337 N N -0.132 118.670 118.700 0.170 0.000 2.282 337 N HA 0.106 4.846 4.740 0.001 0.000 0.185 337 N C 0.260 175.795 175.510 0.041 0.000 1.099 337 N CA -0.162 52.946 53.050 0.096 0.000 0.878 337 N CB 0.822 39.360 38.487 0.084 0.000 0.993 337 N HN 0.026 nan 8.380 nan 0.000 0.481 338 M N 1.064 120.672 119.600 0.014 0.000 2.241 338 M HA 0.190 4.670 4.480 0.001 0.000 0.335 338 M C 1.073 177.348 176.300 -0.042 0.000 1.122 338 M CA -0.313 54.974 55.300 -0.023 0.000 1.164 338 M CB 0.704 33.273 32.600 -0.052 0.000 1.459 338 M HN 0.092 nan 8.290 nan 0.000 0.461 339 G N 1.319 110.095 108.800 -0.041 0.000 2.621 339 G HA2 0.349 4.309 3.960 0.001 0.000 0.271 339 G HA3 0.349 4.309 3.960 0.001 0.000 0.271 339 G C -0.915 173.937 174.900 -0.080 0.000 1.236 339 G CA -0.541 44.532 45.100 -0.045 0.000 0.958 339 G HN 0.737 nan 8.290 nan 0.000 0.512 340 E N -0.678 119.480 120.200 -0.070 0.000 2.212 340 E HA 0.305 4.656 4.350 0.001 0.000 0.268 340 E C 1.117 177.680 176.600 -0.063 0.000 0.902 340 E CA -0.700 55.647 56.400 -0.089 0.000 0.779 340 E CB 2.572 32.219 29.700 -0.088 0.000 1.172 340 E HN 0.287 nan 8.360 nan 0.000 0.409 341 L N 1.542 122.725 121.223 -0.068 0.000 1.997 341 L HA -0.320 4.020 4.340 0.001 0.000 0.216 341 L C 2.345 179.192 176.870 -0.037 0.000 1.074 341 L CA 1.902 56.713 54.840 -0.049 0.000 0.763 341 L CB -0.523 41.506 42.059 -0.050 0.000 0.890 341 L HN 0.740 nan 8.230 nan 0.000 0.434 342 A N -0.178 122.619 122.820 -0.038 0.000 1.917 342 A HA -0.247 4.073 4.320 0.001 0.000 0.219 342 A C 2.464 180.035 177.584 -0.021 0.000 1.182 342 A CA 1.973 53.994 52.037 -0.027 0.000 0.633 342 A CB -0.797 18.189 19.000 -0.024 0.000 0.819 342 A HN 0.469 nan 8.150 nan 0.000 0.448 343 A N -1.141 121.665 122.820 -0.024 0.000 2.070 343 A HA 0.024 4.345 4.320 0.001 0.000 0.220 343 A C 2.129 179.704 177.584 -0.016 0.000 1.159 343 A CA 1.808 53.835 52.037 -0.018 0.000 0.656 343 A CB -0.419 18.570 19.000 -0.018 0.000 0.800 343 A HN 0.427 nan 8.150 nan 0.000 0.453 344 S N -0.901 114.788 115.700 -0.019 0.000 2.540 344 S HA 0.124 4.595 4.470 0.001 0.000 0.218 344 S C 0.357 174.948 174.600 -0.015 0.000 0.977 344 S CA 0.186 58.376 58.200 -0.016 0.000 0.918 344 S CB -0.285 62.904 63.200 -0.018 0.000 0.806 344 S HN 0.775 nan 8.310 nan 0.000 0.496 345 N N 0.449 119.140 118.700 -0.015 0.000 2.782 345 N HA -0.146 4.595 4.740 0.001 0.000 0.251 345 N C -0.756 174.746 175.510 -0.014 0.000 1.101 345 N CA 0.368 53.410 53.050 -0.013 0.000 0.764 345 N CB -1.358 37.123 38.487 -0.010 0.000 1.122 345 N HN 0.403 nan 8.380 nan 0.000 0.561 346 I N 1.374 121.933 120.570 -0.017 0.000 2.379 346 I HA 0.183 4.354 4.170 0.001 0.000 0.290 346 I C 0.232 176.338 176.117 -0.018 0.000 1.063 346 I CA -0.473 60.817 61.300 -0.018 0.000 1.351 346 I CB 0.729 38.716 38.000 -0.020 0.000 1.410 346 I HN -0.176 nan 8.210 nan 0.000 0.505 347 V N 7.878 127.783 119.914 -0.015 0.000 2.409 347 V HA 0.461 4.581 4.120 0.001 0.000 0.291 347 V C -0.015 176.071 176.094 -0.014 0.000 1.020 347 V CA -0.591 61.701 62.300 -0.015 0.000 0.848 347 V CB 1.442 33.258 31.823 -0.012 0.000 0.990 347 V HN 0.482 nan 8.190 nan 0.000 0.430 348 L N 5.529 126.743 121.223 -0.015 0.000 2.334 348 L HA 0.656 4.996 4.340 0.001 0.000 0.273 348 L C -1.526 175.337 176.870 -0.011 0.000 1.013 348 L CA -1.598 53.234 54.840 -0.013 0.000 0.816 348 L CB 1.365 43.415 42.059 -0.015 0.000 1.278 348 L HN 0.510 nan 8.230 nan 0.000 0.431 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 349 P CB 0.000 31.696 31.700 -0.007 0.000 0.726