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 2gz1_1_A DATA FIRST_RESID 2 DATA SEQUENCE GYTVAVVGAT GAVGAQMIKM LEESTLPIDK IRYLASARSA GKSLKFKDQD DATA SEQUENCE ITIEETTETA FEGVDIALFS AGSSTSAKYA PYAVKAGVVV VDNTSYFRQN DATA SEQUENCE PDVPLVVPEV NAHALDAHNG IIACPNCSTI QMMVALEPVR QKWGLDRIIV DATA SEQUENCE STYQAVSGAG MGAILETQRE LREVLNDGVK PCDLHAEILP SGGDKKHYPI DATA SEQUENCE AFNALPQIDV FTDNDYTYEE MKMTKETKKI MEDDSIAVSA TCVRIPVLSA DATA SEQUENCE HSESVYIETK EVAPIEEVKA AIAAFPGAVL EDDVAHQIYP QAINAVGSRD DATA SEQUENCE TFVGRIRKDL DAEKGIHMWV VSDNLLKGAA WNSVQIAETL HERGLVRPTA DATA SEQUENCE ELKFELK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.697 174.900 -0.338 0.000 0.946 2 G CA 0.000 44.897 45.100 -0.338 0.000 0.502 3 Y N -0.291 120.000 120.300 -0.016 0.000 2.457 3 Y HA 0.660 5.211 4.550 0.002 0.000 0.333 3 Y C 0.864 176.744 175.900 -0.033 0.000 1.119 3 Y CA -0.680 57.414 58.100 -0.011 0.000 1.143 3 Y CB 2.159 40.614 38.460 -0.008 0.000 1.230 3 Y HN 0.360 nan 8.280 nan 0.000 0.469 4 T N 2.893 117.543 114.554 0.158 0.000 2.743 4 T HA 0.501 4.852 4.350 0.002 0.000 0.293 4 T C -0.657 174.073 174.700 0.050 0.000 0.945 4 T CA -0.474 61.660 62.100 0.056 0.000 1.030 4 T CB 0.118 69.007 68.868 0.035 0.000 0.912 4 T HN 0.307 nan 8.240 nan 0.000 0.483 5 V N 2.831 122.738 119.914 -0.011 0.000 2.495 5 V HA 0.763 4.884 4.120 0.002 0.000 0.298 5 V C 0.049 176.119 176.094 -0.041 0.000 1.031 5 V CA -1.069 61.220 62.300 -0.019 0.000 0.871 5 V CB 1.604 33.406 31.823 -0.035 0.000 0.988 5 V HN 1.018 nan 8.190 nan 0.000 0.432 6 A N 4.448 127.273 122.820 0.009 0.000 2.304 6 A HA 0.813 5.134 4.320 0.002 0.000 0.323 6 A C -0.692 176.902 177.584 0.018 0.000 1.195 6 A CA -0.524 51.516 52.037 0.004 0.000 0.826 6 A CB 1.360 20.385 19.000 0.042 0.000 1.184 6 A HN 0.680 nan 8.150 nan 0.000 0.496 7 V N 3.804 123.742 119.914 0.040 0.000 2.333 7 V HA 0.275 4.396 4.120 0.002 0.000 0.274 7 V C -0.191 175.856 176.094 -0.079 0.000 1.028 7 V CA -0.425 61.883 62.300 0.013 0.000 0.851 7 V CB 1.171 33.037 31.823 0.072 0.000 1.000 7 V HN 0.598 nan 8.190 nan 0.000 0.456 8 V N 4.331 124.123 119.914 -0.204 0.000 2.348 8 V HA 0.707 4.828 4.120 0.002 0.000 0.270 8 V C 1.023 177.006 176.094 -0.186 0.000 1.037 8 V CA 0.551 62.661 62.300 -0.316 0.000 0.872 8 V CB 0.661 31.996 31.823 -0.814 0.000 1.002 8 V HN 1.178 nan 8.190 nan 0.000 0.464 9 G N 4.245 112.970 108.800 -0.125 0.000 2.215 9 G HA2 -0.085 3.876 3.960 0.002 0.000 0.198 9 G HA3 -0.085 3.876 3.960 0.002 0.000 0.198 9 G C 0.757 175.601 174.900 -0.094 0.000 1.047 9 G CA 0.213 45.267 45.100 -0.076 0.000 0.747 9 G HN 1.223 nan 8.290 nan 0.000 0.495 10 A N -0.231 122.507 122.820 -0.136 0.000 2.070 10 A HA 0.208 4.529 4.320 0.002 0.000 0.220 10 A C 2.478 179.933 177.584 -0.215 0.000 1.159 10 A CA 2.636 54.529 52.037 -0.239 0.000 0.656 10 A CB -0.498 18.253 19.000 -0.415 0.000 0.800 10 A HN 1.582 nan 8.150 nan 0.000 0.453 11 T N -3.242 111.231 114.554 -0.134 0.000 3.081 11 T HA 0.356 4.707 4.350 0.002 0.000 0.255 11 T C 1.073 175.733 174.700 -0.066 0.000 1.113 11 T CA 0.448 62.490 62.100 -0.097 0.000 1.082 11 T CB -0.129 68.700 68.868 -0.065 0.000 0.939 11 T HN 0.375 nan 8.240 nan 0.000 0.506 12 G N 0.272 109.038 108.800 -0.057 0.000 2.563 12 G HA2 0.538 4.499 3.960 0.002 0.000 0.283 12 G HA3 0.538 4.499 3.960 0.002 0.000 0.283 12 G C 1.233 176.116 174.900 -0.029 0.000 1.309 12 G CA -0.312 44.768 45.100 -0.033 0.000 1.022 12 G HN 0.284 nan 8.290 nan 0.000 0.501 13 A N -1.236 121.576 122.820 -0.014 0.000 1.877 13 A HA -0.013 4.308 4.320 0.002 0.000 0.216 13 A C 2.520 180.101 177.584 -0.005 0.000 1.186 13 A CA 2.129 54.161 52.037 -0.008 0.000 0.620 13 A CB -0.775 18.225 19.000 0.001 0.000 0.822 13 A HN 0.503 nan 8.150 nan 0.000 0.443 14 V N -0.144 119.772 119.914 0.003 0.000 2.379 14 V HA -0.123 3.998 4.120 0.002 0.000 0.245 14 V C 2.835 178.930 176.094 0.002 0.000 1.044 14 V CA 1.793 64.100 62.300 0.012 0.000 1.036 14 V CB -1.455 30.384 31.823 0.026 0.000 0.664 14 V HN 0.619 nan 8.190 nan 0.000 0.453 15 G N -0.112 108.676 108.800 -0.021 0.000 2.469 15 G HA2 -0.268 3.693 3.960 0.002 0.000 0.219 15 G HA3 -0.268 3.693 3.960 0.002 0.000 0.219 15 G C 1.768 176.623 174.900 -0.076 0.000 1.150 15 G CA 1.171 46.237 45.100 -0.057 0.000 0.763 15 G HN 0.607 nan 8.290 nan 0.000 0.561 16 A N -0.059 122.722 122.820 -0.065 0.000 1.902 16 A HA -0.076 4.245 4.320 0.002 0.000 0.217 16 A C 2.392 179.964 177.584 -0.021 0.000 1.181 16 A CA 1.953 53.954 52.037 -0.060 0.000 0.623 16 A CB -0.276 18.698 19.000 -0.044 0.000 0.818 16 A HN 0.337 nan 8.150 nan 0.000 0.443 17 Q N -1.611 118.189 119.800 0.001 0.000 2.311 17 Q HA -0.016 4.325 4.340 0.002 0.000 0.203 17 Q C 1.883 177.919 176.000 0.059 0.000 0.954 17 Q CA 1.215 57.035 55.803 0.029 0.000 0.885 17 Q CB -0.423 28.336 28.738 0.036 0.000 0.963 17 Q HN 0.683 nan 8.270 nan 0.000 0.471 18 M N 0.459 120.088 119.600 0.049 0.000 2.117 18 M HA -0.082 4.399 4.480 0.002 0.000 0.262 18 M C 1.864 178.232 176.300 0.112 0.000 1.065 18 M CA 1.281 56.627 55.300 0.076 0.000 1.114 18 M CB -0.266 32.362 32.600 0.047 0.000 1.361 18 M HN 0.107 nan 8.290 nan 0.000 0.408 19 I N -0.290 120.328 120.570 0.081 0.000 2.127 19 I HA -0.365 3.806 4.170 0.002 0.000 0.241 19 I C 2.242 178.455 176.117 0.160 0.000 1.075 19 I CA 1.229 62.631 61.300 0.169 0.000 1.334 19 I CB -0.614 37.425 38.000 0.064 0.000 1.040 19 I HN 0.216 nan 8.210 nan 0.000 0.405 20 K N 0.133 120.579 120.400 0.077 0.000 2.057 20 K HA -0.136 4.185 4.320 0.002 0.000 0.207 20 K C 2.064 178.706 176.600 0.070 0.000 1.049 20 K CA 1.394 57.706 56.287 0.042 0.000 0.931 20 K CB -0.323 32.188 32.500 0.018 0.000 0.714 20 K HN 0.291 nan 8.250 nan 0.000 0.440 21 M N 0.580 120.250 119.600 0.118 0.000 2.175 21 M HA -0.071 4.410 4.480 0.002 0.000 0.264 21 M C 2.341 178.759 176.300 0.198 0.000 1.063 21 M CA 1.247 56.651 55.300 0.173 0.000 1.119 21 M CB -0.863 31.890 32.600 0.255 0.000 1.377 21 M HN 0.066 nan 8.290 nan 0.000 0.415 22 L N -0.384 120.971 121.223 0.221 0.000 2.093 22 L HA -0.183 4.158 4.340 0.002 0.000 0.208 22 L C 2.297 179.348 176.870 0.302 0.000 1.085 22 L CA 1.072 56.084 54.840 0.287 0.000 0.755 22 L CB -0.544 41.736 42.059 0.368 0.000 0.904 22 L HN 0.342 nan 8.230 nan 0.000 0.435 23 E N 0.189 120.491 120.200 0.170 0.000 2.160 23 E HA -0.237 4.114 4.350 0.002 0.000 0.195 23 E C 1.454 178.034 176.600 -0.034 0.000 0.991 23 E CA 1.244 57.565 56.400 -0.132 0.000 0.810 23 E CB 0.032 29.561 29.700 -0.284 0.000 0.742 23 E HN 0.543 nan 8.360 nan 0.000 0.466 24 E N 0.258 120.475 120.200 0.029 0.000 2.463 24 E HA 0.087 4.438 4.350 0.002 0.000 0.193 24 E C 0.083 176.730 176.600 0.077 0.000 1.041 24 E CA -0.312 56.103 56.400 0.026 0.000 0.879 24 E CB 0.816 30.514 29.700 -0.003 0.000 0.997 24 E HN -0.091 nan 8.360 nan 0.000 0.478 25 S N 0.291 116.068 115.700 0.127 0.000 2.617 25 S HA 0.073 4.544 4.470 0.002 0.000 0.269 25 S C 1.367 176.035 174.600 0.114 0.000 1.292 25 S CA -0.215 58.079 58.200 0.156 0.000 1.010 25 S CB 1.025 64.330 63.200 0.176 0.000 0.944 25 S HN 0.252 nan 8.310 nan 0.000 0.536 26 T N 1.895 116.513 114.554 0.108 0.000 3.100 26 T HA 0.177 4.528 4.350 0.002 0.000 0.253 26 T C 0.655 175.370 174.700 0.025 0.000 1.118 26 T CA -0.226 61.916 62.100 0.070 0.000 1.058 26 T CB -0.346 68.570 68.868 0.081 0.000 0.953 26 T HN 0.375 nan 8.240 nan 0.000 0.515 27 L N 4.320 125.564 121.223 0.034 0.000 2.559 27 L HA 0.249 4.590 4.340 0.002 0.000 0.274 27 L C -2.173 174.686 176.870 -0.017 0.000 1.205 27 L CA -1.515 53.313 54.840 -0.020 0.000 0.907 27 L CB 0.104 42.198 42.059 0.058 0.000 1.153 27 L HN 0.038 nan 8.230 nan 0.000 0.490 28 P HA 0.219 nan 4.420 nan 0.000 0.280 28 P C -0.896 176.385 177.300 -0.033 0.000 1.300 28 P CA 0.180 63.220 63.100 -0.101 0.000 0.785 28 P CB 0.205 31.773 31.700 -0.220 0.000 0.874 29 I N 3.320 123.903 120.570 0.020 0.000 2.355 29 I HA 0.196 4.367 4.170 0.002 0.000 0.288 29 I C 0.817 176.930 176.117 -0.007 0.000 0.999 29 I CA -0.357 60.959 61.300 0.028 0.000 1.163 29 I CB 1.624 39.638 38.000 0.023 0.000 1.316 29 I HN 0.116 nan 8.210 nan 0.000 0.454 30 D N 3.994 124.378 120.400 -0.026 0.000 2.240 30 D HA 0.020 4.661 4.640 0.002 0.000 0.206 30 D C 0.557 176.827 176.300 -0.051 0.000 0.963 30 D CA 1.227 55.206 54.000 -0.035 0.000 0.863 30 D CB 0.422 41.199 40.800 -0.038 0.000 0.973 30 D HN 0.394 nan 8.370 nan 0.000 0.501 31 K N 0.217 120.572 120.400 -0.075 0.000 2.535 31 K HA 0.321 4.642 4.320 0.002 0.000 0.251 31 K C -1.755 174.724 176.600 -0.201 0.000 0.942 31 K CA -0.540 55.672 56.287 -0.124 0.000 0.798 31 K CB 1.924 34.371 32.500 -0.088 0.000 1.267 31 K HN -0.262 nan 8.250 nan 0.000 0.434 32 I N 4.043 124.414 120.570 -0.333 0.000 2.441 32 I HA 0.450 4.621 4.170 0.002 0.000 0.295 32 I C -0.498 175.365 176.117 -0.422 0.000 0.994 32 I CA -0.730 60.286 61.300 -0.473 0.000 1.144 32 I CB 1.758 39.197 38.000 -0.934 0.000 1.314 32 I HN 0.695 nan 8.210 nan 0.000 0.445 33 R N 5.545 125.852 120.500 -0.320 0.000 2.621 33 R HA 0.500 4.841 4.340 0.002 0.000 0.292 33 R C -1.641 174.587 176.300 -0.120 0.000 0.969 33 R CA -0.740 55.199 56.100 -0.268 0.000 0.887 33 R CB 2.342 32.535 30.300 -0.180 0.000 1.180 33 R HN 0.285 nan 8.270 nan 0.000 0.450 34 Y N 2.635 122.859 120.300 -0.127 0.000 2.331 34 Y HA 0.441 4.992 4.550 0.002 0.000 0.338 34 Y C -0.364 175.451 175.900 -0.141 0.000 0.992 34 Y CA -1.167 56.865 58.100 -0.114 0.000 1.121 34 Y CB 1.164 39.582 38.460 -0.071 0.000 1.184 34 Y HN 0.280 nan 8.280 nan 0.000 0.469 35 L N 2.401 123.619 121.223 -0.008 0.000 2.354 35 L HA 0.941 5.282 4.340 0.002 0.000 0.269 35 L C 0.049 176.849 176.870 -0.116 0.000 1.005 35 L CA -0.575 54.191 54.840 -0.124 0.000 0.819 35 L CB 1.865 43.777 42.059 -0.246 0.000 1.311 35 L HN 0.787 nan 8.230 nan 0.000 0.423 36 A N 0.421 123.172 122.820 -0.115 0.000 3.201 36 A HA 0.805 5.126 4.320 0.002 0.000 0.303 36 A C -0.585 176.950 177.584 -0.082 0.000 1.173 36 A CA 0.218 52.202 52.037 -0.087 0.000 0.621 36 A CB 0.515 19.478 19.000 -0.062 0.000 1.468 36 A HN 0.655 nan 8.150 nan 0.000 0.632 37 S N -0.499 115.173 115.700 -0.047 0.000 2.634 37 S HA 0.528 4.999 4.470 0.002 0.000 0.261 37 S C 1.348 175.925 174.600 -0.039 0.000 1.271 37 S CA 0.394 58.575 58.200 -0.032 0.000 0.985 37 S CB 1.003 64.200 63.200 -0.006 0.000 0.968 37 S HN 2.122 nan 8.310 nan 0.000 0.568 38 A N 1.369 124.172 122.820 -0.028 0.000 1.948 38 A HA -0.163 4.158 4.320 0.002 0.000 0.220 38 A C 2.317 179.887 177.584 -0.024 0.000 1.177 38 A CA 1.752 53.772 52.037 -0.029 0.000 0.636 38 A CB -0.998 17.992 19.000 -0.016 0.000 0.815 38 A HN 0.950 nan 8.150 nan 0.000 0.449 39 R N -1.050 119.440 120.500 -0.017 0.000 2.307 39 R HA 0.129 4.470 4.340 0.002 0.000 0.199 39 R C 1.172 177.463 176.300 -0.016 0.000 1.000 39 R CA 1.439 57.531 56.100 -0.014 0.000 1.023 39 R CB -0.327 29.968 30.300 -0.009 0.000 0.908 39 R HN 0.293 nan 8.270 nan 0.000 0.473 40 S N 0.629 116.316 115.700 -0.022 0.000 2.503 40 S HA 0.261 4.732 4.470 0.002 0.000 0.215 40 S C 0.731 175.318 174.600 -0.021 0.000 1.003 40 S CA 0.084 58.271 58.200 -0.021 0.000 0.910 40 S CB 0.558 63.742 63.200 -0.027 0.000 0.790 40 S HN 0.530 nan 8.310 nan 0.000 0.514 41 A N 0.869 123.671 122.820 -0.030 0.000 2.540 41 A HA 0.470 4.791 4.320 0.002 0.000 0.239 41 A C 1.525 179.095 177.584 -0.023 0.000 1.061 41 A CA 0.730 52.747 52.037 -0.033 0.000 0.758 41 A CB -0.612 18.361 19.000 -0.044 0.000 0.991 41 A HN 0.859 nan 8.150 nan 0.000 0.502 42 G N 1.756 110.543 108.800 -0.020 0.000 2.308 42 G HA2 -0.226 3.735 3.960 0.002 0.000 0.221 42 G HA3 -0.226 3.735 3.960 0.002 0.000 0.221 42 G C 0.478 175.375 174.900 -0.005 0.000 1.032 42 G CA 0.451 45.542 45.100 -0.014 0.000 0.623 42 G HN 0.868 nan 8.290 nan 0.000 0.506 43 K N 1.173 121.573 120.400 0.000 0.000 2.319 43 K HA 0.498 4.819 4.320 0.002 0.000 0.265 43 K C 0.344 176.960 176.600 0.027 0.000 1.000 43 K CA 0.606 56.899 56.287 0.010 0.000 0.943 43 K CB 1.111 33.615 32.500 0.007 0.000 0.950 43 K HN 0.225 nan 8.250 nan 0.000 0.485 44 S N 1.694 117.414 115.700 0.033 0.000 2.608 44 S HA 0.651 5.122 4.470 0.002 0.000 0.291 44 S C -1.364 173.285 174.600 0.082 0.000 1.146 44 S CA -0.805 57.428 58.200 0.055 0.000 1.043 44 S CB 0.561 63.784 63.200 0.037 0.000 1.037 44 S HN 0.354 nan 8.310 nan 0.000 0.520 45 L N 3.152 124.464 121.223 0.147 0.000 2.466 45 L HA 0.554 4.895 4.340 0.002 0.000 0.258 45 L C -1.080 175.959 176.870 0.282 0.000 0.973 45 L CA -0.495 54.461 54.840 0.192 0.000 0.826 45 L CB 2.130 44.310 42.059 0.201 0.000 1.372 45 L HN 0.585 nan 8.230 nan 0.000 0.409 46 K N 2.309 122.843 120.400 0.223 0.000 2.218 46 K HA 0.346 4.667 4.320 0.002 0.000 0.276 46 K C -1.232 175.594 176.600 0.376 0.000 1.022 46 K CA -0.105 56.309 56.287 0.212 0.000 0.946 46 K CB 0.980 33.541 32.500 0.101 0.000 1.000 46 K HN 0.461 nan 8.250 nan 0.000 0.468 47 F N 3.920 123.949 119.950 0.131 0.000 2.496 47 F HA 0.189 4.717 4.527 0.002 0.000 0.341 47 F C 0.411 176.240 175.800 0.049 0.000 1.134 47 F CA -0.270 57.799 58.000 0.115 0.000 0.968 47 F CB 0.440 39.456 39.000 0.028 0.000 1.205 47 F HN 0.606 nan 8.300 nan 0.000 0.436 48 K N 2.697 122.840 120.400 -0.429 0.000 1.791 48 K HA -0.321 4.000 4.320 0.002 0.000 0.140 48 K C -0.107 176.440 176.600 -0.088 0.000 1.312 48 K CA 1.998 58.121 56.287 -0.273 0.000 0.382 48 K CB -0.866 31.462 32.500 -0.287 0.000 0.635 48 K HN 0.611 nan 8.250 nan 0.000 0.838 49 D N 1.736 122.108 120.400 -0.047 0.000 2.342 49 D HA 0.059 4.700 4.640 0.002 0.000 0.221 49 D C 0.200 176.510 176.300 0.016 0.000 1.101 49 D CA 0.275 54.268 54.000 -0.011 0.000 0.837 49 D CB 0.310 41.102 40.800 -0.015 0.000 0.938 49 D HN 0.206 nan 8.370 nan 0.000 0.508 50 Q N 0.988 120.814 119.800 0.043 0.000 2.245 50 Q HA 0.191 4.532 4.340 0.002 0.000 0.256 50 Q C -1.062 174.978 176.000 0.066 0.000 0.942 50 Q CA -0.820 55.017 55.803 0.057 0.000 0.896 50 Q CB 1.107 29.895 28.738 0.084 0.000 1.272 50 Q HN -0.074 nan 8.270 nan 0.000 0.442 51 D N 4.163 124.585 120.400 0.038 0.000 2.249 51 D HA 0.285 4.926 4.640 0.002 0.000 0.246 51 D C -0.402 175.901 176.300 0.005 0.000 1.114 51 D CA -0.046 53.975 54.000 0.037 0.000 0.854 51 D CB 0.962 41.776 40.800 0.024 0.000 1.132 51 D HN 0.413 nan 8.370 nan 0.000 0.461 52 I N 1.997 122.571 120.570 0.006 0.000 2.406 52 I HA 0.132 4.303 4.170 0.002 0.000 0.290 52 I C 0.582 176.693 176.117 -0.010 0.000 0.999 52 I CA -0.506 60.739 61.300 -0.092 0.000 1.124 52 I CB 1.405 39.181 38.000 -0.374 0.000 1.289 52 I HN 0.042 nan 8.210 nan 0.000 0.441 53 T N 7.021 121.553 114.554 -0.037 0.000 2.794 53 T HA 0.471 4.822 4.350 0.002 0.000 0.296 53 T C 0.658 175.359 174.700 0.000 0.000 0.949 53 T CA -0.217 61.878 62.100 -0.009 0.000 1.101 53 T CB 0.563 69.414 68.868 -0.029 0.000 0.905 53 T HN 0.247 nan 8.240 nan 0.000 0.516 54 I N 3.338 123.932 120.570 0.040 0.000 2.634 54 I HA 0.160 4.331 4.170 0.002 0.000 0.284 54 I C 0.853 176.956 176.117 -0.023 0.000 1.124 54 I CA 0.071 61.395 61.300 0.041 0.000 1.417 54 I CB 0.535 38.559 38.000 0.041 0.000 1.396 54 I HN 0.597 nan 8.210 nan 0.000 0.571 55 E N 4.455 124.622 120.200 -0.056 0.000 2.244 55 E HA 0.293 4.644 4.350 0.002 0.000 0.266 55 E C -0.947 175.576 176.600 -0.127 0.000 0.914 55 E CA -0.901 55.438 56.400 -0.101 0.000 0.794 55 E CB 1.972 31.587 29.700 -0.142 0.000 1.210 55 E HN 0.510 nan 8.360 nan 0.000 0.414 56 E N 1.242 121.362 120.200 -0.133 0.000 2.360 56 E HA 0.069 4.420 4.350 0.002 0.000 0.269 56 E C -0.840 175.613 176.600 -0.244 0.000 1.022 56 E CA -0.194 56.115 56.400 -0.150 0.000 0.887 56 E CB 0.715 30.347 29.700 -0.114 0.000 0.990 56 E HN 0.268 nan 8.360 nan 0.000 0.426 57 T N 4.296 118.671 114.554 -0.299 0.000 2.779 57 T HA 0.243 4.594 4.350 0.002 0.000 0.296 57 T C -0.067 174.223 174.700 -0.684 0.000 0.938 57 T CA -0.081 61.717 62.100 -0.504 0.000 1.119 57 T CB 0.694 69.273 68.868 -0.482 0.000 0.891 57 T HN 0.635 nan 8.240 nan 0.000 0.526 58 T N 0.090 114.284 114.554 -0.601 0.000 2.838 58 T HA 0.436 4.787 4.350 0.002 0.000 0.292 58 T C 0.752 175.403 174.700 -0.082 0.000 1.113 58 T CA -0.987 60.898 62.100 -0.357 0.000 1.008 58 T CB 1.411 70.185 68.868 -0.157 0.000 1.259 58 T HN 0.286 nan 8.240 nan 0.000 0.520 59 E N 0.581 120.822 120.200 0.069 0.000 2.265 59 E HA -0.001 4.350 4.350 0.002 0.000 0.196 59 E C 1.661 178.289 176.600 0.045 0.000 0.996 59 E CA 1.592 57.933 56.400 -0.098 0.000 0.832 59 E CB -0.231 29.089 29.700 -0.633 0.000 0.756 59 E HN 0.847 nan 8.360 nan 0.000 0.491 60 T N -3.189 111.375 114.554 0.016 0.000 3.134 60 T HA 0.470 4.821 4.350 0.002 0.000 0.260 60 T C 1.414 176.104 174.700 -0.015 0.000 1.027 60 T CA 0.103 62.224 62.100 0.035 0.000 0.913 60 T CB 0.649 69.514 68.868 -0.005 0.000 1.046 60 T HN 0.108 nan 8.240 nan 0.000 0.553 61 A N 0.297 123.043 122.820 -0.123 0.000 2.238 61 A HA 0.475 4.796 4.320 0.002 0.000 0.208 61 A C 0.992 178.289 177.584 -0.478 0.000 1.177 61 A CA 0.008 51.821 52.037 -0.373 0.000 0.804 61 A CB -0.759 17.874 19.000 -0.611 0.000 0.823 61 A HN 0.550 nan 8.150 nan 0.000 0.482 62 F N -0.358 119.604 119.950 0.019 0.000 2.678 62 F HA 0.281 4.809 4.527 0.001 0.000 0.305 62 F C 0.519 176.344 175.800 0.042 0.000 1.090 62 F CA -0.520 57.506 58.000 0.043 0.000 1.272 62 F CB 0.295 39.356 39.000 0.102 0.000 1.060 62 F HN 0.009 nan 8.300 nan 0.000 0.576 63 E N 0.363 120.649 120.200 0.144 0.000 2.417 63 E HA 0.358 4.709 4.350 0.002 0.000 0.261 63 E C 1.180 177.823 176.600 0.071 0.000 1.000 63 E CA 0.998 57.459 56.400 0.103 0.000 0.919 63 E CB 0.318 30.058 29.700 0.065 0.000 0.955 63 E HN 0.416 nan 8.360 nan 0.000 0.455 64 G N 2.185 111.032 108.800 0.079 0.000 2.176 64 G HA2 -0.257 3.704 3.960 0.002 0.000 0.253 64 G HA3 -0.257 3.704 3.960 0.002 0.000 0.253 64 G C 0.148 175.091 174.900 0.072 0.000 0.979 64 G CA 0.121 45.257 45.100 0.060 0.000 0.641 64 G HN 0.472 nan 8.290 nan 0.000 0.530 65 V N 1.573 121.549 119.914 0.105 0.000 2.583 65 V HA 0.328 4.449 4.120 0.002 0.000 0.287 65 V C 1.081 177.241 176.094 0.110 0.000 1.051 65 V CA 0.294 62.664 62.300 0.117 0.000 1.010 65 V CB 1.559 33.502 31.823 0.200 0.000 0.988 65 V HN 0.259 nan 8.190 nan 0.000 0.478 66 D N 3.215 123.670 120.400 0.092 0.000 2.259 66 D HA 0.221 4.862 4.640 0.002 0.000 0.216 66 D C 0.340 176.622 176.300 -0.029 0.000 0.961 66 D CA 1.204 55.241 54.000 0.061 0.000 0.878 66 D CB 0.766 41.652 40.800 0.143 0.000 1.009 66 D HN 0.403 nan 8.370 nan 0.000 0.490 67 I N 0.434 120.982 120.570 -0.037 0.000 2.582 67 I HA 0.464 4.635 4.170 0.002 0.000 0.292 67 I C -0.973 175.163 176.117 0.032 0.000 1.066 67 I CA -0.925 60.337 61.300 -0.063 0.000 1.053 67 I CB 2.482 40.389 38.000 -0.155 0.000 1.241 67 I HN -0.204 nan 8.210 nan 0.000 0.421 68 A N 7.262 130.130 122.820 0.080 0.000 2.343 68 A HA 0.815 5.136 4.320 0.002 0.000 0.308 68 A C -0.984 176.714 177.584 0.190 0.000 1.092 68 A CA -0.477 51.665 52.037 0.175 0.000 0.751 68 A CB 0.953 20.164 19.000 0.352 0.000 1.203 68 A HN 0.683 nan 8.150 nan 0.000 0.452 69 L N 2.637 123.932 121.223 0.120 0.000 2.262 69 L HA 0.436 4.777 4.340 0.002 0.000 0.288 69 L C -1.167 175.780 176.870 0.128 0.000 1.035 69 L CA -0.254 54.661 54.840 0.126 0.000 0.820 69 L CB 0.545 42.641 42.059 0.063 0.000 1.204 69 L HN 0.613 nan 8.230 nan 0.000 0.424 70 F N 1.745 121.713 119.950 0.031 0.000 2.411 70 F HA 0.293 4.821 4.527 0.001 0.000 0.355 70 F C 0.854 176.680 175.800 0.044 0.000 1.117 70 F CA 0.020 58.053 58.000 0.055 0.000 1.139 70 F CB 1.713 40.749 39.000 0.059 0.000 1.120 70 F HN 0.333 nan 8.300 nan 0.000 0.493 71 S N 2.748 118.529 115.700 0.135 0.000 2.512 71 S HA 0.604 5.075 4.470 0.002 0.000 0.161 71 S C -0.041 174.600 174.600 0.069 0.000 1.383 71 S CA 0.001 58.261 58.200 0.100 0.000 1.248 71 S CB 0.018 63.253 63.200 0.058 0.000 1.488 71 S HN 0.727 nan 8.310 nan 0.000 0.382 72 A N 1.064 123.950 122.820 0.110 0.000 2.592 72 A HA 0.737 5.058 4.320 0.002 0.000 0.290 72 A C 0.768 178.408 177.584 0.092 0.000 0.998 72 A CA 0.046 52.133 52.037 0.083 0.000 0.983 72 A CB -0.252 18.794 19.000 0.077 0.000 1.240 72 A HN 1.619 nan 8.150 nan 0.000 0.535 73 G N -0.759 108.091 108.800 0.083 0.000 2.785 73 G HA2 0.002 3.963 3.960 0.002 0.000 0.686 73 G HA3 0.002 3.963 3.960 0.002 0.000 0.686 73 G C 0.597 175.521 174.900 0.040 0.000 1.155 73 G CA -0.127 45.003 45.100 0.051 0.000 0.760 73 G HN 0.561 nan 8.290 nan 0.000 0.624 74 S N 0.401 116.100 115.700 -0.001 0.000 2.387 74 S HA -0.177 4.294 4.470 0.002 0.000 0.230 74 S C 2.708 177.180 174.600 -0.214 0.000 1.035 74 S CA 2.161 60.327 58.200 -0.057 0.000 1.014 74 S CB -0.222 62.973 63.200 -0.010 0.000 0.836 74 S HN 1.380 nan 8.310 nan 0.000 0.466 75 S N 0.661 116.273 115.700 -0.147 0.000 2.368 75 S HA -0.130 4.341 4.470 0.002 0.000 0.225 75 S C 1.966 176.473 174.600 -0.155 0.000 1.030 75 S CA 1.900 59.986 58.200 -0.189 0.000 0.999 75 S CB -0.685 62.460 63.200 -0.091 0.000 0.844 75 S HN 0.594 nan 8.310 nan 0.000 0.459 76 T N 1.286 115.847 114.554 0.011 0.000 2.777 76 T HA -0.022 4.329 4.350 0.002 0.000 0.266 76 T C 2.113 176.973 174.700 0.267 0.000 1.040 76 T CA 1.542 63.767 62.100 0.210 0.000 1.141 76 T CB -0.493 68.555 68.868 0.300 0.000 0.868 76 T HN 0.399 nan 8.240 nan 0.000 0.444 77 S N 1.324 117.111 115.700 0.144 0.000 2.368 77 S HA -0.008 4.463 4.470 0.002 0.000 0.225 77 S C 2.577 177.081 174.600 -0.160 0.000 1.030 77 S CA 0.917 59.124 58.200 0.011 0.000 0.999 77 S CB -0.506 62.707 63.200 0.021 0.000 0.844 77 S HN 0.588 nan 8.310 nan 0.000 0.459 78 A N 1.441 123.926 122.820 -0.558 0.000 1.972 78 A HA -0.107 4.214 4.320 0.002 0.000 0.219 78 A C 2.064 179.449 177.584 -0.331 0.000 1.169 78 A CA 1.377 52.913 52.037 -0.834 0.000 0.635 78 A CB -0.293 17.821 19.000 -1.477 0.000 0.810 78 A HN 0.414 nan 8.150 nan 0.000 0.446 79 K N -2.223 117.991 120.400 -0.310 0.000 2.098 79 K HA 0.005 4.326 4.320 0.002 0.000 0.203 79 K C 1.354 177.789 176.600 -0.274 0.000 1.051 79 K CA 1.369 57.418 56.287 -0.396 0.000 0.957 79 K CB -0.080 31.962 32.500 -0.764 0.000 0.738 79 K HN 0.623 nan 8.250 nan 0.000 0.447 80 Y N -0.856 119.584 120.300 0.233 0.000 2.483 80 Y HA 0.275 4.826 4.550 0.002 0.000 0.258 80 Y C 1.952 177.902 175.900 0.083 0.000 1.083 80 Y CA -0.099 58.208 58.100 0.345 0.000 1.283 80 Y CB -0.140 38.632 38.460 0.520 0.000 1.178 80 Y HN -0.038 nan 8.280 nan 0.000 0.515 81 A N 1.127 123.880 122.820 -0.111 0.000 1.902 81 A HA -0.099 4.222 4.320 0.002 0.000 0.217 81 A C -0.291 177.073 177.584 -0.366 0.000 1.181 81 A CA 1.592 53.285 52.037 -0.572 0.000 0.623 81 A CB -1.649 16.851 19.000 -0.833 0.000 0.818 81 A HN 0.246 nan 8.150 nan 0.000 0.443 82 P HA -0.144 nan 4.420 nan 0.000 0.218 82 P C 0.775 177.953 177.300 -0.203 0.000 1.148 82 P CA 1.075 64.064 63.100 -0.186 0.000 0.822 82 P CB -0.177 31.434 31.700 -0.148 0.000 0.784 83 Y N -0.337 119.951 120.300 -0.020 0.000 2.314 83 Y HA -0.055 4.496 4.550 0.002 0.000 0.293 83 Y C 2.568 178.442 175.900 -0.043 0.000 1.129 83 Y CA 1.112 59.235 58.100 0.038 0.000 1.201 83 Y CB -1.313 37.252 38.460 0.174 0.000 0.999 83 Y HN -0.094 nan 8.280 nan 0.000 0.541 84 A N -0.312 122.411 122.820 -0.162 0.000 1.877 84 A HA -0.146 4.175 4.320 0.002 0.000 0.216 84 A C 2.374 179.881 177.584 -0.127 0.000 1.186 84 A CA 1.964 53.785 52.037 -0.360 0.000 0.620 84 A CB -1.198 17.341 19.000 -0.767 0.000 0.822 84 A HN 0.222 nan 8.150 nan 0.000 0.443 85 V N 0.410 120.239 119.914 -0.142 0.000 2.332 85 V HA -0.285 3.836 4.120 0.002 0.000 0.248 85 V C 2.539 178.631 176.094 -0.003 0.000 1.055 85 V CA 2.383 64.645 62.300 -0.064 0.000 1.038 85 V CB -0.687 31.118 31.823 -0.030 0.000 0.651 85 V HN 0.659 nan 8.190 nan 0.000 0.450 86 K N 0.327 120.727 120.400 0.001 0.000 2.103 86 K HA -0.158 4.163 4.320 0.002 0.000 0.207 86 K C 1.972 178.612 176.600 0.065 0.000 1.048 86 K CA 1.556 57.860 56.287 0.030 0.000 0.930 86 K CB -0.248 32.269 32.500 0.028 0.000 0.716 86 K HN 0.469 nan 8.250 nan 0.000 0.444 87 A N -0.139 122.737 122.820 0.093 0.000 2.206 87 A HA 0.142 4.463 4.320 0.002 0.000 0.211 87 A C 1.247 178.885 177.584 0.091 0.000 1.158 87 A CA 1.034 53.141 52.037 0.117 0.000 0.761 87 A CB -0.219 18.893 19.000 0.188 0.000 0.801 87 A HN 0.556 nan 8.150 nan 0.000 0.473 88 G N -1.870 106.968 108.800 0.063 0.000 2.148 88 G HA2 -0.145 3.816 3.960 0.002 0.000 0.203 88 G HA3 -0.145 3.816 3.960 0.002 0.000 0.203 88 G C 0.100 175.029 174.900 0.050 0.000 0.993 88 G CA -0.047 45.087 45.100 0.056 0.000 0.661 88 G HN 0.692 nan 8.290 nan 0.000 0.518 89 V N 0.490 120.425 119.914 0.035 0.000 2.834 89 V HA 0.555 4.676 4.120 0.002 0.000 0.301 89 V C 0.978 177.048 176.094 -0.040 0.000 1.066 89 V CA -0.571 61.738 62.300 0.015 0.000 1.052 89 V CB 1.875 33.710 31.823 0.021 0.000 1.021 89 V HN 0.257 nan 8.190 nan 0.000 0.480 90 V N 3.904 123.774 119.914 -0.074 0.000 2.370 90 V HA 0.344 4.465 4.120 0.002 0.000 0.279 90 V C -0.063 175.934 176.094 -0.162 0.000 1.029 90 V CA -0.463 61.736 62.300 -0.169 0.000 0.870 90 V CB 1.487 33.172 31.823 -0.230 0.000 0.984 90 V HN 0.588 nan 8.190 nan 0.000 0.451 91 V N 5.890 125.676 119.914 -0.214 0.000 2.427 91 V HA 0.412 4.533 4.120 0.002 0.000 0.286 91 V C -0.045 175.942 176.094 -0.178 0.000 1.034 91 V CA -0.497 61.701 62.300 -0.169 0.000 0.893 91 V CB 1.898 33.512 31.823 -0.349 0.000 0.982 91 V HN 0.622 nan 8.190 nan 0.000 0.452 92 V N 3.757 123.634 119.914 -0.063 0.000 2.357 92 V HA 0.402 4.523 4.120 0.002 0.000 0.284 92 V C -0.502 175.606 176.094 0.024 0.000 1.018 92 V CA -0.481 61.785 62.300 -0.058 0.000 0.841 92 V CB 1.584 33.378 31.823 -0.049 0.000 0.991 92 V HN 0.914 nan 8.190 nan 0.000 0.437 93 D N 3.175 123.570 120.400 -0.008 0.000 2.344 93 D HA 0.332 4.973 4.640 0.002 0.000 0.239 93 D C 0.675 177.020 176.300 0.076 0.000 1.064 93 D CA -0.336 53.700 54.000 0.061 0.000 0.829 93 D CB 1.486 42.294 40.800 0.014 0.000 1.129 93 D HN 0.452 nan 8.370 nan 0.000 0.506 94 N N 0.826 119.590 118.700 0.108 0.000 2.463 94 N HA 0.011 4.752 4.740 0.002 0.000 0.181 94 N C 0.405 175.963 175.510 0.080 0.000 1.078 94 N CA 0.334 53.432 53.050 0.080 0.000 0.902 94 N CB 0.323 38.857 38.487 0.079 0.000 0.970 94 N HN 0.538 nan 8.380 nan 0.000 0.451 95 T N -2.155 112.459 114.554 0.099 0.000 2.788 95 T HA 0.124 4.475 4.350 0.002 0.000 0.287 95 T C 1.442 176.182 174.700 0.067 0.000 1.007 95 T CA -0.430 61.719 62.100 0.081 0.000 1.005 95 T CB 1.323 70.242 68.868 0.086 0.000 1.012 95 T HN 0.069 nan 8.240 nan 0.000 0.530 96 S N -0.345 115.379 115.700 0.042 0.000 2.561 96 S HA -0.054 4.417 4.470 0.002 0.000 0.225 96 S C 1.622 176.209 174.600 -0.022 0.000 0.977 96 S CA -0.103 58.105 58.200 0.013 0.000 0.926 96 S CB -1.013 62.181 63.200 -0.010 0.000 0.769 96 S HN 0.728 nan 8.310 nan 0.000 0.533 97 Y N 1.922 122.118 120.300 -0.173 0.000 2.128 97 Y HA -0.039 4.512 4.550 0.001 0.000 0.284 97 Y C 1.218 176.868 175.900 -0.417 0.000 1.154 97 Y CA 1.439 59.318 58.100 -0.369 0.000 1.149 97 Y CB -0.330 37.774 38.460 -0.594 0.000 0.976 97 Y HN 0.320 nan 8.280 nan 0.000 0.505 98 F N -0.740 119.175 119.950 -0.059 0.000 2.727 98 F HA 0.224 4.752 4.527 0.002 0.000 0.302 98 F C 1.946 177.684 175.800 -0.104 0.000 1.097 98 F CA -0.058 57.861 58.000 -0.135 0.000 1.330 98 F CB -0.220 38.686 39.000 -0.156 0.000 1.084 98 F HN -0.149 nan 8.300 nan 0.000 0.578 99 R N 0.008 120.536 120.500 0.047 0.000 2.105 99 R HA -0.123 4.218 4.340 0.002 0.000 0.239 99 R C 1.219 177.532 176.300 0.022 0.000 1.135 99 R CA 1.067 57.188 56.100 0.034 0.000 0.967 99 R CB -0.148 30.162 30.300 0.016 0.000 0.861 99 R HN 0.228 nan 8.270 nan 0.000 0.442 100 Q N 0.203 120.000 119.800 -0.005 0.000 2.220 100 Q HA 0.099 4.440 4.340 0.002 0.000 0.205 100 Q C -0.370 175.636 176.000 0.011 0.000 0.865 100 Q CA -0.095 55.706 55.803 -0.003 0.000 0.960 100 Q CB 0.213 28.938 28.738 -0.021 0.000 1.097 100 Q HN 0.155 nan 8.270 nan 0.000 0.493 101 N N 2.784 121.512 118.700 0.047 0.000 2.430 101 N HA 0.055 4.796 4.740 0.002 0.000 0.265 101 N C -1.723 173.843 175.510 0.093 0.000 1.100 101 N CA -1.463 51.645 53.050 0.096 0.000 0.961 101 N CB 1.505 40.123 38.487 0.219 0.000 1.075 101 N HN -0.081 nan 8.380 nan 0.000 0.478 102 P HA -0.028 nan 4.420 nan 0.000 0.226 102 P C -0.047 177.287 177.300 0.056 0.000 1.153 102 P CA 0.861 63.989 63.100 0.047 0.000 0.777 102 P CB 0.461 32.176 31.700 0.024 0.000 0.794 103 D N -0.334 120.115 120.400 0.082 0.000 2.349 103 D HA 0.060 4.701 4.640 0.002 0.000 0.224 103 D C 0.233 176.638 176.300 0.176 0.000 1.029 103 D CA 0.425 54.475 54.000 0.084 0.000 0.879 103 D CB 0.433 41.228 40.800 -0.008 0.000 0.906 103 D HN 0.092 nan 8.370 nan 0.000 0.528 104 V N 2.616 122.623 119.914 0.154 0.000 2.443 104 V HA 0.241 4.362 4.120 0.002 0.000 0.293 104 V C -2.351 173.779 176.094 0.061 0.000 1.021 104 V CA -1.860 60.506 62.300 0.111 0.000 0.848 104 V CB 2.287 34.159 31.823 0.080 0.000 0.998 104 V HN -0.162 nan 8.190 nan 0.000 0.424 105 P HA 0.187 nan 4.420 nan 0.000 0.271 105 P C -0.738 176.560 177.300 -0.002 0.000 1.216 105 P CA -0.241 62.872 63.100 0.021 0.000 0.771 105 P CB 0.796 32.509 31.700 0.021 0.000 0.864 106 L N 5.577 126.796 121.223 -0.007 0.000 2.301 106 L HA 0.384 4.725 4.340 0.002 0.000 0.278 106 L C -1.088 175.764 176.870 -0.031 0.000 1.022 106 L CA -0.377 54.456 54.840 -0.011 0.000 0.854 106 L CB 0.845 42.905 42.059 0.003 0.000 1.226 106 L HN 0.038 nan 8.230 nan 0.000 0.429 107 V N 5.451 125.338 119.914 -0.044 0.000 2.540 107 V HA 0.525 4.646 4.120 0.002 0.000 0.302 107 V C -0.476 175.580 176.094 -0.064 0.000 1.035 107 V CA -0.722 61.538 62.300 -0.067 0.000 0.873 107 V CB 2.084 33.857 31.823 -0.084 0.000 0.992 107 V HN 0.374 nan 8.190 nan 0.000 0.428 108 V N 7.163 127.042 119.914 -0.057 0.000 2.313 108 V HA 0.273 4.394 4.120 0.002 0.000 0.278 108 V C -1.677 174.382 176.094 -0.058 0.000 1.017 108 V CA -1.462 60.810 62.300 -0.046 0.000 0.823 108 V CB 1.605 33.429 31.823 0.002 0.000 1.010 108 V HN 0.703 nan 8.190 nan 0.000 0.443 109 P HA -0.140 nan 4.420 nan 0.000 0.217 109 P C 1.169 178.428 177.300 -0.068 0.000 1.148 109 P CA 1.097 64.138 63.100 -0.099 0.000 0.828 109 P CB 0.410 32.024 31.700 -0.144 0.000 0.783 110 E N -1.393 118.779 120.200 -0.046 0.000 2.347 110 E HA -0.064 4.287 4.350 0.002 0.000 0.196 110 E C 1.675 178.332 176.600 0.094 0.000 1.008 110 E CA 0.692 57.057 56.400 -0.059 0.000 0.852 110 E CB -0.416 29.217 29.700 -0.110 0.000 0.783 110 E HN 0.136 nan 8.360 nan 0.000 0.505 111 V N 1.085 121.066 119.914 0.111 0.000 2.806 111 V HA 0.022 4.143 4.120 0.002 0.000 0.239 111 V C 0.616 176.734 176.094 0.039 0.000 1.113 111 V CA 1.014 63.400 62.300 0.144 0.000 1.137 111 V CB 0.019 31.909 31.823 0.112 0.000 0.865 111 V HN 0.374 nan 8.190 nan 0.000 0.482 112 N N 0.024 118.675 118.700 -0.082 0.000 2.598 112 N HA 0.278 5.019 4.740 0.002 0.000 0.295 112 N C 0.652 175.910 175.510 -0.420 0.000 1.729 112 N CA 0.442 53.291 53.050 -0.335 0.000 0.877 112 N CB 0.470 38.771 38.487 -0.310 0.000 1.405 112 N HN 0.185 nan 8.380 nan 0.000 0.491 113 A N 1.045 123.738 122.820 -0.211 0.000 1.986 113 A HA -0.277 4.044 4.320 0.002 0.000 0.220 113 A C 1.893 179.401 177.584 -0.126 0.000 1.171 113 A CA 2.014 53.969 52.037 -0.137 0.000 0.640 113 A CB -1.249 17.715 19.000 -0.061 0.000 0.811 113 A HN 0.771 nan 8.150 nan 0.000 0.451 114 H N -1.335 117.737 119.070 0.003 0.000 2.457 114 H HA 0.156 4.713 4.556 0.002 0.000 0.297 114 H C 1.736 177.066 175.328 0.004 0.000 1.092 114 H CA 1.333 57.382 56.048 0.001 0.000 1.309 114 H CB -0.777 28.986 29.762 0.001 0.000 1.382 114 H HN 0.360 nan 8.280 nan 0.000 0.535 115 A N 1.239 123.939 122.820 -0.199 0.000 2.121 115 A HA 0.042 4.363 4.320 0.002 0.000 0.218 115 A C 2.294 179.888 177.584 0.017 0.000 1.154 115 A CA 0.975 53.001 52.037 -0.018 0.000 0.679 115 A CB -0.737 18.191 19.000 -0.120 0.000 0.795 115 A HN 0.465 nan 8.150 nan 0.000 0.458 116 L N -0.494 120.729 121.223 0.002 0.000 2.131 116 L HA -0.180 4.161 4.340 0.002 0.000 0.210 116 L C 1.772 178.691 176.870 0.082 0.000 1.092 116 L CA 1.091 55.968 54.840 0.061 0.000 0.759 116 L CB -0.603 41.481 42.059 0.043 0.000 0.903 116 L HN 0.245 nan 8.230 nan 0.000 0.435 117 D N 0.724 121.147 120.400 0.038 0.000 2.149 117 D HA -0.152 4.489 4.640 0.002 0.000 0.198 117 D C 1.802 178.054 176.300 -0.080 0.000 0.990 117 D CA 1.559 55.553 54.000 -0.010 0.000 0.839 117 D CB 0.038 40.843 40.800 0.008 0.000 0.948 117 D HN 0.337 nan 8.370 nan 0.000 0.460 118 A N 0.694 123.491 122.820 -0.039 0.000 2.462 118 A HA 0.104 4.425 4.320 0.002 0.000 0.261 118 A C 0.164 177.716 177.584 -0.054 0.000 1.323 118 A CA -0.387 51.612 52.037 -0.063 0.000 0.913 118 A CB -0.985 18.007 19.000 -0.014 0.000 1.028 118 A HN 0.329 nan 8.150 nan 0.000 0.511 119 H N -1.012 118.057 119.070 -0.002 0.000 2.852 119 H HA 0.261 4.818 4.556 0.002 0.000 0.362 119 H C -0.103 175.228 175.328 0.005 0.000 1.122 119 H CA -0.157 55.892 56.048 0.001 0.000 1.419 119 H CB 0.407 30.159 29.762 -0.016 0.000 1.401 119 H HN 0.105 nan 8.280 nan 0.000 0.609 120 N N 1.718 120.599 118.700 0.302 0.000 2.338 120 N HA 0.184 4.925 4.740 0.002 0.000 0.251 120 N C 0.685 176.386 175.510 0.317 0.000 1.199 120 N CA 0.511 53.692 53.050 0.219 0.000 0.879 120 N CB 1.237 39.758 38.487 0.058 0.000 1.159 120 N HN 0.990 nan 8.380 nan 0.000 0.514 121 G N 0.732 109.746 108.800 0.357 0.000 2.238 121 G HA2 -0.207 3.754 3.960 0.002 0.000 0.217 121 G HA3 -0.207 3.754 3.960 0.002 0.000 0.217 121 G C -0.050 174.730 174.900 -0.198 0.000 0.996 121 G CA -0.408 44.721 45.100 0.048 0.000 0.632 121 G HN 0.289 nan 8.290 nan 0.000 0.503 122 I N 2.372 122.810 120.570 -0.220 0.000 2.436 122 I HA 0.512 4.683 4.170 0.002 0.000 0.289 122 I C -0.499 175.454 176.117 -0.273 0.000 1.010 122 I CA -1.179 59.861 61.300 -0.434 0.000 1.098 122 I CB 1.759 39.204 38.000 -0.925 0.000 1.266 122 I HN -0.133 nan 8.210 nan 0.000 0.434 123 I N 4.904 125.323 120.570 -0.251 0.000 2.404 123 I HA 0.551 4.722 4.170 0.002 0.000 0.293 123 I C 0.344 176.392 176.117 -0.117 0.000 0.992 123 I CA -0.706 60.504 61.300 -0.151 0.000 1.149 123 I CB 1.587 39.498 38.000 -0.148 0.000 1.315 123 I HN 0.549 nan 8.210 nan 0.000 0.446 124 A N 5.129 127.911 122.820 -0.062 0.000 2.290 124 A HA 0.444 4.765 4.320 0.002 0.000 0.310 124 A C -0.132 177.441 177.584 -0.018 0.000 1.202 124 A CA -0.439 51.587 52.037 -0.018 0.000 0.837 124 A CB 0.963 19.978 19.000 0.025 0.000 1.139 124 A HN 0.877 nan 8.150 nan 0.000 0.509 125 C N 4.717 124.013 119.300 -0.007 0.000 2.435 125 C HA 0.657 5.117 4.460 0.002 0.000 0.375 125 C C -2.224 172.773 174.990 0.011 0.000 1.281 125 C CA -1.738 57.275 59.018 -0.009 0.000 1.963 125 C CB 0.012 27.748 27.740 -0.006 0.000 2.490 125 C HN 0.710 nan 8.230 nan 0.000 0.557 126 P HA 0.098 nan 4.420 nan 0.000 0.275 126 P C -0.392 176.929 177.300 0.035 0.000 1.266 126 P CA -0.211 62.901 63.100 0.021 0.000 0.793 126 P CB 0.343 32.053 31.700 0.017 0.000 1.074 127 N N 0.471 119.195 118.700 0.041 0.000 2.356 127 N HA -0.097 4.644 4.740 0.002 0.000 0.252 127 N C 1.150 176.704 175.510 0.072 0.000 1.241 127 N CA 0.039 53.123 53.050 0.055 0.000 0.861 127 N CB 0.401 38.917 38.487 0.048 0.000 1.075 127 N HN 0.510 nan 8.380 nan 0.000 0.461 128 C N 1.970 121.332 119.300 0.104 0.000 2.398 128 C HA -0.155 4.306 4.460 0.002 0.000 0.276 128 C C 2.881 177.968 174.990 0.162 0.000 1.222 128 C CA 1.058 60.159 59.018 0.139 0.000 1.746 128 C CB -1.817 26.039 27.740 0.193 0.000 2.039 128 C HN 0.818 nan 8.230 nan 0.000 0.470 129 S N 0.960 116.753 115.700 0.156 0.000 2.402 129 S HA -0.150 4.321 4.470 0.002 0.000 0.229 129 S C 1.561 176.199 174.600 0.062 0.000 1.021 129 S CA 1.968 60.228 58.200 0.100 0.000 0.974 129 S CB -1.280 61.922 63.200 0.002 0.000 0.800 129 S HN 0.706 nan 8.310 nan 0.000 0.484 130 T N 2.821 117.407 114.554 0.054 0.000 2.812 130 T HA 0.163 4.514 4.350 0.002 0.000 0.264 130 T C 1.732 176.456 174.700 0.040 0.000 1.042 130 T CA 1.256 63.379 62.100 0.039 0.000 1.140 130 T CB -0.464 68.424 68.868 0.032 0.000 0.870 130 T HN 0.361 nan 8.240 nan 0.000 0.445 131 I N 1.874 122.474 120.570 0.049 0.000 2.127 131 I HA -0.310 3.861 4.170 0.002 0.000 0.241 131 I C 2.981 179.130 176.117 0.054 0.000 1.075 131 I CA 1.736 63.064 61.300 0.047 0.000 1.334 131 I CB -0.556 37.473 38.000 0.049 0.000 1.040 131 I HN 0.421 nan 8.210 nan 0.000 0.405 132 Q N 0.733 120.569 119.800 0.059 0.000 2.170 132 Q HA -0.258 4.083 4.340 0.002 0.000 0.203 132 Q C 2.260 178.280 176.000 0.033 0.000 0.976 132 Q CA 1.671 57.505 55.803 0.051 0.000 0.858 132 Q CB -0.475 28.295 28.738 0.052 0.000 0.907 132 Q HN 0.532 nan 8.270 nan 0.000 0.433 133 M N -0.094 119.522 119.600 0.028 0.000 2.175 133 M HA -0.101 4.380 4.480 0.002 0.000 0.264 133 M C 1.831 178.133 176.300 0.004 0.000 1.063 133 M CA 1.220 56.528 55.300 0.014 0.000 1.119 133 M CB 0.111 32.721 32.600 0.017 0.000 1.377 133 M HN 0.269 nan 8.290 nan 0.000 0.415 134 M N -0.609 119.000 119.600 0.014 0.000 2.159 134 M HA -0.131 4.350 4.480 0.002 0.000 0.263 134 M C 2.106 178.410 176.300 0.006 0.000 1.063 134 M CA 1.257 56.562 55.300 0.007 0.000 1.110 134 M CB -1.266 31.349 32.600 0.025 0.000 1.374 134 M HN 0.192 nan 8.290 nan 0.000 0.411 135 V N 0.487 120.436 119.914 0.057 0.000 2.358 135 V HA -0.207 3.914 4.120 0.002 0.000 0.246 135 V C 2.691 178.784 176.094 -0.001 0.000 1.047 135 V CA 1.788 64.168 62.300 0.133 0.000 1.035 135 V CB -1.287 30.633 31.823 0.162 0.000 0.658 135 V HN 0.479 nan 8.190 nan 0.000 0.452 136 A N -0.694 122.115 122.820 -0.018 0.000 1.929 136 A HA -0.023 4.298 4.320 0.002 0.000 0.216 136 A C 2.147 179.664 177.584 -0.112 0.000 1.176 136 A CA 1.419 53.432 52.037 -0.039 0.000 0.628 136 A CB -0.290 18.709 19.000 -0.001 0.000 0.816 136 A HN 0.502 nan 8.150 nan 0.000 0.444 137 L N -1.445 119.707 121.223 -0.119 0.000 2.408 137 L HA 0.015 4.356 4.340 0.002 0.000 0.215 137 L C 2.408 179.169 176.870 -0.182 0.000 1.081 137 L CA 0.858 55.631 54.840 -0.112 0.000 0.840 137 L CB -0.264 41.758 42.059 -0.062 0.000 1.002 137 L HN 0.390 nan 8.230 nan 0.000 0.468 138 E N 1.562 121.589 120.200 -0.288 0.000 2.070 138 E HA -0.200 4.151 4.350 0.002 0.000 0.197 138 E C -0.722 175.614 176.600 -0.441 0.000 1.004 138 E CA 1.895 58.088 56.400 -0.345 0.000 0.805 138 E CB -1.097 28.399 29.700 -0.340 0.000 0.744 138 E HN 0.247 nan 8.360 nan 0.000 0.451 139 P HA -0.122 nan 4.420 nan 0.000 0.219 139 P C 1.417 178.650 177.300 -0.110 0.000 1.146 139 P CA 1.063 63.916 63.100 -0.413 0.000 0.808 139 P CB 0.049 31.516 31.700 -0.390 0.000 0.779 140 V N 0.597 120.495 119.914 -0.028 0.000 2.346 140 V HA -0.120 4.001 4.120 0.002 0.000 0.244 140 V C 2.962 179.148 176.094 0.153 0.000 1.037 140 V CA 1.568 63.996 62.300 0.213 0.000 1.029 140 V CB -1.120 30.792 31.823 0.149 0.000 0.663 140 V HN 0.039 nan 8.190 nan 0.000 0.454 141 R N -0.053 120.458 120.500 0.019 0.000 2.105 141 R HA -0.232 4.109 4.340 0.002 0.000 0.239 141 R C 2.361 178.638 176.300 -0.039 0.000 1.135 141 R CA 1.909 58.011 56.100 0.003 0.000 0.967 141 R CB -0.213 30.071 30.300 -0.026 0.000 0.861 141 R HN 0.589 nan 8.270 nan 0.000 0.442 142 Q N -0.287 119.462 119.800 -0.085 0.000 2.124 142 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 142 Q C 1.737 177.607 176.000 -0.218 0.000 0.977 142 Q CA 1.713 57.448 55.803 -0.113 0.000 0.850 142 Q CB 0.145 28.830 28.738 -0.087 0.000 0.901 142 Q HN 0.325 nan 8.270 nan 0.000 0.429 143 K N -1.720 118.447 120.400 -0.388 0.000 2.308 143 K HA 0.020 4.341 4.320 0.002 0.000 0.197 143 K C 0.975 177.055 176.600 -0.866 0.000 1.049 143 K CA 0.353 56.141 56.287 -0.832 0.000 0.991 143 K CB 0.648 32.165 32.500 -1.638 0.000 0.836 143 K HN 0.247 nan 8.250 nan 0.000 0.500 144 W N 0.676 121.960 121.300 -0.027 0.000 2.324 144 W HA 0.282 4.943 4.660 0.002 0.000 0.316 144 W C 0.322 176.820 176.519 -0.034 0.000 0.927 144 W CA 0.228 57.556 57.345 -0.028 0.000 1.438 144 W CB 0.340 29.781 29.460 -0.033 0.000 1.085 144 W HN 0.119 nan 8.180 nan 0.000 0.532 145 G N 2.145 111.016 108.800 0.118 0.000 2.814 145 G HA2 -0.209 3.752 3.960 0.002 0.000 0.677 145 G HA3 -0.209 3.752 3.960 0.002 0.000 0.677 145 G C -1.370 173.565 174.900 0.058 0.000 1.429 145 G CA -0.738 44.400 45.100 0.062 0.000 0.868 145 G HN 0.055 nan 8.290 nan 0.000 0.553 146 L N 0.701 121.936 121.223 0.020 0.000 2.439 146 L HA 0.386 4.727 4.340 0.002 0.000 0.270 146 L C 0.553 177.417 176.870 -0.009 0.000 0.972 146 L CA -0.756 54.082 54.840 -0.005 0.000 0.836 146 L CB 1.884 43.935 42.059 -0.015 0.000 1.255 146 L HN 0.752 nan 8.230 nan 0.000 0.404 147 D N 2.111 122.499 120.400 -0.020 0.000 2.269 147 D HA 0.074 4.715 4.640 0.002 0.000 0.220 147 D C 0.410 176.702 176.300 -0.014 0.000 0.962 147 D CA 0.904 54.896 54.000 -0.013 0.000 0.884 147 D CB 0.702 41.495 40.800 -0.011 0.000 1.023 147 D HN 0.572 nan 8.370 nan 0.000 0.484 148 R N -0.746 119.735 120.500 -0.031 0.000 2.739 148 R HA 0.610 4.951 4.340 0.002 0.000 0.271 148 R C -1.441 174.836 176.300 -0.039 0.000 1.010 148 R CA -0.770 55.321 56.100 -0.014 0.000 0.897 148 R CB 0.938 31.253 30.300 0.025 0.000 1.236 148 R HN -0.081 nan 8.270 nan 0.000 0.466 149 I N 2.393 122.965 120.570 0.004 0.000 2.533 149 I HA 0.446 4.617 4.170 0.002 0.000 0.290 149 I C -0.629 175.545 176.117 0.095 0.000 1.056 149 I CA -1.020 60.292 61.300 0.020 0.000 1.057 149 I CB 2.296 40.303 38.000 0.011 0.000 1.240 149 I HN 0.470 nan 8.210 nan 0.000 0.423 150 I N 6.458 127.132 120.570 0.173 0.000 2.436 150 I HA 0.504 4.675 4.170 0.002 0.000 0.289 150 I C -0.870 175.354 176.117 0.178 0.000 1.010 150 I CA -0.871 60.540 61.300 0.186 0.000 1.098 150 I CB 2.278 40.412 38.000 0.224 0.000 1.266 150 I HN 0.236 nan 8.210 nan 0.000 0.434 151 V N 5.442 125.441 119.914 0.142 0.000 2.709 151 V HA 0.578 4.699 4.120 0.002 0.000 0.308 151 V C -0.704 175.469 176.094 0.131 0.000 1.062 151 V CA -0.027 62.357 62.300 0.140 0.000 0.901 151 V CB 2.368 34.251 31.823 0.100 0.000 1.003 151 V HN 0.742 nan 8.190 nan 0.000 0.425 152 S N 4.059 119.860 115.700 0.168 0.000 2.498 152 S HA 0.660 5.131 4.470 0.002 0.000 0.317 152 S C -0.158 174.548 174.600 0.177 0.000 1.090 152 S CA -0.367 57.910 58.200 0.129 0.000 1.089 152 S CB 1.573 64.855 63.200 0.136 0.000 0.997 152 S HN 1.108 nan 8.310 nan 0.000 0.470 153 T N 0.324 114.905 114.554 0.046 0.000 2.944 153 T HA 0.671 5.022 4.350 0.002 0.000 0.284 153 T C -1.024 173.662 174.700 -0.023 0.000 1.010 153 T CA -0.585 61.568 62.100 0.089 0.000 1.025 153 T CB 0.630 69.484 68.868 -0.023 0.000 1.079 153 T HN 0.536 nan 8.240 nan 0.000 0.516 154 Y N 0.473 120.756 120.300 -0.029 0.000 2.592 154 Y HA 0.349 4.900 4.550 0.002 0.000 0.354 154 Y C 0.342 176.245 175.900 0.006 0.000 1.063 154 Y CA -1.010 57.110 58.100 0.033 0.000 1.205 154 Y CB 1.068 39.606 38.460 0.129 0.000 1.106 154 Y HN 0.575 nan 8.280 nan 0.000 0.649 155 Q N 1.749 121.571 119.800 0.036 0.000 2.241 155 Q HA 0.715 5.056 4.340 0.002 0.000 0.254 155 Q C -0.172 175.926 176.000 0.163 0.000 0.917 155 Q CA -0.842 54.919 55.803 -0.070 0.000 0.919 155 Q CB 2.046 30.506 28.738 -0.465 0.000 1.237 155 Q HN 0.692 nan 8.270 nan 0.000 0.434 156 A N 1.476 124.551 122.820 0.424 0.000 2.386 156 A HA 0.176 4.497 4.320 0.002 0.000 0.248 156 A C 1.147 178.851 177.584 0.199 0.000 1.082 156 A CA -0.267 51.921 52.037 0.251 0.000 0.789 156 A CB 0.290 19.392 19.000 0.170 0.000 1.025 156 A HN 0.764 nan 8.150 nan 0.000 0.490 157 V N 0.039 120.019 119.914 0.109 0.000 2.809 157 V HA -0.131 3.990 4.120 0.002 0.000 0.256 157 V C 2.015 178.151 176.094 0.069 0.000 1.080 157 V CA 2.176 64.522 62.300 0.077 0.000 1.102 157 V CB -1.385 30.463 31.823 0.042 0.000 0.705 157 V HN 1.109 nan 8.190 nan 0.000 0.475 158 S N 1.403 117.139 115.700 0.059 0.000 2.469 158 S HA -0.012 4.459 4.470 0.002 0.000 0.238 158 S C 2.013 176.642 174.600 0.049 0.000 0.998 158 S CA 1.168 59.388 58.200 0.034 0.000 0.957 158 S CB -1.043 62.161 63.200 0.006 0.000 0.764 158 S HN 0.805 nan 8.310 nan 0.000 0.514 159 G N 1.250 110.114 108.800 0.107 0.000 2.479 159 G HA2 0.095 4.056 3.960 0.002 0.000 0.220 159 G HA3 0.095 4.056 3.960 0.002 0.000 0.220 159 G C 1.287 176.245 174.900 0.096 0.000 1.115 159 G CA 0.542 45.730 45.100 0.148 0.000 0.757 159 G HN 0.820 nan 8.290 nan 0.000 0.560 160 A N -0.500 122.363 122.820 0.073 0.000 2.307 160 A HA 0.585 4.906 4.320 0.002 0.000 0.218 160 A C 1.301 178.905 177.584 0.032 0.000 1.228 160 A CA 1.118 53.183 52.037 0.047 0.000 0.857 160 A CB -0.437 18.588 19.000 0.042 0.000 0.897 160 A HN 1.722 nan 8.150 nan 0.000 0.495 161 G N -2.152 106.666 108.800 0.030 0.000 2.655 161 G HA2 -0.093 3.868 3.960 0.002 0.000 0.680 161 G HA3 -0.093 3.868 3.960 0.002 0.000 0.680 161 G C 0.358 175.264 174.900 0.009 0.000 1.302 161 G CA -0.037 45.073 45.100 0.017 0.000 0.872 161 G HN 0.318 nan 8.290 nan 0.000 0.540 162 M N 0.887 120.488 119.600 0.002 0.000 2.159 162 M HA 0.107 4.588 4.480 0.002 0.000 0.263 162 M C 2.599 178.896 176.300 -0.004 0.000 1.063 162 M CA 3.296 58.595 55.300 -0.003 0.000 1.110 162 M CB -0.814 31.782 32.600 -0.008 0.000 1.374 162 M HN 1.143 nan 8.290 nan 0.000 0.411 163 G N -1.001 107.795 108.800 -0.006 0.000 2.422 163 G HA2 -0.154 3.807 3.960 0.002 0.000 0.218 163 G HA3 -0.154 3.807 3.960 0.002 0.000 0.218 163 G C 1.527 176.419 174.900 -0.012 0.000 1.146 163 G CA 0.928 46.021 45.100 -0.012 0.000 0.769 163 G HN 0.616 nan 8.290 nan 0.000 0.547 164 A N 0.596 123.413 122.820 -0.005 0.000 1.969 164 A HA 0.130 4.451 4.320 0.002 0.000 0.218 164 A C 2.368 179.953 177.584 0.002 0.000 1.169 164 A CA 1.044 53.081 52.037 0.000 0.000 0.635 164 A CB -0.266 18.742 19.000 0.015 0.000 0.810 164 A HN 0.383 nan 8.150 nan 0.000 0.445 165 I N -0.308 120.264 120.570 0.003 0.000 2.179 165 I HA -0.265 3.906 4.170 0.002 0.000 0.242 165 I C 2.336 178.451 176.117 -0.004 0.000 1.088 165 I CA 1.188 62.489 61.300 0.002 0.000 1.357 165 I CB -0.372 37.629 38.000 0.002 0.000 1.051 165 I HN 0.278 nan 8.210 nan 0.000 0.409 166 L N 0.312 121.532 121.223 -0.005 0.000 2.056 166 L HA -0.207 4.134 4.340 0.002 0.000 0.207 166 L C 2.622 179.489 176.870 -0.005 0.000 1.078 166 L CA 1.419 56.256 54.840 -0.005 0.000 0.749 166 L CB -0.624 41.432 42.059 -0.004 0.000 0.901 166 L HN 0.311 nan 8.230 nan 0.000 0.433 167 E N -0.041 120.154 120.200 -0.008 0.000 2.077 167 E HA -0.212 4.139 4.350 0.002 0.000 0.193 167 E C 1.955 178.549 176.600 -0.009 0.000 0.989 167 E CA 1.880 58.274 56.400 -0.010 0.000 0.800 167 E CB 0.084 29.770 29.700 -0.023 0.000 0.746 167 E HN 0.369 nan 8.360 nan 0.000 0.452 168 T N 0.683 115.230 114.554 -0.012 0.000 2.737 168 T HA -0.160 4.191 4.350 0.002 0.000 0.265 168 T C 1.828 176.508 174.700 -0.033 0.000 1.038 168 T CA 1.484 63.570 62.100 -0.023 0.000 1.144 168 T CB -0.191 68.664 68.868 -0.021 0.000 0.866 168 T HN 0.275 nan 8.240 nan 0.000 0.434 169 Q N 0.554 120.341 119.800 -0.021 0.000 2.079 169 Q HA -0.126 4.215 4.340 0.002 0.000 0.200 169 Q C 2.499 178.493 176.000 -0.010 0.000 0.974 169 Q CA 1.412 57.204 55.803 -0.019 0.000 0.840 169 Q CB -0.165 28.567 28.738 -0.010 0.000 0.898 169 Q HN 0.525 nan 8.270 nan 0.000 0.430 170 R N 0.706 121.206 120.500 -0.000 0.000 2.115 170 R HA -0.059 4.282 4.340 0.002 0.000 0.226 170 R C 1.564 177.876 176.300 0.020 0.000 1.100 170 R CA 1.439 57.546 56.100 0.013 0.000 0.980 170 R CB -0.168 30.142 30.300 0.017 0.000 0.875 170 R HN 0.176 nan 8.270 nan 0.000 0.445 171 E N 0.865 121.073 120.200 0.013 0.000 2.077 171 E HA -0.124 4.227 4.350 0.002 0.000 0.193 171 E C 1.973 178.587 176.600 0.023 0.000 0.989 171 E CA 1.525 57.940 56.400 0.025 0.000 0.800 171 E CB -0.127 29.582 29.700 0.014 0.000 0.746 171 E HN 0.334 nan 8.360 nan 0.000 0.452 172 L N 0.455 121.663 121.223 -0.025 0.000 2.083 172 L HA -0.174 4.167 4.340 0.002 0.000 0.209 172 L C 2.567 179.460 176.870 0.039 0.000 1.083 172 L CA 1.081 55.895 54.840 -0.045 0.000 0.752 172 L CB -0.262 41.718 42.059 -0.131 0.000 0.899 172 L HN 0.053 nan 8.230 nan 0.000 0.433 173 R N -0.164 120.354 120.500 0.030 0.000 2.092 173 R HA -0.140 4.201 4.340 0.002 0.000 0.231 173 R C 2.140 178.474 176.300 0.057 0.000 1.119 173 R CA 1.156 57.281 56.100 0.043 0.000 0.970 173 R CB -0.190 30.128 30.300 0.029 0.000 0.864 173 R HN 0.464 nan 8.270 nan 0.000 0.440 174 E N 0.104 120.339 120.200 0.059 0.000 2.110 174 E HA -0.149 4.202 4.350 0.002 0.000 0.193 174 E C 2.031 178.681 176.600 0.084 0.000 0.988 174 E CA 1.284 57.722 56.400 0.064 0.000 0.804 174 E CB 0.082 29.821 29.700 0.064 0.000 0.745 174 E HN 0.107 nan 8.360 nan 0.000 0.458 175 V N 1.281 121.267 119.914 0.121 0.000 2.283 175 V HA -0.225 3.896 4.120 0.002 0.000 0.243 175 V C 2.273 178.451 176.094 0.140 0.000 1.039 175 V CA 1.428 63.825 62.300 0.161 0.000 1.016 175 V CB -0.343 31.667 31.823 0.312 0.000 0.650 175 V HN 0.228 nan 8.190 nan 0.000 0.449 176 L N 0.154 121.472 121.223 0.158 0.000 2.179 176 L HA -0.039 4.302 4.340 0.002 0.000 0.208 176 L C 2.193 179.108 176.870 0.075 0.000 1.096 176 L CA 1.121 56.036 54.840 0.126 0.000 0.779 176 L CB -0.437 41.710 42.059 0.146 0.000 0.922 176 L HN 0.382 nan 8.230 nan 0.000 0.443 177 N N -1.000 117.738 118.700 0.064 0.000 2.439 177 N HA -0.053 4.688 4.740 0.002 0.000 0.176 177 N C 0.969 176.502 175.510 0.038 0.000 1.029 177 N CA 0.766 53.843 53.050 0.045 0.000 0.886 177 N CB 0.109 38.620 38.487 0.039 0.000 1.057 177 N HN 0.202 nan 8.380 nan 0.000 0.437 178 D N -0.400 120.025 120.400 0.042 0.000 2.379 178 D HA 0.181 4.822 4.640 0.002 0.000 0.208 178 D C 0.881 177.202 176.300 0.035 0.000 1.065 178 D CA 0.348 54.369 54.000 0.035 0.000 0.848 178 D CB 0.486 41.307 40.800 0.036 0.000 0.949 178 D HN 0.281 nan 8.370 nan 0.000 0.509 179 G N 1.159 109.984 108.800 0.041 0.000 2.147 179 G HA2 -0.279 3.682 3.960 0.002 0.000 0.244 179 G HA3 -0.279 3.682 3.960 0.002 0.000 0.244 179 G C 0.397 175.319 174.900 0.036 0.000 1.005 179 G CA 0.211 45.331 45.100 0.033 0.000 0.713 179 G HN 0.270 nan 8.290 nan 0.000 0.515 180 V N 0.564 120.509 119.914 0.052 0.000 2.715 180 V HA 0.219 4.340 4.120 0.002 0.000 0.299 180 V C 1.190 177.321 176.094 0.061 0.000 1.054 180 V CA 0.014 62.348 62.300 0.055 0.000 1.077 180 V CB 1.206 33.069 31.823 0.066 0.000 0.972 180 V HN 0.364 nan 8.190 nan 0.000 0.484 181 K N 5.677 126.107 120.400 0.050 0.000 2.350 181 K HA 0.159 4.480 4.320 0.002 0.000 0.279 181 K C -1.620 175.026 176.600 0.076 0.000 1.027 181 K CA -1.222 55.093 56.287 0.047 0.000 0.969 181 K CB 0.733 33.252 32.500 0.032 0.000 0.954 181 K HN 0.381 nan 8.250 nan 0.000 0.474 182 P HA -0.242 nan 4.420 nan 0.000 0.216 182 P C 1.139 178.500 177.300 0.101 0.000 1.154 182 P CA 1.281 64.463 63.100 0.137 0.000 0.865 182 P CB -0.050 31.760 31.700 0.183 0.000 0.789 183 C N -2.798 116.546 119.300 0.074 0.000 2.472 183 C HA 0.062 4.523 4.460 0.002 0.000 0.278 183 C C 1.677 176.710 174.990 0.071 0.000 1.447 183 C CA 0.120 59.175 59.018 0.062 0.000 1.773 183 C CB -1.754 26.008 27.740 0.037 0.000 1.793 183 C HN 0.122 nan 8.230 nan 0.000 0.544 184 D N 0.845 121.289 120.400 0.073 0.000 2.350 184 D HA 0.245 4.886 4.640 0.002 0.000 0.213 184 D C 0.845 177.204 176.300 0.099 0.000 1.031 184 D CA 0.102 54.149 54.000 0.078 0.000 0.861 184 D CB -0.076 40.762 40.800 0.062 0.000 0.926 184 D HN 0.533 nan 8.370 nan 0.000 0.520 185 L N 0.633 121.920 121.223 0.106 0.000 2.483 185 L HA 0.071 4.412 4.340 0.002 0.000 0.275 185 L C 0.557 177.517 176.870 0.150 0.000 1.220 185 L CA 0.015 54.927 54.840 0.120 0.000 0.833 185 L CB 0.299 42.421 42.059 0.104 0.000 1.102 185 L HN 0.038 nan 8.230 nan 0.000 0.490 186 H N 1.845 120.949 119.070 0.057 0.000 2.488 186 H HA 0.633 5.189 4.556 0.001 0.000 0.322 186 H C -0.703 174.651 175.328 0.043 0.000 1.078 186 H CA -0.417 55.662 56.048 0.051 0.000 1.260 186 H CB 1.240 31.022 29.762 0.033 0.000 1.425 186 H HN 0.644 nan 8.280 nan 0.000 0.471 187 A N 4.181 126.731 122.820 -0.449 0.000 2.355 187 A HA 0.401 4.722 4.320 0.002 0.000 0.324 187 A C 0.259 177.523 177.584 -0.533 0.000 1.117 187 A CA -0.638 51.194 52.037 -0.342 0.000 0.785 187 A CB 1.196 20.144 19.000 -0.086 0.000 1.254 187 A HN 0.922 nan 8.150 nan 0.000 0.453 188 E N 1.090 121.033 120.200 -0.428 0.000 2.453 188 E HA 0.187 4.538 4.350 0.002 0.000 0.211 188 E C 0.751 176.846 176.600 -0.842 0.000 0.897 188 E CA 0.582 56.650 56.400 -0.554 0.000 1.063 188 E CB 0.497 30.029 29.700 -0.280 0.000 1.080 188 E HN 0.747 nan 8.360 nan 0.000 0.512 189 I N 0.255 120.575 120.570 -0.418 0.000 3.623 189 I HA 0.071 4.242 4.170 0.002 0.000 0.253 189 I C 0.715 176.885 176.117 0.088 0.000 1.144 189 I CA -0.059 61.129 61.300 -0.186 0.000 1.461 189 I CB 0.377 38.322 38.000 -0.090 0.000 1.575 189 I HN -0.139 nan 8.210 nan 0.000 0.445 190 L N 3.433 124.692 121.223 0.060 0.000 2.461 190 L HA 0.087 4.428 4.340 0.002 0.000 0.272 190 L C -1.379 175.565 176.870 0.123 0.000 1.197 190 L CA -1.063 53.832 54.840 0.092 0.000 0.836 190 L CB 0.103 42.201 42.059 0.065 0.000 1.105 190 L HN 0.018 nan 8.230 nan 0.000 0.477 191 P HA -0.066 nan 4.420 nan 0.000 0.225 191 P C 0.217 177.545 177.300 0.047 0.000 1.156 191 P CA 0.645 63.790 63.100 0.074 0.000 0.787 191 P CB 0.543 32.296 31.700 0.090 0.000 0.802 192 S N -1.233 114.497 115.700 0.050 0.000 2.668 192 S HA 0.529 5.000 4.470 0.002 0.000 0.277 192 S C 1.230 175.893 174.600 0.105 0.000 1.170 192 S CA -0.259 57.967 58.200 0.043 0.000 0.994 192 S CB 0.757 63.958 63.200 0.001 0.000 1.051 192 S HN 0.038 nan 8.310 nan 0.000 0.484 193 G N 3.218 112.081 108.800 0.105 0.000 2.442 193 G HA2 -0.071 3.890 3.960 0.002 0.000 0.219 193 G HA3 -0.071 3.890 3.960 0.002 0.000 0.219 193 G C 1.265 176.256 174.900 0.153 0.000 1.141 193 G CA 0.997 46.179 45.100 0.136 0.000 0.763 193 G HN 0.986 nan 8.290 nan 0.000 0.554 194 G N -0.630 108.214 108.800 0.073 0.000 2.551 194 G HA2 0.055 4.016 3.960 0.002 0.000 0.216 194 G HA3 0.055 4.016 3.960 0.002 0.000 0.216 194 G C 0.551 175.467 174.900 0.026 0.000 1.137 194 G CA 0.322 45.449 45.100 0.045 0.000 0.798 194 G HN 0.336 nan 8.290 nan 0.000 0.536 195 D N -0.371 120.023 120.400 -0.010 0.000 2.398 195 D HA 0.223 4.864 4.640 0.002 0.000 0.247 195 D C 1.433 177.617 176.300 -0.192 0.000 1.227 195 D CA -0.248 53.706 54.000 -0.077 0.000 0.980 195 D CB 0.951 41.701 40.800 -0.083 0.000 1.106 195 D HN -0.015 nan 8.370 nan 0.000 0.493 196 K N 0.059 120.353 120.400 -0.176 0.000 2.062 196 K HA 0.016 4.336 4.320 0.002 0.000 0.205 196 K C 0.374 176.777 176.600 -0.328 0.000 1.051 196 K CA 0.907 57.093 56.287 -0.168 0.000 0.941 196 K CB 0.215 32.665 32.500 -0.085 0.000 0.719 196 K HN 0.188 nan 8.250 nan 0.000 0.440 197 K N 0.935 121.048 120.400 -0.478 0.000 2.259 197 K HA 0.296 4.617 4.320 0.002 0.000 0.252 197 K C -0.771 175.230 176.600 -0.998 0.000 0.936 197 K CA -0.599 55.331 56.287 -0.595 0.000 0.810 197 K CB 1.803 34.039 32.500 -0.440 0.000 1.143 197 K HN 0.072 nan 8.250 nan 0.000 0.427 198 H N 1.543 120.315 119.070 -0.497 0.000 2.572 198 H HA 0.370 4.926 4.556 0.001 0.000 0.359 198 H C -0.981 174.068 175.328 -0.464 0.000 1.134 198 H CA -0.503 55.275 56.048 -0.451 0.000 1.187 198 H CB 1.288 30.902 29.762 -0.247 0.000 1.597 198 H HN 0.439 nan 8.280 nan 0.000 0.524 199 Y N 0.156 120.506 120.300 0.084 0.000 2.512 199 Y HA 0.287 4.838 4.550 0.001 0.000 0.348 199 Y C -2.232 173.687 175.900 0.032 0.000 0.990 199 Y CA -3.003 55.124 58.100 0.044 0.000 1.033 199 Y CB 1.166 39.648 38.460 0.037 0.000 1.259 199 Y HN 0.422 nan 8.280 nan 0.000 0.461 200 P HA 0.062 nan 4.420 nan 0.000 0.269 200 P C 0.368 177.731 177.300 0.105 0.000 1.209 200 P CA 0.189 63.359 63.100 0.117 0.000 0.776 200 P CB 0.978 32.743 31.700 0.109 0.000 0.876 201 I N 2.366 122.974 120.570 0.063 0.000 3.939 201 I HA 0.226 4.397 4.170 0.002 0.000 0.313 201 I C 0.502 176.618 176.117 -0.002 0.000 1.274 201 I CA -0.015 61.308 61.300 0.039 0.000 1.301 201 I CB -0.491 37.525 38.000 0.027 0.000 1.105 201 I HN 0.275 nan 8.210 nan 0.000 0.427 202 A N 0.537 123.341 122.820 -0.028 0.000 2.561 202 A HA 0.140 4.461 4.320 0.002 0.000 0.251 202 A C 0.148 177.719 177.584 -0.022 0.000 1.062 202 A CA 0.142 52.092 52.037 -0.146 0.000 0.761 202 A CB -1.235 17.712 19.000 -0.088 0.000 0.986 202 A HN 0.439 nan 8.150 nan 0.000 0.510 203 F N 0.012 119.984 119.950 0.038 0.000 3.093 203 F HA -0.200 4.328 4.527 0.001 0.000 0.287 203 F C 0.478 176.295 175.800 0.028 0.000 0.882 203 F CA 1.422 59.442 58.000 0.033 0.000 1.063 203 F CB -1.967 37.049 39.000 0.027 0.000 1.097 203 F HN 0.764 nan 8.300 nan 0.000 0.604 204 N N 0.134 118.909 118.700 0.125 0.000 2.509 204 N HA 0.850 5.591 4.740 0.002 0.000 0.280 204 N C -1.195 174.350 175.510 0.057 0.000 1.306 204 N CA -0.230 52.871 53.050 0.085 0.000 0.782 204 N CB 1.971 40.499 38.487 0.069 0.000 1.493 204 N HN 0.152 nan 8.380 nan 0.000 0.498 205 A N 1.659 124.501 122.820 0.035 0.000 2.375 205 A HA 0.551 4.872 4.320 0.002 0.000 0.291 205 A C -1.319 176.265 177.584 -0.000 0.000 1.160 205 A CA -0.502 51.543 52.037 0.013 0.000 0.747 205 A CB 0.092 19.092 19.000 -0.000 0.000 1.170 205 A HN 0.547 nan 8.150 nan 0.000 0.458 206 L N 4.841 126.070 121.223 0.010 0.000 2.262 206 L HA 0.387 4.728 4.340 0.002 0.000 0.288 206 L C -1.738 175.136 176.870 0.006 0.000 1.035 206 L CA -1.771 53.084 54.840 0.026 0.000 0.820 206 L CB 2.043 44.145 42.059 0.072 0.000 1.204 206 L HN 0.517 nan 8.230 nan 0.000 0.424 207 P HA 0.015 nan 4.420 nan 0.000 0.226 207 P C -0.669 176.637 177.300 0.010 0.000 1.758 207 P CA 0.071 63.166 63.100 -0.009 0.000 0.896 207 P CB 0.178 31.875 31.700 -0.004 0.000 1.784 208 Q N 1.036 120.830 119.800 -0.010 0.000 2.263 208 Q HA 0.461 4.802 4.340 0.002 0.000 0.262 208 Q C -1.740 174.208 176.000 -0.088 0.000 0.984 208 Q CA -0.600 55.148 55.803 -0.091 0.000 0.813 208 Q CB 1.798 30.520 28.738 -0.027 0.000 1.299 208 Q HN 0.109 nan 8.270 nan 0.000 0.428 209 I N 3.576 124.064 120.570 -0.136 0.000 2.498 209 I HA 0.375 4.546 4.170 0.002 0.000 0.290 209 I C -0.153 175.903 176.117 -0.100 0.000 1.032 209 I CA -0.548 60.700 61.300 -0.087 0.000 1.073 209 I CB 1.766 39.724 38.000 -0.070 0.000 1.251 209 I HN 0.865 nan 8.210 nan 0.000 0.426 210 D N 2.314 122.681 120.400 -0.055 0.000 4.136 210 D HA -0.175 4.466 4.640 0.002 0.000 0.291 210 D C -0.757 175.501 176.300 -0.069 0.000 2.238 210 D CA 0.930 54.915 54.000 -0.025 0.000 1.141 210 D CB 0.283 41.104 40.800 0.036 0.000 1.027 210 D HN 0.366 nan 8.370 nan 0.000 1.223 211 V N -1.666 118.269 119.914 0.036 0.000 3.109 211 V HA 0.703 4.824 4.120 0.002 0.000 0.317 211 V C 0.634 176.741 176.094 0.021 0.000 1.074 211 V CA -0.753 61.581 62.300 0.056 0.000 1.033 211 V CB 0.782 32.697 31.823 0.154 0.000 1.111 211 V HN 0.361 nan 8.190 nan 0.000 0.458 212 F N 1.639 121.657 119.950 0.115 0.000 2.429 212 F HA 0.522 5.051 4.527 0.002 0.000 0.348 212 F C 1.302 177.081 175.800 -0.035 0.000 1.109 212 F CA 0.468 58.485 58.000 0.029 0.000 1.232 212 F CB 1.374 40.381 39.000 0.013 0.000 1.157 212 F HN 0.929 nan 8.300 nan 0.000 0.564 213 T N -1.871 112.659 114.554 -0.039 0.000 2.849 213 T HA 0.207 4.558 4.350 0.002 0.000 0.276 213 T C 0.671 175.373 174.700 0.003 0.000 0.971 213 T CA -0.795 61.184 62.100 -0.203 0.000 0.949 213 T CB 0.895 69.470 68.868 -0.488 0.000 1.093 213 T HN 0.451 nan 8.240 nan 0.000 0.545 214 D N 0.722 121.111 120.400 -0.018 0.000 2.348 214 D HA -0.023 4.618 4.640 0.002 0.000 0.216 214 D C 1.392 177.709 176.300 0.029 0.000 0.970 214 D CA 0.673 54.683 54.000 0.016 0.000 0.889 214 D CB -0.207 40.600 40.800 0.011 0.000 0.912 214 D HN 0.724 nan 8.370 nan 0.000 0.524 215 N N -0.260 118.470 118.700 0.049 0.000 2.235 215 N HA -0.057 4.684 4.740 0.002 0.000 0.209 215 N C -0.230 175.392 175.510 0.187 0.000 1.122 215 N CA 0.118 53.229 53.050 0.101 0.000 0.845 215 N CB 0.461 38.998 38.487 0.084 0.000 1.004 215 N HN -0.240 nan 8.380 nan 0.000 0.499 216 D N -1.624 118.867 120.400 0.151 0.000 2.911 216 D HA -0.204 4.437 4.640 0.002 0.000 0.199 216 D C -0.891 175.528 176.300 0.198 0.000 1.041 216 D CA 0.838 54.916 54.000 0.131 0.000 1.013 216 D CB -1.715 39.084 40.800 -0.002 0.000 1.093 216 D HN 0.464 nan 8.370 nan 0.000 0.431 217 Y N 0.946 121.306 120.300 0.100 0.000 2.307 217 Y HA 0.352 4.903 4.550 0.002 0.000 0.324 217 Y C 1.848 177.737 175.900 -0.019 0.000 1.238 217 Y CA 0.033 58.163 58.100 0.051 0.000 1.280 217 Y CB 0.884 39.331 38.460 -0.021 0.000 1.248 217 Y HN -0.118 nan 8.280 nan 0.000 0.508 218 T N -1.930 112.616 114.554 -0.013 0.000 2.788 218 T HA 0.069 4.420 4.350 0.002 0.000 0.287 218 T C 0.684 175.316 174.700 -0.113 0.000 1.007 218 T CA -0.263 61.701 62.100 -0.226 0.000 1.005 218 T CB 0.405 69.045 68.868 -0.379 0.000 1.012 218 T HN 0.618 nan 8.240 nan 0.000 0.530 219 Y N -0.048 120.210 120.300 -0.071 0.000 2.224 219 Y HA -0.040 4.510 4.550 0.001 0.000 0.289 219 Y C 2.813 178.694 175.900 -0.031 0.000 1.146 219 Y CA 1.782 59.862 58.100 -0.033 0.000 1.182 219 Y CB -0.285 38.155 38.460 -0.034 0.000 0.983 219 Y HN 0.827 nan 8.280 nan 0.000 0.524 220 E N 0.692 120.945 120.200 0.089 0.000 2.058 220 E HA -0.229 4.122 4.350 0.002 0.000 0.194 220 E C 1.776 178.397 176.600 0.033 0.000 0.997 220 E CA 1.954 58.378 56.400 0.041 0.000 0.801 220 E CB -0.079 29.616 29.700 -0.008 0.000 0.746 220 E HN 0.513 nan 8.360 nan 0.000 0.450 221 E N -0.770 119.452 120.200 0.037 0.000 2.072 221 E HA -0.168 4.183 4.350 0.002 0.000 0.191 221 E C 1.951 178.573 176.600 0.036 0.000 0.985 221 E CA 1.302 57.749 56.400 0.079 0.000 0.801 221 E CB -0.089 29.734 29.700 0.206 0.000 0.750 221 E HN 0.293 nan 8.360 nan 0.000 0.452 222 M N 0.715 120.316 119.600 0.002 0.000 2.296 222 M HA -0.087 4.394 4.480 0.002 0.000 0.265 222 M C 1.801 178.095 176.300 -0.010 0.000 1.064 222 M CA 1.359 56.625 55.300 -0.056 0.000 1.109 222 M CB -0.555 31.983 32.600 -0.103 0.000 1.396 222 M HN -0.004 nan 8.290 nan 0.000 0.430 223 K N -0.129 120.291 120.400 0.034 0.000 2.057 223 K HA -0.057 4.264 4.320 0.002 0.000 0.207 223 K C 2.052 178.663 176.600 0.020 0.000 1.049 223 K CA 1.216 57.526 56.287 0.039 0.000 0.931 223 K CB -0.144 32.390 32.500 0.056 0.000 0.714 223 K HN 0.310 nan 8.250 nan 0.000 0.440 224 M N 0.207 119.818 119.600 0.018 0.000 2.159 224 M HA -0.165 4.316 4.480 0.002 0.000 0.263 224 M C 2.132 178.432 176.300 0.001 0.000 1.063 224 M CA 1.539 56.847 55.300 0.015 0.000 1.110 224 M CB -0.499 32.114 32.600 0.022 0.000 1.374 224 M HN 0.153 nan 8.290 nan 0.000 0.411 225 T N 0.585 115.128 114.554 -0.017 0.000 2.668 225 T HA -0.109 4.242 4.350 0.002 0.000 0.262 225 T C 1.832 176.515 174.700 -0.028 0.000 1.045 225 T CA 1.231 63.308 62.100 -0.038 0.000 1.152 225 T CB -0.092 68.722 68.868 -0.091 0.000 0.864 225 T HN 0.358 nan 8.240 nan 0.000 0.419 226 K N 0.779 121.164 120.400 -0.025 0.000 2.103 226 K HA -0.008 4.313 4.320 0.002 0.000 0.204 226 K C 2.417 179.015 176.600 -0.004 0.000 1.052 226 K CA 1.008 57.285 56.287 -0.016 0.000 0.945 226 K CB -0.038 32.455 32.500 -0.012 0.000 0.722 226 K HN 0.430 nan 8.250 nan 0.000 0.443 227 E N 0.158 120.360 120.200 0.003 0.000 2.106 227 E HA -0.110 4.241 4.350 0.002 0.000 0.192 227 E C 1.911 178.515 176.600 0.006 0.000 0.984 227 E CA 1.164 57.569 56.400 0.008 0.000 0.806 227 E CB -0.003 29.705 29.700 0.014 0.000 0.750 227 E HN 0.195 nan 8.360 nan 0.000 0.458 228 T N 1.342 115.899 114.554 0.004 0.000 2.684 228 T HA -0.167 4.184 4.350 0.002 0.000 0.267 228 T C 1.690 176.392 174.700 0.003 0.000 1.036 228 T CA 1.365 63.467 62.100 0.004 0.000 1.148 228 T CB -0.101 68.767 68.868 0.001 0.000 0.863 228 T HN 0.099 nan 8.240 nan 0.000 0.436 229 K N 0.743 121.142 120.400 -0.001 0.000 2.097 229 K HA -0.055 4.266 4.320 0.002 0.000 0.206 229 K C 2.362 178.966 176.600 0.008 0.000 1.049 229 K CA 1.043 57.330 56.287 0.001 0.000 0.933 229 K CB -0.070 32.426 32.500 -0.006 0.000 0.717 229 K HN 0.235 nan 8.250 nan 0.000 0.442 230 K N 1.276 121.681 120.400 0.008 0.000 2.062 230 K HA -0.060 4.261 4.320 0.002 0.000 0.205 230 K C 1.977 178.588 176.600 0.018 0.000 1.051 230 K CA 0.968 57.263 56.287 0.014 0.000 0.941 230 K CB 0.030 32.538 32.500 0.012 0.000 0.719 230 K HN 0.010 nan 8.250 nan 0.000 0.440 231 I N 0.677 121.253 120.570 0.011 0.000 2.252 231 I HA -0.241 3.930 4.170 0.002 0.000 0.245 231 I C 2.154 178.284 176.117 0.021 0.000 1.102 231 I CA 1.263 62.567 61.300 0.007 0.000 1.385 231 I CB -0.045 37.958 38.000 0.004 0.000 1.064 231 I HN 0.212 nan 8.210 nan 0.000 0.414 232 M N -0.077 119.537 119.600 0.023 0.000 2.561 232 M HA 0.036 4.517 4.480 0.002 0.000 0.238 232 M C -0.145 176.180 176.300 0.041 0.000 1.131 232 M CA 0.419 55.738 55.300 0.032 0.000 1.046 232 M CB 0.010 32.619 32.600 0.015 0.000 1.532 232 M HN 0.112 nan 8.290 nan 0.000 0.497 233 E N 1.385 121.610 120.200 0.042 0.000 2.269 233 E HA -0.230 4.121 4.350 0.002 0.000 0.223 233 E C -0.431 176.184 176.600 0.024 0.000 1.244 233 E CA 0.386 56.811 56.400 0.042 0.000 0.713 233 E CB -1.644 28.097 29.700 0.069 0.000 1.178 233 E HN 0.346 nan 8.360 nan 0.000 0.370 234 D N 0.124 120.533 120.400 0.016 0.000 2.323 234 D HA 0.119 4.760 4.640 0.002 0.000 0.242 234 D C -0.047 176.254 176.300 0.002 0.000 1.347 234 D CA -0.550 53.455 54.000 0.008 0.000 0.988 234 D CB 0.883 41.687 40.800 0.007 0.000 1.314 234 D HN -0.127 nan 8.370 nan 0.000 0.564 235 D N 0.744 121.144 120.400 0.000 0.000 2.348 235 D HA -0.102 4.539 4.640 0.002 0.000 0.216 235 D C 1.749 178.045 176.300 -0.007 0.000 0.970 235 D CA 0.591 54.588 54.000 -0.005 0.000 0.889 235 D CB 0.323 41.120 40.800 -0.006 0.000 0.912 235 D HN 0.418 nan 8.370 nan 0.000 0.524 236 S N -0.168 115.529 115.700 -0.004 0.000 2.527 236 S HA 0.014 4.485 4.470 0.002 0.000 0.222 236 S C 1.017 175.615 174.600 -0.004 0.000 0.985 236 S CA -0.281 57.917 58.200 -0.004 0.000 0.921 236 S CB -0.265 62.934 63.200 -0.002 0.000 0.772 236 S HN 0.108 nan 8.310 nan 0.000 0.529 237 I N 2.940 123.507 120.570 -0.005 0.000 2.505 237 I HA 0.240 4.411 4.170 0.002 0.000 0.287 237 I C 0.726 176.839 176.117 -0.008 0.000 1.104 237 I CA -0.347 60.949 61.300 -0.006 0.000 1.387 237 I CB 0.419 38.415 38.000 -0.007 0.000 1.404 237 I HN 0.250 nan 8.210 nan 0.000 0.528 238 A N 7.324 130.142 122.820 -0.004 0.000 2.409 238 A HA 0.553 4.874 4.320 0.002 0.000 0.267 238 A C -0.263 177.322 177.584 0.002 0.000 1.127 238 A CA -0.213 51.822 52.037 -0.002 0.000 0.795 238 A CB 0.259 19.265 19.000 0.009 0.000 1.061 238 A HN 0.511 nan 8.150 nan 0.000 0.502 239 V N 2.633 122.541 119.914 -0.010 0.000 2.569 239 V HA 0.557 4.678 4.120 0.002 0.000 0.301 239 V C -0.105 175.980 176.094 -0.014 0.000 1.044 239 V CA -0.406 61.893 62.300 -0.001 0.000 0.874 239 V CB 1.839 33.657 31.823 -0.009 0.000 1.002 239 V HN 0.871 nan 8.190 nan 0.000 0.424 240 S N 2.669 118.391 115.700 0.036 0.000 2.538 240 S HA 0.921 5.392 4.470 0.002 0.000 0.288 240 S C -0.323 174.361 174.600 0.141 0.000 1.108 240 S CA -0.376 57.871 58.200 0.078 0.000 0.971 240 S CB 2.011 65.293 63.200 0.137 0.000 1.041 240 S HN 1.166 nan 8.310 nan 0.000 0.483 241 A N 1.879 124.822 122.820 0.205 0.000 2.454 241 A HA 0.879 5.200 4.320 0.002 0.000 0.302 241 A C -0.750 176.936 177.584 0.171 0.000 1.079 241 A CA -0.740 51.392 52.037 0.159 0.000 0.731 241 A CB 1.550 20.613 19.000 0.104 0.000 1.299 241 A HN 0.576 nan 8.150 nan 0.000 0.413 242 T N 1.053 115.656 114.554 0.081 0.000 2.847 242 T HA 0.459 4.810 4.350 0.002 0.000 0.291 242 T C -0.924 173.768 174.700 -0.015 0.000 0.998 242 T CA -0.157 61.953 62.100 0.016 0.000 0.967 242 T CB 0.450 69.312 68.868 -0.010 0.000 0.954 242 T HN 0.662 nan 8.240 nan 0.000 0.441 243 C N 4.001 123.280 119.300 -0.035 0.000 2.298 243 C HA 0.757 5.218 4.460 0.002 0.000 0.323 243 C C 0.156 175.093 174.990 -0.088 0.000 1.284 243 C CA -0.759 58.221 59.018 -0.064 0.000 1.577 243 C CB -0.151 27.555 27.740 -0.057 0.000 2.249 243 C HN 0.692 nan 8.230 nan 0.000 0.497 244 V N 3.948 123.793 119.914 -0.115 0.000 2.588 244 V HA 0.512 4.633 4.120 0.002 0.000 0.304 244 V C -0.104 175.939 176.094 -0.085 0.000 1.042 244 V CA -0.667 61.565 62.300 -0.114 0.000 0.877 244 V CB 1.830 33.540 31.823 -0.188 0.000 0.996 244 V HN 0.755 nan 8.190 nan 0.000 0.425 245 R N 4.250 124.725 120.500 -0.042 0.000 2.308 245 R HA 0.677 5.018 4.340 0.002 0.000 0.305 245 R C -0.513 175.797 176.300 0.017 0.000 1.053 245 R CA -0.110 55.988 56.100 -0.003 0.000 0.957 245 R CB 0.569 30.879 30.300 0.016 0.000 1.022 245 R HN 0.806 nan 8.270 nan 0.000 0.461 246 I N 0.593 121.194 120.570 0.051 0.000 3.067 246 I HA 0.641 4.812 4.170 0.002 0.000 0.312 246 I C -2.132 174.022 176.117 0.062 0.000 1.073 246 I CA -3.284 58.058 61.300 0.069 0.000 1.016 246 I CB 2.642 40.718 38.000 0.126 0.000 1.227 246 I HN 0.449 nan 8.210 nan 0.000 0.456 247 P HA 0.190 nan 4.420 nan 0.000 0.231 247 P C -0.770 176.541 177.300 0.018 0.000 1.756 247 P CA 0.125 63.221 63.100 -0.006 0.000 0.990 247 P CB -0.192 31.456 31.700 -0.085 0.000 1.973 248 V N 2.295 122.242 119.914 0.056 0.000 2.495 248 V HA 0.209 4.330 4.120 0.002 0.000 0.298 248 V C 1.594 177.722 176.094 0.056 0.000 1.031 248 V CA -0.489 61.852 62.300 0.068 0.000 0.871 248 V CB 2.215 34.107 31.823 0.114 0.000 0.988 248 V HN 0.197 nan 8.190 nan 0.000 0.432 249 L N 1.974 123.218 121.223 0.035 0.000 2.068 249 L HA 0.116 4.457 4.340 0.002 0.000 0.204 249 L C 0.824 177.710 176.870 0.026 0.000 1.076 249 L CA 1.249 56.104 54.840 0.025 0.000 0.753 249 L CB 0.047 42.112 42.059 0.011 0.000 0.910 249 L HN 0.621 nan 8.230 nan 0.000 0.439 250 S N -1.729 113.984 115.700 0.023 0.000 2.546 250 S HA 0.733 5.204 4.470 0.002 0.000 0.274 250 S C -1.021 173.580 174.600 0.002 0.000 1.121 250 S CA -0.174 58.024 58.200 -0.004 0.000 0.887 250 S CB 2.195 65.388 63.200 -0.012 0.000 1.094 250 S HN 0.361 nan 8.310 nan 0.000 0.474 251 A N 2.587 125.374 122.820 -0.056 0.000 2.435 251 A HA 0.059 4.380 4.320 0.002 0.000 0.686 251 A C -1.004 176.607 177.584 0.044 0.000 0.138 251 A CA -0.511 51.503 52.037 -0.039 0.000 0.025 251 A CB -1.360 17.657 19.000 0.027 0.000 3.974 251 A HN 0.772 nan 8.150 nan 0.000 0.548 252 H N 1.256 120.342 119.070 0.027 0.000 2.511 252 H HA 0.736 5.293 4.556 0.002 0.000 0.346 252 H C 0.580 175.863 175.328 -0.075 0.000 1.128 252 H CA 0.155 56.208 56.048 0.008 0.000 1.342 252 H CB 1.535 31.303 29.762 0.010 0.000 1.470 252 H HN 0.768 nan 8.280 nan 0.000 0.546 253 S N 1.848 117.543 115.700 -0.008 0.000 2.536 253 S HA 0.507 4.978 4.470 0.002 0.000 0.298 253 S C -0.385 173.952 174.600 -0.437 0.000 1.083 253 S CA -0.985 56.940 58.200 -0.458 0.000 0.995 253 S CB 2.018 64.829 63.200 -0.648 0.000 1.058 253 S HN 0.539 nan 8.310 nan 0.000 0.488 254 E N 0.828 120.594 120.200 -0.724 0.000 2.278 254 E HA 0.355 4.706 4.350 0.002 0.000 0.272 254 E C -1.356 175.154 176.600 -0.149 0.000 0.890 254 E CA -0.450 55.809 56.400 -0.234 0.000 0.770 254 E CB 2.041 31.689 29.700 -0.086 0.000 1.212 254 E HN 0.436 nan 8.360 nan 0.000 0.415 255 S N 2.442 118.316 115.700 0.290 0.000 2.439 255 S HA 0.337 4.808 4.470 0.002 0.000 0.282 255 S C -0.584 174.200 174.600 0.306 0.000 1.170 255 S CA -0.491 57.980 58.200 0.453 0.000 1.054 255 S CB 0.228 63.765 63.200 0.561 0.000 0.956 255 S HN 0.284 nan 8.310 nan 0.000 0.490 256 V N 6.869 126.944 119.914 0.268 0.000 2.409 256 V HA 0.417 4.538 4.120 0.002 0.000 0.291 256 V C -0.890 175.333 176.094 0.215 0.000 1.020 256 V CA -0.830 61.585 62.300 0.192 0.000 0.848 256 V CB 1.204 33.090 31.823 0.105 0.000 0.990 256 V HN 0.862 nan 8.190 nan 0.000 0.430 257 Y N 6.842 127.163 120.300 0.035 0.000 2.352 257 Y HA 0.802 5.353 4.550 0.002 0.000 0.339 257 Y C -0.261 175.581 175.900 -0.096 0.000 0.992 257 Y CA -1.124 56.902 58.100 -0.123 0.000 1.100 257 Y CB 1.484 39.858 38.460 -0.142 0.000 1.192 257 Y HN 0.685 nan 8.280 nan 0.000 0.458 258 I N 1.734 121.807 120.570 -0.828 0.000 2.892 258 I HA 0.680 4.851 4.170 0.002 0.000 0.306 258 I C -1.427 174.168 176.117 -0.870 0.000 1.078 258 I CA -1.068 59.854 61.300 -0.630 0.000 1.032 258 I CB 2.711 40.533 38.000 -0.297 0.000 1.229 258 I HN 0.556 nan 8.210 nan 0.000 0.435 259 E N 3.050 122.966 120.200 -0.473 0.000 2.191 259 E HA 0.355 4.706 4.350 0.002 0.000 0.263 259 E C -0.669 175.841 176.600 -0.151 0.000 0.881 259 E CA -0.788 55.437 56.400 -0.292 0.000 0.757 259 E CB 2.251 31.858 29.700 -0.154 0.000 1.147 259 E HN 0.802 nan 8.360 nan 0.000 0.414 260 T N -0.237 114.249 114.554 -0.114 0.000 2.788 260 T HA 0.239 4.590 4.350 0.002 0.000 0.280 260 T C 0.974 175.676 174.700 0.004 0.000 0.984 260 T CA -0.587 61.497 62.100 -0.028 0.000 0.972 260 T CB 1.451 70.321 68.868 0.003 0.000 1.039 260 T HN 0.317 nan 8.240 nan 0.000 0.530 261 K N -0.097 120.333 120.400 0.049 0.000 2.137 261 K HA 0.091 4.412 4.320 0.002 0.000 0.202 261 K C 0.531 177.168 176.600 0.062 0.000 1.052 261 K CA 0.770 57.085 56.287 0.047 0.000 0.961 261 K CB 0.185 32.713 32.500 0.047 0.000 0.741 261 K HN 0.577 nan 8.250 nan 0.000 0.452 262 E N 0.663 120.932 120.200 0.115 0.000 2.244 262 E HA 0.205 4.556 4.350 0.002 0.000 0.266 262 E C -0.773 175.873 176.600 0.077 0.000 0.914 262 E CA -0.766 55.709 56.400 0.125 0.000 0.794 262 E CB 2.212 32.034 29.700 0.203 0.000 1.210 262 E HN -0.242 nan 8.360 nan 0.000 0.414 263 V N 1.384 121.308 119.914 0.017 0.000 2.540 263 V HA 0.182 4.303 4.120 0.002 0.000 0.297 263 V C 0.221 176.154 176.094 -0.268 0.000 1.024 263 V CA 0.120 62.363 62.300 -0.095 0.000 1.105 263 V CB 0.466 32.254 31.823 -0.058 0.000 0.938 263 V HN 0.685 nan 8.190 nan 0.000 0.482 264 A N 8.188 130.673 122.820 -0.558 0.000 2.277 264 A HA 0.726 5.047 4.320 0.002 0.000 0.318 264 A C -2.429 174.703 177.584 -0.755 0.000 1.339 264 A CA -1.733 49.539 52.037 -1.274 0.000 0.875 264 A CB 0.457 18.446 19.000 -1.685 0.000 1.158 264 A HN 0.676 nan 8.150 nan 0.000 0.514 265 P HA 0.026 nan 4.420 nan 0.000 0.264 265 P C 1.009 178.158 177.300 -0.251 0.000 1.193 265 P CA -0.294 62.659 63.100 -0.245 0.000 0.763 265 P CB 0.498 32.143 31.700 -0.092 0.000 0.810 266 I N 2.302 122.777 120.570 -0.157 0.000 2.286 266 I HA -0.176 3.995 4.170 0.002 0.000 0.248 266 I C 1.870 177.952 176.117 -0.058 0.000 1.115 266 I CA 1.649 62.880 61.300 -0.115 0.000 1.392 266 I CB -1.036 36.931 38.000 -0.055 0.000 1.065 266 I HN 0.441 nan 8.210 nan 0.000 0.418 267 E N 0.801 120.987 120.200 -0.024 0.000 2.153 267 E HA -0.195 4.156 4.350 0.002 0.000 0.194 267 E C 2.050 178.680 176.600 0.051 0.000 0.988 267 E CA 0.907 57.319 56.400 0.020 0.000 0.811 267 E CB -0.124 29.593 29.700 0.029 0.000 0.746 267 E HN 0.582 nan 8.360 nan 0.000 0.466 268 E N 0.256 120.488 120.200 0.054 0.000 2.107 268 E HA -0.089 4.262 4.350 0.002 0.000 0.191 268 E C 2.206 178.953 176.600 0.246 0.000 0.982 268 E CA 0.723 57.233 56.400 0.183 0.000 0.809 268 E CB 0.110 29.998 29.700 0.313 0.000 0.756 268 E HN 0.021 nan 8.360 nan 0.000 0.459 269 V N 1.771 121.688 119.914 0.005 0.000 2.295 269 V HA -0.280 3.841 4.120 0.002 0.000 0.246 269 V C 2.105 178.261 176.094 0.103 0.000 1.049 269 V CA 1.804 64.116 62.300 0.020 0.000 1.024 269 V CB -0.370 31.340 31.823 -0.187 0.000 0.648 269 V HN 0.190 nan 8.190 nan 0.000 0.447 270 K N 0.272 120.713 120.400 0.069 0.000 2.063 270 K HA -0.148 4.173 4.320 0.002 0.000 0.208 270 K C 2.291 178.957 176.600 0.109 0.000 1.048 270 K CA 1.553 57.891 56.287 0.085 0.000 0.928 270 K CB -0.433 32.109 32.500 0.071 0.000 0.713 270 K HN 0.482 nan 8.250 nan 0.000 0.442 271 A N 1.423 124.315 122.820 0.120 0.000 1.898 271 A HA -0.072 4.249 4.320 0.002 0.000 0.216 271 A C 2.365 180.034 177.584 0.142 0.000 1.181 271 A CA 1.705 53.816 52.037 0.123 0.000 0.620 271 A CB -0.631 18.441 19.000 0.120 0.000 0.819 271 A HN 0.327 nan 8.150 nan 0.000 0.442 272 A N -0.128 122.803 122.820 0.186 0.000 1.902 272 A HA -0.052 4.269 4.320 0.002 0.000 0.217 272 A C 2.117 179.800 177.584 0.164 0.000 1.181 272 A CA 1.498 53.643 52.037 0.179 0.000 0.623 272 A CB -0.544 18.601 19.000 0.242 0.000 0.818 272 A HN 0.489 nan 8.150 nan 0.000 0.443 273 I N -0.384 120.274 120.570 0.145 0.000 2.202 273 I HA -0.231 3.940 4.170 0.002 0.000 0.242 273 I C 2.979 179.193 176.117 0.161 0.000 1.091 273 I CA 0.923 62.299 61.300 0.128 0.000 1.368 273 I CB -0.340 37.717 38.000 0.094 0.000 1.058 273 I HN 0.344 nan 8.210 nan 0.000 0.410 274 A N 0.749 123.649 122.820 0.134 0.000 1.948 274 A HA -0.217 4.104 4.320 0.002 0.000 0.220 274 A C 2.371 180.027 177.584 0.120 0.000 1.177 274 A CA 2.099 54.206 52.037 0.117 0.000 0.636 274 A CB -0.762 18.297 19.000 0.099 0.000 0.815 274 A HN 0.462 nan 8.150 nan 0.000 0.449 275 A N -2.271 120.632 122.820 0.138 0.000 2.208 275 A HA 0.374 4.695 4.320 0.002 0.000 0.209 275 A C 0.574 178.248 177.584 0.151 0.000 1.161 275 A CA -0.173 51.936 52.037 0.120 0.000 0.782 275 A CB -0.341 18.724 19.000 0.109 0.000 0.816 275 A HN 0.442 nan 8.150 nan 0.000 0.477 276 F N 1.438 121.406 119.950 0.029 0.000 2.420 276 F HA 0.476 5.004 4.527 0.002 0.000 0.352 276 F C -2.449 173.362 175.800 0.018 0.000 1.108 276 F CA -2.952 55.062 58.000 0.023 0.000 1.162 276 F CB 0.923 39.940 39.000 0.027 0.000 1.118 276 F HN -0.077 nan 8.300 nan 0.000 0.510 277 P HA 0.219 nan 4.420 nan 0.000 0.267 277 P C 0.410 177.581 177.300 -0.214 0.000 1.205 277 P CA 1.072 63.982 63.100 -0.316 0.000 0.765 277 P CB 0.699 32.179 31.700 -0.365 0.000 0.828 278 G N 1.773 110.545 108.800 -0.047 0.000 2.217 278 G HA2 -0.137 3.824 3.960 0.002 0.000 0.246 278 G HA3 -0.137 3.824 3.960 0.002 0.000 0.246 278 G C 0.266 175.174 174.900 0.013 0.000 0.990 278 G CA 0.026 45.141 45.100 0.025 0.000 0.627 278 G HN 0.880 nan 8.290 nan 0.000 0.522 279 A N -0.165 122.698 122.820 0.070 0.000 2.304 279 A HA 0.830 5.151 4.320 0.002 0.000 0.323 279 A C -0.344 177.238 177.584 -0.004 0.000 1.195 279 A CA -0.226 51.841 52.037 0.050 0.000 0.826 279 A CB 2.110 21.228 19.000 0.197 0.000 1.184 279 A HN 1.125 nan 8.150 nan 0.000 0.496 280 V N 3.249 123.114 119.914 -0.082 0.000 2.487 280 V HA 0.315 4.436 4.120 0.002 0.000 0.298 280 V C -0.515 175.655 176.094 0.127 0.000 1.028 280 V CA -0.541 61.764 62.300 0.010 0.000 0.860 280 V CB 1.519 33.321 31.823 -0.035 0.000 0.991 280 V HN 0.844 nan 8.190 nan 0.000 0.427 281 L N 5.022 126.328 121.223 0.138 0.000 2.315 281 L HA 0.404 4.745 4.340 0.002 0.000 0.283 281 L C 0.262 177.239 176.870 0.179 0.000 1.089 281 L CA 0.785 55.717 54.840 0.154 0.000 0.833 281 L CB 0.410 42.541 42.059 0.121 0.000 1.170 281 L HN 0.689 nan 8.230 nan 0.000 0.442 282 E N 4.299 124.626 120.200 0.211 0.000 2.489 282 E HA 0.246 4.597 4.350 0.002 0.000 0.232 282 E C -1.307 175.391 176.600 0.163 0.000 0.990 282 E CA -0.182 56.323 56.400 0.176 0.000 0.768 282 E CB 0.695 30.509 29.700 0.190 0.000 1.270 282 E HN 0.429 nan 8.360 nan 0.000 0.423 283 D N 2.459 122.935 120.400 0.128 0.000 2.337 283 D HA 0.126 4.767 4.640 0.002 0.000 0.238 283 D C -1.709 174.652 176.300 0.102 0.000 1.331 283 D CA -0.358 53.721 54.000 0.131 0.000 0.967 283 D CB 0.783 41.664 40.800 0.135 0.000 1.382 283 D HN 0.208 nan 8.370 nan 0.000 0.549 284 D N 3.226 123.681 120.400 0.093 0.000 2.527 284 D HA 0.033 4.674 4.640 0.002 0.000 0.242 284 D C 1.330 177.685 176.300 0.091 0.000 1.285 284 D CA -0.436 53.623 54.000 0.099 0.000 0.886 284 D CB 0.857 41.723 40.800 0.110 0.000 1.402 284 D HN 0.100 nan 8.370 nan 0.000 0.528 285 V N 1.207 121.172 119.914 0.084 0.000 2.626 285 V HA 0.033 4.154 4.120 0.002 0.000 0.252 285 V C 2.183 178.285 176.094 0.013 0.000 1.067 285 V CA 1.601 63.949 62.300 0.079 0.000 1.081 285 V CB -0.806 31.067 31.823 0.083 0.000 0.686 285 V HN 0.378 nan 8.190 nan 0.000 0.468 286 A N 0.246 123.048 122.820 -0.030 0.000 2.024 286 A HA -0.186 4.135 4.320 0.002 0.000 0.220 286 A C 1.734 179.094 177.584 -0.373 0.000 1.164 286 A CA 2.067 53.993 52.037 -0.184 0.000 0.643 286 A CB -0.871 17.999 19.000 -0.217 0.000 0.806 286 A HN 0.825 nan 8.150 nan 0.000 0.451 287 H N -1.277 117.781 119.070 -0.021 0.000 2.486 287 H HA 0.349 4.906 4.556 0.002 0.000 0.284 287 H C -0.250 175.021 175.328 -0.094 0.000 1.103 287 H CA -0.037 55.984 56.048 -0.046 0.000 1.089 287 H CB 0.068 29.802 29.762 -0.046 0.000 1.603 287 H HN 0.560 nan 8.280 nan 0.000 0.557 288 Q N 0.628 120.412 119.800 -0.027 0.000 2.434 288 Q HA -0.163 4.178 4.340 0.002 0.000 0.299 288 Q C -0.692 174.979 176.000 -0.549 0.000 1.286 288 Q CA 0.248 55.972 55.803 -0.132 0.000 0.872 288 Q CB -0.984 27.713 28.738 -0.068 0.000 1.193 288 Q HN 0.447 nan 8.270 nan 0.000 0.466 289 I N 1.515 121.885 120.570 -0.334 0.000 2.315 289 I HA 0.386 4.557 4.170 0.002 0.000 0.291 289 I C 0.094 176.057 176.117 -0.256 0.000 1.006 289 I CA -0.279 60.805 61.300 -0.360 0.000 1.265 289 I CB -0.093 37.846 38.000 -0.101 0.000 1.387 289 I HN 0.138 nan 8.210 nan 0.000 0.475 290 Y N 4.463 124.795 120.300 0.054 0.000 2.624 290 Y HA 0.605 5.156 4.550 0.002 0.000 0.334 290 Y C -3.092 172.891 175.900 0.139 0.000 1.155 290 Y CA -3.382 54.778 58.100 0.099 0.000 1.046 290 Y CB 0.222 38.706 38.460 0.041 0.000 1.316 290 Y HN 0.291 nan 8.280 nan 0.000 0.457 291 P HA 0.182 nan 4.420 nan 0.000 0.266 291 P C -1.206 176.363 177.300 0.449 0.000 1.195 291 P CA 0.198 63.514 63.100 0.360 0.000 0.768 291 P CB 0.490 32.419 31.700 0.381 0.000 0.838 292 Q N 1.234 121.165 119.800 0.219 0.000 2.331 292 Q HA 0.499 4.840 4.340 0.002 0.000 0.272 292 Q C 0.759 176.821 176.000 0.105 0.000 1.062 292 Q CA -0.777 55.159 55.803 0.222 0.000 0.806 292 Q CB 2.185 31.015 28.738 0.154 0.000 1.312 292 Q HN 0.360 nan 8.270 nan 0.000 0.431 293 A N 3.002 125.902 122.820 0.134 0.000 1.884 293 A HA -0.244 4.077 4.320 0.002 0.000 0.219 293 A C 1.782 179.391 177.584 0.042 0.000 1.197 293 A CA 2.402 54.489 52.037 0.084 0.000 0.637 293 A CB -0.986 18.079 19.000 0.108 0.000 0.827 293 A HN 0.879 nan 8.150 nan 0.000 0.450 294 I N -3.099 117.496 120.570 0.041 0.000 2.454 294 I HA -0.178 3.993 4.170 0.002 0.000 0.254 294 I C 1.550 177.653 176.117 -0.023 0.000 1.156 294 I CA 2.001 63.309 61.300 0.014 0.000 1.433 294 I CB -0.537 37.475 38.000 0.021 0.000 1.082 294 I HN 0.106 nan 8.210 nan 0.000 0.432 295 N N 1.873 120.538 118.700 -0.060 0.000 2.376 295 N HA 0.069 4.810 4.740 0.002 0.000 0.177 295 N C 1.940 177.327 175.510 -0.204 0.000 1.024 295 N CA 1.431 54.395 53.050 -0.143 0.000 0.893 295 N CB -0.075 38.286 38.487 -0.209 0.000 0.980 295 N HN 0.542 nan 8.380 nan 0.000 0.439 296 A N 0.579 123.308 122.820 -0.152 0.000 2.067 296 A HA 0.090 4.411 4.320 0.002 0.000 0.217 296 A C 0.879 178.509 177.584 0.076 0.000 1.156 296 A CA 0.047 52.072 52.037 -0.020 0.000 0.683 296 A CB -0.203 18.875 19.000 0.129 0.000 0.808 296 A HN 0.013 nan 8.150 nan 0.000 0.455 297 V N 0.399 120.327 119.914 0.023 0.000 2.584 297 V HA 0.344 4.465 4.120 0.002 0.000 0.303 297 V C 1.661 177.765 176.094 0.017 0.000 1.035 297 V CA 1.410 63.721 62.300 0.019 0.000 1.172 297 V CB -0.090 31.736 31.823 0.005 0.000 0.896 297 V HN 1.129 nan 8.190 nan 0.000 0.486 298 G N 3.720 112.530 108.800 0.016 0.000 2.199 298 G HA2 -0.244 3.717 3.960 0.002 0.000 0.254 298 G HA3 -0.244 3.717 3.960 0.002 0.000 0.254 298 G C 0.386 175.283 174.900 -0.004 0.000 0.982 298 G CA 0.275 45.375 45.100 -0.000 0.000 0.632 298 G HN 1.081 nan 8.290 nan 0.000 0.529 299 S N -0.659 115.068 115.700 0.044 0.000 2.525 299 S HA 0.643 5.114 4.470 0.002 0.000 0.290 299 S C 1.466 176.050 174.600 -0.027 0.000 1.152 299 S CA -0.228 58.000 58.200 0.047 0.000 1.072 299 S CB 1.151 64.502 63.200 0.252 0.000 1.027 299 S HN 0.346 nan 8.310 nan 0.000 0.500 300 R N 1.710 122.088 120.500 -0.203 0.000 2.280 300 R HA 0.079 4.420 4.340 0.002 0.000 0.207 300 R C -0.105 176.089 176.300 -0.177 0.000 1.043 300 R CA 0.496 56.379 56.100 -0.362 0.000 1.006 300 R CB -0.039 29.645 30.300 -1.027 0.000 0.885 300 R HN 0.612 nan 8.270 nan 0.000 0.467 301 D N 0.247 120.521 120.400 -0.210 0.000 2.358 301 D HA 0.102 4.743 4.640 0.002 0.000 0.244 301 D C -0.159 175.832 176.300 -0.515 0.000 1.163 301 D CA 0.488 54.255 54.000 -0.388 0.000 0.945 301 D CB 1.268 41.693 40.800 -0.626 0.000 1.152 301 D HN -0.164 nan 8.370 nan 0.000 0.451 302 T N 1.088 115.333 114.554 -0.515 0.000 2.792 302 T HA 0.441 4.792 4.350 0.002 0.000 0.280 302 T C -0.520 173.901 174.700 -0.465 0.000 0.990 302 T CA -0.465 61.435 62.100 -0.334 0.000 0.960 302 T CB 0.278 69.099 68.868 -0.079 0.000 0.939 302 T HN 0.058 nan 8.240 nan 0.000 0.439 303 F N 2.161 122.140 119.950 0.048 0.000 2.458 303 F HA 0.656 5.184 4.527 0.002 0.000 0.336 303 F C -0.022 175.817 175.800 0.065 0.000 1.114 303 F CA -0.972 57.066 58.000 0.063 0.000 0.987 303 F CB 1.476 40.515 39.000 0.066 0.000 1.130 303 F HN 0.167 nan 8.300 nan 0.000 0.458 304 V N 2.040 122.101 119.914 0.246 0.000 2.656 304 V HA 0.981 5.102 4.120 0.002 0.000 0.307 304 V C -0.002 176.231 176.094 0.232 0.000 1.051 304 V CA -0.565 61.852 62.300 0.195 0.000 0.893 304 V CB 1.263 33.163 31.823 0.128 0.000 0.999 304 V HN 1.009 nan 8.190 nan 0.000 0.426 305 G N 2.042 111.003 108.800 0.267 0.000 2.664 305 G HA2 0.542 4.503 3.960 0.002 0.000 0.303 305 G HA3 0.542 4.503 3.960 0.002 0.000 0.303 305 G C -0.497 174.563 174.900 0.267 0.000 1.243 305 G CA -0.789 44.469 45.100 0.263 0.000 0.826 305 G HN 0.404 nan 8.290 nan 0.000 0.498 306 R N -1.137 119.496 120.500 0.222 0.000 3.610 306 R HA -0.163 4.178 4.340 0.002 0.000 0.274 306 R C 0.193 176.577 176.300 0.140 0.000 1.123 306 R CA 0.556 56.741 56.100 0.142 0.000 0.747 306 R CB -2.307 28.042 30.300 0.082 0.000 1.149 306 R HN 0.538 nan 8.270 nan 0.000 0.471 307 I N 2.251 122.901 120.570 0.132 0.000 2.452 307 I HA 0.115 4.286 4.170 0.002 0.000 0.287 307 I C 1.177 177.344 176.117 0.084 0.000 1.079 307 I CA 0.351 61.716 61.300 0.108 0.000 1.387 307 I CB 0.446 38.497 38.000 0.085 0.000 1.404 307 I HN 0.114 nan 8.210 nan 0.000 0.522 308 R N 5.350 125.908 120.500 0.096 0.000 2.664 308 R HA 0.417 4.758 4.340 0.002 0.000 0.266 308 R C -1.577 174.788 176.300 0.110 0.000 1.046 308 R CA -1.229 54.920 56.100 0.082 0.000 0.885 308 R CB 1.323 31.668 30.300 0.075 0.000 1.254 308 R HN 0.507 nan 8.270 nan 0.000 0.465 309 K N 0.961 121.404 120.400 0.073 0.000 2.202 309 K HA 0.141 4.462 4.320 0.002 0.000 0.264 309 K C -0.599 176.110 176.600 0.182 0.000 1.010 309 K CA -0.463 55.872 56.287 0.080 0.000 0.940 309 K CB 0.740 33.252 32.500 0.020 0.000 0.983 309 K HN 0.584 nan 8.250 nan 0.000 0.475 310 D N 1.412 121.955 120.400 0.237 0.000 2.423 310 D HA -0.053 4.588 4.640 0.002 0.000 0.238 310 D C 0.844 177.241 176.300 0.161 0.000 1.142 310 D CA -0.072 54.122 54.000 0.323 0.000 0.884 310 D CB 0.605 41.619 40.800 0.356 0.000 1.199 310 D HN 0.569 nan 8.370 nan 0.000 0.438 311 L N 1.953 123.248 121.223 0.121 0.000 2.362 311 L HA -0.033 4.308 4.340 0.002 0.000 0.219 311 L C 0.906 177.806 176.870 0.051 0.000 1.134 311 L CA 0.923 55.798 54.840 0.058 0.000 0.807 311 L CB -0.219 41.855 42.059 0.025 0.000 0.927 311 L HN 0.562 nan 8.230 nan 0.000 0.447 312 D N -1.045 119.395 120.400 0.068 0.000 2.272 312 D HA 0.133 4.774 4.640 0.002 0.000 0.308 312 D C 0.733 177.069 176.300 0.059 0.000 1.104 312 D CA 0.188 54.219 54.000 0.051 0.000 0.939 312 D CB 0.555 41.378 40.800 0.038 0.000 1.733 312 D HN 0.089 nan 8.370 nan 0.000 0.517 313 A N 2.101 124.975 122.820 0.091 0.000 2.404 313 A HA 0.081 4.402 4.320 0.002 0.000 0.273 313 A C 1.234 178.856 177.584 0.064 0.000 1.144 313 A CA 0.001 52.094 52.037 0.093 0.000 0.806 313 A CB 0.813 19.912 19.000 0.165 0.000 1.080 313 A HN 0.111 nan 8.150 nan 0.000 0.509 314 E N 2.308 122.530 120.200 0.036 0.000 2.070 314 E HA -0.224 4.127 4.350 0.002 0.000 0.197 314 E C 0.850 177.443 176.600 -0.011 0.000 1.004 314 E CA 1.816 58.223 56.400 0.012 0.000 0.805 314 E CB -0.007 29.698 29.700 0.008 0.000 0.744 314 E HN 0.756 nan 8.360 nan 0.000 0.451 315 K N -0.284 120.106 120.400 -0.016 0.000 2.397 315 K HA 0.182 4.503 4.320 0.002 0.000 0.202 315 K C 0.192 176.726 176.600 -0.110 0.000 1.022 315 K CA 0.013 56.264 56.287 -0.061 0.000 1.141 315 K CB 1.308 33.781 32.500 -0.045 0.000 0.857 315 K HN 0.015 nan 8.250 nan 0.000 0.514 316 G N 1.277 110.039 108.800 -0.062 0.000 2.390 316 G HA2 0.514 4.474 3.960 0.002 0.000 0.270 316 G HA3 0.514 4.474 3.960 0.002 0.000 0.270 316 G C -0.518 174.298 174.900 -0.140 0.000 1.211 316 G CA -0.353 44.667 45.100 -0.133 0.000 0.842 316 G HN 0.079 nan 8.290 nan 0.000 0.519 317 I N 1.651 122.014 120.570 -0.345 0.000 2.619 317 I HA 0.291 4.462 4.170 0.002 0.000 0.292 317 I C -0.682 175.309 176.117 -0.211 0.000 1.100 317 I CA -0.881 60.313 61.300 -0.177 0.000 1.043 317 I CB 2.434 40.331 38.000 -0.171 0.000 1.239 317 I HN 0.443 nan 8.210 nan 0.000 0.420 318 H N 6.853 125.991 119.070 0.113 0.000 2.533 318 H HA 0.787 5.344 4.556 0.002 0.000 0.343 318 H C -0.552 174.849 175.328 0.122 0.000 1.160 318 H CA -0.573 55.578 56.048 0.171 0.000 1.218 318 H CB 2.344 32.219 29.762 0.189 0.000 1.566 318 H HN 0.573 nan 8.280 nan 0.000 0.522 319 M N 0.466 120.233 119.600 0.277 0.000 2.880 319 M HA 0.360 4.841 4.480 0.002 0.000 0.269 319 M C -2.066 174.437 176.300 0.338 0.000 1.248 319 M CA -0.972 54.475 55.300 0.245 0.000 0.821 319 M CB 3.532 36.228 32.600 0.159 0.000 1.650 319 M HN 0.592 nan 8.290 nan 0.000 0.479 320 W N 2.259 123.603 121.300 0.074 0.000 2.715 320 W HA 0.712 5.373 4.660 0.001 0.000 0.331 320 W C -2.685 173.882 176.519 0.080 0.000 1.031 320 W CA -0.696 56.679 57.345 0.049 0.000 1.237 320 W CB 1.903 31.367 29.460 0.007 0.000 1.378 320 W HN 0.591 nan 8.180 nan 0.000 0.454 321 V N 6.581 126.301 119.914 -0.324 0.000 2.487 321 V HA 0.512 4.633 4.120 0.002 0.000 0.298 321 V C -0.460 175.416 176.094 -0.364 0.000 1.028 321 V CA -0.762 61.410 62.300 -0.214 0.000 0.860 321 V CB 1.566 33.337 31.823 -0.085 0.000 0.991 321 V HN 0.303 nan 8.190 nan 0.000 0.427 322 V N 3.224 123.052 119.914 -0.143 0.000 2.638 322 V HA 0.798 4.919 4.120 0.002 0.000 0.306 322 V C -0.294 175.874 176.094 0.124 0.000 1.052 322 V CA -0.238 62.024 62.300 -0.062 0.000 0.885 322 V CB 2.096 33.912 31.823 -0.011 0.000 0.999 322 V HN 0.884 nan 8.190 nan 0.000 0.424 323 S N 1.672 117.429 115.700 0.095 0.000 2.550 323 S HA 0.370 4.841 4.470 0.002 0.000 0.270 323 S C -1.527 173.110 174.600 0.060 0.000 1.145 323 S CA -0.612 57.660 58.200 0.121 0.000 0.852 323 S CB 1.854 65.097 63.200 0.073 0.000 1.119 323 S HN 0.892 nan 8.310 nan 0.000 0.465 324 D N 2.466 122.907 120.400 0.069 0.000 2.363 324 D HA 0.051 4.692 4.640 0.002 0.000 0.263 324 D C 1.448 177.719 176.300 -0.049 0.000 1.258 324 D CA 0.065 54.067 54.000 0.004 0.000 0.907 324 D CB 0.472 41.293 40.800 0.035 0.000 1.107 324 D HN 0.659 nan 8.370 nan 0.000 0.495 325 N N 4.485 123.067 118.700 -0.197 0.000 2.289 325 N HA -0.180 4.561 4.740 0.002 0.000 0.184 325 N C 1.656 177.109 175.510 -0.096 0.000 1.016 325 N CA 0.700 53.587 53.050 -0.272 0.000 0.872 325 N CB -0.168 37.832 38.487 -0.811 0.000 0.973 325 N HN 0.485 nan 8.380 nan 0.000 0.433 326 L N -0.204 120.985 121.223 -0.058 0.000 2.492 326 L HA 0.169 4.510 4.340 0.002 0.000 0.223 326 L C 1.931 178.832 176.870 0.051 0.000 1.132 326 L CA 0.177 55.017 54.840 0.001 0.000 0.850 326 L CB -0.091 41.967 42.059 -0.002 0.000 0.966 326 L HN 0.084 nan 8.230 nan 0.000 0.454 327 L N -0.842 120.423 121.223 0.070 0.000 2.814 327 L HA 0.095 4.436 4.340 0.002 0.000 0.182 327 L C 2.222 179.241 176.870 0.247 0.000 1.386 327 L CA 0.004 54.935 54.840 0.153 0.000 1.190 327 L CB -0.554 41.560 42.059 0.093 0.000 1.399 327 L HN -0.118 nan 8.230 nan 0.000 0.685 328 K N 1.131 121.687 120.400 0.260 0.000 2.152 328 K HA -0.109 4.212 4.320 0.002 0.000 0.206 328 K C 1.681 178.364 176.600 0.139 0.000 1.048 328 K CA 1.549 58.011 56.287 0.292 0.000 0.933 328 K CB -0.836 31.811 32.500 0.246 0.000 0.721 328 K HN 0.431 nan 8.250 nan 0.000 0.447 329 G N -1.577 107.280 108.800 0.094 0.000 2.534 329 G HA2 0.102 4.063 3.960 0.002 0.000 0.217 329 G HA3 0.102 4.063 3.960 0.002 0.000 0.217 329 G C 0.900 175.835 174.900 0.060 0.000 1.128 329 G CA 0.930 46.069 45.100 0.065 0.000 0.784 329 G HN 0.500 nan 8.290 nan 0.000 0.542 330 A N -0.594 122.266 122.820 0.067 0.000 1.587 330 A HA 0.695 5.016 4.320 0.002 0.000 0.144 330 A C 2.117 179.741 177.584 0.065 0.000 1.543 330 A CA 1.169 53.240 52.037 0.057 0.000 2.098 330 A CB -0.991 18.040 19.000 0.051 0.000 2.085 330 A HN 0.699 nan 8.150 nan 0.000 1.270 331 A N -0.989 121.887 122.820 0.093 0.000 1.930 331 A HA -0.076 4.245 4.320 0.002 0.000 0.217 331 A C 2.064 179.749 177.584 0.168 0.000 1.175 331 A CA 1.667 53.770 52.037 0.110 0.000 0.627 331 A CB -0.957 18.110 19.000 0.111 0.000 0.815 331 A HN 0.931 nan 8.150 nan 0.000 0.443 332 W N 0.822 122.130 121.300 0.013 0.000 2.409 332 W HA -0.193 4.468 4.660 0.001 0.000 0.299 332 W C 1.802 178.327 176.519 0.010 0.000 1.203 332 W CA 1.546 58.898 57.345 0.012 0.000 1.298 332 W CB -0.311 29.153 29.460 0.006 0.000 1.127 332 W HN 0.484 nan 8.180 nan 0.000 0.528 333 N N 0.454 119.020 118.700 -0.223 0.000 2.104 333 N HA -0.193 4.548 4.740 0.002 0.000 0.190 333 N C 1.878 177.221 175.510 -0.278 0.000 1.024 333 N CA 2.753 55.606 53.050 -0.328 0.000 0.853 333 N CB -0.514 37.898 38.487 -0.126 0.000 1.008 333 N HN -0.069 nan 8.380 nan 0.000 0.424 334 S N -1.007 114.608 115.700 -0.142 0.000 2.368 334 S HA -0.049 4.421 4.470 0.002 0.000 0.224 334 S C 2.004 176.528 174.600 -0.127 0.000 1.029 334 S CA 0.882 59.024 58.200 -0.098 0.000 0.988 334 S CB -0.251 62.937 63.200 -0.019 0.000 0.838 334 S HN 0.167 nan 8.310 nan 0.000 0.462 335 V N 1.784 121.626 119.914 -0.120 0.000 2.427 335 V HA -0.175 3.946 4.120 0.002 0.000 0.248 335 V C 2.501 178.450 176.094 -0.241 0.000 1.051 335 V CA 1.500 63.748 62.300 -0.088 0.000 1.048 335 V CB -0.632 31.244 31.823 0.088 0.000 0.666 335 V HN 0.462 nan 8.190 nan 0.000 0.456 336 Q N -0.575 118.876 119.800 -0.581 0.000 2.096 336 Q HA -0.201 4.140 4.340 0.002 0.000 0.204 336 Q C 2.282 178.091 176.000 -0.318 0.000 0.982 336 Q CA 1.896 57.309 55.803 -0.650 0.000 0.850 336 Q CB -0.208 27.945 28.738 -0.975 0.000 0.901 336 Q HN 0.593 nan 8.270 nan 0.000 0.422 337 I N 0.199 120.611 120.570 -0.263 0.000 2.179 337 I HA -0.298 3.873 4.170 0.002 0.000 0.242 337 I C 2.377 178.424 176.117 -0.117 0.000 1.088 337 I CA 1.069 62.271 61.300 -0.163 0.000 1.357 337 I CB -0.359 37.556 38.000 -0.142 0.000 1.051 337 I HN 0.171 nan 8.210 nan 0.000 0.409 338 A N 0.210 122.963 122.820 -0.111 0.000 1.933 338 A HA -0.236 4.085 4.320 0.002 0.000 0.218 338 A C 2.200 179.767 177.584 -0.029 0.000 1.175 338 A CA 1.734 53.721 52.037 -0.082 0.000 0.628 338 A CB -0.593 18.363 19.000 -0.073 0.000 0.814 338 A HN 0.454 nan 8.150 nan 0.000 0.444 339 E N -0.906 119.281 120.200 -0.021 0.000 2.110 339 E HA -0.121 4.230 4.350 0.002 0.000 0.193 339 E C 2.017 178.663 176.600 0.077 0.000 0.988 339 E CA 1.560 57.993 56.400 0.055 0.000 0.804 339 E CB -0.231 29.491 29.700 0.036 0.000 0.745 339 E HN 0.625 nan 8.360 nan 0.000 0.458 340 T N 1.410 115.964 114.554 0.001 0.000 2.812 340 T HA -0.076 4.275 4.350 0.002 0.000 0.264 340 T C 1.967 176.679 174.700 0.019 0.000 1.042 340 T CA 0.619 62.719 62.100 -0.000 0.000 1.140 340 T CB -0.132 68.709 68.868 -0.045 0.000 0.870 340 T HN 0.072 nan 8.240 nan 0.000 0.445 341 L N 0.322 121.553 121.223 0.012 0.000 2.012 341 L HA -0.172 4.169 4.340 0.002 0.000 0.210 341 L C 2.600 179.509 176.870 0.064 0.000 1.073 341 L CA 1.790 56.645 54.840 0.025 0.000 0.748 341 L CB -0.625 41.417 42.059 -0.029 0.000 0.891 341 L HN 0.351 nan 8.230 nan 0.000 0.431 342 H N 0.381 119.459 119.070 0.014 0.000 2.319 342 H HA -0.198 4.359 4.556 0.002 0.000 0.299 342 H C 2.128 177.517 175.328 0.102 0.000 1.092 342 H CA 2.084 58.200 56.048 0.113 0.000 1.302 342 H CB 0.035 29.911 29.762 0.190 0.000 1.373 342 H HN 0.295 nan 8.280 nan 0.000 0.497 343 E N -0.146 120.042 120.200 -0.020 0.000 2.160 343 E HA -0.134 4.217 4.350 0.002 0.000 0.195 343 E C 1.897 178.442 176.600 -0.091 0.000 0.991 343 E CA 1.005 57.354 56.400 -0.084 0.000 0.810 343 E CB 0.063 29.778 29.700 0.024 0.000 0.742 343 E HN 0.467 nan 8.360 nan 0.000 0.466 344 R N -0.709 119.765 120.500 -0.044 0.000 2.334 344 R HA 0.114 4.455 4.340 0.002 0.000 0.216 344 R C 0.658 176.944 176.300 -0.023 0.000 0.905 344 R CA 0.456 56.541 56.100 -0.025 0.000 1.064 344 R CB 0.802 31.102 30.300 0.000 0.000 1.046 344 R HN 0.190 nan 8.270 nan 0.000 0.508 345 G N 1.488 110.266 108.800 -0.037 0.000 2.221 345 G HA2 -0.249 3.712 3.960 0.002 0.000 0.265 345 G HA3 -0.249 3.712 3.960 0.002 0.000 0.265 345 G C 0.354 175.274 174.900 0.033 0.000 1.041 345 G CA -0.031 45.065 45.100 -0.007 0.000 0.807 345 G HN 0.322 nan 8.290 nan 0.000 0.502 346 L N -0.537 120.721 121.223 0.059 0.000 2.728 346 L HA 0.243 4.584 4.340 0.002 0.000 0.238 346 L C 0.887 177.860 176.870 0.173 0.000 1.143 346 L CA -0.150 54.760 54.840 0.116 0.000 0.937 346 L CB 0.880 43.028 42.059 0.149 0.000 1.225 346 L HN 0.120 nan 8.230 nan 0.000 0.507 347 V N 3.417 123.386 119.914 0.091 0.000 2.299 347 V HA 0.325 4.446 4.120 0.002 0.000 0.255 347 V C 0.099 176.249 176.094 0.094 0.000 1.100 347 V CA -0.267 62.046 62.300 0.022 0.000 0.938 347 V CB -0.291 31.421 31.823 -0.186 0.000 1.139 347 V HN 0.396 nan 8.190 nan 0.000 0.490 348 R N 4.137 124.697 120.500 0.100 0.000 2.690 348 R HA 0.535 4.876 4.340 0.002 0.000 0.269 348 R C -3.579 172.777 176.300 0.093 0.000 1.037 348 R CA -1.941 54.216 56.100 0.095 0.000 0.877 348 R CB 0.651 31.001 30.300 0.082 0.000 1.255 348 R HN 0.206 nan 8.270 nan 0.000 0.467 349 P HA 0.143 nan 4.420 nan 0.000 0.267 349 P C -0.583 176.754 177.300 0.062 0.000 1.200 349 P CA 0.174 63.312 63.100 0.063 0.000 0.772 349 P CB 0.398 32.128 31.700 0.051 0.000 0.855 350 T N 1.840 116.432 114.554 0.063 0.000 2.767 350 T HA 0.353 4.704 4.350 0.002 0.000 0.288 350 T C 1.378 176.087 174.700 0.016 0.000 0.963 350 T CA -0.106 62.021 62.100 0.045 0.000 1.019 350 T CB 1.349 70.260 68.868 0.071 0.000 0.923 350 T HN 0.358 nan 8.240 nan 0.000 0.468 351 A N 3.087 125.905 122.820 -0.002 0.000 1.873 351 A HA 0.027 4.348 4.320 0.002 0.000 0.215 351 A C 1.015 178.585 177.584 -0.022 0.000 1.186 351 A CA 0.860 52.891 52.037 -0.009 0.000 0.616 351 A CB -0.187 18.804 19.000 -0.015 0.000 0.823 351 A HN 0.782 nan 8.150 nan 0.000 0.442 352 E N -0.425 119.752 120.200 -0.040 0.000 2.146 352 E HA 0.519 4.870 4.350 0.002 0.000 0.282 352 E C -0.630 175.917 176.600 -0.089 0.000 0.989 352 E CA -0.324 56.038 56.400 -0.063 0.000 0.799 352 E CB 1.024 30.678 29.700 -0.077 0.000 1.088 352 E HN 0.369 nan 8.360 nan 0.000 0.397 353 L N 4.557 125.726 121.223 -0.090 0.000 2.313 353 L HA 0.337 4.678 4.340 0.002 0.000 0.282 353 L C 0.559 177.296 176.870 -0.222 0.000 1.092 353 L CA -0.022 54.747 54.840 -0.117 0.000 0.831 353 L CB 0.348 42.365 42.059 -0.069 0.000 1.159 353 L HN 0.793 nan 8.230 nan 0.000 0.442 354 K N 2.757 122.881 120.400 -0.460 0.000 2.374 354 K HA 0.345 4.666 4.320 0.002 0.000 0.202 354 K C -0.861 175.283 176.600 -0.760 0.000 1.040 354 K CA 0.230 56.117 56.287 -0.667 0.000 1.085 354 K CB 0.502 32.490 32.500 -0.854 0.000 0.873 354 K HN 0.687 nan 8.250 nan 0.000 0.539 355 F N 1.844 121.754 119.950 -0.067 0.000 2.467 355 F HA 0.271 4.799 4.527 0.002 0.000 0.336 355 F C 0.709 176.480 175.800 -0.050 0.000 1.123 355 F CA -1.106 56.872 58.000 -0.035 0.000 0.964 355 F CB 0.990 39.938 39.000 -0.086 0.000 1.136 355 F HN -0.124 nan 8.300 nan 0.000 0.447 356 E N 4.080 124.369 120.200 0.149 0.000 2.414 356 E HA 0.334 4.685 4.350 0.002 0.000 0.263 356 E C -0.578 176.015 176.600 -0.013 0.000 1.000 356 E CA -0.415 56.015 56.400 0.048 0.000 0.914 356 E CB 0.249 nan 29.700 nan 0.000 0.948 356 E HN 0.687 nan 8.360 nan 0.000 0.444 357 L N 2.753 123.908 121.223 -0.113 0.000 2.331 357 L HA 0.356 4.696 4.340 0.002 0.000 0.278 357 L C 0.865 177.703 176.870 -0.052 0.000 1.106 357 L CA -0.527 54.154 54.840 -0.265 0.000 0.824 357 L CB 0.790 42.609 42.059 -0.401 0.000 1.142 357 L HN 0.538 nan 8.230 nan 0.000 0.443 358 K N 0.000 120.419 120.400 0.031 0.000 2.780 358 K HA 0.000 4.321 4.320 0.002 0.000 0.191 358 K CA 0.000 56.328 56.287 0.069 0.000 0.838 358 K CB 0.000 32.508 32.500 0.013 0.000 1.064 358 K HN 0.000 nan 8.250 nan 0.000 0.543