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 2exm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.103 55.300 -0.329 0.000 0.988 1 M CB 0.000 32.310 32.600 -0.483 0.000 1.302 2 E N -0.150 120.022 120.200 -0.046 0.000 2.460 2 E HA 0.223 4.573 4.350 -0.000 0.000 0.200 2 E C 0.455 177.022 176.600 -0.056 0.000 1.011 2 E CA 0.431 56.808 56.400 -0.038 0.000 0.912 2 E CB 0.158 29.828 29.700 -0.049 0.000 0.953 2 E HN 0.565 nan 8.360 nan 0.000 0.494 3 N N -0.436 118.222 118.700 -0.069 0.000 2.336 3 N HA 0.150 4.890 4.740 -0.000 0.000 0.189 3 N C -0.917 174.235 175.510 -0.595 0.000 1.113 3 N CA 0.195 53.045 53.050 -0.333 0.000 0.858 3 N CB 0.360 38.567 38.487 -0.466 0.000 0.970 3 N HN -0.017 nan 8.380 nan 0.000 0.471 4 F N 0.215 120.098 119.950 -0.113 0.000 2.576 4 F HA 0.339 4.866 4.527 -0.000 0.000 0.313 4 F C -0.380 175.356 175.800 -0.108 0.000 1.078 4 F CA -1.317 56.620 58.000 -0.104 0.000 0.921 4 F CB 1.543 40.473 39.000 -0.117 0.000 1.232 4 F HN -0.139 nan 8.300 nan 0.000 0.459 5 Q N 1.662 121.512 119.800 0.085 0.000 2.368 5 Q HA 0.526 4.866 4.340 -0.000 0.000 0.263 5 Q C -1.239 174.768 176.000 0.012 0.000 1.009 5 Q CA -1.212 54.600 55.803 0.016 0.000 0.818 5 Q CB 1.826 30.559 28.738 -0.008 0.000 1.239 5 Q HN 0.394 nan 8.270 nan 0.000 0.464 6 K N 1.220 121.598 120.400 -0.038 0.000 2.436 6 K HA 0.036 4.356 4.320 -0.000 0.000 0.275 6 K C 0.639 177.241 176.600 0.002 0.000 0.999 6 K CA 0.399 56.655 56.287 -0.051 0.000 0.980 6 K CB 1.129 33.525 32.500 -0.174 0.000 0.919 6 K HN 0.667 nan 8.250 nan 0.000 0.484 7 V N -1.709 118.223 119.914 0.029 0.000 3.432 7 V HA 0.389 4.509 4.120 -0.000 0.000 0.298 7 V C 0.115 176.243 176.094 0.057 0.000 1.464 7 V CA -0.036 62.278 62.300 0.023 0.000 1.046 7 V CB -0.271 31.542 31.823 -0.017 0.000 0.887 7 V HN 0.766 nan 8.190 nan 0.000 0.441 8 E N 0.065 120.338 120.200 0.122 0.000 2.377 8 E HA 0.288 4.638 4.350 -0.000 0.000 0.277 8 E C -1.750 174.990 176.600 0.234 0.000 1.190 8 E CA -0.707 55.779 56.400 0.143 0.000 0.917 8 E CB 1.652 31.405 29.700 0.088 0.000 1.296 8 E HN 0.266 nan 8.360 nan 0.000 0.417 9 K N 2.630 123.099 120.400 0.115 0.000 2.389 9 K HA 0.381 4.701 4.320 -0.000 0.000 0.261 9 K C 0.385 176.961 176.600 -0.040 0.000 1.014 9 K CA -0.210 56.035 56.287 -0.070 0.000 0.920 9 K CB 0.416 32.848 32.500 -0.114 0.000 1.149 9 K HN 0.475 nan 8.250 nan 0.000 0.444 10 I N 2.634 123.183 120.570 -0.034 0.000 2.830 10 I HA 0.033 4.203 4.170 -0.000 0.000 0.263 10 I C 1.085 177.189 176.117 -0.023 0.000 1.230 10 I CA 0.850 62.162 61.300 0.020 0.000 1.480 10 I CB -0.056 37.989 38.000 0.074 0.000 1.095 10 I HN 0.933 nan 8.210 nan 0.000 0.455 11 G N 0.695 109.448 108.800 -0.079 0.000 2.350 11 G HA2 0.056 4.016 3.960 -0.000 0.000 0.282 11 G HA3 0.056 4.016 3.960 -0.000 0.000 0.282 11 G C -1.449 173.408 174.900 -0.072 0.000 1.314 11 G CA -0.818 44.243 45.100 -0.064 0.000 0.915 11 G HN 0.095 nan 8.290 nan 0.000 0.499 12 E N -0.133 120.050 120.200 -0.029 0.000 2.235 12 E HA 0.548 4.898 4.350 -0.000 0.000 0.252 12 E C 0.668 177.306 176.600 0.062 0.000 0.886 12 E CA 0.060 56.497 56.400 0.062 0.000 0.767 12 E CB 1.422 31.131 29.700 0.015 0.000 1.205 12 E HN 0.840 nan 8.360 nan 0.000 0.421 13 G N 0.910 109.762 108.800 0.087 0.000 2.494 13 G HA2 0.032 3.992 3.960 -0.000 0.000 0.270 13 G HA3 0.032 3.992 3.960 -0.000 0.000 0.270 13 G C 0.839 175.763 174.900 0.039 0.000 1.423 13 G CA -0.248 44.867 45.100 0.025 0.000 1.055 13 G HN 0.455 nan 8.290 nan 0.000 0.536 14 T N -0.778 113.682 114.554 -0.156 0.000 2.821 14 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 14 T C 1.750 176.158 174.700 -0.487 0.000 1.046 14 T CA 1.613 63.480 62.100 -0.388 0.000 1.139 14 T CB -0.278 68.162 68.868 -0.715 0.000 0.871 14 T HN 0.460 nan 8.240 nan 0.000 0.454 15 Y N 0.690 120.979 120.300 -0.019 0.000 2.458 15 Y HA 0.495 5.045 4.550 -0.000 0.000 0.254 15 Y C 1.529 177.169 175.900 -0.435 0.000 1.120 15 Y CA -0.257 57.727 58.100 -0.195 0.000 1.282 15 Y CB 0.794 39.113 38.460 -0.235 0.000 1.109 15 Y HN 0.369 nan 8.280 nan 0.000 0.526 16 G N -0.563 107.992 108.800 -0.409 0.000 2.333 16 G HA2 0.273 4.233 3.960 -0.000 0.000 0.288 16 G HA3 0.273 4.233 3.960 -0.000 0.000 0.288 16 G C -1.751 172.943 174.900 -0.344 0.000 1.286 16 G CA -0.910 43.689 45.100 -0.835 0.000 0.865 16 G HN -0.195 nan 8.290 nan 0.000 0.506 17 V N -0.136 119.632 119.914 -0.242 0.000 2.732 17 V HA 0.539 4.659 4.120 -0.000 0.000 0.297 17 V C 0.429 176.425 176.094 -0.163 0.000 1.060 17 V CA -0.556 61.647 62.300 -0.162 0.000 1.038 17 V CB 1.289 32.935 31.823 -0.295 0.000 1.003 17 V HN 0.679 nan 8.190 nan 0.000 0.481 18 V N 4.441 124.236 119.914 -0.198 0.000 2.384 18 V HA 0.473 4.593 4.120 -0.000 0.000 0.287 18 V C -0.875 175.118 176.094 -0.167 0.000 1.020 18 V CA -0.576 61.682 62.300 -0.069 0.000 0.850 18 V CB 1.019 32.836 31.823 -0.009 0.000 0.987 18 V HN 0.734 nan 8.190 nan 0.000 0.436 19 Y N 2.523 122.862 120.300 0.065 0.000 2.468 19 Y HA 0.512 5.062 4.550 -0.000 0.000 0.342 19 Y C 0.294 176.222 175.900 0.047 0.000 1.021 19 Y CA -0.812 57.318 58.100 0.050 0.000 1.079 19 Y CB 1.901 40.378 38.460 0.027 0.000 1.226 19 Y HN 0.471 nan 8.280 nan 0.000 0.460 20 K N 2.062 122.579 120.400 0.195 0.000 2.201 20 K HA 0.810 5.130 4.320 -0.000 0.000 0.278 20 K C -1.255 175.360 176.600 0.024 0.000 1.027 20 K CA -0.294 56.006 56.287 0.021 0.000 0.909 20 K CB 0.568 33.004 32.500 -0.108 0.000 1.062 20 K HN 0.805 nan 8.250 nan 0.000 0.465 21 A N 4.100 126.911 122.820 -0.016 0.000 2.539 21 A HA 0.493 4.813 4.320 -0.000 0.000 0.296 21 A C -1.429 176.185 177.584 0.050 0.000 1.073 21 A CA -0.903 51.151 52.037 0.027 0.000 0.700 21 A CB 1.481 20.501 19.000 0.033 0.000 1.296 21 A HN 0.835 nan 8.150 nan 0.000 0.405 22 R N 1.738 122.283 120.500 0.075 0.000 2.338 22 R HA 0.263 4.603 4.340 -0.000 0.000 0.317 22 R C -0.812 175.544 176.300 0.092 0.000 0.968 22 R CA -0.638 55.495 56.100 0.056 0.000 0.849 22 R CB 0.765 31.062 30.300 -0.005 0.000 1.128 22 R HN 0.800 nan 8.270 nan 0.000 0.448 23 N N 3.845 122.587 118.700 0.070 0.000 2.431 23 N HA -0.022 4.718 4.740 -0.000 0.000 0.265 23 N C 0.303 175.690 175.510 -0.204 0.000 1.184 23 N CA 0.396 53.343 53.050 -0.173 0.000 0.943 23 N CB 1.022 39.443 38.487 -0.110 0.000 1.080 23 N HN 0.620 nan 8.380 nan 0.000 0.477 24 K N 3.324 123.550 120.400 -0.290 0.000 2.097 24 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 24 K C 1.568 178.071 176.600 -0.161 0.000 1.049 24 K CA 1.094 57.268 56.287 -0.187 0.000 0.933 24 K CB 0.106 32.498 32.500 -0.181 0.000 0.717 24 K HN 0.530 nan 8.250 nan 0.000 0.442 25 L N 0.475 121.577 121.223 -0.202 0.000 1.961 25 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 25 L C 2.883 179.693 176.870 -0.101 0.000 1.075 25 L CA 1.862 56.617 54.840 -0.142 0.000 0.749 25 L CB -1.517 40.450 42.059 -0.153 0.000 0.890 25 L HN 0.251 nan 8.230 nan 0.000 0.433 26 T N -2.618 111.876 114.554 -0.101 0.000 2.857 26 T HA 0.056 4.406 4.350 -0.000 0.000 0.266 26 T C 1.593 176.268 174.700 -0.041 0.000 1.048 26 T CA 0.882 62.947 62.100 -0.058 0.000 1.139 26 T CB -0.241 68.603 68.868 -0.039 0.000 0.874 26 T HN 0.614 nan 8.240 nan 0.000 0.455 27 G N 0.831 109.601 108.800 -0.050 0.000 2.157 27 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.248 27 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.248 27 G C -0.166 174.728 174.900 -0.009 0.000 0.979 27 G CA 0.214 45.296 45.100 -0.031 0.000 0.650 27 G HN 0.870 nan 8.290 nan 0.000 0.529 28 E N 0.685 120.888 120.200 0.003 0.000 2.283 28 E HA 0.539 4.889 4.350 -0.000 0.000 0.278 28 E C 0.825 177.446 176.600 0.036 0.000 1.027 28 E CA -0.104 56.313 56.400 0.029 0.000 0.843 28 E CB 1.433 31.162 29.700 0.048 0.000 1.062 28 E HN 1.080 nan 8.360 nan 0.000 0.401 29 V N 2.903 122.821 119.914 0.007 0.000 2.583 29 V HA 0.639 4.759 4.120 -0.000 0.000 0.287 29 V C -0.136 175.961 176.094 0.005 0.000 1.051 29 V CA -0.466 61.792 62.300 -0.069 0.000 1.010 29 V CB 1.149 32.823 31.823 -0.248 0.000 0.988 29 V HN 0.480 nan 8.190 nan 0.000 0.478 30 V N 3.640 123.570 119.914 0.026 0.000 3.160 30 V HA 0.916 5.036 4.120 -0.000 0.000 0.310 30 V C 0.058 176.250 176.094 0.164 0.000 1.181 30 V CA -0.166 62.222 62.300 0.146 0.000 1.047 30 V CB 2.506 34.433 31.823 0.174 0.000 1.068 30 V HN 1.480 nan 8.190 nan 0.000 0.441 31 A N 3.196 126.176 122.820 0.267 0.000 2.256 31 A HA 0.749 5.069 4.320 -0.000 0.000 0.317 31 A C -1.102 176.621 177.584 0.231 0.000 1.318 31 A CA -0.292 51.919 52.037 0.290 0.000 0.894 31 A CB 0.689 19.886 19.000 0.328 0.000 1.165 31 A HN 0.843 nan 8.150 nan 0.000 0.525 32 L N 2.879 124.193 121.223 0.152 0.000 2.272 32 L HA 0.493 4.833 4.340 -0.000 0.000 0.289 32 L C -0.296 176.703 176.870 0.216 0.000 1.032 32 L CA 0.135 55.027 54.840 0.087 0.000 0.810 32 L CB 0.934 42.948 42.059 -0.075 0.000 1.205 32 L HN 0.588 nan 8.230 nan 0.000 0.422 33 K N 5.923 126.459 120.400 0.226 0.000 2.425 33 K HA 0.382 4.702 4.320 -0.000 0.000 0.259 33 K C -0.924 175.743 176.600 0.111 0.000 0.978 33 K CA -0.710 55.696 56.287 0.198 0.000 0.883 33 K CB 1.504 34.153 32.500 0.249 0.000 1.110 33 K HN 0.484 nan 8.250 nan 0.000 0.436 34 K N 3.430 123.865 120.400 0.057 0.000 2.297 34 K HA 0.268 4.588 4.320 -0.000 0.000 0.286 34 K C 0.100 176.542 176.600 -0.262 0.000 1.053 34 K CA -0.522 55.646 56.287 -0.197 0.000 0.940 34 K CB 0.727 33.167 32.500 -0.100 0.000 1.019 34 K HN 0.307 nan 8.250 nan 0.000 0.475 35 I N 3.884 124.235 120.570 -0.365 0.000 2.428 35 I HA 0.114 4.284 4.170 -0.000 0.000 0.296 35 I C 0.606 176.479 176.117 -0.407 0.000 0.985 35 I CA -0.487 60.571 61.300 -0.404 0.000 1.260 35 I CB 1.039 38.692 38.000 -0.578 0.000 1.389 35 I HN 0.709 nan 8.210 nan 0.000 0.484 36 R N 3.304 123.576 120.500 -0.379 0.000 2.032 36 R HA -0.209 4.131 4.340 -0.000 0.000 0.322 36 R C -1.382 174.779 176.300 -0.232 0.000 1.173 36 R CA -0.020 55.915 56.100 -0.276 0.000 1.133 36 R CB -1.443 28.710 30.300 -0.244 0.000 3.148 36 R HN 0.441 nan 8.270 nan 0.000 0.502 37 L N 4.010 125.086 121.223 -0.246 0.000 2.349 37 L HA 0.224 4.564 4.340 -0.000 0.000 0.275 37 L C 0.719 177.566 176.870 -0.038 0.000 1.115 37 L CA 1.052 55.805 54.840 -0.145 0.000 0.820 37 L CB 0.707 42.686 42.059 -0.134 0.000 1.135 37 L HN 0.873 nan 8.230 nan 0.000 0.445 38 D N 0.526 120.913 120.400 -0.022 0.000 4.271 38 D HA -0.254 4.386 4.640 -0.000 0.000 0.214 38 D C 0.497 176.796 176.300 -0.001 0.000 1.148 38 D CA 2.237 56.239 54.000 0.005 0.000 2.322 38 D CB -1.324 39.496 40.800 0.033 0.000 1.183 38 D HN 0.785 nan 8.370 nan 0.000 0.405 39 T N 0.983 115.537 114.554 0.002 0.000 3.462 39 T HA 0.325 4.675 4.350 -0.000 0.000 0.257 39 T C 0.814 175.506 174.700 -0.014 0.000 1.015 39 T CA 0.635 62.738 62.100 0.004 0.000 1.135 39 T CB -0.197 68.683 68.868 0.020 0.000 1.061 39 T HN 0.586 nan 8.240 nan 0.000 0.772 40 E N -0.372 119.820 120.200 -0.013 0.000 2.835 40 E HA 0.047 4.397 4.350 -0.000 0.000 0.183 40 E C -0.661 175.938 176.600 -0.002 0.000 0.934 40 E CA -0.676 55.712 56.400 -0.021 0.000 1.324 40 E CB -0.301 29.368 29.700 -0.052 0.000 1.038 40 E HN 0.361 nan 8.360 nan 0.000 0.481 41 T N 1.863 116.421 114.554 0.007 0.000 2.754 41 T HA 0.119 4.469 4.350 -0.000 0.000 0.282 41 T C 0.346 175.056 174.700 0.017 0.000 0.923 41 T CA 0.507 62.615 62.100 0.013 0.000 1.164 41 T CB 0.570 69.447 68.868 0.015 0.000 0.873 41 T HN 0.231 nan 8.240 nan 0.000 0.537 42 E N 1.197 121.410 120.200 0.021 0.000 1.306 42 E HA 0.020 4.370 4.350 -0.000 0.000 0.217 42 E C 0.990 177.610 176.600 0.033 0.000 1.057 42 E CA 0.707 57.121 56.400 0.024 0.000 1.133 42 E CB -0.436 29.277 29.700 0.021 0.000 4.662 42 E HN 0.796 nan 8.360 nan 0.000 0.697 43 G N 1.303 110.128 108.800 0.041 0.000 2.147 43 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.128 43 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.128 43 G C 0.015 174.970 174.900 0.092 0.000 1.026 43 G CA -0.026 45.120 45.100 0.077 0.000 0.693 43 G HN 0.772 nan 8.290 nan 0.000 0.499 44 V N -1.100 118.827 119.914 0.022 0.000 3.559 44 V HA -0.140 3.980 4.120 -0.000 0.000 0.476 44 V C -1.288 174.763 176.094 -0.071 0.000 0.682 44 V CA 0.038 62.299 62.300 -0.064 0.000 1.988 44 V CB -0.935 30.748 31.823 -0.234 0.000 2.423 44 V HN 0.545 nan 8.190 nan 0.000 0.500 45 P HA 0.106 nan 4.420 nan 0.000 0.263 45 P C 1.095 178.369 177.300 -0.043 0.000 1.175 45 P CA 0.905 63.993 63.100 -0.019 0.000 0.761 45 P CB 0.640 32.341 31.700 0.001 0.000 0.794 46 S N 0.929 116.614 115.700 -0.025 0.000 2.419 46 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 46 S C 1.488 176.069 174.600 -0.032 0.000 1.016 46 S CA 1.830 60.014 58.200 -0.026 0.000 0.974 46 S CB -1.391 61.807 63.200 -0.004 0.000 0.786 46 S HN 0.483 nan 8.310 nan 0.000 0.492 47 T N 2.557 117.094 114.554 -0.028 0.000 2.746 47 T HA 0.090 4.440 4.350 -0.000 0.000 0.267 47 T C 2.215 176.879 174.700 -0.061 0.000 1.039 47 T CA 1.296 63.375 62.100 -0.035 0.000 1.142 47 T CB -0.841 68.013 68.868 -0.024 0.000 0.866 47 T HN 0.634 nan 8.240 nan 0.000 0.444 48 A N 1.260 124.042 122.820 -0.064 0.000 1.898 48 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 48 A C 2.309 179.827 177.584 -0.110 0.000 1.181 48 A CA 1.084 53.053 52.037 -0.113 0.000 0.620 48 A CB -0.841 18.151 19.000 -0.013 0.000 0.819 48 A HN 0.497 nan 8.150 nan 0.000 0.442 49 I N -0.851 119.672 120.570 -0.080 0.000 2.151 49 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 49 I C 2.699 178.782 176.117 -0.057 0.000 1.080 49 I CA 1.670 62.928 61.300 -0.071 0.000 1.339 49 I CB -0.261 37.695 38.000 -0.074 0.000 1.039 49 I HN 0.152 nan 8.210 nan 0.000 0.409 50 R N 0.712 121.182 120.500 -0.051 0.000 2.096 50 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 50 R C 2.194 178.461 176.300 -0.055 0.000 1.127 50 R CA 1.047 57.122 56.100 -0.042 0.000 0.968 50 R CB -0.440 29.841 30.300 -0.031 0.000 0.861 50 R HN 0.357 nan 8.270 nan 0.000 0.440 51 E N 0.189 120.340 120.200 -0.082 0.000 2.072 51 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 51 E C 1.934 178.473 176.600 -0.101 0.000 0.985 51 E CA 0.821 57.163 56.400 -0.096 0.000 0.801 51 E CB -0.170 29.445 29.700 -0.142 0.000 0.750 51 E HN 0.200 nan 8.360 nan 0.000 0.452 52 I N 1.494 121.990 120.570 -0.123 0.000 2.226 52 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 52 I C 2.257 178.340 176.117 -0.057 0.000 1.100 52 I CA 1.042 62.282 61.300 -0.100 0.000 1.374 52 I CB -1.337 36.609 38.000 -0.089 0.000 1.057 52 I HN -0.059 nan 8.210 nan 0.000 0.413 53 S N 0.788 116.460 115.700 -0.046 0.000 2.400 53 S HA -0.145 4.325 4.470 -0.000 0.000 0.232 53 S C 1.957 176.541 174.600 -0.027 0.000 1.025 53 S CA 0.918 59.100 58.200 -0.030 0.000 0.993 53 S CB -0.295 62.892 63.200 -0.020 0.000 0.808 53 S HN 0.246 nan 8.310 nan 0.000 0.478 54 L N 1.298 122.502 121.223 -0.031 0.000 2.093 54 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 54 L C 1.958 178.811 176.870 -0.028 0.000 1.085 54 L CA 1.340 56.163 54.840 -0.028 0.000 0.755 54 L CB -0.685 41.357 42.059 -0.029 0.000 0.904 54 L HN 0.314 nan 8.230 nan 0.000 0.435 55 L N -1.162 120.048 121.223 -0.022 0.000 2.201 55 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 55 L C 2.403 179.276 176.870 0.006 0.000 1.105 55 L CA 0.841 55.681 54.840 0.001 0.000 0.775 55 L CB -0.513 41.559 42.059 0.022 0.000 0.913 55 L HN 0.239 nan 8.230 nan 0.000 0.440 56 K N 0.526 120.919 120.400 -0.012 0.000 2.280 56 K HA -0.177 4.143 4.320 -0.000 0.000 0.202 56 K C 1.660 178.258 176.600 -0.003 0.000 1.047 56 K CA 1.198 57.477 56.287 -0.014 0.000 0.942 56 K CB 0.143 32.629 32.500 -0.023 0.000 0.739 56 K HN 0.417 nan 8.250 nan 0.000 0.457 57 E N -0.119 120.077 120.200 -0.008 0.000 2.385 57 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 57 E C -0.300 176.301 176.600 0.002 0.000 1.013 57 E CA -0.085 56.311 56.400 -0.008 0.000 0.866 57 E CB 0.280 29.968 29.700 -0.020 0.000 0.832 57 E HN 0.029 nan 8.360 nan 0.000 0.500 58 L N 2.721 123.950 121.223 0.010 0.000 2.401 58 L HA 0.135 4.475 4.340 -0.000 0.000 0.283 58 L C -1.059 175.913 176.870 0.170 0.000 1.151 58 L CA 0.353 55.243 54.840 0.083 0.000 0.942 58 L CB -0.353 41.714 42.059 0.014 0.000 1.283 58 L HN -0.084 nan 8.230 nan 0.000 0.442 59 N N 2.492 121.265 118.700 0.122 0.000 2.362 59 N HA 0.608 5.348 4.740 -0.000 0.000 0.298 59 N C -1.288 174.031 175.510 -0.318 0.000 1.048 59 N CA -0.747 52.281 53.050 -0.037 0.000 0.858 59 N CB 1.271 39.731 38.487 -0.045 0.000 1.218 59 N HN 0.485 nan 8.380 nan 0.000 0.488 60 H N 0.608 119.425 119.070 -0.423 0.000 3.085 60 H HA 0.240 4.796 4.556 -0.000 0.000 0.356 60 H C -2.233 172.925 175.328 -0.283 0.000 1.178 60 H CA -1.455 54.243 56.048 -0.582 0.000 1.214 60 H CB 2.056 31.257 29.762 -0.935 0.000 1.881 60 H HN 0.338 nan 8.280 nan 0.000 0.538 61 P HA -0.079 nan 4.420 nan 0.000 0.226 61 P C -0.346 176.938 177.300 -0.026 0.000 1.146 61 P CA 1.072 64.052 63.100 -0.201 0.000 0.773 61 P CB 0.267 31.808 31.700 -0.265 0.000 0.772 62 N N -0.763 118.040 118.700 0.171 0.000 2.235 62 N HA 0.166 4.906 4.740 -0.000 0.000 0.231 62 N C -0.314 175.231 175.510 0.059 0.000 1.177 62 N CA -0.176 52.942 53.050 0.114 0.000 0.874 62 N CB 0.499 39.053 38.487 0.113 0.000 1.097 62 N HN 0.031 nan 8.380 nan 0.000 0.518 63 I N 1.411 122.018 120.570 0.061 0.000 2.436 63 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 63 I C 0.072 176.231 176.117 0.071 0.000 1.010 63 I CA -0.921 60.411 61.300 0.053 0.000 1.098 63 I CB 1.699 39.721 38.000 0.037 0.000 1.266 63 I HN -0.242 nan 8.210 nan 0.000 0.434 64 V N 6.607 126.574 119.914 0.087 0.000 2.458 64 V HA -0.033 4.087 4.120 -0.000 0.000 0.287 64 V C 1.003 177.227 176.094 0.216 0.000 1.009 64 V CA -0.133 62.228 62.300 0.102 0.000 1.091 64 V CB 0.053 31.890 31.823 0.024 0.000 0.960 64 V HN 0.652 nan 8.190 nan 0.000 0.476 65 K N 4.618 125.130 120.400 0.185 0.000 2.447 65 K HA 0.102 4.422 4.320 -0.000 0.000 0.281 65 K C -0.326 176.410 176.600 0.227 0.000 1.031 65 K CA -0.617 55.774 56.287 0.173 0.000 1.019 65 K CB 0.386 32.943 32.500 0.095 0.000 0.918 65 K HN 0.516 nan 8.250 nan 0.000 0.476 66 L N 6.968 128.263 121.223 0.120 0.000 2.312 66 L HA 0.084 4.424 4.340 -0.000 0.000 0.287 66 L C 0.259 177.057 176.870 -0.119 0.000 1.091 66 L CA 0.056 54.801 54.840 -0.157 0.000 0.846 66 L CB 0.396 42.359 42.059 -0.160 0.000 1.219 66 L HN 0.754 nan 8.230 nan 0.000 0.439 67 L N 3.229 124.380 121.223 -0.120 0.000 2.023 67 L HA 0.163 4.503 4.340 -0.000 0.000 0.205 67 L C 0.744 177.585 176.870 -0.050 0.000 1.073 67 L CA 1.188 56.003 54.840 -0.042 0.000 0.745 67 L CB -0.633 41.435 42.059 0.016 0.000 0.900 67 L HN 0.635 nan 8.230 nan 0.000 0.435 68 D N -2.333 118.013 120.400 -0.090 0.000 2.583 68 D HA 0.470 5.110 4.640 -0.000 0.000 0.248 68 D C -1.367 174.886 176.300 -0.078 0.000 1.209 68 D CA -0.270 53.704 54.000 -0.043 0.000 0.848 68 D CB 3.363 44.188 40.800 0.042 0.000 1.431 68 D HN -0.359 nan 8.370 nan 0.000 0.436 69 V N 1.943 121.845 119.914 -0.021 0.000 2.443 69 V HA 0.433 4.553 4.120 -0.000 0.000 0.293 69 V C -0.190 175.945 176.094 0.069 0.000 1.021 69 V CA -0.569 61.733 62.300 0.003 0.000 0.848 69 V CB 1.594 33.415 31.823 -0.003 0.000 0.998 69 V HN 0.377 nan 8.190 nan 0.000 0.424 70 I N 4.520 125.164 120.570 0.122 0.000 2.428 70 I HA 0.342 4.512 4.170 -0.000 0.000 0.279 70 I C 0.041 176.321 176.117 0.270 0.000 1.040 70 I CA -0.272 61.132 61.300 0.173 0.000 1.171 70 I CB 0.677 38.766 38.000 0.148 0.000 1.312 70 I HN 0.678 nan 8.210 nan 0.000 0.470 71 H N 6.226 125.356 119.070 0.101 0.000 2.872 71 H HA 0.387 4.943 4.556 -0.000 0.000 0.273 71 H C -0.942 174.440 175.328 0.090 0.000 1.205 71 H CA -0.178 55.924 56.048 0.089 0.000 1.342 71 H CB 0.570 30.363 29.762 0.051 0.000 1.469 71 H HN 0.444 nan 8.280 nan 0.000 0.487 72 T N 3.829 118.422 114.554 0.065 0.000 2.863 72 T HA 0.088 4.437 4.350 -0.000 0.000 0.285 72 T C 0.116 174.799 174.700 -0.028 0.000 1.009 72 T CA -0.864 61.223 62.100 -0.022 0.000 0.989 72 T CB 1.461 70.360 68.868 0.052 0.000 1.004 72 T HN 0.746 nan 8.240 nan 0.000 0.455 73 E N 1.382 121.534 120.200 -0.081 0.000 2.660 73 E HA -0.271 4.079 4.350 -0.000 0.000 0.260 73 E C -0.240 176.332 176.600 -0.046 0.000 1.122 73 E CA 0.517 56.892 56.400 -0.041 0.000 0.755 73 E CB -1.740 27.974 29.700 0.024 0.000 1.345 73 E HN 0.837 nan 8.360 nan 0.000 0.421 74 N N -0.691 117.901 118.700 -0.180 0.000 2.754 74 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 74 N C -0.939 174.691 175.510 0.201 0.000 1.093 74 N CA 1.859 54.908 53.050 -0.002 0.000 0.699 74 N CB -0.449 38.075 38.487 0.063 0.000 1.016 74 N HN 0.413 nan 8.380 nan 0.000 0.552 75 K N -0.033 120.491 120.400 0.206 0.000 2.400 75 K HA 0.691 5.011 4.320 -0.000 0.000 0.246 75 K C -0.744 175.960 176.600 0.174 0.000 0.995 75 K CA -0.810 55.536 56.287 0.098 0.000 0.840 75 K CB 2.276 34.776 32.500 -0.000 0.000 1.293 75 K HN -0.071 nan 8.250 nan 0.000 0.445 76 L N 2.378 123.531 121.223 -0.117 0.000 2.381 76 L HA 0.485 4.824 4.340 -0.000 0.000 0.274 76 L C -1.662 175.042 176.870 -0.277 0.000 0.988 76 L CA -0.810 53.991 54.840 -0.065 0.000 0.824 76 L CB 1.236 43.246 42.059 -0.081 0.000 1.263 76 L HN 0.630 nan 8.230 nan 0.000 0.410 77 Y N 4.052 124.352 120.300 0.000 0.000 2.361 77 Y HA 0.488 5.038 4.550 -0.000 0.000 0.337 77 Y C -0.364 175.502 175.900 -0.058 0.000 0.965 77 Y CA -0.721 57.356 58.100 -0.038 0.000 1.091 77 Y CB 1.882 40.294 38.460 -0.080 0.000 1.182 77 Y HN 0.300 nan 8.280 nan 0.000 0.450 78 L N 4.517 125.788 121.223 0.081 0.000 2.295 78 L HA 0.626 4.966 4.340 -0.000 0.000 0.285 78 L C -0.734 176.045 176.870 -0.150 0.000 1.035 78 L CA -1.137 53.653 54.840 -0.084 0.000 0.806 78 L CB 1.191 43.213 42.059 -0.062 0.000 1.214 78 L HN 0.335 nan 8.230 nan 0.000 0.426 79 V N 3.490 123.236 119.914 -0.279 0.000 2.370 79 V HA 0.433 4.553 4.120 -0.000 0.000 0.283 79 V C -0.286 175.645 176.094 -0.273 0.000 1.023 79 V CA -0.314 61.876 62.300 -0.183 0.000 0.857 79 V CB 0.972 32.733 31.823 -0.104 0.000 0.985 79 V HN 0.407 nan 8.190 nan 0.000 0.443 80 F N 1.981 121.967 119.950 0.060 0.000 2.575 80 F HA 0.497 5.024 4.527 -0.000 0.000 0.330 80 F C 0.740 176.598 175.800 0.097 0.000 1.056 80 F CA -0.971 57.074 58.000 0.075 0.000 0.964 80 F CB 1.450 40.494 39.000 0.073 0.000 1.258 80 F HN 0.631 nan 8.300 nan 0.000 0.484 81 E N 1.053 121.440 120.200 0.312 0.000 2.398 81 E HA 0.133 4.483 4.350 -0.000 0.000 0.263 81 E C -1.345 175.395 176.600 0.234 0.000 1.046 81 E CA -0.365 56.169 56.400 0.223 0.000 0.908 81 E CB 0.907 30.699 29.700 0.153 0.000 0.963 81 E HN 0.473 nan 8.360 nan 0.000 0.431 82 F N 3.173 123.157 119.950 0.057 0.000 2.404 82 F HA 0.466 4.993 4.527 -0.000 0.000 0.339 82 F C -1.430 174.343 175.800 -0.044 0.000 1.105 82 F CA -0.850 57.145 58.000 -0.008 0.000 1.087 82 F CB 0.784 39.758 39.000 -0.043 0.000 1.143 82 F HN 0.407 nan 8.300 nan 0.000 0.491 83 L N 5.988 126.650 121.223 -0.936 0.000 2.386 83 L HA 0.335 4.675 4.340 -0.000 0.000 0.271 83 L C 0.273 176.507 176.870 -1.059 0.000 0.993 83 L CA -0.458 53.968 54.840 -0.690 0.000 0.819 83 L CB 1.982 43.844 42.059 -0.328 0.000 1.294 83 L HN 0.666 nan 8.230 nan 0.000 0.414 84 H N -0.327 118.394 119.070 -0.582 0.000 2.462 84 H HA 0.080 4.636 4.556 -0.000 0.000 0.292 84 H C 0.139 175.354 175.328 -0.188 0.000 1.049 84 H CA 0.884 56.734 56.048 -0.329 0.000 1.334 84 H CB 0.286 30.019 29.762 -0.048 0.000 1.404 84 H HN 0.481 nan 8.280 nan 0.000 0.544 85 Q N 0.708 120.462 119.800 -0.077 0.000 2.421 85 Q HA 0.240 4.580 4.340 -0.000 0.000 0.280 85 Q C -1.485 174.454 176.000 -0.101 0.000 1.085 85 Q CA -1.063 54.710 55.803 -0.050 0.000 0.807 85 Q CB 2.047 30.783 28.738 -0.003 0.000 1.405 85 Q HN 0.332 nan 8.270 nan 0.000 0.419 86 D N 0.925 121.289 120.400 -0.060 0.000 2.326 86 D HA 0.175 4.815 4.640 -0.000 0.000 0.251 86 D C 0.499 176.786 176.300 -0.021 0.000 1.023 86 D CA -0.724 53.231 54.000 -0.074 0.000 0.966 86 D CB 0.942 41.701 40.800 -0.067 0.000 1.156 86 D HN 0.444 nan 8.370 nan 0.000 0.494 87 L N 0.320 121.519 121.223 -0.041 0.000 2.201 87 L HA -0.014 4.326 4.340 -0.000 0.000 0.212 87 L C 1.949 178.880 176.870 0.102 0.000 1.105 87 L CA 1.695 56.559 54.840 0.040 0.000 0.775 87 L CB -0.785 41.258 42.059 -0.026 0.000 0.913 87 L HN 0.567 nan 8.230 nan 0.000 0.440 88 K N 0.095 120.523 120.400 0.047 0.000 2.002 88 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 88 K C 2.043 178.691 176.600 0.081 0.000 1.048 88 K CA 1.755 58.078 56.287 0.058 0.000 0.930 88 K CB -0.175 32.340 32.500 0.025 0.000 0.714 88 K HN 0.239 nan 8.250 nan 0.000 0.438 89 K N -0.666 119.782 120.400 0.080 0.000 2.063 89 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 89 K C 2.210 178.893 176.600 0.139 0.000 1.048 89 K CA 1.724 58.067 56.287 0.093 0.000 0.928 89 K CB -0.367 32.185 32.500 0.086 0.000 0.713 89 K HN 0.198 nan 8.250 nan 0.000 0.442 90 F N 1.521 121.478 119.950 0.011 0.000 2.134 90 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 90 F C 2.283 178.119 175.800 0.059 0.000 1.097 90 F CA 1.287 59.295 58.000 0.013 0.000 1.264 90 F CB 0.002 38.994 39.000 -0.014 0.000 1.001 90 F HN -0.062 nan 8.300 nan 0.000 0.479 91 M N -0.103 119.531 119.600 0.056 0.000 2.132 91 M HA -0.220 4.260 4.480 -0.000 0.000 0.263 91 M C 1.668 177.948 176.300 -0.033 0.000 1.065 91 M CA 1.649 56.944 55.300 -0.008 0.000 1.122 91 M CB -0.551 32.097 32.600 0.079 0.000 1.365 91 M HN 0.018 nan 8.290 nan 0.000 0.411 92 D N 0.734 121.139 120.400 0.008 0.000 2.149 92 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 92 D C 1.874 178.165 176.300 -0.015 0.000 0.990 92 D CA 1.618 55.623 54.000 0.009 0.000 0.839 92 D CB -0.186 40.632 40.800 0.029 0.000 0.948 92 D HN 0.364 nan 8.370 nan 0.000 0.460 93 A N -0.082 122.717 122.820 -0.035 0.000 2.167 93 A HA 0.013 4.333 4.320 -0.000 0.000 0.214 93 A C 1.887 179.431 177.584 -0.065 0.000 1.151 93 A CA 0.707 52.725 52.037 -0.031 0.000 0.735 93 A CB 0.153 19.158 19.000 0.009 0.000 0.802 93 A HN 0.077 nan 8.150 nan 0.000 0.467 94 S N -0.613 115.005 115.700 -0.136 0.000 2.602 94 S HA 0.420 4.890 4.470 -0.000 0.000 0.240 94 S C 1.639 176.190 174.600 -0.081 0.000 0.992 94 S CA 0.244 58.368 58.200 -0.127 0.000 0.971 94 S CB 0.415 63.501 63.200 -0.190 0.000 0.855 94 S HN 0.683 nan 8.310 nan 0.000 0.481 95 A N 1.478 124.264 122.820 -0.057 0.000 1.948 95 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 95 A C 1.830 179.392 177.584 -0.036 0.000 1.177 95 A CA 1.527 53.543 52.037 -0.035 0.000 0.636 95 A CB -0.412 18.576 19.000 -0.021 0.000 0.815 95 A HN 0.443 nan 8.150 nan 0.000 0.449 96 L N -0.565 120.632 121.223 -0.044 0.000 2.127 96 L HA -0.035 4.305 4.340 -0.000 0.000 0.203 96 L C 2.793 179.635 176.870 -0.047 0.000 1.080 96 L CA 2.219 57.034 54.840 -0.042 0.000 0.768 96 L CB -0.593 41.441 42.059 -0.042 0.000 0.924 96 L HN 0.602 nan 8.230 nan 0.000 0.444 97 T N -3.908 110.608 114.554 -0.064 0.000 3.037 97 T HA 0.490 4.840 4.350 -0.000 0.000 0.252 97 T C 1.028 175.701 174.700 -0.044 0.000 1.073 97 T CA 0.289 62.351 62.100 -0.063 0.000 1.091 97 T CB -0.036 68.773 68.868 -0.098 0.000 0.935 97 T HN 0.407 nan 8.240 nan 0.000 0.488 98 G N 1.197 109.973 108.800 -0.041 0.000 2.730 98 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.686 98 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.686 98 G C -0.700 174.210 174.900 0.015 0.000 1.343 98 G CA -0.650 44.444 45.100 -0.010 0.000 0.826 98 G HN 0.602 nan 8.290 nan 0.000 0.582 99 I N 2.294 122.901 120.570 0.060 0.000 2.371 99 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 99 I C -1.552 174.631 176.117 0.109 0.000 1.028 99 I CA -1.749 59.630 61.300 0.131 0.000 1.345 99 I CB 1.348 39.469 38.000 0.202 0.000 1.407 99 I HN 0.257 nan 8.210 nan 0.000 0.501 100 P HA -0.051 nan 4.420 nan 0.000 0.267 100 P C 0.566 177.904 177.300 0.064 0.000 1.200 100 P CA -0.320 62.817 63.100 0.062 0.000 0.772 100 P CB 0.664 32.393 31.700 0.049 0.000 0.855 101 L N 6.012 127.270 121.223 0.058 0.000 2.012 101 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 101 L C -0.931 175.957 176.870 0.030 0.000 1.073 101 L CA 2.500 57.386 54.840 0.076 0.000 0.748 101 L CB -2.004 40.098 42.059 0.072 0.000 0.891 101 L HN 0.407 nan 8.230 nan 0.000 0.431 102 P HA -0.206 nan 4.420 nan 0.000 0.216 102 P C 2.207 179.461 177.300 -0.077 0.000 1.153 102 P CA 1.439 64.504 63.100 -0.058 0.000 0.858 102 P CB -0.050 31.618 31.700 -0.054 0.000 0.789 103 L N -1.180 119.991 121.223 -0.087 0.000 2.056 103 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 103 L C 2.254 179.001 176.870 -0.206 0.000 1.078 103 L CA 1.548 56.248 54.840 -0.234 0.000 0.749 103 L CB -0.598 41.351 42.059 -0.182 0.000 0.901 103 L HN -0.053 nan 8.230 nan 0.000 0.433 104 I N -0.034 120.543 120.570 0.012 0.000 2.163 104 I HA -0.380 3.790 4.170 -0.000 0.000 0.243 104 I C 2.609 178.837 176.117 0.185 0.000 1.085 104 I CA 1.473 62.871 61.300 0.163 0.000 1.347 104 I CB -0.310 37.845 38.000 0.257 0.000 1.044 104 I HN 0.269 nan 8.210 nan 0.000 0.408 105 K N 0.494 120.971 120.400 0.128 0.000 2.057 105 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 105 K C 2.368 179.097 176.600 0.215 0.000 1.049 105 K CA 1.750 58.122 56.287 0.141 0.000 0.931 105 K CB -0.097 32.317 32.500 -0.144 0.000 0.714 105 K HN 0.160 nan 8.250 nan 0.000 0.440 106 S N -0.490 115.258 115.700 0.080 0.000 2.356 106 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 106 S C 1.922 176.673 174.600 0.251 0.000 1.032 106 S CA 0.965 59.226 58.200 0.102 0.000 1.005 106 S CB -0.411 62.767 63.200 -0.036 0.000 0.867 106 S HN 0.393 nan 8.310 nan 0.000 0.449 107 Y N 1.138 121.500 120.300 0.103 0.000 2.181 107 Y HA 0.002 4.552 4.550 -0.000 0.000 0.288 107 Y C 2.332 178.277 175.900 0.075 0.000 1.146 107 Y CA 0.588 58.730 58.100 0.070 0.000 1.164 107 Y CB -1.243 37.252 38.460 0.059 0.000 0.982 107 Y HN 0.304 nan 8.280 nan 0.000 0.515 108 L N -0.962 120.431 121.223 0.283 0.000 2.083 108 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 108 L C 2.267 179.217 176.870 0.133 0.000 1.083 108 L CA 1.438 56.386 54.840 0.178 0.000 0.752 108 L CB -1.048 41.087 42.059 0.127 0.000 0.899 108 L HN 0.161 nan 8.230 nan 0.000 0.433 109 F N -0.261 119.665 119.950 -0.039 0.000 2.134 109 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 109 F C 2.476 178.154 175.800 -0.204 0.000 1.097 109 F CA 1.702 59.474 58.000 -0.380 0.000 1.264 109 F CB 0.014 38.811 39.000 -0.338 0.000 1.001 109 F HN 0.176 nan 8.300 nan 0.000 0.479 110 Q N -0.392 119.419 119.800 0.017 0.000 2.119 110 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 110 Q C 2.073 178.017 176.000 -0.093 0.000 0.972 110 Q CA 0.956 56.737 55.803 -0.037 0.000 0.847 110 Q CB -0.178 28.608 28.738 0.080 0.000 0.903 110 Q HN 0.333 nan 8.270 nan 0.000 0.433 111 L N 0.420 121.607 121.223 -0.061 0.000 2.056 111 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 111 L C 2.084 178.879 176.870 -0.124 0.000 1.078 111 L CA 1.592 56.391 54.840 -0.069 0.000 0.749 111 L CB -0.898 41.143 42.059 -0.031 0.000 0.901 111 L HN 0.257 nan 8.230 nan 0.000 0.433 112 L N -1.336 119.780 121.223 -0.178 0.000 2.191 112 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 112 L C 2.557 179.256 176.870 -0.285 0.000 1.103 112 L CA 0.872 55.581 54.840 -0.217 0.000 0.769 112 L CB -0.312 41.597 42.059 -0.250 0.000 0.908 112 L HN 0.391 nan 8.230 nan 0.000 0.438 113 Q N -0.538 119.051 119.800 -0.351 0.000 2.046 113 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 113 Q C 2.338 178.096 176.000 -0.403 0.000 0.975 113 Q CA 1.412 57.024 55.803 -0.318 0.000 0.836 113 Q CB -0.359 28.236 28.738 -0.239 0.000 0.896 113 Q HN 0.585 nan 8.270 nan 0.000 0.428 114 G N 0.730 109.298 108.800 -0.388 0.000 2.418 114 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 114 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 114 G C 1.324 175.998 174.900 -0.376 0.000 1.158 114 G CA 0.457 45.266 45.100 -0.484 0.000 0.771 114 G HN 0.127 nan 8.290 nan 0.000 0.545 115 L N 1.311 122.366 121.223 -0.279 0.000 2.017 115 L HA 0.132 4.472 4.340 -0.000 0.000 0.208 115 L C 3.248 179.850 176.870 -0.446 0.000 1.073 115 L CA 1.781 56.406 54.840 -0.359 0.000 0.745 115 L CB -0.968 40.935 42.059 -0.260 0.000 0.894 115 L HN 0.276 nan 8.230 nan 0.000 0.432 116 A N -1.353 121.315 122.820 -0.253 0.000 1.940 116 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 116 A C 2.321 179.854 177.584 -0.085 0.000 1.176 116 A CA 1.862 53.827 52.037 -0.120 0.000 0.631 116 A CB -1.048 17.896 19.000 -0.092 0.000 0.814 116 A HN 0.470 nan 8.150 nan 0.000 0.446 117 F N 0.263 120.048 119.950 -0.276 0.000 2.102 117 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 117 F C 2.420 178.195 175.800 -0.041 0.000 1.105 117 F CA 2.019 59.914 58.000 -0.176 0.000 1.239 117 F CB -0.462 38.317 39.000 -0.368 0.000 0.991 117 F HN 0.283 nan 8.300 nan 0.000 0.474 118 C N 0.229 119.295 119.300 -0.390 0.000 2.440 118 C HA -0.158 4.302 4.460 -0.000 0.000 0.278 118 C C 2.608 177.571 174.990 -0.045 0.000 1.295 118 C CA 0.949 59.722 59.018 -0.408 0.000 1.738 118 C CB -1.638 25.619 27.740 -0.806 0.000 1.987 118 C HN 0.532 nan 8.230 nan 0.000 0.492 119 H N 1.345 120.370 119.070 -0.074 0.000 2.456 119 H HA -0.069 4.487 4.556 -0.000 0.000 0.296 119 H C 2.479 177.756 175.328 -0.085 0.000 1.079 119 H CA 1.828 57.871 56.048 -0.009 0.000 1.322 119 H CB -0.585 29.196 29.762 0.031 0.000 1.388 119 H HN 0.623 nan 8.280 nan 0.000 0.538 120 S N -0.409 115.246 115.700 -0.075 0.000 2.481 120 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 120 S C 1.136 175.488 174.600 -0.413 0.000 0.996 120 S CA 0.668 58.721 58.200 -0.246 0.000 0.942 120 S CB -0.264 62.743 63.200 -0.322 0.000 0.768 120 S HN 0.522 nan 8.310 nan 0.000 0.520 121 H N 1.023 119.981 119.070 -0.187 0.000 2.505 121 H HA 0.464 5.020 4.556 -0.000 0.000 0.289 121 H C 0.111 175.391 175.328 -0.080 0.000 1.052 121 H CA -0.376 55.570 56.048 -0.169 0.000 1.156 121 H CB 0.184 29.772 29.762 -0.290 0.000 1.507 121 H HN 0.268 nan 8.280 nan 0.000 0.548 122 R N -1.087 119.430 120.500 0.030 0.000 3.770 122 R HA -0.127 4.213 4.340 -0.000 0.000 0.305 122 R C -1.038 175.322 176.300 0.100 0.000 1.184 122 R CA 0.465 56.594 56.100 0.048 0.000 0.823 122 R CB -2.519 27.796 30.300 0.025 0.000 1.285 122 R HN 0.068 nan 8.270 nan 0.000 0.499 123 V N 1.558 121.569 119.914 0.161 0.000 2.435 123 V HA 0.495 4.615 4.120 -0.000 0.000 0.290 123 V C 0.585 176.969 176.094 0.482 0.000 1.030 123 V CA -0.622 61.824 62.300 0.243 0.000 0.881 123 V CB 1.734 33.664 31.823 0.179 0.000 0.983 123 V HN 0.150 nan 8.190 nan 0.000 0.445 124 L N 3.005 124.463 121.223 0.392 0.000 2.322 124 L HA 0.525 4.865 4.340 -0.000 0.000 0.269 124 L C 0.847 177.737 176.870 0.033 0.000 1.012 124 L CA -0.669 54.385 54.840 0.357 0.000 0.815 124 L CB 1.930 44.115 42.059 0.209 0.000 1.295 124 L HN 0.758 nan 8.230 nan 0.000 0.438 125 H N 1.555 120.341 119.070 -0.475 0.000 2.361 125 H HA -0.001 4.555 4.556 -0.000 0.000 0.308 125 H C 1.252 176.418 175.328 -0.271 0.000 1.053 125 H CA 1.179 56.750 56.048 -0.795 0.000 1.377 125 H CB 0.412 29.473 29.762 -1.167 0.000 1.434 125 H HN 0.645 nan 8.280 nan 0.000 0.548 126 R N -0.268 120.282 120.500 0.083 0.000 3.977 126 R HA -0.212 4.128 4.340 -0.000 0.000 0.428 126 R C -0.911 175.431 176.300 0.070 0.000 1.079 126 R CA 1.757 57.889 56.100 0.054 0.000 1.269 126 R CB -2.521 27.789 30.300 0.016 0.000 1.856 126 R HN 0.457 nan 8.270 nan 0.000 0.551 127 D N 0.202 120.720 120.400 0.196 0.000 2.940 127 D HA 0.314 4.954 4.640 -0.000 0.000 0.366 127 D C -0.430 175.777 176.300 -0.155 0.000 1.446 127 D CA -0.435 53.623 54.000 0.097 0.000 0.780 127 D CB 0.354 41.253 40.800 0.164 0.000 1.206 127 D HN 0.311 nan 8.370 nan 0.000 0.454 128 L N 1.787 122.784 121.223 -0.377 0.000 2.453 128 L HA 0.279 4.619 4.340 -0.000 0.000 0.272 128 L C 0.442 177.080 176.870 -0.387 0.000 1.182 128 L CA 0.503 55.020 54.840 -0.538 0.000 0.858 128 L CB 0.438 42.251 42.059 -0.410 0.000 1.120 128 L HN 0.158 nan 8.230 nan 0.000 0.474 129 K N 2.090 122.215 120.400 -0.458 0.000 2.597 129 K HA 0.351 4.671 4.320 -0.000 0.000 0.282 129 K C -2.844 173.507 176.600 -0.415 0.000 0.975 129 K CA -1.582 54.315 56.287 -0.650 0.000 0.867 129 K CB 1.309 33.578 32.500 -0.385 0.000 1.465 129 K HN -0.033 nan 8.250 nan 0.000 0.417 130 P HA -0.223 nan 4.420 nan 0.000 0.217 130 P C 0.796 178.020 177.300 -0.127 0.000 1.151 130 P CA 1.571 64.566 63.100 -0.175 0.000 0.849 130 P CB 0.182 31.840 31.700 -0.070 0.000 0.787 131 Q N -0.685 119.041 119.800 -0.123 0.000 2.226 131 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 131 Q C 0.911 176.852 176.000 -0.098 0.000 0.975 131 Q CA 1.413 57.161 55.803 -0.092 0.000 0.866 131 Q CB -0.931 27.757 28.738 -0.083 0.000 0.915 131 Q HN 0.479 nan 8.270 nan 0.000 0.440 132 N N -0.783 117.847 118.700 -0.116 0.000 2.380 132 N HA 0.147 4.887 4.740 -0.000 0.000 0.255 132 N C -1.086 174.367 175.510 -0.096 0.000 1.158 132 N CA -0.065 52.932 53.050 -0.088 0.000 0.878 132 N CB 0.423 38.898 38.487 -0.021 0.000 1.138 132 N HN -0.041 nan 8.380 nan 0.000 0.509 133 L N 1.144 122.290 121.223 -0.127 0.000 2.316 133 L HA 0.507 4.847 4.340 -0.000 0.000 0.280 133 L C -0.658 176.111 176.870 -0.167 0.000 1.006 133 L CA -0.757 53.996 54.840 -0.145 0.000 0.836 133 L CB 1.119 43.080 42.059 -0.164 0.000 1.221 133 L HN 0.202 nan 8.230 nan 0.000 0.418 134 L N 5.076 126.195 121.223 -0.173 0.000 2.325 134 L HA 0.683 5.023 4.340 -0.000 0.000 0.278 134 L C -0.001 176.727 176.870 -0.237 0.000 1.023 134 L CA -0.696 54.028 54.840 -0.193 0.000 0.811 134 L CB 1.801 43.752 42.059 -0.181 0.000 1.249 134 L HN 0.507 nan 8.230 nan 0.000 0.431 135 I N -0.252 120.167 120.570 -0.253 0.000 2.740 135 I HA 0.674 4.844 4.170 -0.000 0.000 0.303 135 I C -0.887 175.123 176.117 -0.177 0.000 1.044 135 I CA -0.649 60.483 61.300 -0.279 0.000 1.064 135 I CB 2.125 39.870 38.000 -0.427 0.000 1.249 135 I HN 0.640 nan 8.210 nan 0.000 0.433 136 N N 0.921 119.546 118.700 -0.124 0.000 2.890 136 N HA 0.353 5.093 4.740 -0.000 0.000 0.317 136 N C 0.495 175.970 175.510 -0.059 0.000 1.355 136 N CA -0.172 52.840 53.050 -0.064 0.000 0.803 136 N CB 0.628 39.102 38.487 -0.022 0.000 1.465 136 N HN 0.731 nan 8.380 nan 0.000 0.591 137 T N -3.421 111.110 114.554 -0.039 0.000 3.072 137 T HA 0.031 4.381 4.350 -0.000 0.000 0.266 137 T C 0.505 175.196 174.700 -0.015 0.000 1.127 137 T CA 0.729 62.809 62.100 -0.034 0.000 1.107 137 T CB -0.267 68.581 68.868 -0.035 0.000 0.910 137 T HN 0.525 nan 8.240 nan 0.000 0.513 138 E N 1.061 121.257 120.200 -0.006 0.000 2.478 138 E HA 0.234 4.584 4.350 -0.000 0.000 0.194 138 E C 1.629 178.238 176.600 0.015 0.000 1.045 138 E CA 0.560 56.962 56.400 0.004 0.000 0.868 138 E CB 0.108 29.811 29.700 0.006 0.000 0.885 138 E HN 0.722 nan 8.360 nan 0.000 0.505 139 G N 1.126 109.943 108.800 0.029 0.000 2.163 139 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.213 139 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.213 139 G C 0.393 175.394 174.900 0.169 0.000 0.991 139 G CA 0.047 45.191 45.100 0.074 0.000 0.653 139 G HN 0.502 nan 8.290 nan 0.000 0.518 140 A N -0.420 122.457 122.820 0.095 0.000 2.279 140 A HA 0.899 5.219 4.320 -0.000 0.000 0.303 140 A C -0.109 177.452 177.584 -0.038 0.000 1.108 140 A CA -0.083 51.991 52.037 0.062 0.000 0.830 140 A CB 1.185 20.191 19.000 0.009 0.000 1.106 140 A HN 1.394 nan 8.150 nan 0.000 0.493 141 I N -0.022 120.487 120.570 -0.102 0.000 2.619 141 I HA 0.493 4.663 4.170 -0.000 0.000 0.292 141 I C -1.075 174.958 176.117 -0.140 0.000 1.100 141 I CA -0.512 60.622 61.300 -0.276 0.000 1.043 141 I CB 1.821 39.470 38.000 -0.585 0.000 1.239 141 I HN 0.694 nan 8.210 nan 0.000 0.420 142 K N 7.121 127.442 120.400 -0.133 0.000 2.426 142 K HA 0.542 4.862 4.320 -0.000 0.000 0.251 142 K C -1.559 175.018 176.600 -0.038 0.000 0.941 142 K CA -0.857 55.395 56.287 -0.059 0.000 0.808 142 K CB 2.640 35.117 32.500 -0.039 0.000 1.265 142 K HN 0.453 nan 8.250 nan 0.000 0.432 143 L N 2.238 123.486 121.223 0.041 0.000 2.281 143 L HA 0.357 4.697 4.340 -0.000 0.000 0.285 143 L C 0.125 177.094 176.870 0.164 0.000 1.074 143 L CA -0.290 54.635 54.840 0.142 0.000 0.817 143 L CB 1.157 43.423 42.059 0.346 0.000 1.168 143 L HN 0.683 nan 8.230 nan 0.000 0.434 144 A N 1.922 124.803 122.820 0.103 0.000 2.306 144 A HA 0.545 4.865 4.320 -0.000 0.000 0.330 144 A C 0.113 177.728 177.584 0.051 0.000 1.146 144 A CA -0.465 51.564 52.037 -0.014 0.000 0.827 144 A CB 0.539 19.461 19.000 -0.129 0.000 1.178 144 A HN 0.840 nan 8.150 nan 0.000 0.490 145 D N -0.964 119.350 120.400 -0.143 0.000 2.870 145 D HA -0.175 4.465 4.640 -0.000 0.000 0.228 145 D C -0.440 175.685 176.300 -0.292 0.000 1.147 145 D CA 1.205 55.130 54.000 -0.126 0.000 0.757 145 D CB -1.791 38.982 40.800 -0.045 0.000 1.091 145 D HN 0.478 nan 8.370 nan 0.000 0.429 146 F N 0.548 120.360 119.950 -0.229 0.000 2.529 146 F HA 0.346 4.873 4.527 -0.000 0.000 0.365 146 F C 1.935 177.633 175.800 -0.171 0.000 1.102 146 F CA 1.836 59.676 58.000 -0.267 0.000 1.271 146 F CB 0.796 39.799 39.000 0.005 0.000 1.120 146 F HN 0.195 nan 8.300 nan 0.000 0.579 147 G N 3.940 112.699 108.800 -0.068 0.000 2.212 147 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.266 147 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.266 147 G C 0.850 175.682 174.900 -0.114 0.000 0.978 147 G CA 0.511 45.617 45.100 0.009 0.000 0.632 147 G HN 0.596 nan 8.290 nan 0.000 0.537 148 L N 0.864 121.993 121.223 -0.157 0.000 2.156 148 L HA 0.379 4.719 4.340 -0.000 0.000 0.208 148 L C 3.159 179.885 176.870 -0.239 0.000 1.095 148 L CA 2.672 57.360 54.840 -0.253 0.000 0.770 148 L CB -0.896 41.124 42.059 -0.066 0.000 0.914 148 L HN 0.508 nan 8.230 nan 0.000 0.439 149 A N -0.587 122.215 122.820 -0.031 0.000 1.933 149 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 149 A C 2.513 180.107 177.584 0.017 0.000 1.175 149 A CA 1.776 53.874 52.037 0.102 0.000 0.628 149 A CB -0.567 18.505 19.000 0.120 0.000 0.814 149 A HN 0.407 nan 8.150 nan 0.000 0.444 150 R N -0.351 120.124 120.500 -0.042 0.000 2.096 150 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 150 R C 2.212 178.422 176.300 -0.150 0.000 1.127 150 R CA 1.449 57.524 56.100 -0.042 0.000 0.968 150 R CB -0.384 29.901 30.300 -0.024 0.000 0.861 150 R HN 0.423 nan 8.270 nan 0.000 0.440 151 A N 0.656 123.263 122.820 -0.354 0.000 1.854 151 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 151 A C 0.308 177.564 177.584 -0.547 0.000 1.192 151 A CA 0.757 52.427 52.037 -0.612 0.000 0.611 151 A CB -0.091 18.243 19.000 -1.111 0.000 0.832 151 A HN 0.282 nan 8.150 nan 0.000 0.442 152 F N 0.276 120.146 119.950 -0.133 0.000 2.359 152 F HA 0.529 5.056 4.527 -0.000 0.000 0.369 152 F C 1.010 176.864 175.800 0.089 0.000 1.084 152 F CA -1.536 56.412 58.000 -0.086 0.000 1.096 152 F CB 0.280 39.093 39.000 -0.313 0.000 1.335 152 F HN 0.112 nan 8.300 nan 0.000 0.457 153 G N 2.528 111.458 108.800 0.216 0.000 2.326 153 G HA2 0.087 4.047 3.960 -0.000 0.000 0.286 153 G HA3 0.087 4.047 3.960 -0.000 0.000 0.286 153 G C 0.336 175.368 174.900 0.221 0.000 0.927 153 G CA -0.224 44.990 45.100 0.190 0.000 1.553 153 G HN 0.703 nan 8.290 nan 0.000 0.415 154 V N 5.829 125.890 119.914 0.243 0.000 2.800 154 V HA 0.040 4.160 4.120 -0.000 0.000 0.299 154 V C -0.686 175.460 176.094 0.086 0.000 1.151 154 V CA -0.610 61.794 62.300 0.173 0.000 1.297 154 V CB 0.304 32.200 31.823 0.123 0.000 0.835 154 V HN 0.769 nan 8.190 nan 0.000 0.484 155 P HA 0.405 nan 4.420 nan 0.000 0.292 155 P C 0.328 177.615 177.300 -0.023 0.000 1.304 155 P CA -0.356 62.754 63.100 0.017 0.000 0.848 155 P CB 2.383 34.096 31.700 0.022 0.000 1.260 156 V N -0.303 119.598 119.914 -0.022 0.000 2.599 156 V HA 0.178 4.298 4.120 -0.000 0.000 0.237 156 V C 1.148 177.211 176.094 -0.052 0.000 1.081 156 V CA 0.506 62.782 62.300 -0.040 0.000 1.107 156 V CB -0.312 31.493 31.823 -0.030 0.000 0.808 156 V HN 0.544 nan 8.190 nan 0.000 0.486 157 R N 1.998 122.478 120.500 -0.034 0.000 2.220 157 R HA 0.273 4.613 4.340 -0.000 0.000 0.340 157 R C 0.331 176.600 176.300 -0.052 0.000 1.076 157 R CA 0.435 56.512 56.100 -0.038 0.000 0.920 157 R CB 0.550 30.847 30.300 -0.004 0.000 1.062 157 R HN 0.668 nan 8.270 nan 0.000 0.469 158 T N 1.971 116.460 114.554 -0.108 0.000 2.701 158 T HA -0.066 4.284 4.350 -0.000 0.000 0.303 158 T C 1.407 175.987 174.700 -0.200 0.000 1.030 158 T CA 0.072 62.103 62.100 -0.114 0.000 1.010 158 T CB 0.262 69.017 68.868 -0.187 0.000 1.007 158 T HN 0.645 nan 8.240 nan 0.000 0.532 159 Y N -0.548 119.638 120.300 -0.191 0.000 2.315 159 Y HA 0.063 4.613 4.550 -0.000 0.000 0.288 159 Y C 2.088 177.694 175.900 -0.491 0.000 1.154 159 Y CA 1.188 59.139 58.100 -0.247 0.000 1.229 159 Y CB -1.953 36.403 38.460 -0.173 0.000 0.980 159 Y HN 0.584 nan 8.280 nan 0.000 0.540 160 T N 0.689 114.388 114.554 -1.424 0.000 3.194 160 T HA 0.016 4.366 4.350 -0.000 0.000 0.251 160 T C -0.051 174.223 174.700 -0.709 0.000 1.132 160 T CA 0.689 62.143 62.100 -1.077 0.000 1.028 160 T CB -0.623 67.689 68.868 -0.926 0.000 0.976 160 T HN 0.671 nan 8.240 nan 0.000 0.535 161 H N -0.462 118.452 119.070 -0.260 0.000 3.415 161 H HA -0.125 4.431 4.556 -0.000 0.000 0.213 161 H C -0.025 175.217 175.328 -0.143 0.000 1.091 161 H CA 0.793 56.752 56.048 -0.149 0.000 1.182 161 H CB -2.072 27.625 29.762 -0.107 0.000 1.160 161 H HN 0.555 nan 8.280 nan 0.000 0.319 162 E N 1.197 121.308 120.200 -0.148 0.000 2.373 162 E HA 0.386 4.736 4.350 -0.000 0.000 0.267 162 E C 0.276 176.813 176.600 -0.105 0.000 1.032 162 E CA -0.311 56.012 56.400 -0.128 0.000 0.889 162 E CB 1.540 31.131 29.700 -0.183 0.000 0.984 162 E HN -0.010 nan 8.360 nan 0.000 0.425 163 V N 3.927 123.787 119.914 -0.090 0.000 2.385 163 V HA 0.032 4.152 4.120 -0.000 0.000 0.269 163 V C 0.061 176.084 176.094 -0.118 0.000 1.043 163 V CA -0.499 61.750 62.300 -0.085 0.000 0.906 163 V CB 1.261 33.046 31.823 -0.063 0.000 0.995 163 V HN 0.452 nan 8.190 nan 0.000 0.467 164 V N 5.088 124.935 119.914 -0.111 0.000 2.599 164 V HA 0.005 4.125 4.120 -0.000 0.000 0.300 164 V C 1.055 177.056 176.094 -0.155 0.000 1.034 164 V CA 0.513 62.737 62.300 -0.127 0.000 1.115 164 V CB 1.389 33.154 31.823 -0.098 0.000 0.934 164 V HN 1.001 nan 8.190 nan 0.000 0.485 165 T N 5.953 120.371 114.554 -0.226 0.000 2.916 165 T HA 0.225 4.575 4.350 -0.000 0.000 0.303 165 T C 0.799 175.388 174.700 -0.184 0.000 1.025 165 T CA -0.030 61.848 62.100 -0.371 0.000 1.142 165 T CB 0.098 68.607 68.868 -0.598 0.000 0.947 165 T HN 0.523 nan 8.240 nan 0.000 0.544 166 L N 3.871 125.017 121.223 -0.129 0.000 2.693 166 L HA 0.222 4.562 4.340 -0.000 0.000 0.235 166 L C 1.498 178.460 176.870 0.152 0.000 1.127 166 L CA -0.416 54.444 54.840 0.034 0.000 0.914 166 L CB -0.020 42.072 42.059 0.055 0.000 1.193 166 L HN 0.665 nan 8.230 nan 0.000 0.502 167 W N -0.103 121.086 121.300 -0.185 0.000 2.387 167 W HA -0.157 4.503 4.660 -0.000 0.000 0.272 167 W C 1.476 177.726 176.519 -0.448 0.000 1.224 167 W CA 0.507 57.620 57.345 -0.388 0.000 1.210 167 W CB -1.007 28.035 29.460 -0.698 0.000 1.125 167 W HN 0.247 nan 8.180 nan 0.000 0.572 168 Y N -0.869 119.645 120.300 0.355 0.000 2.467 168 Y HA 0.278 4.828 4.550 -0.000 0.000 0.250 168 Y C 1.189 177.280 175.900 0.318 0.000 1.155 168 Y CA -0.994 57.300 58.100 0.324 0.000 1.249 168 Y CB -0.532 38.039 38.460 0.186 0.000 1.146 168 Y HN -0.344 nan 8.280 nan 0.000 0.524 169 R N 1.971 122.633 120.500 0.270 0.000 2.442 169 R HA 0.466 4.806 4.340 -0.000 0.000 0.291 169 R C 0.204 176.462 176.300 -0.071 0.000 1.069 169 R CA 0.027 56.185 56.100 0.097 0.000 1.022 169 R CB 0.291 30.603 30.300 0.020 0.000 0.976 169 R HN 0.238 nan 8.270 nan 0.000 0.443 170 A N 6.702 129.374 122.820 -0.247 0.000 2.407 170 A HA 0.235 4.555 4.320 -0.000 0.000 0.248 170 A C -1.528 175.718 177.584 -0.564 0.000 1.082 170 A CA -1.251 50.321 52.037 -0.775 0.000 0.785 170 A CB 0.156 18.936 19.000 -0.367 0.000 1.020 170 A HN 0.783 nan 8.150 nan 0.000 0.489 171 P HA -0.216 nan 4.420 nan 0.000 0.219 171 P C 0.978 178.380 177.300 0.170 0.000 1.146 171 P CA 1.581 64.583 63.100 -0.164 0.000 0.808 171 P CB 0.079 31.782 31.700 0.004 0.000 0.779 172 E N 0.461 120.789 120.200 0.214 0.000 2.204 172 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 172 E C 2.139 178.853 176.600 0.190 0.000 0.989 172 E CA 0.874 57.490 56.400 0.360 0.000 0.824 172 E CB -1.074 28.854 29.700 0.379 0.000 0.756 172 E HN 0.313 nan 8.360 nan 0.000 0.477 173 I N 0.398 121.004 120.570 0.060 0.000 2.233 173 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 173 I C 2.246 178.377 176.117 0.023 0.000 1.093 173 I CA 0.467 61.772 61.300 0.009 0.000 1.380 173 I CB -0.173 37.728 38.000 -0.166 0.000 1.067 173 I HN 0.054 nan 8.210 nan 0.000 0.413 174 L N 0.339 121.561 121.223 -0.002 0.000 2.131 174 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 174 L C 2.060 178.963 176.870 0.056 0.000 1.092 174 L CA 1.734 56.573 54.840 -0.003 0.000 0.759 174 L CB -0.736 41.290 42.059 -0.055 0.000 0.903 174 L HN 0.236 nan 8.230 nan 0.000 0.435 175 L N -1.190 120.101 121.223 0.113 0.000 2.612 175 L HA 0.216 4.556 4.340 -0.000 0.000 0.230 175 L C 1.330 178.266 176.870 0.111 0.000 1.140 175 L CA 0.532 55.461 54.840 0.149 0.000 0.896 175 L CB -0.414 41.747 42.059 0.170 0.000 1.065 175 L HN 0.472 nan 8.230 nan 0.000 0.447 176 G N -0.768 108.087 108.800 0.092 0.000 2.157 176 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.239 176 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.239 176 G C 0.289 175.228 174.900 0.065 0.000 0.982 176 G CA -0.048 45.094 45.100 0.070 0.000 0.650 176 G HN 0.332 nan 8.290 nan 0.000 0.527 177 C N 2.207 121.574 119.300 0.111 0.000 2.627 177 C HA 0.545 5.005 4.460 -0.000 0.000 0.404 177 C C 1.987 177.027 174.990 0.084 0.000 1.340 177 C CA 0.442 59.524 59.018 0.106 0.000 1.758 177 C CB 0.072 27.932 27.740 0.200 0.000 2.501 177 C HN 0.563 nan 8.230 nan 0.000 0.588 178 K N 4.015 124.297 120.400 -0.197 0.000 2.361 178 K HA 0.014 4.333 4.320 -0.000 0.000 0.194 178 K C -0.281 175.800 176.600 -0.864 0.000 1.032 178 K CA 0.719 56.724 56.287 -0.469 0.000 1.048 178 K CB 0.025 32.188 32.500 -0.562 0.000 0.842 178 K HN 0.831 nan 8.250 nan 0.000 0.526 179 Y N 2.357 122.529 120.300 -0.213 0.000 2.793 179 Y HA 0.213 4.763 4.550 -0.000 0.000 0.374 179 Y C -0.486 175.320 175.900 -0.158 0.000 1.135 179 Y CA -1.713 56.240 58.100 -0.246 0.000 1.451 179 Y CB -0.088 38.312 38.460 -0.099 0.000 1.541 179 Y HN -0.027 nan 8.280 nan 0.000 0.546 180 Y N -0.780 119.590 120.300 0.116 0.000 2.326 180 Y HA 0.499 5.049 4.550 -0.000 0.000 0.333 180 Y C 0.701 176.652 175.900 0.085 0.000 1.240 180 Y CA -1.375 56.783 58.100 0.097 0.000 1.365 180 Y CB 0.380 38.880 38.460 0.067 0.000 1.289 180 Y HN 0.263 nan 8.280 nan 0.000 0.548 181 S N -0.669 115.173 115.700 0.237 0.000 2.748 181 S HA 0.271 4.741 4.470 -0.000 0.000 0.299 181 S C 1.089 175.731 174.600 0.070 0.000 1.119 181 S CA -0.187 58.085 58.200 0.121 0.000 0.997 181 S CB 0.758 64.004 63.200 0.077 0.000 1.223 181 S HN 0.885 nan 8.310 nan 0.000 0.541 182 T N -1.923 112.582 114.554 -0.081 0.000 2.946 182 T HA -0.035 4.315 4.350 -0.000 0.000 0.271 182 T C 1.845 176.485 174.700 -0.099 0.000 1.104 182 T CA 1.106 62.997 62.100 -0.348 0.000 1.114 182 T CB -1.020 67.391 68.868 -0.762 0.000 0.867 182 T HN 0.910 nan 8.240 nan 0.000 0.513 183 A N 1.857 124.693 122.820 0.027 0.000 2.019 183 A HA 0.095 4.415 4.320 -0.000 0.000 0.219 183 A C 2.685 180.374 177.584 0.176 0.000 1.164 183 A CA 1.495 53.601 52.037 0.114 0.000 0.644 183 A CB -1.047 18.016 19.000 0.104 0.000 0.805 183 A HN 0.779 nan 8.150 nan 0.000 0.449 184 V N -1.644 118.361 119.914 0.152 0.000 2.343 184 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 184 V C 1.720 177.941 176.094 0.212 0.000 1.051 184 V CA 2.442 64.834 62.300 0.153 0.000 1.036 184 V CB -0.933 30.921 31.823 0.052 0.000 0.654 184 V HN 0.406 nan 8.190 nan 0.000 0.451 185 D N 0.518 121.048 120.400 0.216 0.000 2.178 185 D HA -0.053 4.587 4.640 -0.000 0.000 0.202 185 D C 1.979 178.415 176.300 0.227 0.000 0.974 185 D CA 1.496 55.631 54.000 0.226 0.000 0.841 185 D CB -0.177 40.833 40.800 0.350 0.000 0.953 185 D HN 0.519 nan 8.370 nan 0.000 0.478 186 I N 0.402 121.128 120.570 0.260 0.000 2.353 186 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 186 I C 2.219 178.450 176.117 0.191 0.000 1.119 186 I CA 0.538 61.960 61.300 0.204 0.000 1.417 186 I CB -0.405 37.711 38.000 0.194 0.000 1.078 186 I HN 0.192 nan 8.210 nan 0.000 0.421 187 W N 1.363 122.719 121.300 0.094 0.000 2.355 187 W HA -0.230 4.430 4.660 -0.000 0.000 0.309 187 W C 2.464 179.063 176.519 0.134 0.000 1.206 187 W CA 1.893 59.295 57.345 0.096 0.000 1.284 187 W CB -0.573 28.935 29.460 0.080 0.000 1.145 187 W HN 0.103 nan 8.180 nan 0.000 0.502 188 S N 1.376 117.303 115.700 0.378 0.000 2.359 188 S HA -0.253 4.217 4.470 -0.000 0.000 0.224 188 S C 1.732 176.415 174.600 0.139 0.000 1.035 188 S CA 1.689 60.069 58.200 0.301 0.000 1.018 188 S CB -0.998 62.319 63.200 0.194 0.000 0.876 188 S HN 0.240 nan 8.310 nan 0.000 0.448 189 L N 2.092 123.367 121.223 0.085 0.000 2.083 189 L HA 0.018 4.358 4.340 -0.000 0.000 0.209 189 L C 2.280 179.201 176.870 0.085 0.000 1.083 189 L CA 1.869 56.744 54.840 0.058 0.000 0.752 189 L CB -1.378 40.710 42.059 0.049 0.000 0.899 189 L HN 0.322 nan 8.230 nan 0.000 0.433 190 G N -1.443 107.370 108.800 0.022 0.000 2.418 190 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 190 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 190 G C 1.606 176.475 174.900 -0.052 0.000 1.158 190 G CA 1.032 46.123 45.100 -0.016 0.000 0.771 190 G HN 0.527 nan 8.290 nan 0.000 0.545 191 C N 0.291 119.541 119.300 -0.083 0.000 2.446 191 C HA 0.083 4.543 4.460 -0.000 0.000 0.277 191 C C 2.827 177.891 174.990 0.122 0.000 1.275 191 C CA 0.400 59.410 59.018 -0.013 0.000 1.727 191 C CB -0.943 26.913 27.740 0.193 0.000 2.010 191 C HN 0.470 nan 8.230 nan 0.000 0.486 192 I N 0.049 120.725 120.570 0.177 0.000 2.315 192 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 192 I C 2.370 178.605 176.117 0.196 0.000 1.117 192 I CA 1.549 62.940 61.300 0.152 0.000 1.404 192 I CB -0.527 37.486 38.000 0.021 0.000 1.071 192 I HN 0.383 nan 8.210 nan 0.000 0.419 193 F N 1.831 121.782 119.950 0.003 0.000 2.075 193 F HA -0.308 4.219 4.527 -0.000 0.000 0.297 193 F C 2.622 178.406 175.800 -0.027 0.000 1.113 193 F CA 1.345 59.346 58.000 0.001 0.000 1.218 193 F CB -0.005 38.973 39.000 -0.037 0.000 0.984 193 F HN 0.041 nan 8.300 nan 0.000 0.472 194 A N 0.055 122.761 122.820 -0.190 0.000 1.908 194 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 194 A C 2.068 179.553 177.584 -0.166 0.000 1.181 194 A CA 1.969 53.811 52.037 -0.325 0.000 0.627 194 A CB -1.047 17.739 19.000 -0.358 0.000 0.818 194 A HN 0.642 nan 8.150 nan 0.000 0.445 195 E N -0.678 119.489 120.200 -0.055 0.000 2.110 195 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 195 E C 2.055 178.680 176.600 0.042 0.000 0.988 195 E CA 1.291 57.692 56.400 0.001 0.000 0.804 195 E CB -0.193 29.568 29.700 0.101 0.000 0.745 195 E HN 0.667 nan 8.360 nan 0.000 0.458 196 M N -0.055 119.606 119.600 0.101 0.000 2.159 196 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 196 M C 2.273 178.633 176.300 0.100 0.000 1.063 196 M CA 0.995 56.381 55.300 0.143 0.000 1.110 196 M CB 0.007 32.752 32.600 0.242 0.000 1.374 196 M HN 0.098 nan 8.290 nan 0.000 0.411 197 V N 0.094 120.040 119.914 0.053 0.000 2.323 197 V HA -0.202 3.918 4.120 -0.000 0.000 0.244 197 V C 2.574 178.649 176.094 -0.033 0.000 1.041 197 V CA 2.320 64.622 62.300 0.004 0.000 1.025 197 V CB -1.112 30.649 31.823 -0.104 0.000 0.656 197 V HN 0.615 nan 8.190 nan 0.000 0.451 198 T N -2.835 111.675 114.554 -0.072 0.000 3.067 198 T HA 0.006 4.356 4.350 -0.000 0.000 0.257 198 T C 1.052 175.718 174.700 -0.056 0.000 1.105 198 T CA 0.311 62.363 62.100 -0.080 0.000 1.104 198 T CB -0.143 68.649 68.868 -0.128 0.000 0.925 198 T HN 0.493 nan 8.240 nan 0.000 0.498 199 R N -0.066 120.416 120.500 -0.031 0.000 3.656 199 R HA -0.103 4.237 4.340 -0.000 0.000 0.297 199 R C -0.078 176.205 176.300 -0.028 0.000 1.166 199 R CA 0.563 56.655 56.100 -0.014 0.000 0.799 199 R CB -2.018 28.273 30.300 -0.015 0.000 1.285 199 R HN 0.563 nan 8.270 nan 0.000 0.477 200 R N -0.143 120.325 120.500 -0.052 0.000 2.604 200 R HA 0.570 4.910 4.340 -0.000 0.000 0.270 200 R C -1.028 175.200 176.300 -0.120 0.000 1.052 200 R CA 0.039 56.088 56.100 -0.085 0.000 0.902 200 R CB 1.569 31.799 30.300 -0.116 0.000 1.233 200 R HN 0.180 nan 8.270 nan 0.000 0.455 201 A N 3.858 126.587 122.820 -0.152 0.000 2.498 201 A HA 0.101 4.421 4.320 -0.000 0.000 0.239 201 A C 0.999 178.366 177.584 -0.361 0.000 1.068 201 A CA -0.169 51.733 52.037 -0.224 0.000 0.766 201 A CB 0.274 19.002 19.000 -0.453 0.000 1.003 201 A HN 0.886 nan 8.150 nan 0.000 0.497 202 L N 0.977 121.948 121.223 -0.420 0.000 2.023 202 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 202 L C 0.125 176.510 176.870 -0.807 0.000 1.073 202 L CA 1.333 55.748 54.840 -0.707 0.000 0.745 202 L CB -0.102 41.391 42.059 -0.943 0.000 0.900 202 L HN 0.773 nan 8.230 nan 0.000 0.435 203 F N 0.387 120.146 119.950 -0.317 0.000 2.660 203 F HA 0.287 4.814 4.527 -0.000 0.000 0.352 203 F C -2.048 173.383 175.800 -0.615 0.000 1.257 203 F CA -1.693 56.106 58.000 -0.335 0.000 1.200 203 F CB 0.778 39.693 39.000 -0.142 0.000 1.473 203 F HN -0.032 nan 8.300 nan 0.000 0.561 204 P HA 0.105 nan 4.420 nan 0.000 0.225 204 P C 0.506 177.374 177.300 -0.721 0.000 1.813 204 P CA 0.297 62.399 63.100 -1.663 0.000 1.013 204 P CB 0.287 31.109 31.700 -1.463 0.000 1.961 205 G N 1.877 110.495 108.800 -0.304 0.000 2.569 205 G HA2 0.196 4.156 3.960 -0.000 0.000 0.249 205 G HA3 0.196 4.156 3.960 -0.000 0.000 0.249 205 G C 0.261 175.276 174.900 0.192 0.000 1.216 205 G CA -0.463 44.625 45.100 -0.021 0.000 0.845 205 G HN 0.320 nan 8.290 nan 0.000 0.568 206 D N -2.354 118.100 120.400 0.091 0.000 2.479 206 D HA 0.248 4.888 4.640 -0.000 0.000 0.218 206 D C 0.550 176.870 176.300 0.034 0.000 1.177 206 D CA 0.196 54.261 54.000 0.108 0.000 0.830 206 D CB 0.506 41.359 40.800 0.088 0.000 1.014 206 D HN 0.497 nan 8.370 nan 0.000 0.503 207 S N -1.663 114.034 115.700 -0.005 0.000 2.587 207 S HA 0.270 4.740 4.470 -0.000 0.000 0.269 207 S C 0.363 174.914 174.600 -0.081 0.000 1.154 207 S CA -0.922 57.250 58.200 -0.045 0.000 0.824 207 S CB 1.432 64.590 63.200 -0.069 0.000 1.118 207 S HN -0.098 nan 8.310 nan 0.000 0.462 208 E N -0.092 120.052 120.200 -0.094 0.000 2.077 208 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 208 E C 1.525 177.992 176.600 -0.221 0.000 0.989 208 E CA 1.373 57.701 56.400 -0.120 0.000 0.800 208 E CB -0.233 29.414 29.700 -0.088 0.000 0.746 208 E HN 0.563 nan 8.360 nan 0.000 0.452 209 I N 1.525 121.926 120.570 -0.281 0.000 2.353 209 I HA -0.195 3.974 4.170 -0.000 0.000 0.248 209 I C 1.858 177.605 176.117 -0.617 0.000 1.119 209 I CA 1.371 62.352 61.300 -0.533 0.000 1.417 209 I CB -0.054 37.629 38.000 -0.528 0.000 1.078 209 I HN -0.042 nan 8.210 nan 0.000 0.421 210 D N -0.652 119.542 120.400 -0.344 0.000 2.178 210 D HA -0.259 4.381 4.640 -0.000 0.000 0.202 210 D C 2.116 178.290 176.300 -0.211 0.000 0.974 210 D CA 1.082 54.943 54.000 -0.233 0.000 0.841 210 D CB -0.009 40.719 40.800 -0.119 0.000 0.953 210 D HN 0.317 nan 8.370 nan 0.000 0.478 211 Q N -0.257 119.425 119.800 -0.196 0.000 2.020 211 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 211 Q C 1.991 177.820 176.000 -0.284 0.000 0.982 211 Q CA 1.117 56.823 55.803 -0.161 0.000 0.838 211 Q CB -0.738 27.949 28.738 -0.085 0.000 0.899 211 Q HN 0.343 nan 8.270 nan 0.000 0.423 212 L N -0.245 120.749 121.223 -0.380 0.000 2.012 212 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 212 L C 2.146 178.574 176.870 -0.737 0.000 1.073 212 L CA 1.788 56.269 54.840 -0.597 0.000 0.748 212 L CB -0.752 40.924 42.059 -0.639 0.000 0.891 212 L HN 0.392 nan 8.230 nan 0.000 0.431 213 F N -1.114 118.428 119.950 -0.680 0.000 2.293 213 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 213 F C 2.449 177.922 175.800 -0.546 0.000 1.086 213 F CA 0.129 57.811 58.000 -0.530 0.000 1.375 213 F CB -0.138 38.753 39.000 -0.181 0.000 1.045 213 F HN 0.091 nan 8.300 nan 0.000 0.516 214 R N 0.431 120.780 120.500 -0.251 0.000 2.115 214 R HA -0.081 4.259 4.340 -0.000 0.000 0.226 214 R C 2.074 178.189 176.300 -0.309 0.000 1.100 214 R CA 1.002 56.962 56.100 -0.234 0.000 0.980 214 R CB -0.256 29.972 30.300 -0.120 0.000 0.875 214 R HN 0.323 nan 8.270 nan 0.000 0.445 215 I N 0.060 120.317 120.570 -0.522 0.000 2.202 215 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 215 I C 1.975 178.115 176.117 0.038 0.000 1.091 215 I CA 1.522 62.426 61.300 -0.660 0.000 1.368 215 I CB -0.278 37.468 38.000 -0.422 0.000 1.058 215 I HN 0.120 nan 8.210 nan 0.000 0.410 216 F N 0.826 120.745 119.950 -0.052 0.000 2.095 216 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 216 F C 2.801 178.566 175.800 -0.058 0.000 1.104 216 F CA 0.751 58.810 58.000 0.097 0.000 1.232 216 F CB -0.442 38.709 39.000 0.252 0.000 0.987 216 F HN -0.026 nan 8.300 nan 0.000 0.475 217 R N -0.136 120.170 120.500 -0.323 0.000 2.127 217 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 217 R C 1.953 178.156 176.300 -0.161 0.000 1.134 217 R CA 1.850 57.604 56.100 -0.577 0.000 0.975 217 R CB -0.605 29.219 30.300 -0.794 0.000 0.865 217 R HN 0.262 nan 8.270 nan 0.000 0.447 218 T N 0.255 114.792 114.554 -0.028 0.000 2.925 218 T HA 0.043 4.393 4.350 -0.000 0.000 0.245 218 T C 1.273 176.019 174.700 0.077 0.000 1.025 218 T CA 0.481 62.601 62.100 0.034 0.000 1.149 218 T CB 0.093 69.067 68.868 0.176 0.000 0.866 218 T HN -0.022 nan 8.240 nan 0.000 0.437 219 L N 0.727 122.059 121.223 0.181 0.000 2.567 219 L HA 0.437 4.777 4.340 -0.000 0.000 0.225 219 L C 1.262 178.362 176.870 0.383 0.000 1.119 219 L CA 0.439 55.433 54.840 0.258 0.000 0.871 219 L CB -1.174 41.014 42.059 0.215 0.000 1.036 219 L HN 0.520 nan 8.230 nan 0.000 0.459 220 G N -0.696 108.301 108.800 0.328 0.000 2.719 220 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 220 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 220 G C -0.156 174.846 174.900 0.170 0.000 1.201 220 G CA -0.593 44.669 45.100 0.270 0.000 0.768 220 G HN -0.032 nan 8.290 nan 0.000 0.629 221 T N 4.766 119.330 114.554 0.017 0.000 2.799 221 T HA 0.471 4.821 4.350 -0.000 0.000 0.296 221 T C -1.228 173.220 174.700 -0.421 0.000 0.947 221 T CA 0.197 62.046 62.100 -0.419 0.000 1.141 221 T CB 1.110 69.818 68.868 -0.266 0.000 0.891 221 T HN 0.657 nan 8.240 nan 0.000 0.533 222 P HA 0.225 nan 4.420 nan 0.000 0.271 222 P C -0.925 176.230 177.300 -0.242 0.000 1.218 222 P CA -0.299 62.474 63.100 -0.545 0.000 0.780 222 P CB 0.790 32.056 31.700 -0.722 0.000 0.901 223 D N 0.465 120.792 120.400 -0.123 0.000 2.714 223 D HA 0.151 4.791 4.640 -0.000 0.000 0.278 223 D C 0.754 177.015 176.300 -0.065 0.000 1.102 223 D CA -0.634 53.309 54.000 -0.095 0.000 1.108 223 D CB 0.315 41.084 40.800 -0.053 0.000 1.444 223 D HN 0.138 nan 8.370 nan 0.000 0.568 224 E N -0.448 119.702 120.200 -0.083 0.000 2.333 224 E HA -0.038 4.312 4.350 -0.000 0.000 0.198 224 E C 1.894 178.501 176.600 0.010 0.000 1.007 224 E CA 0.507 56.874 56.400 -0.056 0.000 0.845 224 E CB -0.011 29.642 29.700 -0.078 0.000 0.766 224 E HN 0.327 nan 8.360 nan 0.000 0.507 225 V N 1.031 120.957 119.914 0.020 0.000 2.283 225 V HA -0.182 3.938 4.120 -0.000 0.000 0.243 225 V C 2.586 178.726 176.094 0.076 0.000 1.039 225 V CA 1.707 64.031 62.300 0.040 0.000 1.016 225 V CB -0.537 31.306 31.823 0.034 0.000 0.650 225 V HN 0.229 nan 8.190 nan 0.000 0.449 226 V N -4.420 115.557 119.914 0.106 0.000 2.788 226 V HA 0.037 4.157 4.120 -0.000 0.000 0.251 226 V C 0.780 177.022 176.094 0.246 0.000 1.068 226 V CA 0.578 62.975 62.300 0.161 0.000 1.090 226 V CB -0.059 31.888 31.823 0.207 0.000 0.710 226 V HN 0.580 nan 8.190 nan 0.000 0.467 227 W N 2.320 123.623 121.300 0.005 0.000 2.481 227 W HA 0.620 5.280 4.660 -0.000 0.000 0.285 227 W C -3.419 173.081 176.519 -0.032 0.000 1.017 227 W CA -3.392 53.960 57.345 0.013 0.000 1.499 227 W CB 1.053 30.518 29.460 0.008 0.000 1.381 227 W HN 0.097 nan 8.180 nan 0.000 0.390 228 P HA 0.277 nan 4.420 nan 0.000 0.267 228 P C 0.783 178.113 177.300 0.049 0.000 1.209 228 P CA 1.940 65.101 63.100 0.103 0.000 0.763 228 P CB 0.916 32.676 31.700 0.101 0.000 0.816 229 G N 2.054 110.792 108.800 -0.105 0.000 2.176 229 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.232 229 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.232 229 G C 0.988 175.653 174.900 -0.392 0.000 0.986 229 G CA 0.124 45.122 45.100 -0.169 0.000 0.643 229 G HN 0.491 nan 8.290 nan 0.000 0.522 230 V N 1.835 121.366 119.914 -0.639 0.000 2.392 230 V HA -0.106 4.014 4.120 -0.000 0.000 0.249 230 V C 2.979 178.524 176.094 -0.915 0.000 1.059 230 V CA 3.894 65.603 62.300 -0.984 0.000 1.051 230 V CB -0.477 30.711 31.823 -1.058 0.000 0.658 230 V HN 1.135 nan 8.190 nan 0.000 0.455 231 T N -3.488 110.515 114.554 -0.917 0.000 3.113 231 T HA -0.009 4.341 4.350 -0.000 0.000 0.263 231 T C 1.517 175.926 174.700 -0.484 0.000 1.143 231 T CA 1.263 62.675 62.100 -1.147 0.000 1.090 231 T CB -0.113 68.312 68.868 -0.738 0.000 0.922 231 T HN 0.451 nan 8.240 nan 0.000 0.521 232 S N 0.630 116.129 115.700 -0.336 0.000 2.540 232 S HA 0.395 4.865 4.470 -0.000 0.000 0.218 232 S C 0.688 175.227 174.600 -0.103 0.000 0.977 232 S CA -0.423 57.682 58.200 -0.158 0.000 0.918 232 S CB -0.126 63.000 63.200 -0.123 0.000 0.806 232 S HN 0.428 nan 8.310 nan 0.000 0.496 233 M N 2.129 121.646 119.600 -0.139 0.000 2.249 233 M HA 0.118 4.598 4.480 -0.000 0.000 0.340 233 M C -1.605 174.715 176.300 0.034 0.000 1.166 233 M CA -1.574 53.695 55.300 -0.052 0.000 1.115 233 M CB -0.490 32.062 32.600 -0.081 0.000 1.606 233 M HN -0.123 nan 8.290 nan 0.000 0.448 234 P HA -0.185 nan 4.420 nan 0.000 0.214 234 P C 0.275 177.606 177.300 0.053 0.000 1.169 234 P CA 1.568 64.690 63.100 0.037 0.000 0.908 234 P CB 0.165 31.883 31.700 0.029 0.000 0.791 235 D N -3.058 117.393 120.400 0.085 0.000 2.336 235 D HA 0.017 4.657 4.640 -0.000 0.000 0.228 235 D C 0.252 176.631 176.300 0.132 0.000 1.120 235 D CA -0.134 53.923 54.000 0.095 0.000 0.839 235 D CB -0.665 40.200 40.800 0.109 0.000 0.932 235 D HN 0.248 nan 8.370 nan 0.000 0.509 236 Y N 2.007 122.310 120.300 0.004 0.000 2.411 236 Y HA 0.179 4.729 4.550 -0.000 0.000 0.333 236 Y C -0.023 175.661 175.900 -0.360 0.000 1.186 236 Y CA -0.014 58.048 58.100 -0.063 0.000 1.381 236 Y CB 0.568 38.980 38.460 -0.080 0.000 1.273 236 Y HN -0.368 nan 8.280 nan 0.000 0.546 237 K N 7.154 126.516 120.400 -1.730 0.000 2.443 237 K HA 0.281 4.601 4.320 -0.000 0.000 0.252 237 K C -2.368 173.449 176.600 -1.306 0.000 0.933 237 K CA -2.124 53.415 56.287 -1.246 0.000 0.792 237 K CB 1.636 33.467 32.500 -1.114 0.000 1.185 237 K HN 0.372 nan 8.250 nan 0.000 0.425 238 P HA -0.124 nan 4.420 nan 0.000 0.225 238 P C 0.824 177.964 177.300 -0.265 0.000 1.148 238 P CA 1.029 63.970 63.100 -0.265 0.000 0.779 238 P CB 0.326 31.964 31.700 -0.103 0.000 0.780 239 S N -2.438 113.073 115.700 -0.314 0.000 2.603 239 S HA 0.043 4.513 4.470 -0.000 0.000 0.220 239 S C 0.541 175.093 174.600 -0.079 0.000 0.967 239 S CA -0.271 57.826 58.200 -0.172 0.000 0.920 239 S CB -1.070 62.061 63.200 -0.115 0.000 0.773 239 S HN -0.158 nan 8.310 nan 0.000 0.529 240 F N 3.491 123.332 119.950 -0.182 0.000 2.563 240 F HA 0.405 4.932 4.527 -0.000 0.000 0.363 240 F C -1.968 173.619 175.800 -0.355 0.000 1.123 240 F CA -2.742 55.145 58.000 -0.189 0.000 1.307 240 F CB -0.640 38.302 39.000 -0.097 0.000 1.115 240 F HN 0.053 nan 8.300 nan 0.000 0.592 241 P HA 0.064 nan 4.420 nan 0.000 0.271 241 P C -0.655 176.192 177.300 -0.755 0.000 1.218 241 P CA -0.423 62.206 63.100 -0.785 0.000 0.780 241 P CB 0.537 31.358 31.700 -1.465 0.000 0.901 242 K N 3.964 124.027 120.400 -0.561 0.000 2.281 242 K HA 0.181 4.501 4.320 -0.000 0.000 0.272 242 K C -1.135 175.283 176.600 -0.303 0.000 1.048 242 K CA -0.383 55.711 56.287 -0.322 0.000 0.898 242 K CB 0.436 32.833 32.500 -0.172 0.000 1.128 242 K HN 0.455 nan 8.250 nan 0.000 0.460 243 W N 1.929 123.200 121.300 -0.048 0.000 2.578 243 W HA 0.464 5.124 4.660 -0.000 0.000 0.346 243 W C 0.045 176.568 176.519 0.007 0.000 1.075 243 W CA -0.980 56.358 57.345 -0.012 0.000 1.233 243 W CB 1.720 31.189 29.460 0.014 0.000 1.358 243 W HN 0.581 nan 8.180 nan 0.000 0.574 244 A N 2.467 125.452 122.820 0.275 0.000 2.302 244 A HA 0.526 4.846 4.320 -0.000 0.000 0.285 244 A C 0.070 177.757 177.584 0.171 0.000 1.105 244 A CA -0.641 51.500 52.037 0.174 0.000 0.816 244 A CB 0.569 19.645 19.000 0.126 0.000 1.067 244 A HN 0.663 nan 8.150 nan 0.000 0.489 245 R N 1.067 121.659 120.500 0.153 0.000 2.438 245 R HA 0.225 4.565 4.340 -0.000 0.000 0.287 245 R C -0.202 176.161 176.300 0.104 0.000 1.077 245 R CA -0.028 56.163 56.100 0.152 0.000 1.034 245 R CB 0.371 30.782 30.300 0.185 0.000 0.993 245 R HN 0.870 nan 8.270 nan 0.000 0.459 246 Q N 1.372 121.210 119.800 0.062 0.000 2.199 246 Q HA 0.077 4.417 4.340 -0.000 0.000 0.232 246 Q C -0.833 175.188 176.000 0.035 0.000 0.969 246 Q CA -0.640 55.175 55.803 0.019 0.000 0.925 246 Q CB 1.030 29.742 28.738 -0.044 0.000 1.198 246 Q HN 0.535 nan 8.270 nan 0.000 0.494 247 D N -0.014 120.405 120.400 0.030 0.000 2.308 247 D HA 0.037 4.677 4.640 -0.000 0.000 0.251 247 D C -0.044 176.290 176.300 0.057 0.000 1.127 247 D CA -0.005 54.042 54.000 0.078 0.000 0.876 247 D CB 0.545 41.378 40.800 0.054 0.000 1.176 247 D HN 0.364 nan 8.370 nan 0.000 0.446 248 F N 1.666 121.587 119.950 -0.048 0.000 2.333 248 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 248 F C 2.647 178.390 175.800 -0.095 0.000 1.083 248 F CA 1.297 59.244 58.000 -0.088 0.000 1.395 248 F CB -0.163 38.772 39.000 -0.108 0.000 1.056 248 F HN 0.458 nan 8.300 nan 0.000 0.529 249 S N -0.504 115.259 115.700 0.105 0.000 2.447 249 S HA -0.213 4.257 4.470 -0.000 0.000 0.233 249 S C 2.022 176.615 174.600 -0.013 0.000 1.006 249 S CA 1.103 59.323 58.200 0.033 0.000 0.957 249 S CB -0.424 62.792 63.200 0.026 0.000 0.773 249 S HN 0.490 nan 8.310 nan 0.000 0.507 250 K N 0.626 121.008 120.400 -0.030 0.000 2.242 250 K HA 0.139 4.459 4.320 -0.000 0.000 0.200 250 K C 1.742 178.275 176.600 -0.111 0.000 1.050 250 K CA 0.791 57.041 56.287 -0.061 0.000 0.981 250 K CB 0.025 32.495 32.500 -0.051 0.000 0.795 250 K HN 0.344 nan 8.250 nan 0.000 0.477 251 V N 1.217 121.032 119.914 -0.164 0.000 2.346 251 V HA -0.109 4.011 4.120 -0.000 0.000 0.244 251 V C 1.488 177.438 176.094 -0.239 0.000 1.037 251 V CA 1.353 63.496 62.300 -0.262 0.000 1.029 251 V CB 0.515 32.053 31.823 -0.475 0.000 0.663 251 V HN 0.308 nan 8.190 nan 0.000 0.454 252 V N -1.378 118.427 119.914 -0.181 0.000 2.699 252 V HA 0.454 4.574 4.120 -0.000 0.000 0.311 252 V C -2.422 173.599 176.094 -0.122 0.000 1.160 252 V CA -1.924 60.271 62.300 -0.176 0.000 1.313 252 V CB -0.041 31.647 31.823 -0.225 0.000 1.553 252 V HN 0.303 nan 8.190 nan 0.000 0.630 253 P HA 0.354 nan 4.420 nan 0.000 0.271 253 P C -2.454 174.809 177.300 -0.061 0.000 1.218 253 P CA -1.021 62.041 63.100 -0.063 0.000 0.780 253 P CB 1.106 32.774 31.700 -0.053 0.000 0.901 254 P HA 0.231 nan 4.420 nan 0.000 0.253 254 P C -0.174 177.120 177.300 -0.009 0.000 1.863 254 P CA -0.717 62.370 63.100 -0.022 0.000 1.145 254 P CB 0.038 31.732 31.700 -0.011 0.000 1.666 255 L N 2.420 123.624 121.223 -0.031 0.000 2.525 255 L HA 0.067 4.407 4.340 -0.000 0.000 0.278 255 L C 0.551 177.424 176.870 0.005 0.000 1.218 255 L CA 0.503 55.331 54.840 -0.020 0.000 0.878 255 L CB -0.197 41.787 42.059 -0.126 0.000 1.127 255 L HN 0.144 nan 8.230 nan 0.000 0.492 256 D N 1.819 122.256 120.400 0.061 0.000 2.414 256 D HA 0.047 4.687 4.640 -0.000 0.000 0.251 256 D C 0.850 177.174 176.300 0.041 0.000 1.252 256 D CA -0.261 53.775 54.000 0.061 0.000 0.999 256 D CB 0.372 41.229 40.800 0.095 0.000 1.093 256 D HN 0.582 nan 8.370 nan 0.000 0.515 257 E N -0.514 119.710 120.200 0.040 0.000 2.097 257 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 257 E C 1.213 177.839 176.600 0.044 0.000 1.000 257 E CA 1.716 58.132 56.400 0.025 0.000 0.804 257 E CB -0.246 29.471 29.700 0.028 0.000 0.740 257 E HN 0.465 nan 8.360 nan 0.000 0.454 258 D N -1.076 119.398 120.400 0.123 0.000 2.097 258 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 258 D C 1.879 178.217 176.300 0.063 0.000 0.989 258 D CA 1.478 55.619 54.000 0.234 0.000 0.827 258 D CB -0.662 40.363 40.800 0.375 0.000 0.966 258 D HN 0.377 nan 8.370 nan 0.000 0.456 259 G N 0.680 109.418 108.800 -0.104 0.000 2.418 259 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 259 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 259 G C 1.780 176.443 174.900 -0.396 0.000 1.158 259 G CA 0.322 45.028 45.100 -0.656 0.000 0.771 259 G HN 0.203 nan 8.290 nan 0.000 0.545 260 R N 0.187 120.541 120.500 -0.244 0.000 2.075 260 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 260 R C 2.972 179.061 176.300 -0.350 0.000 1.126 260 R CA 1.330 57.270 56.100 -0.266 0.000 0.963 260 R CB -0.354 29.852 30.300 -0.158 0.000 0.858 260 R HN 0.436 nan 8.270 nan 0.000 0.435 261 S N 0.943 116.514 115.700 -0.216 0.000 2.356 261 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 261 S C 1.931 176.379 174.600 -0.253 0.000 1.032 261 S CA 1.166 59.272 58.200 -0.157 0.000 1.005 261 S CB -0.182 63.056 63.200 0.063 0.000 0.867 261 S HN 0.250 nan 8.310 nan 0.000 0.449 262 L N 1.233 122.188 121.223 -0.446 0.000 2.017 262 L HA 0.106 4.446 4.340 -0.000 0.000 0.208 262 L C 2.221 178.896 176.870 -0.325 0.000 1.073 262 L CA 1.794 56.258 54.840 -0.627 0.000 0.745 262 L CB -1.103 40.431 42.059 -0.875 0.000 0.894 262 L HN 0.458 nan 8.230 nan 0.000 0.432 263 L N -0.332 120.731 121.223 -0.267 0.000 2.042 263 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 263 L C 2.773 179.445 176.870 -0.330 0.000 1.076 263 L CA 2.206 56.926 54.840 -0.201 0.000 0.749 263 L CB -1.030 40.877 42.059 -0.252 0.000 0.893 263 L HN 0.629 nan 8.230 nan 0.000 0.432 264 S N -1.691 113.643 115.700 -0.610 0.000 2.419 264 S HA -0.227 4.243 4.470 -0.000 0.000 0.233 264 S C 1.819 176.039 174.600 -0.634 0.000 1.016 264 S CA 1.162 58.903 58.200 -0.766 0.000 0.974 264 S CB -0.582 62.032 63.200 -0.977 0.000 0.786 264 S HN 0.694 nan 8.310 nan 0.000 0.492 265 Q N 0.137 119.678 119.800 -0.432 0.000 2.245 265 Q HA 0.200 4.540 4.340 -0.000 0.000 0.201 265 Q C 2.143 178.040 176.000 -0.172 0.000 0.955 265 Q CA 1.035 56.660 55.803 -0.296 0.000 0.870 265 Q CB -0.259 28.449 28.738 -0.051 0.000 0.945 265 Q HN 0.634 nan 8.270 nan 0.000 0.461 266 M N -0.291 119.209 119.600 -0.166 0.000 2.349 266 M HA -0.067 4.413 4.480 -0.000 0.000 0.266 266 M C 0.606 176.819 176.300 -0.145 0.000 1.076 266 M CA 0.755 56.004 55.300 -0.085 0.000 1.126 266 M CB 0.306 32.869 32.600 -0.062 0.000 1.392 266 M HN 0.088 nan 8.290 nan 0.000 0.440 267 L N -0.250 120.810 121.223 -0.272 0.000 2.848 267 L HA 0.175 4.515 4.340 -0.000 0.000 0.240 267 L C 0.104 176.900 176.870 -0.123 0.000 1.232 267 L CA 0.087 54.698 54.840 -0.381 0.000 1.031 267 L CB -1.184 40.635 42.059 -0.400 0.000 1.338 267 L HN 0.080 nan 8.230 nan 0.000 0.509 268 H N -1.444 117.653 119.070 0.045 0.000 2.848 268 H HA 0.015 4.571 4.556 -0.000 0.000 0.341 268 H C 0.765 176.119 175.328 0.044 0.000 1.060 268 H CA 0.443 56.518 56.048 0.045 0.000 1.444 268 H CB 0.669 30.446 29.762 0.024 0.000 1.446 268 H HN 0.166 nan 8.280 nan 0.000 0.583 269 Y N 0.618 121.018 120.300 0.166 0.000 2.114 269 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 269 Y C 1.397 176.714 175.900 -0.971 0.000 1.143 269 Y CA 1.177 59.129 58.100 -0.247 0.000 1.135 269 Y CB 0.219 38.672 38.460 -0.012 0.000 0.980 269 Y HN 0.555 nan 8.280 nan 0.000 0.499 270 D N 0.301 120.348 120.400 -0.588 0.000 2.412 270 D HA -0.006 4.634 4.640 -0.000 0.000 0.257 270 D C -1.952 174.148 176.300 -0.335 0.000 1.217 270 D CA -1.651 51.912 54.000 -0.727 0.000 0.897 270 D CB 1.194 41.845 40.800 -0.249 0.000 1.132 270 D HN 0.036 nan 8.370 nan 0.000 0.493 271 P HA -0.099 nan 4.420 nan 0.000 0.218 271 P C 0.507 177.814 177.300 0.012 0.000 1.148 271 P CA 1.181 64.249 63.100 -0.052 0.000 0.822 271 P CB 0.241 31.962 31.700 0.034 0.000 0.784 272 N N -0.952 117.752 118.700 0.008 0.000 2.331 272 N HA -0.063 4.677 4.740 -0.000 0.000 0.180 272 N C 1.498 177.018 175.510 0.018 0.000 1.019 272 N CA 0.786 53.853 53.050 0.028 0.000 0.881 272 N CB -0.230 38.281 38.487 0.041 0.000 0.972 272 N HN 0.150 nan 8.380 nan 0.000 0.435 273 K N 0.426 120.819 120.400 -0.012 0.000 2.305 273 K HA 0.077 4.397 4.320 -0.000 0.000 0.199 273 K C 0.491 177.134 176.600 0.072 0.000 1.047 273 K CA -0.032 56.235 56.287 -0.034 0.000 0.976 273 K CB 0.246 32.631 32.500 -0.192 0.000 0.765 273 K HN 0.103 nan 8.250 nan 0.000 0.474 274 R N 1.881 122.453 120.500 0.119 0.000 2.585 274 R HA 0.036 4.376 4.340 -0.000 0.000 0.275 274 R C 0.060 176.448 176.300 0.147 0.000 1.018 274 R CA -0.005 56.205 56.100 0.183 0.000 1.072 274 R CB 0.240 30.636 30.300 0.159 0.000 0.953 274 R HN 0.103 nan 8.270 nan 0.000 0.419 275 I N 2.932 123.591 120.570 0.149 0.000 2.692 275 I HA -0.068 4.102 4.170 -0.000 0.000 0.284 275 I C 0.352 176.542 176.117 0.121 0.000 1.159 275 I CA 0.451 61.827 61.300 0.126 0.000 1.423 275 I CB 0.791 38.859 38.000 0.113 0.000 1.380 275 I HN 0.775 nan 8.210 nan 0.000 0.580 276 S N 5.682 121.452 115.700 0.116 0.000 2.652 276 S HA 0.441 4.911 4.470 -0.000 0.000 0.270 276 S C 1.000 175.676 174.600 0.126 0.000 1.243 276 S CA -0.218 58.058 58.200 0.127 0.000 0.999 276 S CB 1.684 64.947 63.200 0.106 0.000 0.973 276 S HN 0.799 nan 8.310 nan 0.000 0.544 277 A N 1.476 124.383 122.820 0.145 0.000 1.908 277 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 277 A C 2.123 179.726 177.584 0.031 0.000 1.181 277 A CA 2.025 54.105 52.037 0.072 0.000 0.627 277 A CB -1.070 17.947 19.000 0.027 0.000 0.818 277 A HN 0.865 nan 8.150 nan 0.000 0.445 278 K N 0.030 120.457 120.400 0.045 0.000 2.032 278 K HA -0.052 4.268 4.320 -0.000 0.000 0.209 278 K C 2.029 178.664 176.600 0.058 0.000 1.048 278 K CA 1.762 58.066 56.287 0.029 0.000 0.927 278 K CB -0.564 31.958 32.500 0.036 0.000 0.712 278 K HN 0.356 nan 8.250 nan 0.000 0.441 279 A N 0.198 123.070 122.820 0.087 0.000 1.930 279 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 279 A C 2.298 179.986 177.584 0.174 0.000 1.175 279 A CA 1.785 53.892 52.037 0.117 0.000 0.627 279 A CB -0.894 18.175 19.000 0.115 0.000 0.815 279 A HN 0.404 nan 8.150 nan 0.000 0.443 280 A N -0.237 122.686 122.820 0.173 0.000 1.972 280 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 280 A C 2.054 179.858 177.584 0.366 0.000 1.169 280 A CA 1.364 53.557 52.037 0.260 0.000 0.635 280 A CB -0.557 18.556 19.000 0.190 0.000 0.810 280 A HN 0.475 nan 8.150 nan 0.000 0.446 281 L N -1.117 120.196 121.223 0.150 0.000 2.275 281 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 281 L C 2.629 179.683 176.870 0.307 0.000 1.119 281 L CA 0.834 55.706 54.840 0.053 0.000 0.790 281 L CB -0.232 41.736 42.059 -0.152 0.000 0.919 281 L HN 0.436 nan 8.230 nan 0.000 0.443 282 A N -2.432 120.558 122.820 0.283 0.000 2.275 282 A HA -0.027 4.293 4.320 -0.000 0.000 0.212 282 A C 0.906 178.669 177.584 0.298 0.000 1.201 282 A CA -0.170 52.020 52.037 0.256 0.000 0.843 282 A CB -0.517 18.578 19.000 0.158 0.000 0.873 282 A HN 0.288 nan 8.150 nan 0.000 0.492 283 H N 0.584 119.857 119.070 0.339 0.000 2.790 283 H HA 0.092 4.647 4.556 -0.000 0.000 0.358 283 H C -1.760 173.695 175.328 0.212 0.000 1.103 283 H CA -1.031 55.168 56.048 0.252 0.000 1.426 283 H CB 1.166 31.071 29.762 0.238 0.000 1.424 283 H HN -0.001 nan 8.280 nan 0.000 0.599 284 P HA -0.163 nan 4.420 nan 0.000 0.218 284 P C 1.380 178.735 177.300 0.091 0.000 1.146 284 P CA 1.004 64.079 63.100 -0.042 0.000 0.813 284 P CB -0.221 31.385 31.700 -0.155 0.000 0.778 285 F N -0.941 119.058 119.950 0.082 0.000 2.250 285 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 285 F C 1.248 176.830 175.800 -0.363 0.000 1.077 285 F CA 1.289 59.187 58.000 -0.170 0.000 1.348 285 F CB -0.231 38.562 39.000 -0.344 0.000 1.040 285 F HN -0.172 nan 8.300 nan 0.000 0.509 286 F N 0.086 120.072 119.950 0.061 0.000 2.765 286 F HA 0.107 4.634 4.527 -0.000 0.000 0.302 286 F C 1.997 177.666 175.800 -0.218 0.000 1.111 286 F CA 0.012 57.917 58.000 -0.159 0.000 1.359 286 F CB -0.888 38.098 39.000 -0.023 0.000 1.097 286 F HN -0.019 nan 8.300 nan 0.000 0.577 287 Q N 0.491 120.285 119.800 -0.011 0.000 2.181 287 Q HA -0.196 4.144 4.340 -0.000 0.000 0.205 287 Q C 0.871 176.816 176.000 -0.091 0.000 0.980 287 Q CA 1.637 57.418 55.803 -0.037 0.000 0.862 287 Q CB -0.233 28.490 28.738 -0.025 0.000 0.905 287 Q HN 0.469 nan 8.270 nan 0.000 0.429 288 D N -0.630 119.688 120.400 -0.137 0.000 2.559 288 D HA 0.046 4.686 4.640 -0.000 0.000 0.234 288 D C 0.096 176.291 176.300 -0.175 0.000 1.226 288 D CA -0.276 53.641 54.000 -0.138 0.000 0.830 288 D CB -0.158 40.567 40.800 -0.125 0.000 1.028 288 D HN -0.095 nan 8.370 nan 0.000 0.492 289 V N 1.418 121.200 119.914 -0.221 0.000 2.740 289 V HA 0.383 4.503 4.120 -0.000 0.000 0.303 289 V C 0.377 176.346 176.094 -0.208 0.000 1.054 289 V CA 0.759 62.907 62.300 -0.254 0.000 1.106 289 V CB 0.920 32.483 31.823 -0.435 0.000 0.957 289 V HN 0.607 nan 8.190 nan 0.000 0.486 290 T N 3.174 117.637 114.554 -0.152 0.000 2.716 290 T HA 0.500 4.850 4.350 -0.000 0.000 0.286 290 T C -0.654 174.001 174.700 -0.076 0.000 1.052 290 T CA -0.879 61.160 62.100 -0.103 0.000 1.024 290 T CB 1.612 70.432 68.868 -0.080 0.000 1.349 290 T HN 0.680 nan 8.240 nan 0.000 0.525 291 K N 2.180 122.551 120.400 -0.049 0.000 2.592 291 K HA 0.413 4.733 4.320 -0.000 0.000 0.212 291 K C -2.495 174.082 176.600 -0.038 0.000 1.013 291 K CA -1.625 54.644 56.287 -0.030 0.000 1.034 291 K CB 0.704 33.204 32.500 0.001 0.000 1.292 291 K HN 0.528 nan 8.250 nan 0.000 0.521 292 P HA 0.181 nan 4.420 nan 0.000 0.278 292 P C -0.597 176.672 177.300 -0.052 0.000 1.266 292 P CA -0.617 62.451 63.100 -0.053 0.000 0.807 292 P CB 1.260 32.923 31.700 -0.061 0.000 1.094 293 V N 1.987 121.888 119.914 -0.023 0.000 2.432 293 V HA 0.279 4.399 4.120 -0.000 0.000 0.275 293 V C -1.395 174.704 176.094 0.008 0.000 1.043 293 V CA -1.465 60.831 62.300 -0.008 0.000 0.925 293 V CB 0.437 32.266 31.823 0.009 0.000 0.985 293 V HN 0.643 nan 8.190 nan 0.000 0.466 294 P HA 0.200 nan 4.420 nan 0.000 0.273 294 P C -0.812 176.553 177.300 0.108 0.000 1.250 294 P CA -0.287 62.812 63.100 -0.001 0.000 0.793 294 P CB 0.413 31.986 31.700 -0.211 0.000 1.011 295 H N 0.202 119.432 119.070 0.268 0.000 2.741 295 H HA 0.600 5.156 4.556 -0.000 0.000 0.261 295 H C -0.293 175.221 175.328 0.310 0.000 1.365 295 H CA -0.954 55.237 56.048 0.238 0.000 1.266 295 H CB -0.828 29.050 29.762 0.192 0.000 1.485 295 H HN 0.273 nan 8.280 nan 0.000 0.529 296 L N 0.023 121.363 121.223 0.195 0.000 2.431 296 L HA 0.730 5.070 4.340 -0.000 0.000 0.266 296 L C -0.749 176.188 176.870 0.111 0.000 0.978 296 L CA -1.296 53.645 54.840 0.168 0.000 0.822 296 L CB 2.341 44.452 42.059 0.088 0.000 1.310 296 L HN 0.192 nan 8.230 nan 0.000 0.409 297 R N 3.838 124.409 120.500 0.118 0.000 2.337 297 R HA 0.661 5.001 4.340 -0.000 0.000 0.319 297 R C -0.682 175.659 176.300 0.070 0.000 0.954 297 R CA -0.554 55.593 56.100 0.078 0.000 0.840 297 R CB 1.432 31.779 30.300 0.079 0.000 1.164 297 R HN 0.773 nan 8.270 nan 0.000 0.472 298 L N 0.000 121.248 121.223 0.041 0.000 2.949 298 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 298 L CA 0.000 54.871 54.840 0.051 0.000 0.813 298 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502