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 1hqs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAQGEKITVS NGVLNVPNNP IIPFIEGDGT GPDIWNAASK VLEAAVEKAY DATA SEQUENCE KGEKKITWKE VYAGEKAYNK TGEWLPAETL DVIREYFIAI KGPLTTPVGG DATA SEQUENCE GIRSLNVALR QELDLFVXLR PVRYFTGVPS PVKRPEDTDM VIFRENTEDI DATA SEQUENCE YAGIEYAKGS EEVQKLISFL QNELNVNKIR FPETSGIGIK PVSEEGTSRL DATA SEQUENCE VRAAIDYAIE HGRKSVTLVH KGNIMKFTEG AFKNWGYELA EKEYGDKVFT DATA SEQUENCE WAQYDRIAEE QGKDAANKAQ SEAEAAGKII IKDSIADIFL QQILTRPNEF DATA SEQUENCE DVVATMNLNG DYISDALAAQ VGGIGIAPGA NINYETGHAI FEATHGTAPK DATA SEQUENCE YAGLDKVNPS SVILSGVLLL EHLGWNEAAD LVIKSMEKTI ASKVVTYDFA DATA SEQUENCE RLMDGATEVK CSEFGEELIK NMD 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 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 A N 1.215 124.078 122.820 0.072 0.000 1.837 2 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 2 A C 0.871 178.492 177.584 0.061 0.000 1.210 2 A CA 1.914 53.987 52.037 0.060 0.000 0.632 2 A CB -0.903 18.128 19.000 0.051 0.000 0.843 2 A HN 0.787 nan 8.150 nan 0.000 0.448 3 Q N -0.200 119.636 119.800 0.060 0.000 2.428 3 Q HA 0.358 4.697 4.340 -0.001 0.000 0.276 3 Q C 0.426 176.465 176.000 0.064 0.000 1.059 3 Q CA 0.535 56.372 55.803 0.056 0.000 0.923 3 Q CB -0.038 28.732 28.738 0.055 0.000 1.283 3 Q HN 1.651 nan 8.270 nan 0.000 0.447 4 G N 2.049 110.882 108.800 0.054 0.000 2.787 4 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.685 4 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.685 4 G C -1.267 173.676 174.900 0.073 0.000 1.437 4 G CA -0.334 44.802 45.100 0.060 0.000 0.872 4 G HN 0.646 nan 8.290 nan 0.000 0.566 5 E N 0.262 120.505 120.200 0.072 0.000 2.288 5 E HA 0.411 4.760 4.350 -0.001 0.000 0.268 5 E C 0.070 176.719 176.600 0.081 0.000 0.885 5 E CA -0.877 55.562 56.400 0.066 0.000 0.767 5 E CB 1.882 31.606 29.700 0.041 0.000 1.220 5 E HN 0.571 nan 8.360 nan 0.000 0.427 6 K N 1.471 121.903 120.400 0.054 0.000 2.298 6 K HA 0.324 4.643 4.320 -0.001 0.000 0.280 6 K C 0.408 177.031 176.600 0.039 0.000 1.032 6 K CA -0.235 56.076 56.287 0.040 0.000 0.958 6 K CB 0.740 33.168 32.500 -0.120 0.000 0.978 6 K HN 0.340 nan 8.250 nan 0.000 0.472 7 I N 1.304 121.920 120.570 0.077 0.000 2.638 7 I HA 0.025 4.194 4.170 -0.001 0.000 0.286 7 I C 0.825 176.913 176.117 -0.048 0.000 1.088 7 I CA 0.495 61.792 61.300 -0.005 0.000 1.397 7 I CB 1.285 39.282 38.000 -0.005 0.000 1.414 7 I HN 0.578 nan 8.210 nan 0.000 0.566 8 T N 4.402 118.820 114.554 -0.228 0.000 2.865 8 T HA 0.698 5.047 4.350 -0.001 0.000 0.294 8 T C -1.219 173.126 174.700 -0.592 0.000 1.119 8 T CA -0.470 61.416 62.100 -0.355 0.000 1.007 8 T CB 1.559 70.364 68.868 -0.104 0.000 1.225 8 T HN 0.228 nan 8.240 nan 0.000 0.515 9 V N 2.079 121.609 119.914 -0.640 0.000 2.789 9 V HA 0.683 4.802 4.120 -0.001 0.000 0.311 9 V C -0.683 175.295 176.094 -0.194 0.000 1.073 9 V CA -0.791 61.222 62.300 -0.477 0.000 0.921 9 V CB 2.307 33.730 31.823 -0.666 0.000 1.009 9 V HN 0.953 nan 8.190 nan 0.000 0.426 10 S N 3.935 119.560 115.700 -0.125 0.000 2.707 10 S HA 0.424 4.893 4.470 -0.001 0.000 0.312 10 S C 0.206 174.791 174.600 -0.025 0.000 1.116 10 S CA -0.518 57.651 58.200 -0.051 0.000 1.078 10 S CB 0.554 63.728 63.200 -0.044 0.000 0.997 10 S HN 0.868 nan 8.310 nan 0.000 0.477 11 N N 2.104 120.808 118.700 0.008 0.000 2.696 11 N HA -0.228 4.512 4.740 -0.001 0.000 0.256 11 N C 0.981 176.517 175.510 0.044 0.000 1.031 11 N CA 1.123 54.193 53.050 0.034 0.000 0.730 11 N CB -0.998 37.506 38.487 0.029 0.000 0.894 11 N HN 1.337 nan 8.380 nan 0.000 0.544 12 G N -1.458 107.371 108.800 0.049 0.000 2.220 12 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.269 12 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.269 12 G C 0.175 175.088 174.900 0.021 0.000 0.977 12 G CA 0.660 45.803 45.100 0.071 0.000 0.634 12 G HN 0.573 nan 8.290 nan 0.000 0.539 13 V N 1.856 121.755 119.914 -0.025 0.000 2.407 13 V HA 0.577 4.696 4.120 -0.001 0.000 0.278 13 V C 0.735 176.746 176.094 -0.138 0.000 1.037 13 V CA -0.861 61.405 62.300 -0.057 0.000 0.900 13 V CB 1.488 33.291 31.823 -0.034 0.000 0.983 13 V HN 0.267 nan 8.190 nan 0.000 0.459 14 L N 5.009 126.124 121.223 -0.180 0.000 2.416 14 L HA 0.240 4.579 4.340 -0.001 0.000 0.272 14 L C 0.528 177.288 176.870 -0.183 0.000 1.161 14 L CA 0.695 55.388 54.840 -0.245 0.000 0.845 14 L CB 0.013 41.904 42.059 -0.280 0.000 1.119 14 L HN 0.632 nan 8.230 nan 0.000 0.464 15 N N 2.222 120.802 118.700 -0.199 0.000 2.609 15 N HA 0.355 5.094 4.740 -0.001 0.000 0.234 15 N C -1.282 174.161 175.510 -0.111 0.000 1.001 15 N CA -0.435 52.538 53.050 -0.127 0.000 0.926 15 N CB 1.164 39.580 38.487 -0.118 0.000 1.130 15 N HN 0.223 nan 8.380 nan 0.000 0.510 16 V N 3.853 123.724 119.914 -0.072 0.000 2.350 16 V HA 0.371 4.490 4.120 -0.001 0.000 0.276 16 V C -1.394 174.731 176.094 0.051 0.000 1.028 16 V CA -1.421 60.856 62.300 -0.038 0.000 0.860 16 V CB 0.742 32.515 31.823 -0.084 0.000 0.990 16 V HN 0.552 nan 8.190 nan 0.000 0.453 17 P HA 0.260 nan 4.420 nan 0.000 0.275 17 P C 0.256 177.648 177.300 0.153 0.000 1.266 17 P CA -0.477 62.665 63.100 0.071 0.000 0.793 17 P CB 1.065 32.794 31.700 0.048 0.000 1.074 18 N N 0.320 119.067 118.700 0.080 0.000 2.457 18 N HA -0.067 4.673 4.740 -0.001 0.000 0.180 18 N C 0.382 175.948 175.510 0.093 0.000 1.050 18 N CA 0.756 53.829 53.050 0.038 0.000 0.906 18 N CB -0.320 38.127 38.487 -0.067 0.000 0.968 18 N HN 0.524 nan 8.380 nan 0.000 0.445 19 N N 0.408 119.164 118.700 0.095 0.000 2.818 19 N HA 0.193 4.932 4.740 -0.001 0.000 0.301 19 N C -3.040 172.517 175.510 0.078 0.000 1.821 19 N CA -1.588 51.509 53.050 0.079 0.000 0.930 19 N CB 0.770 39.280 38.487 0.038 0.000 1.263 19 N HN 0.032 nan 8.380 nan 0.000 0.487 20 P HA 0.205 nan 4.420 nan 0.000 0.271 20 P C 0.006 177.309 177.300 0.005 0.000 1.216 20 P CA -0.228 62.894 63.100 0.037 0.000 0.776 20 P CB 1.537 33.211 31.700 -0.043 0.000 0.881 21 I N 3.925 124.543 120.570 0.080 0.000 2.325 21 I HA 0.232 4.401 4.170 -0.001 0.000 0.291 21 I C 0.383 176.569 176.117 0.115 0.000 1.019 21 I CA -0.494 60.870 61.300 0.107 0.000 1.302 21 I CB 0.574 38.721 38.000 0.244 0.000 1.401 21 I HN 0.103 nan 8.210 nan 0.000 0.485 22 I N 8.830 129.440 120.570 0.067 0.000 2.382 22 I HA 0.372 4.541 4.170 -0.001 0.000 0.285 22 I C -2.357 173.948 176.117 0.315 0.000 1.007 22 I CA -2.571 58.830 61.300 0.168 0.000 1.142 22 I CB 1.091 39.162 38.000 0.118 0.000 1.289 22 I HN 0.141 nan 8.210 nan 0.000 0.453 23 P HA 0.242 nan 4.420 nan 0.000 0.272 23 P C -0.907 176.495 177.300 0.169 0.000 1.223 23 P CA 0.219 63.349 63.100 0.051 0.000 0.784 23 P CB 0.470 32.105 31.700 -0.109 0.000 0.923 24 F N 0.035 119.874 119.950 -0.184 0.000 2.619 24 F HA 0.702 5.228 4.527 -0.001 0.000 0.308 24 F C -1.601 173.907 175.800 -0.487 0.000 1.097 24 F CA -1.236 56.514 58.000 -0.417 0.000 0.953 24 F CB 1.085 39.561 39.000 -0.873 0.000 1.287 24 F HN 0.024 nan 8.300 nan 0.000 0.446 25 I N 3.059 123.388 120.570 -0.402 0.000 2.389 25 I HA 0.259 4.428 4.170 -0.001 0.000 0.288 25 I C 0.768 176.717 176.117 -0.278 0.000 0.999 25 I CA -0.362 60.708 61.300 -0.383 0.000 1.129 25 I CB 1.941 39.816 38.000 -0.209 0.000 1.288 25 I HN 0.888 nan 8.210 nan 0.000 0.444 26 E N 4.231 124.283 120.200 -0.246 0.000 2.110 26 E HA 0.013 4.362 4.350 -0.001 0.000 0.193 26 E C 0.900 177.502 176.600 0.002 0.000 0.988 26 E CA 0.912 57.255 56.400 -0.095 0.000 0.804 26 E CB 0.158 29.875 29.700 0.027 0.000 0.745 26 E HN 0.921 nan 8.360 nan 0.000 0.458 27 G N 0.767 109.570 108.800 0.005 0.000 2.699 27 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.686 27 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.686 27 G C -1.062 173.888 174.900 0.083 0.000 1.301 27 G CA -0.336 44.793 45.100 0.048 0.000 0.816 27 G HN 0.095 nan 8.290 nan 0.000 0.595 28 D N 0.112 120.569 120.400 0.094 0.000 2.437 28 D HA 0.671 5.310 4.640 -0.001 0.000 0.259 28 D C 1.518 177.880 176.300 0.102 0.000 1.118 28 D CA 1.236 55.298 54.000 0.103 0.000 1.017 28 D CB 0.742 41.612 40.800 0.116 0.000 1.120 28 D HN 1.748 nan 8.370 nan 0.000 0.541 29 G N 0.316 109.172 108.800 0.093 0.000 2.602 29 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.310 29 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.310 29 G C 1.062 176.020 174.900 0.097 0.000 1.183 29 G CA 1.534 46.687 45.100 0.088 0.000 0.979 29 G HN 0.657 nan 8.290 nan 0.000 0.545 30 T N 0.064 114.683 114.554 0.108 0.000 3.160 30 T HA 0.360 4.709 4.350 -0.001 0.000 0.257 30 T C 2.376 177.152 174.700 0.127 0.000 1.147 30 T CA 1.309 63.474 62.100 0.108 0.000 1.064 30 T CB -0.178 68.745 68.868 0.091 0.000 0.949 30 T HN 1.657 nan 8.240 nan 0.000 0.526 31 G N 2.975 111.859 108.800 0.140 0.000 2.553 31 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.218 31 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.218 31 G C -0.583 174.428 174.900 0.185 0.000 1.195 31 G CA 0.907 46.101 45.100 0.157 0.000 0.779 31 G HN 0.450 nan 8.290 nan 0.000 0.577 32 P HA -0.042 nan 4.420 nan 0.000 0.216 32 P C 1.221 178.619 177.300 0.164 0.000 1.153 32 P CA 1.473 64.688 63.100 0.192 0.000 0.858 32 P CB 0.025 31.812 31.700 0.145 0.000 0.789 33 D N -0.946 119.524 120.400 0.116 0.000 2.097 33 D HA -0.101 4.539 4.640 -0.001 0.000 0.195 33 D C 1.981 178.319 176.300 0.064 0.000 0.989 33 D CA 1.022 55.067 54.000 0.075 0.000 0.827 33 D CB -0.689 40.148 40.800 0.061 0.000 0.966 33 D HN 0.165 nan 8.370 nan 0.000 0.456 34 I N 0.115 120.745 120.570 0.099 0.000 2.226 34 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 34 I C 2.513 178.679 176.117 0.082 0.000 1.100 34 I CA 0.779 62.136 61.300 0.096 0.000 1.374 34 I CB -0.174 37.918 38.000 0.152 0.000 1.057 34 I HN 0.206 nan 8.210 nan 0.000 0.413 35 W N 2.371 123.639 121.300 -0.052 0.000 2.338 35 W HA -0.305 4.355 4.660 -0.001 0.000 0.304 35 W C 2.328 178.730 176.519 -0.196 0.000 1.212 35 W CA 2.042 59.297 57.345 -0.150 0.000 1.264 35 W CB -0.280 29.099 29.460 -0.135 0.000 1.142 35 W HN 0.253 nan 8.180 nan 0.000 0.512 36 N N 0.904 119.448 118.700 -0.259 0.000 2.104 36 N HA -0.184 4.555 4.740 -0.001 0.000 0.190 36 N C 1.857 177.159 175.510 -0.346 0.000 1.024 36 N CA 2.914 55.770 53.050 -0.324 0.000 0.853 36 N CB -0.725 37.695 38.487 -0.111 0.000 1.008 36 N HN 0.079 nan 8.380 nan 0.000 0.424 37 A N 0.120 122.803 122.820 -0.228 0.000 1.872 37 A HA 0.234 4.553 4.320 -0.001 0.000 0.214 37 A C 2.365 179.802 177.584 -0.245 0.000 1.187 37 A CA 1.544 53.477 52.037 -0.173 0.000 0.614 37 A CB -1.267 17.701 19.000 -0.052 0.000 0.826 37 A HN 0.448 nan 8.150 nan 0.000 0.442 38 A N 0.615 123.262 122.820 -0.289 0.000 1.877 38 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 38 A C 2.539 179.816 177.584 -0.513 0.000 1.186 38 A CA 2.613 54.470 52.037 -0.299 0.000 0.620 38 A CB -1.180 17.714 19.000 -0.175 0.000 0.822 38 A HN 1.003 nan 8.150 nan 0.000 0.443 39 S N -0.200 114.841 115.700 -1.098 0.000 2.374 39 S HA -0.233 4.237 4.470 -0.001 0.000 0.227 39 S C 1.941 176.288 174.600 -0.423 0.000 1.037 39 S CA 1.568 59.030 58.200 -1.229 0.000 1.024 39 S CB -0.347 61.587 63.200 -2.110 0.000 0.861 39 S HN 0.425 nan 8.310 nan 0.000 0.456 40 K N 1.051 121.228 120.400 -0.371 0.000 2.057 40 K HA 0.105 4.424 4.320 -0.001 0.000 0.206 40 K C 2.303 178.843 176.600 -0.101 0.000 1.050 40 K CA 1.142 57.327 56.287 -0.169 0.000 0.935 40 K CB -1.081 31.320 32.500 -0.165 0.000 0.715 40 K HN 0.394 nan 8.250 nan 0.000 0.439 41 V N 1.961 121.798 119.914 -0.128 0.000 2.295 41 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 41 V C 2.465 178.547 176.094 -0.020 0.000 1.049 41 V CA 1.502 63.752 62.300 -0.083 0.000 1.024 41 V CB -0.432 31.332 31.823 -0.098 0.000 0.648 41 V HN 0.205 nan 8.190 nan 0.000 0.447 42 L N -0.446 120.785 121.223 0.013 0.000 2.046 42 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 42 L C 2.565 179.531 176.870 0.160 0.000 1.077 42 L CA 1.723 56.637 54.840 0.123 0.000 0.747 42 L CB -0.675 41.522 42.059 0.229 0.000 0.896 42 L HN 0.391 nan 8.230 nan 0.000 0.432 43 E N 0.220 120.515 120.200 0.159 0.000 2.077 43 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 43 E C 2.337 178.976 176.600 0.066 0.000 0.989 43 E CA 1.179 57.660 56.400 0.136 0.000 0.800 43 E CB -0.198 29.583 29.700 0.135 0.000 0.746 43 E HN 0.497 nan 8.360 nan 0.000 0.452 44 A N 1.496 124.332 122.820 0.027 0.000 1.908 44 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 44 A C 2.401 179.977 177.584 -0.012 0.000 1.181 44 A CA 1.805 53.838 52.037 -0.005 0.000 0.627 44 A CB -0.720 18.262 19.000 -0.030 0.000 0.818 44 A HN 0.304 nan 8.150 nan 0.000 0.445 45 A N -0.664 122.159 122.820 0.005 0.000 1.933 45 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 45 A C 2.237 179.807 177.584 -0.023 0.000 1.175 45 A CA 1.800 53.831 52.037 -0.009 0.000 0.628 45 A CB -0.879 18.139 19.000 0.030 0.000 0.814 45 A HN 0.389 nan 8.150 nan 0.000 0.444 46 V N 0.336 120.287 119.914 0.061 0.000 2.307 46 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 46 V C 2.652 178.749 176.094 0.006 0.000 1.045 46 V CA 2.443 64.803 62.300 0.100 0.000 1.024 46 V CB -0.711 31.231 31.823 0.198 0.000 0.651 46 V HN 0.816 nan 8.190 nan 0.000 0.449 47 E N 0.912 121.108 120.200 -0.006 0.000 2.072 47 E HA -0.211 4.138 4.350 -0.001 0.000 0.191 47 E C 2.081 178.638 176.600 -0.073 0.000 0.985 47 E CA 1.632 58.015 56.400 -0.028 0.000 0.801 47 E CB -0.322 29.369 29.700 -0.015 0.000 0.750 47 E HN 0.533 nan 8.360 nan 0.000 0.452 48 K N -0.015 120.328 120.400 -0.094 0.000 2.057 48 K HA 0.030 4.349 4.320 -0.001 0.000 0.206 48 K C 2.196 178.675 176.600 -0.202 0.000 1.050 48 K CA 1.095 57.311 56.287 -0.118 0.000 0.935 48 K CB -0.163 32.279 32.500 -0.097 0.000 0.715 48 K HN 0.229 nan 8.250 nan 0.000 0.439 49 A N 0.452 123.067 122.820 -0.341 0.000 1.929 49 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 49 A C 1.061 178.182 177.584 -0.771 0.000 1.176 49 A CA 1.112 52.773 52.037 -0.625 0.000 0.628 49 A CB -0.306 18.136 19.000 -0.930 0.000 0.816 49 A HN 0.296 nan 8.150 nan 0.000 0.444 50 Y N -1.020 119.193 120.300 -0.146 0.000 2.636 50 Y HA 0.345 4.895 4.550 -0.001 0.000 0.260 50 Y C 0.260 176.080 175.900 -0.134 0.000 1.177 50 Y CA -0.667 57.327 58.100 -0.176 0.000 1.209 50 Y CB -0.277 38.005 38.460 -0.296 0.000 1.166 50 Y HN 0.262 nan 8.280 nan 0.000 0.531 51 K N 0.418 120.793 120.400 -0.042 0.000 3.078 51 K HA -0.250 4.069 4.320 -0.001 0.000 0.261 51 K C 1.303 177.891 176.600 -0.020 0.000 0.947 51 K CA 1.018 57.284 56.287 -0.034 0.000 0.702 51 K CB -1.696 30.785 32.500 -0.031 0.000 1.318 51 K HN 0.726 nan 8.250 nan 0.000 0.473 52 G N -0.769 108.021 108.800 -0.017 0.000 2.199 52 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.254 52 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.254 52 G C 0.822 175.704 174.900 -0.031 0.000 0.982 52 G CA 0.527 45.615 45.100 -0.020 0.000 0.632 52 G HN 0.547 nan 8.290 nan 0.000 0.529 53 E N 0.242 120.421 120.200 -0.034 0.000 2.204 53 E HA 0.032 4.381 4.350 -0.001 0.000 0.194 53 E C 1.188 177.709 176.600 -0.132 0.000 0.989 53 E CA 0.946 57.303 56.400 -0.071 0.000 0.824 53 E CB 0.046 29.701 29.700 -0.074 0.000 0.756 53 E HN 0.535 nan 8.360 nan 0.000 0.477 54 K N 0.347 120.643 120.400 -0.174 0.000 2.340 54 K HA 0.470 4.789 4.320 -0.001 0.000 0.244 54 K C -0.593 175.932 176.600 -0.125 0.000 0.973 54 K CA -0.773 55.347 56.287 -0.280 0.000 0.828 54 K CB 2.208 34.224 32.500 -0.805 0.000 1.226 54 K HN -0.203 nan 8.250 nan 0.000 0.437 55 K N 2.205 122.584 120.400 -0.034 0.000 2.583 55 K HA 0.279 4.599 4.320 -0.001 0.000 0.260 55 K C -1.677 174.952 176.600 0.050 0.000 0.931 55 K CA -0.505 55.794 56.287 0.019 0.000 0.849 55 K CB 1.297 33.794 32.500 -0.005 0.000 1.347 55 K HN 0.564 nan 8.250 nan 0.000 0.425 56 I N 2.358 122.895 120.570 -0.055 0.000 2.440 56 I HA 0.221 4.390 4.170 -0.001 0.000 0.294 56 I C -0.097 175.772 176.117 -0.413 0.000 0.995 56 I CA -0.515 60.605 61.300 -0.300 0.000 1.306 56 I CB 2.021 39.610 38.000 -0.686 0.000 1.407 56 I HN 0.497 nan 8.210 nan 0.000 0.501 57 T N 4.991 119.352 114.554 -0.321 0.000 2.788 57 T HA 0.303 4.653 4.350 -0.001 0.000 0.296 57 T C -0.719 173.908 174.700 -0.122 0.000 1.009 57 T CA -0.397 61.607 62.100 -0.160 0.000 0.949 57 T CB 0.177 69.039 68.868 -0.011 0.000 0.946 57 T HN 0.290 nan 8.240 nan 0.000 0.453 58 W N 2.611 124.019 121.300 0.180 0.000 2.202 58 W HA 0.471 5.130 4.660 -0.001 0.000 0.332 58 W C 0.774 177.471 176.519 0.297 0.000 1.263 58 W CA -0.762 56.751 57.345 0.281 0.000 1.223 58 W CB 0.664 30.286 29.460 0.271 0.000 1.128 58 W HN 0.322 nan 8.180 nan 0.000 0.573 59 K N 2.622 123.351 120.400 0.549 0.000 2.640 59 K HA 0.137 4.457 4.320 -0.001 0.000 0.245 59 K C -0.851 175.624 176.600 -0.208 0.000 0.962 59 K CA -0.576 55.795 56.287 0.140 0.000 0.896 59 K CB 1.075 33.521 32.500 -0.090 0.000 1.147 59 K HN 0.569 nan 8.250 nan 0.000 0.445 60 E N 3.254 123.161 120.200 -0.488 0.000 2.376 60 E HA 0.136 4.485 4.350 -0.001 0.000 0.266 60 E C -0.533 175.502 176.600 -0.941 0.000 1.009 60 E CA -0.504 55.156 56.400 -1.233 0.000 0.902 60 E CB 0.759 29.822 29.700 -1.061 0.000 0.972 60 E HN 0.399 nan 8.360 nan 0.000 0.439 61 V N 1.888 121.196 119.914 -1.010 0.000 3.001 61 V HA 0.552 4.671 4.120 -0.001 0.000 0.314 61 V C -1.191 174.395 176.094 -0.847 0.000 1.099 61 V CA -1.011 60.844 62.300 -0.742 0.000 0.989 61 V CB 1.088 32.670 31.823 -0.402 0.000 1.040 61 V HN 0.561 nan 8.190 nan 0.000 0.434 62 Y N 0.958 121.140 120.300 -0.196 0.000 2.446 62 Y HA 0.937 5.486 4.550 -0.001 0.000 0.338 62 Y C 0.409 176.255 175.900 -0.089 0.000 1.055 62 Y CA -0.109 57.901 58.100 -0.150 0.000 1.101 62 Y CB 2.171 40.555 38.460 -0.127 0.000 1.221 62 Y HN 1.197 nan 8.280 nan 0.000 0.460 63 A N 1.020 123.906 122.820 0.110 0.000 2.594 63 A HA 0.740 5.059 4.320 -0.001 0.000 0.296 63 A C -0.045 177.632 177.584 0.155 0.000 1.061 63 A CA -0.164 51.939 52.037 0.109 0.000 0.689 63 A CB 0.863 19.895 19.000 0.052 0.000 1.280 63 A HN 1.659 nan 8.150 nan 0.000 0.406 64 G N 0.651 109.608 108.800 0.263 0.000 2.542 64 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.235 64 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.235 64 G C 0.684 175.796 174.900 0.355 0.000 1.286 64 G CA 0.566 45.902 45.100 0.393 0.000 0.904 64 G HN 0.941 nan 8.290 nan 0.000 0.577 65 E N 0.199 120.603 120.200 0.340 0.000 2.049 65 E HA -0.190 4.159 4.350 -0.001 0.000 0.198 65 E C 2.458 179.068 176.600 0.017 0.000 1.007 65 E CA 1.877 58.380 56.400 0.171 0.000 0.809 65 E CB -0.353 29.459 29.700 0.188 0.000 0.749 65 E HN 0.559 nan 8.360 nan 0.000 0.450 66 K N 0.185 120.617 120.400 0.053 0.000 2.063 66 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 66 K C 2.017 178.561 176.600 -0.092 0.000 1.048 66 K CA 1.422 57.715 56.287 0.010 0.000 0.928 66 K CB -0.103 32.459 32.500 0.105 0.000 0.713 66 K HN 0.088 nan 8.250 nan 0.000 0.442 67 A N -0.056 122.741 122.820 -0.039 0.000 1.897 67 A HA -0.160 4.159 4.320 -0.001 0.000 0.215 67 A C 2.030 179.459 177.584 -0.259 0.000 1.181 67 A CA 1.222 53.192 52.037 -0.112 0.000 0.620 67 A CB -0.826 18.192 19.000 0.030 0.000 0.821 67 A HN 0.541 nan 8.150 nan 0.000 0.443 68 Y N 1.511 121.513 120.300 -0.495 0.000 2.145 68 Y HA -0.222 4.327 4.550 -0.001 0.000 0.286 68 Y C 2.223 177.839 175.900 -0.473 0.000 1.145 68 Y CA 2.166 59.811 58.100 -0.758 0.000 1.148 68 Y CB -0.198 37.335 38.460 -1.545 0.000 0.981 68 Y HN 0.322 nan 8.280 nan 0.000 0.507 69 N N 0.364 118.882 118.700 -0.304 0.000 2.244 69 N HA -0.171 4.568 4.740 -0.001 0.000 0.183 69 N C 1.764 177.098 175.510 -0.293 0.000 1.016 69 N CA 1.556 54.458 53.050 -0.247 0.000 0.866 69 N CB -0.282 38.134 38.487 -0.118 0.000 0.980 69 N HN 0.439 nan 8.380 nan 0.000 0.430 70 K N 0.166 120.368 120.400 -0.330 0.000 2.211 70 K HA 0.013 4.332 4.320 -0.001 0.000 0.201 70 K C 1.483 177.880 176.600 -0.337 0.000 1.052 70 K CA 1.228 57.304 56.287 -0.353 0.000 0.973 70 K CB 0.240 32.430 32.500 -0.516 0.000 0.766 70 K HN 0.211 nan 8.250 nan 0.000 0.466 71 T N -4.738 109.601 114.554 -0.358 0.000 3.016 71 T HA 0.255 4.604 4.350 -0.001 0.000 0.271 71 T C 1.101 175.590 174.700 -0.351 0.000 0.968 71 T CA 0.429 62.351 62.100 -0.297 0.000 0.891 71 T CB 0.900 69.635 68.868 -0.222 0.000 1.149 71 T HN 0.278 nan 8.240 nan 0.000 0.524 72 G N 0.953 109.410 108.800 -0.572 0.000 2.159 72 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.256 72 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.256 72 G C -0.275 174.283 174.900 -0.570 0.000 0.977 72 G CA 0.278 44.913 45.100 -0.774 0.000 0.652 72 G HN 0.694 nan 8.290 nan 0.000 0.531 73 E N -1.739 118.238 120.200 -0.372 0.000 2.266 73 E HA 0.505 4.854 4.350 -0.001 0.000 0.268 73 E C 0.314 176.873 176.600 -0.067 0.000 0.879 73 E CA -1.133 55.204 56.400 -0.104 0.000 0.762 73 E CB 0.933 30.611 29.700 -0.037 0.000 1.199 73 E HN 0.214 nan 8.360 nan 0.000 0.422 74 W N 2.144 123.548 121.300 0.173 0.000 2.518 74 W HA 0.150 4.809 4.660 -0.001 0.000 0.273 74 W C 0.702 177.261 176.519 0.067 0.000 1.247 74 W CA 0.078 57.502 57.345 0.132 0.000 1.288 74 W CB 0.584 30.093 29.460 0.082 0.000 1.107 74 W HN 0.198 nan 8.180 nan 0.000 0.586 75 L N 1.372 122.739 121.223 0.240 0.000 2.489 75 L HA 0.352 4.692 4.340 -0.001 0.000 0.257 75 L C -2.533 174.386 176.870 0.082 0.000 1.215 75 L CA -1.715 53.206 54.840 0.136 0.000 0.915 75 L CB 0.980 43.109 42.059 0.116 0.000 1.146 75 L HN -0.403 nan 8.230 nan 0.000 0.494 76 P HA 0.042 nan 4.420 nan 0.000 0.265 76 P C 0.611 177.923 177.300 0.021 0.000 1.187 76 P CA 0.170 63.286 63.100 0.028 0.000 0.766 76 P CB 1.073 32.788 31.700 0.023 0.000 0.820 77 A N 3.090 125.918 122.820 0.014 0.000 1.978 77 A HA -0.242 4.077 4.320 -0.001 0.000 0.220 77 A C 2.109 179.694 177.584 0.003 0.000 1.170 77 A CA 2.007 54.048 52.037 0.007 0.000 0.636 77 A CB -1.038 17.965 19.000 0.005 0.000 0.810 77 A HN 0.627 nan 8.150 nan 0.000 0.448 78 E N -0.069 120.133 120.200 0.005 0.000 2.118 78 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 78 E C 1.849 178.444 176.600 -0.008 0.000 0.992 78 E CA 2.214 58.617 56.400 0.004 0.000 0.804 78 E CB -0.725 28.981 29.700 0.011 0.000 0.741 78 E HN 0.474 nan 8.360 nan 0.000 0.458 79 T N 0.773 115.320 114.554 -0.011 0.000 2.708 79 T HA -0.069 4.280 4.350 -0.001 0.000 0.266 79 T C 1.776 176.455 174.700 -0.036 0.000 1.037 79 T CA 1.321 63.397 62.100 -0.039 0.000 1.146 79 T CB -0.250 68.600 68.868 -0.030 0.000 0.865 79 T HN 0.133 nan 8.240 nan 0.000 0.435 80 L N 0.832 122.043 121.223 -0.021 0.000 2.093 80 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 80 L C 2.465 179.320 176.870 -0.025 0.000 1.085 80 L CA 1.179 56.002 54.840 -0.027 0.000 0.755 80 L CB -0.531 41.514 42.059 -0.025 0.000 0.904 80 L HN 0.205 nan 8.230 nan 0.000 0.435 81 D N -0.393 120.000 120.400 -0.012 0.000 2.117 81 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 81 D C 2.302 178.624 176.300 0.036 0.000 0.987 81 D CA 1.067 55.067 54.000 0.001 0.000 0.829 81 D CB -0.123 40.684 40.800 0.010 0.000 0.961 81 D HN 0.109 nan 8.370 nan 0.000 0.460 82 V N 1.330 121.269 119.914 0.042 0.000 2.343 82 V HA -0.200 3.920 4.120 -0.001 0.000 0.247 82 V C 2.517 178.686 176.094 0.126 0.000 1.051 82 V CA 1.068 63.425 62.300 0.095 0.000 1.036 82 V CB -0.310 31.471 31.823 -0.071 0.000 0.654 82 V HN 0.184 nan 8.190 nan 0.000 0.451 83 I N -0.649 119.943 120.570 0.035 0.000 2.315 83 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 83 I C 2.738 178.898 176.117 0.072 0.000 1.117 83 I CA 1.425 62.759 61.300 0.057 0.000 1.404 83 I CB -0.420 37.588 38.000 0.014 0.000 1.071 83 I HN 0.183 nan 8.210 nan 0.000 0.419 84 R N 0.566 121.063 120.500 -0.005 0.000 2.081 84 R HA -0.213 4.126 4.340 -0.001 0.000 0.235 84 R C 2.286 178.478 176.300 -0.180 0.000 1.131 84 R CA 1.698 57.755 56.100 -0.072 0.000 0.960 84 R CB -0.126 30.108 30.300 -0.110 0.000 0.856 84 R HN 0.390 nan 8.270 nan 0.000 0.436 85 E N -0.783 119.333 120.200 -0.140 0.000 2.112 85 E HA -0.151 4.198 4.350 -0.001 0.000 0.190 85 E C 0.950 177.314 176.600 -0.392 0.000 0.979 85 E CA 0.924 57.161 56.400 -0.271 0.000 0.814 85 E CB 0.133 29.770 29.700 -0.105 0.000 0.762 85 E HN 0.438 nan 8.360 nan 0.000 0.460 86 Y N -1.382 118.821 120.300 -0.162 0.000 2.466 86 Y HA 0.121 4.671 4.550 -0.001 0.000 0.272 86 Y C 0.329 176.346 175.900 0.194 0.000 1.169 86 Y CA 0.105 58.232 58.100 0.045 0.000 1.285 86 Y CB 0.343 38.841 38.460 0.062 0.000 1.078 86 Y HN 0.023 nan 8.280 nan 0.000 0.523 87 F N -2.535 117.504 119.950 0.147 0.000 2.571 87 F HA -0.351 4.175 4.527 -0.001 0.000 0.671 87 F C 0.122 175.989 175.800 0.112 0.000 0.488 87 F CA 0.543 58.548 58.000 0.009 0.000 0.731 87 F CB -1.113 37.781 39.000 -0.177 0.000 1.619 87 F HN -0.220 nan 8.300 nan 0.000 0.262 88 I N 0.666 121.442 120.570 0.343 0.000 2.389 88 I HA 0.699 4.868 4.170 -0.001 0.000 0.288 88 I C 0.209 176.490 176.117 0.274 0.000 0.999 88 I CA -0.590 60.899 61.300 0.316 0.000 1.129 88 I CB 0.927 39.109 38.000 0.304 0.000 1.288 88 I HN 0.218 nan 8.210 nan 0.000 0.444 89 A N 6.987 129.967 122.820 0.267 0.000 2.515 89 A HA 0.894 5.213 4.320 -0.001 0.000 0.296 89 A C -1.255 176.492 177.584 0.272 0.000 1.094 89 A CA -0.603 51.565 52.037 0.218 0.000 0.718 89 A CB 2.360 21.418 19.000 0.095 0.000 1.307 89 A HN 0.682 nan 8.150 nan 0.000 0.408 90 I N 0.569 121.269 120.570 0.217 0.000 2.608 90 I HA 0.661 4.830 4.170 -0.001 0.000 0.295 90 I C -0.802 175.324 176.117 0.015 0.000 1.049 90 I CA -0.594 60.821 61.300 0.191 0.000 1.063 90 I CB 1.800 39.961 38.000 0.269 0.000 1.248 90 I HN 0.810 nan 8.210 nan 0.000 0.424 91 K N 5.502 125.908 120.400 0.009 0.000 2.502 91 K HA 0.743 5.062 4.320 -0.001 0.000 0.257 91 K C -0.718 175.866 176.600 -0.026 0.000 0.938 91 K CA -0.856 55.397 56.287 -0.056 0.000 0.819 91 K CB 1.934 34.397 32.500 -0.061 0.000 1.333 91 K HN 0.603 nan 8.250 nan 0.000 0.434 92 G N 1.295 110.078 108.800 -0.029 0.000 2.525 92 G HA2 0.428 4.387 3.960 -0.001 0.000 0.287 92 G HA3 0.428 4.387 3.960 -0.001 0.000 0.287 92 G C -2.370 172.529 174.900 -0.001 0.000 1.350 92 G CA -1.556 43.555 45.100 0.018 0.000 1.039 92 G HN 0.557 nan 8.290 nan 0.000 0.513 93 P HA 0.202 nan 4.420 nan 0.000 0.268 93 P C -0.623 176.707 177.300 0.049 0.000 1.205 93 P CA 0.252 63.371 63.100 0.033 0.000 0.771 93 P CB 1.169 32.938 31.700 0.113 0.000 0.858 94 L N 1.674 122.919 121.223 0.036 0.000 2.301 94 L HA 0.375 4.714 4.340 -0.001 0.000 0.264 94 L C 1.714 178.604 176.870 0.034 0.000 1.016 94 L CA -0.836 54.032 54.840 0.047 0.000 0.821 94 L CB 1.611 43.693 42.059 0.037 0.000 1.346 94 L HN 0.419 nan 8.230 nan 0.000 0.429 95 T N -2.031 112.547 114.554 0.039 0.000 4.853 95 T HA -0.229 4.120 4.350 -0.001 0.000 0.484 95 T C 0.671 175.308 174.700 -0.106 0.000 0.918 95 T CA 0.508 62.598 62.100 -0.016 0.000 1.096 95 T CB -0.453 68.402 68.868 -0.022 0.000 1.123 95 T HN 0.694 nan 8.240 nan 0.000 0.402 96 T N 3.330 117.736 114.554 -0.247 0.000 2.916 96 T HA 0.520 4.870 4.350 -0.001 0.000 0.303 96 T C -2.381 172.158 174.700 -0.267 0.000 1.025 96 T CA -0.619 61.289 62.100 -0.321 0.000 1.142 96 T CB -0.209 68.278 68.868 -0.636 0.000 0.947 96 T HN 0.770 nan 8.240 nan 0.000 0.544 97 P HA 0.458 nan 4.420 nan 0.000 0.294 97 P C -1.892 175.341 177.300 -0.112 0.000 1.057 97 P CA -0.539 62.473 63.100 -0.148 0.000 1.313 97 P CB 1.182 32.779 31.700 -0.172 0.000 1.676 98 V N -0.643 119.216 119.914 -0.091 0.000 2.769 98 V HA 0.590 4.709 4.120 -0.001 0.000 0.312 98 V C 1.536 177.586 176.094 -0.074 0.000 1.058 98 V CA 0.760 63.014 62.300 -0.076 0.000 0.952 98 V CB 0.512 32.300 31.823 -0.058 0.000 1.019 98 V HN 1.060 nan 8.190 nan 0.000 0.445 99 G N 2.488 111.246 108.800 -0.070 0.000 2.284 99 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.268 99 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.268 99 G C 0.623 175.482 174.900 -0.067 0.000 0.980 99 G CA 0.808 45.870 45.100 -0.063 0.000 0.631 99 G HN 1.756 nan 8.290 nan 0.000 0.548 100 G N -2.757 105.995 108.800 -0.080 0.000 2.494 100 G HA2 0.756 4.716 3.960 -0.001 0.000 0.308 100 G HA3 0.756 4.716 3.960 -0.001 0.000 0.308 100 G C 0.754 175.590 174.900 -0.107 0.000 1.263 100 G CA 1.188 46.238 45.100 -0.083 0.000 0.840 100 G HN 2.285 nan 8.290 nan 0.000 0.479 101 G N -1.136 107.599 108.800 -0.109 0.000 2.693 101 G HA2 0.273 4.232 3.960 -0.001 0.000 0.226 101 G HA3 0.273 4.232 3.960 -0.001 0.000 0.226 101 G C 0.245 175.055 174.900 -0.150 0.000 1.354 101 G CA 0.452 45.464 45.100 -0.147 0.000 0.873 101 G HN 2.006 nan 8.290 nan 0.000 0.562 102 I N -1.052 119.394 120.570 -0.206 0.000 2.882 102 I HA 0.607 4.776 4.170 -0.001 0.000 0.286 102 I C 1.162 177.182 176.117 -0.162 0.000 1.139 102 I CA -0.648 60.548 61.300 -0.173 0.000 1.379 102 I CB 0.291 38.159 38.000 -0.221 0.000 1.410 102 I HN 0.660 nan 8.210 nan 0.000 0.594 103 R N 1.897 122.328 120.500 -0.115 0.000 2.582 103 R HA 0.222 4.561 4.340 -0.001 0.000 0.271 103 R C 0.290 176.531 176.300 -0.098 0.000 1.078 103 R CA -0.572 55.467 56.100 -0.101 0.000 1.127 103 R CB 0.649 30.904 30.300 -0.076 0.000 1.038 103 R HN 0.837 nan 8.270 nan 0.000 0.500 104 S N 1.829 117.478 115.700 -0.086 0.000 2.953 104 S HA -0.107 4.362 4.470 -0.001 0.000 0.348 104 S C 1.589 176.165 174.600 -0.040 0.000 1.215 104 S CA -0.200 57.962 58.200 -0.063 0.000 1.019 104 S CB 0.188 63.372 63.200 -0.027 0.000 0.726 104 S HN 0.507 nan 8.310 nan 0.000 0.503 105 L N 4.616 125.815 121.223 -0.040 0.000 2.156 105 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 105 L C 2.282 179.152 176.870 -0.000 0.000 1.095 105 L CA 0.812 55.649 54.840 -0.005 0.000 0.770 105 L CB -0.630 41.444 42.059 0.025 0.000 0.914 105 L HN 0.625 nan 8.230 nan 0.000 0.439 106 N N 0.088 118.785 118.700 -0.004 0.000 2.120 106 N HA -0.145 4.594 4.740 -0.001 0.000 0.188 106 N C 1.887 177.395 175.510 -0.003 0.000 1.024 106 N CA 1.233 54.279 53.050 -0.007 0.000 0.852 106 N CB -0.392 38.093 38.487 -0.003 0.000 1.003 106 N HN 0.126 nan 8.380 nan 0.000 0.424 107 V N 1.615 121.542 119.914 0.021 0.000 2.427 107 V HA -0.119 4.000 4.120 -0.001 0.000 0.248 107 V C 2.437 178.541 176.094 0.016 0.000 1.051 107 V CA 1.507 63.833 62.300 0.042 0.000 1.048 107 V CB -0.919 30.965 31.823 0.102 0.000 0.666 107 V HN 0.265 nan 8.190 nan 0.000 0.456 108 A N -0.001 122.822 122.820 0.006 0.000 1.908 108 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 108 A C 2.231 179.810 177.584 -0.009 0.000 1.181 108 A CA 1.907 53.944 52.037 0.001 0.000 0.627 108 A CB -0.551 18.451 19.000 0.004 0.000 0.818 108 A HN 0.495 nan 8.150 nan 0.000 0.445 109 L N -1.221 119.992 121.223 -0.016 0.000 2.017 109 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 109 L C 2.918 179.759 176.870 -0.047 0.000 1.073 109 L CA 1.649 56.469 54.840 -0.034 0.000 0.745 109 L CB -0.463 41.571 42.059 -0.040 0.000 0.894 109 L HN 0.364 nan 8.230 nan 0.000 0.432 110 R N -0.478 119.995 120.500 -0.045 0.000 2.073 110 R HA -0.188 4.151 4.340 -0.001 0.000 0.234 110 R C 2.334 178.616 176.300 -0.031 0.000 1.134 110 R CA 1.526 57.593 56.100 -0.055 0.000 0.952 110 R CB -0.309 29.958 30.300 -0.055 0.000 0.850 110 R HN 0.487 nan 8.270 nan 0.000 0.433 111 Q N 0.295 120.088 119.800 -0.012 0.000 2.049 111 Q HA -0.116 4.224 4.340 -0.001 0.000 0.198 111 Q C 1.967 177.962 176.000 -0.009 0.000 0.971 111 Q CA 1.126 56.930 55.803 0.002 0.000 0.833 111 Q CB 0.082 28.827 28.738 0.013 0.000 0.896 111 Q HN 0.413 nan 8.270 nan 0.000 0.434 112 E N 0.547 120.735 120.200 -0.020 0.000 2.204 112 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 112 E C 1.607 178.173 176.600 -0.057 0.000 0.990 112 E CA 0.788 57.170 56.400 -0.031 0.000 0.821 112 E CB 0.086 29.770 29.700 -0.027 0.000 0.750 112 E HN 0.360 nan 8.360 nan 0.000 0.477 113 L N 0.317 121.496 121.223 -0.072 0.000 2.640 113 L HA 0.090 4.429 4.340 -0.001 0.000 0.230 113 L C 0.078 176.894 176.870 -0.091 0.000 1.123 113 L CA -0.221 54.544 54.840 -0.125 0.000 0.900 113 L CB 0.110 42.086 42.059 -0.139 0.000 1.146 113 L HN -0.014 nan 8.230 nan 0.000 0.484 114 D N 1.293 121.677 120.400 -0.026 0.000 2.708 114 D HA -0.206 4.433 4.640 -0.001 0.000 0.236 114 D C -0.100 176.246 176.300 0.077 0.000 1.146 114 D CA 0.584 54.615 54.000 0.052 0.000 0.662 114 D CB -0.922 39.925 40.800 0.078 0.000 1.059 114 D HN 0.215 nan 8.370 nan 0.000 0.428 115 L N 1.328 122.535 121.223 -0.027 0.000 2.384 115 L HA 0.187 4.526 4.340 -0.001 0.000 0.258 115 L C 1.796 178.592 176.870 -0.123 0.000 1.266 115 L CA -0.723 54.028 54.840 -0.149 0.000 1.162 115 L CB -0.627 41.317 42.059 -0.192 0.000 1.375 115 L HN 0.193 nan 8.230 nan 0.000 0.420 116 F N 0.360 120.301 119.950 -0.015 0.000 2.408 116 F HA 0.041 4.567 4.527 -0.001 0.000 0.300 116 F C 0.632 176.452 175.800 0.034 0.000 1.090 116 F CA 0.027 58.037 58.000 0.016 0.000 1.427 116 F CB -0.550 38.483 39.000 0.054 0.000 1.070 116 F HN 0.058 nan 8.300 nan 0.000 0.549 120 R N 5.634 125.961 120.500 -0.289 0.000 2.415 120 R HA 0.505 4.844 4.340 -0.001 0.000 0.292 120 R C -2.780 173.458 176.300 -0.103 0.000 1.295 120 R CA -1.654 54.359 56.100 -0.145 0.000 1.137 120 R CB 1.608 31.852 30.300 -0.093 0.000 1.135 120 R HN 0.377 nan 8.270 nan 0.000 0.560 121 P HA 0.226 nan 4.420 nan 0.000 0.285 121 P C -0.404 176.925 177.300 0.049 0.000 1.259 121 P CA -0.366 62.727 63.100 -0.012 0.000 0.794 121 P CB 1.659 33.369 31.700 0.016 0.000 0.940 122 V N 5.001 124.954 119.914 0.065 0.000 2.483 122 V HA 0.564 4.683 4.120 -0.001 0.000 0.297 122 V C 0.452 176.603 176.094 0.096 0.000 1.027 122 V CA -0.518 61.838 62.300 0.094 0.000 0.855 122 V CB 1.442 33.318 31.823 0.089 0.000 0.995 122 V HN 0.709 nan 8.190 nan 0.000 0.424 123 R N 3.242 123.806 120.500 0.106 0.000 2.817 123 R HA 0.688 5.027 4.340 -0.001 0.000 0.268 123 R C -1.799 174.564 176.300 0.105 0.000 1.027 123 R CA -0.948 55.186 56.100 0.058 0.000 0.928 123 R CB 1.673 31.935 30.300 -0.063 0.000 1.228 123 R HN 0.475 nan 8.270 nan 0.000 0.469 124 Y N 0.895 121.147 120.300 -0.080 0.000 2.342 124 Y HA 0.526 5.075 4.550 -0.001 0.000 0.334 124 Y C -1.445 174.358 175.900 -0.162 0.000 1.067 124 Y CA -1.484 56.594 58.100 -0.035 0.000 1.128 124 Y CB 1.208 39.656 38.460 -0.020 0.000 1.200 124 Y HN 0.521 nan 8.280 nan 0.000 0.464 125 F N 3.647 123.146 119.950 -0.752 0.000 2.411 125 F HA 0.295 4.821 4.527 -0.001 0.000 0.352 125 F C 0.559 175.766 175.800 -0.988 0.000 1.123 125 F CA -0.730 56.913 58.000 -0.594 0.000 1.044 125 F CB 1.360 40.168 39.000 -0.321 0.000 1.135 125 F HN 0.415 nan 8.300 nan 0.000 0.461 126 T N 2.775 117.065 114.554 -0.439 0.000 2.866 126 T HA 0.334 4.683 4.350 -0.001 0.000 0.293 126 T C 1.041 175.636 174.700 -0.175 0.000 1.005 126 T CA 1.440 63.399 62.100 -0.235 0.000 1.162 126 T CB 0.314 69.162 68.868 -0.033 0.000 0.968 126 T HN 1.038 nan 8.240 nan 0.000 0.530 127 G N 2.369 111.106 108.800 -0.105 0.000 2.284 127 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 127 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 127 G C 0.226 175.015 174.900 -0.186 0.000 1.009 127 G CA -0.273 44.768 45.100 -0.100 0.000 0.625 127 G HN 0.797 nan 8.290 nan 0.000 0.501 128 V N 3.590 123.314 119.914 -0.316 0.000 2.540 128 V HA 0.353 4.472 4.120 -0.001 0.000 0.297 128 V C -1.448 174.593 176.094 -0.089 0.000 1.024 128 V CA -0.453 61.595 62.300 -0.421 0.000 1.105 128 V CB 0.963 32.536 31.823 -0.416 0.000 0.938 128 V HN 0.235 nan 8.190 nan 0.000 0.482 129 P HA 0.240 nan 4.420 nan 0.000 0.276 129 P C -0.559 176.771 177.300 0.050 0.000 1.235 129 P CA 0.235 63.328 63.100 -0.012 0.000 0.772 129 P CB 0.852 32.539 31.700 -0.020 0.000 0.871 130 S N 2.853 118.587 115.700 0.057 0.000 2.548 130 S HA 0.591 5.060 4.470 -0.001 0.000 0.286 130 S C -1.869 172.734 174.600 0.005 0.000 1.098 130 S CA -1.558 56.667 58.200 0.042 0.000 0.930 130 S CB 1.033 64.237 63.200 0.006 0.000 1.070 130 S HN 0.285 nan 8.310 nan 0.000 0.480 131 P HA 0.145 nan 4.420 nan 0.000 0.245 131 P C 0.385 177.672 177.300 -0.023 0.000 1.206 131 P CA 0.296 63.393 63.100 -0.005 0.000 0.781 131 P CB -0.152 31.550 31.700 0.002 0.000 0.994 132 V N -2.807 117.082 119.914 -0.041 0.000 2.850 132 V HA 0.397 4.516 4.120 -0.001 0.000 0.315 132 V C 1.392 177.439 176.094 -0.078 0.000 1.064 132 V CA -0.852 61.415 62.300 -0.055 0.000 0.979 132 V CB 2.054 33.841 31.823 -0.060 0.000 1.039 132 V HN -0.288 nan 8.190 nan 0.000 0.452 133 K N 0.900 121.259 120.400 -0.069 0.000 2.057 133 K HA 0.118 4.437 4.320 -0.001 0.000 0.206 133 K C 0.687 177.223 176.600 -0.106 0.000 1.050 133 K CA 1.398 57.642 56.287 -0.072 0.000 0.935 133 K CB -0.040 32.430 32.500 -0.050 0.000 0.715 133 K HN 0.628 nan 8.250 nan 0.000 0.439 134 R N 0.982 121.412 120.500 -0.117 0.000 2.868 134 R HA 0.141 4.481 4.340 -0.001 0.000 0.289 134 R C -2.185 173.996 176.300 -0.199 0.000 1.443 134 R CA -1.107 54.907 56.100 -0.144 0.000 1.651 134 R CB 0.886 31.134 30.300 -0.087 0.000 1.242 134 R HN 0.090 nan 8.270 nan 0.000 0.621 135 P HA -0.216 nan 4.420 nan 0.000 0.222 135 P C 0.879 177.963 177.300 -0.360 0.000 1.147 135 P CA 1.208 64.056 63.100 -0.420 0.000 0.790 135 P CB 0.364 31.607 31.700 -0.762 0.000 0.780 136 E N 0.397 120.373 120.200 -0.374 0.000 2.333 136 E HA -0.180 4.169 4.350 -0.001 0.000 0.198 136 E C 0.689 177.276 176.600 -0.021 0.000 1.007 136 E CA 1.003 57.349 56.400 -0.089 0.000 0.845 136 E CB -0.988 28.698 29.700 -0.025 0.000 0.766 136 E HN 0.203 nan 8.360 nan 0.000 0.507 137 D N 1.019 121.390 120.400 -0.048 0.000 2.363 137 D HA 0.010 4.649 4.640 -0.001 0.000 0.220 137 D C -0.119 176.193 176.300 0.021 0.000 0.994 137 D CA 0.597 54.591 54.000 -0.010 0.000 0.890 137 D CB 0.126 40.914 40.800 -0.020 0.000 0.906 137 D HN 0.057 nan 8.370 nan 0.000 0.530 138 T N 1.069 115.638 114.554 0.026 0.000 2.744 138 T HA 0.276 4.625 4.350 -0.001 0.000 0.291 138 T C -0.499 174.249 174.700 0.080 0.000 0.957 138 T CA -0.425 61.711 62.100 0.061 0.000 1.002 138 T CB 1.311 70.211 68.868 0.054 0.000 0.919 138 T HN -0.143 nan 8.240 nan 0.000 0.468 139 D N 3.871 124.327 120.400 0.093 0.000 2.351 139 D HA 0.301 4.941 4.640 -0.001 0.000 0.235 139 D C -0.799 175.572 176.300 0.118 0.000 1.331 139 D CA -0.289 53.765 54.000 0.090 0.000 0.959 139 D CB 0.534 41.377 40.800 0.073 0.000 1.432 139 D HN 0.456 nan 8.370 nan 0.000 0.544 140 M N 0.933 120.605 119.600 0.120 0.000 2.631 140 M HA 0.558 5.037 4.480 -0.001 0.000 0.288 140 M C -0.896 175.464 176.300 0.100 0.000 1.260 140 M CA -1.200 54.184 55.300 0.140 0.000 0.842 140 M CB 2.930 35.631 32.600 0.168 0.000 1.743 140 M HN -0.103 nan 8.290 nan 0.000 0.461 141 V N 3.186 123.157 119.914 0.095 0.000 2.447 141 V HA 0.421 4.540 4.120 -0.001 0.000 0.292 141 V C -0.702 175.406 176.094 0.024 0.000 1.021 141 V CA -0.732 61.564 62.300 -0.006 0.000 0.850 141 V CB 1.662 33.420 31.823 -0.109 0.000 1.005 141 V HN 0.576 nan 8.190 nan 0.000 0.426 142 I N 4.762 125.295 120.570 -0.061 0.000 2.342 142 I HA 0.404 4.573 4.170 -0.001 0.000 0.291 142 I C -0.368 175.639 176.117 -0.184 0.000 1.010 142 I CA -0.370 60.910 61.300 -0.033 0.000 1.308 142 I CB 0.631 38.611 38.000 -0.033 0.000 1.400 142 I HN 0.418 nan 8.210 nan 0.000 0.488 143 F N 5.881 125.785 119.950 -0.076 0.000 2.308 143 F HA 0.403 4.929 4.527 -0.001 0.000 0.370 143 F C 0.839 176.629 175.800 -0.018 0.000 1.100 143 F CA -0.582 57.394 58.000 -0.042 0.000 1.108 143 F CB 0.800 39.789 39.000 -0.018 0.000 1.293 143 F HN 0.395 nan 8.300 nan 0.000 0.478 144 R N 3.578 124.088 120.500 0.017 0.000 2.255 144 R HA 0.188 4.527 4.340 -0.001 0.000 0.326 144 R C -0.093 176.212 176.300 0.009 0.000 0.986 144 R CA -0.622 55.464 56.100 -0.024 0.000 0.847 144 R CB 0.916 31.151 30.300 -0.108 0.000 1.111 144 R HN 0.456 nan 8.270 nan 0.000 0.452 145 E N 3.143 123.366 120.200 0.038 0.000 2.465 145 E HA -0.110 4.239 4.350 -0.001 0.000 0.260 145 E C -0.581 176.003 176.600 -0.027 0.000 0.980 145 E CA 0.415 56.867 56.400 0.086 0.000 0.927 145 E CB 0.787 30.553 29.700 0.110 0.000 0.934 145 E HN 0.610 nan 8.360 nan 0.000 0.459 146 N N 1.768 120.479 118.700 0.017 0.000 2.177 146 N HA 0.021 4.760 4.740 -0.001 0.000 0.218 146 N C 0.332 175.826 175.510 -0.027 0.000 1.182 146 N CA 0.515 53.525 53.050 -0.066 0.000 0.882 146 N CB 0.626 39.073 38.487 -0.067 0.000 1.052 146 N HN 0.489 nan 8.380 nan 0.000 0.519 147 T N -3.964 110.609 114.554 0.032 0.000 3.016 147 T HA 0.216 4.566 4.350 -0.001 0.000 0.271 147 T C 0.598 175.326 174.700 0.047 0.000 0.968 147 T CA -0.234 61.894 62.100 0.047 0.000 0.891 147 T CB 0.509 69.428 68.868 0.085 0.000 1.149 147 T HN 0.289 nan 8.240 nan 0.000 0.524 148 E N 0.512 120.738 120.200 0.044 0.000 2.580 148 E HA 0.565 4.914 4.350 -0.001 0.000 0.178 148 E C -0.915 175.728 176.600 0.072 0.000 0.738 148 E CA -0.710 55.725 56.400 0.060 0.000 0.967 148 E CB 0.180 29.917 29.700 0.061 0.000 1.942 148 E HN -0.038 nan 8.360 nan 0.000 0.376 149 D N -1.028 119.417 120.400 0.074 0.000 4.199 149 D HA -0.232 4.407 4.640 -0.001 0.000 0.291 149 D C 0.430 176.792 176.300 0.104 0.000 2.213 149 D CA 1.011 55.056 54.000 0.076 0.000 1.174 149 D CB -0.680 40.148 40.800 0.047 0.000 1.012 149 D HN 0.528 nan 8.370 nan 0.000 1.213 150 I N 0.733 121.364 120.570 0.101 0.000 2.657 150 I HA -0.166 4.003 4.170 -0.001 0.000 0.261 150 I C 1.701 177.835 176.117 0.028 0.000 1.212 150 I CA 1.268 62.594 61.300 0.044 0.000 1.453 150 I CB -0.344 37.650 38.000 -0.010 0.000 1.092 150 I HN 0.394 nan 8.210 nan 0.000 0.452 151 Y N 0.294 120.568 120.300 -0.044 0.000 2.639 151 Y HA -0.038 4.511 4.550 -0.001 0.000 0.297 151 Y C 2.405 178.283 175.900 -0.036 0.000 1.151 151 Y CA 0.670 58.746 58.100 -0.041 0.000 1.335 151 Y CB -0.935 37.502 38.460 -0.038 0.000 0.994 151 Y HN 0.242 nan 8.280 nan 0.000 0.548 152 A N 0.069 122.949 122.820 0.100 0.000 2.084 152 A HA 0.013 4.332 4.320 -0.001 0.000 0.221 152 A C 2.216 179.798 177.584 -0.004 0.000 1.161 152 A CA 1.340 53.405 52.037 0.047 0.000 0.653 152 A CB -1.249 17.772 19.000 0.035 0.000 0.802 152 A HN 0.680 nan 8.150 nan 0.000 0.457 153 G N -1.396 107.378 108.800 -0.044 0.000 2.198 153 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.257 153 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.257 153 G C -0.028 174.793 174.900 -0.131 0.000 1.042 153 G CA 0.273 45.316 45.100 -0.094 0.000 0.791 153 G HN 0.603 nan 8.290 nan 0.000 0.502 154 I N 1.314 121.806 120.570 -0.129 0.000 2.307 154 I HA 0.506 4.676 4.170 -0.001 0.000 0.287 154 I C 0.320 176.256 176.117 -0.301 0.000 1.054 154 I CA -0.325 60.861 61.300 -0.190 0.000 1.218 154 I CB 0.680 38.642 38.000 -0.063 0.000 1.398 154 I HN 0.485 nan 8.210 nan 0.000 0.475 155 E N 5.283 125.130 120.200 -0.589 0.000 2.407 155 E HA 0.536 4.885 4.350 -0.001 0.000 0.279 155 E C -1.835 174.212 176.600 -0.922 0.000 1.012 155 E CA -1.009 55.054 56.400 -0.560 0.000 0.800 155 E CB 1.700 31.246 29.700 -0.257 0.000 1.276 155 E HN 0.284 nan 8.360 nan 0.000 0.452 156 Y N 0.196 120.492 120.300 -0.006 0.000 2.442 156 Y HA 0.631 5.180 4.550 -0.001 0.000 0.344 156 Y C -0.027 175.872 175.900 -0.001 0.000 0.976 156 Y CA -1.089 57.009 58.100 -0.003 0.000 1.040 156 Y CB 2.445 40.906 38.460 0.002 0.000 1.228 156 Y HN 0.783 nan 8.280 nan 0.000 0.451 157 A N 3.673 126.564 122.820 0.118 0.000 2.371 157 A HA 0.284 4.603 4.320 -0.001 0.000 0.257 157 A C 0.104 177.731 177.584 0.070 0.000 1.089 157 A CA -0.734 51.341 52.037 0.063 0.000 0.794 157 A CB 0.443 19.463 19.000 0.034 0.000 1.029 157 A HN 0.672 nan 8.150 nan 0.000 0.488 158 K N 1.098 121.526 120.400 0.047 0.000 2.484 158 K HA 0.182 4.502 4.320 -0.001 0.000 0.280 158 K C 1.090 177.710 176.600 0.033 0.000 1.013 158 K CA 1.366 57.677 56.287 0.041 0.000 1.029 158 K CB -0.091 32.424 32.500 0.025 0.000 0.902 158 K HN 1.773 nan 8.250 nan 0.000 0.481 159 G N 2.392 111.212 108.800 0.033 0.000 2.199 159 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.254 159 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.254 159 G C 0.053 174.969 174.900 0.027 0.000 0.982 159 G CA 0.532 45.647 45.100 0.025 0.000 0.632 159 G HN 0.932 nan 8.290 nan 0.000 0.529 160 S N 0.186 115.910 115.700 0.039 0.000 2.601 160 S HA 0.544 5.013 4.470 -0.001 0.000 0.271 160 S C 1.300 175.914 174.600 0.024 0.000 1.305 160 S CA 0.517 58.741 58.200 0.041 0.000 1.022 160 S CB 1.688 64.933 63.200 0.074 0.000 0.940 160 S HN 0.814 nan 8.310 nan 0.000 0.525 161 E N 0.919 121.126 120.200 0.012 0.000 2.204 161 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 161 E C 1.080 177.656 176.600 -0.040 0.000 0.989 161 E CA 1.141 57.536 56.400 -0.008 0.000 0.824 161 E CB -0.326 29.369 29.700 -0.008 0.000 0.756 161 E HN 0.762 nan 8.360 nan 0.000 0.477 162 E N 1.072 121.240 120.200 -0.053 0.000 2.072 162 E HA -0.124 4.226 4.350 -0.001 0.000 0.191 162 E C 2.126 178.573 176.600 -0.255 0.000 0.985 162 E CA 1.063 57.347 56.400 -0.192 0.000 0.801 162 E CB -0.315 29.264 29.700 -0.202 0.000 0.750 162 E HN 0.157 nan 8.360 nan 0.000 0.452 163 V N 0.852 120.724 119.914 -0.070 0.000 2.515 163 V HA -0.277 3.842 4.120 -0.001 0.000 0.250 163 V C 2.313 178.399 176.094 -0.014 0.000 1.058 163 V CA 2.106 64.405 62.300 -0.001 0.000 1.064 163 V CB -0.131 31.755 31.823 0.105 0.000 0.675 163 V HN 0.330 nan 8.190 nan 0.000 0.461 164 Q N -0.541 119.251 119.800 -0.013 0.000 2.079 164 Q HA -0.239 4.100 4.340 -0.001 0.000 0.200 164 Q C 2.349 178.344 176.000 -0.009 0.000 0.974 164 Q CA 1.778 57.580 55.803 -0.000 0.000 0.840 164 Q CB -0.117 28.622 28.738 0.002 0.000 0.898 164 Q HN 0.582 nan 8.270 nan 0.000 0.430 165 K N 0.186 120.559 120.400 -0.046 0.000 2.026 165 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 165 K C 2.209 178.800 176.600 -0.014 0.000 1.048 165 K CA 1.143 57.405 56.287 -0.042 0.000 0.929 165 K CB -0.238 32.203 32.500 -0.098 0.000 0.713 165 K HN 0.194 nan 8.250 nan 0.000 0.439 166 L N 1.736 122.912 121.223 -0.079 0.000 2.017 166 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 166 L C 1.974 178.908 176.870 0.105 0.000 1.073 166 L CA 1.551 56.380 54.840 -0.019 0.000 0.745 166 L CB -0.368 41.630 42.059 -0.100 0.000 0.894 166 L HN 0.136 nan 8.230 nan 0.000 0.432 167 I N -1.099 119.510 120.570 0.066 0.000 2.286 167 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 167 I C 2.340 178.498 176.117 0.069 0.000 1.115 167 I CA 1.316 62.660 61.300 0.072 0.000 1.392 167 I CB -0.399 37.633 38.000 0.054 0.000 1.065 167 I HN 0.226 nan 8.210 nan 0.000 0.418 168 S N 0.563 116.303 115.700 0.067 0.000 2.382 168 S HA -0.178 4.291 4.470 -0.001 0.000 0.228 168 S C 1.816 176.461 174.600 0.075 0.000 1.027 168 S CA 1.289 59.523 58.200 0.055 0.000 0.991 168 S CB -0.364 62.864 63.200 0.047 0.000 0.823 168 S HN 0.461 nan 8.310 nan 0.000 0.469 169 F N 2.258 122.197 119.950 -0.018 0.000 2.128 169 F HA 0.022 4.549 4.527 0.001 0.000 0.295 169 F C 1.759 177.558 175.800 -0.003 0.000 1.100 169 F CA 1.126 59.118 58.000 -0.013 0.000 1.260 169 F CB -0.376 38.612 39.000 -0.021 0.000 1.009 169 F HN 0.063 nan 8.300 nan 0.000 0.476 170 L N 0.097 121.348 121.223 0.047 0.000 2.012 170 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 170 L C 2.569 179.365 176.870 -0.124 0.000 1.073 170 L CA 1.732 56.539 54.840 -0.054 0.000 0.748 170 L CB -0.881 41.230 42.059 0.086 0.000 0.891 170 L HN 0.264 nan 8.230 nan 0.000 0.431 171 Q N -0.444 119.317 119.800 -0.066 0.000 2.049 171 Q HA -0.135 4.204 4.340 -0.001 0.000 0.198 171 Q C 1.985 177.929 176.000 -0.093 0.000 0.971 171 Q CA 1.392 57.158 55.803 -0.061 0.000 0.833 171 Q CB -0.006 28.717 28.738 -0.024 0.000 0.896 171 Q HN 0.519 nan 8.270 nan 0.000 0.434 172 N N 0.107 118.741 118.700 -0.110 0.000 2.333 172 N HA -0.099 4.640 4.740 -0.001 0.000 0.178 172 N C 1.266 176.676 175.510 -0.167 0.000 1.018 172 N CA 0.881 53.866 53.050 -0.108 0.000 0.882 172 N CB 0.134 38.583 38.487 -0.064 0.000 0.984 172 N HN 0.291 nan 8.380 nan 0.000 0.434 173 E N 0.130 120.137 120.200 -0.321 0.000 2.251 173 E HA 0.188 4.538 4.350 -0.001 0.000 0.194 173 E C 1.124 177.504 176.600 -0.368 0.000 0.964 173 E CA 0.113 56.275 56.400 -0.396 0.000 0.868 173 E CB 0.391 29.694 29.700 -0.661 0.000 0.828 173 E HN 0.147 nan 8.360 nan 0.000 0.481 174 L N 0.682 121.673 121.223 -0.388 0.000 2.766 174 L HA 0.222 4.562 4.340 -0.001 0.000 0.242 174 L C -0.151 176.645 176.870 -0.123 0.000 1.136 174 L CA -0.250 54.454 54.840 -0.226 0.000 0.933 174 L CB 0.249 42.183 42.059 -0.209 0.000 1.241 174 L HN 0.042 nan 8.230 nan 0.000 0.522 175 N N 0.420 119.048 118.700 -0.120 0.000 2.727 175 N HA -0.148 4.592 4.740 -0.001 0.000 0.249 175 N C -0.228 175.253 175.510 -0.048 0.000 1.048 175 N CA 0.416 53.423 53.050 -0.071 0.000 0.714 175 N CB -1.618 36.837 38.487 -0.053 0.000 0.959 175 N HN 0.028 nan 8.380 nan 0.000 0.544 176 V N 1.286 121.171 119.914 -0.048 0.000 2.508 176 V HA 0.076 4.196 4.120 -0.001 0.000 0.281 176 V C 1.333 177.415 176.094 -0.020 0.000 1.041 176 V CA 0.239 62.526 62.300 -0.022 0.000 1.016 176 V CB 1.160 32.979 31.823 -0.007 0.000 0.984 176 V HN 0.555 nan 8.190 nan 0.000 0.478 177 N N 2.964 121.653 118.700 -0.017 0.000 2.160 177 N HA 0.113 4.852 4.740 -0.001 0.000 0.226 177 N C 0.804 176.297 175.510 -0.029 0.000 1.256 177 N CA -0.391 52.645 53.050 -0.023 0.000 0.890 177 N CB 0.351 38.824 38.487 -0.024 0.000 1.116 177 N HN 0.298 nan 8.380 nan 0.000 0.517 178 K N 0.592 120.979 120.400 -0.021 0.000 2.404 178 K HA 0.259 4.578 4.320 -0.001 0.000 0.194 178 K C -0.035 176.544 176.600 -0.034 0.000 1.023 178 K CA -0.057 56.213 56.287 -0.028 0.000 1.094 178 K CB 0.393 32.884 32.500 -0.015 0.000 0.841 178 K HN 0.383 nan 8.250 nan 0.000 0.523 179 I N 2.222 122.777 120.570 -0.026 0.000 2.406 179 I HA 0.037 4.206 4.170 -0.001 0.000 0.293 179 I C 1.674 177.747 176.117 -0.074 0.000 1.101 179 I CA -0.239 61.050 61.300 -0.019 0.000 1.334 179 I CB 0.849 38.858 38.000 0.015 0.000 1.421 179 I HN -0.113 nan 8.210 nan 0.000 0.513 180 R N 5.883 126.303 120.500 -0.134 0.000 2.083 180 R HA -0.081 4.259 4.340 -0.001 0.000 0.237 180 R C 0.012 175.990 176.300 -0.537 0.000 1.137 180 R CA 1.975 57.852 56.100 -0.370 0.000 0.951 180 R CB -0.036 29.996 30.300 -0.448 0.000 0.851 180 R HN 0.462 nan 8.270 nan 0.000 0.434 181 F N 0.762 120.718 119.950 0.011 0.000 2.531 181 F HA 0.377 4.904 4.527 -0.001 0.000 0.333 181 F C -1.662 174.147 175.800 0.014 0.000 1.292 181 F CA -2.534 55.473 58.000 0.011 0.000 1.184 181 F CB 1.947 40.953 39.000 0.010 0.000 1.426 181 F HN 0.053 nan 8.300 nan 0.000 0.559 182 P HA -0.167 nan 4.420 nan 0.000 0.222 182 P C 0.889 178.246 177.300 0.095 0.000 1.147 182 P CA 1.430 64.589 63.100 0.098 0.000 0.790 182 P CB 0.501 32.235 31.700 0.056 0.000 0.780 183 E N -0.194 120.071 120.200 0.108 0.000 2.358 183 E HA -0.029 4.320 4.350 -0.001 0.000 0.195 183 E C 1.349 177.985 176.600 0.060 0.000 1.010 183 E CA 1.341 57.786 56.400 0.075 0.000 0.856 183 E CB -0.493 29.248 29.700 0.069 0.000 0.795 183 E HN 0.429 nan 8.360 nan 0.000 0.504 184 T N -2.480 112.118 114.554 0.074 0.000 3.288 184 T HA 0.294 4.643 4.350 -0.001 0.000 0.293 184 T C 0.340 175.070 174.700 0.050 0.000 1.008 184 T CA -0.482 61.640 62.100 0.036 0.000 0.929 184 T CB 0.251 69.105 68.868 -0.022 0.000 1.152 184 T HN -0.245 nan 8.240 nan 0.000 0.517 185 S N 1.161 116.908 115.700 0.079 0.000 2.525 185 S HA 0.699 5.168 4.470 -0.001 0.000 0.278 185 S C 0.687 175.329 174.600 0.070 0.000 1.234 185 S CA -0.653 57.597 58.200 0.083 0.000 1.058 185 S CB 1.199 64.459 63.200 0.101 0.000 0.983 185 S HN 0.709 nan 8.310 nan 0.000 0.495 186 G N 1.882 110.719 108.800 0.061 0.000 2.412 186 G HA2 0.646 4.605 3.960 -0.001 0.000 0.318 186 G HA3 0.646 4.605 3.960 -0.001 0.000 0.318 186 G C -0.854 174.089 174.900 0.072 0.000 1.146 186 G CA -0.435 44.701 45.100 0.061 0.000 0.882 186 G HN 0.566 nan 8.290 nan 0.000 0.501 187 I N 0.935 121.563 120.570 0.097 0.000 2.533 187 I HA 0.475 4.644 4.170 -0.001 0.000 0.290 187 I C 0.503 176.665 176.117 0.074 0.000 1.056 187 I CA -0.512 60.851 61.300 0.105 0.000 1.057 187 I CB 1.430 39.525 38.000 0.159 0.000 1.240 187 I HN 0.599 nan 8.210 nan 0.000 0.423 188 G N 6.177 115.001 108.800 0.041 0.000 2.432 188 G HA2 0.715 4.675 3.960 -0.001 0.000 0.331 188 G HA3 0.715 4.675 3.960 -0.001 0.000 0.331 188 G C -0.874 174.045 174.900 0.033 0.000 1.170 188 G CA -0.363 44.736 45.100 -0.002 0.000 0.943 188 G HN 0.317 nan 8.290 nan 0.000 0.483 189 I N 1.003 121.585 120.570 0.019 0.000 2.378 189 I HA 0.369 4.538 4.170 -0.001 0.000 0.291 189 I C -0.091 176.049 176.117 0.038 0.000 0.992 189 I CA -0.902 60.429 61.300 0.051 0.000 1.154 189 I CB 1.788 39.832 38.000 0.073 0.000 1.315 189 I HN 0.431 nan 8.210 nan 0.000 0.448 190 K N 8.471 128.903 120.400 0.054 0.000 2.414 190 K HA 0.505 4.824 4.320 -0.001 0.000 0.251 190 K C -2.664 173.984 176.600 0.081 0.000 1.037 190 K CA -1.272 55.049 56.287 0.056 0.000 0.980 190 K CB 1.169 33.696 32.500 0.045 0.000 1.280 190 K HN 0.257 nan 8.250 nan 0.000 0.451 191 P HA 0.279 nan 4.420 nan 0.000 0.296 191 P C -1.208 176.166 177.300 0.122 0.000 1.306 191 P CA -0.663 62.499 63.100 0.102 0.000 0.818 191 P CB 1.758 33.506 31.700 0.079 0.000 0.969 192 V N 2.318 122.340 119.914 0.181 0.000 2.623 192 V HA 0.532 4.651 4.120 -0.001 0.000 0.304 192 V C 0.009 176.312 176.094 0.348 0.000 1.054 192 V CA -0.390 62.061 62.300 0.252 0.000 0.882 192 V CB 1.918 33.909 31.823 0.279 0.000 1.002 192 V HN 0.773 nan 8.190 nan 0.000 0.424 193 S N 2.206 118.023 115.700 0.195 0.000 2.638 193 S HA 0.527 4.996 4.470 -0.001 0.000 0.302 193 S C 0.671 174.867 174.600 -0.673 0.000 1.096 193 S CA -0.440 57.679 58.200 -0.135 0.000 0.953 193 S CB 2.279 65.395 63.200 -0.140 0.000 1.107 193 S HN 0.766 nan 8.310 nan 0.000 0.503 194 E N 0.648 120.003 120.200 -1.408 0.000 2.072 194 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 194 E C 1.477 177.665 176.600 -0.685 0.000 0.985 194 E CA 1.256 56.663 56.400 -1.654 0.000 0.801 194 E CB -0.150 28.608 29.700 -1.570 0.000 0.750 194 E HN 0.817 nan 8.360 nan 0.000 0.452 195 E N -0.353 119.570 120.200 -0.462 0.000 2.051 195 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 195 E C 2.051 178.508 176.600 -0.239 0.000 0.991 195 E CA 0.977 57.204 56.400 -0.289 0.000 0.799 195 E CB -0.233 29.336 29.700 -0.218 0.000 0.748 195 E HN 0.389 nan 8.360 nan 0.000 0.449 196 G N 0.390 109.080 108.800 -0.184 0.000 2.402 196 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 196 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 196 G C 1.631 176.514 174.900 -0.028 0.000 1.162 196 G CA 1.253 46.295 45.100 -0.096 0.000 0.777 196 G HN 0.176 nan 8.290 nan 0.000 0.539 197 T N 1.250 115.800 114.554 -0.006 0.000 2.737 197 T HA -0.087 4.262 4.350 -0.001 0.000 0.265 197 T C 2.874 177.523 174.700 -0.084 0.000 1.038 197 T CA 1.507 63.637 62.100 0.049 0.000 1.144 197 T CB -0.304 68.626 68.868 0.104 0.000 0.866 197 T HN 0.254 nan 8.240 nan 0.000 0.434 198 S N 1.768 117.379 115.700 -0.148 0.000 2.359 198 S HA -0.191 4.279 4.470 -0.001 0.000 0.224 198 S C 2.202 176.742 174.600 -0.101 0.000 1.035 198 S CA 1.565 59.686 58.200 -0.131 0.000 1.018 198 S CB -0.320 62.785 63.200 -0.159 0.000 0.876 198 S HN 0.658 nan 8.310 nan 0.000 0.448 199 R N 1.097 121.496 120.500 -0.168 0.000 2.096 199 R HA 0.062 4.402 4.340 -0.001 0.000 0.235 199 R C 2.249 178.560 176.300 0.018 0.000 1.127 199 R CA 0.966 56.937 56.100 -0.215 0.000 0.968 199 R CB -0.646 29.251 30.300 -0.673 0.000 0.861 199 R HN 0.319 nan 8.270 nan 0.000 0.440 200 L N 1.613 122.886 121.223 0.083 0.000 2.005 200 L HA -0.068 4.271 4.340 -0.001 0.000 0.207 200 L C 2.219 179.170 176.870 0.134 0.000 1.072 200 L CA 1.580 56.589 54.840 0.282 0.000 0.744 200 L CB -0.547 41.695 42.059 0.305 0.000 0.895 200 L HN 0.156 nan 8.230 nan 0.000 0.433 201 V N 0.639 120.554 119.914 0.002 0.000 2.407 201 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 201 V C 2.838 178.844 176.094 -0.146 0.000 1.055 201 V CA 1.873 64.102 62.300 -0.117 0.000 1.049 201 V CB -0.804 30.898 31.823 -0.203 0.000 0.662 201 V HN 0.502 nan 8.190 nan 0.000 0.455 202 R N 0.423 120.891 120.500 -0.053 0.000 2.083 202 R HA -0.194 4.146 4.340 -0.001 0.000 0.237 202 R C 2.315 178.553 176.300 -0.103 0.000 1.137 202 R CA 1.824 57.920 56.100 -0.007 0.000 0.951 202 R CB -0.473 29.883 30.300 0.094 0.000 0.851 202 R HN 0.476 nan 8.270 nan 0.000 0.434 203 A N 0.599 123.384 122.820 -0.058 0.000 1.933 203 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 203 A C 2.340 179.595 177.584 -0.549 0.000 1.175 203 A CA 1.695 53.614 52.037 -0.198 0.000 0.628 203 A CB -0.720 18.325 19.000 0.075 0.000 0.814 203 A HN 0.567 nan 8.150 nan 0.000 0.444 204 A N -0.100 122.258 122.820 -0.770 0.000 1.902 204 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 204 A C 2.130 179.322 177.584 -0.654 0.000 1.181 204 A CA 1.514 52.782 52.037 -1.282 0.000 0.623 204 A CB -0.547 17.994 19.000 -0.766 0.000 0.818 204 A HN 0.495 nan 8.150 nan 0.000 0.443 205 I N -0.296 119.981 120.570 -0.489 0.000 2.252 205 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 205 I C 1.848 177.723 176.117 -0.404 0.000 1.102 205 I CA 1.306 62.312 61.300 -0.489 0.000 1.385 205 I CB -0.493 37.033 38.000 -0.791 0.000 1.064 205 I HN 0.231 nan 8.210 nan 0.000 0.414 206 D N 0.306 120.498 120.400 -0.346 0.000 2.133 206 D HA -0.264 4.375 4.640 -0.001 0.000 0.195 206 D C 1.921 178.191 176.300 -0.051 0.000 0.997 206 D CA 1.543 55.456 54.000 -0.145 0.000 0.840 206 D CB -0.394 40.358 40.800 -0.079 0.000 0.947 206 D HN 0.399 nan 8.370 nan 0.000 0.452 207 Y N 1.245 121.446 120.300 -0.164 0.000 2.200 207 Y HA -0.161 4.389 4.550 -0.001 0.000 0.290 207 Y C 2.294 178.262 175.900 0.113 0.000 1.137 207 Y CA 1.798 59.936 58.100 0.063 0.000 1.163 207 Y CB -0.150 38.364 38.460 0.089 0.000 0.988 207 Y HN -0.047 nan 8.280 nan 0.000 0.518 208 A N 0.485 123.402 122.820 0.161 0.000 1.902 208 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 208 A C 2.235 179.832 177.584 0.022 0.000 1.181 208 A CA 1.984 54.088 52.037 0.112 0.000 0.623 208 A CB -1.082 17.930 19.000 0.020 0.000 0.818 208 A HN 0.598 nan 8.150 nan 0.000 0.443 209 I N -0.837 119.713 120.570 -0.034 0.000 2.142 209 I HA -0.248 3.921 4.170 -0.001 0.000 0.240 209 I C 2.618 178.696 176.117 -0.066 0.000 1.078 209 I CA 1.806 63.085 61.300 -0.035 0.000 1.343 209 I CB -0.355 37.629 38.000 -0.025 0.000 1.046 209 I HN 0.494 nan 8.210 nan 0.000 0.405 210 E N 0.351 120.480 120.200 -0.118 0.000 2.153 210 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 210 E C 1.361 177.688 176.600 -0.456 0.000 0.988 210 E CA 1.431 57.673 56.400 -0.263 0.000 0.811 210 E CB 0.045 29.560 29.700 -0.308 0.000 0.746 210 E HN 0.625 nan 8.360 nan 0.000 0.466 211 H N -1.754 117.182 119.070 -0.223 0.000 2.549 211 H HA 0.277 4.832 4.556 -0.001 0.000 0.279 211 H C 0.738 176.022 175.328 -0.073 0.000 1.018 211 H CA 0.464 56.397 56.048 -0.193 0.000 1.175 211 H CB 1.205 30.741 29.762 -0.378 0.000 1.485 211 H HN 0.277 nan 8.280 nan 0.000 0.543 212 G N 1.568 110.376 108.800 0.014 0.000 2.249 212 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.273 212 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.273 212 G C 0.025 174.965 174.900 0.067 0.000 1.036 212 G CA -0.257 44.863 45.100 0.034 0.000 0.824 212 G HN 0.158 nan 8.290 nan 0.000 0.504 213 R N -0.219 120.338 120.500 0.095 0.000 2.490 213 R HA 0.303 4.642 4.340 -0.001 0.000 0.280 213 R C 1.388 177.737 176.300 0.081 0.000 1.077 213 R CA -0.473 55.697 56.100 0.117 0.000 1.065 213 R CB 0.737 31.149 30.300 0.187 0.000 1.003 213 R HN 0.178 nan 8.270 nan 0.000 0.470 214 K N 0.515 120.960 120.400 0.074 0.000 2.296 214 K HA 0.003 4.322 4.320 -0.001 0.000 0.200 214 K C 0.590 177.222 176.600 0.053 0.000 1.048 214 K CA 0.717 57.039 56.287 0.058 0.000 0.966 214 K CB 0.173 32.703 32.500 0.050 0.000 0.754 214 K HN 0.712 nan 8.250 nan 0.000 0.466 215 S N -1.134 114.597 115.700 0.052 0.000 2.588 215 S HA 0.476 4.945 4.470 -0.001 0.000 0.269 215 S C -0.912 173.701 174.600 0.023 0.000 1.157 215 S CA -1.032 57.184 58.200 0.027 0.000 0.824 215 S CB 2.107 65.314 63.200 0.011 0.000 1.126 215 S HN -0.183 nan 8.310 nan 0.000 0.464 216 V N 1.595 121.493 119.914 -0.027 0.000 2.483 216 V HA 0.620 4.739 4.120 -0.001 0.000 0.297 216 V C -0.484 175.563 176.094 -0.080 0.000 1.027 216 V CA -0.381 61.889 62.300 -0.050 0.000 0.855 216 V CB 1.763 33.517 31.823 -0.115 0.000 0.995 216 V HN 1.029 nan 8.190 nan 0.000 0.424 217 T N 6.417 120.950 114.554 -0.034 0.000 2.758 217 T HA 0.559 4.908 4.350 -0.001 0.000 0.285 217 T C -0.184 174.446 174.700 -0.117 0.000 0.981 217 T CA -0.293 61.766 62.100 -0.068 0.000 0.965 217 T CB 0.731 69.657 68.868 0.096 0.000 0.927 217 T HN 0.363 nan 8.240 nan 0.000 0.448 218 L N 3.952 125.097 121.223 -0.130 0.000 2.315 218 L HA 0.433 4.772 4.340 -0.001 0.000 0.283 218 L C -0.201 176.699 176.870 0.050 0.000 1.089 218 L CA -0.710 54.123 54.840 -0.012 0.000 0.833 218 L CB 0.609 42.573 42.059 -0.158 0.000 1.170 218 L HN 0.319 nan 8.230 nan 0.000 0.442 219 V N 3.367 123.258 119.914 -0.039 0.000 2.398 219 V HA 0.500 4.619 4.120 -0.001 0.000 0.286 219 V C -0.416 175.606 176.094 -0.119 0.000 1.026 219 V CA -0.546 61.606 62.300 -0.247 0.000 0.868 219 V CB 1.180 32.614 31.823 -0.648 0.000 0.982 219 V HN 0.942 nan 8.190 nan 0.000 0.443 220 H N 2.345 121.338 119.070 -0.129 0.000 2.981 220 H HA 0.723 5.278 4.556 -0.001 0.000 0.327 220 H C -0.822 174.469 175.328 -0.060 0.000 1.342 220 H CA -1.222 54.760 56.048 -0.110 0.000 1.123 220 H CB 1.662 31.425 29.762 0.002 0.000 1.851 220 H HN 0.313 nan 8.280 nan 0.000 0.531 221 K N 0.872 121.261 120.400 -0.018 0.000 3.122 221 K HA 0.358 4.677 4.320 -0.001 0.000 0.193 221 K C 0.863 177.517 176.600 0.090 0.000 1.141 221 K CA 0.132 56.403 56.287 -0.027 0.000 0.975 221 K CB -0.106 32.368 32.500 -0.044 0.000 1.173 221 K HN 0.876 nan 8.250 nan 0.000 0.546 222 G N 0.829 109.835 108.800 0.342 0.000 2.679 222 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.212 222 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.212 222 G C 0.949 175.897 174.900 0.081 0.000 1.137 222 G CA 0.515 45.754 45.100 0.233 0.000 0.787 222 G HN 0.602 nan 8.290 nan 0.000 0.534 223 N N 0.926 119.671 118.700 0.074 0.000 2.250 223 N HA -0.035 4.705 4.740 -0.001 0.000 0.181 223 N C 1.725 177.215 175.510 -0.034 0.000 1.017 223 N CA 0.816 53.878 53.050 0.019 0.000 0.866 223 N CB -0.208 38.297 38.487 0.031 0.000 0.985 223 N HN 0.255 nan 8.380 nan 0.000 0.429 224 I N -0.268 120.282 120.570 -0.033 0.000 2.628 224 I HA 0.140 4.309 4.170 -0.001 0.000 0.255 224 I C 0.358 176.418 176.117 -0.096 0.000 1.119 224 I CA 0.594 61.859 61.300 -0.057 0.000 1.448 224 I CB -0.617 37.363 38.000 -0.033 0.000 1.133 224 I HN 0.081 nan 8.210 nan 0.000 0.438 225 M N 1.089 120.642 119.600 -0.079 0.000 2.628 225 M HA 0.211 4.691 4.480 -0.001 0.000 0.327 225 M C 1.150 177.365 176.300 -0.142 0.000 1.223 225 M CA 0.065 55.303 55.300 -0.103 0.000 1.221 225 M CB 0.770 33.344 32.600 -0.044 0.000 1.202 225 M HN -0.069 nan 8.290 nan 0.000 0.473 226 K N 0.995 121.205 120.400 -0.317 0.000 2.057 226 K HA -0.026 4.293 4.320 -0.001 0.000 0.206 226 K C 0.709 177.172 176.600 -0.228 0.000 1.050 226 K CA 1.453 57.507 56.287 -0.390 0.000 0.935 226 K CB 0.062 32.133 32.500 -0.715 0.000 0.715 226 K HN 0.518 nan 8.250 nan 0.000 0.439 227 F N 0.452 120.374 119.950 -0.046 0.000 2.765 227 F HA 0.026 4.552 4.527 -0.002 0.000 0.302 227 F C 2.012 177.782 175.800 -0.050 0.000 1.111 227 F CA 0.057 58.018 58.000 -0.064 0.000 1.359 227 F CB 0.151 39.145 39.000 -0.010 0.000 1.097 227 F HN 0.142 nan 8.300 nan 0.000 0.577 228 T N -3.594 111.021 114.554 0.102 0.000 3.393 228 T HA 0.074 4.423 4.350 -0.001 0.000 0.231 228 T C 1.509 176.258 174.700 0.081 0.000 0.983 228 T CA -0.033 62.139 62.100 0.119 0.000 1.272 228 T CB -0.265 68.671 68.868 0.112 0.000 1.214 228 T HN 0.021 nan 8.240 nan 0.000 0.368 229 E N 1.473 121.698 120.200 0.042 0.000 2.107 229 E HA 0.040 4.389 4.350 -0.001 0.000 0.191 229 E C 2.385 179.016 176.600 0.052 0.000 0.982 229 E CA 1.038 57.473 56.400 0.058 0.000 0.809 229 E CB -0.469 29.251 29.700 0.033 0.000 0.756 229 E HN 0.659 nan 8.360 nan 0.000 0.459 230 G N 1.575 110.358 108.800 -0.030 0.000 2.402 230 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.216 230 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.216 230 G C 1.752 176.515 174.900 -0.228 0.000 1.162 230 G CA 0.886 45.911 45.100 -0.124 0.000 0.777 230 G HN 0.331 nan 8.290 nan 0.000 0.539 231 A N 0.492 123.130 122.820 -0.303 0.000 1.933 231 A HA 0.048 4.367 4.320 -0.001 0.000 0.218 231 A C 2.144 179.296 177.584 -0.721 0.000 1.175 231 A CA 1.543 53.089 52.037 -0.817 0.000 0.628 231 A CB -0.573 17.709 19.000 -1.196 0.000 0.814 231 A HN 0.428 nan 8.150 nan 0.000 0.444 232 F N 0.952 120.723 119.950 -0.298 0.000 2.095 232 F HA -0.227 4.299 4.527 -0.002 0.000 0.298 232 F C 2.266 178.004 175.800 -0.103 0.000 1.104 232 F CA 2.444 60.454 58.000 0.017 0.000 1.232 232 F CB -0.109 38.916 39.000 0.042 0.000 0.987 232 F HN 0.229 nan 8.300 nan 0.000 0.475 233 K N 0.312 120.652 120.400 -0.100 0.000 2.032 233 K HA -0.234 4.085 4.320 -0.001 0.000 0.209 233 K C 1.839 178.274 176.600 -0.275 0.000 1.048 233 K CA 1.908 58.004 56.287 -0.319 0.000 0.927 233 K CB -0.383 31.772 32.500 -0.575 0.000 0.712 233 K HN 0.304 nan 8.250 nan 0.000 0.441 234 N N 0.284 118.859 118.700 -0.207 0.000 2.142 234 N HA -0.151 4.588 4.740 -0.001 0.000 0.186 234 N C 1.653 177.148 175.510 -0.025 0.000 1.023 234 N CA 1.127 54.123 53.050 -0.089 0.000 0.852 234 N CB -0.427 37.944 38.487 -0.193 0.000 0.998 234 N HN 0.362 nan 8.380 nan 0.000 0.424 235 W N 1.410 122.646 121.300 -0.107 0.000 2.363 235 W HA 0.062 4.721 4.660 -0.002 0.000 0.296 235 W C 2.442 178.833 176.519 -0.214 0.000 1.212 235 W CA 0.989 58.252 57.345 -0.136 0.000 1.260 235 W CB -1.374 28.002 29.460 -0.141 0.000 1.131 235 W HN 0.111 nan 8.180 nan 0.000 0.530 236 G N -1.022 107.674 108.800 -0.174 0.000 2.402 236 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.216 236 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.216 236 G C 1.305 176.098 174.900 -0.179 0.000 1.162 236 G CA 0.786 45.689 45.100 -0.328 0.000 0.777 236 G HN 0.141 nan 8.290 nan 0.000 0.539 237 Y N 1.124 121.373 120.300 -0.086 0.000 2.181 237 Y HA -0.009 4.540 4.550 -0.002 0.000 0.288 237 Y C 2.839 178.732 175.900 -0.012 0.000 1.146 237 Y CA 1.199 59.270 58.100 -0.048 0.000 1.164 237 Y CB -0.402 38.034 38.460 -0.040 0.000 0.982 237 Y HN 0.323 nan 8.280 nan 0.000 0.515 238 E N -0.192 120.112 120.200 0.172 0.000 2.077 238 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 238 E C 2.174 178.830 176.600 0.094 0.000 0.989 238 E CA 1.293 57.768 56.400 0.125 0.000 0.800 238 E CB -0.447 29.340 29.700 0.145 0.000 0.746 238 E HN 0.365 nan 8.360 nan 0.000 0.452 239 L N 0.824 122.093 121.223 0.077 0.000 2.017 239 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 239 L C 2.335 179.287 176.870 0.136 0.000 1.073 239 L CA 1.864 56.746 54.840 0.071 0.000 0.745 239 L CB -0.391 41.689 42.059 0.034 0.000 0.894 239 L HN 0.080 nan 8.230 nan 0.000 0.432 240 A N -0.466 122.431 122.820 0.128 0.000 1.892 240 A HA -0.306 4.013 4.320 -0.001 0.000 0.218 240 A C 2.147 179.847 177.584 0.193 0.000 1.188 240 A CA 2.322 54.466 52.037 0.178 0.000 0.631 240 A CB -0.778 18.282 19.000 0.100 0.000 0.822 240 A HN 0.666 nan 8.150 nan 0.000 0.447 241 E N -1.084 119.192 120.200 0.126 0.000 2.072 241 E HA -0.145 4.205 4.350 -0.001 0.000 0.190 241 E C 2.141 178.775 176.600 0.056 0.000 0.982 241 E CA 1.239 57.690 56.400 0.085 0.000 0.803 241 E CB -0.078 29.655 29.700 0.055 0.000 0.755 241 E HN 0.503 nan 8.360 nan 0.000 0.453 242 K N 1.080 121.507 120.400 0.045 0.000 2.026 242 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 242 K C 1.543 178.111 176.600 -0.053 0.000 1.048 242 K CA 1.372 57.661 56.287 0.003 0.000 0.929 242 K CB 0.206 32.709 32.500 0.005 0.000 0.713 242 K HN 0.063 nan 8.250 nan 0.000 0.439 243 E N -2.037 118.112 120.200 -0.085 0.000 2.460 243 E HA 0.019 4.368 4.350 -0.001 0.000 0.200 243 E C -0.095 176.104 176.600 -0.669 0.000 1.011 243 E CA 0.284 56.469 56.400 -0.358 0.000 0.912 243 E CB 0.544 29.974 29.700 -0.451 0.000 0.953 243 E HN 0.316 nan 8.360 nan 0.000 0.494 244 Y N -0.713 119.589 120.300 0.004 0.000 2.712 244 Y HA 0.295 4.844 4.550 -0.002 0.000 0.250 244 Y C 1.671 177.585 175.900 0.024 0.000 1.101 244 Y CA -0.541 57.565 58.100 0.010 0.000 1.118 244 Y CB 0.719 39.182 38.460 0.005 0.000 1.203 244 Y HN 0.011 nan 8.280 nan 0.000 0.587 245 G N 0.829 109.684 108.800 0.091 0.000 2.475 245 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.220 245 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.220 245 G C 1.424 176.379 174.900 0.092 0.000 1.125 245 G CA 1.677 46.827 45.100 0.083 0.000 0.755 245 G HN 0.523 nan 8.290 nan 0.000 0.565 246 D N -0.095 120.352 120.400 0.078 0.000 2.289 246 D HA -0.009 4.631 4.640 -0.001 0.000 0.207 246 D C 1.722 178.080 176.300 0.097 0.000 0.966 246 D CA 0.564 54.609 54.000 0.076 0.000 0.868 246 D CB -0.097 40.732 40.800 0.048 0.000 0.943 246 D HN 0.163 nan 8.370 nan 0.000 0.514 247 K N 0.622 121.099 120.400 0.128 0.000 2.353 247 K HA 0.177 4.496 4.320 -0.001 0.000 0.195 247 K C 0.782 177.462 176.600 0.134 0.000 1.031 247 K CA 0.039 56.406 56.287 0.132 0.000 1.079 247 K CB 1.809 34.408 32.500 0.164 0.000 0.857 247 K HN 0.290 nan 8.250 nan 0.000 0.535 248 V N -2.438 117.570 119.914 0.157 0.000 3.102 248 V HA 0.674 4.793 4.120 -0.001 0.000 0.312 248 V C -1.381 174.854 176.094 0.235 0.000 1.135 248 V CA -1.271 61.129 62.300 0.168 0.000 1.022 248 V CB 2.275 34.175 31.823 0.129 0.000 1.056 248 V HN -0.005 nan 8.190 nan 0.000 0.436 249 F N 2.799 122.810 119.950 0.101 0.000 2.539 249 F HA 0.767 5.294 4.527 -0.001 0.000 0.328 249 F C 0.129 176.027 175.800 0.164 0.000 1.148 249 F CA 0.299 58.377 58.000 0.130 0.000 0.940 249 F CB 1.680 40.763 39.000 0.139 0.000 1.194 249 F HN 1.055 nan 8.300 nan 0.000 0.438 250 T N 1.341 115.675 114.554 -0.367 0.000 2.944 250 T HA 0.208 4.557 4.350 -0.001 0.000 0.284 250 T C 0.396 174.962 174.700 -0.224 0.000 1.010 250 T CA -0.394 61.607 62.100 -0.165 0.000 1.025 250 T CB 1.075 69.905 68.868 -0.063 0.000 1.079 250 T HN 0.680 nan 8.240 nan 0.000 0.516 251 W N 0.578 121.699 121.300 -0.297 0.000 2.584 251 W HA 0.314 4.973 4.660 -0.002 0.000 0.264 251 W C 2.571 178.841 176.519 -0.415 0.000 1.264 251 W CA 0.078 57.262 57.345 -0.267 0.000 1.306 251 W CB -1.321 28.074 29.460 -0.109 0.000 1.110 251 W HN 0.965 nan 8.180 nan 0.000 0.606 252 A N -0.007 122.454 122.820 -0.599 0.000 1.898 252 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 252 A C 1.922 179.362 177.584 -0.240 0.000 1.181 252 A CA 1.577 53.325 52.037 -0.481 0.000 0.620 252 A CB -0.637 18.004 19.000 -0.598 0.000 0.819 252 A HN 0.350 nan 8.150 nan 0.000 0.442 253 Q N -2.001 117.630 119.800 -0.281 0.000 2.119 253 Q HA -0.187 4.152 4.340 -0.001 0.000 0.201 253 Q C 1.967 177.871 176.000 -0.160 0.000 0.972 253 Q CA 1.726 57.383 55.803 -0.243 0.000 0.847 253 Q CB -0.362 28.143 28.738 -0.389 0.000 0.903 253 Q HN 0.856 nan 8.270 nan 0.000 0.433 254 Y N 1.779 121.902 120.300 -0.295 0.000 2.165 254 Y HA -0.289 4.260 4.550 -0.002 0.000 0.286 254 Y C 1.560 177.414 175.900 -0.078 0.000 1.155 254 Y CA 1.597 59.655 58.100 -0.069 0.000 1.164 254 Y CB 0.068 38.514 38.460 -0.023 0.000 0.978 254 Y HN 0.103 nan 8.280 nan 0.000 0.513 255 D N -0.090 120.398 120.400 0.146 0.000 2.092 255 D HA -0.181 4.459 4.640 -0.001 0.000 0.193 255 D C 2.243 178.534 176.300 -0.014 0.000 0.994 255 D CA 1.689 55.732 54.000 0.072 0.000 0.828 255 D CB -0.252 40.553 40.800 0.007 0.000 0.963 255 D HN 0.370 nan 8.370 nan 0.000 0.450 256 R N 0.069 120.544 120.500 -0.042 0.000 2.073 256 R HA -0.040 4.299 4.340 -0.001 0.000 0.234 256 R C 2.576 178.841 176.300 -0.059 0.000 1.134 256 R CA 0.802 56.875 56.100 -0.046 0.000 0.952 256 R CB -0.321 29.951 30.300 -0.046 0.000 0.850 256 R HN 0.262 nan 8.270 nan 0.000 0.433 257 I N 0.671 121.192 120.570 -0.082 0.000 2.179 257 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 257 I C 2.670 178.705 176.117 -0.138 0.000 1.088 257 I CA 1.328 62.569 61.300 -0.099 0.000 1.357 257 I CB -0.577 37.359 38.000 -0.106 0.000 1.051 257 I HN 0.214 nan 8.210 nan 0.000 0.409 258 A N 0.503 123.198 122.820 -0.209 0.000 1.917 258 A HA -0.299 4.020 4.320 -0.001 0.000 0.219 258 A C 2.360 179.893 177.584 -0.085 0.000 1.182 258 A CA 2.238 54.166 52.037 -0.182 0.000 0.633 258 A CB -0.745 18.156 19.000 -0.166 0.000 0.819 258 A HN 0.585 nan 8.150 nan 0.000 0.448 259 E N -0.387 119.778 120.200 -0.058 0.000 2.047 259 E HA -0.243 4.107 4.350 -0.001 0.000 0.191 259 E C 2.068 178.647 176.600 -0.034 0.000 0.987 259 E CA 1.383 57.763 56.400 -0.034 0.000 0.799 259 E CB -0.266 29.419 29.700 -0.024 0.000 0.752 259 E HN 0.763 nan 8.360 nan 0.000 0.449 260 E N -0.251 119.925 120.200 -0.039 0.000 2.072 260 E HA -0.174 4.175 4.350 -0.001 0.000 0.190 260 E C 1.588 178.168 176.600 -0.035 0.000 0.982 260 E CA 1.127 57.508 56.400 -0.032 0.000 0.803 260 E CB 0.186 29.868 29.700 -0.029 0.000 0.755 260 E HN 0.349 nan 8.360 nan 0.000 0.453 261 Q N -0.779 118.992 119.800 -0.048 0.000 2.164 261 Q HA 0.295 4.634 4.340 -0.001 0.000 0.226 261 Q C 0.103 176.070 176.000 -0.055 0.000 0.813 261 Q CA 0.146 55.921 55.803 -0.047 0.000 0.978 261 Q CB 2.109 30.818 28.738 -0.049 0.000 1.149 261 Q HN 0.283 nan 8.270 nan 0.000 0.489 262 G N 1.190 109.951 108.800 -0.065 0.000 2.603 262 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.686 262 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.686 262 G C -0.447 174.392 174.900 -0.101 0.000 1.286 262 G CA -0.614 44.448 45.100 -0.063 0.000 0.871 262 G HN 0.017 nan 8.290 nan 0.000 0.568 263 K N 0.016 120.370 120.400 -0.076 0.000 2.243 263 K HA 0.156 4.475 4.320 -0.001 0.000 0.201 263 K C 1.886 178.440 176.600 -0.077 0.000 1.051 263 K CA 1.467 57.702 56.287 -0.086 0.000 0.970 263 K CB -0.034 32.468 32.500 0.004 0.000 0.755 263 K HN 0.439 nan 8.250 nan 0.000 0.465 264 D N 0.869 121.238 120.400 -0.050 0.000 2.144 264 D HA -0.106 4.533 4.640 -0.001 0.000 0.199 264 D C 1.801 178.066 176.300 -0.057 0.000 0.984 264 D CA 1.467 55.445 54.000 -0.036 0.000 0.834 264 D CB -0.113 40.672 40.800 -0.026 0.000 0.955 264 D HN 0.195 nan 8.370 nan 0.000 0.465 265 A N 1.096 123.868 122.820 -0.080 0.000 1.873 265 A HA -0.012 4.308 4.320 -0.001 0.000 0.215 265 A C 2.329 179.835 177.584 -0.130 0.000 1.186 265 A CA 2.110 54.095 52.037 -0.086 0.000 0.616 265 A CB -0.673 18.279 19.000 -0.080 0.000 0.823 265 A HN 0.230 nan 8.150 nan 0.000 0.442 266 A N 0.367 123.038 122.820 -0.248 0.000 1.902 266 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 266 A C 1.917 179.349 177.584 -0.254 0.000 1.181 266 A CA 1.728 53.472 52.037 -0.488 0.000 0.623 266 A CB -0.620 17.655 19.000 -1.210 0.000 0.818 266 A HN 0.555 nan 8.150 nan 0.000 0.443 267 N N -0.128 118.530 118.700 -0.069 0.000 2.188 267 N HA -0.155 4.585 4.740 -0.001 0.000 0.184 267 N C 1.675 177.199 175.510 0.022 0.000 1.018 267 N CA 1.629 54.748 53.050 0.115 0.000 0.858 267 N CB -0.331 38.214 38.487 0.097 0.000 0.989 267 N HN 0.707 nan 8.380 nan 0.000 0.426 268 K N 1.052 121.434 120.400 -0.030 0.000 2.057 268 K HA 0.010 4.329 4.320 -0.001 0.000 0.206 268 K C 1.949 178.496 176.600 -0.089 0.000 1.050 268 K CA 1.234 57.493 56.287 -0.047 0.000 0.935 268 K CB -0.075 32.399 32.500 -0.042 0.000 0.715 268 K HN 0.074 nan 8.250 nan 0.000 0.439 269 A N 0.950 123.705 122.820 -0.107 0.000 1.930 269 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 269 A C 2.118 179.400 177.584 -0.503 0.000 1.175 269 A CA 1.649 53.580 52.037 -0.177 0.000 0.627 269 A CB -0.626 18.356 19.000 -0.031 0.000 0.815 269 A HN 0.593 nan 8.150 nan 0.000 0.443 270 Q N -0.276 119.237 119.800 -0.478 0.000 2.079 270 Q HA -0.133 4.207 4.340 -0.001 0.000 0.200 270 Q C 2.152 177.951 176.000 -0.334 0.000 0.974 270 Q CA 1.806 57.206 55.803 -0.672 0.000 0.840 270 Q CB -0.156 28.614 28.738 0.054 0.000 0.898 270 Q HN 0.566 nan 8.270 nan 0.000 0.430 271 S N 0.718 116.326 115.700 -0.154 0.000 2.382 271 S HA -0.155 4.315 4.470 -0.001 0.000 0.228 271 S C 1.579 176.117 174.600 -0.102 0.000 1.027 271 S CA 1.447 59.597 58.200 -0.084 0.000 0.991 271 S CB -0.159 63.017 63.200 -0.040 0.000 0.823 271 S HN 0.447 nan 8.310 nan 0.000 0.469 272 E N 1.201 121.321 120.200 -0.133 0.000 2.106 272 E HA -0.039 4.310 4.350 -0.001 0.000 0.192 272 E C 2.336 178.870 176.600 -0.110 0.000 0.984 272 E CA 0.876 57.215 56.400 -0.101 0.000 0.806 272 E CB -0.221 29.427 29.700 -0.087 0.000 0.750 272 E HN 0.503 nan 8.360 nan 0.000 0.458 273 A N 1.506 124.202 122.820 -0.207 0.000 1.933 273 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 273 A C 1.917 179.464 177.584 -0.061 0.000 1.175 273 A CA 1.425 53.370 52.037 -0.153 0.000 0.628 273 A CB -0.335 18.466 19.000 -0.332 0.000 0.814 273 A HN 0.150 nan 8.150 nan 0.000 0.444 274 E N -0.252 119.905 120.200 -0.072 0.000 2.028 274 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 274 E C 2.311 178.908 176.600 -0.006 0.000 0.988 274 E CA 0.966 57.359 56.400 -0.012 0.000 0.799 274 E CB -0.315 29.383 29.700 -0.004 0.000 0.755 274 E HN 0.591 nan 8.360 nan 0.000 0.447 275 A N 1.189 123.998 122.820 -0.019 0.000 2.024 275 A HA -0.114 4.205 4.320 -0.001 0.000 0.220 275 A C 2.205 179.787 177.584 -0.003 0.000 1.164 275 A CA 1.606 53.638 52.037 -0.010 0.000 0.643 275 A CB -0.444 18.546 19.000 -0.016 0.000 0.806 275 A HN 0.274 nan 8.150 nan 0.000 0.451 276 A N -1.891 120.926 122.820 -0.004 0.000 2.251 276 A HA 0.429 4.748 4.320 -0.001 0.000 0.209 276 A C 1.717 179.313 177.584 0.020 0.000 1.187 276 A CA 1.081 53.123 52.037 0.007 0.000 0.823 276 A CB -0.928 18.077 19.000 0.008 0.000 0.846 276 A HN 1.865 nan 8.150 nan 0.000 0.486 277 G N -0.394 108.419 108.800 0.021 0.000 2.148 277 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.254 277 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.254 277 G C 0.054 174.982 174.900 0.046 0.000 0.981 277 G CA 0.323 45.441 45.100 0.031 0.000 0.670 277 G HN 0.391 nan 8.290 nan 0.000 0.528 278 K N 0.296 120.731 120.400 0.058 0.000 2.270 278 K HA 0.443 4.762 4.320 -0.001 0.000 0.276 278 K C 0.942 177.602 176.600 0.099 0.000 1.023 278 K CA -0.538 55.804 56.287 0.093 0.000 0.955 278 K CB 0.966 33.547 32.500 0.134 0.000 0.975 278 K HN 0.350 nan 8.250 nan 0.000 0.471 279 I N 3.959 124.588 120.570 0.098 0.000 2.416 279 I HA 0.047 4.217 4.170 -0.001 0.000 0.288 279 I C 0.492 176.679 176.117 0.118 0.000 1.051 279 I CA -0.510 60.838 61.300 0.079 0.000 1.375 279 I CB 0.507 38.528 38.000 0.036 0.000 1.407 279 I HN 0.193 nan 8.210 nan 0.000 0.516 280 I N 7.256 127.897 120.570 0.118 0.000 2.471 280 I HA 0.154 4.323 4.170 -0.001 0.000 0.286 280 I C 0.218 176.349 176.117 0.024 0.000 1.079 280 I CA -0.164 61.228 61.300 0.153 0.000 1.398 280 I CB 0.709 38.806 38.000 0.163 0.000 1.403 280 I HN 0.297 nan 8.210 nan 0.000 0.530 281 I N 7.521 128.105 120.570 0.024 0.000 2.328 281 I HA 0.298 4.467 4.170 -0.001 0.000 0.287 281 I C 0.432 176.470 176.117 -0.132 0.000 1.012 281 I CA -0.485 60.794 61.300 -0.035 0.000 1.195 281 I CB 0.643 38.682 38.000 0.066 0.000 1.350 281 I HN 0.620 nan 8.210 nan 0.000 0.464 282 K N 5.813 125.970 120.400 -0.406 0.000 2.261 282 K HA 0.781 5.100 4.320 -0.001 0.000 0.242 282 K C -1.170 175.195 176.600 -0.392 0.000 1.083 282 K CA -0.912 54.844 56.287 -0.886 0.000 0.880 282 K CB 2.513 33.837 32.500 -1.959 0.000 1.353 282 K HN 0.489 nan 8.250 nan 0.000 0.486 283 D N -0.477 119.772 120.400 -0.252 0.000 2.583 283 D HA 0.357 4.996 4.640 -0.001 0.000 0.248 283 D C -1.196 175.218 176.300 0.190 0.000 1.209 283 D CA -0.592 53.451 54.000 0.071 0.000 0.848 283 D CB 2.235 43.205 40.800 0.283 0.000 1.431 283 D HN 0.462 nan 8.370 nan 0.000 0.436 284 S N 0.071 115.841 115.700 0.118 0.000 2.540 284 S HA 0.417 4.886 4.470 -0.001 0.000 0.275 284 S C -0.126 174.353 174.600 -0.201 0.000 1.123 284 S CA -0.736 57.519 58.200 0.091 0.000 0.907 284 S CB 1.278 64.593 63.200 0.191 0.000 1.081 284 S HN 0.393 nan 8.310 nan 0.000 0.476 285 I N 2.759 123.235 120.570 -0.157 0.000 2.496 285 I HA 0.171 4.341 4.170 -0.001 0.000 0.285 285 I C 1.617 177.655 176.117 -0.131 0.000 1.080 285 I CA -0.388 60.733 61.300 -0.300 0.000 1.404 285 I CB 0.968 38.898 38.000 -0.116 0.000 1.403 285 I HN 0.911 nan 8.210 nan 0.000 0.539 286 A N 5.614 128.328 122.820 -0.175 0.000 1.915 286 A HA -0.295 4.024 4.320 -0.001 0.000 0.220 286 A C 1.928 179.546 177.584 0.056 0.000 1.198 286 A CA 2.455 54.462 52.037 -0.050 0.000 0.647 286 A CB -0.638 18.310 19.000 -0.086 0.000 0.825 286 A HN 0.911 nan 8.150 nan 0.000 0.456 287 D N 0.046 120.463 120.400 0.028 0.000 2.144 287 D HA -0.153 4.486 4.640 -0.001 0.000 0.199 287 D C 1.658 177.989 176.300 0.052 0.000 0.984 287 D CA 1.296 55.323 54.000 0.045 0.000 0.834 287 D CB -0.622 40.196 40.800 0.030 0.000 0.955 287 D HN 0.379 nan 8.370 nan 0.000 0.465 288 I N 0.080 120.686 120.570 0.060 0.000 2.252 288 I HA -0.146 4.023 4.170 -0.001 0.000 0.245 288 I C 2.317 178.484 176.117 0.084 0.000 1.102 288 I CA 0.576 61.920 61.300 0.073 0.000 1.385 288 I CB -1.157 36.898 38.000 0.093 0.000 1.064 288 I HN -0.055 nan 8.210 nan 0.000 0.414 289 F N 1.866 121.784 119.950 -0.054 0.000 2.126 289 F HA -0.199 4.328 4.527 -0.001 0.000 0.299 289 F C 2.329 178.054 175.800 -0.125 0.000 1.096 289 F CA 1.512 59.431 58.000 -0.134 0.000 1.255 289 F CB -0.373 38.504 39.000 -0.205 0.000 0.997 289 F HN -0.062 nan 8.300 nan 0.000 0.479 290 L N -0.357 120.840 121.223 -0.042 0.000 2.265 290 L HA -0.220 4.120 4.340 -0.001 0.000 0.215 290 L C 2.338 179.132 176.870 -0.127 0.000 1.117 290 L CA 1.114 55.897 54.840 -0.094 0.000 0.782 290 L CB -0.588 41.483 42.059 0.020 0.000 0.914 290 L HN 0.297 nan 8.230 nan 0.000 0.441 291 Q N -0.762 118.983 119.800 -0.092 0.000 2.134 291 Q HA -0.124 4.215 4.340 -0.001 0.000 0.195 291 Q C 2.123 178.077 176.000 -0.076 0.000 0.958 291 Q CA 0.793 56.560 55.803 -0.059 0.000 0.840 291 Q CB 0.059 28.790 28.738 -0.011 0.000 0.918 291 Q HN 0.555 nan 8.270 nan 0.000 0.467 292 Q N 0.759 120.508 119.800 -0.085 0.000 2.291 292 Q HA -0.115 4.224 4.340 -0.001 0.000 0.205 292 Q C 2.145 178.129 176.000 -0.026 0.000 0.970 292 Q CA 0.984 56.795 55.803 0.012 0.000 0.876 292 Q CB -0.240 28.624 28.738 0.211 0.000 0.935 292 Q HN 0.531 nan 8.270 nan 0.000 0.455 293 I N -2.899 117.452 120.570 -0.364 0.000 2.614 293 I HA -0.164 4.005 4.170 -0.001 0.000 0.258 293 I C 1.760 177.810 176.117 -0.111 0.000 1.189 293 I CA 1.003 62.108 61.300 -0.326 0.000 1.462 293 I CB -0.168 37.499 38.000 -0.554 0.000 1.092 293 I HN 0.097 nan 8.210 nan 0.000 0.442 294 L N 1.089 122.256 121.223 -0.093 0.000 2.221 294 L HA -0.028 4.311 4.340 -0.001 0.000 0.202 294 L C 2.838 179.695 176.870 -0.022 0.000 1.074 294 L CA 1.547 56.357 54.840 -0.050 0.000 0.795 294 L CB -0.289 41.740 42.059 -0.049 0.000 0.960 294 L HN 0.412 nan 8.230 nan 0.000 0.458 295 T N -3.169 111.381 114.554 -0.007 0.000 3.009 295 T HA -0.005 4.344 4.350 -0.001 0.000 0.258 295 T C 1.271 175.981 174.700 0.017 0.000 1.063 295 T CA 0.240 62.343 62.100 0.005 0.000 1.139 295 T CB 0.071 68.945 68.868 0.010 0.000 0.890 295 T HN 0.102 nan 8.240 nan 0.000 0.471 296 R N 1.376 121.905 120.500 0.048 0.000 2.718 296 R HA 0.306 4.646 4.340 -0.001 0.000 0.307 296 R C -2.066 174.275 176.300 0.068 0.000 1.244 296 R CA -1.411 54.709 56.100 0.033 0.000 1.348 296 R CB 1.231 31.540 30.300 0.015 0.000 1.304 296 R HN 0.263 nan 8.270 nan 0.000 0.663 297 P HA -0.202 nan 4.420 nan 0.000 0.219 297 P C 0.096 177.461 177.300 0.108 0.000 1.146 297 P CA 1.382 64.582 63.100 0.166 0.000 0.808 297 P CB 0.205 31.952 31.700 0.079 0.000 0.779 298 N N 0.382 119.087 118.700 0.008 0.000 2.519 298 N HA -0.154 4.586 4.740 -0.001 0.000 0.186 298 N C 1.343 176.789 175.510 -0.107 0.000 1.062 298 N CA 0.902 53.939 53.050 -0.023 0.000 0.910 298 N CB -1.082 37.390 38.487 -0.024 0.000 0.958 298 N HN 0.290 nan 8.380 nan 0.000 0.445 299 E N -0.735 119.289 120.200 -0.293 0.000 2.481 299 E HA 0.029 4.378 4.350 -0.001 0.000 0.195 299 E C -0.554 175.624 176.600 -0.703 0.000 1.047 299 E CA 0.285 56.363 56.400 -0.536 0.000 0.867 299 E CB -0.019 29.227 29.700 -0.757 0.000 0.858 299 E HN 0.382 nan 8.360 nan 0.000 0.513 300 F N 0.155 120.153 119.950 0.079 0.000 2.480 300 F HA 0.310 4.836 4.527 -0.001 0.000 0.329 300 F C 0.895 176.754 175.800 0.098 0.000 1.091 300 F CA -0.950 57.118 58.000 0.112 0.000 0.972 300 F CB 1.517 40.626 39.000 0.182 0.000 1.150 300 F HN -0.281 nan 8.300 nan 0.000 0.467 301 D N 0.254 120.822 120.400 0.279 0.000 3.100 301 D HA 0.238 4.877 4.640 -0.001 0.000 0.197 301 D C -0.618 175.805 176.300 0.205 0.000 1.362 301 D CA 0.514 54.633 54.000 0.198 0.000 1.477 301 D CB 0.729 41.614 40.800 0.142 0.000 1.048 301 D HN 0.111 nan 8.370 nan 0.000 0.186 302 V N 1.878 121.897 119.914 0.174 0.000 2.607 302 V HA 0.432 4.552 4.120 -0.001 0.000 0.289 302 V C 0.069 176.240 176.094 0.128 0.000 1.053 302 V CA -0.417 61.978 62.300 0.158 0.000 0.996 302 V CB 1.682 33.572 31.823 0.112 0.000 0.995 302 V HN 0.098 nan 8.190 nan 0.000 0.476 303 V N 3.486 123.482 119.914 0.135 0.000 2.588 303 V HA 0.815 4.934 4.120 -0.001 0.000 0.304 303 V C 0.055 176.197 176.094 0.081 0.000 1.042 303 V CA -0.548 61.782 62.300 0.050 0.000 0.877 303 V CB 1.817 33.641 31.823 0.001 0.000 0.996 303 V HN 0.998 nan 8.190 nan 0.000 0.425 304 A N 3.082 125.926 122.820 0.039 0.000 2.330 304 A HA 0.920 5.239 4.320 -0.001 0.000 0.313 304 A C -0.317 177.385 177.584 0.197 0.000 1.124 304 A CA -0.409 51.718 52.037 0.151 0.000 0.774 304 A CB 1.881 20.942 19.000 0.102 0.000 1.198 304 A HN 0.834 nan 8.150 nan 0.000 0.465 305 T N 1.456 116.087 114.554 0.127 0.000 2.711 305 T HA 0.591 4.941 4.350 -0.001 0.000 0.302 305 T C -0.300 174.162 174.700 -0.398 0.000 1.373 305 T CA -0.509 61.447 62.100 -0.239 0.000 1.000 305 T CB 0.757 69.457 68.868 -0.280 0.000 1.483 305 T HN 0.628 nan 8.240 nan 0.000 0.499 306 M N 1.977 121.173 119.600 -0.674 0.000 2.159 306 M HA 0.343 4.823 4.480 -0.001 0.000 0.293 306 M C 1.749 177.883 176.300 -0.276 0.000 1.186 306 M CA -0.533 54.491 55.300 -0.460 0.000 1.073 306 M CB 0.264 32.568 32.600 -0.493 0.000 1.419 306 M HN 0.653 nan 8.290 nan 0.000 0.490 307 N N 0.604 119.165 118.700 -0.231 0.000 2.018 307 N HA -0.165 4.574 4.740 -0.001 0.000 0.196 307 N C 1.334 176.643 175.510 -0.336 0.000 1.043 307 N CA 1.552 54.397 53.050 -0.341 0.000 0.856 307 N CB -0.256 37.991 38.487 -0.399 0.000 1.042 307 N HN 0.535 nan 8.380 nan 0.000 0.423 308 L N 1.397 122.527 121.223 -0.155 0.000 1.994 308 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 308 L C 1.504 178.165 176.870 -0.348 0.000 1.071 308 L CA 1.773 56.535 54.840 -0.130 0.000 0.745 308 L CB -1.334 40.640 42.059 -0.141 0.000 0.892 308 L HN 0.172 nan 8.230 nan 0.000 0.431 309 N N 0.606 119.119 118.700 -0.311 0.000 2.104 309 N HA -0.148 4.591 4.740 -0.001 0.000 0.190 309 N C 1.812 177.237 175.510 -0.142 0.000 1.024 309 N CA 1.503 54.401 53.050 -0.254 0.000 0.853 309 N CB -0.753 37.589 38.487 -0.243 0.000 1.008 309 N HN 0.497 nan 8.380 nan 0.000 0.424 310 G N 0.462 109.166 108.800 -0.161 0.000 2.418 310 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.217 310 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.217 310 G C 1.350 176.231 174.900 -0.033 0.000 1.158 310 G CA 1.136 46.174 45.100 -0.102 0.000 0.771 310 G HN 0.357 nan 8.290 nan 0.000 0.545 311 D N -0.627 119.757 120.400 -0.028 0.000 2.092 311 D HA -0.158 4.481 4.640 -0.001 0.000 0.193 311 D C 2.153 178.605 176.300 0.254 0.000 0.994 311 D CA 0.944 55.004 54.000 0.100 0.000 0.828 311 D CB -0.217 40.692 40.800 0.182 0.000 0.963 311 D HN 0.286 nan 8.370 nan 0.000 0.450 312 Y N 0.492 120.803 120.300 0.018 0.000 2.145 312 Y HA -0.031 4.519 4.550 -0.001 0.000 0.286 312 Y C 2.503 178.418 175.900 0.025 0.000 1.145 312 Y CA 0.405 58.519 58.100 0.023 0.000 1.148 312 Y CB -0.924 37.548 38.460 0.022 0.000 0.981 312 Y HN 0.108 nan 8.280 nan 0.000 0.507 313 I N -0.911 119.782 120.570 0.205 0.000 2.179 313 I HA -0.306 3.863 4.170 -0.001 0.000 0.242 313 I C 2.386 178.569 176.117 0.111 0.000 1.088 313 I CA 1.450 62.847 61.300 0.162 0.000 1.357 313 I CB -0.499 37.605 38.000 0.173 0.000 1.051 313 I HN 0.036 nan 8.210 nan 0.000 0.409 314 S N 0.401 116.151 115.700 0.082 0.000 2.370 314 S HA -0.209 4.260 4.470 -0.001 0.000 0.226 314 S C 1.612 176.246 174.600 0.057 0.000 1.033 314 S CA 1.607 59.840 58.200 0.054 0.000 1.011 314 S CB -0.320 62.893 63.200 0.023 0.000 0.852 314 S HN 0.433 nan 8.310 nan 0.000 0.457 315 D N 1.442 121.881 120.400 0.064 0.000 2.117 315 D HA 0.066 4.705 4.640 -0.001 0.000 0.198 315 D C 2.151 178.473 176.300 0.036 0.000 0.982 315 D CA 1.144 55.172 54.000 0.048 0.000 0.828 315 D CB -0.514 40.309 40.800 0.038 0.000 0.967 315 D HN 0.359 nan 8.370 nan 0.000 0.464 316 A N 0.564 123.405 122.820 0.035 0.000 1.902 316 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 316 A C 2.352 179.947 177.584 0.018 0.000 1.181 316 A CA 0.946 52.992 52.037 0.015 0.000 0.623 316 A CB -0.767 18.241 19.000 0.013 0.000 0.818 316 A HN 0.207 nan 8.150 nan 0.000 0.443 317 L N -0.919 120.323 121.223 0.033 0.000 2.056 317 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 317 L C 3.107 180.012 176.870 0.058 0.000 1.078 317 L CA 1.003 55.865 54.840 0.036 0.000 0.749 317 L CB -0.508 41.582 42.059 0.052 0.000 0.901 317 L HN 0.437 nan 8.230 nan 0.000 0.433 318 A N -0.015 122.845 122.820 0.066 0.000 1.933 318 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 318 A C 2.500 180.136 177.584 0.087 0.000 1.175 318 A CA 1.728 53.817 52.037 0.086 0.000 0.628 318 A CB -0.665 18.383 19.000 0.080 0.000 0.814 318 A HN 0.412 nan 8.150 nan 0.000 0.444 319 A N -1.046 121.810 122.820 0.060 0.000 1.930 319 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 319 A C 2.143 179.759 177.584 0.052 0.000 1.175 319 A CA 1.703 53.772 52.037 0.052 0.000 0.627 319 A CB -0.527 18.489 19.000 0.027 0.000 0.815 319 A HN 0.643 nan 8.150 nan 0.000 0.443 320 Q N -0.190 119.634 119.800 0.041 0.000 2.096 320 Q HA -0.139 4.200 4.340 -0.001 0.000 0.204 320 Q C 1.705 177.730 176.000 0.041 0.000 0.982 320 Q CA 2.170 57.987 55.803 0.024 0.000 0.850 320 Q CB -0.197 28.546 28.738 0.009 0.000 0.901 320 Q HN 0.689 nan 8.270 nan 0.000 0.422 321 V N -3.852 116.123 119.914 0.102 0.000 3.633 321 V HA 0.392 4.512 4.120 -0.001 0.000 0.283 321 V C 0.938 177.192 176.094 0.265 0.000 1.305 321 V CA 0.553 62.974 62.300 0.202 0.000 1.153 321 V CB -0.279 31.712 31.823 0.280 0.000 0.950 321 V HN 0.403 nan 8.190 nan 0.000 0.432 322 G N 0.220 109.121 108.800 0.169 0.000 2.160 322 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.251 322 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.251 322 G C 0.683 175.712 174.900 0.214 0.000 1.008 322 G CA 0.124 45.324 45.100 0.166 0.000 0.724 322 G HN 1.451 nan 8.290 nan 0.000 0.514 323 G N -0.171 108.750 108.800 0.201 0.000 3.820 323 G HA2 0.501 4.460 3.960 -0.001 0.000 0.293 323 G HA3 0.501 4.460 3.960 -0.001 0.000 0.293 323 G C 1.317 176.306 174.900 0.149 0.000 1.152 323 G CA 0.349 45.576 45.100 0.213 0.000 0.921 323 G HN 0.712 nan 8.290 nan 0.000 0.544 324 I N -0.508 120.132 120.570 0.117 0.000 2.264 324 I HA 0.005 4.175 4.170 -0.001 0.000 0.248 324 I C 2.288 178.442 176.117 0.061 0.000 1.111 324 I CA 1.750 63.094 61.300 0.074 0.000 1.382 324 I CB -0.173 37.856 38.000 0.048 0.000 1.060 324 I HN 0.089 nan 8.210 nan 0.000 0.418 325 G N 0.762 109.564 108.800 0.003 0.000 3.233 325 G HA2 0.418 4.378 3.960 -0.001 0.000 0.234 325 G HA3 0.418 4.378 3.960 -0.001 0.000 0.234 325 G C 1.132 176.034 174.900 0.003 0.000 1.137 325 G CA 0.390 45.456 45.100 -0.057 0.000 0.763 325 G HN 0.648 nan 8.290 nan 0.000 0.549 326 I N -3.352 117.253 120.570 0.059 0.000 4.310 326 I HA 0.617 4.787 4.170 -0.001 0.000 0.328 326 I C 0.787 176.964 176.117 0.100 0.000 1.406 326 I CA -0.700 60.640 61.300 0.066 0.000 1.174 326 I CB 0.798 38.827 38.000 0.048 0.000 1.279 326 I HN -0.061 nan 8.210 nan 0.000 0.471 327 A N 4.315 127.202 122.820 0.111 0.000 2.454 327 A HA 0.560 4.880 4.320 -0.001 0.000 0.260 327 A C -2.402 175.225 177.584 0.071 0.000 1.106 327 A CA -0.925 51.173 52.037 0.101 0.000 0.780 327 A CB -0.456 18.596 19.000 0.087 0.000 1.044 327 A HN 0.274 nan 8.150 nan 0.000 0.498 328 P HA 0.561 nan 4.420 nan 0.000 0.282 328 P C -0.040 177.280 177.300 0.033 0.000 1.259 328 P CA -0.130 63.013 63.100 0.070 0.000 0.826 328 P CB 1.915 33.680 31.700 0.108 0.000 1.064 329 G N -0.712 108.102 108.800 0.023 0.000 2.718 329 G HA2 0.644 4.604 3.960 -0.001 0.000 0.295 329 G HA3 0.644 4.604 3.960 -0.001 0.000 0.295 329 G C -2.002 172.859 174.900 -0.065 0.000 1.421 329 G CA -0.643 44.433 45.100 -0.041 0.000 0.902 329 G HN 0.580 nan 8.290 nan 0.000 0.501 330 A N 1.026 123.733 122.820 -0.189 0.000 2.455 330 A HA 0.774 5.093 4.320 -0.001 0.000 0.300 330 A C -0.921 176.388 177.584 -0.458 0.000 1.040 330 A CA -0.883 50.901 52.037 -0.422 0.000 0.697 330 A CB 1.475 20.223 19.000 -0.420 0.000 1.265 330 A HN 0.534 nan 8.150 nan 0.000 0.407 331 N N 2.014 120.390 118.700 -0.541 0.000 2.444 331 N HA 0.557 5.296 4.740 -0.001 0.000 0.262 331 N C -1.269 173.915 175.510 -0.544 0.000 0.974 331 N CA 0.014 52.808 53.050 -0.426 0.000 0.933 331 N CB 1.580 39.883 38.487 -0.307 0.000 1.137 331 N HN 0.578 nan 8.380 nan 0.000 0.498 332 I N 1.328 121.559 120.570 -0.565 0.000 2.582 332 I HA 0.229 4.398 4.170 -0.001 0.000 0.292 332 I C -0.230 175.426 176.117 -0.767 0.000 1.066 332 I CA -0.867 60.014 61.300 -0.698 0.000 1.053 332 I CB 2.283 39.685 38.000 -0.997 0.000 1.241 332 I HN 0.298 nan 8.210 nan 0.000 0.421 333 N N 4.989 123.361 118.700 -0.548 0.000 2.546 333 N HA 0.209 4.948 4.740 -0.001 0.000 0.238 333 N C 0.001 175.366 175.510 -0.242 0.000 0.984 333 N CA -0.185 52.566 53.050 -0.498 0.000 0.935 333 N CB 0.643 39.115 38.487 -0.024 0.000 1.122 333 N HN 0.507 nan 8.380 nan 0.000 0.510 334 Y N 1.765 121.944 120.300 -0.202 0.000 2.571 334 Y HA -0.017 4.532 4.550 -0.001 0.000 0.294 334 Y C 1.667 177.713 175.900 0.244 0.000 1.141 334 Y CA 0.744 58.922 58.100 0.130 0.000 1.308 334 Y CB 0.518 39.101 38.460 0.205 0.000 1.002 334 Y HN 0.578 nan 8.280 nan 0.000 0.551 335 E N -1.060 119.419 120.200 0.466 0.000 2.190 335 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 335 E C 1.905 178.664 176.600 0.264 0.000 0.978 335 E CA 1.438 58.047 56.400 0.349 0.000 0.839 335 E CB 0.083 29.991 29.700 0.346 0.000 0.787 335 E HN 0.391 nan 8.360 nan 0.000 0.473 336 T N -3.577 111.153 114.554 0.293 0.000 3.054 336 T HA 0.313 4.662 4.350 -0.001 0.000 0.255 336 T C 1.532 176.392 174.700 0.267 0.000 1.035 336 T CA 0.395 62.690 62.100 0.324 0.000 0.941 336 T CB 0.871 70.021 68.868 0.470 0.000 1.026 336 T HN 0.233 nan 8.240 nan 0.000 0.533 337 G N 1.197 110.106 108.800 0.182 0.000 2.205 337 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.261 337 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.261 337 G C -0.088 174.905 174.900 0.154 0.000 0.980 337 G CA 0.290 45.441 45.100 0.084 0.000 0.632 337 G HN 0.763 nan 8.290 nan 0.000 0.533 338 H N 0.845 120.061 119.070 0.244 0.000 2.629 338 H HA 0.644 5.200 4.556 -0.001 0.000 0.357 338 H C 0.581 175.887 175.328 -0.038 0.000 1.121 338 H CA 1.046 57.201 56.048 0.178 0.000 1.406 338 H CB 1.425 31.242 29.762 0.093 0.000 1.456 338 H HN 0.935 nan 8.280 nan 0.000 0.579 339 A N 2.578 125.424 122.820 0.042 0.000 2.577 339 A HA 0.519 4.839 4.320 -0.001 0.000 0.297 339 A C -1.368 176.037 177.584 -0.297 0.000 1.060 339 A CA -0.606 51.241 52.037 -0.317 0.000 0.697 339 A CB 1.085 19.704 19.000 -0.634 0.000 1.281 339 A HN 0.603 nan 8.150 nan 0.000 0.402 340 I N 1.819 122.084 120.570 -0.509 0.000 2.439 340 I HA 0.422 4.591 4.170 -0.001 0.000 0.285 340 I C -1.337 174.444 176.117 -0.560 0.000 1.021 340 I CA -0.299 60.808 61.300 -0.322 0.000 1.091 340 I CB 1.546 39.441 38.000 -0.176 0.000 1.242 340 I HN 0.567 nan 8.210 nan 0.000 0.439 341 F N 5.073 124.990 119.950 -0.056 0.000 2.404 341 F HA 0.478 5.004 4.527 -0.001 0.000 0.339 341 F C 0.574 176.355 175.800 -0.032 0.000 1.105 341 F CA -0.408 57.564 58.000 -0.046 0.000 1.087 341 F CB 1.152 40.149 39.000 -0.005 0.000 1.143 341 F HN 0.451 nan 8.300 nan 0.000 0.491 342 E N 1.108 121.341 120.200 0.054 0.000 2.433 342 E HA 0.787 5.136 4.350 -0.001 0.000 0.278 342 E C -1.668 174.910 176.600 -0.037 0.000 0.976 342 E CA -1.584 54.817 56.400 0.002 0.000 0.793 342 E CB 1.652 31.317 29.700 -0.058 0.000 1.311 342 E HN 0.596 nan 8.360 nan 0.000 0.460 343 A N 0.750 123.512 122.820 -0.097 0.000 2.450 343 A HA 0.290 4.609 4.320 -0.001 0.000 0.255 343 A C 0.911 178.319 177.584 -0.294 0.000 1.096 343 A CA 0.296 52.171 52.037 -0.270 0.000 0.778 343 A CB 0.053 18.819 19.000 -0.391 0.000 1.031 343 A HN 0.722 nan 8.150 nan 0.000 0.494 344 T N -0.336 114.046 114.554 -0.286 0.000 3.060 344 T HA 0.176 4.525 4.350 -0.001 0.000 0.249 344 T C 0.642 175.278 174.700 -0.107 0.000 1.079 344 T CA 0.763 62.774 62.100 -0.148 0.000 1.013 344 T CB -0.607 68.227 68.868 -0.056 0.000 0.975 344 T HN 0.898 nan 8.240 nan 0.000 0.518 345 H N 0.466 119.544 119.070 0.014 0.000 2.497 345 H HA 0.768 5.323 4.556 -0.001 0.000 0.331 345 H C 0.870 176.208 175.328 0.017 0.000 1.457 345 H CA -0.929 55.125 56.048 0.010 0.000 1.459 345 H CB -0.118 29.643 29.762 -0.003 0.000 1.728 345 H HN 0.160 nan 8.280 nan 0.000 0.691 346 G N -1.595 107.378 108.800 0.287 0.000 2.557 346 G HA2 0.283 4.242 3.960 -0.001 0.000 0.292 346 G HA3 0.283 4.242 3.960 -0.001 0.000 0.292 346 G C 0.846 175.890 174.900 0.240 0.000 1.237 346 G CA -0.233 44.980 45.100 0.188 0.000 0.978 346 G HN 0.951 nan 8.290 nan 0.000 0.498 347 T N -2.809 111.831 114.554 0.142 0.000 3.085 347 T HA 0.253 4.602 4.350 -0.001 0.000 0.263 347 T C 1.650 176.416 174.700 0.109 0.000 1.127 347 T CA 1.169 63.347 62.100 0.130 0.000 1.103 347 T CB -0.400 68.525 68.868 0.095 0.000 0.921 347 T HN 1.958 nan 8.240 nan 0.000 0.510 348 A N 3.110 125.987 122.820 0.095 0.000 2.151 348 A HA -0.109 4.210 4.320 -0.001 0.000 0.271 348 A C -0.114 177.540 177.584 0.116 0.000 1.348 348 A CA 0.623 52.726 52.037 0.109 0.000 0.763 348 A CB -1.500 17.572 19.000 0.120 0.000 1.117 348 A HN 0.581 nan 8.150 nan 0.000 0.342 349 P HA -0.239 nan 4.420 nan 0.000 0.217 349 P C 1.330 178.620 177.300 -0.018 0.000 1.151 349 P CA 1.719 64.839 63.100 0.034 0.000 0.849 349 P CB 0.009 31.719 31.700 0.018 0.000 0.787 350 K N -0.743 119.601 120.400 -0.094 0.000 2.107 350 K HA -0.192 4.128 4.320 -0.001 0.000 0.211 350 K C 1.836 178.206 176.600 -0.383 0.000 1.049 350 K CA 1.817 57.927 56.287 -0.294 0.000 0.927 350 K CB -0.617 31.596 32.500 -0.478 0.000 0.714 350 K HN 0.313 nan 8.250 nan 0.000 0.452 351 Y N -0.311 119.953 120.300 -0.060 0.000 2.468 351 Y HA 0.317 4.866 4.550 -0.001 0.000 0.268 351 Y C 0.403 176.276 175.900 -0.044 0.000 1.177 351 Y CA -0.575 57.475 58.100 -0.083 0.000 1.265 351 Y CB 0.113 38.498 38.460 -0.124 0.000 1.103 351 Y HN -0.062 nan 8.280 nan 0.000 0.522 352 A N 0.834 123.706 122.820 0.086 0.000 2.561 352 A HA 0.346 4.665 4.320 -0.001 0.000 0.251 352 A C 1.686 179.302 177.584 0.053 0.000 1.062 352 A CA 1.045 53.124 52.037 0.071 0.000 0.761 352 A CB -0.888 18.143 19.000 0.051 0.000 0.986 352 A HN 0.975 nan 8.150 nan 0.000 0.510 353 G N 1.414 110.249 108.800 0.058 0.000 2.184 353 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.264 353 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.264 353 G C 0.661 175.583 174.900 0.037 0.000 0.975 353 G CA 0.618 45.744 45.100 0.044 0.000 0.642 353 G HN 0.903 nan 8.290 nan 0.000 0.536 354 L N 0.055 121.306 121.223 0.047 0.000 2.554 354 L HA 0.254 4.593 4.340 -0.001 0.000 0.226 354 L C 1.329 178.214 176.870 0.025 0.000 1.137 354 L CA 0.670 55.533 54.840 0.038 0.000 0.863 354 L CB -0.055 42.042 42.059 0.063 0.000 0.985 354 L HN 0.284 nan 8.230 nan 0.000 0.451 355 D N 1.667 122.084 120.400 0.028 0.000 2.723 355 D HA -0.225 4.414 4.640 -0.001 0.000 0.236 355 D C 0.962 177.261 176.300 -0.001 0.000 1.138 355 D CA 1.401 55.411 54.000 0.016 0.000 0.676 355 D CB -0.442 40.367 40.800 0.015 0.000 1.069 355 D HN 0.670 nan 8.370 nan 0.000 0.430 356 K N -1.827 118.557 120.400 -0.027 0.000 2.481 356 K HA 0.273 4.592 4.320 -0.001 0.000 0.210 356 K C 0.618 177.192 176.600 -0.044 0.000 1.161 356 K CA -0.246 56.004 56.287 -0.061 0.000 1.023 356 K CB 0.753 33.153 32.500 -0.166 0.000 0.971 356 K HN 0.077 nan 8.250 nan 0.000 0.577 357 V N 2.532 122.403 119.914 -0.071 0.000 2.872 357 V HA 0.030 4.149 4.120 -0.001 0.000 0.307 357 V C -0.391 175.606 176.094 -0.161 0.000 1.072 357 V CA -0.211 62.031 62.300 -0.098 0.000 1.148 357 V CB 0.746 32.529 31.823 -0.067 0.000 0.954 357 V HN 0.485 nan 8.190 nan 0.000 0.490 358 N N 7.253 125.776 118.700 -0.296 0.000 2.411 358 N HA 0.326 5.065 4.740 -0.001 0.000 0.259 358 N C -1.655 173.738 175.510 -0.196 0.000 1.103 358 N CA -1.891 50.925 53.050 -0.389 0.000 0.954 358 N CB 1.541 39.656 38.487 -0.620 0.000 1.085 358 N HN 0.540 nan 8.380 nan 0.000 0.485 359 P HA 0.078 nan 4.420 nan 0.000 0.255 359 P C 0.649 178.000 177.300 0.085 0.000 1.248 359 P CA 0.158 63.288 63.100 0.050 0.000 0.807 359 P CB 0.447 32.199 31.700 0.086 0.000 1.150 360 S N 0.344 116.072 115.700 0.047 0.000 2.383 360 S HA -0.155 4.314 4.470 -0.001 0.000 0.229 360 S C 2.151 176.790 174.600 0.065 0.000 1.030 360 S CA 1.733 59.973 58.200 0.066 0.000 1.002 360 S CB -0.886 62.317 63.200 0.004 0.000 0.829 360 S HN 0.334 nan 8.310 nan 0.000 0.467 361 S N 0.871 116.628 115.700 0.096 0.000 2.356 361 S HA -0.094 4.376 4.470 -0.001 0.000 0.223 361 S C 1.902 176.549 174.600 0.079 0.000 1.032 361 S CA 1.436 59.695 58.200 0.098 0.000 1.005 361 S CB -0.384 62.893 63.200 0.128 0.000 0.867 361 S HN 0.320 nan 8.310 nan 0.000 0.449 362 V N 1.957 121.931 119.914 0.101 0.000 2.427 362 V HA -0.100 4.019 4.120 -0.001 0.000 0.248 362 V C 2.281 178.440 176.094 0.109 0.000 1.051 362 V CA 1.731 64.098 62.300 0.111 0.000 1.048 362 V CB -0.636 31.280 31.823 0.154 0.000 0.666 362 V HN 0.507 nan 8.190 nan 0.000 0.456 363 I N -0.403 120.218 120.570 0.085 0.000 2.179 363 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 363 I C 2.288 178.451 176.117 0.077 0.000 1.088 363 I CA 1.655 62.994 61.300 0.064 0.000 1.357 363 I CB -0.287 37.743 38.000 0.050 0.000 1.051 363 I HN 0.255 nan 8.210 nan 0.000 0.409 364 L N -0.304 120.969 121.223 0.082 0.000 2.141 364 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 364 L C 2.574 179.515 176.870 0.117 0.000 1.094 364 L CA 0.919 55.821 54.840 0.102 0.000 0.763 364 L CB -0.450 41.673 42.059 0.108 0.000 0.908 364 L HN 0.169 nan 8.230 nan 0.000 0.437 365 S N 0.022 115.795 115.700 0.122 0.000 2.423 365 S HA -0.077 4.393 4.470 -0.001 0.000 0.231 365 S C 2.006 176.687 174.600 0.136 0.000 1.014 365 S CA 1.054 59.355 58.200 0.169 0.000 0.965 365 S CB -0.275 63.028 63.200 0.172 0.000 0.785 365 S HN 0.600 nan 8.310 nan 0.000 0.495 366 G N 1.092 109.953 108.800 0.102 0.000 2.422 366 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.218 366 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.218 366 G C 1.393 176.299 174.900 0.009 0.000 1.140 366 G CA 0.633 45.770 45.100 0.063 0.000 0.775 366 G HN 0.413 nan 8.290 nan 0.000 0.545 367 V N 0.984 120.931 119.914 0.055 0.000 2.343 367 V HA -0.122 3.997 4.120 -0.001 0.000 0.247 367 V C 2.894 179.011 176.094 0.039 0.000 1.051 367 V CA 1.375 63.718 62.300 0.071 0.000 1.036 367 V CB -0.348 31.541 31.823 0.111 0.000 0.654 367 V HN 0.357 nan 8.190 nan 0.000 0.451 368 L N -0.817 120.428 121.223 0.037 0.000 2.093 368 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 368 L C 2.415 179.115 176.870 -0.283 0.000 1.085 368 L CA 1.434 56.306 54.840 0.055 0.000 0.755 368 L CB -0.541 41.675 42.059 0.262 0.000 0.904 368 L HN 0.339 nan 8.230 nan 0.000 0.435 369 L N -0.083 120.665 121.223 -0.792 0.000 2.017 369 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 369 L C 2.548 179.128 176.870 -0.483 0.000 1.073 369 L CA 1.452 55.509 54.840 -1.304 0.000 0.745 369 L CB -0.115 41.378 42.059 -0.944 0.000 0.894 369 L HN 0.160 nan 8.230 nan 0.000 0.432 370 L N -0.373 120.718 121.223 -0.220 0.000 2.042 370 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 370 L C 2.535 179.415 176.870 0.016 0.000 1.076 370 L CA 1.626 56.434 54.840 -0.053 0.000 0.749 370 L CB -0.602 41.534 42.059 0.129 0.000 0.893 370 L HN 0.350 nan 8.230 nan 0.000 0.432 371 E N -1.067 119.166 120.200 0.055 0.000 2.106 371 E HA -0.265 4.084 4.350 -0.001 0.000 0.192 371 E C 2.040 178.722 176.600 0.137 0.000 0.984 371 E CA 1.150 57.630 56.400 0.134 0.000 0.806 371 E CB -0.144 29.664 29.700 0.179 0.000 0.750 371 E HN 0.474 nan 8.360 nan 0.000 0.458 372 H N 0.590 119.657 119.070 -0.005 0.000 2.423 372 H HA -0.000 4.555 4.556 -0.001 0.000 0.297 372 H C 1.731 177.027 175.328 -0.053 0.000 1.075 372 H CA 1.085 57.159 56.048 0.043 0.000 1.342 372 H CB 0.053 29.886 29.762 0.120 0.000 1.395 372 H HN 0.056 nan 8.280 nan 0.000 0.530 373 L N -1.362 119.748 121.223 -0.187 0.000 2.492 373 L HA 0.123 4.462 4.340 -0.001 0.000 0.223 373 L C 1.721 178.452 176.870 -0.232 0.000 1.132 373 L CA 0.707 55.303 54.840 -0.407 0.000 0.850 373 L CB -0.018 41.497 42.059 -0.907 0.000 0.966 373 L HN 0.631 nan 8.230 nan 0.000 0.454 374 G N -1.546 107.238 108.800 -0.027 0.000 2.157 374 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.248 374 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.248 374 G C -0.224 174.878 174.900 0.337 0.000 0.979 374 G CA -0.405 44.773 45.100 0.129 0.000 0.650 374 G HN 0.266 nan 8.290 nan 0.000 0.529 375 W N 2.373 123.695 121.300 0.038 0.000 1.603 375 W HA 0.454 5.113 4.660 -0.001 0.000 0.392 375 W C 1.023 177.656 176.519 0.190 0.000 0.661 375 W CA -1.461 55.959 57.345 0.125 0.000 2.021 375 W CB -1.036 28.494 29.460 0.118 0.000 1.759 375 W HN 0.149 nan 8.180 nan 0.000 0.334 376 N N 0.750 119.658 118.700 0.346 0.000 2.244 376 N HA -0.170 4.569 4.740 -0.001 0.000 0.183 376 N C 1.188 176.808 175.510 0.184 0.000 1.016 376 N CA 1.441 54.630 53.050 0.231 0.000 0.866 376 N CB 0.094 38.684 38.487 0.172 0.000 0.980 376 N HN 0.374 nan 8.380 nan 0.000 0.430 377 E N 1.239 121.551 120.200 0.187 0.000 2.110 377 E HA -0.049 4.300 4.350 -0.001 0.000 0.193 377 E C 2.025 178.596 176.600 -0.047 0.000 0.988 377 E CA 1.178 57.593 56.400 0.025 0.000 0.804 377 E CB -0.178 29.477 29.700 -0.075 0.000 0.745 377 E HN 0.347 nan 8.360 nan 0.000 0.458 378 A N 1.190 124.023 122.820 0.021 0.000 1.873 378 A HA -0.016 4.303 4.320 -0.001 0.000 0.215 378 A C 2.396 180.040 177.584 0.100 0.000 1.186 378 A CA 1.574 53.631 52.037 0.033 0.000 0.616 378 A CB -0.881 18.273 19.000 0.257 0.000 0.823 378 A HN 0.285 nan 8.150 nan 0.000 0.442 379 A N 0.229 123.146 122.820 0.162 0.000 1.883 379 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 379 A C 1.760 179.405 177.584 0.101 0.000 1.186 379 A CA 2.038 54.157 52.037 0.136 0.000 0.624 379 A CB -0.687 18.404 19.000 0.153 0.000 0.822 379 A HN 0.459 nan 8.150 nan 0.000 0.444 380 D N -0.604 119.848 120.400 0.086 0.000 2.178 380 D HA -0.093 4.546 4.640 -0.001 0.000 0.201 380 D C 1.740 178.065 176.300 0.042 0.000 0.980 380 D CA 0.705 54.744 54.000 0.065 0.000 0.842 380 D CB -0.261 40.571 40.800 0.052 0.000 0.948 380 D HN 0.265 nan 8.370 nan 0.000 0.472 381 L N 0.479 121.712 121.223 0.017 0.000 2.046 381 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 381 L C 2.391 179.266 176.870 0.009 0.000 1.077 381 L CA 1.092 55.928 54.840 -0.007 0.000 0.747 381 L CB -0.673 41.360 42.059 -0.043 0.000 0.896 381 L HN -0.084 nan 8.230 nan 0.000 0.432 382 V N -0.531 119.401 119.914 0.029 0.000 2.307 382 V HA -0.284 3.835 4.120 -0.001 0.000 0.245 382 V C 2.429 178.560 176.094 0.061 0.000 1.045 382 V CA 1.828 64.147 62.300 0.033 0.000 1.024 382 V CB -0.395 31.458 31.823 0.050 0.000 0.651 382 V HN 0.321 nan 8.190 nan 0.000 0.449 383 I N -0.336 120.295 120.570 0.101 0.000 2.163 383 I HA -0.219 3.950 4.170 -0.001 0.000 0.243 383 I C 2.636 178.847 176.117 0.158 0.000 1.085 383 I CA 1.370 62.772 61.300 0.170 0.000 1.347 383 I CB -0.478 37.621 38.000 0.165 0.000 1.044 383 I HN 0.215 nan 8.210 nan 0.000 0.408 384 K N 0.330 120.785 120.400 0.091 0.000 2.057 384 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 384 K C 2.306 178.936 176.600 0.050 0.000 1.049 384 K CA 1.537 57.864 56.287 0.066 0.000 0.931 384 K CB -0.840 31.680 32.500 0.033 0.000 0.714 384 K HN 0.222 nan 8.250 nan 0.000 0.440 385 S N 0.731 116.443 115.700 0.020 0.000 2.368 385 S HA -0.144 4.326 4.470 -0.001 0.000 0.224 385 S C 1.981 176.567 174.600 -0.024 0.000 1.029 385 S CA 1.276 59.463 58.200 -0.020 0.000 0.988 385 S CB -0.103 63.062 63.200 -0.059 0.000 0.838 385 S HN 0.220 nan 8.310 nan 0.000 0.462 386 M N 1.871 121.472 119.600 0.002 0.000 2.080 386 M HA -0.069 4.410 4.480 -0.001 0.000 0.260 386 M C 1.750 178.083 176.300 0.056 0.000 1.068 386 M CA 1.848 57.138 55.300 -0.017 0.000 1.109 386 M CB -0.665 31.904 32.600 -0.052 0.000 1.342 386 M HN 0.362 nan 8.290 nan 0.000 0.405 387 E N -0.501 119.814 120.200 0.191 0.000 2.058 387 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 387 E C 2.000 178.665 176.600 0.109 0.000 0.997 387 E CA 1.255 57.802 56.400 0.244 0.000 0.801 387 E CB -0.197 29.624 29.700 0.201 0.000 0.746 387 E HN 0.394 nan 8.360 nan 0.000 0.450 388 K N 0.292 120.729 120.400 0.061 0.000 2.057 388 K HA -0.058 4.261 4.320 -0.001 0.000 0.206 388 K C 2.305 178.919 176.600 0.024 0.000 1.050 388 K CA 1.263 57.568 56.287 0.030 0.000 0.935 388 K CB -0.740 31.766 32.500 0.010 0.000 0.715 388 K HN 0.127 nan 8.250 nan 0.000 0.439 389 T N 2.169 116.729 114.554 0.011 0.000 2.708 389 T HA -0.053 4.296 4.350 -0.001 0.000 0.266 389 T C 2.143 176.906 174.700 0.105 0.000 1.037 389 T CA 1.102 63.213 62.100 0.019 0.000 1.146 389 T CB -0.198 68.611 68.868 -0.098 0.000 0.865 389 T HN 0.105 nan 8.240 nan 0.000 0.435 390 I N 1.391 122.028 120.570 0.111 0.000 2.226 390 I HA -0.148 4.021 4.170 -0.001 0.000 0.245 390 I C 2.876 179.004 176.117 0.019 0.000 1.100 390 I CA 1.086 62.436 61.300 0.083 0.000 1.374 390 I CB -0.426 37.573 38.000 -0.002 0.000 1.057 390 I HN 0.184 nan 8.210 nan 0.000 0.413 391 A N 0.407 123.238 122.820 0.020 0.000 2.070 391 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 391 A C 2.418 180.011 177.584 0.014 0.000 1.159 391 A CA 1.881 53.922 52.037 0.006 0.000 0.656 391 A CB -0.652 18.357 19.000 0.015 0.000 0.800 391 A HN 0.540 nan 8.150 nan 0.000 0.453 392 S N -1.334 114.383 115.700 0.029 0.000 2.470 392 S HA 0.005 4.474 4.470 -0.001 0.000 0.225 392 S C 0.893 175.515 174.600 0.036 0.000 1.006 392 S CA 0.875 59.093 58.200 0.029 0.000 0.934 392 S CB -0.246 62.971 63.200 0.030 0.000 0.778 392 S HN 0.560 nan 8.310 nan 0.000 0.517 393 K N -0.514 119.914 120.400 0.047 0.000 3.379 393 K HA -0.087 4.233 4.320 -0.001 0.000 0.300 393 K C -0.972 175.675 176.600 0.079 0.000 1.302 393 K CA 0.624 56.940 56.287 0.050 0.000 0.877 393 K CB -2.388 30.127 32.500 0.026 0.000 1.343 393 K HN 0.377 nan 8.250 nan 0.000 0.488 394 V N 2.480 122.463 119.914 0.116 0.000 2.284 394 V HA 0.276 4.395 4.120 -0.001 0.000 0.260 394 V C 0.455 176.706 176.094 0.262 0.000 1.084 394 V CA -0.326 62.060 62.300 0.143 0.000 0.894 394 V CB 0.708 32.602 31.823 0.118 0.000 1.119 394 V HN 0.200 nan 8.190 nan 0.000 0.484 395 V N 1.520 121.530 119.914 0.159 0.000 3.160 395 V HA 0.795 4.914 4.120 -0.001 0.000 0.310 395 V C 0.240 176.265 176.094 -0.116 0.000 1.181 395 V CA -0.695 61.619 62.300 0.023 0.000 1.047 395 V CB 1.859 33.732 31.823 0.084 0.000 1.068 395 V HN 0.623 nan 8.190 nan 0.000 0.441 396 T N -0.397 113.917 114.554 -0.401 0.000 2.748 396 T HA 0.212 4.561 4.350 -0.001 0.000 0.304 396 T C 0.971 175.519 174.700 -0.254 0.000 1.041 396 T CA 0.734 62.644 62.100 -0.316 0.000 1.033 396 T CB 0.117 68.691 68.868 -0.490 0.000 0.995 396 T HN 1.337 nan 8.240 nan 0.000 0.536 397 Y N 1.181 121.341 120.300 -0.233 0.000 2.139 397 Y HA -0.266 4.283 4.550 -0.001 0.000 0.282 397 Y C 2.069 177.863 175.900 -0.176 0.000 1.179 397 Y CA 1.911 59.904 58.100 -0.178 0.000 1.161 397 Y CB -1.064 37.284 38.460 -0.186 0.000 0.970 397 Y HN 0.704 nan 8.280 nan 0.000 0.511 398 D N -0.247 119.269 120.400 -1.474 0.000 2.182 398 D HA -0.238 4.401 4.640 -0.001 0.000 0.201 398 D C 1.601 177.656 176.300 -0.409 0.000 0.986 398 D CA 1.382 54.746 54.000 -1.060 0.000 0.847 398 D CB -0.850 39.279 40.800 -1.119 0.000 0.942 398 D HN 0.430 nan 8.370 nan 0.000 0.467 399 F N 1.438 121.163 119.950 -0.376 0.000 2.220 399 F HA 0.357 4.883 4.527 -0.001 0.000 0.290 399 F C 2.864 178.573 175.800 -0.152 0.000 1.080 399 F CA -0.103 57.760 58.000 -0.227 0.000 1.318 399 F CB -1.185 37.683 39.000 -0.221 0.000 1.063 399 F HN 0.037 nan 8.300 nan 0.000 0.498 400 A N 1.444 124.297 122.820 0.055 0.000 1.884 400 A HA -0.274 4.045 4.320 -0.001 0.000 0.219 400 A C 2.264 179.867 177.584 0.032 0.000 1.197 400 A CA 2.400 54.459 52.037 0.037 0.000 0.637 400 A CB -1.049 17.967 19.000 0.027 0.000 0.827 400 A HN 0.487 nan 8.150 nan 0.000 0.450 401 R N -0.335 120.178 120.500 0.022 0.000 2.328 401 R HA 0.114 4.453 4.340 -0.001 0.000 0.207 401 R C 1.115 177.433 176.300 0.029 0.000 1.056 401 R CA 1.373 57.494 56.100 0.034 0.000 1.016 401 R CB -0.448 29.883 30.300 0.053 0.000 0.872 401 R HN 0.514 nan 8.270 nan 0.000 0.471 402 L N -0.223 121.019 121.223 0.031 0.000 2.609 402 L HA 0.336 4.675 4.340 -0.001 0.000 0.230 402 L C 0.800 177.681 176.870 0.019 0.000 1.087 402 L CA -0.112 54.746 54.840 0.030 0.000 0.874 402 L CB 0.192 42.279 42.059 0.046 0.000 1.114 402 L HN 0.126 nan 8.230 nan 0.000 0.488 403 M N -0.933 118.678 119.600 0.018 0.000 2.613 403 M HA 0.290 4.769 4.480 -0.001 0.000 0.301 403 M C -0.872 175.435 176.300 0.013 0.000 1.205 403 M CA -0.484 54.820 55.300 0.006 0.000 0.950 403 M CB 1.379 33.977 32.600 -0.004 0.000 1.585 403 M HN -0.243 nan 8.290 nan 0.000 0.490 404 D N 0.169 120.574 120.400 0.010 0.000 2.217 404 D HA 0.455 5.094 4.640 -0.001 0.000 0.243 404 D C 0.407 176.715 176.300 0.013 0.000 1.054 404 D CA 0.547 54.555 54.000 0.012 0.000 0.838 404 D CB 1.417 42.223 40.800 0.010 0.000 1.162 404 D HN 0.817 nan 8.370 nan 0.000 0.472 405 G N 1.837 110.646 108.800 0.016 0.000 2.198 405 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.257 405 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.257 405 G C 0.350 175.263 174.900 0.020 0.000 1.042 405 G CA 0.256 45.366 45.100 0.017 0.000 0.791 405 G HN 0.709 nan 8.290 nan 0.000 0.502 406 A N -0.488 122.346 122.820 0.024 0.000 2.302 406 A HA 0.813 5.133 4.320 -0.001 0.000 0.285 406 A C 0.644 178.249 177.584 0.035 0.000 1.105 406 A CA 0.477 52.533 52.037 0.031 0.000 0.816 406 A CB 0.841 19.861 19.000 0.034 0.000 1.067 406 A HN 0.782 nan 8.150 nan 0.000 0.489 407 T N 2.093 116.673 114.554 0.043 0.000 3.029 407 T HA 0.251 4.600 4.350 -0.001 0.000 0.346 407 T C 0.036 174.767 174.700 0.052 0.000 1.211 407 T CA -0.171 61.955 62.100 0.044 0.000 1.009 407 T CB -0.044 68.851 68.868 0.045 0.000 1.084 407 T HN 0.737 nan 8.240 nan 0.000 0.536 408 E N 3.270 123.497 120.200 0.045 0.000 2.417 408 E HA 0.256 4.605 4.350 -0.001 0.000 0.261 408 E C 0.017 176.646 176.600 0.049 0.000 1.000 408 E CA -0.409 56.018 56.400 0.045 0.000 0.919 408 E CB 0.433 30.164 29.700 0.051 0.000 0.955 408 E HN 0.478 nan 8.360 nan 0.000 0.455 409 V N 1.107 121.052 119.914 0.053 0.000 3.074 409 V HA 0.541 4.660 4.120 -0.001 0.000 0.314 409 V C -0.287 175.838 176.094 0.052 0.000 1.117 409 V CA -1.220 61.119 62.300 0.065 0.000 1.014 409 V CB 1.726 33.616 31.823 0.111 0.000 1.057 409 V HN 0.602 nan 8.190 nan 0.000 0.438 410 K N 0.146 120.577 120.400 0.052 0.000 2.120 410 K HA 0.271 4.590 4.320 -0.001 0.000 0.245 410 K C 1.124 177.760 176.600 0.061 0.000 1.024 410 K CA 0.272 56.581 56.287 0.038 0.000 0.906 410 K CB 0.987 33.504 32.500 0.028 0.000 1.051 410 K HN 0.935 nan 8.250 nan 0.000 0.491 411 C N 1.095 120.416 119.300 0.036 0.000 2.413 411 C HA -0.194 4.266 4.460 -0.001 0.000 0.277 411 C C 2.958 178.002 174.990 0.089 0.000 1.228 411 C CA 2.064 61.113 59.018 0.052 0.000 1.731 411 C CB -1.133 26.617 27.740 0.016 0.000 2.042 411 C HN 0.976 nan 8.230 nan 0.000 0.468 412 S N 0.614 116.340 115.700 0.044 0.000 2.368 412 S HA -0.203 4.267 4.470 -0.001 0.000 0.225 412 S C 1.598 176.214 174.600 0.027 0.000 1.030 412 S CA 1.839 60.050 58.200 0.018 0.000 0.999 412 S CB -0.823 62.377 63.200 0.000 0.000 0.844 412 S HN 0.830 nan 8.310 nan 0.000 0.459 413 E N 0.451 120.681 120.200 0.051 0.000 2.077 413 E HA -0.074 4.275 4.350 -0.001 0.000 0.193 413 E C 1.764 178.409 176.600 0.075 0.000 0.989 413 E CA 1.234 57.664 56.400 0.050 0.000 0.800 413 E CB -0.338 29.397 29.700 0.058 0.000 0.746 413 E HN 0.612 nan 8.360 nan 0.000 0.452 414 F N 1.442 121.373 119.950 -0.031 0.000 2.134 414 F HA -0.079 4.447 4.527 -0.001 0.000 0.299 414 F C 2.155 177.930 175.800 -0.042 0.000 1.097 414 F CA 1.720 59.700 58.000 -0.034 0.000 1.264 414 F CB -0.607 38.367 39.000 -0.043 0.000 1.001 414 F HN -0.048 nan 8.300 nan 0.000 0.479 415 G N -0.349 108.425 108.800 -0.043 0.000 2.418 415 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 415 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 415 G C 1.552 176.346 174.900 -0.178 0.000 1.158 415 G CA 0.900 45.912 45.100 -0.147 0.000 0.771 415 G HN 0.453 nan 8.290 nan 0.000 0.545 416 E N -0.063 120.069 120.200 -0.113 0.000 2.077 416 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 416 E C 2.352 178.877 176.600 -0.125 0.000 0.989 416 E CA 1.047 57.389 56.400 -0.097 0.000 0.800 416 E CB -0.046 29.621 29.700 -0.055 0.000 0.746 416 E HN 0.426 nan 8.360 nan 0.000 0.452 417 E N 0.902 121.008 120.200 -0.158 0.000 2.077 417 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 417 E C 1.902 178.363 176.600 -0.231 0.000 0.989 417 E CA 0.851 57.150 56.400 -0.169 0.000 0.800 417 E CB -0.109 29.497 29.700 -0.157 0.000 0.746 417 E HN 0.184 nan 8.360 nan 0.000 0.452 418 L N -0.063 120.941 121.223 -0.364 0.000 2.017 418 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 418 L C 2.423 179.184 176.870 -0.182 0.000 1.073 418 L CA 1.173 55.819 54.840 -0.324 0.000 0.745 418 L CB -0.427 41.388 42.059 -0.405 0.000 0.894 418 L HN 0.220 nan 8.230 nan 0.000 0.432 419 I N -0.212 120.266 120.570 -0.155 0.000 2.179 419 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 419 I C 2.704 178.770 176.117 -0.085 0.000 1.088 419 I CA 1.325 62.563 61.300 -0.103 0.000 1.357 419 I CB -0.399 37.548 38.000 -0.088 0.000 1.051 419 I HN 0.255 nan 8.210 nan 0.000 0.409 420 K N 1.263 121.611 120.400 -0.086 0.000 2.044 420 K HA -0.229 4.091 4.320 -0.001 0.000 0.210 420 K C 1.574 178.137 176.600 -0.062 0.000 1.049 420 K CA 1.985 58.232 56.287 -0.066 0.000 0.927 420 K CB -0.107 32.355 32.500 -0.062 0.000 0.713 420 K HN 0.264 nan 8.250 nan 0.000 0.443 421 N N 0.509 119.163 118.700 -0.075 0.000 2.521 421 N HA -0.030 4.709 4.740 -0.001 0.000 0.188 421 N C 1.250 176.727 175.510 -0.055 0.000 1.146 421 N CA 0.522 53.535 53.050 -0.062 0.000 0.893 421 N CB 0.033 38.479 38.487 -0.068 0.000 0.975 421 N HN 0.329 nan 8.380 nan 0.000 0.451 422 M N -0.090 119.473 119.600 -0.061 0.000 2.460 422 M HA -0.081 4.398 4.480 -0.001 0.000 0.263 422 M C -0.266 176.007 176.300 -0.046 0.000 1.071 422 M CA 1.191 56.459 55.300 -0.053 0.000 1.096 422 M CB 0.107 32.672 32.600 -0.059 0.000 1.408 422 M HN 0.006 nan 8.290 nan 0.000 0.463 423 D N 0.000 120.375 120.400 -0.042 0.000 6.856 423 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 423 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 423 D CB 0.000 40.778 40.800 -0.038 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683