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 2ags_1_A DATA FIRST_RESID -2 DATA SEQUENCE MASLAPGSSR VELFKRKNST VPFEESNGTI RERVVHSFRI PTIVNVDGVM DATA SEQUENCE VAIADARYET SFDNSFIETA VKYSVDDGAT WNTQIAIKNS RASSVSRVMD DATA SEQUENCE ATVIVKGNKL YILVGSFNKT RNSWTQHRDG SDWEPLLVVG EVTKSAANGK DATA SEQUENCE TTATISWGKP VSLKPLFPAE FDGILTKEFI GGVGAAIVAS NGNLVYPVQI DATA SEQUENCE ADMGGRVFTK IMYSEDDGNT WKFAEGRSKF GCSEPAVLEW EGKLIINNRV DATA SEQUENCE DGNRRLVYES SDMGKTWVEA LGTLSHVWTN SPTSNQQDCQ SSFVAVTIEG DATA SEQUENCE KRVMLFTHPL NLKGRWMRDR LHLWMTDNQR IFDVGQISIG DENSGYSSVL DATA SEQUENCE YKDDKLYSLH EINTNDVYSL VFVRLIGELQ LMKSVVRTWK EEDNHLASIc DATA SEQUENCE TPVVPATPPS KGGcGAAVPT AGLVGFLSHS ANGSVWEDVY RCVDANVANA DATA SEQUENCE ERVPNGLKFN GVGGGAVWPV ARQGQTRRYQ FANYRFTLVA TVTIDELPKG DATA SEQUENCE TSPLLGAGLE GPGDAKLLGL SYDKNRQWRP LYGAAPASPT GSWELHKKYH DATA SEQUENCE VVLTMADRQG SVYVDGQPLA GSGNTVVRGA TLPDISHFYI GGPRSKGAPT DATA SEQUENCE DSRVTVTNVV LYNRRLNSSE IRTLFLSQDM IGTD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.299 176.300 -0.002 0.000 1.140 -2 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 -2 M CB 0.000 nan 32.600 nan 0.000 1.302 -1 A N 1.399 124.212 122.820 -0.012 0.000 1.446 -1 A HA 0.501 4.857 4.320 0.060 0.000 0.246 -1 A C 0.302 177.841 177.584 -0.074 0.000 0.985 -1 A CA 1.581 53.595 52.037 -0.038 0.000 0.553 -1 A CB -1.756 nan 19.000 nan 0.000 1.493 -1 A HN 3.249 nan 8.150 nan 0.000 0.195 0 S N 1.107 116.746 115.700 -0.101 0.000 2.627 0 S HA 0.545 5.051 4.470 0.060 0.000 0.268 0 S C -0.588 173.958 174.600 -0.091 0.000 1.130 0 S CA -0.163 57.982 58.200 -0.092 0.000 0.819 0 S CB 0.514 63.687 63.200 -0.046 0.000 1.100 0 S HN 2.255 nan 8.310 nan 0.000 0.465 1 L N 3.149 124.331 121.223 -0.069 0.000 2.678 1 L HA 0.399 4.775 4.340 0.060 0.000 0.285 1 L C 0.562 177.404 176.870 -0.047 0.000 1.233 1 L CA 1.213 56.021 54.840 -0.053 0.000 0.920 1 L CB -0.432 41.616 42.059 -0.019 0.000 1.176 1 L HN 0.776 nan 8.230 nan 0.000 0.495 2 A N 6.913 129.702 122.820 -0.051 0.000 2.371 2 A HA 0.560 4.916 4.320 0.060 0.000 0.257 2 A C -2.231 175.336 177.584 -0.029 0.000 1.089 2 A CA -1.286 50.727 52.037 -0.041 0.000 0.794 2 A CB -0.540 18.436 19.000 -0.041 0.000 1.029 2 A HN 0.744 nan 8.150 nan 0.000 0.488 3 P HA 0.226 nan 4.420 nan 0.000 0.262 3 P C 1.062 178.351 177.300 -0.018 0.000 1.182 3 P CA 1.946 65.037 63.100 -0.016 0.000 0.761 3 P CB 0.567 32.260 31.700 -0.012 0.000 0.795 4 G N 1.616 110.407 108.800 -0.016 0.000 2.313 4 G HA2 -0.203 3.793 3.960 0.060 0.000 0.215 4 G HA3 -0.203 3.793 3.960 0.060 0.000 0.215 4 G C 0.423 175.309 174.900 -0.023 0.000 1.023 4 G CA -0.016 45.073 45.100 -0.018 0.000 0.626 4 G HN 0.581 nan 8.290 nan 0.000 0.503 5 S N 0.184 115.866 115.700 -0.028 0.000 2.693 5 S HA 0.847 5.354 4.470 0.060 0.000 0.276 5 S C 0.262 174.847 174.600 -0.025 0.000 1.192 5 S CA 0.483 58.661 58.200 -0.037 0.000 0.994 5 S CB 1.730 64.903 63.200 -0.044 0.000 1.012 5 S HN 1.856 nan 8.310 nan 0.000 0.550 6 S N 0.200 115.882 115.700 -0.029 0.000 2.615 6 S HA 0.754 5.260 4.470 0.060 0.000 0.268 6 S C -1.269 173.316 174.600 -0.026 0.000 1.146 6 S CA -1.275 56.917 58.200 -0.015 0.000 0.818 6 S CB 1.587 64.787 63.200 0.001 0.000 1.111 6 S HN 1.011 nan 8.310 nan 0.000 0.465 7 R N -0.766 119.730 120.500 -0.007 0.000 2.781 7 R HA 0.877 5.253 4.340 0.060 0.000 0.269 7 R C -1.416 174.906 176.300 0.037 0.000 1.025 7 R CA -0.950 55.145 56.100 -0.008 0.000 0.914 7 R CB 1.278 31.563 30.300 -0.024 0.000 1.236 7 R HN 1.322 nan 8.270 nan 0.000 0.465 8 V N -2.339 117.621 119.914 0.077 0.000 3.040 8 V HA 0.522 4.678 4.120 0.060 0.000 0.312 8 V C -0.533 175.590 176.094 0.048 0.000 1.115 8 V CA -0.996 61.352 62.300 0.081 0.000 0.998 8 V CB 1.904 33.807 31.823 0.134 0.000 1.042 8 V HN 0.965 nan 8.190 nan 0.000 0.433 9 E N 1.436 121.641 120.200 0.009 0.000 1.932 9 E HA 0.249 4.635 4.350 0.060 0.000 0.275 9 E C 0.294 176.849 176.600 -0.075 0.000 1.159 9 E CA -0.429 55.960 56.400 -0.018 0.000 0.905 9 E CB 1.240 30.933 29.700 -0.012 0.000 1.059 9 E HN 0.754 nan 8.360 nan 0.000 0.400 10 L N 5.402 126.558 121.223 -0.112 0.000 2.084 10 L HA 0.158 4.535 4.340 0.060 0.000 0.202 10 L C -0.041 176.503 176.870 -0.544 0.000 1.074 10 L CA 1.496 56.116 54.840 -0.366 0.000 0.757 10 L CB 0.151 41.914 42.059 -0.492 0.000 0.918 10 L HN 0.421 nan 8.230 nan 0.000 0.444 11 F N 1.337 120.998 119.950 -0.482 0.000 2.303 11 F HA 0.336 4.899 4.527 0.061 0.000 0.368 11 F C 0.362 175.931 175.800 -0.386 0.000 1.105 11 F CA -0.549 56.981 58.000 -0.785 0.000 1.153 11 F CB 0.380 38.693 39.000 -1.145 0.000 1.362 11 F HN -0.123 nan 8.300 nan 0.000 0.511 12 K N 5.400 125.752 120.400 -0.080 0.000 2.264 12 K HA 0.275 4.631 4.320 0.060 0.000 0.277 12 K C 0.363 177.126 176.600 0.273 0.000 1.067 12 K CA -0.788 55.554 56.287 0.091 0.000 0.900 12 K CB 0.610 33.117 32.500 0.013 0.000 1.124 12 K HN 0.627 nan 8.250 nan 0.000 0.469 13 R N 4.099 124.763 120.500 0.274 0.000 2.566 13 R HA -0.091 4.285 4.340 0.060 0.000 0.273 13 R C -0.641 175.690 176.300 0.053 0.000 0.981 13 R CA 0.370 56.569 56.100 0.164 0.000 1.091 13 R CB -0.045 30.277 30.300 0.037 0.000 0.924 13 R HN 0.694 nan 8.270 nan 0.000 0.411 14 K N 0.643 121.036 120.400 -0.012 0.000 3.071 14 K HA -0.300 4.056 4.320 0.060 0.000 0.262 14 K C 0.017 176.631 176.600 0.023 0.000 0.977 14 K CA 1.246 57.513 56.287 -0.032 0.000 0.721 14 K CB -0.892 31.548 32.500 -0.100 0.000 1.293 14 K HN 0.925 nan 8.250 nan 0.000 0.475 15 N N -1.071 117.678 118.700 0.082 0.000 2.626 15 N HA -0.032 4.745 4.740 0.060 0.000 0.339 15 N C -0.843 174.724 175.510 0.095 0.000 0.610 15 N CA 0.286 53.377 53.050 0.067 0.000 1.434 15 N CB 0.291 38.805 38.487 0.045 0.000 1.551 15 N HN 0.029 nan 8.380 nan 0.000 1.653 16 S N 1.534 117.320 115.700 0.143 0.000 2.525 16 S HA 0.266 4.772 4.470 0.060 0.000 0.285 16 S C 0.338 175.065 174.600 0.213 0.000 1.283 16 S CA 0.041 58.305 58.200 0.107 0.000 1.072 16 S CB 0.536 63.716 63.200 -0.033 0.000 0.867 16 S HN 0.512 nan 8.310 nan 0.000 0.492 17 T N -0.111 114.522 114.554 0.131 0.000 2.927 17 T HA 0.713 5.099 4.350 0.060 0.000 0.281 17 T C 0.021 174.831 174.700 0.184 0.000 0.998 17 T CA -0.867 61.334 62.100 0.168 0.000 1.019 17 T CB 1.028 69.967 68.868 0.119 0.000 1.061 17 T HN 0.536 nan 8.240 nan 0.000 0.518 18 V N -2.196 117.860 119.914 0.238 0.000 2.914 18 V HA 0.757 4.913 4.120 0.060 0.000 0.314 18 V C -2.926 173.324 176.094 0.261 0.000 1.084 18 V CA -3.131 59.317 62.300 0.245 0.000 0.963 18 V CB 1.889 33.891 31.823 0.299 0.000 1.025 18 V HN 0.814 nan 8.190 nan 0.000 0.432 19 P HA 0.176 nan 4.420 nan 0.000 0.252 19 P C -0.667 176.774 177.300 0.234 0.000 1.727 19 P CA 0.124 63.338 63.100 0.191 0.000 1.134 19 P CB -0.313 31.465 31.700 0.131 0.000 1.876 20 F N 2.722 122.761 119.950 0.149 0.000 2.495 20 F HA 0.164 4.727 4.527 0.059 0.000 0.365 20 F C 0.677 176.521 175.800 0.075 0.000 1.090 20 F CA -0.491 57.588 58.000 0.131 0.000 1.235 20 F CB 0.695 39.746 39.000 0.085 0.000 1.119 20 F HN 0.196 nan 8.300 nan 0.000 0.562 21 E N 6.094 125.894 120.200 -0.668 0.000 2.115 21 E HA 0.122 4.508 4.350 0.060 0.000 0.282 21 E C -0.457 175.695 176.600 -0.746 0.000 0.987 21 E CA -0.761 55.342 56.400 -0.494 0.000 0.797 21 E CB 0.589 30.117 29.700 -0.286 0.000 1.086 21 E HN 0.585 nan 8.360 nan 0.000 0.397 22 E N 1.731 121.712 120.200 -0.364 0.000 2.410 22 E HA -0.044 4.342 4.350 0.060 0.000 0.255 22 E C 1.203 177.722 176.600 -0.134 0.000 1.194 22 E CA 0.374 56.668 56.400 -0.177 0.000 0.955 22 E CB 0.918 30.616 29.700 -0.003 0.000 0.988 22 E HN 0.692 nan 8.360 nan 0.000 0.461 23 S N 1.078 116.747 115.700 -0.051 0.000 2.400 23 S HA -0.219 4.287 4.470 0.060 0.000 0.232 23 S C 1.104 175.686 174.600 -0.030 0.000 1.025 23 S CA 1.426 59.607 58.200 -0.032 0.000 0.993 23 S CB -0.304 62.898 63.200 0.003 0.000 0.808 23 S HN 0.564 nan 8.310 nan 0.000 0.478 24 N N 1.333 120.020 118.700 -0.022 0.000 2.383 24 N HA 0.235 5.011 4.740 0.060 0.000 0.192 24 N C 1.235 176.732 175.510 -0.022 0.000 1.141 24 N CA 0.705 53.745 53.050 -0.016 0.000 0.851 24 N CB -0.469 38.015 38.487 -0.005 0.000 0.976 24 N HN 0.629 nan 8.380 nan 0.000 0.465 25 G N -1.191 107.584 108.800 -0.041 0.000 2.199 25 G HA2 -0.293 3.703 3.960 0.060 0.000 0.254 25 G HA3 -0.293 3.703 3.960 0.060 0.000 0.254 25 G C 0.187 175.067 174.900 -0.032 0.000 0.982 25 G CA 0.471 45.547 45.100 -0.040 0.000 0.632 25 G HN 0.681 nan 8.290 nan 0.000 0.529 26 T N 1.625 116.165 114.554 -0.022 0.000 2.930 26 T HA 0.481 4.868 4.350 0.060 0.000 0.306 26 T C 0.633 175.328 174.700 -0.008 0.000 1.045 26 T CA -0.229 61.869 62.100 -0.004 0.000 1.134 26 T CB 0.039 68.913 68.868 0.011 0.000 0.961 26 T HN 0.260 nan 8.240 nan 0.000 0.545 27 I N 4.984 125.562 120.570 0.015 0.000 2.359 27 I HA 0.452 4.658 4.170 0.060 0.000 0.294 27 I C 0.464 176.626 176.117 0.075 0.000 0.987 27 I CA -0.507 60.813 61.300 0.034 0.000 1.225 27 I CB 1.366 39.390 38.000 0.041 0.000 1.366 27 I HN 0.699 nan 8.210 nan 0.000 0.466 28 R N 4.860 125.439 120.500 0.132 0.000 2.513 28 R HA 0.312 4.689 4.340 0.060 0.000 0.301 28 R C -0.779 175.631 176.300 0.183 0.000 0.968 28 R CA -0.561 55.630 56.100 0.151 0.000 0.872 28 R CB 1.487 31.898 30.300 0.184 0.000 1.177 28 R HN 0.437 nan 8.270 nan 0.000 0.444 29 E N 3.942 124.223 120.200 0.134 0.000 2.292 29 E HA 0.008 4.395 4.350 0.060 0.000 0.265 29 E C -0.605 176.080 176.600 0.142 0.000 1.093 29 E CA 0.225 56.708 56.400 0.139 0.000 0.922 29 E CB 0.896 30.654 29.700 0.096 0.000 1.001 29 E HN 0.420 nan 8.360 nan 0.000 0.444 30 R N 2.361 122.977 120.500 0.194 0.000 2.494 30 R HA 0.346 4.722 4.340 0.060 0.000 0.305 30 R C -0.644 175.766 176.300 0.184 0.000 0.959 30 R CA -0.681 55.516 56.100 0.163 0.000 0.864 30 R CB 1.117 31.511 30.300 0.156 0.000 1.159 30 R HN 0.196 nan 8.270 nan 0.000 0.446 31 V N 4.204 124.190 119.914 0.120 0.000 2.811 31 V HA 0.173 4.329 4.120 0.060 0.000 0.302 31 V C -0.125 176.031 176.094 0.104 0.000 1.063 31 V CA -0.247 62.116 62.300 0.105 0.000 1.088 31 V CB 1.516 33.375 31.823 0.060 0.000 0.982 31 V HN 0.494 nan 8.190 nan 0.000 0.485 32 V N 3.548 123.469 119.914 0.012 0.000 2.444 32 V HA 0.270 4.426 4.120 0.060 0.000 0.294 32 V C 0.926 176.890 176.094 -0.215 0.000 1.022 32 V CA -0.456 61.716 62.300 -0.214 0.000 0.850 32 V CB 1.173 32.552 31.823 -0.739 0.000 0.992 32 V HN 0.986 nan 8.190 nan 0.000 0.426 33 H N 2.951 121.893 119.070 -0.214 0.000 2.267 33 H HA -0.023 4.570 4.556 0.061 0.000 0.297 33 H C 0.438 175.657 175.328 -0.182 0.000 1.080 33 H CA 1.885 57.843 56.048 -0.150 0.000 1.278 33 H CB 0.589 30.282 29.762 -0.114 0.000 1.365 33 H HN 0.581 nan 8.280 nan 0.000 0.489 34 S N -0.905 114.743 115.700 -0.086 0.000 2.540 34 S HA 0.416 4.922 4.470 0.060 0.000 0.275 34 S C -1.449 172.917 174.600 -0.391 0.000 1.123 34 S CA -0.637 57.531 58.200 -0.053 0.000 0.907 34 S CB 1.717 65.062 63.200 0.243 0.000 1.081 34 S HN 0.202 nan 8.310 nan 0.000 0.476 35 F N 2.267 122.217 119.950 0.001 0.000 2.444 35 F HA 0.608 5.171 4.527 0.060 0.000 0.342 35 F C 0.875 176.574 175.800 -0.169 0.000 1.121 35 F CA -0.598 57.332 58.000 -0.116 0.000 0.997 35 F CB 1.284 40.228 39.000 -0.092 0.000 1.130 35 F HN 0.218 nan 8.300 nan 0.000 0.454 36 R N 2.534 122.972 120.500 -0.104 0.000 2.905 36 R HA 0.595 4.971 4.340 0.060 0.000 0.260 36 R C -0.915 175.261 176.300 -0.207 0.000 1.086 36 R CA -1.111 54.849 56.100 -0.233 0.000 0.978 36 R CB 1.981 32.007 30.300 -0.456 0.000 1.215 36 R HN 0.555 nan 8.270 nan 0.000 0.480 37 I N -0.302 120.147 120.570 -0.200 0.000 6.793 37 I HA -0.139 4.067 4.170 0.060 0.000 0.126 37 I C -2.354 173.748 176.117 -0.025 0.000 1.828 37 I CA -0.263 61.006 61.300 -0.051 0.000 2.046 37 I CB -2.405 35.554 38.000 -0.068 0.000 3.541 37 I HN 0.472 nan 8.210 nan 0.000 0.172 38 P HA 0.371 nan 4.420 nan 0.000 0.275 38 P C -0.052 177.270 177.300 0.037 0.000 1.227 38 P CA 0.407 63.478 63.100 -0.048 0.000 0.781 38 P CB 1.318 33.016 31.700 -0.004 0.000 0.906 39 T N 3.571 118.144 114.554 0.031 0.000 2.952 39 T HA 0.556 4.942 4.350 0.060 0.000 0.305 39 T C -0.529 174.247 174.700 0.126 0.000 1.064 39 T CA -0.360 61.799 62.100 0.098 0.000 1.008 39 T CB 1.143 70.077 68.868 0.110 0.000 1.078 39 T HN 0.367 nan 8.240 nan 0.000 0.459 40 I N 3.954 124.626 120.570 0.170 0.000 2.498 40 I HA 0.780 4.986 4.170 0.060 0.000 0.290 40 I C -0.939 175.300 176.117 0.205 0.000 1.032 40 I CA -0.861 60.564 61.300 0.208 0.000 1.073 40 I CB 1.071 39.229 38.000 0.264 0.000 1.251 40 I HN 0.564 nan 8.210 nan 0.000 0.426 41 V N 3.098 123.129 119.914 0.195 0.000 3.160 41 V HA 0.669 4.825 4.120 0.060 0.000 0.310 41 V C -1.219 174.961 176.094 0.144 0.000 1.181 41 V CA -0.844 61.558 62.300 0.170 0.000 1.047 41 V CB 1.893 33.813 31.823 0.161 0.000 1.068 41 V HN 0.791 nan 8.190 nan 0.000 0.441 42 N N 0.608 119.378 118.700 0.117 0.000 2.417 42 N HA 0.610 5.386 4.740 0.060 0.000 0.274 42 N C -1.263 174.283 175.510 0.061 0.000 0.987 42 N CA -0.428 52.669 53.050 0.077 0.000 0.912 42 N CB 1.705 40.234 38.487 0.070 0.000 1.177 42 N HN 0.715 nan 8.380 nan 0.000 0.490 43 V N 3.607 123.542 119.914 0.036 0.000 2.304 43 V HA 0.245 4.402 4.120 0.060 0.000 0.278 43 V C 0.055 176.141 176.094 -0.014 0.000 1.018 43 V CA -0.672 61.634 62.300 0.010 0.000 0.814 43 V CB 0.600 32.416 31.823 -0.013 0.000 1.021 43 V HN 0.902 nan 8.190 nan 0.000 0.440 44 D N 4.327 124.722 120.400 -0.008 0.000 2.708 44 D HA -0.182 4.494 4.640 0.060 0.000 0.236 44 D C 1.262 177.549 176.300 -0.023 0.000 1.146 44 D CA 2.105 56.094 54.000 -0.018 0.000 0.662 44 D CB -1.069 39.711 40.800 -0.033 0.000 1.059 44 D HN 1.391 nan 8.370 nan 0.000 0.428 45 G N -2.387 106.403 108.800 -0.016 0.000 2.195 45 G HA2 -0.229 3.767 3.960 0.060 0.000 0.246 45 G HA3 -0.229 3.767 3.960 0.060 0.000 0.246 45 G C 0.290 175.168 174.900 -0.037 0.000 0.984 45 G CA 0.119 45.204 45.100 -0.025 0.000 0.633 45 G HN 0.948 nan 8.290 nan 0.000 0.525 46 V N 2.474 122.370 119.914 -0.030 0.000 2.370 46 V HA 0.586 4.742 4.120 0.060 0.000 0.283 46 V C 0.850 176.941 176.094 -0.005 0.000 1.023 46 V CA -0.463 61.819 62.300 -0.029 0.000 0.857 46 V CB 1.543 33.352 31.823 -0.022 0.000 0.985 46 V HN 0.355 nan 8.190 nan 0.000 0.443 47 M N 4.714 124.284 119.600 -0.051 0.000 2.228 47 M HA 0.365 4.881 4.480 0.060 0.000 0.351 47 M C -0.774 175.630 176.300 0.174 0.000 1.233 47 M CA 0.091 55.401 55.300 0.017 0.000 1.129 47 M CB 1.126 33.662 32.600 -0.105 0.000 1.604 47 M HN 0.395 nan 8.290 nan 0.000 0.457 48 V N 3.009 123.066 119.914 0.239 0.000 2.483 48 V HA 0.645 4.801 4.120 0.060 0.000 0.297 48 V C -0.362 175.923 176.094 0.317 0.000 1.027 48 V CA -0.877 61.617 62.300 0.322 0.000 0.855 48 V CB 1.593 33.568 31.823 0.254 0.000 0.995 48 V HN 0.925 nan 8.190 nan 0.000 0.424 49 A N 6.215 129.249 122.820 0.357 0.000 2.288 49 A HA 0.923 5.279 4.320 0.060 0.000 0.320 49 A C -0.868 176.863 177.584 0.245 0.000 1.217 49 A CA -0.353 51.844 52.037 0.267 0.000 0.840 49 A CB 0.531 19.667 19.000 0.227 0.000 1.179 49 A HN 0.716 nan 8.150 nan 0.000 0.504 50 I N 1.620 122.252 120.570 0.103 0.000 2.474 50 I HA 0.736 4.942 4.170 0.060 0.000 0.294 50 I C 0.376 176.411 176.117 -0.137 0.000 1.005 50 I CA 0.081 61.400 61.300 0.031 0.000 1.113 50 I CB 2.156 40.192 38.000 0.060 0.000 1.289 50 I HN 0.798 nan 8.210 nan 0.000 0.436 51 A N 3.256 125.965 122.820 -0.185 0.000 2.612 51 A HA 0.645 5.001 4.320 0.060 0.000 0.293 51 A C -1.702 175.796 177.584 -0.144 0.000 1.075 51 A CA -0.760 51.115 52.037 -0.270 0.000 0.680 51 A CB 1.048 19.654 19.000 -0.656 0.000 1.279 51 A HN 0.541 nan 8.150 nan 0.000 0.411 52 D N 1.465 121.781 120.400 -0.141 0.000 2.383 52 D HA 0.468 5.144 4.640 0.060 0.000 0.252 52 D C 0.292 176.512 176.300 -0.133 0.000 1.166 52 D CA 0.973 54.888 54.000 -0.142 0.000 0.879 52 D CB 1.310 42.005 40.800 -0.175 0.000 1.164 52 D HN 0.757 nan 8.370 nan 0.000 0.462 53 A N 4.305 127.004 122.820 -0.201 0.000 2.366 53 A HA 0.299 4.655 4.320 0.060 0.000 0.322 53 A C 0.175 177.412 177.584 -0.578 0.000 1.397 53 A CA -0.667 51.098 52.037 -0.454 0.000 0.984 53 A CB 0.174 18.878 19.000 -0.493 0.000 1.149 53 A HN 0.417 nan 8.150 nan 0.000 0.540 54 R N 3.114 123.334 120.500 -0.467 0.000 2.408 54 R HA 0.200 4.576 4.340 0.060 0.000 0.308 54 R C -0.398 175.782 176.300 -0.200 0.000 1.210 54 R CA -0.115 55.831 56.100 -0.256 0.000 1.115 54 R CB 0.132 30.307 30.300 -0.208 0.000 1.127 54 R HN 0.853 nan 8.270 nan 0.000 0.523 55 Y N 1.074 121.340 120.300 -0.056 0.000 2.165 55 Y HA -0.245 4.340 4.550 0.059 0.000 0.286 55 Y C 1.995 177.877 175.900 -0.030 0.000 1.155 55 Y CA 1.341 59.419 58.100 -0.036 0.000 1.164 55 Y CB 0.353 38.860 38.460 0.079 0.000 0.978 55 Y HN 0.437 nan 8.280 nan 0.000 0.513 56 E N -1.063 119.214 120.200 0.130 0.000 2.290 56 E HA 0.097 4.483 4.350 0.060 0.000 0.199 56 E C 0.761 177.247 176.600 -0.190 0.000 0.912 56 E CA 1.109 57.518 56.400 0.015 0.000 0.924 56 E CB 0.370 30.073 29.700 0.006 0.000 0.901 56 E HN 0.398 nan 8.360 nan 0.000 0.487 57 T N -2.076 112.262 114.554 -0.360 0.000 2.792 57 T HA 0.266 4.652 4.350 0.060 0.000 0.303 57 T C 0.574 174.888 174.700 -0.644 0.000 1.310 57 T CA -0.193 61.416 62.100 -0.819 0.000 1.007 57 T CB 1.498 70.082 68.868 -0.474 0.000 1.335 57 T HN -0.106 nan 8.240 nan 0.000 0.504 58 S N -0.486 114.796 115.700 -0.696 0.000 2.575 58 S HA 0.299 4.805 4.470 0.060 0.000 0.215 58 S C 0.146 174.595 174.600 -0.252 0.000 0.966 58 S CA -0.610 57.415 58.200 -0.292 0.000 0.911 58 S CB -0.766 62.475 63.200 0.068 0.000 0.780 58 S HN 0.513 nan 8.310 nan 0.000 0.514 59 F N 3.509 123.357 119.950 -0.170 0.000 2.553 59 F HA 0.215 4.778 4.527 0.060 0.000 0.356 59 F C 1.416 177.122 175.800 -0.157 0.000 1.142 59 F CA -1.067 56.840 58.000 -0.155 0.000 1.322 59 F CB 0.183 39.105 39.000 -0.129 0.000 1.126 59 F HN 0.043 nan 8.300 nan 0.000 0.599 60 D N 0.558 120.996 120.400 0.064 0.000 2.117 60 D HA -0.155 4.521 4.640 0.060 0.000 0.197 60 D C 0.451 176.731 176.300 -0.034 0.000 0.987 60 D CA 1.424 55.402 54.000 -0.037 0.000 0.829 60 D CB -0.120 40.647 40.800 -0.055 0.000 0.961 60 D HN 0.369 nan 8.370 nan 0.000 0.460 61 N N 1.007 119.696 118.700 -0.019 0.000 3.301 61 N HA 0.109 4.885 4.740 0.060 0.000 0.289 61 N C -0.339 175.187 175.510 0.026 0.000 1.343 61 N CA -0.013 53.019 53.050 -0.031 0.000 1.136 61 N CB 0.882 39.329 38.487 -0.066 0.000 1.402 61 N HN 0.075 nan 8.380 nan 0.000 0.516 62 S N -0.707 115.027 115.700 0.056 0.000 2.811 62 S HA 0.513 5.019 4.470 0.060 0.000 0.311 62 S C -0.572 174.115 174.600 0.144 0.000 1.152 62 S CA -0.843 57.422 58.200 0.109 0.000 0.864 62 S CB 1.226 64.491 63.200 0.108 0.000 1.226 62 S HN 0.136 nan 8.310 nan 0.000 0.541 63 F N 1.359 121.335 119.950 0.043 0.000 2.466 63 F HA 0.607 5.171 4.527 0.060 0.000 0.363 63 F C -0.603 175.301 175.800 0.175 0.000 1.109 63 F CA -0.465 57.586 58.000 0.085 0.000 1.161 63 F CB -0.319 38.704 39.000 0.038 0.000 1.117 63 F HN 0.374 nan 8.300 nan 0.000 0.539 64 I N 5.510 125.970 120.570 -0.182 0.000 2.619 64 I HA 0.375 4.581 4.170 0.060 0.000 0.292 64 I C -0.831 175.191 176.117 -0.158 0.000 1.100 64 I CA -0.703 60.532 61.300 -0.109 0.000 1.043 64 I CB 2.313 40.252 38.000 -0.102 0.000 1.239 64 I HN 0.483 nan 8.210 nan 0.000 0.420 65 E N 2.411 122.571 120.200 -0.066 0.000 2.392 65 E HA 0.472 4.858 4.350 0.060 0.000 0.269 65 E C -1.245 175.304 176.600 -0.085 0.000 0.924 65 E CA -0.917 55.464 56.400 -0.032 0.000 0.784 65 E CB 2.443 32.242 29.700 0.164 0.000 1.292 65 E HN 0.416 nan 8.360 nan 0.000 0.447 66 T N 1.293 115.789 114.554 -0.097 0.000 2.728 66 T HA 0.462 4.848 4.350 0.060 0.000 0.296 66 T C -0.306 174.331 174.700 -0.105 0.000 0.940 66 T CA -0.486 61.539 62.100 -0.125 0.000 1.013 66 T CB 0.758 69.517 68.868 -0.182 0.000 0.912 66 T HN 0.466 nan 8.240 nan 0.000 0.484 67 A N 3.457 126.260 122.820 -0.028 0.000 2.295 67 A HA 0.808 5.164 4.320 0.060 0.000 0.318 67 A C -0.398 177.244 177.584 0.097 0.000 1.134 67 A CA -0.603 51.481 52.037 0.079 0.000 0.827 67 A CB 0.862 20.012 19.000 0.250 0.000 1.136 67 A HN 0.662 nan 8.150 nan 0.000 0.493 68 V N 1.681 121.691 119.914 0.161 0.000 2.789 68 V HA 0.447 4.603 4.120 0.060 0.000 0.311 68 V C -0.362 175.897 176.094 0.276 0.000 1.073 68 V CA -0.675 61.776 62.300 0.251 0.000 0.921 68 V CB 2.123 34.111 31.823 0.276 0.000 1.009 68 V HN 0.944 nan 8.190 nan 0.000 0.426 69 K N 3.536 124.105 120.400 0.282 0.000 2.324 69 K HA 0.711 5.067 4.320 0.060 0.000 0.253 69 K C -1.704 175.176 176.600 0.465 0.000 0.932 69 K CA -0.691 55.670 56.287 0.123 0.000 0.799 69 K CB 2.380 34.598 32.500 -0.469 0.000 1.154 69 K HN 0.741 nan 8.250 nan 0.000 0.425 70 Y N -1.747 118.794 120.300 0.402 0.000 2.553 70 Y HA 0.698 5.284 4.550 0.060 0.000 0.347 70 Y C -0.811 175.093 175.900 0.007 0.000 1.019 70 Y CA -1.057 57.215 58.100 0.287 0.000 1.032 70 Y CB 2.106 40.659 38.460 0.155 0.000 1.284 70 Y HN 0.397 nan 8.280 nan 0.000 0.466 71 S N 1.455 117.016 115.700 -0.231 0.000 2.571 71 S HA 0.473 4.979 4.470 0.060 0.000 0.284 71 S C -0.146 174.253 174.600 -0.335 0.000 1.128 71 S CA -0.232 57.576 58.200 -0.653 0.000 0.970 71 S CB 1.410 63.604 63.200 -1.676 0.000 1.039 71 S HN 1.359 nan 8.310 nan 0.000 0.485 72 V N 0.936 120.708 119.914 -0.237 0.000 3.647 72 V HA 0.389 4.545 4.120 0.060 0.000 0.279 72 V C 0.263 176.256 176.094 -0.168 0.000 1.314 72 V CA 0.691 62.904 62.300 -0.145 0.000 1.125 72 V CB -0.379 31.403 31.823 -0.069 0.000 0.907 72 V HN 0.805 nan 8.190 nan 0.000 0.434 73 D N -1.171 119.079 120.400 -0.250 0.000 2.804 73 D HA 0.162 4.838 4.640 0.060 0.000 0.308 73 D C 0.125 176.306 176.300 -0.199 0.000 1.371 73 D CA -0.405 53.482 54.000 -0.189 0.000 0.823 73 D CB -0.582 40.120 40.800 -0.163 0.000 1.126 73 D HN 0.245 nan 8.370 nan 0.000 0.467 74 D N 0.510 120.769 120.400 -0.236 0.000 2.737 74 D HA -0.172 4.504 4.640 0.060 0.000 0.233 74 D C 1.235 177.430 176.300 -0.174 0.000 1.155 74 D CA 1.567 55.455 54.000 -0.187 0.000 0.667 74 D CB -1.241 39.564 40.800 0.007 0.000 1.060 74 D HN 0.748 nan 8.370 nan 0.000 0.427 75 G N -1.406 107.075 108.800 -0.532 0.000 2.176 75 G HA2 -0.267 3.729 3.960 0.060 0.000 0.232 75 G HA3 -0.267 3.729 3.960 0.060 0.000 0.232 75 G C 1.199 175.987 174.900 -0.187 0.000 0.986 75 G CA 0.863 45.637 45.100 -0.543 0.000 0.643 75 G HN 0.871 nan 8.290 nan 0.000 0.522 76 A N -0.520 122.187 122.820 -0.187 0.000 1.902 76 A HA 0.415 4.771 4.320 0.060 0.000 0.217 76 A C 1.671 179.179 177.584 -0.128 0.000 1.181 76 A CA 2.719 54.707 52.037 -0.082 0.000 0.623 76 A CB -0.326 18.630 19.000 -0.074 0.000 0.818 76 A HN 2.045 nan 8.150 nan 0.000 0.443 77 T N -5.724 108.635 114.554 -0.325 0.000 2.903 77 T HA 0.569 4.955 4.350 0.060 0.000 0.299 77 T C -1.308 173.065 174.700 -0.546 0.000 1.093 77 T CA -0.738 61.204 62.100 -0.263 0.000 1.002 77 T CB 1.267 70.035 68.868 -0.167 0.000 1.127 77 T HN 0.365 nan 8.240 nan 0.000 0.488 78 W N 0.726 121.875 121.300 -0.251 0.000 3.032 78 W HA 0.652 5.348 4.660 0.060 0.000 0.335 78 W C -0.579 175.704 176.519 -0.394 0.000 1.154 78 W CA -0.579 56.555 57.345 -0.351 0.000 1.204 78 W CB 1.843 31.072 29.460 -0.384 0.000 1.416 78 W HN 0.588 nan 8.180 nan 0.000 0.521 79 N N 0.740 119.211 118.700 -0.382 0.000 2.430 79 N HA 0.659 5.435 4.740 0.060 0.000 0.298 79 N C -0.945 174.376 175.510 -0.316 0.000 1.130 79 N CA -0.499 52.285 53.050 -0.442 0.000 0.894 79 N CB 1.811 39.830 38.487 -0.780 0.000 1.209 79 N HN 0.174 nan 8.380 nan 0.000 0.503 80 T N 1.194 115.680 114.554 -0.114 0.000 2.848 80 T HA 0.533 4.919 4.350 0.060 0.000 0.285 80 T C -0.530 174.235 174.700 0.108 0.000 0.995 80 T CA -0.666 61.425 62.100 -0.015 0.000 0.970 80 T CB 1.530 70.361 68.868 -0.062 0.000 0.976 80 T HN 0.310 nan 8.240 nan 0.000 0.441 81 Q N 1.421 121.325 119.800 0.173 0.000 2.495 81 Q HA 0.562 4.938 4.340 0.060 0.000 0.287 81 Q C -1.090 174.982 176.000 0.120 0.000 1.078 81 Q CA -1.139 54.776 55.803 0.187 0.000 0.793 81 Q CB 2.274 31.189 28.738 0.296 0.000 1.459 81 Q HN 0.421 nan 8.270 nan 0.000 0.422 82 I N 1.945 122.566 120.570 0.084 0.000 2.306 82 I HA 0.185 4.391 4.170 0.060 0.000 0.288 82 I C 0.744 176.770 176.117 -0.151 0.000 1.036 82 I CA 0.197 61.507 61.300 0.016 0.000 1.221 82 I CB 0.611 38.670 38.000 0.099 0.000 1.385 82 I HN 0.898 nan 8.210 nan 0.000 0.472 83 A N 7.868 130.447 122.820 -0.401 0.000 1.897 83 A HA 0.128 4.484 4.320 0.060 0.000 0.215 83 A C 0.989 178.218 177.584 -0.591 0.000 1.181 83 A CA 1.115 52.555 52.037 -0.994 0.000 0.620 83 A CB 0.099 18.139 19.000 -1.599 0.000 0.821 83 A HN 0.619 nan 8.150 nan 0.000 0.443 84 I N 0.057 120.412 120.570 -0.358 0.000 2.478 84 I HA 0.234 4.441 4.170 0.060 0.000 0.287 84 I C -0.830 175.209 176.117 -0.130 0.000 1.042 84 I CA -0.611 60.557 61.300 -0.220 0.000 1.067 84 I CB 2.052 39.924 38.000 -0.214 0.000 1.233 84 I HN 0.043 nan 8.210 nan 0.000 0.431 85 K N 5.276 125.619 120.400 -0.095 0.000 2.154 85 K HA 0.289 4.645 4.320 0.060 0.000 0.264 85 K C 0.001 176.549 176.600 -0.086 0.000 1.008 85 K CA -0.561 55.686 56.287 -0.068 0.000 0.937 85 K CB 0.960 33.421 32.500 -0.066 0.000 1.002 85 K HN 0.675 nan 8.250 nan 0.000 0.469 86 N N -0.700 117.940 118.700 -0.102 0.000 2.405 86 N HA -0.012 4.764 4.740 0.060 0.000 0.269 86 N C 0.660 176.133 175.510 -0.060 0.000 1.249 86 N CA -0.355 52.623 53.050 -0.120 0.000 0.974 86 N CB 0.936 39.291 38.487 -0.220 0.000 1.204 86 N HN 0.538 nan 8.380 nan 0.000 0.565 87 S N -0.552 115.123 115.700 -0.042 0.000 2.481 87 S HA -0.066 4.440 4.470 0.060 0.000 0.231 87 S C 0.570 175.194 174.600 0.040 0.000 0.996 87 S CA -0.053 58.139 58.200 -0.013 0.000 0.942 87 S CB -0.348 62.840 63.200 -0.019 0.000 0.768 87 S HN 0.680 nan 8.310 nan 0.000 0.520 88 R N -0.300 120.261 120.500 0.101 0.000 3.875 88 R HA -0.175 4.201 4.340 0.060 0.000 0.321 88 R C 1.064 177.446 176.300 0.136 0.000 1.196 88 R CA 0.858 57.076 56.100 0.197 0.000 0.868 88 R CB -2.765 27.634 30.300 0.166 0.000 1.333 88 R HN 0.681 nan 8.270 nan 0.000 0.522 89 A N 0.137 123.018 122.820 0.103 0.000 2.014 89 A HA 0.062 4.418 4.320 0.060 0.000 0.218 89 A C 1.093 178.725 177.584 0.080 0.000 1.163 89 A CA 1.581 53.662 52.037 0.072 0.000 0.652 89 A CB 0.134 19.166 19.000 0.053 0.000 0.808 89 A HN 0.719 nan 8.150 nan 0.000 0.449 90 S N -2.851 112.920 115.700 0.119 0.000 2.672 90 S HA 0.358 4.864 4.470 0.060 0.000 0.271 90 S C 0.665 175.358 174.600 0.156 0.000 1.171 90 S CA 0.402 58.663 58.200 0.103 0.000 0.817 90 S CB 0.614 63.862 63.200 0.080 0.000 1.150 90 S HN 0.816 nan 8.310 nan 0.000 0.478 91 S N -0.131 115.623 115.700 0.090 0.000 2.507 91 S HA -0.035 4.471 4.470 0.060 0.000 0.235 91 S C 1.336 176.060 174.600 0.207 0.000 0.988 91 S CA 0.916 59.159 58.200 0.072 0.000 0.944 91 S CB -0.951 62.246 63.200 -0.004 0.000 0.762 91 S HN 1.735 nan 8.310 nan 0.000 0.526 92 V N -2.171 117.863 119.914 0.200 0.000 3.276 92 V HA 0.437 4.593 4.120 0.060 0.000 0.319 92 V C 0.227 176.424 176.094 0.172 0.000 1.427 92 V CA -0.693 61.718 62.300 0.185 0.000 1.102 92 V CB -0.478 31.403 31.823 0.097 0.000 1.020 92 V HN 0.248 nan 8.190 nan 0.000 0.456 93 S N 3.273 119.098 115.700 0.209 0.000 2.558 93 S HA 0.500 5.007 4.470 0.060 0.000 0.288 93 S C 0.215 174.781 174.600 -0.057 0.000 1.318 93 S CA 0.031 58.293 58.200 0.104 0.000 1.056 93 S CB 0.139 63.410 63.200 0.118 0.000 0.853 93 S HN 0.947 nan 8.310 nan 0.000 0.505 94 R N -0.355 120.133 120.500 -0.020 0.000 2.579 94 R HA 0.546 4.922 4.340 0.060 0.000 0.260 94 R C -1.679 174.621 176.300 0.000 0.000 1.103 94 R CA -0.991 55.079 56.100 -0.050 0.000 0.942 94 R CB 0.378 30.693 30.300 0.024 0.000 1.251 94 R HN 0.390 nan 8.270 nan 0.000 0.450 95 V N 0.892 120.765 119.914 -0.069 0.000 2.581 95 V HA 0.864 5.020 4.120 0.060 0.000 0.303 95 V C 0.033 176.091 176.094 -0.059 0.000 1.041 95 V CA -0.845 61.412 62.300 -0.071 0.000 0.907 95 V CB 1.230 32.982 31.823 -0.119 0.000 0.994 95 V HN 1.018 nan 8.190 nan 0.000 0.442 96 M N 0.866 120.440 119.600 -0.044 0.000 2.833 96 M HA 0.698 5.214 4.480 0.060 0.000 0.270 96 M C -1.214 175.045 176.300 -0.068 0.000 1.209 96 M CA -0.603 54.665 55.300 -0.054 0.000 0.826 96 M CB 1.827 34.408 32.600 -0.032 0.000 1.657 96 M HN 0.519 nan 8.290 nan 0.000 0.492 97 D N 0.298 120.660 120.400 -0.063 0.000 2.746 97 D HA -0.053 4.623 4.640 0.060 0.000 0.241 97 D C -0.274 175.999 176.300 -0.045 0.000 1.140 97 D CA 1.494 55.470 54.000 -0.040 0.000 0.707 97 D CB -1.178 39.587 40.800 -0.059 0.000 1.034 97 D HN 1.035 nan 8.370 nan 0.000 0.423 98 A N 0.550 123.351 122.820 -0.033 0.000 2.477 98 A HA 0.498 4.854 4.320 0.060 0.000 0.246 98 A C 0.794 178.398 177.584 0.034 0.000 1.078 98 A CA 0.419 52.444 52.037 -0.020 0.000 0.770 98 A CB 0.620 19.610 19.000 -0.018 0.000 1.011 98 A HN 0.168 nan 8.150 nan 0.000 0.494 99 T N 1.856 116.442 114.554 0.053 0.000 2.848 99 T HA 0.561 4.948 4.350 0.060 0.000 0.285 99 T C -0.679 174.210 174.700 0.316 0.000 0.995 99 T CA -0.389 61.808 62.100 0.163 0.000 0.970 99 T CB 1.415 70.354 68.868 0.119 0.000 0.976 99 T HN 0.511 nan 8.240 nan 0.000 0.441 100 V N 4.072 124.188 119.914 0.336 0.000 2.656 100 V HA 0.601 4.757 4.120 0.060 0.000 0.307 100 V C -0.630 175.628 176.094 0.273 0.000 1.051 100 V CA -0.847 61.646 62.300 0.323 0.000 0.893 100 V CB 1.879 33.843 31.823 0.236 0.000 0.999 100 V HN 0.815 nan 8.190 nan 0.000 0.426 101 I N 3.880 124.609 120.570 0.266 0.000 2.465 101 I HA 0.517 4.723 4.170 0.060 0.000 0.291 101 I C -0.729 175.542 176.117 0.256 0.000 1.014 101 I CA -0.950 60.450 61.300 0.166 0.000 1.093 101 I CB 2.306 40.300 38.000 -0.011 0.000 1.267 101 I HN 0.269 nan 8.210 nan 0.000 0.431 102 V N 6.126 126.149 119.914 0.181 0.000 2.394 102 V HA 0.405 4.561 4.120 0.060 0.000 0.282 102 V C -0.114 176.075 176.094 0.158 0.000 1.031 102 V CA -0.541 61.857 62.300 0.164 0.000 0.881 102 V CB 1.528 33.420 31.823 0.114 0.000 0.982 102 V HN 0.635 nan 8.190 nan 0.000 0.451 103 K N 3.594 124.112 120.400 0.196 0.000 2.613 103 K HA 0.589 4.945 4.320 0.060 0.000 0.248 103 K C 0.550 177.214 176.600 0.108 0.000 0.959 103 K CA 0.386 56.763 56.287 0.151 0.000 0.855 103 K CB 1.395 34.000 32.500 0.175 0.000 1.143 103 K HN 0.946 nan 8.250 nan 0.000 0.437 104 G N 3.673 112.506 108.800 0.056 0.000 2.591 104 G HA2 -0.394 3.602 3.960 0.060 0.000 0.298 104 G HA3 -0.394 3.602 3.960 0.060 0.000 0.298 104 G C 0.161 175.061 174.900 -0.000 0.000 1.195 104 G CA 0.526 45.640 45.100 0.023 0.000 0.989 104 G HN 0.823 nan 8.290 nan 0.000 0.551 105 N N 1.078 119.760 118.700 -0.030 0.000 2.276 105 N HA 0.170 4.947 4.740 0.060 0.000 0.212 105 N C 0.097 175.534 175.510 -0.122 0.000 1.127 105 N CA 0.440 53.447 53.050 -0.073 0.000 0.834 105 N CB 0.430 38.864 38.487 -0.087 0.000 1.014 105 N HN 0.474 nan 8.380 nan 0.000 0.491 106 K N 0.755 121.096 120.400 -0.099 0.000 2.203 106 K HA 0.441 4.797 4.320 0.060 0.000 0.251 106 K C -0.707 175.783 176.600 -0.183 0.000 0.944 106 K CA -0.688 55.467 56.287 -0.221 0.000 0.829 106 K CB 2.290 34.623 32.500 -0.278 0.000 1.125 106 K HN 0.051 nan 8.250 nan 0.000 0.430 107 L N 2.776 123.835 121.223 -0.273 0.000 2.333 107 L HA 0.400 4.776 4.340 0.060 0.000 0.280 107 L C -0.903 175.881 176.870 -0.143 0.000 1.004 107 L CA -0.711 54.092 54.840 -0.062 0.000 0.820 107 L CB 0.847 42.949 42.059 0.072 0.000 1.247 107 L HN 0.415 nan 8.230 nan 0.000 0.416 108 Y N 4.188 124.614 120.300 0.210 0.000 2.353 108 Y HA 0.564 5.150 4.550 0.059 0.000 0.340 108 Y C 0.002 176.113 175.900 0.352 0.000 0.972 108 Y CA -0.414 57.859 58.100 0.288 0.000 1.157 108 Y CB 1.011 39.652 38.460 0.303 0.000 1.157 108 Y HN 0.350 nan 8.280 nan 0.000 0.495 109 I N 5.180 125.989 120.570 0.398 0.000 2.406 109 I HA 0.271 4.477 4.170 0.060 0.000 0.290 109 I C -1.153 175.042 176.117 0.131 0.000 0.999 109 I CA -1.011 60.451 61.300 0.270 0.000 1.124 109 I CB 1.822 39.922 38.000 0.166 0.000 1.289 109 I HN 0.357 nan 8.210 nan 0.000 0.441 110 L N 9.220 130.437 121.223 -0.010 0.000 2.305 110 L HA 0.684 5.060 4.340 0.060 0.000 0.284 110 L C -0.522 176.214 176.870 -0.223 0.000 1.013 110 L CA -0.404 54.280 54.840 -0.261 0.000 0.819 110 L CB 1.510 43.133 42.059 -0.728 0.000 1.227 110 L HN 0.414 nan 8.230 nan 0.000 0.417 111 V N 1.766 121.540 119.914 -0.233 0.000 2.962 111 V HA 0.966 5.122 4.120 0.060 0.000 0.313 111 V C 0.287 176.212 176.094 -0.282 0.000 1.099 111 V CA -0.384 61.789 62.300 -0.211 0.000 0.971 111 V CB 1.302 33.028 31.823 -0.162 0.000 1.028 111 V HN 0.886 nan 8.190 nan 0.000 0.430 112 G N 0.845 109.507 108.800 -0.230 0.000 2.415 112 G HA2 0.503 4.500 3.960 0.060 0.000 0.269 112 G HA3 0.503 4.500 3.960 0.060 0.000 0.269 112 G C -0.309 174.417 174.900 -0.290 0.000 1.209 112 G CA 0.012 44.956 45.100 -0.261 0.000 0.835 112 G HN 1.196 nan 8.290 nan 0.000 0.534 113 S N 0.629 115.960 115.700 -0.615 0.000 2.532 113 S HA 0.787 5.293 4.470 0.060 0.000 0.299 113 S C -1.238 172.947 174.600 -0.692 0.000 1.105 113 S CA -0.687 57.244 58.200 -0.447 0.000 1.018 113 S CB 0.483 63.458 63.200 -0.375 0.000 1.021 113 S HN 0.357 nan 8.310 nan 0.000 0.483 114 F N 3.176 123.115 119.950 -0.018 0.000 2.576 114 F HA 0.531 5.096 4.527 0.063 0.000 0.313 114 F C 1.079 176.887 175.800 0.014 0.000 1.078 114 F CA -0.900 57.129 58.000 0.049 0.000 0.921 114 F CB 1.983 41.052 39.000 0.115 0.000 1.232 114 F HN 0.467 nan 8.300 nan 0.000 0.459 115 N N 1.082 119.891 118.700 0.181 0.000 2.428 115 N HA 0.013 4.789 4.740 0.060 0.000 0.181 115 N C 1.007 176.582 175.510 0.108 0.000 1.028 115 N CA 0.937 54.049 53.050 0.103 0.000 0.877 115 N CB 0.176 38.696 38.487 0.055 0.000 1.064 115 N HN 0.722 nan 8.380 nan 0.000 0.434 116 K N -0.619 119.842 120.400 0.101 0.000 2.608 116 K HA 0.122 4.478 4.320 0.060 0.000 0.209 116 K C -0.274 176.341 176.600 0.025 0.000 1.369 116 K CA -0.177 56.146 56.287 0.060 0.000 1.029 116 K CB -0.022 32.499 32.500 0.036 0.000 1.139 116 K HN -0.059 nan 8.250 nan 0.000 0.623 117 T N 0.007 114.567 114.554 0.010 0.000 2.930 117 T HA 0.255 4.641 4.350 0.060 0.000 0.306 117 T C 0.635 175.321 174.700 -0.024 0.000 1.045 117 T CA -0.533 61.523 62.100 -0.073 0.000 1.134 117 T CB 1.660 70.353 68.868 -0.290 0.000 0.961 117 T HN 0.221 nan 8.240 nan 0.000 0.545 118 R N 1.297 121.776 120.500 -0.034 0.000 2.290 118 R HA 0.165 4.542 4.340 0.060 0.000 0.197 118 R C 0.701 176.973 176.300 -0.048 0.000 0.913 118 R CA -0.125 55.950 56.100 -0.041 0.000 1.040 118 R CB 0.120 30.388 30.300 -0.053 0.000 0.992 118 R HN 0.810 nan 8.270 nan 0.000 0.500 119 N N -1.032 117.670 118.700 0.004 0.000 2.592 119 N HA 0.193 4.969 4.740 0.060 0.000 0.292 119 N C -0.658 174.896 175.510 0.073 0.000 1.260 119 N CA -0.642 52.414 53.050 0.011 0.000 0.910 119 N CB 0.913 39.407 38.487 0.012 0.000 1.257 119 N HN -0.313 nan 8.380 nan 0.000 0.569 120 S N -0.087 115.582 115.700 -0.053 0.000 2.617 120 S HA 0.126 4.632 4.470 0.060 0.000 0.269 120 S C 1.175 175.510 174.600 -0.442 0.000 1.292 120 S CA -0.899 57.209 58.200 -0.153 0.000 1.010 120 S CB 0.374 63.500 63.200 -0.123 0.000 0.944 120 S HN 0.761 nan 8.310 nan 0.000 0.536 121 W N 1.857 122.739 121.300 -0.696 0.000 2.350 121 W HA -0.172 4.518 4.660 0.051 0.000 0.289 121 W C 1.388 177.508 176.519 -0.663 0.000 1.215 121 W CA 1.873 58.639 57.345 -0.965 0.000 1.236 121 W CB -2.073 27.119 29.460 -0.447 0.000 1.130 121 W HN 0.770 nan 8.180 nan 0.000 0.541 122 T N -0.843 112.970 114.554 -1.236 0.000 2.962 122 T HA -0.167 4.219 4.350 0.060 0.000 0.270 122 T C 1.585 175.969 174.700 -0.527 0.000 1.088 122 T CA 1.303 62.772 62.100 -1.052 0.000 1.127 122 T CB -0.404 67.876 68.868 -0.980 0.000 0.883 122 T HN 0.067 nan 8.240 nan 0.000 0.493 123 Q N 0.335 119.890 119.800 -0.409 0.000 2.392 123 Q HA 0.159 4.535 4.340 0.060 0.000 0.203 123 Q C 0.024 176.016 176.000 -0.014 0.000 0.917 123 Q CA 0.239 55.936 55.803 -0.177 0.000 0.939 123 Q CB -0.188 28.483 28.738 -0.112 0.000 1.063 123 Q HN 0.662 nan 8.270 nan 0.000 0.516 124 H N 1.284 120.310 119.070 -0.074 0.000 2.771 124 H HA 0.032 4.621 4.556 0.056 0.000 0.364 124 H C 1.568 176.890 175.328 -0.009 0.000 1.133 124 H CA 0.423 56.466 56.048 -0.009 0.000 1.423 124 H CB 0.612 30.413 29.762 0.064 0.000 1.425 124 H HN 0.167 nan 8.280 nan 0.000 0.606 125 R N 0.410 120.990 120.500 0.133 0.000 2.193 125 R HA -0.010 4.367 4.340 0.060 0.000 0.213 125 R C -0.630 175.717 176.300 0.078 0.000 1.055 125 R CA 1.181 57.323 56.100 0.070 0.000 0.995 125 R CB 0.095 30.418 30.300 0.039 0.000 0.893 125 R HN 0.685 nan 8.270 nan 0.000 0.459 126 D N -2.416 118.056 120.400 0.120 0.000 2.838 126 D HA 0.202 4.878 4.640 0.060 0.000 0.334 126 D C -0.012 176.408 176.300 0.199 0.000 1.315 126 D CA -0.511 53.565 54.000 0.126 0.000 0.917 126 D CB 0.177 41.037 40.800 0.100 0.000 1.435 126 D HN -0.089 nan 8.370 nan 0.000 0.517 127 G N -1.179 107.756 108.800 0.226 0.000 3.314 127 G HA2 0.146 4.142 3.960 0.060 0.000 0.238 127 G HA3 0.146 4.142 3.960 0.060 0.000 0.238 127 G C 0.937 176.078 174.900 0.402 0.000 1.184 127 G CA 0.458 45.770 45.100 0.353 0.000 0.806 127 G HN 0.488 nan 8.290 nan 0.000 0.536 128 S N -0.221 115.628 115.700 0.249 0.000 2.423 128 S HA -0.109 4.397 4.470 0.060 0.000 0.231 128 S C 1.554 176.247 174.600 0.154 0.000 1.014 128 S CA 1.302 59.606 58.200 0.172 0.000 0.965 128 S CB 0.017 63.279 63.200 0.104 0.000 0.785 128 S HN 0.222 nan 8.310 nan 0.000 0.495 129 D N -0.147 120.373 120.400 0.200 0.000 2.340 129 D HA 0.153 4.829 4.640 0.060 0.000 0.220 129 D C -0.235 176.198 176.300 0.220 0.000 1.039 129 D CA -0.153 53.958 54.000 0.185 0.000 0.866 129 D CB 0.116 41.008 40.800 0.153 0.000 0.913 129 D HN 0.662 nan 8.370 nan 0.000 0.523 130 W N 1.034 122.308 121.300 -0.044 0.000 2.666 130 W HA 0.515 5.189 4.660 0.023 0.000 0.334 130 W C -1.257 175.059 176.519 -0.338 0.000 1.051 130 W CA -0.650 56.475 57.345 -0.365 0.000 1.224 130 W CB 1.104 30.459 29.460 -0.176 0.000 1.405 130 W HN -0.302 nan 8.180 nan 0.000 0.513 131 E N 5.863 125.269 120.200 -1.324 0.000 2.292 131 E HA 0.275 4.661 4.350 0.060 0.000 0.272 131 E C -2.553 173.096 176.600 -1.585 0.000 0.881 131 E CA -2.222 53.254 56.400 -1.540 0.000 0.754 131 E CB 2.791 32.030 29.700 -0.769 0.000 1.201 131 E HN 0.123 nan 8.360 nan 0.000 0.425 132 P HA 0.229 nan 4.420 nan 0.000 0.292 132 P C -0.792 176.151 177.300 -0.595 0.000 1.326 132 P CA -0.202 62.340 63.100 -0.930 0.000 0.787 132 P CB 0.529 31.563 31.700 -1.110 0.000 0.903 133 L N 4.277 125.231 121.223 -0.449 0.000 2.307 133 L HA 0.485 4.861 4.340 0.060 0.000 0.284 133 L C 0.243 176.990 176.870 -0.204 0.000 1.023 133 L CA -1.161 53.505 54.840 -0.290 0.000 0.810 133 L CB 1.706 43.619 42.059 -0.244 0.000 1.231 133 L HN 0.242 nan 8.230 nan 0.000 0.423 134 L N 4.344 125.500 121.223 -0.112 0.000 2.296 134 L HA 0.637 5.013 4.340 0.060 0.000 0.286 134 L C -0.716 176.203 176.870 0.081 0.000 1.023 134 L CA -0.179 54.663 54.840 0.003 0.000 0.812 134 L CB 1.739 43.842 42.059 0.075 0.000 1.223 134 L HN 0.279 nan 8.230 nan 0.000 0.421 135 V N 5.540 125.534 119.914 0.134 0.000 2.588 135 V HA 0.511 4.667 4.120 0.060 0.000 0.304 135 V C -0.624 175.610 176.094 0.232 0.000 1.042 135 V CA -0.747 61.654 62.300 0.169 0.000 0.877 135 V CB 2.122 34.026 31.823 0.136 0.000 0.996 135 V HN 0.487 nan 8.190 nan 0.000 0.425 136 V N 3.490 123.500 119.914 0.161 0.000 2.394 136 V HA 0.777 4.933 4.120 0.060 0.000 0.282 136 V C 0.705 176.760 176.094 -0.066 0.000 1.031 136 V CA -0.234 62.045 62.300 -0.035 0.000 0.881 136 V CB 1.547 33.287 31.823 -0.139 0.000 0.982 136 V HN 0.969 nan 8.190 nan 0.000 0.451 137 G N 2.967 111.582 108.800 -0.308 0.000 2.416 137 G HA2 0.649 4.646 3.960 0.060 0.000 0.329 137 G HA3 0.649 4.646 3.960 0.060 0.000 0.329 137 G C -1.055 173.446 174.900 -0.666 0.000 1.173 137 G CA -0.408 44.134 45.100 -0.930 0.000 0.929 137 G HN 0.692 nan 8.290 nan 0.000 0.475 138 E N 1.231 121.061 120.200 -0.616 0.000 2.176 138 E HA 0.475 4.861 4.350 0.060 0.000 0.267 138 E C -0.966 175.383 176.600 -0.419 0.000 0.893 138 E CA -0.609 55.544 56.400 -0.411 0.000 0.761 138 E CB 1.995 31.527 29.700 -0.280 0.000 1.133 138 E HN 0.209 nan 8.360 nan 0.000 0.409 139 V N 4.057 123.774 119.914 -0.328 0.000 2.383 139 V HA 0.321 4.477 4.120 0.060 0.000 0.275 139 V C -0.173 175.797 176.094 -0.206 0.000 1.036 139 V CA -0.363 61.759 62.300 -0.297 0.000 0.889 139 V CB 1.531 33.209 31.823 -0.242 0.000 0.985 139 V HN 0.727 nan 8.190 nan 0.000 0.459 140 T N 5.794 120.232 114.554 -0.194 0.000 2.792 140 T HA 0.439 4.825 4.350 0.060 0.000 0.280 140 T C -0.302 174.336 174.700 -0.103 0.000 0.990 140 T CA -0.721 61.301 62.100 -0.129 0.000 0.960 140 T CB 1.166 69.966 68.868 -0.113 0.000 0.939 140 T HN 0.531 nan 8.240 nan 0.000 0.439 141 K N 2.037 122.392 120.400 -0.076 0.000 2.123 141 K HA 0.726 5.083 4.320 0.060 0.000 0.259 141 K C -0.287 176.289 176.600 -0.040 0.000 0.960 141 K CA -0.742 55.513 56.287 -0.053 0.000 0.872 141 K CB 1.453 33.925 32.500 -0.047 0.000 1.079 141 K HN 0.740 nan 8.250 nan 0.000 0.440 142 S N -0.069 115.613 115.700 -0.029 0.000 2.546 142 S HA 0.710 5.216 4.470 0.060 0.000 0.272 142 S C -1.317 173.271 174.600 -0.019 0.000 1.140 142 S CA -1.027 57.159 58.200 -0.024 0.000 0.920 142 S CB 1.879 65.067 63.200 -0.021 0.000 1.083 142 S HN 0.623 nan 8.310 nan 0.000 0.476 143 A N 1.603 124.412 122.820 -0.018 0.000 2.342 143 A HA 1.023 5.379 4.320 0.060 0.000 0.323 143 A C -0.123 177.453 177.584 -0.014 0.000 1.125 143 A CA -0.517 51.510 52.037 -0.016 0.000 0.785 143 A CB 1.211 20.200 19.000 -0.017 0.000 1.221 143 A HN 2.112 nan 8.150 nan 0.000 0.463 144 A N 2.444 125.257 122.820 -0.013 0.000 2.589 144 A HA 0.626 4.982 4.320 0.060 0.000 0.296 144 A C -0.068 177.510 177.584 -0.010 0.000 1.062 144 A CA -0.345 51.685 52.037 -0.011 0.000 0.686 144 A CB 0.556 19.550 19.000 -0.009 0.000 1.282 144 A HN 1.860 nan 8.150 nan 0.000 0.404 145 N N 0.789 119.483 118.700 -0.009 0.000 2.701 145 N HA -0.263 4.513 4.740 0.060 0.000 0.257 145 N C 0.994 176.498 175.510 -0.010 0.000 0.969 145 N CA 1.911 54.955 53.050 -0.009 0.000 0.786 145 N CB -1.603 36.879 38.487 -0.008 0.000 0.917 145 N HN 2.547 nan 8.380 nan 0.000 0.541 146 G N -1.684 107.109 108.800 -0.011 0.000 2.168 146 G HA2 -0.375 3.621 3.960 0.060 0.000 0.257 146 G HA3 -0.375 3.621 3.960 0.060 0.000 0.257 146 G C -0.065 174.826 174.900 -0.015 0.000 0.997 146 G CA 1.006 46.098 45.100 -0.013 0.000 0.708 146 G HN 0.659 nan 8.290 nan 0.000 0.520 147 K N 1.258 121.648 120.400 -0.016 0.000 2.339 147 K HA 0.548 4.904 4.320 0.060 0.000 0.264 147 K C 0.244 176.833 176.600 -0.019 0.000 0.986 147 K CA -0.230 56.046 56.287 -0.019 0.000 0.866 147 K CB 1.351 33.840 32.500 -0.017 0.000 1.103 147 K HN 0.101 nan 8.250 nan 0.000 0.441 148 T N 2.120 116.660 114.554 -0.024 0.000 2.869 148 T HA 0.349 4.735 4.350 0.060 0.000 0.295 148 T C 0.174 174.862 174.700 -0.021 0.000 0.987 148 T CA -0.453 61.633 62.100 -0.023 0.000 1.109 148 T CB 0.729 69.580 68.868 -0.029 0.000 0.932 148 T HN 0.737 nan 8.240 nan 0.000 0.518 149 T N -0.866 113.682 114.554 -0.010 0.000 2.865 149 T HA 0.851 5.237 4.350 0.060 0.000 0.294 149 T C -1.037 173.676 174.700 0.021 0.000 1.119 149 T CA -1.035 61.072 62.100 0.011 0.000 1.007 149 T CB 1.986 70.863 68.868 0.015 0.000 1.225 149 T HN 0.800 nan 8.240 nan 0.000 0.515 150 A N 0.901 123.767 122.820 0.077 0.000 2.556 150 A HA 0.952 5.308 4.320 0.060 0.000 0.294 150 A C -0.125 177.491 177.584 0.052 0.000 1.091 150 A CA -0.702 51.354 52.037 0.032 0.000 0.704 150 A CB 1.535 20.538 19.000 0.004 0.000 1.300 150 A HN 1.572 nan 8.150 nan 0.000 0.406 151 T N -1.239 113.246 114.554 -0.116 0.000 2.916 151 T HA 0.792 5.178 4.350 0.060 0.000 0.292 151 T C -0.694 173.764 174.700 -0.402 0.000 1.055 151 T CA -0.505 61.494 62.100 -0.169 0.000 1.009 151 T CB 1.116 69.940 68.868 -0.073 0.000 1.118 151 T HN 0.571 nan 8.240 nan 0.000 0.497 152 I N 2.391 122.685 120.570 -0.460 0.000 2.447 152 I HA 0.429 4.635 4.170 0.060 0.000 0.287 152 I C 0.082 175.907 176.117 -0.488 0.000 1.023 152 I CA -0.937 60.027 61.300 -0.560 0.000 1.083 152 I CB 2.250 39.847 38.000 -0.672 0.000 1.245 152 I HN 0.897 nan 8.210 nan 0.000 0.434 153 S N 3.974 119.359 115.700 -0.524 0.000 2.489 153 S HA 0.612 5.119 4.470 0.060 0.000 0.291 153 S C -1.407 172.866 174.600 -0.546 0.000 1.151 153 S CA -0.637 57.347 58.200 -0.361 0.000 1.082 153 S CB 0.961 64.043 63.200 -0.197 0.000 1.019 153 S HN 0.517 nan 8.310 nan 0.000 0.492 154 W N 1.318 122.594 121.300 -0.038 0.000 2.532 154 W HA 0.610 5.306 4.660 0.059 0.000 0.321 154 W C 0.799 177.301 176.519 -0.029 0.000 1.037 154 W CA -0.708 56.617 57.345 -0.034 0.000 1.220 154 W CB 1.714 31.165 29.460 -0.016 0.000 1.361 154 W HN 1.092 nan 8.180 nan 0.000 0.468 155 G N 2.307 111.224 108.800 0.195 0.000 2.634 155 G HA2 0.244 4.240 3.960 0.060 0.000 0.255 155 G HA3 0.244 4.240 3.960 0.060 0.000 0.255 155 G C -0.593 174.379 174.900 0.120 0.000 1.205 155 G CA -0.644 44.523 45.100 0.111 0.000 0.884 155 G HN 0.282 nan 8.290 nan 0.000 0.549 156 K N 0.893 121.336 120.400 0.072 0.000 2.401 156 K HA 0.289 4.645 4.320 0.060 0.000 0.278 156 K C -1.992 174.635 176.600 0.045 0.000 1.018 156 K CA -0.979 55.337 56.287 0.048 0.000 0.981 156 K CB 0.630 33.148 32.500 0.029 0.000 0.933 156 K HN 0.144 nan 8.250 nan 0.000 0.477 157 P HA 0.056 nan 4.420 nan 0.000 0.269 157 P C -1.049 176.245 177.300 -0.010 0.000 1.209 157 P CA -0.370 62.728 63.100 -0.003 0.000 0.776 157 P CB 0.692 32.361 31.700 -0.051 0.000 0.876 158 V N 1.822 121.733 119.914 -0.005 0.000 2.487 158 V HA 0.301 4.457 4.120 0.060 0.000 0.298 158 V C 0.298 176.355 176.094 -0.061 0.000 1.028 158 V CA -0.590 61.707 62.300 -0.004 0.000 0.860 158 V CB 1.716 33.575 31.823 0.061 0.000 0.991 158 V HN 0.573 nan 8.190 nan 0.000 0.427 159 S N 4.352 119.994 115.700 -0.096 0.000 2.528 159 S HA 0.384 4.890 4.470 0.060 0.000 0.277 159 S C 0.696 175.236 174.600 -0.100 0.000 1.297 159 S CA -0.487 57.608 58.200 -0.174 0.000 1.052 159 S CB 0.365 63.434 63.200 -0.218 0.000 0.917 159 S HN 0.622 nan 8.310 nan 0.000 0.492 160 L N 4.837 125.984 121.223 -0.126 0.000 2.611 160 L HA 0.210 4.586 4.340 0.060 0.000 0.229 160 L C 2.198 179.136 176.870 0.115 0.000 1.137 160 L CA 0.000 54.860 54.840 0.033 0.000 0.901 160 L CB -0.323 41.774 42.059 0.063 0.000 1.098 160 L HN 0.712 nan 8.230 nan 0.000 0.456 161 K N 1.662 122.014 120.400 -0.079 0.000 2.074 161 K HA -0.158 4.198 4.320 0.060 0.000 0.209 161 K C -0.592 176.116 176.600 0.181 0.000 1.048 161 K CA 1.525 57.795 56.287 -0.028 0.000 0.926 161 K CB -0.502 31.836 32.500 -0.271 0.000 0.713 161 K HN 0.183 nan 8.250 nan 0.000 0.444 162 P HA -0.109 nan 4.420 nan 0.000 0.225 162 P C 0.453 177.870 177.300 0.195 0.000 1.148 162 P CA 1.018 64.202 63.100 0.139 0.000 0.779 162 P CB 0.085 31.840 31.700 0.092 0.000 0.780 163 L N -3.124 118.265 121.223 0.277 0.000 2.607 163 L HA 0.184 4.561 4.340 0.060 0.000 0.228 163 L C 0.687 177.823 176.870 0.443 0.000 1.123 163 L CA -0.342 54.700 54.840 0.337 0.000 0.890 163 L CB -0.337 41.952 42.059 0.383 0.000 1.103 163 L HN -0.074 nan 8.230 nan 0.000 0.468 164 F N 3.584 123.671 119.950 0.229 0.000 2.421 164 F HA 0.435 4.985 4.527 0.040 0.000 0.358 164 F C -1.942 173.792 175.800 -0.110 0.000 1.115 164 F CA -3.661 54.384 58.000 0.074 0.000 1.160 164 F CB 0.288 39.514 39.000 0.377 0.000 1.123 164 F HN -0.184 nan 8.300 nan 0.000 0.508 165 P HA 0.089 nan 4.420 nan 0.000 0.266 165 P C -0.141 176.632 177.300 -0.879 0.000 1.193 165 P CA 0.260 62.950 63.100 -0.683 0.000 0.770 165 P CB 0.745 31.884 31.700 -0.935 0.000 0.836 166 A N 2.010 124.514 122.820 -0.527 0.000 2.119 166 A HA 0.032 4.389 4.320 0.060 0.000 0.216 166 A C 0.500 177.814 177.584 -0.449 0.000 1.152 166 A CA 1.166 52.961 52.037 -0.403 0.000 0.708 166 A CB -0.582 18.294 19.000 -0.207 0.000 0.805 166 A HN 0.702 nan 8.150 nan 0.000 0.460 167 E N -2.703 117.153 120.200 -0.573 0.000 2.430 167 E HA 0.669 5.055 4.350 0.060 0.000 0.279 167 E C -1.204 174.973 176.600 -0.704 0.000 1.003 167 E CA -0.753 55.360 56.400 -0.478 0.000 0.801 167 E CB 0.542 30.107 29.700 -0.224 0.000 1.313 167 E HN 0.043 nan 8.360 nan 0.000 0.459 168 F N 0.836 120.738 119.950 -0.080 0.000 2.540 168 F HA 0.355 4.927 4.527 0.075 0.000 0.317 168 F C -0.107 175.654 175.800 -0.065 0.000 1.104 168 F CA -1.055 56.910 58.000 -0.060 0.000 0.913 168 F CB 1.879 40.876 39.000 -0.005 0.000 1.170 168 F HN 0.495 nan 8.300 nan 0.000 0.450 169 D N 2.335 122.801 120.400 0.110 0.000 2.737 169 D HA -0.212 4.464 4.640 0.060 0.000 0.233 169 D C 1.357 177.664 176.300 0.012 0.000 1.155 169 D CA 1.796 55.815 54.000 0.032 0.000 0.667 169 D CB -1.070 39.728 40.800 -0.004 0.000 1.060 169 D HN 1.091 nan 8.370 nan 0.000 0.427 170 G N -0.291 108.506 108.800 -0.005 0.000 2.212 170 G HA2 -0.359 3.637 3.960 0.060 0.000 0.266 170 G HA3 -0.359 3.637 3.960 0.060 0.000 0.266 170 G C 0.425 175.314 174.900 -0.019 0.000 0.978 170 G CA 0.372 45.460 45.100 -0.021 0.000 0.632 170 G HN 0.639 nan 8.290 nan 0.000 0.537 171 I N 1.552 122.122 120.570 0.001 0.000 2.385 171 I HA 0.580 4.786 4.170 0.060 0.000 0.294 171 I C 0.698 176.811 176.117 -0.006 0.000 0.988 171 I CA -1.261 60.044 61.300 0.009 0.000 1.265 171 I CB 0.600 38.626 38.000 0.044 0.000 1.388 171 I HN 0.071 nan 8.210 nan 0.000 0.480 172 L N 6.736 127.944 121.223 -0.024 0.000 2.453 172 L HA 0.188 4.564 4.340 0.060 0.000 0.272 172 L C 0.708 177.563 176.870 -0.025 0.000 1.182 172 L CA -0.269 54.535 54.840 -0.061 0.000 0.858 172 L CB 0.679 42.713 42.059 -0.042 0.000 1.120 172 L HN 0.664 nan 8.230 nan 0.000 0.474 173 T N -0.648 113.830 114.554 -0.126 0.000 2.882 173 T HA 0.239 4.625 4.350 0.060 0.000 0.287 173 T C 0.445 175.177 174.700 0.054 0.000 1.014 173 T CA -0.655 61.409 62.100 -0.060 0.000 1.049 173 T CB 2.494 71.044 68.868 -0.530 0.000 1.001 173 T HN 0.710 nan 8.240 nan 0.000 0.525 174 K N 0.085 120.591 120.400 0.177 0.000 2.354 174 K HA 0.289 4.645 4.320 0.060 0.000 0.210 174 K C 0.165 176.794 176.600 0.048 0.000 1.184 174 K CA 0.003 56.367 56.287 0.128 0.000 0.880 174 K CB 0.748 33.276 32.500 0.046 0.000 1.328 174 K HN 0.828 nan 8.250 nan 0.000 0.466 175 E N -0.861 119.269 120.200 -0.117 0.000 2.430 175 E HA 0.302 4.689 4.350 0.060 0.000 0.279 175 E C -1.659 174.625 176.600 -0.525 0.000 1.003 175 E CA -0.924 54.853 56.400 -1.039 0.000 0.801 175 E CB 2.161 31.244 29.700 -1.028 0.000 1.313 175 E HN 0.141 nan 8.360 nan 0.000 0.459 176 F N 0.388 119.715 119.950 -1.038 0.000 2.613 176 F HA 0.782 5.338 4.527 0.048 0.000 0.310 176 F C -1.352 174.271 175.800 -0.296 0.000 1.085 176 F CA -0.912 56.846 58.000 -0.404 0.000 0.945 176 F CB 1.074 39.883 39.000 -0.318 0.000 1.298 176 F HN 0.462 nan 8.300 nan 0.000 0.455 177 I N -0.198 120.159 120.570 -0.355 0.000 3.264 177 I HA 0.947 5.153 4.170 0.060 0.000 0.315 177 I C 0.112 176.166 176.117 -0.105 0.000 1.154 177 I CA -1.492 59.557 61.300 -0.418 0.000 0.962 177 I CB 1.737 39.353 38.000 -0.641 0.000 1.265 177 I HN 0.940 nan 8.210 nan 0.000 0.463 178 G N 0.170 108.870 108.800 -0.165 0.000 2.636 178 G HA2 0.381 4.377 3.960 0.060 0.000 0.246 178 G HA3 0.381 4.377 3.960 0.060 0.000 0.246 178 G C 0.811 175.711 174.900 -0.000 0.000 1.216 178 G CA -0.176 44.873 45.100 -0.085 0.000 0.854 178 G HN 1.081 nan 8.290 nan 0.000 0.572 179 G N -1.817 107.037 108.800 0.089 0.000 2.679 179 G HA2 0.305 4.301 3.960 0.060 0.000 0.212 179 G HA3 0.305 4.301 3.960 0.060 0.000 0.212 179 G C 0.329 175.280 174.900 0.085 0.000 1.137 179 G CA 0.817 45.983 45.100 0.111 0.000 0.787 179 G HN 1.500 nan 8.290 nan 0.000 0.534 180 V N -1.604 118.356 119.914 0.077 0.000 3.313 180 V HA 0.264 4.420 4.120 0.060 0.000 0.477 180 V C 0.753 176.908 176.094 0.102 0.000 0.682 180 V CA 0.312 62.659 62.300 0.078 0.000 2.019 180 V CB -1.194 30.675 31.823 0.077 0.000 2.473 180 V HN 2.101 nan 8.190 nan 0.000 0.500 181 G N 2.389 111.259 108.800 0.116 0.000 2.587 181 G HA2 0.400 4.396 3.960 0.060 0.000 0.212 181 G HA3 0.400 4.396 3.960 0.060 0.000 0.212 181 G C 0.041 175.038 174.900 0.162 0.000 1.327 181 G CA 0.037 45.214 45.100 0.128 0.000 0.898 181 G HN 2.601 nan 8.290 nan 0.000 0.551 182 A N -0.079 122.837 122.820 0.160 0.000 2.354 182 A HA 0.892 5.248 4.320 0.060 0.000 0.281 182 A C 0.848 178.533 177.584 0.167 0.000 1.174 182 A CA 1.414 53.551 52.037 0.167 0.000 0.828 182 A CB 0.199 19.293 19.000 0.155 0.000 1.099 182 A HN 2.474 nan 8.150 nan 0.000 0.516 183 A N 2.619 125.539 122.820 0.167 0.000 2.806 183 A HA 0.917 5.274 4.320 0.060 0.000 0.254 183 A C 0.113 177.738 177.584 0.069 0.000 1.437 183 A CA -0.140 51.974 52.037 0.130 0.000 0.903 183 A CB 0.383 19.470 19.000 0.145 0.000 1.609 183 A HN 1.614 nan 8.150 nan 0.000 0.505 184 I N -3.417 117.161 120.570 0.015 0.000 3.095 184 I HA 0.730 4.936 4.170 0.060 0.000 0.310 184 I C -1.386 174.713 176.117 -0.030 0.000 1.196 184 I CA -1.129 60.178 61.300 0.012 0.000 0.985 184 I CB 2.055 40.070 38.000 0.026 0.000 1.250 184 I HN 0.261 nan 8.210 nan 0.000 0.446 185 V N 3.263 123.169 119.914 -0.013 0.000 2.394 185 V HA 0.677 4.833 4.120 0.060 0.000 0.282 185 V C 0.866 176.948 176.094 -0.019 0.000 1.031 185 V CA -0.297 61.985 62.300 -0.030 0.000 0.881 185 V CB 0.973 32.786 31.823 -0.016 0.000 0.982 185 V HN 0.946 nan 8.190 nan 0.000 0.451 186 A N 3.763 126.565 122.820 -0.031 0.000 2.327 186 A HA 0.422 4.778 4.320 0.060 0.000 0.255 186 A C 1.595 179.161 177.584 -0.029 0.000 1.099 186 A CA 0.359 52.377 52.037 -0.031 0.000 0.801 186 A CB 0.279 19.250 19.000 -0.048 0.000 1.062 186 A HN 1.189 nan 8.150 nan 0.000 0.496 187 S N 0.320 116.002 115.700 -0.030 0.000 2.442 187 S HA -0.183 4.323 4.470 0.060 0.000 0.236 187 S C 1.087 175.669 174.600 -0.030 0.000 1.007 187 S CA 1.331 59.514 58.200 -0.028 0.000 0.965 187 S CB -0.610 62.570 63.200 -0.033 0.000 0.773 187 S HN 0.917 nan 8.310 nan 0.000 0.504 188 N N 1.338 120.016 118.700 -0.037 0.000 2.461 188 N HA 0.231 5.007 4.740 0.060 0.000 0.188 188 N C 1.256 176.744 175.510 -0.036 0.000 1.134 188 N CA 0.768 53.797 53.050 -0.036 0.000 0.878 188 N CB -0.511 37.952 38.487 -0.040 0.000 0.972 188 N HN 0.633 nan 8.380 nan 0.000 0.456 189 G N -0.689 108.088 108.800 -0.038 0.000 2.213 189 G HA2 -0.288 3.708 3.960 0.060 0.000 0.236 189 G HA3 -0.288 3.708 3.960 0.060 0.000 0.236 189 G C -0.258 174.602 174.900 -0.066 0.000 0.991 189 G CA -0.123 44.950 45.100 -0.045 0.000 0.629 189 G HN 0.477 nan 8.290 nan 0.000 0.517 190 N N 0.743 119.407 118.700 -0.059 0.000 2.454 190 N HA 0.412 5.188 4.740 0.060 0.000 0.254 190 N C 0.698 176.155 175.510 -0.088 0.000 1.228 190 N CA 0.127 53.141 53.050 -0.061 0.000 0.900 190 N CB 0.464 38.944 38.487 -0.012 0.000 1.089 190 N HN 0.400 nan 8.380 nan 0.000 0.449 191 L N 1.445 122.574 121.223 -0.156 0.000 2.319 191 L HA 0.312 4.688 4.340 0.060 0.000 0.280 191 L C -0.288 176.578 176.870 -0.007 0.000 1.099 191 L CA -0.617 54.119 54.840 -0.174 0.000 0.828 191 L CB 0.564 42.425 42.059 -0.330 0.000 1.150 191 L HN 0.088 nan 8.230 nan 0.000 0.442 192 V N 4.332 124.226 119.914 -0.034 0.000 2.376 192 V HA 0.324 4.480 4.120 0.060 0.000 0.287 192 V C -0.696 175.421 176.094 0.037 0.000 1.015 192 V CA -0.532 61.815 62.300 0.079 0.000 0.834 192 V CB 1.096 32.947 31.823 0.047 0.000 1.001 192 V HN 0.442 nan 8.190 nan 0.000 0.428 193 Y N 6.605 127.034 120.300 0.215 0.000 2.331 193 Y HA 0.467 5.054 4.550 0.063 0.000 0.338 193 Y C -2.030 173.951 175.900 0.135 0.000 0.992 193 Y CA -2.640 55.543 58.100 0.139 0.000 1.121 193 Y CB 2.466 40.956 38.460 0.051 0.000 1.184 193 Y HN 0.425 nan 8.280 nan 0.000 0.469 194 P HA 0.156 nan 4.420 nan 0.000 0.285 194 P C -1.028 176.421 177.300 0.248 0.000 1.259 194 P CA -0.150 63.113 63.100 0.271 0.000 0.794 194 P CB 1.662 33.503 31.700 0.234 0.000 0.940 195 V N 0.967 121.021 119.914 0.234 0.000 2.960 195 V HA 0.563 4.720 4.120 0.060 0.000 0.315 195 V C -0.510 175.701 176.094 0.196 0.000 1.087 195 V CA -1.055 61.374 62.300 0.215 0.000 0.982 195 V CB 1.860 33.827 31.823 0.240 0.000 1.039 195 V HN 0.394 nan 8.190 nan 0.000 0.437 196 Q N 2.627 122.541 119.800 0.190 0.000 2.307 196 Q HA 0.707 5.083 4.340 0.060 0.000 0.262 196 Q C -1.173 174.969 176.000 0.236 0.000 0.961 196 Q CA -0.395 55.532 55.803 0.206 0.000 0.882 196 Q CB 2.481 31.396 28.738 0.295 0.000 1.264 196 Q HN 0.745 nan 8.270 nan 0.000 0.446 197 I N 1.564 122.122 120.570 -0.019 0.000 2.433 197 I HA 0.568 4.775 4.170 0.060 0.000 0.292 197 I C -0.499 175.536 176.117 -0.138 0.000 1.001 197 I CA -0.852 60.383 61.300 -0.108 0.000 1.119 197 I CB 1.877 39.517 38.000 -0.601 0.000 1.289 197 I HN 0.584 nan 8.210 nan 0.000 0.438 198 A N 4.617 127.474 122.820 0.061 0.000 2.304 198 A HA 0.622 4.978 4.320 0.060 0.000 0.323 198 A C -0.756 176.874 177.584 0.077 0.000 1.195 198 A CA -0.628 51.359 52.037 -0.084 0.000 0.826 198 A CB 0.632 19.412 19.000 -0.366 0.000 1.184 198 A HN 0.757 nan 8.150 nan 0.000 0.496 199 D N 1.691 122.178 120.400 0.145 0.000 2.466 199 D HA 0.279 4.955 4.640 0.060 0.000 0.262 199 D C 0.885 177.215 176.300 0.049 0.000 1.177 199 D CA -0.655 53.450 54.000 0.176 0.000 1.035 199 D CB 0.345 41.321 40.800 0.292 0.000 1.105 199 D HN 0.233 nan 8.370 nan 0.000 0.551 200 M N -0.067 119.556 119.600 0.039 0.000 2.492 200 M HA 0.114 4.630 4.480 0.060 0.000 0.262 200 M C 1.802 178.090 176.300 -0.021 0.000 1.090 200 M CA 0.728 56.032 55.300 0.007 0.000 1.110 200 M CB -0.855 31.750 32.600 0.008 0.000 1.407 200 M HN 0.718 nan 8.290 nan 0.000 0.470 201 G N -0.503 108.274 108.800 -0.037 0.000 2.744 201 G HA2 0.202 4.199 3.960 0.060 0.000 0.211 201 G HA3 0.202 4.199 3.960 0.060 0.000 0.211 201 G C 1.226 176.067 174.900 -0.099 0.000 1.143 201 G CA 0.663 45.717 45.100 -0.077 0.000 0.788 201 G HN 0.596 nan 8.290 nan 0.000 0.534 202 G N -0.478 108.266 108.800 -0.094 0.000 2.176 202 G HA2 -0.275 3.722 3.960 0.060 0.000 0.253 202 G HA3 -0.275 3.722 3.960 0.060 0.000 0.253 202 G C 0.587 175.401 174.900 -0.144 0.000 0.979 202 G CA 0.171 45.191 45.100 -0.132 0.000 0.641 202 G HN 0.654 nan 8.290 nan 0.000 0.530 203 R N -0.221 120.202 120.500 -0.128 0.000 2.531 203 R HA 0.588 4.964 4.340 0.060 0.000 0.273 203 R C 0.522 176.881 176.300 0.099 0.000 1.070 203 R CA 0.183 56.222 56.100 -0.101 0.000 1.112 203 R CB 1.491 31.538 30.300 -0.423 0.000 1.049 203 R HN 0.669 nan 8.270 nan 0.000 0.508 204 V N -0.266 119.777 119.914 0.214 0.000 2.823 204 V HA 0.869 5.025 4.120 0.060 0.000 0.312 204 V C -0.715 175.687 176.094 0.513 0.000 1.072 204 V CA -0.889 61.550 62.300 0.232 0.000 0.937 204 V CB 1.475 33.319 31.823 0.035 0.000 1.013 204 V HN 0.822 nan 8.190 nan 0.000 0.430 205 F N 0.020 120.090 119.950 0.199 0.000 2.779 205 F HA 0.927 5.488 4.527 0.057 0.000 0.316 205 F C -0.377 175.474 175.800 0.084 0.000 1.164 205 F CA -0.277 57.781 58.000 0.096 0.000 0.924 205 F CB 1.353 40.319 39.000 -0.056 0.000 1.348 205 F HN 0.808 nan 8.300 nan 0.000 0.467 206 T N -1.081 113.562 114.554 0.148 0.000 2.932 206 T HA 0.804 5.190 4.350 0.060 0.000 0.289 206 T C -1.099 173.621 174.700 0.033 0.000 1.039 206 T CA -0.804 61.368 62.100 0.120 0.000 1.024 206 T CB 2.378 71.416 68.868 0.283 0.000 1.090 206 T HN 0.859 nan 8.240 nan 0.000 0.496 207 K N 0.519 121.024 120.400 0.176 0.000 2.548 207 K HA 0.519 4.875 4.320 0.060 0.000 0.282 207 K C -1.284 175.578 176.600 0.438 0.000 1.006 207 K CA -1.032 55.377 56.287 0.202 0.000 0.892 207 K CB 2.054 34.590 32.500 0.060 0.000 1.499 207 K HN 0.451 nan 8.250 nan 0.000 0.433 208 I N 2.177 123.039 120.570 0.487 0.000 2.359 208 I HA 0.353 4.559 4.170 0.060 0.000 0.294 208 I C -0.212 176.071 176.117 0.278 0.000 0.987 208 I CA -0.387 61.138 61.300 0.376 0.000 1.225 208 I CB 1.302 39.521 38.000 0.366 0.000 1.366 208 I HN 0.601 nan 8.210 nan 0.000 0.466 209 M N 8.947 128.641 119.600 0.158 0.000 2.181 209 M HA 0.428 4.944 4.480 0.060 0.000 0.323 209 M C -1.733 174.760 176.300 0.322 0.000 1.004 209 M CA -0.561 54.686 55.300 -0.087 0.000 0.941 209 M CB 1.446 33.696 32.600 -0.583 0.000 1.579 209 M HN 0.505 nan 8.290 nan 0.000 0.427 210 Y N 1.443 121.879 120.300 0.227 0.000 2.605 210 Y HA 0.836 5.424 4.550 0.063 0.000 0.343 210 Y C -1.308 174.609 175.900 0.028 0.000 1.036 210 Y CA -1.256 56.975 58.100 0.218 0.000 1.065 210 Y CB 1.499 40.005 38.460 0.075 0.000 1.288 210 Y HN 0.553 nan 8.280 nan 0.000 0.481 211 S N 0.360 115.922 115.700 -0.230 0.000 2.532 211 S HA 0.368 4.875 4.470 0.060 0.000 0.299 211 S C -0.419 174.007 174.600 -0.290 0.000 1.105 211 S CA -0.646 57.160 58.200 -0.657 0.000 1.018 211 S CB 1.282 63.581 63.200 -1.503 0.000 1.021 211 S HN 0.851 nan 8.310 nan 0.000 0.483 212 E N 1.682 121.761 120.200 -0.202 0.000 2.479 212 E HA 0.070 4.456 4.350 0.060 0.000 0.193 212 E C -0.515 175.998 176.600 -0.146 0.000 1.049 212 E CA 0.216 56.557 56.400 -0.098 0.000 0.870 212 E CB 0.247 29.936 29.700 -0.017 0.000 0.944 212 E HN 0.708 nan 8.360 nan 0.000 0.492 213 D N -0.779 119.483 120.400 -0.230 0.000 2.908 213 D HA 0.056 4.732 4.640 0.060 0.000 0.361 213 D C -0.630 175.545 176.300 -0.209 0.000 1.416 213 D CA -0.474 53.420 54.000 -0.177 0.000 0.796 213 D CB -0.036 40.678 40.800 -0.142 0.000 1.185 213 D HN -0.222 nan 8.370 nan 0.000 0.451 214 D N 0.341 120.581 120.400 -0.267 0.000 2.837 214 D HA -0.128 4.549 4.640 0.060 0.000 0.230 214 D C 1.295 177.440 176.300 -0.259 0.000 1.152 214 D CA 1.669 55.518 54.000 -0.251 0.000 0.736 214 D CB -1.364 39.400 40.800 -0.059 0.000 1.084 214 D HN 0.780 nan 8.370 nan 0.000 0.429 215 G N -0.251 108.248 108.800 -0.501 0.000 2.157 215 G HA2 -0.408 3.589 3.960 0.060 0.000 0.239 215 G HA3 -0.408 3.589 3.960 0.060 0.000 0.239 215 G C 0.894 175.693 174.900 -0.169 0.000 0.982 215 G CA 0.707 45.554 45.100 -0.422 0.000 0.650 215 G HN 0.491 nan 8.290 nan 0.000 0.527 216 N N 0.735 119.320 118.700 -0.191 0.000 2.142 216 N HA 0.050 4.826 4.740 0.060 0.000 0.186 216 N C 1.333 176.794 175.510 -0.081 0.000 1.023 216 N CA 2.371 55.381 53.050 -0.066 0.000 0.852 216 N CB 0.024 38.476 38.487 -0.058 0.000 0.998 216 N HN 0.900 nan 8.380 nan 0.000 0.424 217 T N -3.878 110.520 114.554 -0.260 0.000 2.906 217 T HA 0.601 4.987 4.350 0.060 0.000 0.295 217 T C -1.255 173.169 174.700 -0.461 0.000 1.075 217 T CA -0.857 61.138 62.100 -0.175 0.000 1.005 217 T CB 1.276 70.085 68.868 -0.099 0.000 1.136 217 T HN 0.145 nan 8.240 nan 0.000 0.498 218 W N 0.333 121.595 121.300 -0.063 0.000 3.032 218 W HA 0.672 5.369 4.660 0.061 0.000 0.335 218 W C -0.558 175.833 176.519 -0.214 0.000 1.154 218 W CA -0.849 56.399 57.345 -0.161 0.000 1.204 218 W CB 2.247 31.638 29.460 -0.115 0.000 1.416 218 W HN 0.613 nan 8.180 nan 0.000 0.521 219 K N 2.051 122.327 120.400 -0.207 0.000 2.427 219 K HA 0.515 4.871 4.320 0.060 0.000 0.252 219 K C -1.501 174.963 176.600 -0.227 0.000 0.931 219 K CA -1.036 55.106 56.287 -0.243 0.000 0.793 219 K CB 2.139 34.298 32.500 -0.568 0.000 1.211 219 K HN 0.189 nan 8.250 nan 0.000 0.426 220 F N 1.920 121.921 119.950 0.085 0.000 2.404 220 F HA 0.292 4.859 4.527 0.066 0.000 0.358 220 F C 0.891 176.817 175.800 0.209 0.000 1.120 220 F CA -0.420 57.681 58.000 0.169 0.000 1.144 220 F CB 1.055 40.207 39.000 0.253 0.000 1.133 220 F HN 0.574 nan 8.300 nan 0.000 0.495 221 A N 3.411 126.486 122.820 0.425 0.000 2.406 221 A HA 0.157 4.513 4.320 0.060 0.000 0.243 221 A C 1.311 179.030 177.584 0.225 0.000 1.082 221 A CA -0.298 51.980 52.037 0.402 0.000 0.786 221 A CB 0.286 19.547 19.000 0.435 0.000 1.029 221 A HN 0.904 nan 8.150 nan 0.000 0.495 222 E N 1.038 121.338 120.200 0.168 0.000 2.204 222 E HA -0.026 4.360 4.350 0.060 0.000 0.194 222 E C 1.255 177.790 176.600 -0.108 0.000 0.989 222 E CA 0.615 57.048 56.400 0.055 0.000 0.824 222 E CB -0.084 29.658 29.700 0.070 0.000 0.756 222 E HN 0.796 nan 8.360 nan 0.000 0.477 223 G N 1.224 109.947 108.800 -0.128 0.000 2.572 223 G HA2 0.323 4.319 3.960 0.060 0.000 0.261 223 G HA3 0.323 4.319 3.960 0.060 0.000 0.261 223 G C -0.166 174.054 174.900 -1.135 0.000 1.197 223 G CA -0.418 44.348 45.100 -0.556 0.000 0.870 223 G HN 0.160 nan 8.290 nan 0.000 0.548 224 R N -1.581 117.995 120.500 -1.540 0.000 2.733 224 R HA 0.619 4.995 4.340 0.060 0.000 0.272 224 R C -0.230 175.182 176.300 -1.480 0.000 1.029 224 R CA -0.619 54.562 56.100 -1.532 0.000 0.888 224 R CB 0.676 30.537 30.300 -0.732 0.000 1.251 224 R HN 0.699 nan 8.270 nan 0.000 0.464 225 S N 0.281 115.351 115.700 -1.050 0.000 2.655 225 S HA 0.302 4.808 4.470 0.060 0.000 0.265 225 S C -0.027 174.335 174.600 -0.396 0.000 1.240 225 S CA -0.866 56.942 58.200 -0.653 0.000 0.986 225 S CB 0.712 63.851 63.200 -0.102 0.000 0.985 225 S HN 0.555 nan 8.310 nan 0.000 0.562 226 K N 0.033 120.368 120.400 -0.108 0.000 2.397 226 K HA 0.125 4.481 4.320 0.060 0.000 0.265 226 K C -0.398 176.157 176.600 -0.075 0.000 0.982 226 K CA 0.234 56.457 56.287 -0.107 0.000 0.931 226 K CB 0.034 32.598 32.500 0.106 0.000 0.943 226 K HN 0.514 nan 8.250 nan 0.000 0.501 227 F N -0.073 119.903 119.950 0.044 0.000 2.545 227 F HA 0.052 4.614 4.527 0.058 0.000 0.348 227 F C 1.756 177.620 175.800 0.107 0.000 1.163 227 F CA 1.356 59.409 58.000 0.087 0.000 1.331 227 F CB 0.600 39.621 39.000 0.036 0.000 1.138 227 F HN 0.837 nan 8.300 nan 0.000 0.602 228 G N 0.396 109.401 108.800 0.342 0.000 2.176 228 G HA2 -0.263 3.733 3.960 0.060 0.000 0.232 228 G HA3 -0.263 3.733 3.960 0.060 0.000 0.232 228 G C -0.351 174.665 174.900 0.193 0.000 0.986 228 G CA -0.319 44.910 45.100 0.215 0.000 0.643 228 G HN 0.747 nan 8.290 nan 0.000 0.522 229 C N 1.889 121.323 119.300 0.223 0.000 2.401 229 C HA 0.872 5.368 4.460 0.060 0.000 0.365 229 C C 0.949 176.062 174.990 0.206 0.000 1.250 229 C CA 0.371 59.518 59.018 0.214 0.000 2.131 229 C CB 0.875 28.769 27.740 0.256 0.000 2.445 229 C HN 1.097 nan 8.230 nan 0.000 0.550 230 S N 0.340 116.153 115.700 0.188 0.000 2.720 230 S HA 0.563 5.069 4.470 0.060 0.000 0.287 230 S C -0.818 173.884 174.600 0.169 0.000 1.168 230 S CA -0.720 57.595 58.200 0.192 0.000 0.832 230 S CB 0.500 63.812 63.200 0.187 0.000 1.166 230 S HN 0.758 nan 8.310 nan 0.000 0.493 231 E N 1.394 121.692 120.200 0.162 0.000 2.106 231 E HA -0.139 4.247 4.350 0.060 0.000 0.175 231 E C -2.291 174.375 176.600 0.109 0.000 1.448 231 E CA 0.459 56.922 56.400 0.106 0.000 0.672 231 E CB -1.318 28.398 29.700 0.026 0.000 1.057 231 E HN 0.463 nan 8.360 nan 0.000 0.321 232 P HA 0.206 nan 4.420 nan 0.000 0.279 232 P C -0.828 176.571 177.300 0.166 0.000 1.239 232 P CA -0.094 63.108 63.100 0.170 0.000 0.789 232 P CB 1.447 33.283 31.700 0.225 0.000 0.933 233 A N 2.732 125.657 122.820 0.174 0.000 2.350 233 A HA 0.631 4.987 4.320 0.060 0.000 0.324 233 A C -0.988 176.788 177.584 0.321 0.000 1.118 233 A CA -0.827 51.354 52.037 0.240 0.000 0.783 233 A CB 1.568 20.732 19.000 0.274 0.000 1.236 233 A HN 0.421 nan 8.150 nan 0.000 0.457 234 V N 3.620 123.704 119.914 0.283 0.000 2.735 234 V HA 0.804 4.960 4.120 0.060 0.000 0.310 234 V C -1.194 174.989 176.094 0.149 0.000 1.061 234 V CA -0.482 61.953 62.300 0.225 0.000 0.913 234 V CB 1.637 33.538 31.823 0.130 0.000 1.005 234 V HN 1.239 nan 8.190 nan 0.000 0.428 235 L N 2.987 124.251 121.223 0.068 0.000 2.322 235 L HA 0.786 5.162 4.340 0.060 0.000 0.252 235 L C -0.691 176.192 176.870 0.022 0.000 1.055 235 L CA -0.687 54.136 54.840 -0.028 0.000 0.849 235 L CB 1.722 43.642 42.059 -0.232 0.000 1.446 235 L HN 0.669 nan 8.230 nan 0.000 0.416 236 E N 0.574 120.802 120.200 0.046 0.000 2.158 236 E HA 0.363 4.749 4.350 0.060 0.000 0.271 236 E C -2.071 174.632 176.600 0.172 0.000 0.911 236 E CA -0.686 55.759 56.400 0.075 0.000 0.767 236 E CB 1.441 31.157 29.700 0.027 0.000 1.120 236 E HN 0.682 nan 8.360 nan 0.000 0.405 237 W N 5.633 126.906 121.300 -0.045 0.000 2.830 237 W HA 0.213 4.909 4.660 0.060 0.000 0.335 237 W C -0.911 175.595 176.519 -0.022 0.000 1.043 237 W CA -0.559 56.767 57.345 -0.031 0.000 1.239 237 W CB 1.032 30.477 29.460 -0.026 0.000 1.378 237 W HN 0.800 nan 8.180 nan 0.000 0.456 238 E N 3.404 123.349 120.200 -0.424 0.000 2.269 238 E HA -0.231 4.155 4.350 0.060 0.000 0.223 238 E C 1.043 177.584 176.600 -0.099 0.000 1.244 238 E CA 1.164 57.375 56.400 -0.315 0.000 0.713 238 E CB -1.287 28.189 29.700 -0.373 0.000 1.178 238 E HN 0.975 nan 8.360 nan 0.000 0.370 239 G N -0.078 108.680 108.800 -0.070 0.000 2.162 239 G HA2 -0.360 3.636 3.960 0.060 0.000 0.260 239 G HA3 -0.360 3.636 3.960 0.060 0.000 0.260 239 G C 0.089 174.984 174.900 -0.008 0.000 0.976 239 G CA 0.879 45.957 45.100 -0.037 0.000 0.655 239 G HN 0.299 nan 8.290 nan 0.000 0.533 240 K N -0.333 120.085 120.400 0.030 0.000 2.318 240 K HA 0.670 5.026 4.320 0.060 0.000 0.249 240 K C 0.296 176.917 176.600 0.035 0.000 0.942 240 K CA -1.004 55.302 56.287 0.032 0.000 0.808 240 K CB 1.904 34.444 32.500 0.067 0.000 1.189 240 K HN 0.105 nan 8.250 nan 0.000 0.428 241 L N 3.596 124.804 121.223 -0.024 0.000 2.367 241 L HA 0.320 4.696 4.340 0.060 0.000 0.275 241 L C -0.095 176.754 176.870 -0.036 0.000 1.129 241 L CA -0.201 54.614 54.840 -0.041 0.000 0.839 241 L CB 0.164 42.152 42.059 -0.118 0.000 1.133 241 L HN 0.407 nan 8.230 nan 0.000 0.453 242 I N 4.794 125.388 120.570 0.041 0.000 2.355 242 I HA 0.330 4.536 4.170 0.060 0.000 0.288 242 I C -0.529 175.688 176.117 0.168 0.000 0.999 242 I CA -0.435 60.927 61.300 0.103 0.000 1.163 242 I CB 1.707 39.825 38.000 0.197 0.000 1.316 242 I HN 0.428 nan 8.210 nan 0.000 0.454 243 I N 6.309 126.899 120.570 0.033 0.000 2.354 243 I HA 0.269 4.475 4.170 0.060 0.000 0.286 243 I C 0.023 176.177 176.117 0.062 0.000 1.007 243 I CA -0.211 61.106 61.300 0.029 0.000 1.167 243 I CB 0.956 38.826 38.000 -0.217 0.000 1.320 243 I HN 0.463 nan 8.210 nan 0.000 0.458 244 N N 6.718 125.422 118.700 0.007 0.000 2.469 244 N HA 0.299 5.075 4.740 0.060 0.000 0.253 244 N C -1.210 174.285 175.510 -0.024 0.000 0.970 244 N CA -0.341 52.588 53.050 -0.202 0.000 0.940 244 N CB 0.941 38.928 38.487 -0.833 0.000 1.128 244 N HN 0.509 nan 8.380 nan 0.000 0.503 245 N N 2.162 120.883 118.700 0.036 0.000 2.443 245 N HA 0.182 4.958 4.740 0.060 0.000 0.295 245 N C -0.103 175.467 175.510 0.101 0.000 1.076 245 N CA -0.471 52.651 53.050 0.119 0.000 0.919 245 N CB 2.168 40.778 38.487 0.204 0.000 1.176 245 N HN 0.452 nan 8.380 nan 0.000 0.487 246 R N 1.212 121.781 120.500 0.116 0.000 2.537 246 R HA 0.210 4.586 4.340 0.060 0.000 0.280 246 R C -1.049 175.330 176.300 0.132 0.000 1.058 246 R CA 0.062 56.235 56.100 0.122 0.000 1.057 246 R CB 0.381 30.735 30.300 0.091 0.000 0.973 246 R HN 0.267 nan 8.270 nan 0.000 0.438 247 V N 5.130 125.122 119.914 0.131 0.000 2.439 247 V HA 0.105 4.261 4.120 0.060 0.000 0.277 247 V C -0.934 175.234 176.094 0.123 0.000 1.008 247 V CA -0.970 61.405 62.300 0.124 0.000 0.846 247 V CB 1.415 33.302 31.823 0.105 0.000 1.031 247 V HN 0.837 nan 8.190 nan 0.000 0.441 248 D N 3.620 124.093 120.400 0.120 0.000 2.458 248 D HA 0.342 5.018 4.640 0.060 0.000 0.243 248 D C 1.345 177.705 176.300 0.100 0.000 1.146 248 D CA 1.762 55.831 54.000 0.115 0.000 0.877 248 D CB 1.473 42.336 40.800 0.105 0.000 1.176 248 D HN 0.972 nan 8.370 nan 0.000 0.461 249 G N 2.340 111.198 108.800 0.097 0.000 2.162 249 G HA2 -0.315 3.681 3.960 0.060 0.000 0.260 249 G HA3 -0.315 3.681 3.960 0.060 0.000 0.260 249 G C 0.450 175.394 174.900 0.073 0.000 0.976 249 G CA 0.531 45.678 45.100 0.080 0.000 0.655 249 G HN 0.667 nan 8.290 nan 0.000 0.533 250 N N -1.947 116.803 118.700 0.082 0.000 3.277 250 N HA 0.526 5.302 4.740 0.060 0.000 0.278 250 N C -0.072 175.490 175.510 0.087 0.000 1.544 250 N CA -1.160 51.938 53.050 0.079 0.000 0.869 250 N CB 0.885 39.427 38.487 0.091 0.000 1.584 250 N HN 0.200 nan 8.380 nan 0.000 0.564 251 R N 0.883 121.447 120.500 0.107 0.000 2.679 251 R HA 0.279 4.655 4.340 0.060 0.000 0.269 251 R C -0.224 176.111 176.300 0.058 0.000 1.076 251 R CA -0.121 56.040 56.100 0.101 0.000 1.160 251 R CB 0.427 30.820 30.300 0.155 0.000 1.054 251 R HN 0.380 nan 8.270 nan 0.000 0.507 252 R N 1.767 122.262 120.500 -0.008 0.000 2.401 252 R HA 0.127 4.503 4.340 0.060 0.000 0.299 252 R C -0.230 175.930 176.300 -0.232 0.000 1.064 252 R CA -0.086 55.982 56.100 -0.054 0.000 1.000 252 R CB 0.322 30.614 30.300 -0.013 0.000 0.973 252 R HN 0.318 nan 8.270 nan 0.000 0.438 253 L N 3.676 124.765 121.223 -0.223 0.000 2.292 253 L HA 0.379 4.755 4.340 0.060 0.000 0.284 253 L C -0.296 176.390 176.870 -0.306 0.000 1.065 253 L CA -0.756 53.845 54.840 -0.399 0.000 0.806 253 L CB 1.461 43.370 42.059 -0.250 0.000 1.175 253 L HN 0.296 nan 8.230 nan 0.000 0.431 254 V N 3.375 123.015 119.914 -0.456 0.000 2.540 254 V HA 0.441 4.598 4.120 0.060 0.000 0.302 254 V C -0.849 174.984 176.094 -0.436 0.000 1.035 254 V CA -0.643 61.471 62.300 -0.309 0.000 0.873 254 V CB 1.684 33.357 31.823 -0.250 0.000 0.992 254 V HN 0.427 nan 8.190 nan 0.000 0.428 255 Y N 1.757 122.009 120.300 -0.080 0.000 2.549 255 Y HA 0.647 5.234 4.550 0.062 0.000 0.339 255 Y C 0.322 176.123 175.900 -0.164 0.000 1.053 255 Y CA -0.853 57.199 58.100 -0.081 0.000 1.105 255 Y CB 1.938 40.390 38.460 -0.014 0.000 1.258 255 Y HN 0.566 nan 8.280 nan 0.000 0.478 256 E N 0.419 120.642 120.200 0.038 0.000 2.256 256 E HA 0.589 4.975 4.350 0.060 0.000 0.267 256 E C -1.363 175.183 176.600 -0.090 0.000 0.892 256 E CA -0.954 55.422 56.400 -0.040 0.000 0.775 256 E CB 2.331 32.037 29.700 0.010 0.000 1.207 256 E HN 0.375 nan 8.360 nan 0.000 0.420 257 S N 0.486 116.097 115.700 -0.148 0.000 2.614 257 S HA 0.196 4.702 4.470 0.060 0.000 0.288 257 S C 0.066 174.632 174.600 -0.056 0.000 1.137 257 S CA -0.529 57.600 58.200 -0.118 0.000 0.992 257 S CB 1.070 64.112 63.200 -0.263 0.000 1.026 257 S HN 0.525 nan 8.310 nan 0.000 0.486 258 S N 2.155 117.849 115.700 -0.010 0.000 2.556 258 S HA 0.158 4.664 4.470 0.060 0.000 0.216 258 S C 0.065 174.657 174.600 -0.015 0.000 0.970 258 S CA 0.160 58.356 58.200 -0.006 0.000 0.912 258 S CB -0.206 63.001 63.200 0.012 0.000 0.790 258 S HN 0.761 nan 8.310 nan 0.000 0.504 259 D N -0.134 120.259 120.400 -0.012 0.000 2.945 259 D HA 0.319 4.995 4.640 0.060 0.000 0.366 259 D C 0.279 176.551 176.300 -0.047 0.000 1.352 259 D CA -0.765 53.226 54.000 -0.015 0.000 0.810 259 D CB -0.018 40.795 40.800 0.022 0.000 1.170 259 D HN 0.097 nan 8.370 nan 0.000 0.461 260 M N 1.043 120.577 119.600 -0.110 0.000 2.360 260 M HA -0.132 4.384 4.480 0.060 0.000 0.202 260 M C 0.994 177.210 176.300 -0.139 0.000 0.390 260 M CA 1.124 56.285 55.300 -0.232 0.000 0.470 260 M CB -1.615 30.726 32.600 -0.433 0.000 1.637 260 M HN 1.023 nan 8.290 nan 0.000 0.885 261 G N -0.762 108.045 108.800 0.012 0.000 2.195 261 G HA2 -0.386 3.611 3.960 0.060 0.000 0.246 261 G HA3 -0.386 3.611 3.960 0.060 0.000 0.246 261 G C 0.625 175.771 174.900 0.409 0.000 0.984 261 G CA 0.789 46.053 45.100 0.273 0.000 0.633 261 G HN 0.744 nan 8.290 nan 0.000 0.525 262 K N 0.165 120.698 120.400 0.222 0.000 2.057 262 K HA 0.025 4.381 4.320 0.060 0.000 0.207 262 K C 0.381 177.105 176.600 0.206 0.000 1.049 262 K CA 1.719 58.119 56.287 0.188 0.000 0.931 262 K CB -0.062 32.511 32.500 0.122 0.000 0.714 262 K HN 0.386 nan 8.250 nan 0.000 0.440 263 T N 0.701 115.404 114.554 0.249 0.000 2.812 263 T HA 0.295 4.681 4.350 0.060 0.000 0.282 263 T C -1.496 173.449 174.700 0.409 0.000 0.990 263 T CA -0.625 61.623 62.100 0.246 0.000 0.960 263 T CB 0.823 69.775 68.868 0.140 0.000 0.948 263 T HN 0.122 nan 8.240 nan 0.000 0.438 264 W N 2.289 123.586 121.300 -0.005 0.000 2.573 264 W HA 0.677 5.374 4.660 0.062 0.000 0.326 264 W C -0.861 175.722 176.519 0.105 0.000 1.049 264 W CA -1.045 56.316 57.345 0.026 0.000 1.220 264 W CB 1.084 30.472 29.460 -0.120 0.000 1.373 264 W HN 0.290 nan 8.180 nan 0.000 0.507 265 V N 2.304 122.430 119.914 0.353 0.000 2.531 265 V HA 0.224 4.380 4.120 0.060 0.000 0.301 265 V C 0.010 176.241 176.094 0.229 0.000 1.034 265 V CA -1.459 60.989 62.300 0.247 0.000 0.865 265 V CB 1.552 33.451 31.823 0.126 0.000 0.995 265 V HN 0.512 nan 8.190 nan 0.000 0.424 266 E N 3.077 123.355 120.200 0.130 0.000 2.392 266 E HA 0.365 4.751 4.350 0.060 0.000 0.264 266 E C 0.457 176.929 176.600 -0.213 0.000 1.024 266 E CA -0.174 56.098 56.400 -0.214 0.000 0.903 266 E CB 1.136 30.654 29.700 -0.303 0.000 0.963 266 E HN 0.883 nan 8.360 nan 0.000 0.432 267 A N 6.169 128.831 122.820 -0.263 0.000 3.135 267 A HA 0.132 4.488 4.320 0.060 0.000 0.253 267 A C 1.026 178.472 177.584 -0.229 0.000 1.638 267 A CA -0.187 51.733 52.037 -0.195 0.000 1.295 267 A CB -0.539 18.365 19.000 -0.160 0.000 1.106 267 A HN 0.784 nan 8.150 nan 0.000 0.648 268 L N -0.258 120.766 121.223 -0.333 0.000 2.265 268 L HA -0.115 4.262 4.340 0.060 0.000 0.215 268 L C 2.357 179.108 176.870 -0.199 0.000 1.117 268 L CA 1.319 55.929 54.840 -0.382 0.000 0.782 268 L CB -0.054 41.508 42.059 -0.828 0.000 0.914 268 L HN 0.631 nan 8.230 nan 0.000 0.441 269 G N -1.766 106.971 108.800 -0.106 0.000 3.088 269 G HA2 0.057 4.053 3.960 0.060 0.000 0.217 269 G HA3 0.057 4.053 3.960 0.060 0.000 0.217 269 G C 1.103 176.048 174.900 0.074 0.000 1.159 269 G CA 0.856 46.057 45.100 0.169 0.000 0.760 269 G HN 0.432 nan 8.290 nan 0.000 0.550 270 T N -2.686 111.863 114.554 -0.008 0.000 3.482 270 T HA 0.218 4.604 4.350 0.060 0.000 0.195 270 T C 1.667 176.305 174.700 -0.103 0.000 0.940 270 T CA -0.121 61.940 62.100 -0.064 0.000 1.044 270 T CB 0.089 68.894 68.868 -0.106 0.000 1.209 270 T HN -0.037 nan 8.240 nan 0.000 0.318 271 L N 1.022 122.150 121.223 -0.159 0.000 2.781 271 L HA 0.448 4.824 4.340 0.060 0.000 0.245 271 L C 1.062 177.760 176.870 -0.287 0.000 1.118 271 L CA -0.194 54.497 54.840 -0.247 0.000 0.918 271 L CB 0.693 42.669 42.059 -0.138 0.000 1.246 271 L HN 0.291 nan 8.230 nan 0.000 0.526 272 S N -0.608 114.938 115.700 -0.256 0.000 2.562 272 S HA 0.096 4.602 4.470 0.060 0.000 0.281 272 S C 0.673 175.118 174.600 -0.258 0.000 1.333 272 S CA 0.201 58.195 58.200 -0.344 0.000 1.052 272 S CB -0.118 62.834 63.200 -0.412 0.000 0.884 272 S HN 0.576 nan 8.310 nan 0.000 0.506 273 H N 0.451 119.387 119.070 -0.224 0.000 3.366 273 H HA -0.171 4.421 4.556 0.060 0.000 0.233 273 H C 0.994 176.146 175.328 -0.294 0.000 1.102 273 H CA 0.782 56.705 56.048 -0.208 0.000 1.184 273 H CB -2.120 27.539 29.762 -0.172 0.000 1.216 273 H HN 0.307 nan 8.280 nan 0.000 0.317 274 V N -0.923 118.769 119.914 -0.370 0.000 2.307 274 V HA -0.169 3.988 4.120 0.060 0.000 0.245 274 V C 1.500 177.176 176.094 -0.696 0.000 1.045 274 V CA 1.759 63.656 62.300 -0.672 0.000 1.024 274 V CB -0.106 31.000 31.823 -1.194 0.000 0.651 274 V HN 0.356 nan 8.190 nan 0.000 0.449 275 W N -0.916 120.135 121.300 -0.416 0.000 2.509 275 W HA 0.622 5.318 4.660 0.060 0.000 0.351 275 W C 0.258 176.586 176.519 -0.319 0.000 1.107 275 W CA -0.078 56.989 57.345 -0.463 0.000 1.264 275 W CB 1.218 30.313 29.460 -0.608 0.000 1.312 275 W HN -0.011 nan 8.180 nan 0.000 0.608 276 T N -0.153 114.350 114.554 -0.085 0.000 2.731 276 T HA 0.108 4.494 4.350 0.060 0.000 0.300 276 T C 0.767 175.401 174.700 -0.111 0.000 1.283 276 T CA -0.563 61.497 62.100 -0.068 0.000 1.005 276 T CB 0.781 69.630 68.868 -0.032 0.000 1.420 276 T HN 0.510 nan 8.240 nan 0.000 0.503 277 N N 0.581 119.304 118.700 0.037 0.000 2.422 277 N HA 0.130 4.907 4.740 0.060 0.000 0.181 277 N C 0.269 175.874 175.510 0.158 0.000 1.080 277 N CA 0.249 53.396 53.050 0.161 0.000 0.893 277 N CB 0.299 38.888 38.487 0.169 0.000 0.973 277 N HN 0.692 nan 8.380 nan 0.000 0.456 278 S N -1.495 114.258 115.700 0.089 0.000 2.688 278 S HA 0.229 4.735 4.470 0.060 0.000 0.269 278 S C -2.834 171.791 174.600 0.042 0.000 1.060 278 S CA -0.847 57.400 58.200 0.077 0.000 0.844 278 S CB 1.557 64.800 63.200 0.072 0.000 1.095 278 S HN -0.294 nan 8.310 nan 0.000 0.466 279 P HA -0.066 nan 4.420 nan 0.000 0.216 279 P C 1.468 178.771 177.300 0.006 0.000 1.150 279 P CA 2.426 65.535 63.100 0.014 0.000 0.843 279 P CB -0.295 31.412 31.700 0.012 0.000 0.787 280 T N -6.706 107.856 114.554 0.013 0.000 3.081 280 T HA 0.177 4.563 4.350 0.060 0.000 0.250 280 T C 1.087 175.795 174.700 0.013 0.000 1.100 280 T CA 0.435 62.540 62.100 0.009 0.000 1.038 280 T CB -0.659 68.217 68.868 0.013 0.000 0.962 280 T HN -0.086 nan 8.240 nan 0.000 0.516 281 S N 1.781 117.495 115.700 0.023 0.000 3.084 281 S HA -0.180 4.326 4.470 0.060 0.000 0.277 281 S C 0.886 175.513 174.600 0.045 0.000 1.295 281 S CA 0.993 59.212 58.200 0.031 0.000 1.170 281 S CB -1.883 61.327 63.200 0.016 0.000 1.412 281 S HN 0.926 nan 8.310 nan 0.000 0.669 282 N N 0.642 119.368 118.700 0.044 0.000 2.251 282 N HA 0.093 4.869 4.740 0.060 0.000 0.217 282 N C -0.058 175.490 175.510 0.064 0.000 1.124 282 N CA -0.216 52.863 53.050 0.049 0.000 0.843 282 N CB 0.226 38.735 38.487 0.037 0.000 1.024 282 N HN 0.367 nan 8.380 nan 0.000 0.501 283 Q N 0.340 120.187 119.800 0.078 0.000 2.241 283 Q HA 0.182 4.559 4.340 0.060 0.000 0.262 283 Q C -0.321 175.752 176.000 0.122 0.000 1.014 283 Q CA -0.609 55.253 55.803 0.097 0.000 0.885 283 Q CB 1.542 30.338 28.738 0.097 0.000 1.311 283 Q HN 0.376 nan 8.270 nan 0.000 0.461 284 Q N 1.230 121.116 119.800 0.145 0.000 2.304 284 Q HA -0.104 4.272 4.340 0.060 0.000 0.301 284 Q C -0.476 175.632 176.000 0.181 0.000 1.063 284 Q CA 0.441 56.344 55.803 0.166 0.000 0.947 284 Q CB 0.583 29.448 28.738 0.211 0.000 1.201 284 Q HN 0.427 nan 8.270 nan 0.000 0.389 285 D N 1.475 121.982 120.400 0.178 0.000 2.469 285 D HA 0.396 5.072 4.640 0.060 0.000 0.278 285 D C -1.242 175.158 176.300 0.166 0.000 1.231 285 D CA -0.577 53.548 54.000 0.208 0.000 1.075 285 D CB 1.199 42.120 40.800 0.202 0.000 1.121 285 D HN 0.590 nan 8.370 nan 0.000 0.571 286 C N 0.593 119.937 119.300 0.074 0.000 2.994 286 C HA 0.353 4.849 4.460 0.060 0.000 0.305 286 C C -0.665 174.132 174.990 -0.321 0.000 1.251 286 C CA -0.689 58.260 59.018 -0.115 0.000 1.478 286 C CB 1.406 29.003 27.740 -0.238 0.000 1.922 286 C HN 0.586 nan 8.230 nan 0.000 0.472 287 Q N 2.672 122.070 119.800 -0.670 0.000 2.361 287 Q HA 0.319 4.695 4.340 0.060 0.000 0.276 287 Q C -0.675 175.032 176.000 -0.487 0.000 1.022 287 Q CA 1.057 56.434 55.803 -0.710 0.000 0.898 287 Q CB 0.937 28.841 28.738 -1.390 0.000 1.246 287 Q HN 0.848 nan 8.270 nan 0.000 0.410 288 S N 1.636 117.155 115.700 -0.301 0.000 2.548 288 S HA 0.393 4.899 4.470 0.060 0.000 0.286 288 S C -0.886 173.619 174.600 -0.159 0.000 1.098 288 S CA -0.658 57.346 58.200 -0.326 0.000 0.930 288 S CB 1.701 64.650 63.200 -0.419 0.000 1.070 288 S HN 0.739 nan 8.310 nan 0.000 0.480 289 S N 1.354 116.967 115.700 -0.145 0.000 2.610 289 S HA 0.772 5.278 4.470 0.060 0.000 0.273 289 S C -0.924 173.789 174.600 0.188 0.000 1.274 289 S CA -0.385 57.839 58.200 0.040 0.000 1.023 289 S CB 0.507 63.743 63.200 0.061 0.000 0.962 289 S HN 0.572 nan 8.310 nan 0.000 0.523 290 F N 1.992 121.990 119.950 0.081 0.000 3.152 290 F HA 0.561 5.123 4.527 0.059 0.000 0.367 290 F C -1.237 174.643 175.800 0.132 0.000 1.272 290 F CA -0.911 57.180 58.000 0.150 0.000 1.172 290 F CB 1.209 40.319 39.000 0.182 0.000 1.552 290 F HN 0.685 nan 8.300 nan 0.000 0.616 291 V N 5.243 125.160 119.914 0.006 0.000 2.709 291 V HA 0.915 5.071 4.120 0.060 0.000 0.308 291 V C -0.972 175.092 176.094 -0.051 0.000 1.062 291 V CA -0.326 61.969 62.300 -0.009 0.000 0.901 291 V CB 1.815 33.700 31.823 0.103 0.000 1.003 291 V HN 1.007 nan 8.190 nan 0.000 0.425 292 A N 5.973 128.783 122.820 -0.018 0.000 2.301 292 A HA 0.827 5.183 4.320 0.060 0.000 0.298 292 A C -0.320 177.342 177.584 0.131 0.000 1.185 292 A CA 0.167 52.253 52.037 0.081 0.000 0.830 292 A CB 0.974 20.056 19.000 0.136 0.000 1.112 292 A HN 1.926 nan 8.150 nan 0.000 0.508 293 V N -0.317 119.692 119.914 0.158 0.000 3.160 293 V HA 0.885 5.042 4.120 0.060 0.000 0.310 293 V C -0.361 175.831 176.094 0.163 0.000 1.181 293 V CA -0.605 61.800 62.300 0.176 0.000 1.047 293 V CB 1.681 33.587 31.823 0.138 0.000 1.068 293 V HN 0.701 nan 8.190 nan 0.000 0.441 294 T N 3.102 117.769 114.554 0.189 0.000 2.786 294 T HA 0.717 5.103 4.350 0.060 0.000 0.283 294 T C -0.514 174.271 174.700 0.142 0.000 0.992 294 T CA -0.017 62.175 62.100 0.154 0.000 0.954 294 T CB 0.624 69.578 68.868 0.143 0.000 0.934 294 T HN 0.641 nan 8.240 nan 0.000 0.440 295 I N 2.697 123.299 120.570 0.053 0.000 2.466 295 I HA 0.306 4.512 4.170 0.060 0.000 0.289 295 I C 0.071 176.206 176.117 0.030 0.000 1.026 295 I CA -0.739 60.549 61.300 -0.020 0.000 1.078 295 I CB 1.735 39.638 38.000 -0.161 0.000 1.249 295 I HN 0.560 nan 8.210 nan 0.000 0.429 296 E N 4.547 124.776 120.200 0.048 0.000 2.440 296 E HA -0.252 4.134 4.350 0.060 0.000 0.246 296 E C 1.014 177.648 176.600 0.056 0.000 1.165 296 E CA 1.140 57.564 56.400 0.040 0.000 0.726 296 E CB -1.309 28.394 29.700 0.004 0.000 1.271 296 E HN 1.201 nan 8.360 nan 0.000 0.397 297 G N -0.180 108.663 108.800 0.071 0.000 2.184 297 G HA2 -0.383 3.613 3.960 0.060 0.000 0.264 297 G HA3 -0.383 3.613 3.960 0.060 0.000 0.264 297 G C 0.227 175.173 174.900 0.076 0.000 0.975 297 G CA 0.901 46.042 45.100 0.068 0.000 0.642 297 G HN 0.381 nan 8.290 nan 0.000 0.536 298 K N -0.078 120.381 120.400 0.097 0.000 2.292 298 K HA 0.642 4.998 4.320 0.060 0.000 0.257 298 K C 0.169 176.861 176.600 0.154 0.000 0.940 298 K CA -1.198 55.168 56.287 0.132 0.000 0.811 298 K CB 0.923 33.538 32.500 0.192 0.000 1.120 298 K HN 0.064 nan 8.250 nan 0.000 0.428 299 R N 2.716 123.300 120.500 0.140 0.000 2.401 299 R HA 0.203 4.579 4.340 0.060 0.000 0.299 299 R C -0.795 175.772 176.300 0.445 0.000 1.064 299 R CA -0.096 56.113 56.100 0.182 0.000 1.000 299 R CB 0.416 30.684 30.300 -0.053 0.000 0.973 299 R HN 0.456 nan 8.270 nan 0.000 0.438 300 V N 1.181 121.361 119.914 0.443 0.000 3.160 300 V HA 0.643 4.799 4.120 0.060 0.000 0.310 300 V C -0.501 175.771 176.094 0.297 0.000 1.181 300 V CA -1.224 61.335 62.300 0.431 0.000 1.047 300 V CB 2.413 34.434 31.823 0.329 0.000 1.068 300 V HN 0.667 nan 8.190 nan 0.000 0.441 301 M N 2.491 122.167 119.600 0.126 0.000 2.364 301 M HA 0.643 5.159 4.480 0.060 0.000 0.334 301 M C -1.136 175.272 176.300 0.181 0.000 1.107 301 M CA -0.403 54.911 55.300 0.024 0.000 0.988 301 M CB 1.969 34.453 32.600 -0.194 0.000 1.673 301 M HN 0.530 nan 8.290 nan 0.000 0.441 302 L N 2.710 124.040 121.223 0.179 0.000 2.334 302 L HA 0.680 5.056 4.340 0.060 0.000 0.276 302 L C -1.283 175.821 176.870 0.390 0.000 1.014 302 L CA -0.615 54.386 54.840 0.268 0.000 0.815 302 L CB 1.633 43.800 42.059 0.179 0.000 1.268 302 L HN 0.590 nan 8.230 nan 0.000 0.428 303 F N 1.889 121.976 119.950 0.229 0.000 2.573 303 F HA 0.546 5.109 4.527 0.059 0.000 0.316 303 F C -0.301 175.596 175.800 0.161 0.000 1.148 303 F CA -0.438 57.629 58.000 0.111 0.000 0.940 303 F CB 1.981 40.792 39.000 -0.315 0.000 1.214 303 F HN 0.460 nan 8.300 nan 0.000 0.448 304 T N 2.944 117.150 114.554 -0.579 0.000 2.856 304 T HA 0.582 4.968 4.350 0.060 0.000 0.283 304 T C -1.369 172.976 174.700 -0.591 0.000 1.008 304 T CA -0.533 61.356 62.100 -0.351 0.000 0.997 304 T CB 1.699 70.462 68.868 -0.175 0.000 0.992 304 T HN 0.813 nan 8.240 nan 0.000 0.454 305 H N 1.629 120.580 119.070 -0.200 0.000 3.121 305 H HA 0.370 4.962 4.556 0.060 0.000 0.337 305 H C -3.307 172.113 175.328 0.152 0.000 1.198 305 H CA -1.335 54.653 56.048 -0.100 0.000 1.274 305 H CB 2.465 32.153 29.762 -0.122 0.000 1.954 305 H HN 0.420 nan 8.280 nan 0.000 0.531 306 P HA 0.155 nan 4.420 nan 0.000 0.274 306 P C 1.154 178.721 177.300 0.446 0.000 1.231 306 P CA -0.307 62.959 63.100 0.276 0.000 0.790 306 P CB 1.268 33.041 31.700 0.121 0.000 0.951 307 L N 1.095 122.491 121.223 0.289 0.000 2.217 307 L HA -0.072 4.304 4.340 0.060 0.000 0.211 307 L C 0.698 177.668 176.870 0.167 0.000 1.107 307 L CA 0.833 55.798 54.840 0.209 0.000 0.783 307 L CB -0.737 41.386 42.059 0.107 0.000 0.919 307 L HN 0.525 nan 8.230 nan 0.000 0.442 308 N N -0.142 118.645 118.700 0.146 0.000 2.740 308 N HA -0.212 4.564 4.740 0.060 0.000 0.248 308 N C 0.673 176.222 175.510 0.064 0.000 1.062 308 N CA 0.302 53.415 53.050 0.105 0.000 0.704 308 N CB -1.244 37.330 38.487 0.145 0.000 0.968 308 N HN 0.259 nan 8.380 nan 0.000 0.547 309 L N -0.392 120.862 121.223 0.051 0.000 2.187 309 L HA -0.175 4.201 4.340 0.060 0.000 0.213 309 L C 2.045 178.918 176.870 0.005 0.000 1.100 309 L CA 1.302 56.159 54.840 0.029 0.000 0.765 309 L CB -0.302 41.773 42.059 0.026 0.000 0.904 309 L HN 0.308 nan 8.230 nan 0.000 0.437 310 K N 0.042 120.434 120.400 -0.013 0.000 2.296 310 K HA 0.145 4.501 4.320 0.060 0.000 0.200 310 K C 1.040 177.601 176.600 -0.065 0.000 1.048 310 K CA 0.458 56.716 56.287 -0.049 0.000 0.966 310 K CB 0.070 32.522 32.500 -0.081 0.000 0.754 310 K HN 0.381 nan 8.250 nan 0.000 0.466 311 G N 1.404 110.182 108.800 -0.037 0.000 2.760 311 G HA2 -0.310 3.686 3.960 0.060 0.000 0.246 311 G HA3 -0.310 3.686 3.960 0.060 0.000 0.246 311 G C -0.528 174.331 174.900 -0.068 0.000 1.359 311 G CA -0.289 44.799 45.100 -0.020 0.000 0.861 311 G HN 0.339 nan 8.290 nan 0.000 0.541 312 R N -2.744 117.757 120.500 0.001 0.000 3.878 312 R HA -0.301 4.075 4.340 0.060 0.000 0.446 312 R C 1.423 177.805 176.300 0.136 0.000 0.241 312 R CA 2.538 58.669 56.100 0.052 0.000 1.411 312 R CB -1.514 28.649 30.300 -0.229 0.000 1.019 312 R HN 1.779 nan 8.270 nan 0.000 0.555 313 W N -0.200 121.162 121.300 0.103 0.000 3.388 313 W HA 0.345 5.042 4.660 0.062 0.000 0.324 313 W C 1.265 177.857 176.519 0.122 0.000 1.250 313 W CA -0.531 56.889 57.345 0.126 0.000 1.809 313 W CB 0.125 29.670 29.460 0.141 0.000 1.083 313 W HN 0.236 nan 8.180 nan 0.000 0.685 314 M N 1.676 121.074 119.600 -0.338 0.000 2.086 314 M HA -0.058 4.459 4.480 0.060 0.000 0.261 314 M C 1.258 177.539 176.300 -0.031 0.000 1.067 314 M CA 1.289 56.427 55.300 -0.270 0.000 1.116 314 M CB -1.619 30.820 32.600 -0.268 0.000 1.348 314 M HN 0.243 nan 8.290 nan 0.000 0.407 315 R N 1.907 122.421 120.500 0.024 0.000 3.422 315 R HA -0.122 4.254 4.340 0.060 0.000 0.267 315 R C -0.521 175.818 176.300 0.066 0.000 1.074 315 R CA 0.658 56.809 56.100 0.085 0.000 0.718 315 R CB -2.087 28.296 30.300 0.139 0.000 1.157 315 R HN 0.646 nan 8.270 nan 0.000 0.440 316 D N 1.111 121.535 120.400 0.040 0.000 2.368 316 D HA 0.060 4.736 4.640 0.060 0.000 0.240 316 D C -0.029 176.312 176.300 0.068 0.000 1.169 316 D CA -0.233 53.790 54.000 0.038 0.000 0.906 316 D CB 0.477 41.289 40.800 0.019 0.000 1.187 316 D HN 0.249 nan 8.370 nan 0.000 0.435 317 R N -0.856 119.677 120.500 0.056 0.000 3.055 317 R HA -0.192 4.184 4.340 0.060 0.000 0.265 317 R C -0.700 175.690 176.300 0.151 0.000 0.947 317 R CA -0.238 55.920 56.100 0.097 0.000 0.652 317 R CB -1.828 28.559 30.300 0.145 0.000 1.367 317 R HN 0.429 nan 8.270 nan 0.000 0.441 318 L N 3.194 124.420 121.223 0.006 0.000 2.418 318 L HA 0.170 4.546 4.340 0.060 0.000 0.274 318 L C 0.520 177.334 176.870 -0.093 0.000 1.135 318 L CA 0.588 55.398 54.840 -0.051 0.000 0.870 318 L CB 0.285 42.181 42.059 -0.272 0.000 1.154 318 L HN 0.225 nan 8.230 nan 0.000 0.462 319 H N 4.408 123.367 119.070 -0.184 0.000 2.616 319 H HA 0.479 5.071 4.556 0.060 0.000 0.353 319 H C -1.154 173.934 175.328 -0.400 0.000 1.170 319 H CA -0.983 54.792 56.048 -0.455 0.000 1.212 319 H CB 2.361 31.523 29.762 -0.999 0.000 1.653 319 H HN 0.475 nan 8.280 nan 0.000 0.537 320 L N 2.367 123.372 121.223 -0.364 0.000 2.333 320 L HA 0.327 4.703 4.340 0.060 0.000 0.280 320 L C -1.461 175.350 176.870 -0.100 0.000 1.004 320 L CA -0.479 54.294 54.840 -0.112 0.000 0.820 320 L CB 1.006 43.022 42.059 -0.072 0.000 1.247 320 L HN 0.517 nan 8.230 nan 0.000 0.416 321 W N 6.021 127.465 121.300 0.239 0.000 2.706 321 W HA 0.551 5.247 4.660 0.060 0.000 0.346 321 W C -0.566 176.170 176.519 0.361 0.000 1.071 321 W CA -0.875 56.684 57.345 0.356 0.000 1.206 321 W CB 2.162 31.964 29.460 0.570 0.000 1.413 321 W HN 0.441 nan 8.180 nan 0.000 0.542 322 M N 2.600 122.590 119.600 0.650 0.000 2.327 322 M HA 0.430 4.946 4.480 0.060 0.000 0.298 322 M C -1.185 175.499 176.300 0.640 0.000 1.065 322 M CA 0.107 55.723 55.300 0.528 0.000 0.916 322 M CB 2.228 35.063 32.600 0.392 0.000 1.630 322 M HN 0.316 nan 8.290 nan 0.000 0.442 323 T N 1.497 116.354 114.554 0.504 0.000 2.912 323 T HA 0.383 4.769 4.350 0.060 0.000 0.299 323 T C -0.563 174.272 174.700 0.226 0.000 1.052 323 T CA -0.597 61.741 62.100 0.396 0.000 0.996 323 T CB 1.137 70.165 68.868 0.267 0.000 1.070 323 T HN 0.804 nan 8.240 nan 0.000 0.465 324 D N 3.125 123.601 120.400 0.126 0.000 2.427 324 D HA 0.134 4.810 4.640 0.060 0.000 0.224 324 D C 0.775 177.044 176.300 -0.052 0.000 1.157 324 D CA -0.253 53.824 54.000 0.128 0.000 0.828 324 D CB -0.729 40.170 40.800 0.165 0.000 0.974 324 D HN 0.810 nan 8.370 nan 0.000 0.498 325 N N -0.284 118.245 118.700 -0.285 0.000 2.828 325 N HA -0.264 4.513 4.740 0.060 0.000 0.248 325 N C 0.291 175.690 175.510 -0.185 0.000 1.044 325 N CA 1.149 54.020 53.050 -0.299 0.000 0.851 325 N CB -0.329 37.933 38.487 -0.375 0.000 1.136 325 N HN 0.460 nan 8.380 nan 0.000 0.572 326 Q N -0.721 118.952 119.800 -0.213 0.000 2.361 326 Q HA 0.221 4.598 4.340 0.060 0.000 0.182 326 Q C -0.120 175.707 176.000 -0.288 0.000 0.650 326 Q CA -0.224 55.401 55.803 -0.297 0.000 0.842 326 Q CB 0.365 28.899 28.738 -0.340 0.000 1.211 326 Q HN 0.112 nan 8.270 nan 0.000 0.502 327 R N 0.945 121.218 120.500 -0.379 0.000 2.500 327 R HA 0.530 4.907 4.340 0.060 0.000 0.275 327 R C -0.613 175.702 176.300 0.025 0.000 1.051 327 R CA 0.125 56.078 56.100 -0.246 0.000 1.088 327 R CB 0.904 30.831 30.300 -0.622 0.000 1.063 327 R HN 0.143 nan 8.270 nan 0.000 0.511 328 I N 2.254 122.973 120.570 0.249 0.000 2.468 328 I HA 0.264 4.470 4.170 0.060 0.000 0.284 328 I C -1.178 175.285 176.117 0.577 0.000 1.038 328 I CA -0.579 60.953 61.300 0.388 0.000 1.083 328 I CB 1.242 39.338 38.000 0.161 0.000 1.223 328 I HN 0.409 nan 8.210 nan 0.000 0.443 329 F N 5.746 126.048 119.950 0.587 0.000 2.420 329 F HA 0.400 4.963 4.527 0.060 0.000 0.342 329 F C 0.198 176.276 175.800 0.462 0.000 1.113 329 F CA -0.528 57.772 58.000 0.499 0.000 1.059 329 F CB 1.054 40.312 39.000 0.430 0.000 1.128 329 F HN 0.360 nan 8.300 nan 0.000 0.475 330 D N 5.307 125.435 120.400 -0.454 0.000 2.393 330 D HA 0.144 4.820 4.640 0.060 0.000 0.232 330 D C 0.893 176.709 176.300 -0.806 0.000 1.192 330 D CA 0.061 53.731 54.000 -0.549 0.000 0.882 330 D CB 1.204 41.797 40.800 -0.345 0.000 1.038 330 D HN 0.402 nan 8.370 nan 0.000 0.499 331 V N 3.319 123.006 119.914 -0.378 0.000 2.515 331 V HA 0.187 4.343 4.120 0.060 0.000 0.250 331 V C 1.486 177.461 176.094 -0.198 0.000 1.058 331 V CA 1.443 63.688 62.300 -0.091 0.000 1.064 331 V CB -1.137 30.724 31.823 0.064 0.000 0.675 331 V HN 0.864 nan 8.190 nan 0.000 0.461 332 G N -0.958 107.631 108.800 -0.352 0.000 2.359 332 G HA2 0.010 4.006 3.960 0.060 0.000 0.303 332 G HA3 0.010 4.006 3.960 0.060 0.000 0.303 332 G C -0.927 173.471 174.900 -0.838 0.000 1.293 332 G CA -0.359 44.483 45.100 -0.429 0.000 0.964 332 G HN 0.198 nan 8.290 nan 0.000 0.531 333 Q N -0.003 119.222 119.800 -0.960 0.000 2.296 333 Q HA 0.507 4.883 4.340 0.060 0.000 0.262 333 Q C 1.471 177.227 176.000 -0.406 0.000 0.981 333 Q CA 0.030 55.300 55.803 -0.888 0.000 0.905 333 Q CB 0.496 28.905 28.738 -0.549 0.000 1.186 333 Q HN 0.761 nan 8.270 nan 0.000 0.399 334 I N 0.266 120.643 120.570 -0.322 0.000 3.645 334 I HA 0.146 4.352 4.170 0.060 0.000 0.300 334 I C 0.690 176.757 176.117 -0.084 0.000 1.260 334 I CA -0.367 60.831 61.300 -0.171 0.000 1.365 334 I CB 0.293 38.214 38.000 -0.132 0.000 1.077 334 I HN 0.399 nan 8.210 nan 0.000 0.439 335 S N 1.785 117.402 115.700 -0.137 0.000 2.634 335 S HA 0.503 5.009 4.470 0.060 0.000 0.261 335 S C -0.101 174.494 174.600 -0.009 0.000 1.271 335 S CA -0.537 57.649 58.200 -0.023 0.000 0.985 335 S CB 1.135 64.292 63.200 -0.072 0.000 0.968 335 S HN 0.261 nan 8.310 nan 0.000 0.568 336 I N 1.859 122.447 120.570 0.030 0.000 2.330 336 I HA 0.529 4.736 4.170 0.060 0.000 0.289 336 I C 1.233 177.354 176.117 0.007 0.000 1.001 336 I CA -0.004 61.303 61.300 0.012 0.000 1.193 336 I CB 0.483 38.497 38.000 0.024 0.000 1.345 336 I HN 1.156 nan 8.210 nan 0.000 0.461 337 G N 5.994 114.792 108.800 -0.004 0.000 2.596 337 G HA2 -0.336 3.660 3.960 0.060 0.000 0.295 337 G HA3 -0.336 3.660 3.960 0.060 0.000 0.295 337 G C 0.344 175.247 174.900 0.005 0.000 1.240 337 G CA 0.543 45.643 45.100 -0.000 0.000 0.985 337 G HN 0.860 nan 8.290 nan 0.000 0.555 338 D N 1.793 122.196 120.400 0.005 0.000 2.491 338 D HA 0.170 4.846 4.640 0.060 0.000 0.228 338 D C 0.923 177.225 176.300 0.004 0.000 1.183 338 D CA 0.682 54.685 54.000 0.006 0.000 0.827 338 D CB -0.617 40.184 40.800 0.001 0.000 0.989 338 D HN 0.975 nan 8.370 nan 0.000 0.494 339 E N 0.253 120.460 120.200 0.010 0.000 2.404 339 E HA 0.034 4.420 4.350 0.060 0.000 0.261 339 E C -0.386 176.224 176.600 0.017 0.000 1.074 339 E CA -0.487 55.920 56.400 0.013 0.000 0.917 339 E CB 0.397 30.115 29.700 0.030 0.000 0.965 339 E HN -0.112 nan 8.360 nan 0.000 0.433 340 N N 1.548 120.252 118.700 0.007 0.000 2.458 340 N HA 0.048 4.824 4.740 0.060 0.000 0.270 340 N C -0.206 175.342 175.510 0.064 0.000 1.102 340 N CA 0.004 53.062 53.050 0.013 0.000 0.967 340 N CB 1.605 40.076 38.487 -0.026 0.000 1.078 340 N HN 0.658 nan 8.380 nan 0.000 0.471 341 S N 1.325 117.078 115.700 0.089 0.000 4.213 341 S HA 0.874 5.381 4.470 0.060 0.000 0.205 341 S C 0.714 175.432 174.600 0.197 0.000 1.008 341 S CA 0.309 58.597 58.200 0.146 0.000 1.742 341 S CB 0.736 63.961 63.200 0.041 0.000 0.754 341 S HN 0.634 nan 8.310 nan 0.000 0.715 342 G N -0.534 108.377 108.800 0.186 0.000 2.534 342 G HA2 0.264 4.260 3.960 0.060 0.000 0.142 342 G HA3 0.264 4.260 3.960 0.060 0.000 0.142 342 G C -1.632 173.435 174.900 0.280 0.000 1.178 342 G CA -0.639 44.622 45.100 0.268 0.000 1.037 342 G HN 0.537 nan 8.290 nan 0.000 0.474 343 Y N 1.667 121.998 120.300 0.053 0.000 2.357 343 Y HA 0.574 5.159 4.550 0.059 0.000 0.340 343 Y C 1.252 177.176 175.900 0.040 0.000 1.260 343 Y CA -0.319 57.785 58.100 0.007 0.000 1.425 343 Y CB 1.209 39.670 38.460 0.002 0.000 1.326 343 Y HN 0.917 nan 8.280 nan 0.000 0.580 344 S N -0.329 115.460 115.700 0.148 0.000 2.625 344 S HA 0.788 5.294 4.470 0.060 0.000 0.271 344 S C -0.957 173.702 174.600 0.100 0.000 1.161 344 S CA -0.892 57.386 58.200 0.130 0.000 0.820 344 S CB 2.158 65.379 63.200 0.035 0.000 1.137 344 S HN 0.585 nan 8.310 nan 0.000 0.470 345 S N -0.165 115.615 115.700 0.133 0.000 2.533 345 S HA 0.737 5.243 4.470 0.060 0.000 0.271 345 S C -1.402 173.299 174.600 0.168 0.000 1.143 345 S CA -0.217 58.067 58.200 0.140 0.000 0.891 345 S CB 1.192 64.484 63.200 0.153 0.000 1.105 345 S HN 1.979 nan 8.310 nan 0.000 0.468 346 V N 2.130 122.145 119.914 0.169 0.000 2.789 346 V HA 0.969 5.125 4.120 0.060 0.000 0.311 346 V C -1.414 174.819 176.094 0.232 0.000 1.073 346 V CA -0.873 61.544 62.300 0.195 0.000 0.921 346 V CB 1.531 33.446 31.823 0.152 0.000 1.009 346 V HN 0.853 nan 8.190 nan 0.000 0.426 347 L N 4.125 125.528 121.223 0.299 0.000 2.464 347 L HA 0.707 5.083 4.340 0.060 0.000 0.266 347 L C -1.791 175.340 176.870 0.435 0.000 0.965 347 L CA -0.570 54.476 54.840 0.343 0.000 0.833 347 L CB 2.058 44.334 42.059 0.362 0.000 1.296 347 L HN 0.888 nan 8.230 nan 0.000 0.405 348 Y N 4.970 125.400 120.300 0.218 0.000 2.328 348 Y HA 0.640 5.226 4.550 0.060 0.000 0.333 348 Y C -1.008 175.010 175.900 0.197 0.000 0.958 348 Y CA -0.667 57.542 58.100 0.183 0.000 1.167 348 Y CB 0.992 39.524 38.460 0.120 0.000 1.151 348 Y HN 0.715 nan 8.280 nan 0.000 0.470 349 K N 5.348 125.741 120.400 -0.012 0.000 2.535 349 K HA 0.290 4.647 4.320 0.060 0.000 0.250 349 K C -1.072 175.477 176.600 -0.085 0.000 0.948 349 K CA -0.469 55.814 56.287 -0.007 0.000 0.796 349 K CB 0.953 33.552 32.500 0.166 0.000 1.216 349 K HN 0.723 nan 8.250 nan 0.000 0.432 350 D N 3.863 124.169 120.400 -0.158 0.000 2.686 350 D HA -0.211 4.465 4.640 0.060 0.000 0.235 350 D C -0.302 175.905 176.300 -0.156 0.000 1.160 350 D CA 1.933 55.864 54.000 -0.115 0.000 0.645 350 D CB -0.852 39.936 40.800 -0.021 0.000 1.039 350 D HN 1.007 nan 8.370 nan 0.000 0.423 351 D N -1.122 119.045 120.400 -0.389 0.000 2.945 351 D HA -0.214 4.462 4.640 0.060 0.000 0.225 351 D C -0.647 175.628 176.300 -0.041 0.000 1.158 351 D CA 1.320 55.174 54.000 -0.243 0.000 0.805 351 D CB -0.369 40.416 40.800 -0.025 0.000 1.098 351 D HN 0.533 nan 8.370 nan 0.000 0.426 352 K N -0.425 119.910 120.400 -0.107 0.000 2.426 352 K HA 0.626 4.982 4.320 0.060 0.000 0.251 352 K C -0.991 175.533 176.600 -0.127 0.000 0.941 352 K CA -1.176 55.054 56.287 -0.096 0.000 0.808 352 K CB 2.188 34.607 32.500 -0.135 0.000 1.265 352 K HN 0.016 nan 8.250 nan 0.000 0.432 353 L N 2.587 123.635 121.223 -0.291 0.000 2.329 353 L HA 0.514 4.890 4.340 0.060 0.000 0.279 353 L C -1.703 174.877 176.870 -0.483 0.000 1.014 353 L CA -0.252 54.506 54.840 -0.137 0.000 0.814 353 L CB 0.837 42.896 42.059 0.000 0.000 1.257 353 L HN 0.522 nan 8.230 nan 0.000 0.424 354 Y N 1.864 122.237 120.300 0.121 0.000 2.581 354 Y HA 0.717 5.303 4.550 0.060 0.000 0.345 354 Y C -0.109 175.845 175.900 0.090 0.000 1.036 354 Y CA -0.772 57.357 58.100 0.047 0.000 1.042 354 Y CB 2.384 40.924 38.460 0.132 0.000 1.289 354 Y HN 0.541 nan 8.280 nan 0.000 0.471 355 S N 1.365 117.198 115.700 0.223 0.000 2.548 355 S HA 0.735 5.241 4.470 0.060 0.000 0.286 355 S C -2.213 172.542 174.600 0.259 0.000 1.098 355 S CA -0.515 57.828 58.200 0.239 0.000 0.930 355 S CB 1.211 64.547 63.200 0.225 0.000 1.070 355 S HN 0.562 nan 8.310 nan 0.000 0.480 356 L N 4.858 126.242 121.223 0.270 0.000 2.349 356 L HA 0.751 5.127 4.340 0.060 0.000 0.278 356 L C -0.919 176.072 176.870 0.202 0.000 0.996 356 L CA 0.056 55.028 54.840 0.219 0.000 0.825 356 L CB 1.248 43.437 42.059 0.216 0.000 1.243 356 L HN 0.985 nan 8.230 nan 0.000 0.412 357 H N 1.166 120.297 119.070 0.101 0.000 3.016 357 H HA 0.586 5.177 4.556 0.060 0.000 0.362 357 H C -1.289 174.093 175.328 0.089 0.000 1.233 357 H CA -0.953 55.146 56.048 0.085 0.000 1.124 357 H CB 0.877 30.683 29.762 0.073 0.000 1.850 357 H HN 0.528 nan 8.280 nan 0.000 0.549 358 E N 1.364 121.754 120.200 0.316 0.000 2.373 358 E HA 0.314 4.701 4.350 0.060 0.000 0.267 358 E C -0.098 176.696 176.600 0.324 0.000 1.032 358 E CA -0.252 56.310 56.400 0.270 0.000 0.889 358 E CB 1.131 31.008 29.700 0.295 0.000 0.984 358 E HN 0.546 nan 8.360 nan 0.000 0.425 359 I N -0.352 120.337 120.570 0.198 0.000 2.608 359 I HA 0.501 4.707 4.170 0.060 0.000 0.295 359 I C -0.919 175.222 176.117 0.040 0.000 1.049 359 I CA -0.899 60.482 61.300 0.135 0.000 1.063 359 I CB 2.082 40.130 38.000 0.081 0.000 1.248 359 I HN 0.351 nan 8.210 nan 0.000 0.424 360 N N 3.035 121.700 118.700 -0.058 0.000 2.461 360 N HA 0.479 5.255 4.740 0.060 0.000 0.284 360 N C -1.506 173.893 175.510 -0.186 0.000 1.049 360 N CA -0.282 52.589 53.050 -0.298 0.000 0.889 360 N CB 1.852 40.151 38.487 -0.314 0.000 1.365 360 N HN 0.752 nan 8.380 nan 0.000 0.499 361 T N 2.889 117.329 114.554 -0.189 0.000 2.809 361 T HA 0.303 4.689 4.350 0.060 0.000 0.284 361 T C -0.154 174.476 174.700 -0.117 0.000 0.992 361 T CA -0.466 61.565 62.100 -0.114 0.000 0.957 361 T CB 0.778 69.603 68.868 -0.072 0.000 0.942 361 T HN 0.671 nan 8.240 nan 0.000 0.439 362 N N 2.869 121.527 118.700 -0.070 0.000 2.725 362 N HA -0.155 4.621 4.740 0.060 0.000 0.249 362 N C -0.455 175.042 175.510 -0.021 0.000 1.103 362 N CA 1.073 54.109 53.050 -0.023 0.000 0.707 362 N CB -1.005 37.471 38.487 -0.018 0.000 1.043 362 N HN 0.837 nan 8.380 nan 0.000 0.553 363 D N -2.225 118.126 120.400 -0.081 0.000 2.751 363 D HA -0.161 4.515 4.640 0.060 0.000 0.233 363 D C -0.490 175.763 176.300 -0.079 0.000 1.149 363 D CA 0.955 54.881 54.000 -0.124 0.000 0.682 363 D CB -1.307 39.566 40.800 0.123 0.000 1.068 363 D HN 0.326 nan 8.370 nan 0.000 0.429 364 V N 0.629 120.417 119.914 -0.210 0.000 2.448 364 V HA 0.474 4.630 4.120 0.060 0.000 0.295 364 V C -0.120 175.866 176.094 -0.179 0.000 1.025 364 V CA -0.823 61.428 62.300 -0.081 0.000 0.859 364 V CB 1.500 33.211 31.823 -0.187 0.000 0.988 364 V HN -0.014 nan 8.190 nan 0.000 0.431 365 Y N 1.635 121.946 120.300 0.017 0.000 2.364 365 Y HA 0.668 5.255 4.550 0.062 0.000 0.340 365 Y C 0.636 176.587 175.900 0.086 0.000 0.975 365 Y CA -0.339 57.787 58.100 0.044 0.000 1.089 365 Y CB 2.290 40.768 38.460 0.030 0.000 1.192 365 Y HN 0.596 nan 8.280 nan 0.000 0.454 366 S N 2.813 118.645 115.700 0.220 0.000 2.664 366 S HA 0.707 5.213 4.470 0.060 0.000 0.304 366 S C -0.992 173.699 174.600 0.151 0.000 1.099 366 S CA -0.876 57.447 58.200 0.206 0.000 1.003 366 S CB 1.021 64.289 63.200 0.113 0.000 1.092 366 S HN 0.455 nan 8.310 nan 0.000 0.525 367 L N 2.275 123.560 121.223 0.103 0.000 2.305 367 L HA 0.569 4.945 4.340 0.060 0.000 0.284 367 L C -0.347 176.531 176.870 0.012 0.000 1.013 367 L CA -0.961 53.893 54.840 0.023 0.000 0.819 367 L CB 1.393 43.397 42.059 -0.093 0.000 1.227 367 L HN 0.444 nan 8.230 nan 0.000 0.417 368 V N 0.063 119.911 119.914 -0.110 0.000 2.644 368 V HA 0.500 4.656 4.120 0.060 0.000 0.295 368 V C -0.704 175.377 176.094 -0.021 0.000 1.053 368 V CA -0.556 61.676 62.300 -0.112 0.000 0.987 368 V CB 1.641 33.323 31.823 -0.236 0.000 1.006 368 V HN 0.547 nan 8.190 nan 0.000 0.472 369 F N 4.767 124.673 119.950 -0.073 0.000 2.402 369 F HA 0.772 5.335 4.527 0.060 0.000 0.355 369 F C -0.551 175.303 175.800 0.089 0.000 1.123 369 F CA -0.880 57.135 58.000 0.025 0.000 1.021 369 F CB 1.352 40.359 39.000 0.013 0.000 1.160 369 F HN 0.470 nan 8.300 nan 0.000 0.451 370 V N 6.852 126.552 119.914 -0.357 0.000 2.495 370 V HA 0.501 4.657 4.120 0.060 0.000 0.298 370 V C -0.243 175.675 176.094 -0.293 0.000 1.031 370 V CA -0.961 61.199 62.300 -0.235 0.000 0.871 370 V CB 1.771 33.575 31.823 -0.032 0.000 0.988 370 V HN 0.600 nan 8.190 nan 0.000 0.432 371 R N 4.483 124.846 120.500 -0.229 0.000 2.230 371 R HA 0.453 4.829 4.340 0.060 0.000 0.337 371 R C -0.597 175.606 176.300 -0.162 0.000 1.063 371 R CA -0.349 55.630 56.100 -0.202 0.000 0.935 371 R CB 0.631 30.866 30.300 -0.108 0.000 1.121 371 R HN 0.630 nan 8.270 nan 0.000 0.486 372 L N 5.238 126.347 121.223 -0.189 0.000 2.480 372 L HA 0.153 4.530 4.340 0.060 0.000 0.243 372 L C 1.176 177.977 176.870 -0.114 0.000 1.315 372 L CA 0.004 54.774 54.840 -0.117 0.000 1.231 372 L CB -0.109 41.901 42.059 -0.081 0.000 1.444 372 L HN 0.689 nan 8.230 nan 0.000 0.409 373 I N 0.335 120.846 120.570 -0.098 0.000 2.277 373 I HA -0.090 4.116 4.170 0.060 0.000 0.243 373 I C 2.482 178.569 176.117 -0.051 0.000 1.094 373 I CA 1.309 62.563 61.300 -0.076 0.000 1.393 373 I CB -0.177 37.787 38.000 -0.060 0.000 1.078 373 I HN 0.570 nan 8.210 nan 0.000 0.417 374 G N 0.233 109.006 108.800 -0.044 0.000 2.422 374 G HA2 -0.193 3.803 3.960 0.060 0.000 0.218 374 G HA3 -0.193 3.803 3.960 0.060 0.000 0.218 374 G C 1.453 176.334 174.900 -0.031 0.000 1.140 374 G CA 0.547 45.627 45.100 -0.033 0.000 0.775 374 G HN 0.294 nan 8.290 nan 0.000 0.545 375 E N -0.073 120.104 120.200 -0.039 0.000 2.051 375 E HA -0.069 4.317 4.350 0.060 0.000 0.192 375 E C 2.293 178.874 176.600 -0.031 0.000 0.991 375 E CA 0.520 56.902 56.400 -0.030 0.000 0.799 375 E CB -0.406 29.269 29.700 -0.041 0.000 0.748 375 E HN 0.313 nan 8.360 nan 0.000 0.449 376 L N 1.132 122.327 121.223 -0.047 0.000 2.042 376 L HA -0.238 4.138 4.340 0.060 0.000 0.210 376 L C 2.304 179.142 176.870 -0.054 0.000 1.076 376 L CA 1.922 56.730 54.840 -0.054 0.000 0.749 376 L CB -0.599 41.440 42.059 -0.035 0.000 0.893 376 L HN 0.184 nan 8.230 nan 0.000 0.432 377 Q N -1.104 118.670 119.800 -0.042 0.000 2.061 377 Q HA -0.263 4.113 4.340 0.060 0.000 0.204 377 Q C 2.251 178.214 176.000 -0.063 0.000 0.984 377 Q CA 2.300 58.076 55.803 -0.044 0.000 0.846 377 Q CB -0.315 28.404 28.738 -0.032 0.000 0.902 377 Q HN 0.522 nan 8.270 nan 0.000 0.421 378 L N 0.210 121.404 121.223 -0.048 0.000 2.056 378 L HA -0.122 4.254 4.340 0.060 0.000 0.207 378 L C 2.173 178.951 176.870 -0.154 0.000 1.078 378 L CA 1.714 56.520 54.840 -0.055 0.000 0.749 378 L CB -0.397 41.687 42.059 0.040 0.000 0.901 378 L HN 0.325 nan 8.230 nan 0.000 0.433 379 M N -0.657 118.868 119.600 -0.124 0.000 2.080 379 M HA -0.259 4.257 4.480 0.060 0.000 0.260 379 M C 2.213 178.351 176.300 -0.269 0.000 1.068 379 M CA 1.982 57.159 55.300 -0.206 0.000 1.109 379 M CB -0.383 32.142 32.600 -0.126 0.000 1.342 379 M HN 0.157 nan 8.290 nan 0.000 0.405 380 K N -0.623 119.668 120.400 -0.181 0.000 2.057 380 K HA -0.126 4.230 4.320 0.060 0.000 0.207 380 K C 2.274 178.760 176.600 -0.190 0.000 1.049 380 K CA 1.591 57.784 56.287 -0.157 0.000 0.931 380 K CB -0.375 32.074 32.500 -0.086 0.000 0.714 380 K HN 0.225 nan 8.250 nan 0.000 0.440 381 S N 0.769 116.353 115.700 -0.193 0.000 2.359 381 S HA -0.144 4.362 4.470 0.060 0.000 0.224 381 S C 2.046 176.458 174.600 -0.313 0.000 1.035 381 S CA 1.375 59.455 58.200 -0.199 0.000 1.018 381 S CB -0.217 62.888 63.200 -0.158 0.000 0.876 381 S HN 0.089 nan 8.310 nan 0.000 0.448 382 V N 1.352 120.962 119.914 -0.507 0.000 2.295 382 V HA -0.121 4.035 4.120 0.060 0.000 0.246 382 V C 2.495 178.031 176.094 -0.930 0.000 1.049 382 V CA 1.810 63.611 62.300 -0.832 0.000 1.024 382 V CB -0.735 30.296 31.823 -1.320 0.000 0.648 382 V HN 0.430 nan 8.190 nan 0.000 0.447 383 V N -0.119 119.369 119.914 -0.709 0.000 2.343 383 V HA -0.274 3.882 4.120 0.060 0.000 0.247 383 V C 2.613 178.616 176.094 -0.152 0.000 1.051 383 V CA 2.077 64.129 62.300 -0.414 0.000 1.036 383 V CB -0.805 30.898 31.823 -0.199 0.000 0.654 383 V HN 0.479 nan 8.190 nan 0.000 0.451 384 R N -0.344 120.066 120.500 -0.150 0.000 2.091 384 R HA -0.172 4.204 4.340 0.060 0.000 0.238 384 R C 2.399 178.681 176.300 -0.029 0.000 1.136 384 R CA 2.009 58.074 56.100 -0.059 0.000 0.959 384 R CB -0.838 29.422 30.300 -0.066 0.000 0.856 384 R HN 0.509 nan 8.270 nan 0.000 0.437 385 T N 0.081 114.576 114.554 -0.098 0.000 2.684 385 T HA -0.174 4.212 4.350 0.060 0.000 0.267 385 T C 1.330 176.108 174.700 0.130 0.000 1.036 385 T CA 1.341 63.420 62.100 -0.035 0.000 1.148 385 T CB -0.197 68.616 68.868 -0.092 0.000 0.863 385 T HN 0.344 nan 8.240 nan 0.000 0.436 386 W N 1.886 123.201 121.300 0.025 0.000 2.355 386 W HA 0.048 4.744 4.660 0.060 0.000 0.309 386 W C 2.326 178.937 176.519 0.152 0.000 1.206 386 W CA 0.359 57.804 57.345 0.167 0.000 1.284 386 W CB -0.994 28.592 29.460 0.210 0.000 1.145 386 W HN 0.310 nan 8.180 nan 0.000 0.502 387 K N 0.068 120.669 120.400 0.335 0.000 2.026 387 K HA -0.186 4.170 4.320 0.060 0.000 0.208 387 K C 1.804 178.505 176.600 0.167 0.000 1.048 387 K CA 1.878 58.296 56.287 0.218 0.000 0.929 387 K CB -0.375 32.213 32.500 0.147 0.000 0.713 387 K HN 0.178 nan 8.250 nan 0.000 0.439 388 E N 0.330 120.606 120.200 0.126 0.000 2.152 388 E HA -0.178 4.208 4.350 0.060 0.000 0.192 388 E C 1.939 178.611 176.600 0.121 0.000 0.983 388 E CA 0.813 57.270 56.400 0.095 0.000 0.818 388 E CB 0.132 29.859 29.700 0.044 0.000 0.758 388 E HN 0.194 nan 8.360 nan 0.000 0.467 389 E N 1.230 121.491 120.200 0.102 0.000 2.046 389 E HA -0.170 4.216 4.350 0.060 0.000 0.190 389 E C 1.400 178.140 176.600 0.232 0.000 0.982 389 E CA 1.302 57.770 56.400 0.114 0.000 0.800 389 E CB -0.036 29.573 29.700 -0.151 0.000 0.756 389 E HN 0.085 nan 8.360 nan 0.000 0.449 390 D N 0.100 120.662 120.400 0.270 0.000 2.117 390 D HA -0.132 4.544 4.640 0.060 0.000 0.197 390 D C 1.536 177.928 176.300 0.154 0.000 0.987 390 D CA 0.943 55.082 54.000 0.232 0.000 0.829 390 D CB -0.343 40.585 40.800 0.214 0.000 0.961 390 D HN 0.178 nan 8.370 nan 0.000 0.460 391 N N -0.211 118.579 118.700 0.150 0.000 2.188 391 N HA -0.149 4.627 4.740 0.060 0.000 0.184 391 N C 1.701 177.278 175.510 0.112 0.000 1.018 391 N CA 0.736 53.853 53.050 0.110 0.000 0.858 391 N CB -0.440 38.109 38.487 0.104 0.000 0.989 391 N HN 0.393 nan 8.380 nan 0.000 0.426 392 H N 1.055 120.163 119.070 0.064 0.000 2.293 392 H HA 0.073 4.665 4.556 0.060 0.000 0.300 392 H C 2.077 177.438 175.328 0.054 0.000 1.082 392 H CA 1.466 57.547 56.048 0.056 0.000 1.308 392 H CB -0.375 29.423 29.762 0.061 0.000 1.375 392 H HN 0.062 nan 8.280 nan 0.000 0.495 393 L N -0.289 120.931 121.223 -0.006 0.000 2.046 393 L HA -0.109 4.267 4.340 0.060 0.000 0.208 393 L C 2.781 179.602 176.870 -0.081 0.000 1.077 393 L CA 1.049 55.845 54.840 -0.074 0.000 0.747 393 L CB -0.646 41.434 42.059 0.034 0.000 0.896 393 L HN 0.444 nan 8.230 nan 0.000 0.432 394 A N -1.244 121.562 122.820 -0.024 0.000 2.121 394 A HA -0.110 4.247 4.320 0.060 0.000 0.218 394 A C 2.336 179.895 177.584 -0.041 0.000 1.154 394 A CA 1.619 53.645 52.037 -0.019 0.000 0.679 394 A CB -0.291 18.716 19.000 0.012 0.000 0.795 394 A HN 0.366 nan 8.150 nan 0.000 0.458 395 S N -0.616 115.042 115.700 -0.069 0.000 2.548 395 S HA 0.260 4.766 4.470 0.060 0.000 0.215 395 S C 0.543 175.081 174.600 -0.105 0.000 0.976 395 S CA -0.404 57.754 58.200 -0.069 0.000 0.908 395 S CB -0.245 62.930 63.200 -0.041 0.000 0.781 395 S HN 0.500 nan 8.310 nan 0.000 0.519 396 I N 1.725 122.200 120.570 -0.159 0.000 2.683 396 I HA -0.043 4.163 4.170 0.060 0.000 0.286 396 I C 0.508 176.575 176.117 -0.083 0.000 1.175 396 I CA -0.167 61.048 61.300 -0.143 0.000 1.429 396 I CB 0.291 38.197 38.000 -0.158 0.000 1.371 396 I HN 0.170 nan 8.210 nan 0.000 0.569 397 c N 7.934 126.496 118.600 -0.064 0.000 2.252 397 c HA 0.289 4.895 4.570 0.060 0.000 0.342 397 c C 1.115 175.175 174.090 -0.050 0.000 1.110 397 c CA -0.577 55.724 56.329 -0.047 0.000 1.581 397 c CB -1.504 40.984 42.510 -0.036 0.000 2.087 397 c HN 0.873 nan 8.230 nan 0.000 0.500 398 T N 4.870 119.393 114.554 -0.052 0.000 2.828 398 T HA 0.438 4.824 4.350 0.060 0.000 0.290 398 T C -2.649 172.020 174.700 -0.052 0.000 1.019 398 T CA -1.365 60.701 62.100 -0.057 0.000 1.031 398 T CB 0.692 69.525 68.868 -0.059 0.000 1.001 398 T HN 0.472 nan 8.240 nan 0.000 0.531 399 P HA 0.195 nan 4.420 nan 0.000 0.268 399 P C 0.108 177.384 177.300 -0.040 0.000 1.205 399 P CA -0.568 62.499 63.100 -0.053 0.000 0.771 399 P CB 0.233 31.890 31.700 -0.071 0.000 0.858 400 V N 2.284 122.179 119.914 -0.031 0.000 2.999 400 V HA 0.311 4.467 4.120 0.060 0.000 0.307 400 V C 0.336 176.420 176.094 -0.017 0.000 1.084 400 V CA -0.189 62.097 62.300 -0.022 0.000 1.155 400 V CB 0.300 32.113 31.823 -0.017 0.000 0.975 400 V HN 0.404 nan 8.190 nan 0.000 0.490 401 V N -0.205 119.702 119.914 -0.012 0.000 3.046 401 V HA 0.600 4.756 4.120 0.060 0.000 0.316 401 V C -1.771 174.322 176.094 -0.001 0.000 1.104 401 V CA -1.995 60.303 62.300 -0.003 0.000 1.006 401 V CB 0.995 32.818 31.823 0.001 0.000 1.058 401 V HN 0.604 nan 8.190 nan 0.000 0.440 402 P HA -0.064 nan 4.420 nan 0.000 0.217 402 P C 0.742 178.041 177.300 -0.001 0.000 1.148 402 P CA 2.219 65.321 63.100 0.003 0.000 0.834 402 P CB 0.136 31.841 31.700 0.008 0.000 0.783 403 A N -1.781 121.037 122.820 -0.002 0.000 2.630 403 A HA 0.227 4.583 4.320 0.060 0.000 0.290 403 A C 0.445 178.024 177.584 -0.009 0.000 1.267 403 A CA -0.109 51.925 52.037 -0.005 0.000 0.950 403 A CB -0.816 18.181 19.000 -0.006 0.000 1.144 403 A HN 0.001 nan 8.150 nan 0.000 0.527 404 T N 3.429 117.977 114.554 -0.009 0.000 2.902 404 T HA 0.298 4.684 4.350 0.060 0.000 0.301 404 T C -2.386 172.308 174.700 -0.011 0.000 1.012 404 T CA 0.065 62.158 62.100 -0.012 0.000 1.151 404 T CB 0.432 69.291 68.868 -0.014 0.000 0.946 404 T HN 0.230 nan 8.240 nan 0.000 0.542 405 P HA 0.327 nan 4.420 nan 0.000 0.260 405 P C -1.805 175.489 177.300 -0.011 0.000 1.651 405 P CA -0.908 62.185 63.100 -0.011 0.000 1.139 405 P CB -0.629 31.064 31.700 -0.011 0.000 1.756 406 P HA -0.262 nan 4.420 nan 0.000 0.020 406 P C 0.995 178.289 177.300 -0.010 0.000 0.587 406 P CA 1.692 64.786 63.100 -0.009 0.000 1.026 406 P CB -1.325 30.371 31.700 -0.008 0.000 1.884 407 S N -0.328 115.365 115.700 -0.012 0.000 2.121 407 S HA 0.627 5.133 4.470 0.060 0.000 0.211 407 S C 1.125 175.718 174.600 -0.011 0.000 1.316 407 S CA 0.885 59.078 58.200 -0.012 0.000 1.061 407 S CB 0.195 63.387 63.200 -0.014 0.000 0.831 407 S HN 0.830 nan 8.310 nan 0.000 0.419 408 K N -0.116 120.277 120.400 -0.012 0.000 2.240 408 K HA 0.581 4.937 4.320 0.060 0.000 0.271 408 K C 1.004 177.597 176.600 -0.012 0.000 1.018 408 K CA -0.011 56.270 56.287 -0.011 0.000 0.874 408 K CB -0.178 32.316 32.500 -0.010 0.000 1.098 408 K HN 2.346 nan 8.250 nan 0.000 0.458 409 G N 0.784 109.577 108.800 -0.011 0.000 2.205 409 G HA2 0.110 4.106 3.960 0.060 0.000 0.261 409 G HA3 0.110 4.106 3.960 0.060 0.000 0.261 409 G C 1.395 176.287 174.900 -0.014 0.000 0.980 409 G CA 0.934 46.026 45.100 -0.012 0.000 0.632 409 G HN 2.449 nan 8.290 nan 0.000 0.533 410 G N -1.458 107.333 108.800 -0.014 0.000 2.256 410 G HA2 -0.018 3.978 3.960 0.060 0.000 0.272 410 G HA3 -0.018 3.978 3.960 0.060 0.000 0.272 410 G C 0.310 175.199 174.900 -0.019 0.000 1.076 410 G CA 0.629 45.721 45.100 -0.015 0.000 0.882 410 G HN 1.571 nan 8.290 nan 0.000 0.497 411 c N -0.478 118.110 118.600 -0.021 0.000 2.454 411 c HA 0.933 5.539 4.570 0.060 0.000 0.336 411 c C 1.480 175.554 174.090 -0.026 0.000 1.189 411 c CA -0.013 56.300 56.329 -0.026 0.000 1.877 411 c CB 1.305 43.798 42.510 -0.028 0.000 2.348 411 c HN 0.875 nan 8.230 nan 0.000 0.508 412 G N 0.536 109.318 108.800 -0.031 0.000 2.494 412 G HA2 0.549 4.545 3.960 0.060 0.000 0.270 412 G HA3 0.549 4.545 3.960 0.060 0.000 0.270 412 G C 0.040 174.920 174.900 -0.033 0.000 1.423 412 G CA 0.063 45.145 45.100 -0.030 0.000 1.055 412 G HN 1.184 nan 8.290 nan 0.000 0.536 413 A N -1.068 121.732 122.820 -0.034 0.000 2.406 413 A HA 0.584 4.940 4.320 0.060 0.000 0.243 413 A C 0.915 178.475 177.584 -0.041 0.000 1.082 413 A CA 0.443 52.458 52.037 -0.037 0.000 0.786 413 A CB -0.214 18.762 19.000 -0.040 0.000 1.029 413 A HN 1.745 nan 8.150 nan 0.000 0.495 414 A N 1.057 123.854 122.820 -0.038 0.000 2.445 414 A HA 0.467 4.823 4.320 0.060 0.000 0.242 414 A C 0.404 177.963 177.584 -0.041 0.000 1.075 414 A CA -0.333 51.681 52.037 -0.038 0.000 0.777 414 A CB -0.201 18.781 19.000 -0.030 0.000 1.013 414 A HN 1.218 nan 8.150 nan 0.000 0.493 415 V N 4.643 124.532 119.914 -0.041 0.000 2.584 415 V HA 0.064 4.220 4.120 0.060 0.000 0.303 415 V C -1.685 174.404 176.094 -0.009 0.000 1.035 415 V CA -0.398 61.884 62.300 -0.030 0.000 1.172 415 V CB 0.048 31.850 31.823 -0.036 0.000 0.896 415 V HN 0.817 nan 8.190 nan 0.000 0.486 416 P HA 0.164 nan 4.420 nan 0.000 0.271 416 P C 0.487 177.877 177.300 0.150 0.000 1.220 416 P CA 0.001 63.112 63.100 0.019 0.000 0.768 416 P CB 0.898 32.523 31.700 -0.125 0.000 0.848 417 T N -1.263 113.347 114.554 0.093 0.000 2.958 417 T HA 0.313 4.699 4.350 0.060 0.000 0.256 417 T C 0.858 175.576 174.700 0.031 0.000 0.983 417 T CA -0.066 62.072 62.100 0.064 0.000 0.924 417 T CB -0.046 68.848 68.868 0.042 0.000 1.136 417 T HN 0.409 nan 8.240 nan 0.000 0.506 418 A N 1.123 123.967 122.820 0.040 0.000 2.491 418 A HA 0.574 4.930 4.320 0.060 0.000 0.261 418 A C 1.648 179.251 177.584 0.032 0.000 1.101 418 A CA 0.279 52.321 52.037 0.008 0.000 0.772 418 A CB -1.116 17.881 19.000 -0.004 0.000 1.043 418 A HN 1.507 nan 8.150 nan 0.000 0.501 419 G N 1.412 110.181 108.800 -0.051 0.000 2.143 419 G HA2 -0.201 3.795 3.960 0.060 0.000 0.249 419 G HA3 -0.201 3.795 3.960 0.060 0.000 0.249 419 G C 0.179 174.976 174.900 -0.172 0.000 0.981 419 G CA 0.296 45.337 45.100 -0.098 0.000 0.665 419 G HN 1.171 nan 8.290 nan 0.000 0.528 420 L N 1.407 122.448 121.223 -0.303 0.000 2.342 420 L HA 0.462 4.838 4.340 0.060 0.000 0.285 420 L C 1.568 177.993 176.870 -0.742 0.000 1.095 420 L CA -0.543 53.841 54.840 -0.760 0.000 0.843 420 L CB 0.932 42.592 42.059 -0.665 0.000 1.201 420 L HN -0.016 nan 8.230 nan 0.000 0.445 421 V N 4.511 124.025 119.914 -0.666 0.000 2.575 421 V HA 0.280 4.436 4.120 0.060 0.000 0.242 421 V C 1.038 176.928 176.094 -0.339 0.000 1.045 421 V CA 0.930 62.919 62.300 -0.518 0.000 1.065 421 V CB 0.314 31.855 31.823 -0.469 0.000 0.717 421 V HN 0.840 nan 8.190 nan 0.000 0.467 422 G N -1.357 107.320 108.800 -0.204 0.000 2.690 422 G HA2 0.626 4.622 3.960 0.060 0.000 0.293 422 G HA3 0.626 4.622 3.960 0.060 0.000 0.293 422 G C -1.956 173.263 174.900 0.531 0.000 1.399 422 G CA -0.413 44.875 45.100 0.313 0.000 0.890 422 G HN 0.019 nan 8.290 nan 0.000 0.485 423 F N 1.365 121.577 119.950 0.437 0.000 2.630 423 F HA 0.545 5.108 4.527 0.060 0.000 0.325 423 F C -1.441 174.341 175.800 -0.031 0.000 1.184 423 F CA -1.141 56.978 58.000 0.199 0.000 1.011 423 F CB 1.422 40.594 39.000 0.286 0.000 1.268 423 F HN 0.309 nan 8.300 nan 0.000 0.480 424 L N 6.189 127.160 121.223 -0.419 0.000 2.287 424 L HA 0.551 4.927 4.340 0.060 0.000 0.287 424 L C -0.072 176.345 176.870 -0.756 0.000 1.022 424 L CA -0.189 54.060 54.840 -0.985 0.000 0.814 424 L CB 1.523 42.386 42.059 -1.993 0.000 1.217 424 L HN 0.677 nan 8.230 nan 0.000 0.420 425 S N 0.093 115.513 115.700 -0.468 0.000 4.297 425 S HA 0.156 4.662 4.470 0.060 0.000 0.226 425 S C 0.915 175.616 174.600 0.168 0.000 1.134 425 S CA -0.052 58.015 58.200 -0.222 0.000 1.591 425 S CB 0.251 63.012 63.200 -0.732 0.000 1.393 425 S HN 0.796 nan 8.310 nan 0.000 0.727 426 H N 1.357 120.415 119.070 -0.021 0.000 2.395 426 H HA 0.395 4.987 4.556 0.060 0.000 0.299 426 H C 0.419 175.762 175.328 0.025 0.000 1.070 426 H CA 1.731 57.788 56.048 0.015 0.000 1.356 426 H CB -0.304 29.447 29.762 -0.017 0.000 1.401 426 H HN 0.243 nan 8.280 nan 0.000 0.524 427 S N 0.645 116.367 115.700 0.036 0.000 2.488 427 S HA 0.551 5.058 4.470 0.060 0.000 0.278 427 S C -0.364 174.251 174.600 0.026 0.000 1.259 427 S CA 0.093 58.289 58.200 -0.007 0.000 1.061 427 S CB 0.755 63.978 63.200 0.039 0.000 0.910 427 S HN 0.635 nan 8.310 nan 0.000 0.491 428 A N 3.430 126.203 122.820 -0.080 0.000 2.566 428 A HA 0.753 5.109 4.320 0.060 0.000 0.290 428 A C -0.753 176.763 177.584 -0.113 0.000 1.071 428 A CA -1.052 50.934 52.037 -0.085 0.000 0.658 428 A CB 1.066 19.883 19.000 -0.305 0.000 1.285 428 A HN 0.733 nan 8.150 nan 0.000 0.427 429 N N -1.227 117.421 118.700 -0.086 0.000 3.455 429 N HA 0.559 5.335 4.740 0.060 0.000 0.358 429 N C 1.039 176.497 175.510 -0.088 0.000 1.580 429 N CA 0.107 53.107 53.050 -0.084 0.000 0.692 429 N CB -0.131 38.333 38.487 -0.039 0.000 1.978 429 N HN 0.895 nan 8.380 nan 0.000 0.651 430 G N -1.444 107.322 108.800 -0.057 0.000 2.534 430 G HA2 -0.064 3.932 3.960 0.060 0.000 0.217 430 G HA3 -0.064 3.932 3.960 0.060 0.000 0.217 430 G C 0.797 175.688 174.900 -0.014 0.000 1.128 430 G CA 1.272 46.346 45.100 -0.043 0.000 0.784 430 G HN 0.758 nan 8.290 nan 0.000 0.542 431 S N -1.717 113.983 115.700 -0.000 0.000 2.589 431 S HA 0.425 4.931 4.470 0.060 0.000 0.235 431 S C 0.077 174.708 174.600 0.052 0.000 1.051 431 S CA -0.206 58.010 58.200 0.026 0.000 0.978 431 S CB 0.950 64.165 63.200 0.025 0.000 0.929 431 S HN -0.012 nan 8.310 nan 0.000 0.523 432 V N 2.052 121.998 119.914 0.053 0.000 2.638 432 V HA 0.504 4.660 4.120 0.060 0.000 0.306 432 V C -1.596 174.583 176.094 0.142 0.000 1.052 432 V CA -0.693 61.667 62.300 0.100 0.000 0.885 432 V CB 1.742 33.617 31.823 0.087 0.000 0.999 432 V HN 0.534 nan 8.190 nan 0.000 0.424 433 W N 4.119 125.399 121.300 -0.032 0.000 2.294 433 W HA 0.516 5.212 4.660 0.060 0.000 0.314 433 W C 0.133 176.603 176.519 -0.081 0.000 1.044 433 W CA -1.243 56.053 57.345 -0.082 0.000 1.284 433 W CB 1.002 30.389 29.460 -0.122 0.000 1.231 433 W HN 0.645 nan 8.180 nan 0.000 0.419 434 E N 2.989 123.339 120.200 0.250 0.000 2.316 434 E HA -0.047 4.339 4.350 0.060 0.000 0.275 434 E C -0.356 176.269 176.600 0.042 0.000 1.029 434 E CA -0.183 56.293 56.400 0.127 0.000 0.871 434 E CB 0.941 30.706 29.700 0.108 0.000 1.022 434 E HN 0.189 nan 8.360 nan 0.000 0.418 435 D N 2.842 123.314 120.400 0.119 0.000 2.434 435 D HA -0.057 4.619 4.640 0.060 0.000 0.252 435 D C 0.812 177.230 176.300 0.196 0.000 1.185 435 D CA 0.020 54.152 54.000 0.220 0.000 0.886 435 D CB 1.132 42.185 40.800 0.421 0.000 1.148 435 D HN 0.127 nan 8.370 nan 0.000 0.483 436 V N 4.438 124.433 119.914 0.135 0.000 2.469 436 V HA -0.272 3.884 4.120 0.060 0.000 0.251 436 V C 1.316 177.429 176.094 0.032 0.000 1.064 436 V CA 1.534 63.855 62.300 0.036 0.000 1.066 436 V CB -0.864 30.944 31.823 -0.026 0.000 0.667 436 V HN 0.647 nan 8.190 nan 0.000 0.461 437 Y N -0.400 120.089 120.300 0.315 0.000 2.471 437 Y HA 0.259 4.845 4.550 0.060 0.000 0.286 437 Y C 1.439 177.658 175.900 0.532 0.000 1.188 437 Y CA -0.162 58.193 58.100 0.425 0.000 1.286 437 Y CB -0.179 38.440 38.460 0.265 0.000 1.072 437 Y HN 0.183 nan 8.280 nan 0.000 0.517 438 R N -2.978 117.810 120.500 0.479 0.000 3.936 438 R HA -0.253 4.123 4.340 0.060 0.000 0.366 438 R C 0.586 177.244 176.300 0.595 0.000 1.158 438 R CA 0.749 57.109 56.100 0.435 0.000 0.969 438 R CB -2.552 27.916 30.300 0.281 0.000 1.504 438 R HN 0.434 nan 8.270 nan 0.000 0.538 439 C N -1.225 118.419 119.300 0.573 0.000 2.393 439 C HA 0.249 4.745 4.460 0.060 0.000 0.332 439 C C 0.898 176.066 174.990 0.295 0.000 1.423 439 C CA 0.319 59.640 59.018 0.505 0.000 2.097 439 C CB 0.741 28.788 27.740 0.513 0.000 2.274 439 C HN 0.229 nan 8.230 nan 0.000 0.570 440 V N 2.769 122.869 119.914 0.310 0.000 2.398 440 V HA 0.320 4.476 4.120 0.060 0.000 0.282 440 V C -1.402 174.970 176.094 0.464 0.000 1.014 440 V CA -0.411 62.025 62.300 0.227 0.000 0.838 440 V CB 1.025 32.737 31.823 -0.184 0.000 1.018 440 V HN 0.350 nan 8.190 nan 0.000 0.432 441 D N 3.058 123.641 120.400 0.306 0.000 2.357 441 D HA 0.562 5.238 4.640 0.060 0.000 0.242 441 D C 0.386 176.835 176.300 0.248 0.000 1.153 441 D CA 0.142 54.287 54.000 0.241 0.000 0.918 441 D CB 1.849 42.754 40.800 0.174 0.000 1.181 441 D HN 0.667 nan 8.370 nan 0.000 0.435 442 A N 1.602 124.462 122.820 0.067 0.000 2.303 442 A HA 0.403 4.760 4.320 0.060 0.000 0.317 442 A C -0.053 177.636 177.584 0.176 0.000 1.149 442 A CA -0.759 51.336 52.037 0.097 0.000 0.822 442 A CB 0.524 19.451 19.000 -0.121 0.000 1.131 442 A HN 0.437 nan 8.150 nan 0.000 0.493 443 N N 0.539 119.342 118.700 0.171 0.000 2.456 443 N HA 0.503 5.279 4.740 0.060 0.000 0.288 443 N C -0.942 174.648 175.510 0.133 0.000 1.059 443 N CA -0.175 52.953 53.050 0.130 0.000 0.946 443 N CB 1.833 40.374 38.487 0.089 0.000 1.150 443 N HN 0.312 nan 8.380 nan 0.000 0.479 444 V N 0.451 120.431 119.914 0.111 0.000 2.769 444 V HA 0.869 5.025 4.120 0.060 0.000 0.312 444 V C -0.328 175.804 176.094 0.065 0.000 1.061 444 V CA -0.782 61.583 62.300 0.109 0.000 0.931 444 V CB 1.784 33.667 31.823 0.100 0.000 1.010 444 V HN 0.840 nan 8.190 nan 0.000 0.433 445 A N 2.417 125.273 122.820 0.061 0.000 2.515 445 A HA 0.725 5.081 4.320 0.060 0.000 0.298 445 A C -0.091 177.545 177.584 0.086 0.000 1.059 445 A CA -0.622 51.441 52.037 0.045 0.000 0.698 445 A CB 1.136 20.143 19.000 0.012 0.000 1.289 445 A HN 0.883 nan 8.150 nan 0.000 0.404 446 N N -0.794 117.950 118.700 0.073 0.000 2.688 446 N HA -0.162 4.614 4.740 0.060 0.000 0.258 446 N C -0.193 175.419 175.510 0.170 0.000 1.016 446 N CA 1.350 54.455 53.050 0.092 0.000 0.747 446 N CB -0.807 37.726 38.487 0.077 0.000 0.895 446 N HN 1.450 nan 8.380 nan 0.000 0.543 447 A N 0.133 123.018 122.820 0.107 0.000 2.413 447 A HA 0.734 5.090 4.320 0.060 0.000 0.307 447 A C -0.232 177.292 177.584 -0.100 0.000 1.087 447 A CA -0.670 51.384 52.037 0.027 0.000 0.750 447 A CB 2.163 21.184 19.000 0.036 0.000 1.296 447 A HN 0.276 nan 8.150 nan 0.000 0.423 448 E N 1.024 121.106 120.200 -0.198 0.000 2.266 448 E HA 0.460 4.846 4.350 0.060 0.000 0.268 448 E C -0.750 175.687 176.600 -0.271 0.000 0.879 448 E CA -0.735 55.554 56.400 -0.185 0.000 0.762 448 E CB 1.329 30.948 29.700 -0.135 0.000 1.199 448 E HN 0.650 nan 8.360 nan 0.000 0.422 449 R N 1.432 121.789 120.500 -0.239 0.000 2.543 449 R HA 0.297 4.673 4.340 0.060 0.000 0.277 449 R C -0.047 176.127 176.300 -0.211 0.000 1.074 449 R CA -0.228 55.703 56.100 -0.281 0.000 1.076 449 R CB 0.986 31.129 30.300 -0.263 0.000 0.993 449 R HN 0.404 nan 8.270 nan 0.000 0.459 450 V N 0.099 119.886 119.914 -0.211 0.000 3.102 450 V HA 0.550 4.706 4.120 0.060 0.000 0.312 450 V C -2.658 173.429 176.094 -0.012 0.000 1.135 450 V CA -3.235 59.005 62.300 -0.100 0.000 1.022 450 V CB 1.996 33.758 31.823 -0.102 0.000 1.056 450 V HN 0.547 nan 8.190 nan 0.000 0.436 451 P HA 0.208 nan 4.420 nan 0.000 0.261 451 P C -0.030 177.405 177.300 0.224 0.000 1.183 451 P CA 0.856 64.095 63.100 0.232 0.000 0.761 451 P CB -0.103 31.655 31.700 0.097 0.000 0.785 452 N N 1.202 120.160 118.700 0.430 0.000 2.800 452 N HA -0.161 4.615 4.740 0.060 0.000 0.250 452 N C 0.584 176.223 175.510 0.215 0.000 1.078 452 N CA 1.750 54.959 53.050 0.264 0.000 0.804 452 N CB -1.476 37.126 38.487 0.192 0.000 1.135 452 N HN 0.701 nan 8.380 nan 0.000 0.565 453 G N -1.186 107.653 108.800 0.066 0.000 2.498 453 G HA2 0.517 4.513 3.960 0.060 0.000 0.181 453 G HA3 0.517 4.513 3.960 0.060 0.000 0.181 453 G C -1.880 172.735 174.900 -0.474 0.000 1.169 453 G CA -0.528 44.550 45.100 -0.038 0.000 0.992 453 G HN 0.105 nan 8.290 nan 0.000 0.490 454 L N 0.290 121.119 121.223 -0.656 0.000 2.434 454 L HA 0.644 5.021 4.340 0.060 0.000 0.260 454 L C -0.568 175.741 176.870 -0.934 0.000 0.983 454 L CA -0.835 53.465 54.840 -0.900 0.000 0.820 454 L CB 2.711 43.989 42.059 -1.301 0.000 1.361 454 L HN 0.627 nan 8.230 nan 0.000 0.410 455 K N 1.991 121.929 120.400 -0.770 0.000 2.244 455 K HA 0.614 4.970 4.320 0.060 0.000 0.260 455 K C -1.622 174.624 176.600 -0.590 0.000 0.951 455 K CA -0.362 55.576 56.287 -0.581 0.000 0.826 455 K CB 1.111 33.451 32.500 -0.267 0.000 1.108 455 K HN 0.330 nan 8.250 nan 0.000 0.433 456 F N 3.010 122.944 119.950 -0.027 0.000 2.436 456 F HA 0.374 4.937 4.527 0.060 0.000 0.340 456 F C 0.448 176.255 175.800 0.012 0.000 1.113 456 F CA -0.866 57.128 58.000 -0.009 0.000 1.022 456 F CB 1.518 40.532 39.000 0.023 0.000 1.128 456 F HN 0.483 nan 8.300 nan 0.000 0.466 457 N N 2.420 121.238 118.700 0.197 0.000 2.655 457 N HA 0.521 5.297 4.740 0.060 0.000 0.277 457 N C -0.792 174.775 175.510 0.095 0.000 1.177 457 N CA 0.024 53.147 53.050 0.120 0.000 0.882 457 N CB 1.583 40.113 38.487 0.071 0.000 1.481 457 N HN 0.949 nan 8.380 nan 0.000 0.547 458 G N 0.368 109.219 108.800 0.086 0.000 2.347 458 G HA2 0.011 4.007 3.960 0.060 0.000 0.477 458 G HA3 0.011 4.007 3.960 0.060 0.000 0.477 458 G C -1.421 173.507 174.900 0.047 0.000 1.349 458 G CA -0.630 44.505 45.100 0.058 0.000 1.000 458 G HN 0.364 nan 8.290 nan 0.000 0.605 459 V N 1.506 121.438 119.914 0.029 0.000 2.509 459 V HA 0.367 4.523 4.120 0.060 0.000 0.297 459 V C 1.903 178.000 176.094 0.005 0.000 1.014 459 V CA 2.216 64.525 62.300 0.015 0.000 1.127 459 V CB 0.446 32.273 31.823 0.007 0.000 0.925 459 V HN 2.730 nan 8.190 nan 0.000 0.480 460 G N 3.977 112.772 108.800 -0.008 0.000 2.153 460 G HA2 -0.181 3.815 3.960 0.060 0.000 0.252 460 G HA3 -0.181 3.815 3.960 0.060 0.000 0.252 460 G C 0.576 175.446 174.900 -0.049 0.000 0.994 460 G CA -0.078 45.003 45.100 -0.030 0.000 0.698 460 G HN 1.481 nan 8.290 nan 0.000 0.521 461 G N -0.162 108.625 108.800 -0.022 0.000 2.248 461 G HA2 0.651 4.647 3.960 0.060 0.000 0.260 461 G HA3 0.651 4.647 3.960 0.060 0.000 0.260 461 G C 0.735 175.407 174.900 -0.381 0.000 1.214 461 G CA 1.212 46.301 45.100 -0.018 0.000 0.979 461 G HN 1.754 nan 8.290 nan 0.000 0.454 462 G N 0.093 108.454 108.800 -0.731 0.000 2.343 462 G HA2 0.663 4.659 3.960 0.060 0.000 0.289 462 G HA3 0.663 4.659 3.960 0.060 0.000 0.289 462 G C -1.125 173.450 174.900 -0.541 0.000 1.295 462 G CA 0.022 44.317 45.100 -1.341 0.000 0.869 462 G HN 1.701 nan 8.290 nan 0.000 0.522 463 A N -1.127 121.564 122.820 -0.214 0.000 2.435 463 A HA 0.844 5.200 4.320 0.060 0.000 0.304 463 A C -0.957 176.750 177.584 0.205 0.000 1.064 463 A CA -0.595 51.527 52.037 0.142 0.000 0.727 463 A CB 2.138 21.412 19.000 0.456 0.000 1.284 463 A HN 1.660 nan 8.150 nan 0.000 0.415 464 V N 1.886 121.929 119.914 0.215 0.000 2.384 464 V HA 0.333 4.490 4.120 0.060 0.000 0.287 464 V C -1.176 175.139 176.094 0.368 0.000 1.020 464 V CA -0.378 62.091 62.300 0.282 0.000 0.850 464 V CB 1.316 33.194 31.823 0.091 0.000 0.987 464 V HN 0.837 nan 8.190 nan 0.000 0.436 465 W N 9.377 130.839 121.300 0.270 0.000 2.282 465 W HA 0.490 5.187 4.660 0.061 0.000 0.322 465 W C -2.494 174.164 176.519 0.231 0.000 1.011 465 W CA -3.178 54.327 57.345 0.266 0.000 1.392 465 W CB 1.246 30.913 29.460 0.344 0.000 1.215 465 W HN 0.348 nan 8.180 nan 0.000 0.394 466 P HA 0.062 nan 4.420 nan 0.000 0.271 466 P C 0.147 177.425 177.300 -0.036 0.000 1.216 466 P CA 0.308 63.477 63.100 0.114 0.000 0.771 466 P CB 2.184 33.913 31.700 0.049 0.000 0.864 467 V N 3.481 123.328 119.914 -0.111 0.000 3.945 467 V HA 0.133 4.289 4.120 0.060 0.000 0.196 467 V C 2.384 178.365 176.094 -0.187 0.000 1.110 467 V CA 1.307 63.474 62.300 -0.222 0.000 1.411 467 V CB -1.343 30.216 31.823 -0.439 0.000 1.707 467 V HN 0.470 nan 8.190 nan 0.000 0.477 468 A N 0.087 122.805 122.820 -0.171 0.000 1.972 468 A HA -0.190 4.166 4.320 0.060 0.000 0.219 468 A C 2.077 179.602 177.584 -0.100 0.000 1.169 468 A CA 1.661 53.617 52.037 -0.134 0.000 0.635 468 A CB -0.634 18.298 19.000 -0.114 0.000 0.810 468 A HN 0.528 nan 8.150 nan 0.000 0.446 469 R N -0.266 120.189 120.500 -0.074 0.000 2.341 469 R HA -0.115 4.261 4.340 0.060 0.000 0.213 469 R C 1.843 178.107 176.300 -0.060 0.000 1.082 469 R CA 0.967 57.033 56.100 -0.056 0.000 1.017 469 R CB -0.260 30.014 30.300 -0.044 0.000 0.860 469 R HN 0.698 nan 8.270 nan 0.000 0.473 470 Q N -0.164 119.581 119.800 -0.091 0.000 2.291 470 Q HA -0.053 4.323 4.340 0.060 0.000 0.206 470 Q C 1.180 177.136 176.000 -0.074 0.000 0.976 470 Q CA 0.819 56.564 55.803 -0.097 0.000 0.875 470 Q CB 0.143 28.782 28.738 -0.165 0.000 0.927 470 Q HN 0.538 nan 8.270 nan 0.000 0.450 471 G N 0.677 109.432 108.800 -0.075 0.000 2.742 471 G HA2 -0.447 3.549 3.960 0.060 0.000 0.255 471 G HA3 -0.447 3.549 3.960 0.060 0.000 0.255 471 G C 0.458 175.319 174.900 -0.065 0.000 1.322 471 G CA 0.344 45.409 45.100 -0.057 0.000 0.967 471 G HN 0.354 nan 8.290 nan 0.000 0.556 472 Q N 0.073 119.846 119.800 -0.045 0.000 2.016 472 Q HA 0.105 4.482 4.340 0.060 0.000 0.200 472 Q C 0.944 176.892 176.000 -0.087 0.000 0.978 472 Q CA 1.900 57.677 55.803 -0.043 0.000 0.833 472 Q CB -0.122 28.614 28.738 -0.003 0.000 0.895 472 Q HN 0.571 nan 8.270 nan 0.000 0.427 473 T N 1.854 116.351 114.554 -0.095 0.000 2.738 473 T HA 0.370 4.756 4.350 0.060 0.000 0.298 473 T C -0.762 173.774 174.700 -0.272 0.000 0.962 473 T CA -0.370 61.595 62.100 -0.224 0.000 0.972 473 T CB 0.790 69.581 68.868 -0.130 0.000 0.928 473 T HN 0.157 nan 8.240 nan 0.000 0.474 474 R N 3.004 123.295 120.500 -0.349 0.000 2.755 474 R HA 0.253 4.629 4.340 0.060 0.000 0.268 474 R C 1.272 177.365 176.300 -0.345 0.000 1.295 474 R CA -0.388 55.533 56.100 -0.298 0.000 1.379 474 R CB 0.523 30.680 30.300 -0.239 0.000 1.170 474 R HN 0.525 nan 8.270 nan 0.000 0.584 475 R N 0.390 120.689 120.500 -0.336 0.000 2.237 475 R HA -0.089 4.287 4.340 0.060 0.000 0.219 475 R C 0.622 176.949 176.300 0.045 0.000 1.080 475 R CA 1.139 57.085 56.100 -0.257 0.000 0.995 475 R CB 0.248 30.415 30.300 -0.222 0.000 0.875 475 R HN 0.575 nan 8.270 nan 0.000 0.462 476 Y N -0.295 119.823 120.300 -0.304 0.000 2.625 476 Y HA 0.028 4.614 4.550 0.060 0.000 0.285 476 Y C 1.795 177.245 175.900 -0.750 0.000 1.168 476 Y CA -0.741 57.007 58.100 -0.588 0.000 1.250 476 Y CB 0.563 38.692 38.460 -0.550 0.000 1.130 476 Y HN 0.032 nan 8.280 nan 0.000 0.526 477 Q N 1.462 121.087 119.800 -0.291 0.000 2.234 477 Q HA -0.223 4.154 4.340 0.060 0.000 0.206 477 Q C 1.710 177.585 176.000 -0.208 0.000 0.980 477 Q CA 2.047 57.702 55.803 -0.246 0.000 0.869 477 Q CB -0.739 27.893 28.738 -0.176 0.000 0.912 477 Q HN 0.666 nan 8.270 nan 0.000 0.436 478 F N -1.257 118.671 119.950 -0.037 0.000 2.236 478 F HA -0.075 4.488 4.527 0.060 0.000 0.302 478 F C 1.856 177.720 175.800 0.107 0.000 1.073 478 F CA 0.936 58.950 58.000 0.024 0.000 1.336 478 F CB -0.984 38.015 39.000 -0.001 0.000 1.040 478 F HN 0.099 nan 8.300 nan 0.000 0.507 479 A N 1.182 123.652 122.820 -0.584 0.000 2.015 479 A HA -0.158 4.198 4.320 0.060 0.000 0.219 479 A C 1.991 179.651 177.584 0.128 0.000 1.163 479 A CA 1.471 53.405 52.037 -0.171 0.000 0.646 479 A CB -0.878 17.802 19.000 -0.534 0.000 0.806 479 A HN 0.540 nan 8.150 nan 0.000 0.448 480 N N -1.682 117.017 118.700 -0.001 0.000 2.381 480 N HA -0.145 4.631 4.740 0.060 0.000 0.182 480 N C 1.344 176.962 175.510 0.180 0.000 1.025 480 N CA 1.443 54.531 53.050 0.064 0.000 0.888 480 N CB -0.283 38.193 38.487 -0.019 0.000 0.965 480 N HN 0.725 nan 8.380 nan 0.000 0.438 481 Y N 1.355 121.703 120.300 0.079 0.000 2.353 481 Y HA 0.133 4.720 4.550 0.061 0.000 0.294 481 Y C 0.530 176.490 175.900 0.100 0.000 1.135 481 Y CA 0.431 58.580 58.100 0.081 0.000 1.176 481 Y CB 0.498 39.006 38.460 0.080 0.000 1.124 481 Y HN -0.072 nan 8.280 nan 0.000 0.537 482 R N -0.495 120.110 120.500 0.176 0.000 2.664 482 R HA 0.471 4.847 4.340 0.060 0.000 0.266 482 R C -1.896 174.609 176.300 0.341 0.000 1.046 482 R CA -0.631 55.497 56.100 0.046 0.000 0.885 482 R CB 1.205 31.425 30.300 -0.133 0.000 1.254 482 R HN 0.146 nan 8.270 nan 0.000 0.465 483 F N -1.834 118.180 119.950 0.105 0.000 2.741 483 F HA 0.694 5.257 4.527 0.060 0.000 0.311 483 F C -1.817 174.012 175.800 0.049 0.000 1.149 483 F CA -0.843 57.245 58.000 0.147 0.000 0.930 483 F CB 1.989 41.112 39.000 0.205 0.000 1.312 483 F HN 0.475 nan 8.300 nan 0.000 0.450 484 T N 2.821 117.535 114.554 0.267 0.000 2.861 484 T HA 0.664 5.050 4.350 0.060 0.000 0.287 484 T C -1.819 173.049 174.700 0.280 0.000 1.003 484 T CA -0.440 61.753 62.100 0.155 0.000 0.977 484 T CB 1.704 70.580 68.868 0.013 0.000 0.996 484 T HN 0.786 nan 8.240 nan 0.000 0.448 485 L N 4.198 125.553 121.223 0.219 0.000 2.362 485 L HA 0.829 5.205 4.340 0.060 0.000 0.275 485 L C -1.290 175.593 176.870 0.022 0.000 0.998 485 L CA -0.528 54.329 54.840 0.028 0.000 0.820 485 L CB 1.596 43.570 42.059 -0.143 0.000 1.270 485 L HN 0.490 nan 8.230 nan 0.000 0.415 486 V N 3.867 123.796 119.914 0.025 0.000 2.735 486 V HA 1.018 5.174 4.120 0.060 0.000 0.310 486 V C -0.313 175.781 176.094 -0.001 0.000 1.061 486 V CA -0.156 62.134 62.300 -0.017 0.000 0.913 486 V CB 1.425 33.291 31.823 0.070 0.000 1.005 486 V HN 1.025 nan 8.190 nan 0.000 0.428 487 A N 2.300 125.086 122.820 -0.057 0.000 2.612 487 A HA 0.840 5.196 4.320 0.060 0.000 0.293 487 A C -0.651 176.973 177.584 0.068 0.000 1.075 487 A CA -0.573 51.491 52.037 0.046 0.000 0.680 487 A CB 1.971 21.007 19.000 0.060 0.000 1.279 487 A HN 0.634 nan 8.150 nan 0.000 0.411 488 T N 1.159 115.816 114.554 0.171 0.000 2.824 488 T HA 0.648 5.034 4.350 0.060 0.000 0.280 488 T C -0.185 174.622 174.700 0.179 0.000 0.995 488 T CA -0.079 62.146 62.100 0.209 0.000 1.009 488 T CB 1.056 70.063 68.868 0.231 0.000 0.955 488 T HN 1.758 nan 8.240 nan 0.000 0.452 489 V N 0.631 120.656 119.914 0.185 0.000 3.007 489 V HA 0.995 5.151 4.120 0.060 0.000 0.311 489 V C -0.429 175.768 176.094 0.172 0.000 1.120 489 V CA -0.998 61.401 62.300 0.164 0.000 0.980 489 V CB 1.971 33.880 31.823 0.144 0.000 1.033 489 V HN 0.971 nan 8.190 nan 0.000 0.429 490 T N 1.408 116.025 114.554 0.105 0.000 2.893 490 T HA 0.748 5.134 4.350 0.060 0.000 0.293 490 T C -0.731 173.942 174.700 -0.046 0.000 1.027 490 T CA -0.680 61.469 62.100 0.081 0.000 0.988 490 T CB 1.674 70.591 68.868 0.083 0.000 1.043 490 T HN 0.770 nan 8.240 nan 0.000 0.461 491 I N 3.291 123.762 120.570 -0.165 0.000 2.325 491 I HA 0.309 4.515 4.170 0.060 0.000 0.291 491 I C 0.200 176.216 176.117 -0.168 0.000 1.019 491 I CA -0.490 60.584 61.300 -0.377 0.000 1.302 491 I CB 1.016 38.470 38.000 -0.909 0.000 1.401 491 I HN 0.772 nan 8.210 nan 0.000 0.485 492 D N 4.253 124.611 120.400 -0.071 0.000 2.323 492 D HA 0.090 4.766 4.640 0.060 0.000 0.218 492 D C 0.250 176.584 176.300 0.056 0.000 0.973 492 D CA 0.880 54.911 54.000 0.053 0.000 0.890 492 D CB 0.855 41.712 40.800 0.095 0.000 1.011 492 D HN 0.592 nan 8.370 nan 0.000 0.499 493 E N 0.166 120.403 120.200 0.061 0.000 2.356 493 E HA 0.380 4.766 4.350 0.060 0.000 0.275 493 E C -0.589 176.111 176.600 0.167 0.000 0.904 493 E CA -0.648 55.817 56.400 0.107 0.000 0.757 493 E CB 2.687 32.460 29.700 0.121 0.000 1.232 493 E HN -0.101 nan 8.360 nan 0.000 0.442 494 L N 3.411 124.742 121.223 0.179 0.000 2.485 494 L HA 0.202 4.578 4.340 0.060 0.000 0.275 494 L C -1.751 175.259 176.870 0.232 0.000 1.207 494 L CA -1.329 53.663 54.840 0.252 0.000 0.855 494 L CB -0.216 41.935 42.059 0.154 0.000 1.114 494 L HN 0.298 nan 8.230 nan 0.000 0.485 495 P HA 0.112 nan 4.420 nan 0.000 0.276 495 P C -0.115 177.232 177.300 0.077 0.000 1.252 495 P CA -0.662 62.522 63.100 0.140 0.000 0.802 495 P CB 1.207 32.919 31.700 0.019 0.000 1.035 496 K N 0.414 120.837 120.400 0.039 0.000 2.057 496 K HA -0.048 4.308 4.320 0.060 0.000 0.206 496 K C 1.416 178.020 176.600 0.007 0.000 1.050 496 K CA 2.010 58.310 56.287 0.022 0.000 0.935 496 K CB -0.507 32.001 32.500 0.013 0.000 0.715 496 K HN 0.680 nan 8.250 nan 0.000 0.439 497 G N -1.198 107.595 108.800 -0.012 0.000 2.581 497 G HA2 0.169 4.165 3.960 0.060 0.000 0.194 497 G HA3 0.169 4.165 3.960 0.060 0.000 0.194 497 G C -0.615 174.257 174.900 -0.047 0.000 1.814 497 G CA -0.244 44.843 45.100 -0.022 0.000 0.745 497 G HN 0.202 nan 8.290 nan 0.000 0.802 498 T N 0.492 114.997 114.554 -0.080 0.000 2.885 498 T HA 0.690 5.076 4.350 0.060 0.000 0.285 498 T C -0.937 173.619 174.700 -0.239 0.000 1.019 498 T CA -0.180 61.832 62.100 -0.145 0.000 1.010 498 T CB 1.757 70.575 68.868 -0.084 0.000 1.022 498 T HN 0.359 nan 8.240 nan 0.000 0.466 499 S N 1.907 117.318 115.700 -0.482 0.000 2.546 499 S HA 0.701 5.207 4.470 0.060 0.000 0.274 499 S C -2.841 171.536 174.600 -0.371 0.000 1.121 499 S CA -1.577 56.358 58.200 -0.441 0.000 0.887 499 S CB 1.487 64.423 63.200 -0.441 0.000 1.094 499 S HN 0.340 nan 8.310 nan 0.000 0.474 500 P HA 0.351 nan 4.420 nan 0.000 0.277 500 P C -0.095 177.406 177.300 0.334 0.000 1.240 500 P CA -0.456 62.717 63.100 0.122 0.000 0.798 500 P CB 0.910 32.631 31.700 0.035 0.000 0.979 501 L N 2.444 123.915 121.223 0.414 0.000 2.678 501 L HA 0.553 4.929 4.340 0.060 0.000 0.211 501 L C -0.621 176.396 176.870 0.245 0.000 1.043 501 L CA 0.836 55.897 54.840 0.369 0.000 0.881 501 L CB 0.029 42.302 42.059 0.357 0.000 1.361 501 L HN 0.250 nan 8.230 nan 0.000 0.484 502 L N -0.223 121.073 121.223 0.123 0.000 2.592 502 L HA 0.760 5.136 4.340 0.060 0.000 0.258 502 L C -0.705 175.861 176.870 -0.506 0.000 0.926 502 L CA 0.598 55.333 54.840 -0.174 0.000 0.885 502 L CB 1.636 43.655 42.059 -0.066 0.000 1.380 502 L HN 0.293 nan 8.230 nan 0.000 0.415 503 G N 2.399 110.547 108.800 -1.086 0.000 2.340 503 G HA2 0.691 4.687 3.960 0.060 0.000 0.299 503 G HA3 0.691 4.687 3.960 0.060 0.000 0.299 503 G C -2.099 172.461 174.900 -0.568 0.000 1.291 503 G CA -0.114 44.506 45.100 -0.799 0.000 0.841 503 G HN 0.989 nan 8.290 nan 0.000 0.500 504 A N -0.475 122.274 122.820 -0.118 0.000 2.311 504 A HA 0.838 5.194 4.320 0.060 0.000 0.306 504 A C 0.448 178.005 177.584 -0.044 0.000 1.189 504 A CA 0.286 52.244 52.037 -0.131 0.000 0.791 504 A CB 0.899 19.841 19.000 -0.097 0.000 1.172 504 A HN 1.919 nan 8.150 nan 0.000 0.481 505 G N 1.064 109.751 108.800 -0.188 0.000 2.476 505 G HA2 0.543 4.539 3.960 0.060 0.000 0.269 505 G HA3 0.543 4.539 3.960 0.060 0.000 0.269 505 G C -0.423 174.400 174.900 -0.128 0.000 1.195 505 G CA -0.513 44.502 45.100 -0.141 0.000 0.843 505 G HN 0.694 nan 8.290 nan 0.000 0.545 506 L N 1.050 122.245 121.223 -0.046 0.000 2.325 506 L HA 0.349 4.726 4.340 0.060 0.000 0.278 506 L C 0.261 177.122 176.870 -0.015 0.000 1.023 506 L CA -1.006 53.811 54.840 -0.039 0.000 0.811 506 L CB 1.780 43.826 42.059 -0.021 0.000 1.249 506 L HN 0.417 nan 8.230 nan 0.000 0.431 507 E N 1.795 121.980 120.200 -0.026 0.000 2.418 507 E HA 0.393 4.780 4.350 0.060 0.000 0.261 507 E C 0.303 176.893 176.600 -0.017 0.000 1.070 507 E CA 0.538 56.928 56.400 -0.018 0.000 0.931 507 E CB 0.985 30.664 29.700 -0.036 0.000 0.954 507 E HN 0.798 nan 8.360 nan 0.000 0.439 508 G N 2.450 111.242 108.800 -0.014 0.000 2.459 508 G HA2 -0.066 3.930 3.960 0.060 0.000 0.685 508 G HA3 -0.066 3.930 3.960 0.060 0.000 0.685 508 G C -2.614 172.279 174.900 -0.011 0.000 1.303 508 G CA -0.794 44.298 45.100 -0.014 0.000 0.907 508 G HN 0.447 nan 8.290 nan 0.000 0.632 509 P HA 0.590 nan 4.420 nan 0.000 0.272 509 P C 1.056 178.349 177.300 -0.012 0.000 1.240 509 P CA 1.402 64.495 63.100 -0.012 0.000 0.791 509 P CB 0.801 32.494 31.700 -0.012 0.000 0.978 510 G N 0.705 109.497 108.800 -0.014 0.000 2.527 510 G HA2 -0.172 3.824 3.960 0.060 0.000 0.227 510 G HA3 -0.172 3.824 3.960 0.060 0.000 0.227 510 G C -0.714 174.174 174.900 -0.019 0.000 1.291 510 G CA 0.328 45.419 45.100 -0.015 0.000 0.904 510 G HN 0.696 nan 8.290 nan 0.000 0.577 511 D N 0.174 120.561 120.400 -0.022 0.000 2.992 511 D HA 0.583 5.259 4.640 0.060 0.000 0.372 511 D C 0.673 176.955 176.300 -0.030 0.000 1.374 511 D CA 0.842 54.822 54.000 -0.033 0.000 0.769 511 D CB -0.028 40.745 40.800 -0.045 0.000 1.215 511 D HN 1.002 nan 8.370 nan 0.000 0.473 512 A N 0.944 123.755 122.820 -0.015 0.000 2.388 512 A HA 0.612 4.968 4.320 0.060 0.000 0.257 512 A C 0.151 177.737 177.584 0.002 0.000 1.095 512 A CA -0.038 51.997 52.037 -0.005 0.000 0.791 512 A CB 0.608 19.608 19.000 -0.001 0.000 1.029 512 A HN 0.178 nan 8.150 nan 0.000 0.489 513 K N 1.186 121.599 120.400 0.021 0.000 2.318 513 K HA 0.430 4.786 4.320 0.060 0.000 0.249 513 K C 0.469 177.104 176.600 0.059 0.000 0.942 513 K CA -0.751 55.570 56.287 0.057 0.000 0.808 513 K CB 1.845 34.408 32.500 0.105 0.000 1.189 513 K HN 0.478 nan 8.250 nan 0.000 0.428 514 L N 2.400 123.665 121.223 0.070 0.000 2.068 514 L HA 0.293 4.669 4.340 0.060 0.000 0.204 514 L C -0.453 176.486 176.870 0.116 0.000 1.076 514 L CA 1.516 56.410 54.840 0.090 0.000 0.753 514 L CB 0.126 42.251 42.059 0.109 0.000 0.910 514 L HN 0.580 nan 8.230 nan 0.000 0.439 515 L N -0.905 120.401 121.223 0.138 0.000 2.592 515 L HA 0.716 5.092 4.340 0.060 0.000 0.258 515 L C -0.675 176.246 176.870 0.085 0.000 0.926 515 L CA 0.542 55.450 54.840 0.112 0.000 0.885 515 L CB 1.489 43.658 42.059 0.183 0.000 1.380 515 L HN 0.180 nan 8.230 nan 0.000 0.415 516 G N 2.654 111.449 108.800 -0.008 0.000 2.488 516 G HA2 0.577 4.573 3.960 0.060 0.000 0.301 516 G HA3 0.577 4.573 3.960 0.060 0.000 0.301 516 G C -2.721 172.146 174.900 -0.055 0.000 1.339 516 G CA -0.503 44.598 45.100 0.002 0.000 0.803 516 G HN 0.856 nan 8.290 nan 0.000 0.482 517 L N 0.235 121.466 121.223 0.013 0.000 2.436 517 L HA 0.855 5.231 4.340 0.060 0.000 0.268 517 L C -0.254 176.718 176.870 0.170 0.000 0.974 517 L CA -0.288 54.565 54.840 0.021 0.000 0.826 517 L CB 1.988 44.002 42.059 -0.076 0.000 1.291 517 L HN 0.640 nan 8.230 nan 0.000 0.406 518 S N 2.457 118.272 115.700 0.192 0.000 2.726 518 S HA 0.853 5.359 4.470 0.060 0.000 0.308 518 S C -1.513 173.306 174.600 0.366 0.000 1.115 518 S CA -0.323 58.004 58.200 0.212 0.000 0.965 518 S CB 1.684 64.922 63.200 0.063 0.000 1.145 518 S HN 0.604 nan 8.310 nan 0.000 0.532 519 Y N -0.519 119.893 120.300 0.187 0.000 2.588 519 Y HA 0.808 5.394 4.550 0.060 0.000 0.343 519 Y C -1.239 174.788 175.900 0.211 0.000 1.065 519 Y CA -1.231 56.988 58.100 0.198 0.000 1.038 519 Y CB 0.928 39.309 38.460 -0.131 0.000 1.297 519 Y HN 0.670 nan 8.280 nan 0.000 0.467 520 D N -0.245 120.374 120.400 0.365 0.000 2.592 520 D HA 0.232 4.908 4.640 0.060 0.000 0.263 520 D C 0.058 176.476 176.300 0.197 0.000 1.132 520 D CA -0.993 53.101 54.000 0.157 0.000 0.996 520 D CB 1.566 42.407 40.800 0.070 0.000 1.442 520 D HN 0.739 nan 8.370 nan 0.000 0.486 521 K N -0.524 119.921 120.400 0.074 0.000 2.362 521 K HA -0.019 4.338 4.320 0.060 0.000 0.200 521 K C 0.310 176.877 176.600 -0.055 0.000 1.046 521 K CA 0.674 56.986 56.287 0.041 0.000 0.952 521 K CB -0.339 32.172 32.500 0.018 0.000 0.753 521 K HN 0.147 nan 8.250 nan 0.000 0.466 522 N N 1.469 120.115 118.700 -0.089 0.000 2.383 522 N HA 0.047 4.824 4.740 0.060 0.000 0.192 522 N C -0.569 174.730 175.510 -0.353 0.000 1.141 522 N CA 0.129 53.079 53.050 -0.168 0.000 0.851 522 N CB 0.179 38.600 38.487 -0.110 0.000 0.976 522 N HN 0.223 nan 8.380 nan 0.000 0.465 523 R N 0.144 120.313 120.500 -0.552 0.000 3.531 523 R HA -0.176 4.200 4.340 0.060 0.000 0.280 523 R C -0.555 175.020 176.300 -1.208 0.000 1.130 523 R CA 0.622 55.868 56.100 -1.422 0.000 0.757 523 R CB -1.878 27.612 30.300 -1.349 0.000 1.218 523 R HN 0.439 nan 8.270 nan 0.000 0.454 524 Q N -0.637 118.894 119.800 -0.449 0.000 2.241 524 Q HA 0.350 4.726 4.340 0.060 0.000 0.262 524 Q C -0.272 175.834 176.000 0.176 0.000 1.014 524 Q CA -0.743 54.953 55.803 -0.178 0.000 0.885 524 Q CB 1.084 29.799 28.738 -0.039 0.000 1.311 524 Q HN 0.150 nan 8.270 nan 0.000 0.461 525 W N 0.709 122.204 121.300 0.324 0.000 2.313 525 W HA 0.378 5.074 4.660 0.060 0.000 0.328 525 W C 0.289 176.888 176.519 0.134 0.000 1.197 525 W CA -0.525 56.965 57.345 0.241 0.000 1.235 525 W CB 0.796 30.335 29.460 0.132 0.000 1.158 525 W HN 0.247 nan 8.180 nan 0.000 0.578 526 R N 3.237 123.969 120.500 0.386 0.000 2.443 526 R HA 0.230 4.606 4.340 0.060 0.000 0.287 526 R C -2.510 173.836 176.300 0.076 0.000 1.425 526 R CA -1.701 54.508 56.100 0.183 0.000 1.300 526 R CB 0.734 31.108 30.300 0.124 0.000 1.129 526 R HN 0.093 nan 8.270 nan 0.000 0.577 527 P HA 0.087 nan 4.420 nan 0.000 0.275 527 P C -0.643 176.373 177.300 -0.474 0.000 1.228 527 P CA -0.056 62.850 63.100 -0.323 0.000 0.786 527 P CB 1.187 32.612 31.700 -0.458 0.000 0.927 528 L N 3.811 124.729 121.223 -0.509 0.000 2.316 528 L HA 0.380 4.756 4.340 0.060 0.000 0.280 528 L C -0.402 176.248 176.870 -0.367 0.000 1.006 528 L CA -0.697 53.961 54.840 -0.303 0.000 0.836 528 L CB 0.830 42.840 42.059 -0.082 0.000 1.221 528 L HN 0.371 nan 8.230 nan 0.000 0.418 529 Y N 2.442 122.757 120.300 0.024 0.000 2.854 529 Y HA 0.494 5.081 4.550 0.060 0.000 0.330 529 Y C 1.239 177.147 175.900 0.013 0.000 1.037 529 Y CA -0.156 57.949 58.100 0.008 0.000 1.263 529 Y CB 1.194 39.646 38.460 -0.012 0.000 1.120 529 Y HN 0.899 nan 8.280 nan 0.000 0.532 530 G N 1.852 110.729 108.800 0.128 0.000 2.583 530 G HA2 -0.372 3.624 3.960 0.060 0.000 0.292 530 G HA3 -0.372 3.624 3.960 0.060 0.000 0.292 530 G C 1.089 176.029 174.900 0.067 0.000 1.203 530 G CA 0.313 45.465 45.100 0.087 0.000 0.987 530 G HN 0.831 nan 8.290 nan 0.000 0.554 531 A N 0.500 123.353 122.820 0.056 0.000 2.218 531 A HA 0.722 5.078 4.320 0.060 0.000 0.209 531 A C 1.668 179.279 177.584 0.046 0.000 1.168 531 A CA 1.604 53.665 52.037 0.040 0.000 0.804 531 A CB -0.629 18.388 19.000 0.028 0.000 0.834 531 A HN 2.423 nan 8.150 nan 0.000 0.482 532 A N 1.816 124.678 122.820 0.070 0.000 2.531 532 A HA 0.463 4.819 4.320 0.060 0.000 0.236 532 A C -1.965 175.661 177.584 0.070 0.000 1.062 532 A CA -0.859 51.224 52.037 0.077 0.000 0.760 532 A CB -0.433 18.638 19.000 0.119 0.000 0.995 532 A HN 0.323 nan 8.150 nan 0.000 0.501 533 P HA 0.186 nan 4.420 nan 0.000 0.264 533 P C -0.359 176.979 177.300 0.063 0.000 1.193 533 P CA 0.351 63.478 63.100 0.046 0.000 0.763 533 P CB 0.544 32.266 31.700 0.036 0.000 0.810 534 A N 3.048 125.897 122.820 0.048 0.000 2.666 534 A HA 0.251 4.607 4.320 0.060 0.000 0.312 534 A C 0.823 178.441 177.584 0.058 0.000 1.471 534 A CA -0.215 51.851 52.037 0.048 0.000 1.134 534 A CB -0.675 18.335 19.000 0.016 0.000 1.129 534 A HN 0.485 nan 8.150 nan 0.000 0.539 535 S N 4.330 120.080 115.700 0.083 0.000 2.488 535 S HA 0.402 4.909 4.470 0.060 0.000 0.278 535 S C -2.105 172.553 174.600 0.097 0.000 1.259 535 S CA -1.274 56.974 58.200 0.081 0.000 1.061 535 S CB 0.119 63.369 63.200 0.083 0.000 0.910 535 S HN 0.560 nan 8.310 nan 0.000 0.491 536 P HA 0.268 nan 4.420 nan 0.000 0.272 536 P C -0.463 176.903 177.300 0.110 0.000 1.223 536 P CA -0.172 62.990 63.100 0.103 0.000 0.784 536 P CB 0.871 32.613 31.700 0.069 0.000 0.923 537 T N -0.358 114.288 114.554 0.154 0.000 2.889 537 T HA 0.576 4.962 4.350 0.060 0.000 0.315 537 T C -0.179 174.637 174.700 0.194 0.000 1.291 537 T CA 0.676 62.867 62.100 0.152 0.000 1.028 537 T CB 0.781 69.746 68.868 0.162 0.000 1.235 537 T HN 0.825 nan 8.240 nan 0.000 0.491 538 G N 2.105 110.991 108.800 0.143 0.000 2.598 538 G HA2 0.116 4.112 3.960 0.060 0.000 0.244 538 G HA3 0.116 4.112 3.960 0.060 0.000 0.244 538 G C -0.188 174.741 174.900 0.048 0.000 1.302 538 G CA 0.205 45.406 45.100 0.168 0.000 0.903 538 G HN 1.680 nan 8.290 nan 0.000 0.575 539 S N -0.364 115.355 115.700 0.030 0.000 2.543 539 S HA 0.697 5.203 4.470 0.060 0.000 0.273 539 S C -0.980 173.537 174.600 -0.140 0.000 1.152 539 S CA 0.390 58.487 58.200 -0.171 0.000 0.910 539 S CB 0.725 63.882 63.200 -0.072 0.000 1.105 539 S HN 1.723 nan 8.310 nan 0.000 0.465 540 W N 2.169 123.245 121.300 -0.374 0.000 3.032 540 W HA 0.740 5.436 4.660 0.060 0.000 0.341 540 W C -1.237 175.222 176.519 -0.100 0.000 1.202 540 W CA -0.856 56.301 57.345 -0.315 0.000 1.132 540 W CB 0.420 29.283 29.460 -0.994 0.000 1.465 540 W HN 0.589 nan 8.180 nan 0.000 0.576 541 E N 1.251 121.756 120.200 0.509 0.000 2.256 541 E HA 0.428 4.814 4.350 0.060 0.000 0.267 541 E C -0.415 176.479 176.600 0.491 0.000 0.892 541 E CA -1.104 55.483 56.400 0.311 0.000 0.775 541 E CB 3.039 32.886 29.700 0.244 0.000 1.207 541 E HN 0.233 nan 8.360 nan 0.000 0.420 542 L N 2.669 124.045 121.223 0.255 0.000 2.483 542 L HA -0.002 4.375 4.340 0.060 0.000 0.276 542 L C 0.323 177.146 176.870 -0.080 0.000 1.213 542 L CA 0.790 55.633 54.840 0.005 0.000 0.843 542 L CB -0.238 41.601 42.059 -0.366 0.000 1.107 542 L HN 0.875 nan 8.230 nan 0.000 0.487 543 H N -1.087 118.079 119.070 0.159 0.000 3.898 543 H HA -0.215 4.377 4.556 0.060 0.000 0.171 543 H C 0.348 175.719 175.328 0.071 0.000 0.920 543 H CA 1.390 57.494 56.048 0.093 0.000 1.238 543 H CB -0.856 28.948 29.762 0.071 0.000 0.997 543 H HN 0.486 nan 8.280 nan 0.000 0.380 544 K N 2.329 122.824 120.400 0.159 0.000 2.205 544 K HA 0.278 4.634 4.320 0.060 0.000 0.279 544 K C -0.344 176.180 176.600 -0.127 0.000 1.027 544 K CA -0.488 55.794 56.287 -0.009 0.000 0.932 544 K CB 0.707 33.161 32.500 -0.076 0.000 1.032 544 K HN 0.109 nan 8.250 nan 0.000 0.466 545 K N 3.214 123.519 120.400 -0.158 0.000 2.322 545 K HA 0.127 4.483 4.320 0.060 0.000 0.283 545 K C -1.026 175.418 176.600 -0.260 0.000 1.042 545 K CA -0.038 56.199 56.287 -0.083 0.000 0.958 545 K CB 0.547 33.045 32.500 -0.003 0.000 0.984 545 K HN 0.405 nan 8.250 nan 0.000 0.473 546 Y N 0.086 120.512 120.300 0.209 0.000 2.562 546 Y HA 0.211 4.797 4.550 0.060 0.000 0.343 546 Y C -0.134 175.913 175.900 0.245 0.000 1.025 546 Y CA -1.002 57.251 58.100 0.254 0.000 1.082 546 Y CB 1.522 40.150 38.460 0.280 0.000 1.264 546 Y HN 0.549 nan 8.280 nan 0.000 0.478 547 H N 0.817 120.088 119.070 0.336 0.000 2.488 547 H HA 0.692 5.284 4.556 0.060 0.000 0.322 547 H C -1.549 173.852 175.328 0.122 0.000 1.078 547 H CA -0.623 55.569 56.048 0.241 0.000 1.260 547 H CB 0.901 30.885 29.762 0.370 0.000 1.425 547 H HN 0.403 nan 8.280 nan 0.000 0.471 548 V N 6.362 126.109 119.914 -0.278 0.000 2.540 548 V HA 0.404 4.560 4.120 0.060 0.000 0.302 548 V C -0.743 175.159 176.094 -0.320 0.000 1.035 548 V CA -0.793 61.351 62.300 -0.261 0.000 0.873 548 V CB 1.743 33.446 31.823 -0.200 0.000 0.992 548 V HN 0.608 nan 8.190 nan 0.000 0.428 549 V N 6.060 125.873 119.914 -0.169 0.000 2.577 549 V HA 0.510 4.666 4.120 0.060 0.000 0.303 549 V C -0.498 175.636 176.094 0.067 0.000 1.042 549 V CA -0.512 61.742 62.300 -0.077 0.000 0.872 549 V CB 1.907 33.663 31.823 -0.111 0.000 0.998 549 V HN 0.653 nan 8.190 nan 0.000 0.423 550 L N 4.806 126.057 121.223 0.047 0.000 2.296 550 L HA 0.754 5.130 4.340 0.060 0.000 0.286 550 L C 0.262 177.130 176.870 -0.003 0.000 1.023 550 L CA -0.301 54.582 54.840 0.071 0.000 0.812 550 L CB 1.934 44.080 42.059 0.144 0.000 1.223 550 L HN 0.795 nan 8.230 nan 0.000 0.421 551 T N 1.009 115.526 114.554 -0.061 0.000 2.863 551 T HA 0.703 5.090 4.350 0.060 0.000 0.285 551 T C -0.516 173.950 174.700 -0.389 0.000 1.009 551 T CA -0.741 61.219 62.100 -0.233 0.000 0.989 551 T CB 2.424 71.245 68.868 -0.077 0.000 1.004 551 T HN 0.463 nan 8.240 nan 0.000 0.455 552 M N 2.641 121.849 119.600 -0.653 0.000 2.224 552 M HA 0.694 5.210 4.480 0.060 0.000 0.281 552 M C -1.828 174.240 176.300 -0.385 0.000 1.025 552 M CA -0.372 54.610 55.300 -0.530 0.000 0.954 552 M CB 1.231 33.404 32.600 -0.712 0.000 1.639 552 M HN 1.213 nan 8.290 nan 0.000 0.461 553 A N 3.495 126.159 122.820 -0.259 0.000 2.612 553 A HA 0.678 5.034 4.320 0.060 0.000 0.293 553 A C -0.608 176.848 177.584 -0.214 0.000 1.075 553 A CA -0.404 51.475 52.037 -0.264 0.000 0.680 553 A CB 0.894 19.747 19.000 -0.245 0.000 1.279 553 A HN 0.834 nan 8.150 nan 0.000 0.411 554 D N 0.442 120.689 120.400 -0.255 0.000 2.737 554 D HA -0.198 4.478 4.640 0.060 0.000 0.233 554 D C 0.575 176.813 176.300 -0.104 0.000 1.155 554 D CA 1.598 55.502 54.000 -0.160 0.000 0.667 554 D CB -0.852 39.879 40.800 -0.115 0.000 1.060 554 D HN 0.818 nan 8.370 nan 0.000 0.427 555 R N -2.423 118.015 120.500 -0.103 0.000 4.000 555 R HA -0.262 4.115 4.340 0.060 0.000 0.362 555 R C 0.048 176.314 176.300 -0.056 0.000 1.183 555 R CA 1.342 57.408 56.100 -0.057 0.000 1.011 555 R CB -1.585 28.699 30.300 -0.026 0.000 1.501 555 R HN 0.487 nan 8.270 nan 0.000 0.553 556 Q N -0.194 119.557 119.800 -0.083 0.000 2.274 556 Q HA 0.612 4.988 4.340 0.060 0.000 0.260 556 Q C 0.291 176.241 176.000 -0.084 0.000 0.974 556 Q CA -0.225 55.532 55.803 -0.078 0.000 0.876 556 Q CB 2.298 30.984 28.738 -0.087 0.000 1.297 556 Q HN 0.245 nan 8.270 nan 0.000 0.446 557 G N 0.673 109.446 108.800 -0.046 0.000 2.513 557 G HA2 0.591 4.587 3.960 0.060 0.000 0.317 557 G HA3 0.591 4.587 3.960 0.060 0.000 0.317 557 G C -0.974 173.941 174.900 0.024 0.000 1.277 557 G CA -0.332 44.766 45.100 -0.003 0.000 0.955 557 G HN 0.425 nan 8.290 nan 0.000 0.484 558 S N -0.676 115.032 115.700 0.014 0.000 2.570 558 S HA 0.724 5.230 4.470 0.060 0.000 0.286 558 S C -0.739 173.849 174.600 -0.020 0.000 1.099 558 S CA -0.528 57.647 58.200 -0.042 0.000 0.913 558 S CB 2.180 65.271 63.200 -0.181 0.000 1.085 558 S HN 0.564 nan 8.310 nan 0.000 0.480 559 V N 2.968 122.815 119.914 -0.111 0.000 2.483 559 V HA 0.473 4.629 4.120 0.060 0.000 0.297 559 V C -1.722 174.181 176.094 -0.318 0.000 1.027 559 V CA -0.624 61.600 62.300 -0.126 0.000 0.855 559 V CB 1.019 32.761 31.823 -0.134 0.000 0.995 559 V HN 0.851 nan 8.190 nan 0.000 0.424 560 Y N 3.062 123.286 120.300 -0.128 0.000 2.377 560 Y HA 0.715 5.301 4.550 0.060 0.000 0.339 560 Y C 0.020 175.788 175.900 -0.220 0.000 1.011 560 Y CA -0.954 57.059 58.100 -0.144 0.000 1.093 560 Y CB 2.121 40.514 38.460 -0.113 0.000 1.201 560 Y HN 0.357 nan 8.280 nan 0.000 0.455 561 V N 3.080 122.933 119.914 -0.100 0.000 2.540 561 V HA 0.237 4.393 4.120 0.060 0.000 0.302 561 V C -0.666 175.422 176.094 -0.010 0.000 1.035 561 V CA -1.174 61.035 62.300 -0.151 0.000 0.873 561 V CB 1.548 33.120 31.823 -0.418 0.000 0.992 561 V HN 0.869 nan 8.190 nan 0.000 0.428 562 D N 4.134 124.577 120.400 0.072 0.000 2.701 562 D HA -0.193 4.483 4.640 0.060 0.000 0.235 562 D C 1.304 177.104 176.300 -0.833 0.000 1.155 562 D CA 1.767 55.633 54.000 -0.222 0.000 0.649 562 D CB -1.085 39.759 40.800 0.073 0.000 1.050 562 D HN 1.444 nan 8.370 nan 0.000 0.425 563 G N -1.112 107.429 108.800 -0.431 0.000 2.162 563 G HA2 -0.326 3.670 3.960 0.060 0.000 0.260 563 G HA3 -0.326 3.670 3.960 0.060 0.000 0.260 563 G C 0.045 174.895 174.900 -0.083 0.000 0.976 563 G CA 0.384 45.275 45.100 -0.348 0.000 0.655 563 G HN 0.413 nan 8.290 nan 0.000 0.533 564 Q N 0.155 119.966 119.800 0.018 0.000 2.353 564 Q HA 0.470 4.846 4.340 0.060 0.000 0.268 564 Q C -2.626 173.403 176.000 0.047 0.000 1.045 564 Q CA -1.958 53.894 55.803 0.081 0.000 0.811 564 Q CB 2.939 31.674 28.738 -0.004 0.000 1.305 564 Q HN 0.292 nan 8.270 nan 0.000 0.447 565 P HA 0.171 nan 4.420 nan 0.000 0.275 565 P C -0.278 176.900 177.300 -0.203 0.000 1.227 565 P CA -0.177 62.658 63.100 -0.441 0.000 0.781 565 P CB 0.951 32.362 31.700 -0.483 0.000 0.906 566 L N 1.951 123.065 121.223 -0.183 0.000 2.436 566 L HA 0.337 4.713 4.340 0.060 0.000 0.265 566 L C 1.221 178.093 176.870 0.005 0.000 1.168 566 L CA -0.901 53.917 54.840 -0.037 0.000 0.815 566 L CB 0.365 42.422 42.059 -0.003 0.000 1.109 566 L HN 0.432 nan 8.230 nan 0.000 0.462 567 A N 1.765 124.608 122.820 0.039 0.000 2.584 567 A HA 0.331 4.687 4.320 0.060 0.000 0.239 567 A C 1.195 178.796 177.584 0.028 0.000 1.043 567 A CA 0.854 52.902 52.037 0.019 0.000 0.756 567 A CB -0.419 18.610 19.000 0.047 0.000 0.963 567 A HN 1.158 nan 8.150 nan 0.000 0.511 568 G N 1.639 110.345 108.800 -0.156 0.000 2.195 568 G HA2 -0.182 3.814 3.960 0.060 0.000 0.224 568 G HA3 -0.182 3.814 3.960 0.060 0.000 0.224 568 G C 0.552 174.845 174.900 -1.012 0.000 0.990 568 G CA 0.320 45.157 45.100 -0.438 0.000 0.639 568 G HN 1.212 nan 8.290 nan 0.000 0.514 569 S N -0.117 115.210 115.700 -0.621 0.000 2.593 569 S HA 0.491 4.997 4.470 0.060 0.000 0.269 569 S C 1.554 175.925 174.600 -0.382 0.000 1.334 569 S CA 1.309 59.195 58.200 -0.523 0.000 1.015 569 S CB 1.183 64.206 63.200 -0.296 0.000 0.912 569 S HN 2.105 nan 8.310 nan 0.000 0.541 570 G N 1.447 110.079 108.800 -0.281 0.000 2.157 570 G HA2 -0.193 3.803 3.960 0.060 0.000 0.248 570 G HA3 -0.193 3.803 3.960 0.060 0.000 0.248 570 G C -0.118 174.680 174.900 -0.171 0.000 0.979 570 G CA -0.343 44.647 45.100 -0.184 0.000 0.650 570 G HN 0.574 nan 8.290 nan 0.000 0.529 571 N N -0.074 118.495 118.700 -0.217 0.000 2.518 571 N HA 0.540 5.316 4.740 0.060 0.000 0.284 571 N C -0.006 175.442 175.510 -0.103 0.000 1.230 571 N CA -0.126 52.828 53.050 -0.160 0.000 0.941 571 N CB 0.645 39.018 38.487 -0.190 0.000 1.219 571 N HN 0.045 nan 8.380 nan 0.000 0.560 572 T N 0.679 115.192 114.554 -0.068 0.000 2.834 572 T HA 0.166 4.552 4.350 0.060 0.000 0.298 572 T C 1.568 176.263 174.700 -0.008 0.000 0.966 572 T CA -0.379 61.699 62.100 -0.037 0.000 1.141 572 T CB 0.346 69.197 68.868 -0.028 0.000 0.905 572 T HN 0.400 nan 8.240 nan 0.000 0.535 573 V N 1.857 121.778 119.914 0.010 0.000 3.621 573 V HA 0.418 4.574 4.120 0.060 0.000 0.263 573 V C 0.596 176.713 176.094 0.038 0.000 1.272 573 V CA -0.136 62.193 62.300 0.047 0.000 1.080 573 V CB 0.120 31.991 31.823 0.080 0.000 0.816 573 V HN 0.572 nan 8.190 nan 0.000 0.451 574 V N 1.169 121.096 119.914 0.021 0.000 2.588 574 V HA 0.832 4.988 4.120 0.060 0.000 0.304 574 V C -0.830 175.271 176.094 0.012 0.000 1.042 574 V CA -0.645 61.666 62.300 0.020 0.000 0.877 574 V CB 2.098 33.935 31.823 0.023 0.000 0.996 574 V HN 0.471 nan 8.190 nan 0.000 0.425 575 R N 3.627 124.134 120.500 0.011 0.000 2.589 575 R HA 0.944 5.320 4.340 0.060 0.000 0.293 575 R C 0.209 176.515 176.300 0.008 0.000 0.963 575 R CA 0.670 56.775 56.100 0.008 0.000 0.905 575 R CB 1.604 31.908 30.300 0.007 0.000 1.144 575 R HN 1.771 nan 8.270 nan 0.000 0.459 576 G N 0.579 109.384 108.800 0.008 0.000 2.525 576 G HA2 0.159 4.155 3.960 0.060 0.000 0.685 576 G HA3 0.159 4.155 3.960 0.060 0.000 0.685 576 G C -0.736 174.173 174.900 0.015 0.000 1.290 576 G CA -0.371 44.735 45.100 0.009 0.000 0.915 576 G HN 0.707 nan 8.290 nan 0.000 0.548 577 A N -0.359 122.471 122.820 0.016 0.000 2.637 577 A HA 0.684 5.040 4.320 0.060 0.000 0.293 577 A C 0.709 178.305 177.584 0.019 0.000 1.216 577 A CA 1.159 53.210 52.037 0.023 0.000 0.956 577 A CB 0.170 19.185 19.000 0.024 0.000 1.174 577 A HN 1.299 nan 8.150 nan 0.000 0.525 578 T N 1.300 115.861 114.554 0.011 0.000 2.758 578 T HA 0.441 4.827 4.350 0.060 0.000 0.285 578 T C 0.147 174.847 174.700 -0.001 0.000 0.981 578 T CA -0.257 61.842 62.100 -0.002 0.000 0.965 578 T CB 0.926 69.789 68.868 -0.009 0.000 0.927 578 T HN 0.319 nan 8.240 nan 0.000 0.448 579 L N 5.018 126.235 121.223 -0.010 0.000 2.514 579 L HA 0.148 4.524 4.340 0.060 0.000 0.280 579 L C -1.576 175.282 176.870 -0.020 0.000 1.223 579 L CA -1.463 53.376 54.840 -0.001 0.000 0.864 579 L CB 0.198 42.247 42.059 -0.018 0.000 1.118 579 L HN 0.393 nan 8.230 nan 0.000 0.494 580 P HA -0.014 nan 4.420 nan 0.000 0.270 580 P C -1.017 176.251 177.300 -0.053 0.000 1.221 580 P CA -0.038 63.051 63.100 -0.018 0.000 0.788 580 P CB 0.420 32.124 31.700 0.006 0.000 0.904 581 D N 0.877 121.237 120.400 -0.067 0.000 2.378 581 D HA 0.279 4.955 4.640 0.060 0.000 0.265 581 D C -0.527 175.706 176.300 -0.113 0.000 1.229 581 D CA -0.345 53.597 54.000 -0.097 0.000 0.914 581 D CB -0.455 40.293 40.800 -0.086 0.000 1.140 581 D HN 0.133 nan 8.370 nan 0.000 0.516 582 I N 2.171 122.642 120.570 -0.164 0.000 2.598 582 I HA -0.010 4.196 4.170 0.060 0.000 0.284 582 I C 1.868 177.852 176.117 -0.222 0.000 1.140 582 I CA 0.087 61.246 61.300 -0.234 0.000 1.420 582 I CB 1.180 38.938 38.000 -0.403 0.000 1.387 582 I HN 0.344 nan 8.210 nan 0.000 0.553 583 S N 5.517 121.136 115.700 -0.135 0.000 2.362 583 S HA -0.041 4.466 4.470 0.060 0.000 0.221 583 S C 0.436 175.054 174.600 0.031 0.000 1.032 583 S CA 0.604 58.804 58.200 -0.000 0.000 0.973 583 S CB -0.122 63.182 63.200 0.172 0.000 0.849 583 S HN 0.812 nan 8.310 nan 0.000 0.465 584 H N -1.535 117.389 119.070 -0.244 0.000 2.987 584 H HA 0.439 5.031 4.556 0.060 0.000 0.316 584 H C -1.879 173.247 175.328 -0.336 0.000 1.380 584 H CA -1.527 54.381 56.048 -0.234 0.000 1.160 584 H CB -0.289 29.468 29.762 -0.009 0.000 1.865 584 H HN 0.185 nan 8.280 nan 0.000 0.521 585 F N 1.806 121.752 119.950 -0.006 0.000 2.396 585 F HA 0.327 4.890 4.527 0.060 0.000 0.343 585 F C 0.166 176.049 175.800 0.139 0.000 1.104 585 F CA -0.778 57.169 58.000 -0.088 0.000 1.161 585 F CB 0.770 39.759 39.000 -0.018 0.000 1.146 585 F HN 0.443 nan 8.300 nan 0.000 0.522 586 Y N 0.796 121.210 120.300 0.190 0.000 2.409 586 Y HA 0.830 5.416 4.550 0.060 0.000 0.339 586 Y C -1.105 174.909 175.900 0.191 0.000 1.033 586 Y CA -1.829 56.409 58.100 0.229 0.000 1.094 586 Y CB 0.891 39.452 38.460 0.168 0.000 1.210 586 Y HN 0.408 nan 8.280 nan 0.000 0.456 587 I N 4.050 124.785 120.570 0.275 0.000 2.468 587 I HA 0.641 4.847 4.170 0.060 0.000 0.285 587 I C 0.563 176.745 176.117 0.108 0.000 1.039 587 I CA -0.289 61.143 61.300 0.221 0.000 1.074 587 I CB 1.468 39.661 38.000 0.322 0.000 1.228 587 I HN 1.153 nan 8.210 nan 0.000 0.436 588 G N 4.583 113.489 108.800 0.176 0.000 2.512 588 G HA2 -0.136 3.860 3.960 0.060 0.000 0.254 588 G HA3 -0.136 3.860 3.960 0.060 0.000 0.254 588 G C 0.291 175.249 174.900 0.097 0.000 1.199 588 G CA -0.118 45.019 45.100 0.062 0.000 0.941 588 G HN 1.094 nan 8.290 nan 0.000 0.569 589 G N 1.228 110.005 108.800 -0.040 0.000 4.928 589 G HA2 0.718 4.714 3.960 0.060 0.000 0.321 589 G HA3 0.718 4.714 3.960 0.060 0.000 0.321 589 G C -1.987 172.872 174.900 -0.069 0.000 1.455 589 G CA 0.032 45.121 45.100 -0.018 0.000 1.081 589 G HN 0.663 nan 8.290 nan 0.000 0.569 590 P HA 0.401 nan 4.420 nan 0.000 0.271 590 P C -0.611 176.660 177.300 -0.049 0.000 1.218 590 P CA -0.025 63.039 63.100 -0.060 0.000 0.780 590 P CB 1.450 33.144 31.700 -0.010 0.000 0.901 591 R N -0.455 120.012 120.500 -0.055 0.000 2.739 591 R HA 0.444 4.820 4.340 0.060 0.000 0.266 591 R C -0.083 176.186 176.300 -0.051 0.000 1.044 591 R CA -0.756 55.309 56.100 -0.059 0.000 0.885 591 R CB -0.602 29.665 30.300 -0.056 0.000 1.260 591 R HN 0.323 nan 8.270 nan 0.000 0.477 592 S N -1.029 114.639 115.700 -0.054 0.000 2.603 592 S HA 0.330 4.836 4.470 0.060 0.000 0.232 592 S C -0.031 174.548 174.600 -0.035 0.000 1.016 592 S CA 0.129 58.303 58.200 -0.042 0.000 0.976 592 S CB -0.262 62.909 63.200 -0.048 0.000 0.921 592 S HN 0.799 nan 8.310 nan 0.000 0.516 593 K N -1.235 119.143 120.400 -0.036 0.000 2.672 593 K HA 0.601 4.957 4.320 0.060 0.000 0.295 593 K C 0.293 176.874 176.600 -0.031 0.000 1.042 593 K CA -0.560 55.708 56.287 -0.030 0.000 0.869 593 K CB 0.298 32.779 32.500 -0.031 0.000 1.541 593 K HN 0.694 nan 8.250 nan 0.000 0.396 594 G N 0.302 109.086 108.800 -0.027 0.000 2.562 594 G HA2 0.034 4.030 3.960 0.060 0.000 0.250 594 G HA3 0.034 4.030 3.960 0.060 0.000 0.250 594 G C 0.002 174.886 174.900 -0.027 0.000 1.269 594 G CA -0.009 45.074 45.100 -0.027 0.000 0.919 594 G HN 1.369 nan 8.290 nan 0.000 0.574 595 A N 1.425 124.227 122.820 -0.030 0.000 2.531 595 A HA 0.529 4.885 4.320 0.060 0.000 0.236 595 A C -0.962 176.606 177.584 -0.027 0.000 1.062 595 A CA 0.431 52.452 52.037 -0.028 0.000 0.760 595 A CB 0.059 19.040 19.000 -0.033 0.000 0.995 595 A HN 0.846 nan 8.150 nan 0.000 0.501 596 P HA 0.109 nan 4.420 nan 0.000 0.220 596 P C -0.297 176.996 177.300 -0.012 0.000 1.806 596 P CA -0.099 62.992 63.100 -0.014 0.000 0.976 596 P CB -0.710 30.986 31.700 -0.007 0.000 1.952 597 T N 1.427 115.969 114.554 -0.021 0.000 2.946 597 T HA 0.048 4.434 4.350 0.060 0.000 0.311 597 T C 0.236 174.937 174.700 0.001 0.000 1.063 597 T CA 0.788 62.877 62.100 -0.019 0.000 1.139 597 T CB 0.169 69.014 68.868 -0.039 0.000 0.994 597 T HN 0.236 nan 8.240 nan 0.000 0.547 598 D N 1.725 122.139 120.400 0.022 0.000 2.381 598 D HA 0.155 4.831 4.640 0.060 0.000 0.245 598 D C -0.871 175.486 176.300 0.095 0.000 1.297 598 D CA -0.445 53.587 54.000 0.053 0.000 0.931 598 D CB 0.599 41.429 40.800 0.050 0.000 1.334 598 D HN 0.294 nan 8.370 nan 0.000 0.535 599 S N 3.061 118.836 115.700 0.124 0.000 2.416 599 S HA 0.305 4.812 4.470 0.060 0.000 0.287 599 S C 0.426 175.181 174.600 0.258 0.000 1.139 599 S CA -0.659 57.681 58.200 0.233 0.000 1.058 599 S CB 0.771 64.132 63.200 0.268 0.000 0.967 599 S HN 0.194 nan 8.310 nan 0.000 0.495 600 R N 3.253 123.903 120.500 0.250 0.000 2.870 600 R HA 0.250 4.626 4.340 0.060 0.000 0.254 600 R C -0.093 176.283 176.300 0.128 0.000 1.392 600 R CA -0.106 56.104 56.100 0.183 0.000 1.322 600 R CB -0.715 29.672 30.300 0.146 0.000 1.205 600 R HN 0.524 nan 8.270 nan 0.000 0.597 601 V N -1.832 118.185 119.914 0.172 0.000 3.102 601 V HA 0.703 4.859 4.120 0.060 0.000 0.312 601 V C -0.171 175.984 176.094 0.102 0.000 1.135 601 V CA -0.774 61.585 62.300 0.098 0.000 1.022 601 V CB 2.597 34.481 31.823 0.101 0.000 1.056 601 V HN 0.291 nan 8.190 nan 0.000 0.436 602 T N 1.777 116.348 114.554 0.028 0.000 2.812 602 T HA 0.739 5.125 4.350 0.060 0.000 0.282 602 T C -0.773 173.945 174.700 0.030 0.000 0.990 602 T CA -0.380 61.678 62.100 -0.071 0.000 0.960 602 T CB 1.488 70.317 68.868 -0.064 0.000 0.948 602 T HN 0.808 nan 8.240 nan 0.000 0.438 603 V N 3.597 123.531 119.914 0.034 0.000 2.656 603 V HA 0.806 4.962 4.120 0.060 0.000 0.307 603 V C 0.106 176.364 176.094 0.272 0.000 1.051 603 V CA -0.863 61.572 62.300 0.225 0.000 0.893 603 V CB 2.086 34.165 31.823 0.427 0.000 0.999 603 V HN 1.100 nan 8.190 nan 0.000 0.426 604 T N 0.100 114.816 114.554 0.268 0.000 2.906 604 T HA 0.554 4.940 4.350 0.060 0.000 0.295 604 T C -0.274 174.590 174.700 0.273 0.000 1.061 604 T CA -0.808 61.468 62.100 0.294 0.000 1.000 604 T CB 1.264 70.248 68.868 0.193 0.000 1.103 604 T HN 0.733 nan 8.240 nan 0.000 0.486 605 N N -0.148 118.712 118.700 0.267 0.000 2.641 605 N HA -0.097 4.679 4.740 0.060 0.000 0.267 605 N C -0.715 174.977 175.510 0.303 0.000 1.087 605 N CA 0.045 53.306 53.050 0.350 0.000 0.731 605 N CB -0.900 37.832 38.487 0.408 0.000 0.886 605 N HN 0.588 nan 8.380 nan 0.000 0.547 606 V N 1.433 121.408 119.914 0.102 0.000 2.406 606 V HA 0.423 4.579 4.120 0.060 0.000 0.272 606 V C 0.657 176.869 176.094 0.197 0.000 1.043 606 V CA -0.519 61.789 62.300 0.013 0.000 0.915 606 V CB 1.491 33.117 31.823 -0.329 0.000 0.988 606 V HN 0.123 nan 8.190 nan 0.000 0.466 607 V N 6.031 126.062 119.914 0.195 0.000 2.604 607 V HA 0.594 4.750 4.120 0.060 0.000 0.305 607 V C -0.537 175.583 176.094 0.044 0.000 1.043 607 V CA -0.761 61.613 62.300 0.124 0.000 0.888 607 V CB 1.868 33.671 31.823 -0.033 0.000 0.995 607 V HN 0.657 nan 8.190 nan 0.000 0.429 608 L N 4.739 125.887 121.223 -0.124 0.000 2.356 608 L HA 0.723 5.099 4.340 0.060 0.000 0.277 608 L C -1.489 175.103 176.870 -0.464 0.000 0.996 608 L CA -0.175 54.491 54.840 -0.290 0.000 0.822 608 L CB 1.507 43.195 42.059 -0.619 0.000 1.256 608 L HN 0.582 nan 8.230 nan 0.000 0.413 609 Y N 2.513 122.715 120.300 -0.164 0.000 2.485 609 Y HA 0.379 4.965 4.550 0.060 0.000 0.345 609 Y C 0.624 176.400 175.900 -0.207 0.000 0.998 609 Y CA -0.736 57.239 58.100 -0.210 0.000 1.059 609 Y CB 1.510 39.878 38.460 -0.154 0.000 1.234 609 Y HN 0.704 nan 8.280 nan 0.000 0.461 610 N N 1.886 120.388 118.700 -0.329 0.000 2.389 610 N HA 0.126 4.902 4.740 0.060 0.000 0.237 610 N C -0.637 174.799 175.510 -0.123 0.000 1.148 610 N CA -0.375 52.329 53.050 -0.576 0.000 0.854 610 N CB -0.067 37.663 38.487 -1.262 0.000 1.115 610 N HN 0.776 nan 8.380 nan 0.000 0.492 611 R N -2.248 118.246 120.500 -0.009 0.000 2.728 611 R HA 0.391 4.767 4.340 0.060 0.000 0.274 611 R C -1.306 174.952 176.300 -0.070 0.000 1.030 611 R CA -1.084 54.996 56.100 -0.035 0.000 0.876 611 R CB 0.983 31.247 30.300 -0.060 0.000 1.259 611 R HN 0.026 nan 8.270 nan 0.000 0.468 612 R N 2.061 122.489 120.500 -0.120 0.000 2.242 612 R HA 0.280 4.656 4.340 0.060 0.000 0.334 612 R C -0.344 175.848 176.300 -0.181 0.000 1.071 612 R CA -0.413 55.593 56.100 -0.157 0.000 0.922 612 R CB 0.371 30.579 30.300 -0.154 0.000 1.023 612 R HN 0.554 nan 8.270 nan 0.000 0.458 613 L N 4.146 125.221 121.223 -0.247 0.000 2.506 613 L HA -0.037 4.339 4.340 0.060 0.000 0.281 613 L C 0.696 177.429 176.870 -0.229 0.000 1.228 613 L CA -0.035 54.623 54.840 -0.304 0.000 0.850 613 L CB 0.031 41.843 42.059 -0.412 0.000 1.110 613 L HN 0.808 nan 8.230 nan 0.000 0.496 614 N N -0.018 118.562 118.700 -0.199 0.000 2.413 614 N HA 0.079 4.855 4.740 0.060 0.000 0.266 614 N C 0.766 176.176 175.510 -0.167 0.000 1.238 614 N CA -0.142 52.816 53.050 -0.153 0.000 0.972 614 N CB 0.565 38.983 38.487 -0.116 0.000 1.210 614 N HN 0.561 nan 8.380 nan 0.000 0.547 615 S N -1.203 114.421 115.700 -0.127 0.000 2.382 615 S HA -0.211 4.295 4.470 0.060 0.000 0.228 615 S C 1.879 176.412 174.600 -0.111 0.000 1.027 615 S CA 1.200 59.325 58.200 -0.126 0.000 0.991 615 S CB -0.993 62.165 63.200 -0.070 0.000 0.823 615 S HN 0.650 nan 8.310 nan 0.000 0.469 616 S N 1.669 117.314 115.700 -0.091 0.000 2.368 616 S HA -0.147 4.359 4.470 0.060 0.000 0.225 616 S C 1.915 176.462 174.600 -0.088 0.000 1.030 616 S CA 1.429 59.585 58.200 -0.073 0.000 0.999 616 S CB -0.578 62.585 63.200 -0.063 0.000 0.844 616 S HN 0.714 nan 8.310 nan 0.000 0.459 617 E N 0.394 120.520 120.200 -0.125 0.000 2.072 617 E HA -0.068 4.318 4.350 0.060 0.000 0.191 617 E C 2.067 178.580 176.600 -0.145 0.000 0.985 617 E CA 1.385 57.694 56.400 -0.152 0.000 0.801 617 E CB -0.237 29.329 29.700 -0.223 0.000 0.750 617 E HN 0.563 nan 8.360 nan 0.000 0.452 618 I N 0.807 121.270 120.570 -0.178 0.000 2.179 618 I HA -0.302 3.904 4.170 0.060 0.000 0.242 618 I C 2.741 178.834 176.117 -0.040 0.000 1.088 618 I CA 1.151 62.353 61.300 -0.163 0.000 1.357 618 I CB -0.239 37.539 38.000 -0.370 0.000 1.051 618 I HN 0.042 nan 8.210 nan 0.000 0.409 619 R N 0.584 121.059 120.500 -0.041 0.000 2.081 619 R HA -0.166 4.210 4.340 0.060 0.000 0.235 619 R C 2.269 178.603 176.300 0.056 0.000 1.131 619 R CA 2.145 58.279 56.100 0.056 0.000 0.960 619 R CB -0.343 29.975 30.300 0.030 0.000 0.856 619 R HN 0.245 nan 8.270 nan 0.000 0.436 620 T N 1.591 116.138 114.554 -0.013 0.000 2.684 620 T HA -0.155 4.231 4.350 0.060 0.000 0.267 620 T C 1.787 176.453 174.700 -0.056 0.000 1.036 620 T CA 1.636 63.712 62.100 -0.039 0.000 1.148 620 T CB -0.169 68.667 68.868 -0.052 0.000 0.863 620 T HN 0.188 nan 8.240 nan 0.000 0.436 621 L N -0.096 121.107 121.223 -0.034 0.000 2.056 621 L HA -0.021 4.355 4.340 0.060 0.000 0.207 621 L C 2.311 179.023 176.870 -0.263 0.000 1.078 621 L CA 1.204 56.024 54.840 -0.033 0.000 0.749 621 L CB -0.600 41.537 42.059 0.131 0.000 0.901 621 L HN 0.204 nan 8.230 nan 0.000 0.433 622 F N 0.950 120.602 119.950 -0.497 0.000 2.126 622 F HA -0.224 4.339 4.527 0.060 0.000 0.299 622 F C 2.011 177.592 175.800 -0.365 0.000 1.096 622 F CA 1.578 59.141 58.000 -0.728 0.000 1.255 622 F CB -0.269 38.550 39.000 -0.301 0.000 0.997 622 F HN -0.097 nan 8.300 nan 0.000 0.479 623 L N -0.101 120.874 121.223 -0.414 0.000 2.492 623 L HA -0.004 4.372 4.340 0.060 0.000 0.223 623 L C 1.763 178.461 176.870 -0.287 0.000 1.132 623 L CA 0.964 55.543 54.840 -0.436 0.000 0.850 623 L CB -0.558 41.368 42.059 -0.222 0.000 0.966 623 L HN 0.317 nan 8.230 nan 0.000 0.454 624 S N -2.549 113.020 115.700 -0.218 0.000 2.602 624 S HA 0.106 4.612 4.470 0.060 0.000 0.240 624 S C 1.250 175.798 174.600 -0.087 0.000 0.992 624 S CA -0.564 57.560 58.200 -0.127 0.000 0.971 624 S CB 0.359 63.508 63.200 -0.085 0.000 0.855 624 S HN 0.328 nan 8.310 nan 0.000 0.481 625 Q N 1.286 121.011 119.800 -0.125 0.000 2.170 625 Q HA -0.085 4.291 4.340 0.060 0.000 0.203 625 Q C 0.740 176.754 176.000 0.024 0.000 0.976 625 Q CA 1.366 57.156 55.803 -0.022 0.000 0.858 625 Q CB -0.138 28.588 28.738 -0.020 0.000 0.907 625 Q HN 0.546 nan 8.270 nan 0.000 0.433 626 D N -0.574 119.817 120.400 -0.015 0.000 2.340 626 D HA 0.031 4.707 4.640 0.060 0.000 0.220 626 D C 1.199 177.515 176.300 0.028 0.000 1.039 626 D CA 0.629 54.635 54.000 0.010 0.000 0.866 626 D CB 0.302 41.092 40.800 -0.016 0.000 0.913 626 D HN 0.351 nan 8.370 nan 0.000 0.523 627 M N -0.405 119.212 119.600 0.028 0.000 2.421 627 M HA 0.185 4.701 4.480 0.060 0.000 0.258 627 M C 1.928 178.284 176.300 0.092 0.000 1.122 627 M CA 0.290 55.612 55.300 0.036 0.000 1.078 627 M CB 0.573 33.166 32.600 -0.012 0.000 1.380 627 M HN -0.037 nan 8.290 nan 0.000 0.499 628 I N -1.945 118.702 120.570 0.128 0.000 3.603 628 I HA 0.350 4.556 4.170 0.060 0.000 0.297 628 I C 1.081 177.427 176.117 0.382 0.000 1.269 628 I CA -0.350 61.071 61.300 0.203 0.000 1.361 628 I CB -0.585 37.489 38.000 0.124 0.000 1.063 628 I HN -0.005 nan 8.210 nan 0.000 0.448 629 G N 1.445 110.426 108.800 0.302 0.000 2.544 629 G HA2 0.243 4.239 3.960 0.060 0.000 0.242 629 G HA3 0.243 4.239 3.960 0.060 0.000 0.242 629 G C 0.937 175.953 174.900 0.195 0.000 1.247 629 G CA 0.389 45.653 45.100 0.273 0.000 0.840 629 G HN 0.412 nan 8.290 nan 0.000 0.578 630 T N -1.248 113.366 114.554 0.101 0.000 3.100 630 T HA 0.050 4.436 4.350 0.060 0.000 0.253 630 T C 0.771 175.438 174.700 -0.055 0.000 1.118 630 T CA 0.385 62.498 62.100 0.023 0.000 1.058 630 T CB 0.039 68.896 68.868 -0.019 0.000 0.953 630 T HN 0.473 nan 8.240 nan 0.000 0.515 631 D N 0.000 120.321 120.400 -0.132 0.000 6.856 631 D HA 0.000 4.676 4.640 0.060 0.000 0.175 631 D CA 0.000 53.735 54.000 -0.442 0.000 0.868 631 D CB 0.000 40.466 40.800 -0.556 0.000 0.688 631 D HN 0.000 nan 8.370 nan 0.000 0.683