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 1ucu_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQVINTNSLS LLTQNNLNKS QSALGTAIER LSSGLRINSA KDDAAGQAIA DATA SEQUENCE NRFTANIKGL TQASRNANDG ISIAQTTEGA LNEINNNLQR VRELAVQSAN DATA SEQUENCE STNSQSDLDS IQAEITQRLN EIDRVSGQTQ FNGVKVLAQD NTLTIQVGAN DATA SEQUENCE DGETIDIDLK QINSQTLGLD TLNVQQKYKV SDTAATVTGY ADTTIALDNS DATA SEQUENCE TFKASATGLG GTDQKIDGDL KFDDTTGKYY AKVTVTGGTG KDGYYEVSVD DATA SEQUENCE KTNGEVTLAG GATSPLTGGL PATATEDVKN VQVANADLTE AKAALTAAGV DATA SEQUENCE TGTASVVKMS YTDNNGKTID GGLAVKVGDD YYSATQNKDG SISINTTKYT DATA SEQUENCE ADDGTSKTAL NKLGGADGKT EVVSIGGKTY AASKAEGHNF KAQPDLAEAA DATA SEQUENCE ATTTENPLQK IDAALAQVDT LRSDLGAVQN RFNSAITNLG NTVNNLTSVR DATA SEQUENCE SRIEDSDYAT EVSNMSRAQI LQQAGTSVLA QANQVPQNVL SLLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 Q N 1.051 120.851 119.800 0.000 0.000 2.431 2 Q HA 0.182 4.522 4.340 0.000 0.000 0.210 2 Q C 0.849 176.850 176.000 0.001 0.000 0.958 2 Q CA 1.014 56.817 55.803 0.000 0.000 0.957 2 Q CB -0.476 28.263 28.738 0.000 0.000 1.007 2 Q HN 0.527 nan 8.270 nan 0.000 0.511 3 V N 1.361 121.275 119.914 0.000 0.000 2.469 3 V HA -0.307 3.813 4.120 0.000 0.000 0.251 3 V C 2.145 178.240 176.094 0.001 0.000 1.064 3 V CA 1.935 64.236 62.300 0.001 0.000 1.066 3 V CB -0.927 30.896 31.823 0.000 0.000 0.667 3 V HN 0.621 nan 8.190 nan 0.000 0.461 4 I N 0.163 120.733 120.570 0.001 0.000 2.208 4 I HA -0.222 3.948 4.170 0.000 0.000 0.245 4 I C 2.271 178.388 176.117 0.001 0.000 1.097 4 I CA 2.039 63.339 61.300 0.001 0.000 1.363 4 I CB -0.842 37.158 38.000 0.001 0.000 1.051 4 I HN 0.312 nan 8.210 nan 0.000 0.413 5 N N 0.432 119.132 118.700 0.001 0.000 2.173 5 N HA -0.122 4.618 4.740 0.000 0.000 0.184 5 N C 2.040 177.550 175.510 0.001 0.000 1.025 5 N CA 1.842 54.892 53.050 0.001 0.000 0.852 5 N CB -0.527 37.961 38.487 0.001 0.000 0.998 5 N HN 0.350 nan 8.380 nan 0.000 0.427 6 T N 1.528 116.082 114.554 0.001 0.000 2.833 6 T HA -0.077 4.274 4.350 0.000 0.000 0.269 6 T C 1.643 176.343 174.700 0.001 0.000 1.054 6 T CA 0.941 63.041 62.100 0.001 0.000 1.135 6 T CB -0.170 68.698 68.868 0.001 0.000 0.869 6 T HN 0.203 nan 8.240 nan 0.000 0.466 7 N N 0.154 118.854 118.700 0.001 0.000 2.216 7 N HA -0.077 4.663 4.740 0.000 0.000 0.183 7 N C 2.158 177.669 175.510 0.001 0.000 1.017 7 N CA 1.329 54.379 53.050 0.001 0.000 0.861 7 N CB -0.353 38.134 38.487 0.001 0.000 0.986 7 N HN 0.362 nan 8.380 nan 0.000 0.428 8 S N 0.501 116.202 115.700 0.001 0.000 2.402 8 S HA -0.060 4.410 4.470 0.000 0.000 0.233 8 S C 1.971 176.572 174.600 0.001 0.000 1.030 8 S CA 0.538 58.739 58.200 0.001 0.000 1.003 8 S CB -0.139 63.062 63.200 0.001 0.000 0.813 8 S HN 0.240 nan 8.310 nan 0.000 0.477 9 L N 1.024 122.248 121.223 0.001 0.000 2.027 9 L HA 0.059 4.399 4.340 0.000 0.000 0.206 9 L C 2.665 179.536 176.870 0.001 0.000 1.074 9 L CA 1.615 56.455 54.840 0.001 0.000 0.745 9 L CB -1.674 40.385 42.059 0.001 0.000 0.898 9 L HN 0.337 nan 8.230 nan 0.000 0.433 10 S N -0.582 115.119 115.700 0.001 0.000 2.474 10 S HA -0.030 4.440 4.470 0.000 0.000 0.235 10 S C 1.848 176.449 174.600 0.001 0.000 0.997 10 S CA 0.596 58.796 58.200 0.001 0.000 0.949 10 S CB 0.074 63.275 63.200 0.001 0.000 0.766 10 S HN 0.319 nan 8.310 nan 0.000 0.517 11 L N -0.179 121.045 121.223 0.001 0.000 2.416 11 L HA 0.162 4.502 4.340 0.000 0.000 0.216 11 L C 2.003 178.873 176.870 0.001 0.000 1.098 11 L CA 0.235 55.076 54.840 0.001 0.000 0.840 11 L CB -0.381 41.678 42.059 0.001 0.000 0.981 11 L HN 0.284 nan 8.230 nan 0.000 0.462 12 L N 0.628 121.851 121.223 0.001 0.000 2.156 12 L HA -0.115 4.225 4.340 0.000 0.000 0.208 12 L C 2.603 179.474 176.870 0.001 0.000 1.095 12 L CA 2.116 56.957 54.840 0.001 0.000 0.770 12 L CB -0.570 41.489 42.059 0.001 0.000 0.914 12 L HN 0.340 nan 8.230 nan 0.000 0.439 13 T N -4.136 110.419 114.554 0.001 0.000 2.904 13 T HA -0.164 4.186 4.350 0.000 0.000 0.267 13 T C 1.751 176.452 174.700 0.001 0.000 1.059 13 T CA 1.100 63.201 62.100 0.001 0.000 1.137 13 T CB -0.344 68.525 68.868 0.001 0.000 0.879 13 T HN 0.438 nan 8.240 nan 0.000 0.467 14 Q N 0.844 120.644 119.800 0.001 0.000 2.172 14 Q HA 0.045 4.385 4.340 0.000 0.000 0.200 14 Q C 2.067 178.068 176.000 0.001 0.000 0.964 14 Q CA 0.904 56.708 55.803 0.001 0.000 0.855 14 Q CB -0.128 28.611 28.738 0.001 0.000 0.918 14 Q HN 0.452 nan 8.270 nan 0.000 0.444 15 N N 0.532 119.233 118.700 0.001 0.000 2.409 15 N HA -0.069 4.671 4.740 0.000 0.000 0.179 15 N C 1.139 176.650 175.510 0.002 0.000 1.032 15 N CA 0.551 53.602 53.050 0.001 0.000 0.898 15 N CB -0.111 38.376 38.487 0.001 0.000 0.971 15 N HN 0.255 nan 8.380 nan 0.000 0.441 16 N N 0.643 119.344 118.700 0.002 0.000 2.396 16 N HA -0.050 4.690 4.740 0.000 0.000 0.180 16 N C 1.319 176.830 175.510 0.002 0.000 1.028 16 N CA 0.152 53.203 53.050 0.002 0.000 0.893 16 N CB 0.172 38.660 38.487 0.002 0.000 0.967 16 N HN 0.151 nan 8.380 nan 0.000 0.440 17 L N 1.321 122.545 121.223 0.002 0.000 2.313 17 L HA 0.012 4.352 4.340 0.000 0.000 0.214 17 L C 1.511 178.382 176.870 0.002 0.000 1.119 17 L CA 1.011 55.852 54.840 0.002 0.000 0.809 17 L CB -0.856 41.204 42.059 0.002 0.000 0.933 17 L HN 0.119 nan 8.230 nan 0.000 0.449 18 N N 0.244 118.945 118.700 0.002 0.000 2.331 18 N HA -0.141 4.599 4.740 0.000 0.000 0.180 18 N C 1.557 177.068 175.510 0.002 0.000 1.019 18 N CA 0.806 53.858 53.050 0.002 0.000 0.881 18 N CB 0.180 38.668 38.487 0.002 0.000 0.972 18 N HN 0.421 nan 8.380 nan 0.000 0.435 19 K N 0.081 120.482 120.400 0.002 0.000 2.228 19 K HA 0.135 4.455 4.320 0.000 0.000 0.202 19 K C 1.789 178.391 176.600 0.003 0.000 1.051 19 K CA 0.570 56.859 56.287 0.002 0.000 0.960 19 K CB 0.192 32.694 32.500 0.002 0.000 0.743 19 K HN -0.000 nan 8.250 nan 0.000 0.458 20 S N 1.329 117.031 115.700 0.003 0.000 2.489 20 S HA -0.115 4.355 4.470 0.000 0.000 0.228 20 S C 1.848 176.450 174.600 0.003 0.000 0.995 20 S CA 0.652 58.854 58.200 0.003 0.000 0.934 20 S CB 0.065 63.266 63.200 0.003 0.000 0.771 20 S HN 0.329 nan 8.310 nan 0.000 0.522 21 Q N 1.024 120.826 119.800 0.003 0.000 2.187 21 Q HA 0.024 4.364 4.340 0.000 0.000 0.199 21 Q C 2.089 178.091 176.000 0.003 0.000 0.957 21 Q CA 1.013 56.817 55.803 0.003 0.000 0.857 21 Q CB -0.178 28.561 28.738 0.003 0.000 0.929 21 Q HN 0.465 nan 8.270 nan 0.000 0.453 22 S N -0.538 115.164 115.700 0.003 0.000 2.428 22 S HA -0.028 4.442 4.470 0.000 0.000 0.230 22 S C 1.791 176.393 174.600 0.004 0.000 1.014 22 S CA 0.928 59.130 58.200 0.003 0.000 0.957 22 S CB -0.111 63.091 63.200 0.003 0.000 0.784 22 S HN 0.522 nan 8.310 nan 0.000 0.499 23 A N 1.005 123.828 122.820 0.004 0.000 1.970 23 A HA 0.221 4.541 4.320 0.000 0.000 0.216 23 A C 2.090 179.677 177.584 0.005 0.000 1.170 23 A CA 0.716 52.755 52.037 0.005 0.000 0.645 23 A CB -0.521 18.481 19.000 0.004 0.000 0.816 23 A HN 0.548 nan 8.150 nan 0.000 0.447 24 L N -0.744 120.481 121.223 0.005 0.000 2.056 24 L HA -0.104 4.237 4.340 0.000 0.000 0.207 24 L C 2.784 179.657 176.870 0.006 0.000 1.078 24 L CA 1.144 55.987 54.840 0.005 0.000 0.749 24 L CB -0.605 41.456 42.059 0.004 0.000 0.901 24 L HN 0.485 nan 8.230 nan 0.000 0.433 25 G N -1.719 107.084 108.800 0.005 0.000 2.403 25 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 25 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 25 G C 1.627 176.530 174.900 0.006 0.000 1.154 25 G CA 1.099 46.202 45.100 0.005 0.000 0.784 25 G HN 0.210 nan 8.290 nan 0.000 0.538 26 T N 0.803 115.360 114.554 0.006 0.000 2.867 26 T HA 0.132 4.483 4.350 0.000 0.000 0.268 26 T C 2.701 177.406 174.700 0.008 0.000 1.057 26 T CA 1.558 63.662 62.100 0.007 0.000 1.136 26 T CB -0.241 68.631 68.868 0.006 0.000 0.874 26 T HN 0.317 nan 8.240 nan 0.000 0.466 27 A N 1.287 124.111 122.820 0.008 0.000 1.872 27 A HA 0.066 4.387 4.320 0.000 0.000 0.214 27 A C 2.187 179.778 177.584 0.011 0.000 1.187 27 A CA 0.784 52.827 52.037 0.009 0.000 0.614 27 A CB -0.613 18.392 19.000 0.008 0.000 0.826 27 A HN 0.443 nan 8.150 nan 0.000 0.442 28 I N 0.110 120.686 120.570 0.010 0.000 2.423 28 I HA -0.193 3.978 4.170 0.000 0.000 0.254 28 I C 2.290 178.413 176.117 0.011 0.000 1.151 28 I CA 2.001 63.307 61.300 0.010 0.000 1.421 28 I CB -0.757 37.248 38.000 0.008 0.000 1.079 28 I HN 0.488 nan 8.210 nan 0.000 0.431 29 E N 0.919 121.125 120.200 0.010 0.000 2.051 29 E HA -0.143 4.208 4.350 0.000 0.000 0.189 29 E C 2.301 178.908 176.600 0.011 0.000 0.979 29 E CA 1.076 57.482 56.400 0.009 0.000 0.803 29 E CB -0.050 29.655 29.700 0.008 0.000 0.761 29 E HN 0.296 nan 8.360 nan 0.000 0.451 30 R N -0.439 120.068 120.500 0.012 0.000 2.148 30 R HA -0.016 4.324 4.340 0.000 0.000 0.227 30 R C 1.987 178.298 176.300 0.018 0.000 1.103 30 R CA 1.055 57.163 56.100 0.014 0.000 0.983 30 R CB -0.122 30.186 30.300 0.014 0.000 0.874 30 R HN 0.225 nan 8.270 nan 0.000 0.451 31 L N -0.644 120.590 121.223 0.019 0.000 2.513 31 L HA 0.067 4.407 4.340 0.000 0.000 0.222 31 L C 2.291 179.175 176.870 0.023 0.000 1.096 31 L CA 0.264 55.119 54.840 0.024 0.000 0.857 31 L CB -0.004 42.069 42.059 0.023 0.000 1.026 31 L HN 0.075 nan 8.230 nan 0.000 0.469 32 S N -0.833 114.878 115.700 0.017 0.000 2.351 32 S HA -0.220 4.250 4.470 0.000 0.000 0.220 32 S C 2.099 176.708 174.600 0.014 0.000 1.035 32 S CA 2.236 60.445 58.200 0.015 0.000 1.031 32 S CB -0.043 63.164 63.200 0.011 0.000 0.928 32 S HN 0.367 nan 8.310 nan 0.000 0.433 33 S N -2.035 113.673 115.700 0.013 0.000 2.526 33 S HA 0.410 4.880 4.470 0.000 0.000 0.220 33 S C 1.195 175.802 174.600 0.011 0.000 1.017 33 S CA 1.048 59.254 58.200 0.010 0.000 0.930 33 S CB 0.063 63.267 63.200 0.007 0.000 0.856 33 S HN 1.010 nan 8.310 nan 0.000 0.497 34 G N 0.988 109.797 108.800 0.015 0.000 2.417 34 G HA2 -0.202 3.759 3.960 0.000 0.000 0.233 34 G HA3 -0.202 3.759 3.960 0.000 0.000 0.233 34 G C -0.093 174.816 174.900 0.015 0.000 1.103 34 G CA 0.455 45.566 45.100 0.018 0.000 0.647 34 G HN 0.577 nan 8.290 nan 0.000 0.512 35 L N 0.583 121.812 121.223 0.010 0.000 2.362 35 L HA 0.898 5.238 4.340 0.000 0.000 0.271 35 L C -0.751 176.124 176.870 0.008 0.000 1.002 35 L CA -0.771 54.075 54.840 0.010 0.000 0.818 35 L CB 1.811 43.875 42.059 0.008 0.000 1.298 35 L HN 0.262 nan 8.230 nan 0.000 0.420 36 R N 4.048 124.553 120.500 0.008 0.000 2.698 36 R HA 0.397 4.737 4.340 0.000 0.000 0.275 36 R C 0.040 176.343 176.300 0.006 0.000 1.001 36 R CA -0.686 55.418 56.100 0.007 0.000 0.896 36 R CB 1.964 32.269 30.300 0.007 0.000 1.218 36 R HN 0.549 nan 8.270 nan 0.000 0.462 37 I N 1.792 122.365 120.570 0.005 0.000 3.684 37 I HA 0.023 4.193 4.170 0.000 0.000 0.308 37 I C 0.722 176.841 176.117 0.003 0.000 1.263 37 I CA 0.334 61.636 61.300 0.004 0.000 1.174 37 I CB -1.371 36.631 38.000 0.002 0.000 1.021 37 I HN 0.397 nan 8.210 nan 0.000 0.451 38 N N 0.947 119.649 118.700 0.004 0.000 2.509 38 N HA -0.005 4.735 4.740 0.000 0.000 0.239 38 N C 0.651 176.164 175.510 0.004 0.000 1.215 38 N CA 0.042 53.094 53.050 0.004 0.000 0.882 38 N CB 0.034 38.524 38.487 0.005 0.000 1.189 38 N HN 0.162 nan 8.380 nan 0.000 0.490 39 S N -1.372 114.330 115.700 0.004 0.000 3.748 39 S HA -0.230 4.240 4.470 0.000 0.000 0.329 39 S C 0.984 175.587 174.600 0.005 0.000 1.104 39 S CA 0.431 58.634 58.200 0.004 0.000 0.954 39 S CB -1.616 61.586 63.200 0.003 0.000 0.910 39 S HN 0.620 nan 8.310 nan 0.000 0.494 40 A N -0.347 122.477 122.820 0.007 0.000 2.238 40 A HA 0.337 4.657 4.320 0.000 0.000 0.208 40 A C 0.802 178.392 177.584 0.009 0.000 1.177 40 A CA 0.625 52.667 52.037 0.009 0.000 0.804 40 A CB 0.085 19.091 19.000 0.010 0.000 0.823 40 A HN 0.360 nan 8.150 nan 0.000 0.482 41 K N 1.162 121.566 120.400 0.007 0.000 2.530 41 K HA 0.333 4.653 4.320 0.000 0.000 0.230 41 K C -0.639 175.962 176.600 0.002 0.000 1.002 41 K CA -0.079 56.211 56.287 0.005 0.000 1.014 41 K CB 1.133 33.635 32.500 0.004 0.000 1.286 41 K HN 0.400 nan 8.250 nan 0.000 0.480 42 D N -0.639 119.762 120.400 0.002 0.000 2.652 42 D HA -0.058 4.582 4.640 0.000 0.000 0.261 42 D C -0.134 176.165 176.300 -0.002 0.000 1.024 42 D CA 0.364 54.364 54.000 0.000 0.000 0.958 42 D CB -0.135 40.666 40.800 0.002 0.000 1.113 42 D HN 0.193 nan 8.370 nan 0.000 0.471 43 D N 1.516 121.916 120.400 -0.001 0.000 2.826 43 D HA 0.203 4.843 4.640 0.000 0.000 0.229 43 D C 1.285 177.580 176.300 -0.008 0.000 1.091 43 D CA 0.205 54.203 54.000 -0.004 0.000 1.061 43 D CB 0.156 40.956 40.800 -0.000 0.000 1.155 43 D HN 0.310 nan 8.370 nan 0.000 0.450 44 A N 1.346 124.161 122.820 -0.009 0.000 1.927 44 A HA -0.236 4.084 4.320 0.000 0.000 0.220 44 A C 2.331 179.902 177.584 -0.023 0.000 1.185 44 A CA 2.080 54.110 52.037 -0.013 0.000 0.639 44 A CB -0.483 18.510 19.000 -0.012 0.000 0.820 44 A HN 0.456 nan 8.150 nan 0.000 0.451 45 A N -0.665 122.140 122.820 -0.026 0.000 1.859 45 A HA 0.026 4.346 4.320 0.000 0.000 0.217 45 A C 2.533 180.087 177.584 -0.050 0.000 1.198 45 A CA 2.320 54.334 52.037 -0.039 0.000 0.629 45 A CB -1.608 17.372 19.000 -0.033 0.000 0.830 45 A HN 0.924 nan 8.150 nan 0.000 0.446 46 G N -1.449 107.331 108.800 -0.033 0.000 2.440 46 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 46 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 46 G C 1.565 176.449 174.900 -0.026 0.000 1.154 46 G CA 0.996 46.078 45.100 -0.029 0.000 0.767 46 G HN 0.561 nan 8.290 nan 0.000 0.552 47 Q N 0.073 119.864 119.800 -0.015 0.000 2.311 47 Q HA 0.135 4.475 4.340 0.000 0.000 0.203 47 Q C 2.878 178.865 176.000 -0.022 0.000 0.954 47 Q CA 0.915 56.717 55.803 -0.001 0.000 0.885 47 Q CB -0.101 28.641 28.738 0.006 0.000 0.963 47 Q HN 0.490 nan 8.270 nan 0.000 0.471 48 A N 1.011 123.802 122.820 -0.048 0.000 2.014 48 A HA -0.070 4.251 4.320 0.000 0.000 0.218 48 A C 2.022 179.530 177.584 -0.126 0.000 1.163 48 A CA 0.522 52.520 52.037 -0.065 0.000 0.652 48 A CB -0.471 18.491 19.000 -0.062 0.000 0.808 48 A HN 0.261 nan 8.150 nan 0.000 0.449 49 I N -0.186 120.272 120.570 -0.186 0.000 2.454 49 I HA -0.287 3.883 4.170 0.000 0.000 0.254 49 I C 2.831 178.603 176.117 -0.574 0.000 1.156 49 I CA 0.920 61.971 61.300 -0.414 0.000 1.433 49 I CB -0.333 37.408 38.000 -0.431 0.000 1.082 49 I HN 0.385 nan 8.210 nan 0.000 0.432 50 A N 1.168 123.896 122.820 -0.154 0.000 1.898 50 A HA -0.168 4.152 4.320 0.000 0.000 0.216 50 A C 2.060 179.703 177.584 0.099 0.000 1.181 50 A CA 1.494 53.638 52.037 0.178 0.000 0.620 50 A CB -0.531 18.576 19.000 0.178 0.000 0.819 50 A HN 0.421 nan 8.150 nan 0.000 0.442 51 N N -0.288 118.410 118.700 -0.004 0.000 2.331 51 N HA -0.089 4.651 4.740 0.000 0.000 0.180 51 N C 1.764 177.256 175.510 -0.030 0.000 1.019 51 N CA 0.897 53.947 53.050 0.001 0.000 0.881 51 N CB -0.285 38.194 38.487 -0.014 0.000 0.972 51 N HN 0.507 nan 8.380 nan 0.000 0.435 52 R N -0.058 120.363 120.500 -0.131 0.000 2.115 52 R HA 0.053 4.393 4.340 0.000 0.000 0.226 52 R C 1.942 178.185 176.300 -0.094 0.000 1.100 52 R CA 0.643 56.648 56.100 -0.158 0.000 0.980 52 R CB -0.253 29.883 30.300 -0.274 0.000 0.875 52 R HN 0.221 nan 8.270 nan 0.000 0.445 53 F N 0.173 120.123 119.950 0.000 0.000 2.102 53 F HA -0.254 4.273 4.527 0.000 0.000 0.298 53 F C 2.982 178.782 175.800 0.000 0.000 1.105 53 F CA 1.547 59.548 58.000 0.000 0.000 1.239 53 F CB -0.451 38.549 39.000 -0.000 0.000 0.991 53 F HN 0.112 nan 8.300 nan 0.000 0.474 54 T N -0.782 113.888 114.554 0.193 0.000 2.867 54 T HA -0.100 4.250 4.350 0.000 0.000 0.268 54 T C 1.957 176.701 174.700 0.072 0.000 1.057 54 T CA 1.092 63.258 62.100 0.110 0.000 1.136 54 T CB -0.335 68.578 68.868 0.075 0.000 0.874 54 T HN 0.208 nan 8.240 nan 0.000 0.466 55 A N 1.872 124.724 122.820 0.054 0.000 1.969 55 A HA -0.025 4.295 4.320 0.000 0.000 0.218 55 A C 2.401 180.010 177.584 0.042 0.000 1.169 55 A CA 1.380 53.435 52.037 0.030 0.000 0.635 55 A CB -0.617 18.385 19.000 0.004 0.000 0.810 55 A HN 0.615 nan 8.150 nan 0.000 0.445 56 N N 0.376 119.119 118.700 0.070 0.000 2.106 56 N HA -0.092 4.649 4.740 0.000 0.000 0.188 56 N C 1.649 177.202 175.510 0.071 0.000 1.029 56 N CA 1.614 54.714 53.050 0.083 0.000 0.848 56 N CB -0.376 38.200 38.487 0.148 0.000 1.007 56 N HN 0.541 nan 8.380 nan 0.000 0.423 57 I N 1.333 121.949 120.570 0.076 0.000 2.493 57 I HA -0.174 3.997 4.170 0.000 0.000 0.254 57 I C 2.016 178.156 176.117 0.038 0.000 1.160 57 I CA 0.877 62.209 61.300 0.052 0.000 1.445 57 I CB -0.065 37.963 38.000 0.047 0.000 1.086 57 I HN 0.077 nan 8.210 nan 0.000 0.433 58 K N 0.823 121.245 120.400 0.038 0.000 2.057 58 K HA -0.065 4.255 4.320 0.000 0.000 0.206 58 K C 2.182 178.797 176.600 0.026 0.000 1.050 58 K CA 1.430 57.733 56.287 0.027 0.000 0.935 58 K CB -0.397 32.117 32.500 0.023 0.000 0.715 58 K HN 0.384 nan 8.250 nan 0.000 0.439 59 G N 0.841 109.658 108.800 0.030 0.000 2.448 59 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 59 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 59 G C 1.390 176.309 174.900 0.032 0.000 1.135 59 G CA 0.275 45.392 45.100 0.029 0.000 0.784 59 G HN 0.088 nan 8.290 nan 0.000 0.543 60 L N 1.123 122.368 121.223 0.036 0.000 2.313 60 L HA 0.015 4.355 4.340 0.000 0.000 0.214 60 L C 3.120 180.007 176.870 0.028 0.000 1.119 60 L CA 1.418 56.279 54.840 0.035 0.000 0.809 60 L CB -0.124 41.959 42.059 0.039 0.000 0.933 60 L HN 0.354 nan 8.230 nan 0.000 0.449 61 T N -4.097 110.472 114.554 0.024 0.000 2.937 61 T HA -0.129 4.221 4.350 0.000 0.000 0.260 61 T C 1.712 176.421 174.700 0.016 0.000 1.051 61 T CA 0.523 62.633 62.100 0.017 0.000 1.141 61 T CB -0.138 68.739 68.868 0.015 0.000 0.879 61 T HN 0.306 nan 8.240 nan 0.000 0.459 62 Q N 0.983 120.794 119.800 0.019 0.000 2.230 62 Q HA 0.246 4.586 4.340 0.000 0.000 0.202 62 Q C 2.701 178.714 176.000 0.021 0.000 0.963 62 Q CA 1.027 56.841 55.803 0.018 0.000 0.866 62 Q CB -0.337 28.413 28.738 0.020 0.000 0.931 62 Q HN 0.682 nan 8.270 nan 0.000 0.452 63 A N 0.475 123.311 122.820 0.027 0.000 1.898 63 A HA -0.172 4.148 4.320 0.000 0.000 0.216 63 A C 2.180 179.780 177.584 0.027 0.000 1.181 63 A CA 1.626 53.684 52.037 0.035 0.000 0.620 63 A CB -0.708 18.318 19.000 0.043 0.000 0.819 63 A HN 0.284 nan 8.150 nan 0.000 0.442 64 S N -0.696 115.015 115.700 0.019 0.000 2.382 64 S HA -0.170 4.301 4.470 0.000 0.000 0.228 64 S C 2.179 176.770 174.600 -0.015 0.000 1.027 64 S CA 1.451 59.654 58.200 0.006 0.000 0.991 64 S CB -0.319 62.885 63.200 0.007 0.000 0.823 64 S HN 0.609 nan 8.310 nan 0.000 0.469 65 R N 0.923 121.419 120.500 -0.006 0.000 2.073 65 R HA 0.013 4.353 4.340 0.000 0.000 0.234 65 R C 2.198 178.486 176.300 -0.021 0.000 1.134 65 R CA 1.614 57.709 56.100 -0.008 0.000 0.952 65 R CB -0.472 29.831 30.300 0.006 0.000 0.850 65 R HN 0.376 nan 8.270 nan 0.000 0.433 66 N N 0.873 119.567 118.700 -0.010 0.000 2.094 66 N HA -0.173 4.567 4.740 0.000 0.000 0.191 66 N C 1.661 177.115 175.510 -0.094 0.000 1.023 66 N CA 1.691 54.731 53.050 -0.016 0.000 0.857 66 N CB -0.395 38.105 38.487 0.022 0.000 1.013 66 N HN 0.254 nan 8.380 nan 0.000 0.426 67 A N 1.298 124.059 122.820 -0.098 0.000 1.877 67 A HA -0.108 4.213 4.320 0.000 0.000 0.216 67 A C 2.059 179.384 177.584 -0.431 0.000 1.186 67 A CA 1.323 53.218 52.037 -0.237 0.000 0.620 67 A CB -0.483 18.486 19.000 -0.052 0.000 0.822 67 A HN 0.233 nan 8.150 nan 0.000 0.443 68 N N 0.441 119.005 118.700 -0.227 0.000 2.223 68 N HA -0.124 4.616 4.740 0.000 0.000 0.185 68 N C 1.083 176.457 175.510 -0.226 0.000 1.016 68 N CA 1.460 54.390 53.050 -0.201 0.000 0.863 68 N CB -0.412 38.021 38.487 -0.090 0.000 0.983 68 N HN 0.436 nan 8.380 nan 0.000 0.429 69 D N 0.136 120.431 120.400 -0.174 0.000 2.084 69 D HA -0.074 4.566 4.640 0.000 0.000 0.194 69 D C 1.977 178.027 176.300 -0.417 0.000 0.990 69 D CA 1.285 55.206 54.000 -0.132 0.000 0.826 69 D CB -0.730 40.087 40.800 0.028 0.000 0.971 69 D HN 0.287 nan 8.370 nan 0.000 0.453 70 G N 0.887 109.405 108.800 -0.469 0.000 2.446 70 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 70 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 70 G C 1.813 176.295 174.900 -0.697 0.000 1.168 70 G CA 0.492 45.224 45.100 -0.615 0.000 0.771 70 G HN 0.265 nan 8.290 nan 0.000 0.551 71 I N 0.523 120.596 120.570 -0.827 0.000 2.163 71 I HA -0.198 3.973 4.170 0.000 0.000 0.243 71 I C 3.019 178.953 176.117 -0.304 0.000 1.085 71 I CA 1.324 62.340 61.300 -0.474 0.000 1.347 71 I CB -0.281 37.510 38.000 -0.348 0.000 1.044 71 I HN 0.199 nan 8.210 nan 0.000 0.408 72 S N 0.748 116.245 115.700 -0.338 0.000 2.356 72 S HA -0.108 4.362 4.470 0.000 0.000 0.223 72 S C 1.988 176.340 174.600 -0.414 0.000 1.032 72 S CA 1.192 59.218 58.200 -0.290 0.000 1.005 72 S CB -0.236 62.857 63.200 -0.178 0.000 0.867 72 S HN 0.290 nan 8.310 nan 0.000 0.449 73 I N 1.430 121.575 120.570 -0.709 0.000 2.361 73 I HA -0.200 3.971 4.170 0.000 0.000 0.251 73 I C 2.586 178.552 176.117 -0.252 0.000 1.133 73 I CA 1.000 61.929 61.300 -0.618 0.000 1.413 73 I CB -0.477 37.138 38.000 -0.642 0.000 1.073 73 I HN 0.300 nan 8.210 nan 0.000 0.424 74 A N 0.496 123.206 122.820 -0.184 0.000 1.841 74 A HA -0.243 4.077 4.320 0.000 0.000 0.214 74 A C 2.283 179.834 177.584 -0.055 0.000 1.195 74 A CA 1.478 53.482 52.037 -0.054 0.000 0.611 74 A CB -0.706 18.311 19.000 0.028 0.000 0.835 74 A HN 0.418 nan 8.150 nan 0.000 0.443 75 Q N -0.547 119.208 119.800 -0.076 0.000 2.077 75 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 75 Q C 2.377 178.357 176.000 -0.034 0.000 0.989 75 Q CA 2.480 58.255 55.803 -0.047 0.000 0.853 75 Q CB -0.674 28.034 28.738 -0.050 0.000 0.907 75 Q HN 0.912 nan 8.270 nan 0.000 0.418 76 T N -1.910 112.614 114.554 -0.050 0.000 2.746 76 T HA -0.150 4.200 4.350 0.000 0.000 0.267 76 T C 2.022 176.722 174.700 -0.001 0.000 1.039 76 T CA 1.720 63.815 62.100 -0.008 0.000 1.142 76 T CB -0.761 68.119 68.868 0.020 0.000 0.866 76 T HN 0.122 nan 8.240 nan 0.000 0.444 77 T N 2.095 116.638 114.554 -0.018 0.000 2.684 77 T HA -0.103 4.248 4.350 0.000 0.000 0.267 77 T C 1.955 176.656 174.700 0.003 0.000 1.036 77 T CA 1.855 63.953 62.100 -0.003 0.000 1.148 77 T CB -0.413 68.450 68.868 -0.009 0.000 0.863 77 T HN 0.643 nan 8.240 nan 0.000 0.436 78 E N 0.189 120.389 120.200 -0.001 0.000 2.106 78 E HA 0.001 4.351 4.350 0.000 0.000 0.192 78 E C 2.483 179.086 176.600 0.005 0.000 0.984 78 E CA 0.780 57.181 56.400 0.002 0.000 0.806 78 E CB -0.374 29.327 29.700 0.001 0.000 0.750 78 E HN 0.513 nan 8.360 nan 0.000 0.458 79 G N 1.464 110.267 108.800 0.005 0.000 2.480 79 G HA2 -0.309 3.651 3.960 0.000 0.000 0.216 79 G HA3 -0.309 3.651 3.960 0.000 0.000 0.216 79 G C 1.724 176.632 174.900 0.012 0.000 1.200 79 G CA 1.009 46.115 45.100 0.009 0.000 0.782 79 G HN 0.364 nan 8.290 nan 0.000 0.554 80 A N 0.213 123.043 122.820 0.016 0.000 1.933 80 A HA 0.105 4.425 4.320 0.000 0.000 0.218 80 A C 2.463 180.055 177.584 0.013 0.000 1.175 80 A CA 1.307 53.354 52.037 0.017 0.000 0.628 80 A CB -0.392 18.621 19.000 0.022 0.000 0.814 80 A HN 0.366 nan 8.150 nan 0.000 0.444 81 L N -0.303 120.926 121.223 0.011 0.000 2.093 81 L HA -0.195 4.146 4.340 0.000 0.000 0.208 81 L C 2.274 179.148 176.870 0.008 0.000 1.085 81 L CA 0.982 55.828 54.840 0.009 0.000 0.755 81 L CB -0.550 41.514 42.059 0.008 0.000 0.904 81 L HN 0.410 nan 8.230 nan 0.000 0.435 82 N N -0.172 118.533 118.700 0.007 0.000 2.094 82 N HA -0.226 4.515 4.740 0.000 0.000 0.191 82 N C 1.730 177.244 175.510 0.006 0.000 1.023 82 N CA 1.220 54.274 53.050 0.006 0.000 0.857 82 N CB -0.174 38.316 38.487 0.006 0.000 1.013 82 N HN 0.316 nan 8.380 nan 0.000 0.426 83 E N 1.042 121.246 120.200 0.007 0.000 2.085 83 E HA -0.085 4.265 4.350 0.000 0.000 0.194 83 E C 2.229 178.833 176.600 0.006 0.000 0.994 83 E CA 0.441 56.845 56.400 0.007 0.000 0.801 83 E CB -0.263 29.442 29.700 0.008 0.000 0.743 83 E HN 0.443 nan 8.360 nan 0.000 0.453 84 I N 1.429 122.003 120.570 0.007 0.000 2.208 84 I HA -0.294 3.876 4.170 0.000 0.000 0.245 84 I C 2.468 178.588 176.117 0.005 0.000 1.097 84 I CA 0.937 62.240 61.300 0.006 0.000 1.363 84 I CB -0.426 37.578 38.000 0.007 0.000 1.051 84 I HN 0.108 nan 8.210 nan 0.000 0.413 85 N N 1.273 119.976 118.700 0.005 0.000 2.058 85 N HA -0.206 4.534 4.740 0.000 0.000 0.191 85 N C 1.613 177.125 175.510 0.004 0.000 1.037 85 N CA 1.455 54.507 53.050 0.004 0.000 0.848 85 N CB -0.292 38.197 38.487 0.004 0.000 1.021 85 N HN 0.373 nan 8.380 nan 0.000 0.422 86 N N 1.142 119.845 118.700 0.004 0.000 2.132 86 N HA -0.147 4.593 4.740 0.000 0.000 0.191 86 N C 1.168 176.680 175.510 0.003 0.000 1.015 86 N CA 0.964 54.016 53.050 0.004 0.000 0.864 86 N CB -0.214 38.275 38.487 0.004 0.000 1.006 86 N HN 0.411 nan 8.380 nan 0.000 0.430 87 N N 0.988 119.690 118.700 0.004 0.000 2.148 87 N HA -0.001 4.740 4.740 0.000 0.000 0.186 87 N C 2.111 177.623 175.510 0.003 0.000 1.031 87 N CA 0.429 53.481 53.050 0.004 0.000 0.848 87 N CB -0.473 38.017 38.487 0.004 0.000 1.005 87 N HN 0.187 nan 8.380 nan 0.000 0.427 88 L N 1.824 123.049 121.223 0.003 0.000 2.012 88 L HA -0.192 4.148 4.340 0.000 0.000 0.210 88 L C 2.553 179.424 176.870 0.002 0.000 1.073 88 L CA 1.279 56.120 54.840 0.003 0.000 0.748 88 L CB -0.441 41.620 42.059 0.003 0.000 0.891 88 L HN 0.195 nan 8.230 nan 0.000 0.431 89 Q N -0.626 119.175 119.800 0.002 0.000 2.112 89 Q HA -0.286 4.054 4.340 0.000 0.000 0.206 89 Q C 2.284 178.284 176.000 0.001 0.000 0.987 89 Q CA 1.700 57.504 55.803 0.001 0.000 0.858 89 Q CB -0.258 28.481 28.738 0.002 0.000 0.905 89 Q HN 0.261 nan 8.270 nan 0.000 0.420 90 R N 0.966 121.467 120.500 0.001 0.000 2.081 90 R HA -0.113 4.227 4.340 0.000 0.000 0.235 90 R C 1.896 178.197 176.300 0.001 0.000 1.131 90 R CA 1.452 57.553 56.100 0.001 0.000 0.960 90 R CB -0.893 29.408 30.300 0.002 0.000 0.856 90 R HN 0.114 nan 8.270 nan 0.000 0.436 91 V N 1.190 121.105 119.914 0.001 0.000 2.343 91 V HA -0.224 3.896 4.120 0.000 0.000 0.247 91 V C 2.497 178.591 176.094 -0.000 0.000 1.051 91 V CA 2.274 64.574 62.300 0.001 0.000 1.036 91 V CB -0.546 31.278 31.823 0.001 0.000 0.654 91 V HN 0.343 nan 8.190 nan 0.000 0.451 92 R N -0.147 120.353 120.500 -0.000 0.000 2.096 92 R HA -0.218 4.122 4.340 0.000 0.000 0.240 92 R C 2.353 178.653 176.300 -0.001 0.000 1.139 92 R CA 1.988 58.087 56.100 -0.001 0.000 0.952 92 R CB -0.356 29.944 30.300 -0.000 0.000 0.854 92 R HN 0.628 nan 8.270 nan 0.000 0.436 93 E N 0.379 120.578 120.200 -0.001 0.000 2.118 93 E HA -0.209 4.141 4.350 0.000 0.000 0.195 93 E C 1.968 178.567 176.600 -0.001 0.000 0.992 93 E CA 1.130 57.529 56.400 -0.001 0.000 0.804 93 E CB -0.087 29.613 29.700 -0.000 0.000 0.741 93 E HN 0.359 nan 8.360 nan 0.000 0.458 94 L N 0.047 121.270 121.223 -0.001 0.000 2.240 94 L HA -0.037 4.303 4.340 0.000 0.000 0.211 94 L C 2.505 179.373 176.870 -0.003 0.000 1.106 94 L CA 0.545 55.384 54.840 -0.002 0.000 0.793 94 L CB -0.345 41.714 42.059 -0.001 0.000 0.927 94 L HN 0.113 nan 8.230 nan 0.000 0.446 95 A N -0.061 122.757 122.820 -0.003 0.000 1.969 95 A HA -0.092 4.228 4.320 0.000 0.000 0.218 95 A C 2.298 179.879 177.584 -0.005 0.000 1.169 95 A CA 1.383 53.418 52.037 -0.004 0.000 0.635 95 A CB -0.525 18.473 19.000 -0.003 0.000 0.810 95 A HN 0.187 nan 8.150 nan 0.000 0.445 96 V N -0.278 119.634 119.914 -0.004 0.000 2.283 96 V HA -0.236 3.884 4.120 0.000 0.000 0.243 96 V C 2.583 178.674 176.094 -0.005 0.000 1.039 96 V CA 1.796 64.093 62.300 -0.004 0.000 1.016 96 V CB -0.902 30.919 31.823 -0.003 0.000 0.650 96 V HN 0.537 nan 8.190 nan 0.000 0.449 97 Q N 0.432 120.229 119.800 -0.004 0.000 2.197 97 Q HA -0.231 4.109 4.340 0.000 0.000 0.207 97 Q C 2.606 178.602 176.000 -0.007 0.000 0.984 97 Q CA 2.209 58.010 55.803 -0.005 0.000 0.869 97 Q CB -0.392 28.344 28.738 -0.003 0.000 0.906 97 Q HN 0.787 nan 8.270 nan 0.000 0.426 98 S N 0.115 115.811 115.700 -0.007 0.000 2.371 98 S HA -0.034 4.436 4.470 0.000 0.000 0.224 98 S C 2.088 176.680 174.600 -0.013 0.000 1.029 98 S CA 0.881 59.075 58.200 -0.010 0.000 0.978 98 S CB -0.182 63.012 63.200 -0.010 0.000 0.833 98 S HN 0.340 nan 8.310 nan 0.000 0.466 99 A N 1.958 124.771 122.820 -0.011 0.000 2.234 99 A HA 0.030 4.350 4.320 0.000 0.000 0.216 99 A C 0.923 178.500 177.584 -0.012 0.000 1.167 99 A CA 0.491 52.521 52.037 -0.011 0.000 0.698 99 A CB -0.797 18.198 19.000 -0.009 0.000 0.779 99 A HN 0.611 nan 8.150 nan 0.000 0.475 100 N N 0.454 119.147 118.700 -0.012 0.000 2.452 100 N HA 0.119 4.859 4.740 0.000 0.000 0.266 100 N C 0.464 175.965 175.510 -0.015 0.000 1.175 100 N CA 0.149 53.192 53.050 -0.012 0.000 0.945 100 N CB 1.261 39.743 38.487 -0.010 0.000 1.063 100 N HN 0.180 nan 8.380 nan 0.000 0.472 101 S N 0.547 116.238 115.700 -0.015 0.000 2.522 101 S HA -0.089 4.382 4.470 0.000 0.000 0.227 101 S C 1.950 176.539 174.600 -0.018 0.000 0.986 101 S CA 0.741 58.931 58.200 -0.018 0.000 0.929 101 S CB 0.039 63.228 63.200 -0.017 0.000 0.769 101 S HN 0.776 nan 8.310 nan 0.000 0.529 102 T N 0.283 114.828 114.554 -0.014 0.000 3.055 102 T HA 0.059 4.410 4.350 0.000 0.000 0.265 102 T C 0.678 175.369 174.700 -0.015 0.000 1.111 102 T CA 0.080 62.172 62.100 -0.013 0.000 1.118 102 T CB -0.327 68.536 68.868 -0.009 0.000 0.909 102 T HN 0.092 nan 8.240 nan 0.000 0.501 103 N N 3.537 122.227 118.700 -0.017 0.000 2.412 103 N HA 0.099 4.839 4.740 0.000 0.000 0.254 103 N C 0.353 175.847 175.510 -0.026 0.000 1.232 103 N CA 0.368 53.407 53.050 -0.018 0.000 0.880 103 N CB 1.138 39.613 38.487 -0.019 0.000 1.076 103 N HN 0.707 nan 8.380 nan 0.000 0.458 104 S N 1.487 117.174 115.700 -0.020 0.000 2.669 104 S HA 0.150 4.620 4.470 0.000 0.000 0.270 104 S C 1.093 175.665 174.600 -0.047 0.000 1.225 104 S CA -0.634 57.548 58.200 -0.029 0.000 0.991 104 S CB 1.384 64.582 63.200 -0.003 0.000 0.987 104 S HN 0.506 nan 8.310 nan 0.000 0.552 105 Q N 0.679 120.422 119.800 -0.095 0.000 2.170 105 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 105 Q C 2.439 178.446 176.000 0.012 0.000 0.976 105 Q CA 1.640 57.344 55.803 -0.165 0.000 0.858 105 Q CB -0.429 27.967 28.738 -0.570 0.000 0.907 105 Q HN 0.963 nan 8.270 nan 0.000 0.433 106 S N 0.847 116.600 115.700 0.088 0.000 2.402 106 S HA -0.160 4.310 4.470 0.000 0.000 0.229 106 S C 1.357 175.989 174.600 0.053 0.000 1.021 106 S CA 1.219 59.488 58.200 0.114 0.000 0.974 106 S CB -0.104 63.155 63.200 0.097 0.000 0.800 106 S HN 0.206 nan 8.310 nan 0.000 0.484 107 D N 1.945 122.361 120.400 0.026 0.000 2.097 107 D HA 0.038 4.679 4.640 0.000 0.000 0.197 107 D C 2.002 178.306 176.300 0.007 0.000 0.984 107 D CA 0.988 54.995 54.000 0.012 0.000 0.826 107 D CB -0.408 40.393 40.800 0.001 0.000 0.973 107 D HN 0.375 nan 8.370 nan 0.000 0.460 108 L N 0.823 122.045 121.223 -0.001 0.000 2.083 108 L HA -0.168 4.172 4.340 0.000 0.000 0.209 108 L C 1.888 178.764 176.870 0.009 0.000 1.083 108 L CA 0.957 55.794 54.840 -0.006 0.000 0.752 108 L CB -0.303 41.739 42.059 -0.029 0.000 0.899 108 L HN -0.068 nan 8.230 nan 0.000 0.433 109 D N -0.775 119.644 120.400 0.032 0.000 2.117 109 D HA -0.173 4.467 4.640 0.000 0.000 0.197 109 D C 2.359 178.671 176.300 0.020 0.000 0.987 109 D CA 1.379 55.403 54.000 0.039 0.000 0.829 109 D CB -0.085 40.758 40.800 0.071 0.000 0.961 109 D HN 0.088 nan 8.370 nan 0.000 0.460 110 S N -0.146 115.565 115.700 0.018 0.000 2.356 110 S HA -0.093 4.377 4.470 0.000 0.000 0.223 110 S C 2.101 176.705 174.600 0.006 0.000 1.032 110 S CA 0.656 58.862 58.200 0.010 0.000 1.005 110 S CB -0.266 62.940 63.200 0.011 0.000 0.867 110 S HN 0.175 nan 8.310 nan 0.000 0.449 111 I N 1.151 121.724 120.570 0.005 0.000 2.286 111 I HA -0.167 4.003 4.170 0.000 0.000 0.248 111 I C 2.745 178.863 176.117 0.002 0.000 1.115 111 I CA 1.383 62.684 61.300 0.002 0.000 1.392 111 I CB -0.410 37.590 38.000 -0.001 0.000 1.065 111 I HN 0.362 nan 8.210 nan 0.000 0.418 112 Q N 1.360 121.162 119.800 0.003 0.000 2.119 112 Q HA -0.125 4.216 4.340 0.000 0.000 0.201 112 Q C 2.177 178.179 176.000 0.002 0.000 0.972 112 Q CA 2.029 57.834 55.803 0.003 0.000 0.847 112 Q CB -0.275 28.465 28.738 0.004 0.000 0.903 112 Q HN 0.485 nan 8.270 nan 0.000 0.433 113 A N 0.340 123.161 122.820 0.003 0.000 1.902 113 A HA -0.204 4.116 4.320 0.000 0.000 0.217 113 A C 1.998 179.583 177.584 0.002 0.000 1.181 113 A CA 1.914 53.951 52.037 0.001 0.000 0.623 113 A CB -0.742 18.259 19.000 0.000 0.000 0.818 113 A HN 0.502 nan 8.150 nan 0.000 0.443 114 E N 0.438 120.639 120.200 0.002 0.000 2.152 114 E HA -0.078 4.273 4.350 0.000 0.000 0.192 114 E C 1.624 178.226 176.600 0.002 0.000 0.983 114 E CA 1.228 57.629 56.400 0.002 0.000 0.818 114 E CB -0.536 29.165 29.700 0.002 0.000 0.758 114 E HN 0.613 nan 8.360 nan 0.000 0.467 115 I N 0.456 121.027 120.570 0.002 0.000 2.226 115 I HA -0.241 3.929 4.170 0.000 0.000 0.245 115 I C 2.048 178.166 176.117 0.002 0.000 1.100 115 I CA 1.612 62.913 61.300 0.002 0.000 1.374 115 I CB -0.417 37.584 38.000 0.001 0.000 1.057 115 I HN 0.167 nan 8.210 nan 0.000 0.413 116 T N 0.123 114.678 114.554 0.002 0.000 2.788 116 T HA -0.168 4.182 4.350 0.000 0.000 0.268 116 T C 1.904 176.606 174.700 0.003 0.000 1.044 116 T CA 1.055 63.157 62.100 0.003 0.000 1.139 116 T CB -0.105 68.764 68.868 0.003 0.000 0.867 116 T HN 0.317 nan 8.240 nan 0.000 0.454 117 Q N 0.614 120.415 119.800 0.003 0.000 2.079 117 Q HA 0.003 4.343 4.340 0.000 0.000 0.200 117 Q C 2.631 178.633 176.000 0.003 0.000 0.974 117 Q CA 0.996 56.800 55.803 0.003 0.000 0.840 117 Q CB -0.215 28.525 28.738 0.002 0.000 0.898 117 Q HN 0.343 nan 8.270 nan 0.000 0.430 118 R N 0.713 121.214 120.500 0.003 0.000 2.081 118 R HA -0.026 4.314 4.340 0.000 0.000 0.235 118 R C 2.431 178.733 176.300 0.004 0.000 1.131 118 R CA 0.830 56.931 56.100 0.003 0.000 0.960 118 R CB -0.965 29.337 30.300 0.003 0.000 0.856 118 R HN 0.301 nan 8.270 nan 0.000 0.436 119 L N 0.505 121.730 121.223 0.004 0.000 2.093 119 L HA -0.137 4.203 4.340 0.000 0.000 0.208 119 L C 1.921 178.794 176.870 0.005 0.000 1.085 119 L CA 1.261 56.104 54.840 0.005 0.000 0.755 119 L CB -0.498 41.564 42.059 0.005 0.000 0.904 119 L HN 0.317 nan 8.230 nan 0.000 0.435 120 N N -0.320 118.383 118.700 0.004 0.000 2.188 120 N HA -0.221 4.519 4.740 0.000 0.000 0.184 120 N C 1.778 177.291 175.510 0.004 0.000 1.018 120 N CA 0.792 53.845 53.050 0.004 0.000 0.858 120 N CB 0.066 38.556 38.487 0.004 0.000 0.989 120 N HN 0.227 nan 8.380 nan 0.000 0.426 121 E N 1.672 121.874 120.200 0.004 0.000 2.106 121 E HA -0.064 4.287 4.350 0.000 0.000 0.192 121 E C 1.734 178.338 176.600 0.005 0.000 0.984 121 E CA 0.898 57.300 56.400 0.004 0.000 0.806 121 E CB -0.174 29.528 29.700 0.004 0.000 0.750 121 E HN 0.329 nan 8.360 nan 0.000 0.458 122 I N 0.838 121.411 120.570 0.006 0.000 2.226 122 I HA -0.250 3.921 4.170 0.000 0.000 0.245 122 I C 1.508 177.630 176.117 0.007 0.000 1.100 122 I CA 1.438 62.742 61.300 0.007 0.000 1.374 122 I CB -0.274 37.730 38.000 0.006 0.000 1.057 122 I HN 0.114 nan 8.210 nan 0.000 0.413 123 D N 0.205 120.609 120.400 0.007 0.000 2.178 123 D HA -0.153 4.488 4.640 0.000 0.000 0.202 123 D C 2.190 178.494 176.300 0.006 0.000 0.974 123 D CA 0.826 54.830 54.000 0.007 0.000 0.841 123 D CB -0.214 40.591 40.800 0.007 0.000 0.953 123 D HN 0.245 nan 8.370 nan 0.000 0.478 124 R N 0.575 121.078 120.500 0.005 0.000 2.062 124 R HA -0.060 4.280 4.340 0.000 0.000 0.229 124 R C 2.101 178.404 176.300 0.005 0.000 1.128 124 R CA 0.704 56.806 56.100 0.003 0.000 0.960 124 R CB -0.212 30.089 30.300 0.003 0.000 0.855 124 R HN -0.019 nan 8.270 nan 0.000 0.432 125 V N 0.481 120.399 119.914 0.007 0.000 2.332 125 V HA -0.264 3.856 4.120 0.000 0.000 0.248 125 V C 2.404 178.506 176.094 0.012 0.000 1.055 125 V CA 2.182 64.488 62.300 0.010 0.000 1.038 125 V CB -0.512 31.317 31.823 0.010 0.000 0.651 125 V HN 0.449 nan 8.190 nan 0.000 0.450 126 S N 0.207 115.914 115.700 0.011 0.000 2.368 126 S HA -0.126 4.344 4.470 0.000 0.000 0.225 126 S C 1.996 176.603 174.600 0.012 0.000 1.030 126 S CA 1.810 60.017 58.200 0.012 0.000 0.999 126 S CB -0.494 62.713 63.200 0.011 0.000 0.844 126 S HN 0.647 nan 8.310 nan 0.000 0.459 127 G N -0.173 108.631 108.800 0.008 0.000 2.430 127 G HA2 -0.016 3.944 3.960 0.000 0.000 0.216 127 G HA3 -0.016 3.944 3.960 0.000 0.000 0.216 127 G C 1.443 176.346 174.900 0.005 0.000 1.146 127 G CA 0.348 45.451 45.100 0.004 0.000 0.793 127 G HN 0.616 nan 8.290 nan 0.000 0.537 128 Q N -0.152 119.652 119.800 0.006 0.000 2.396 128 Q HA 0.065 4.405 4.340 0.000 0.000 0.220 128 Q C 0.411 176.419 176.000 0.014 0.000 0.900 128 Q CA 0.087 55.894 55.803 0.006 0.000 0.925 128 Q CB 0.251 28.990 28.738 0.003 0.000 1.065 128 Q HN 0.213 nan 8.270 nan 0.000 0.535 129 T N 3.384 117.951 114.554 0.020 0.000 2.871 129 T HA 0.070 4.420 4.350 0.000 0.000 0.296 129 T C -0.058 174.669 174.700 0.045 0.000 0.998 129 T CA 0.318 62.437 62.100 0.032 0.000 1.162 129 T CB 0.205 69.092 68.868 0.032 0.000 0.947 129 T HN 0.207 nan 8.240 nan 0.000 0.536 130 Q N 1.946 121.781 119.800 0.058 0.000 2.511 130 Q HA 0.744 5.085 4.340 0.000 0.000 0.289 130 Q C -1.663 174.422 176.000 0.142 0.000 1.021 130 Q CA -1.114 54.736 55.803 0.080 0.000 0.785 130 Q CB 1.315 30.073 28.738 0.035 0.000 1.472 130 Q HN 0.542 nan 8.270 nan 0.000 0.411 131 F N 2.179 122.127 119.950 -0.004 0.000 2.671 131 F HA 0.483 5.010 4.527 -0.000 0.000 0.332 131 F C -0.237 175.559 175.800 -0.007 0.000 1.189 131 F CA -0.476 57.520 58.000 -0.007 0.000 0.988 131 F CB 1.397 40.392 39.000 -0.009 0.000 1.258 131 F HN 0.796 nan 8.300 nan 0.000 0.471 132 N N 4.122 122.487 118.700 -0.559 0.000 2.725 132 N HA -0.193 4.547 4.740 0.000 0.000 0.249 132 N C 0.863 176.294 175.510 -0.132 0.000 1.103 132 N CA 1.900 54.713 53.050 -0.395 0.000 0.707 132 N CB -1.080 37.136 38.487 -0.452 0.000 1.043 132 N HN 1.616 nan 8.380 nan 0.000 0.553 133 G N -2.956 105.796 108.800 -0.079 0.000 2.241 133 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 133 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 133 G C 0.043 174.955 174.900 0.019 0.000 0.998 133 G CA 0.161 45.247 45.100 -0.024 0.000 0.621 133 G HN 0.861 nan 8.290 nan 0.000 0.519 134 V N 2.856 122.806 119.914 0.061 0.000 2.446 134 V HA 0.268 4.388 4.120 0.000 0.000 0.276 134 V C 0.583 176.724 176.094 0.078 0.000 1.030 134 V CA -0.135 62.215 62.300 0.084 0.000 1.033 134 V CB 1.206 33.110 31.823 0.135 0.000 0.993 134 V HN 0.224 nan 8.190 nan 0.000 0.477 135 K N 5.064 125.494 120.400 0.050 0.000 2.083 135 K HA 0.091 4.411 4.320 0.000 0.000 0.246 135 K C 1.310 177.936 176.600 0.043 0.000 1.160 135 K CA -0.056 56.256 56.287 0.041 0.000 1.060 135 K CB 0.505 33.020 32.500 0.025 0.000 1.417 135 K HN 0.728 nan 8.250 nan 0.000 0.329 136 V N -0.394 119.553 119.914 0.055 0.000 2.636 136 V HA -0.219 3.901 4.120 0.000 0.000 0.258 136 V C 1.168 177.281 176.094 0.030 0.000 1.092 136 V CA 1.595 63.922 62.300 0.045 0.000 1.110 136 V CB -0.672 31.179 31.823 0.048 0.000 0.685 136 V HN 0.526 nan 8.190 nan 0.000 0.481 137 L N -0.693 120.547 121.223 0.027 0.000 3.135 137 L HA 0.570 4.911 4.340 0.000 0.000 0.279 137 L C 2.165 179.046 176.870 0.018 0.000 1.200 137 L CA 0.555 55.407 54.840 0.021 0.000 1.016 137 L CB 0.194 42.264 42.059 0.019 0.000 1.391 137 L HN 0.214 nan 8.230 nan 0.000 0.588 138 A N 0.083 122.914 122.820 0.019 0.000 2.132 138 A HA 0.143 4.463 4.320 0.000 0.000 0.213 138 A C 0.651 178.245 177.584 0.016 0.000 1.154 138 A CA 0.553 52.600 52.037 0.016 0.000 0.753 138 A CB 0.052 19.061 19.000 0.014 0.000 0.826 138 A HN 0.486 nan 8.150 nan 0.000 0.469 139 Q N -1.311 118.500 119.800 0.018 0.000 2.527 139 Q HA 0.442 4.782 4.340 0.000 0.000 0.280 139 Q C -2.167 173.844 176.000 0.018 0.000 0.977 139 Q CA -0.989 54.825 55.803 0.018 0.000 0.837 139 Q CB 0.490 29.238 28.738 0.018 0.000 1.454 139 Q HN -0.034 nan 8.270 nan 0.000 0.387 140 D N 1.923 122.332 120.400 0.016 0.000 2.358 140 D HA 0.387 5.027 4.640 0.000 0.000 0.258 140 D C -0.932 175.378 176.300 0.016 0.000 1.223 140 D CA 0.870 54.879 54.000 0.015 0.000 0.886 140 D CB 0.507 41.315 40.800 0.013 0.000 1.120 140 D HN 0.569 nan 8.370 nan 0.000 0.482 141 N N 0.542 119.252 118.700 0.016 0.000 2.647 141 N HA 0.183 4.924 4.740 0.000 0.000 0.259 141 N C -1.819 173.702 175.510 0.018 0.000 1.098 141 N CA -0.569 52.492 53.050 0.018 0.000 0.984 141 N CB 1.250 39.750 38.487 0.022 0.000 1.683 141 N HN -0.031 nan 8.380 nan 0.000 0.501 142 T N 2.928 117.492 114.554 0.017 0.000 2.743 142 T HA 0.434 4.785 4.350 0.000 0.000 0.292 142 T C -0.489 174.225 174.700 0.023 0.000 0.972 142 T CA -0.271 61.838 62.100 0.016 0.000 0.967 142 T CB 0.340 69.213 68.868 0.009 0.000 0.926 142 T HN 0.327 nan 8.240 nan 0.000 0.459 143 L N 4.707 125.948 121.223 0.031 0.000 2.264 143 L HA 0.379 4.719 4.340 0.000 0.000 0.289 143 L C 0.929 177.828 176.870 0.048 0.000 1.044 143 L CA -0.178 54.688 54.840 0.043 0.000 0.807 143 L CB 1.040 43.130 42.059 0.052 0.000 1.192 143 L HN 0.742 nan 8.230 nan 0.000 0.425 144 T N 2.889 117.470 114.554 0.045 0.000 2.744 144 T HA 0.634 4.984 4.350 0.000 0.000 0.291 144 T C -0.185 174.555 174.700 0.067 0.000 0.957 144 T CA -0.666 61.462 62.100 0.046 0.000 1.002 144 T CB 0.594 69.480 68.868 0.030 0.000 0.919 144 T HN 0.224 nan 8.240 nan 0.000 0.468 145 I N 3.077 123.705 120.570 0.098 0.000 2.382 145 I HA 0.281 4.451 4.170 0.000 0.000 0.286 145 I C 0.253 176.438 176.117 0.114 0.000 1.002 145 I CA -0.833 60.541 61.300 0.123 0.000 1.135 145 I CB 1.307 39.429 38.000 0.203 0.000 1.288 145 I HN 0.767 nan 8.210 nan 0.000 0.448 146 Q N 5.376 125.224 119.800 0.080 0.000 2.263 146 Q HA 0.140 4.480 4.340 0.000 0.000 0.270 146 Q C 0.444 176.492 176.000 0.080 0.000 1.104 146 Q CA 0.126 55.969 55.803 0.066 0.000 0.909 146 Q CB 0.722 29.489 28.738 0.048 0.000 1.214 146 Q HN 0.633 nan 8.270 nan 0.000 0.400 147 V N 1.277 121.243 119.914 0.088 0.000 3.477 147 V HA 0.594 4.714 4.120 0.000 0.000 0.297 147 V C 0.596 176.730 176.094 0.068 0.000 1.433 147 V CA 0.391 62.750 62.300 0.097 0.000 1.052 147 V CB 0.214 32.131 31.823 0.157 0.000 0.895 147 V HN 0.543 nan 8.190 nan 0.000 0.438 148 G N -0.918 107.913 108.800 0.053 0.000 2.735 148 G HA2 0.616 4.576 3.960 0.000 0.000 0.301 148 G HA3 0.616 4.576 3.960 0.000 0.000 0.301 148 G C 0.731 175.656 174.900 0.041 0.000 1.279 148 G CA -0.128 44.999 45.100 0.044 0.000 1.019 148 G HN 0.372 nan 8.290 nan 0.000 0.497 149 A N -0.503 122.343 122.820 0.043 0.000 2.014 149 A HA 0.156 4.476 4.320 0.000 0.000 0.218 149 A C 1.154 178.756 177.584 0.030 0.000 1.163 149 A CA 0.718 52.779 52.037 0.040 0.000 0.652 149 A CB -0.321 18.711 19.000 0.053 0.000 0.808 149 A HN 0.550 nan 8.150 nan 0.000 0.449 150 N N 0.192 118.909 118.700 0.028 0.000 2.525 150 N HA 0.207 4.947 4.740 0.000 0.000 0.288 150 N C -1.354 174.167 175.510 0.018 0.000 1.242 150 N CA -0.717 52.345 53.050 0.019 0.000 0.905 150 N CB 0.372 38.869 38.487 0.017 0.000 1.258 150 N HN 0.094 nan 8.380 nan 0.000 0.551 151 D N 0.007 120.415 120.400 0.013 0.000 2.488 151 D HA 0.124 4.765 4.640 0.000 0.000 0.238 151 D C 1.292 177.599 176.300 0.012 0.000 1.138 151 D CA 1.250 55.257 54.000 0.012 0.000 0.873 151 D CB 0.422 41.227 40.800 0.008 0.000 1.183 151 D HN 0.783 nan 8.370 nan 0.000 0.458 152 G N 2.635 111.443 108.800 0.013 0.000 2.189 152 G HA2 -0.338 3.623 3.960 0.000 0.000 0.267 152 G HA3 -0.338 3.623 3.960 0.000 0.000 0.267 152 G C 0.210 175.116 174.900 0.011 0.000 0.975 152 G CA 0.183 45.289 45.100 0.010 0.000 0.644 152 G HN 0.617 nan 8.290 nan 0.000 0.537 153 E N 1.880 122.089 120.200 0.016 0.000 1.856 153 E HA 0.410 4.760 4.350 0.000 0.000 0.263 153 E C 0.681 177.295 176.600 0.023 0.000 1.137 153 E CA 0.542 56.952 56.400 0.017 0.000 1.007 153 E CB 0.162 29.875 29.700 0.022 0.000 1.117 153 E HN 0.558 nan 8.360 nan 0.000 0.438 154 T N -0.968 113.594 114.554 0.014 0.000 2.865 154 T HA 0.651 5.001 4.350 0.000 0.000 0.294 154 T C -0.222 174.468 174.700 -0.017 0.000 1.119 154 T CA -0.817 61.296 62.100 0.022 0.000 1.007 154 T CB 1.313 70.197 68.868 0.026 0.000 1.225 154 T HN 0.141 nan 8.240 nan 0.000 0.515 155 I N 1.361 121.917 120.570 -0.023 0.000 2.465 155 I HA 0.414 4.585 4.170 0.000 0.000 0.291 155 I C -1.116 174.942 176.117 -0.099 0.000 1.014 155 I CA -0.901 60.296 61.300 -0.171 0.000 1.093 155 I CB 1.960 39.667 38.000 -0.487 0.000 1.267 155 I HN 0.638 nan 8.210 nan 0.000 0.431 156 D N 6.911 127.243 120.400 -0.114 0.000 2.168 156 D HA 0.518 5.158 4.640 0.000 0.000 0.246 156 D C -0.357 175.916 176.300 -0.044 0.000 1.050 156 D CA -0.034 53.939 54.000 -0.046 0.000 0.857 156 D CB 2.090 42.869 40.800 -0.034 0.000 1.169 156 D HN 0.251 nan 8.370 nan 0.000 0.453 157 I N 1.935 122.514 120.570 0.015 0.000 2.354 157 I HA 0.150 4.320 4.170 0.000 0.000 0.286 157 I C -0.308 175.819 176.117 0.017 0.000 1.007 157 I CA -0.723 60.594 61.300 0.028 0.000 1.167 157 I CB 1.147 39.194 38.000 0.077 0.000 1.320 157 I HN 0.023 nan 8.210 nan 0.000 0.458 158 D N 8.489 128.892 120.400 0.004 0.000 2.374 158 D HA 0.297 4.937 4.640 0.000 0.000 0.240 158 D C -0.084 176.221 176.300 0.009 0.000 1.229 158 D CA 0.014 54.017 54.000 0.005 0.000 0.895 158 D CB 1.289 42.088 40.800 -0.003 0.000 1.046 158 D HN 0.325 nan 8.370 nan 0.000 0.498 159 L N 2.737 123.968 121.223 0.014 0.000 2.350 159 L HA 0.322 4.662 4.340 0.000 0.000 0.275 159 L C 0.742 177.621 176.870 0.014 0.000 1.099 159 L CA -0.499 54.350 54.840 0.015 0.000 0.808 159 L CB 0.835 42.907 42.059 0.021 0.000 1.149 159 L HN -0.039 nan 8.230 nan 0.000 0.442 160 K N 2.329 122.737 120.400 0.013 0.000 2.328 160 K HA 0.302 4.622 4.320 0.000 0.000 0.246 160 K C -0.919 175.689 176.600 0.014 0.000 0.955 160 K CA -0.752 55.542 56.287 0.012 0.000 0.817 160 K CB 2.139 34.644 32.500 0.009 0.000 1.208 160 K HN 0.486 nan 8.250 nan 0.000 0.432 161 Q N 2.810 122.618 119.800 0.014 0.000 2.307 161 Q HA 0.184 4.525 4.340 0.000 0.000 0.261 161 Q C -0.793 175.215 176.000 0.013 0.000 1.051 161 Q CA -0.088 55.723 55.803 0.014 0.000 0.911 161 Q CB 0.386 29.133 28.738 0.015 0.000 1.227 161 Q HN 0.346 nan 8.270 nan 0.000 0.418 162 I N 5.360 125.937 120.570 0.013 0.000 2.382 162 I HA 0.328 4.498 4.170 0.000 0.000 0.285 162 I C -0.675 175.449 176.117 0.011 0.000 1.007 162 I CA -0.555 60.752 61.300 0.011 0.000 1.142 162 I CB 0.500 38.506 38.000 0.010 0.000 1.289 162 I HN 0.732 nan 8.210 nan 0.000 0.453 163 N N 2.472 121.178 118.700 0.011 0.000 3.039 163 N HA 0.286 5.026 4.740 0.000 0.000 0.257 163 N C 0.256 175.773 175.510 0.011 0.000 1.497 163 N CA -0.737 52.319 53.050 0.011 0.000 0.861 163 N CB 0.447 38.941 38.487 0.012 0.000 1.479 163 N HN 0.059 nan 8.380 nan 0.000 0.547 164 S N -0.830 114.876 115.700 0.010 0.000 2.374 164 S HA -0.206 4.264 4.470 0.000 0.000 0.227 164 S C 1.316 175.923 174.600 0.011 0.000 1.037 164 S CA 1.374 59.579 58.200 0.010 0.000 1.024 164 S CB -0.364 62.842 63.200 0.009 0.000 0.861 164 S HN 0.611 nan 8.310 nan 0.000 0.456 165 Q N 0.928 120.737 119.800 0.014 0.000 2.049 165 Q HA -0.109 4.231 4.340 0.000 0.000 0.198 165 Q C 2.411 178.419 176.000 0.014 0.000 0.971 165 Q CA 2.067 57.880 55.803 0.016 0.000 0.833 165 Q CB -0.783 27.968 28.738 0.022 0.000 0.896 165 Q HN 0.718 nan 8.270 nan 0.000 0.434 166 T N -1.372 113.190 114.554 0.014 0.000 2.962 166 T HA -0.040 4.310 4.350 0.000 0.000 0.270 166 T C 1.897 176.602 174.700 0.010 0.000 1.088 166 T CA 0.818 62.925 62.100 0.012 0.000 1.127 166 T CB -0.252 68.623 68.868 0.013 0.000 0.883 166 T HN 0.250 nan 8.240 nan 0.000 0.493 167 L N 0.592 121.820 121.223 0.009 0.000 2.558 167 L HA 0.329 4.669 4.340 0.000 0.000 0.225 167 L C 1.887 178.760 176.870 0.006 0.000 1.128 167 L CA 0.390 55.234 54.840 0.007 0.000 0.868 167 L CB -0.597 41.466 42.059 0.007 0.000 1.006 167 L HN 0.596 nan 8.230 nan 0.000 0.454 168 G N 0.801 109.605 108.800 0.007 0.000 2.225 168 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 168 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 168 G C 0.376 175.279 174.900 0.005 0.000 1.060 168 G CA 0.220 45.324 45.100 0.006 0.000 0.833 168 G HN 0.374 nan 8.290 nan 0.000 0.498 169 L N 0.071 121.297 121.223 0.006 0.000 3.184 169 L HA 0.201 4.541 4.340 0.000 0.000 0.283 169 L C 1.876 178.749 176.870 0.006 0.000 1.218 169 L CA 0.339 55.182 54.840 0.005 0.000 1.028 169 L CB 0.244 42.306 42.059 0.004 0.000 1.400 169 L HN 0.302 nan 8.230 nan 0.000 0.591 170 D N -0.185 120.220 120.400 0.008 0.000 2.221 170 D HA -0.183 4.457 4.640 0.000 0.000 0.204 170 D C 1.290 177.596 176.300 0.010 0.000 0.982 170 D CA 1.775 55.781 54.000 0.011 0.000 0.857 170 D CB -0.203 40.607 40.800 0.016 0.000 0.934 170 D HN 0.363 nan 8.370 nan 0.000 0.475 171 T N -2.136 112.422 114.554 0.006 0.000 3.296 171 T HA 0.284 4.634 4.350 0.000 0.000 0.285 171 T C 0.370 175.071 174.700 0.000 0.000 1.014 171 T CA -0.839 61.263 62.100 0.003 0.000 0.920 171 T CB -0.498 68.369 68.868 -0.002 0.000 1.143 171 T HN 0.032 nan 8.240 nan 0.000 0.522 172 L N 2.960 124.184 121.223 0.001 0.000 2.562 172 L HA 0.417 4.757 4.340 0.000 0.000 0.271 172 L C -0.243 176.626 176.870 -0.001 0.000 1.167 172 L CA 0.441 55.280 54.840 -0.000 0.000 0.917 172 L CB -0.159 41.900 42.059 0.000 0.000 1.187 172 L HN 0.410 nan 8.230 nan 0.000 0.482 173 N N 3.585 122.283 118.700 -0.003 0.000 2.287 173 N HA 0.307 5.047 4.740 0.000 0.000 0.289 173 N C -0.058 175.448 175.510 -0.007 0.000 1.066 173 N CA -0.131 52.917 53.050 -0.004 0.000 0.841 173 N CB 2.179 40.664 38.487 -0.004 0.000 1.599 173 N HN 0.459 nan 8.380 nan 0.000 0.476 174 V N -0.130 119.780 119.914 -0.007 0.000 3.477 174 V HA 0.345 4.465 4.120 0.000 0.000 0.297 174 V C 0.650 176.734 176.094 -0.017 0.000 1.433 174 V CA -0.096 62.197 62.300 -0.012 0.000 1.052 174 V CB -0.151 31.666 31.823 -0.010 0.000 0.895 174 V HN 0.511 nan 8.190 nan 0.000 0.438 175 Q N 1.247 121.039 119.800 -0.013 0.000 2.368 175 Q HA 0.504 4.844 4.340 0.000 0.000 0.237 175 Q C -0.600 175.379 176.000 -0.035 0.000 0.987 175 Q CA 0.146 55.938 55.803 -0.018 0.000 0.896 175 Q CB 0.906 29.647 28.738 0.005 0.000 1.241 175 Q HN 0.614 nan 8.270 nan 0.000 0.485 176 Q N 0.481 120.239 119.800 -0.070 0.000 2.387 176 Q HA 0.346 4.687 4.340 0.000 0.000 0.273 176 Q C -1.089 174.848 176.000 -0.105 0.000 1.089 176 Q CA -0.894 54.853 55.803 -0.093 0.000 0.824 176 Q CB 1.986 30.646 28.738 -0.129 0.000 1.367 176 Q HN 0.261 nan 8.270 nan 0.000 0.443 177 K N 1.488 121.854 120.400 -0.057 0.000 2.350 177 K HA 0.158 4.478 4.320 0.000 0.000 0.279 177 K C -0.861 175.727 176.600 -0.020 0.000 1.027 177 K CA 0.170 56.463 56.287 0.010 0.000 0.969 177 K CB 0.398 32.916 32.500 0.030 0.000 0.954 177 K HN 0.455 nan 8.250 nan 0.000 0.474 178 Y N 1.168 121.478 120.300 0.016 0.000 2.335 178 Y HA 0.116 4.666 4.550 0.000 0.000 0.323 178 Y C 0.830 176.777 175.900 0.079 0.000 1.224 178 Y CA -0.278 57.854 58.100 0.053 0.000 1.241 178 Y CB 0.983 39.494 38.460 0.086 0.000 1.235 178 Y HN 0.398 nan 8.280 nan 0.000 0.492 179 K N 2.313 122.850 120.400 0.228 0.000 2.338 179 K HA 0.333 4.653 4.320 0.000 0.000 0.290 179 K C -1.298 175.394 176.600 0.153 0.000 1.069 179 K CA -0.192 56.181 56.287 0.143 0.000 0.941 179 K CB 0.135 32.688 32.500 0.088 0.000 1.023 179 K HN 0.474 nan 8.250 nan 0.000 0.477 180 V N 4.096 124.084 119.914 0.123 0.000 2.546 180 V HA 0.257 4.377 4.120 0.000 0.000 0.284 180 V C 0.068 176.122 176.094 -0.067 0.000 1.050 180 V CA -0.241 62.070 62.300 0.017 0.000 0.981 180 V CB 1.064 32.915 31.823 0.048 0.000 0.990 180 V HN 1.004 nan 8.190 nan 0.000 0.474 181 S N 2.714 118.282 115.700 -0.220 0.000 2.625 181 S HA 0.871 5.341 4.470 0.000 0.000 0.271 181 S C -1.370 173.098 174.600 -0.221 0.000 1.161 181 S CA -0.795 57.325 58.200 -0.132 0.000 0.820 181 S CB 2.573 65.725 63.200 -0.080 0.000 1.137 181 S HN 0.916 nan 8.310 nan 0.000 0.470 182 D N -1.311 119.042 120.400 -0.077 0.000 2.615 182 D HA 0.714 5.354 4.640 0.000 0.000 0.267 182 D C -1.268 175.022 176.300 -0.017 0.000 1.236 182 D CA -0.502 53.461 54.000 -0.063 0.000 0.839 182 D CB 1.505 42.348 40.800 0.071 0.000 1.380 182 D HN 0.853 nan 8.370 nan 0.000 0.433 183 T N -2.341 112.203 114.554 -0.017 0.000 2.952 183 T HA 0.730 5.080 4.350 0.000 0.000 0.305 183 T C -0.136 174.567 174.700 0.004 0.000 1.064 183 T CA -0.858 61.238 62.100 -0.006 0.000 1.008 183 T CB 1.316 70.172 68.868 -0.021 0.000 1.078 183 T HN 0.851 nan 8.240 nan 0.000 0.459 184 A N 1.801 124.628 122.820 0.011 0.000 2.540 184 A HA 0.588 4.908 4.320 0.000 0.000 0.239 184 A C 0.738 178.325 177.584 0.005 0.000 1.061 184 A CA -0.113 51.931 52.037 0.013 0.000 0.758 184 A CB -0.554 18.452 19.000 0.010 0.000 0.991 184 A HN 1.722 nan 8.150 nan 0.000 0.502 185 A N 2.905 125.729 122.820 0.007 0.000 2.431 185 A HA 0.556 4.876 4.320 0.000 0.000 0.318 185 A C 0.474 178.057 177.584 -0.002 0.000 1.330 185 A CA 0.093 52.130 52.037 0.001 0.000 0.804 185 A CB -0.109 18.892 19.000 0.002 0.000 1.135 185 A HN 1.511 nan 8.150 nan 0.000 0.483 186 T N 0.906 115.456 114.554 -0.007 0.000 3.842 186 T HA 0.344 4.694 4.350 0.000 0.000 0.267 186 T C 0.275 174.961 174.700 -0.023 0.000 1.173 186 T CA -0.305 61.786 62.100 -0.015 0.000 1.142 186 T CB -1.121 67.738 68.868 -0.015 0.000 1.191 186 T HN 0.367 nan 8.240 nan 0.000 0.895 187 V N 4.384 124.284 119.914 -0.024 0.000 2.694 187 V HA 0.193 4.314 4.120 0.000 0.000 0.306 187 V C 1.545 177.608 176.094 -0.053 0.000 1.054 187 V CA 0.020 62.303 62.300 -0.029 0.000 1.161 187 V CB -0.138 31.672 31.823 -0.022 0.000 0.916 187 V HN 1.016 nan 8.190 nan 0.000 0.490 188 T N 1.930 116.456 114.554 -0.046 0.000 2.849 188 T HA 0.733 5.083 4.350 0.000 0.000 0.276 188 T C 0.493 175.148 174.700 -0.075 0.000 0.971 188 T CA 0.148 62.211 62.100 -0.062 0.000 0.949 188 T CB 1.376 70.229 68.868 -0.024 0.000 1.093 188 T HN 2.029 nan 8.240 nan 0.000 0.545 189 G N -0.146 108.612 108.800 -0.070 0.000 2.877 189 G HA2 -0.032 3.928 3.960 0.000 0.000 0.279 189 G HA3 -0.032 3.928 3.960 0.000 0.000 0.279 189 G C -1.223 173.598 174.900 -0.130 0.000 1.431 189 G CA -0.256 44.849 45.100 0.009 0.000 0.883 189 G HN 0.950 nan 8.290 nan 0.000 0.547 190 Y N -0.694 119.639 120.300 0.054 0.000 2.633 190 Y HA 0.777 5.328 4.550 0.000 0.000 0.339 190 Y C 0.794 176.676 175.900 -0.029 0.000 1.045 190 Y CA -0.047 58.059 58.100 0.009 0.000 1.098 190 Y CB 2.129 40.572 38.460 -0.028 0.000 1.296 190 Y HN 1.323 nan 8.280 nan 0.000 0.494 191 A N 0.645 123.536 122.820 0.120 0.000 2.515 191 A HA 0.596 4.916 4.320 0.000 0.000 0.296 191 A C -1.545 176.044 177.584 0.008 0.000 1.094 191 A CA -0.843 51.220 52.037 0.043 0.000 0.718 191 A CB 1.064 20.080 19.000 0.027 0.000 1.307 191 A HN 0.694 nan 8.150 nan 0.000 0.408 192 D N 0.806 121.198 120.400 -0.014 0.000 2.253 192 D HA 0.508 5.148 4.640 0.000 0.000 0.249 192 D C 0.464 176.758 176.300 -0.009 0.000 1.049 192 D CA 0.238 54.221 54.000 -0.028 0.000 0.929 192 D CB 1.292 42.070 40.800 -0.036 0.000 1.176 192 D HN 0.579 nan 8.370 nan 0.000 0.437 193 T N -2.086 112.463 114.554 -0.008 0.000 2.898 193 T HA 0.299 4.649 4.350 0.000 0.000 0.283 193 T C 1.092 175.790 174.700 -0.004 0.000 1.059 193 T CA -0.444 61.655 62.100 -0.002 0.000 0.958 193 T CB 0.292 69.161 68.868 0.003 0.000 1.594 193 T HN 0.342 nan 8.240 nan 0.000 0.598 194 T N 0.355 114.907 114.554 -0.003 0.000 3.065 194 T HA 0.313 4.663 4.350 0.000 0.000 0.252 194 T C 0.697 175.394 174.700 -0.005 0.000 1.099 194 T CA -0.049 62.049 62.100 -0.004 0.000 1.063 194 T CB -0.466 68.401 68.868 -0.003 0.000 0.948 194 T HN 0.442 nan 8.240 nan 0.000 0.506 195 I N 2.804 123.371 120.570 -0.006 0.000 2.483 195 I HA 0.250 4.420 4.170 0.000 0.000 0.291 195 I C 0.604 176.713 176.117 -0.013 0.000 1.112 195 I CA -0.639 60.655 61.300 -0.010 0.000 1.350 195 I CB 0.151 38.144 38.000 -0.012 0.000 1.419 195 I HN 0.076 nan 8.210 nan 0.000 0.523 196 A N 7.928 130.741 122.820 -0.012 0.000 2.362 196 A HA 0.444 4.764 4.320 0.000 0.000 0.276 196 A C 0.174 177.748 177.584 -0.017 0.000 1.153 196 A CA -0.571 51.459 52.037 -0.011 0.000 0.813 196 A CB 0.205 19.200 19.000 -0.007 0.000 1.081 196 A HN 0.738 nan 8.150 nan 0.000 0.507 197 L N 2.737 123.949 121.223 -0.018 0.000 2.698 197 L HA -0.025 4.315 4.340 0.000 0.000 0.272 197 L C 0.063 176.920 176.870 -0.022 0.000 1.154 197 L CA 0.018 54.840 54.840 -0.030 0.000 0.964 197 L CB -0.245 41.803 42.059 -0.019 0.000 1.272 197 L HN 0.674 nan 8.230 nan 0.000 0.483 198 D N 3.503 123.888 120.400 -0.024 0.000 2.393 198 D HA 0.061 4.701 4.640 0.000 0.000 0.232 198 D C 0.868 177.169 176.300 0.001 0.000 1.192 198 D CA 0.057 54.050 54.000 -0.010 0.000 0.882 198 D CB 0.504 41.299 40.800 -0.010 0.000 1.038 198 D HN 0.387 nan 8.370 nan 0.000 0.499 199 N N 1.420 120.124 118.700 0.007 0.000 2.424 199 N HA -0.106 4.634 4.740 0.000 0.000 0.178 199 N C 1.564 177.116 175.510 0.070 0.000 1.060 199 N CA 0.250 53.316 53.050 0.025 0.000 0.901 199 N CB 0.315 38.792 38.487 -0.016 0.000 0.979 199 N HN 0.398 nan 8.380 nan 0.000 0.451 200 S N 0.945 116.674 115.700 0.047 0.000 2.402 200 S HA -0.178 4.292 4.470 0.000 0.000 0.233 200 S C 2.056 176.694 174.600 0.063 0.000 1.030 200 S CA 1.804 60.035 58.200 0.050 0.000 1.003 200 S CB -1.030 62.185 63.200 0.025 0.000 0.813 200 S HN 0.394 nan 8.310 nan 0.000 0.477 201 T N -1.776 112.814 114.554 0.059 0.000 3.160 201 T HA 0.144 4.495 4.350 0.000 0.000 0.257 201 T C 1.143 175.877 174.700 0.057 0.000 1.147 201 T CA 0.320 62.444 62.100 0.040 0.000 1.064 201 T CB -0.682 68.198 68.868 0.020 0.000 0.949 201 T HN 0.396 nan 8.240 nan 0.000 0.526 202 F N 3.569 123.496 119.950 -0.039 0.000 2.084 202 F HA 0.008 4.536 4.527 0.000 0.000 0.296 202 F C 2.307 178.072 175.800 -0.057 0.000 1.111 202 F CA 1.559 59.530 58.000 -0.048 0.000 1.224 202 F CB -0.279 38.696 39.000 -0.043 0.000 0.991 202 F HN 0.165 nan 8.300 nan 0.000 0.471 203 K N 0.618 120.973 120.400 -0.075 0.000 2.286 203 K HA -0.108 4.212 4.320 0.000 0.000 0.203 203 K C 1.616 178.080 176.600 -0.228 0.000 1.045 203 K CA 1.523 57.699 56.287 -0.186 0.000 0.935 203 K CB -0.565 31.943 32.500 0.013 0.000 0.737 203 K HN 0.289 nan 8.250 nan 0.000 0.460 204 A N 0.894 123.605 122.820 -0.182 0.000 2.267 204 A HA 0.068 4.389 4.320 0.000 0.000 0.213 204 A C 1.839 179.317 177.584 -0.177 0.000 1.192 204 A CA 0.453 52.404 52.037 -0.143 0.000 0.851 204 A CB -0.036 18.913 19.000 -0.086 0.000 0.881 204 A HN 0.490 nan 8.150 nan 0.000 0.494 205 S N -1.520 114.022 115.700 -0.263 0.000 2.524 205 S HA 0.467 4.937 4.470 0.000 0.000 0.215 205 S C 1.058 175.447 174.600 -0.351 0.000 0.986 205 S CA 0.557 58.606 58.200 -0.252 0.000 0.911 205 S CB 0.226 63.293 63.200 -0.222 0.000 0.805 205 S HN 0.783 nan 8.310 nan 0.000 0.501 206 A N 1.666 124.188 122.820 -0.497 0.000 2.701 206 A HA 0.444 4.764 4.320 0.000 0.000 0.297 206 A C 1.514 178.909 177.584 -0.314 0.000 1.197 206 A CA 0.177 51.900 52.037 -0.525 0.000 0.963 206 A CB -0.668 17.754 19.000 -0.963 0.000 1.175 206 A HN 0.508 nan 8.150 nan 0.000 0.531 207 T N -3.527 110.896 114.554 -0.218 0.000 3.023 207 T HA 0.016 4.366 4.350 0.000 0.000 0.266 207 T C 1.674 176.309 174.700 -0.108 0.000 1.093 207 T CA 1.186 63.203 62.100 -0.139 0.000 1.129 207 T CB -0.192 68.612 68.868 -0.105 0.000 0.899 207 T HN 0.415 nan 8.240 nan 0.000 0.491 208 G N 0.821 109.553 108.800 -0.113 0.000 2.776 208 G HA2 0.198 4.158 3.960 0.000 0.000 0.209 208 G HA3 0.198 4.158 3.960 0.000 0.000 0.209 208 G C 1.181 176.043 174.900 -0.063 0.000 1.145 208 G CA -0.011 45.044 45.100 -0.075 0.000 0.791 208 G HN 0.510 nan 8.290 nan 0.000 0.530 209 L N -0.669 120.501 121.223 -0.090 0.000 2.513 209 L HA 0.296 4.637 4.340 0.000 0.000 0.222 209 L C 1.839 178.687 176.870 -0.038 0.000 1.096 209 L CA 0.370 55.174 54.840 -0.061 0.000 0.857 209 L CB -0.182 41.808 42.059 -0.115 0.000 1.026 209 L HN 0.370 nan 8.230 nan 0.000 0.469 210 G N 0.047 108.817 108.800 -0.051 0.000 2.562 210 G HA2 0.026 3.986 3.960 0.000 0.000 0.250 210 G HA3 0.026 3.986 3.960 0.000 0.000 0.250 210 G C 0.443 175.328 174.900 -0.026 0.000 1.269 210 G CA -0.288 44.791 45.100 -0.035 0.000 0.919 210 G HN 0.860 nan 8.290 nan 0.000 0.574 211 G N -3.450 105.341 108.800 -0.014 0.000 2.542 211 G HA2 0.157 4.117 3.960 0.000 0.000 0.235 211 G HA3 0.157 4.117 3.960 0.000 0.000 0.235 211 G C 0.922 175.815 174.900 -0.011 0.000 1.286 211 G CA 1.339 46.435 45.100 -0.007 0.000 0.904 211 G HN 2.048 nan 8.290 nan 0.000 0.577 212 T N -0.428 114.122 114.554 -0.007 0.000 3.004 212 T HA 0.377 4.727 4.350 0.000 0.000 0.243 212 T C 0.505 175.200 174.700 -0.008 0.000 1.020 212 T CA 1.748 63.843 62.100 -0.007 0.000 1.145 212 T CB 0.054 68.921 68.868 -0.002 0.000 0.876 212 T HN 0.741 nan 8.240 nan 0.000 0.449 213 D N 0.856 121.255 120.400 -0.002 0.000 2.947 213 D HA 0.291 4.931 4.640 0.000 0.000 0.224 213 D C -1.614 174.699 176.300 0.022 0.000 1.230 213 D CA -0.685 53.318 54.000 0.006 0.000 0.871 213 D CB 1.207 42.016 40.800 0.014 0.000 1.671 213 D HN -0.095 nan 8.370 nan 0.000 0.507 214 Q N 3.112 122.933 119.800 0.035 0.000 2.357 214 Q HA 0.367 4.707 4.340 0.000 0.000 0.266 214 Q C -0.938 175.221 176.000 0.267 0.000 1.021 214 Q CA -0.806 55.062 55.803 0.108 0.000 0.784 214 Q CB 1.754 30.490 28.738 -0.003 0.000 1.243 214 Q HN 0.487 nan 8.270 nan 0.000 0.465 215 K N 2.149 122.674 120.400 0.209 0.000 2.422 215 K HA 0.547 4.868 4.320 0.000 0.000 0.251 215 K C -0.806 175.757 176.600 -0.062 0.000 0.933 215 K CA -0.858 55.504 56.287 0.126 0.000 0.798 215 K CB 1.737 34.272 32.500 0.059 0.000 1.238 215 K HN 0.509 nan 8.250 nan 0.000 0.428 216 I N 2.713 123.115 120.570 -0.279 0.000 2.452 216 I HA 0.003 4.173 4.170 0.000 0.000 0.287 216 I C -0.408 175.618 176.117 -0.152 0.000 1.079 216 I CA -0.309 60.778 61.300 -0.355 0.000 1.387 216 I CB 0.546 38.252 38.000 -0.492 0.000 1.404 216 I HN 0.442 nan 8.210 nan 0.000 0.522 217 D N 7.561 127.898 120.400 -0.104 0.000 2.422 217 D HA 0.392 5.032 4.640 0.000 0.000 0.227 217 D C 0.746 177.031 176.300 -0.025 0.000 1.190 217 D CA 0.512 54.481 54.000 -0.052 0.000 0.905 217 D CB 0.875 41.648 40.800 -0.044 0.000 1.034 217 D HN 0.875 nan 8.370 nan 0.000 0.507 218 G N 3.073 111.860 108.800 -0.021 0.000 2.508 218 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 218 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 218 G C -0.662 174.240 174.900 0.005 0.000 1.287 218 G CA -0.790 44.310 45.100 0.001 0.000 0.916 218 G HN 0.412 nan 8.290 nan 0.000 0.574 219 D N 0.032 120.449 120.400 0.028 0.000 2.283 219 D HA 0.581 5.222 4.640 0.000 0.000 0.248 219 D C 0.617 176.960 176.300 0.072 0.000 1.072 219 D CA -0.348 53.676 54.000 0.041 0.000 0.929 219 D CB 1.184 42.012 40.800 0.047 0.000 1.182 219 D HN 0.367 nan 8.370 nan 0.000 0.433 220 L N 1.981 123.258 121.223 0.089 0.000 2.426 220 L HA 0.136 4.477 4.340 0.000 0.000 0.271 220 L C 0.343 177.325 176.870 0.187 0.000 1.169 220 L CA 0.297 55.227 54.840 0.150 0.000 0.836 220 L CB 0.236 42.405 42.059 0.184 0.000 1.112 220 L HN 0.142 nan 8.230 nan 0.000 0.465 221 K N 3.526 124.054 120.400 0.214 0.000 2.234 221 K HA 0.375 4.695 4.320 0.000 0.000 0.277 221 K C -0.681 176.051 176.600 0.221 0.000 1.038 221 K CA -0.093 56.300 56.287 0.175 0.000 0.888 221 K CB 0.736 33.296 32.500 0.099 0.000 1.091 221 K HN 0.242 nan 8.250 nan 0.000 0.467 222 F N 1.901 121.830 119.950 -0.035 0.000 2.377 222 F HA 0.342 4.869 4.527 0.000 0.000 0.328 222 F C -0.141 175.562 175.800 -0.160 0.000 1.094 222 F CA -0.702 57.157 58.000 -0.234 0.000 1.093 222 F CB 1.153 39.902 39.000 -0.419 0.000 1.214 222 F HN 0.441 nan 8.300 nan 0.000 0.518 223 D N 3.539 123.176 120.400 -1.272 0.000 2.446 223 D HA 0.128 4.768 4.640 0.000 0.000 0.251 223 D C -0.060 175.563 176.300 -1.128 0.000 1.137 223 D CA -0.359 53.153 54.000 -0.813 0.000 0.890 223 D CB 0.680 41.270 40.800 -0.350 0.000 1.071 223 D HN 0.621 nan 8.370 nan 0.000 0.528 224 D N 1.356 121.404 120.400 -0.587 0.000 2.371 224 D HA -0.081 4.559 4.640 0.000 0.000 0.234 224 D C 1.060 177.388 176.300 0.047 0.000 1.049 224 D CA 0.384 54.310 54.000 -0.124 0.000 0.907 224 D CB 0.234 41.200 40.800 0.276 0.000 0.891 224 D HN 0.179 nan 8.370 nan 0.000 0.531 225 T N -1.178 113.317 114.554 -0.098 0.000 3.040 225 T HA 0.005 4.355 4.350 0.000 0.000 0.252 225 T C 1.594 176.284 174.700 -0.016 0.000 1.064 225 T CA 1.548 63.634 62.100 -0.024 0.000 1.110 225 T CB 0.187 69.024 68.868 -0.051 0.000 0.921 225 T HN 0.484 nan 8.240 nan 0.000 0.480 226 T N -2.873 111.621 114.554 -0.100 0.000 2.958 226 T HA 0.426 4.776 4.350 0.000 0.000 0.256 226 T C 1.690 176.346 174.700 -0.073 0.000 0.983 226 T CA 0.860 62.926 62.100 -0.055 0.000 0.924 226 T CB 0.365 69.209 68.868 -0.041 0.000 1.136 226 T HN 0.367 nan 8.240 nan 0.000 0.506 227 G N 1.782 110.390 108.800 -0.319 0.000 2.159 227 G HA2 -0.238 3.722 3.960 0.000 0.000 0.256 227 G HA3 -0.238 3.722 3.960 0.000 0.000 0.256 227 G C -0.115 174.620 174.900 -0.275 0.000 0.977 227 G CA 0.190 45.113 45.100 -0.296 0.000 0.652 227 G HN 0.681 nan 8.290 nan 0.000 0.531 228 K N -0.265 119.900 120.400 -0.392 0.000 2.143 228 K HA 0.609 4.929 4.320 0.000 0.000 0.272 228 K C -0.528 175.831 176.600 -0.401 0.000 1.001 228 K CA -0.606 55.523 56.287 -0.264 0.000 0.915 228 K CB 0.775 33.094 32.500 -0.302 0.000 1.047 228 K HN 0.186 nan 8.250 nan 0.000 0.458 229 Y N 1.103 121.206 120.300 -0.329 0.000 2.420 229 Y HA 0.384 4.935 4.550 0.000 0.000 0.334 229 Y C -0.467 175.193 175.900 -0.400 0.000 1.094 229 Y CA -0.752 57.266 58.100 -0.136 0.000 1.126 229 Y CB 0.890 39.379 38.460 0.050 0.000 1.217 229 Y HN 0.410 nan 8.280 nan 0.000 0.462 230 Y N 0.004 120.423 120.300 0.198 0.000 2.605 230 Y HA 0.832 5.382 4.550 0.000 0.000 0.343 230 Y C -0.420 175.599 175.900 0.198 0.000 1.036 230 Y CA -1.549 56.655 58.100 0.173 0.000 1.065 230 Y CB 2.084 40.597 38.460 0.088 0.000 1.288 230 Y HN 0.641 nan 8.280 nan 0.000 0.481 231 A N 1.581 124.643 122.820 0.404 0.000 2.455 231 A HA 0.550 4.870 4.320 0.000 0.000 0.300 231 A C -1.426 176.299 177.584 0.235 0.000 1.040 231 A CA -1.047 51.137 52.037 0.245 0.000 0.697 231 A CB 1.601 20.602 19.000 0.002 0.000 1.265 231 A HN 0.646 nan 8.150 nan 0.000 0.407 232 K N 1.805 122.258 120.400 0.088 0.000 2.339 232 K HA 0.504 4.824 4.320 0.000 0.000 0.286 232 K C -1.196 175.329 176.600 -0.124 0.000 1.050 232 K CA -0.018 56.126 56.287 -0.238 0.000 0.956 232 K CB 0.568 32.965 32.500 -0.173 0.000 0.990 232 K HN 0.448 nan 8.250 nan 0.000 0.475 233 V N 3.746 123.628 119.914 -0.055 0.000 2.483 233 V HA 0.182 4.303 4.120 0.000 0.000 0.297 233 V C -0.404 175.720 176.094 0.050 0.000 1.027 233 V CA -0.840 61.482 62.300 0.037 0.000 0.855 233 V CB 1.860 33.804 31.823 0.201 0.000 0.995 233 V HN 0.782 nan 8.190 nan 0.000 0.424 234 T N 4.595 119.165 114.554 0.025 0.000 2.753 234 T HA 0.379 4.729 4.350 0.000 0.000 0.297 234 T C -0.080 174.652 174.700 0.052 0.000 0.981 234 T CA -0.174 61.943 62.100 0.029 0.000 0.956 234 T CB 0.989 69.861 68.868 0.008 0.000 0.936 234 T HN 0.374 nan 8.240 nan 0.000 0.463 235 V N 5.188 125.135 119.914 0.055 0.000 2.270 235 V HA 0.185 4.305 4.120 0.000 0.000 0.263 235 V C 0.810 176.921 176.094 0.028 0.000 1.066 235 V CA -0.773 61.553 62.300 0.043 0.000 0.857 235 V CB 0.282 32.130 31.823 0.041 0.000 1.099 235 V HN 0.888 nan 8.190 nan 0.000 0.476 236 T N 4.168 118.736 114.554 0.022 0.000 2.765 236 T HA 0.401 4.751 4.350 0.000 0.000 0.284 236 T C 1.321 176.027 174.700 0.010 0.000 0.946 236 T CA 1.112 63.221 62.100 0.015 0.000 1.185 236 T CB 0.446 69.321 68.868 0.013 0.000 0.887 236 T HN 1.200 nan 8.240 nan 0.000 0.532 237 G N 2.890 111.696 108.800 0.010 0.000 2.259 237 G HA2 -0.130 3.830 3.960 0.000 0.000 0.217 237 G HA3 -0.130 3.830 3.960 0.000 0.000 0.217 237 G C 0.467 175.372 174.900 0.009 0.000 1.001 237 G CA -0.299 44.805 45.100 0.007 0.000 0.627 237 G HN 1.073 nan 8.290 nan 0.000 0.501 238 G N 0.118 108.926 108.800 0.014 0.000 2.537 238 G HA2 0.624 4.584 3.960 0.000 0.000 0.273 238 G HA3 0.624 4.584 3.960 0.000 0.000 0.273 238 G C 0.243 175.156 174.900 0.022 0.000 1.189 238 G CA 0.753 45.865 45.100 0.019 0.000 0.881 238 G HN 1.253 nan 8.290 nan 0.000 0.535 239 T N -1.962 112.606 114.554 0.024 0.000 2.788 239 T HA 0.505 4.855 4.350 0.000 0.000 0.296 239 T C 0.949 175.667 174.700 0.030 0.000 1.009 239 T CA 0.266 62.380 62.100 0.023 0.000 0.949 239 T CB 1.058 69.936 68.868 0.017 0.000 0.946 239 T HN 2.050 nan 8.240 nan 0.000 0.453 240 G N 3.002 111.821 108.800 0.032 0.000 2.176 240 G HA2 -0.241 3.719 3.960 0.000 0.000 0.252 240 G HA3 -0.241 3.719 3.960 0.000 0.000 0.252 240 G C 0.775 175.712 174.900 0.061 0.000 1.024 240 G CA 0.016 45.137 45.100 0.036 0.000 0.755 240 G HN 0.632 nan 8.290 nan 0.000 0.507 241 K N -0.160 120.289 120.400 0.081 0.000 2.355 241 K HA 0.164 4.484 4.320 0.000 0.000 0.198 241 K C 0.277 177.003 176.600 0.209 0.000 1.039 241 K CA 0.019 56.397 56.287 0.151 0.000 1.075 241 K CB 0.445 33.017 32.500 0.120 0.000 0.870 241 K HN 0.417 nan 8.250 nan 0.000 0.540 242 D N 0.775 121.245 120.400 0.117 0.000 2.304 242 D HA 0.480 5.120 4.640 0.000 0.000 0.250 242 D C 0.765 177.084 176.300 0.031 0.000 1.107 242 D CA 0.569 54.625 54.000 0.092 0.000 0.885 242 D CB 1.344 42.161 40.800 0.029 0.000 1.192 242 D HN 0.235 nan 8.370 nan 0.000 0.436 243 G N 0.475 109.261 108.800 -0.024 0.000 2.398 243 G HA2 0.062 4.022 3.960 0.000 0.000 0.251 243 G HA3 0.062 4.022 3.960 0.000 0.000 0.251 243 G C -1.724 172.961 174.900 -0.359 0.000 1.277 243 G CA -0.928 44.049 45.100 -0.205 0.000 0.927 243 G HN 0.328 nan 8.290 nan 0.000 0.477 244 Y N 0.215 120.433 120.300 -0.136 0.000 2.330 244 Y HA 0.699 5.249 4.550 0.000 0.000 0.336 244 Y C -0.394 175.368 175.900 -0.231 0.000 1.036 244 Y CA -0.167 57.887 58.100 -0.077 0.000 1.125 244 Y CB 1.645 40.077 38.460 -0.048 0.000 1.194 244 Y HN 0.458 nan 8.280 nan 0.000 0.469 245 Y N 0.971 121.459 120.300 0.312 0.000 2.485 245 Y HA 0.260 4.810 4.550 0.000 0.000 0.345 245 Y C -0.117 175.959 175.900 0.293 0.000 0.998 245 Y CA -1.311 56.951 58.100 0.269 0.000 1.059 245 Y CB 1.712 40.313 38.460 0.234 0.000 1.234 245 Y HN 0.500 nan 8.280 nan 0.000 0.461 246 E N 2.703 123.116 120.200 0.355 0.000 2.259 246 E HA 0.502 4.852 4.350 0.000 0.000 0.281 246 E C -1.296 175.365 176.600 0.101 0.000 1.027 246 E CA -0.667 55.772 56.400 0.064 0.000 0.838 246 E CB 0.950 30.621 29.700 -0.048 0.000 1.066 246 E HN 0.506 nan 8.360 nan 0.000 0.401 247 V N 1.264 121.198 119.914 0.032 0.000 2.581 247 V HA 0.545 4.665 4.120 0.000 0.000 0.303 247 V C -0.102 175.988 176.094 -0.006 0.000 1.041 247 V CA -0.921 61.423 62.300 0.073 0.000 0.907 247 V CB 1.771 33.652 31.823 0.097 0.000 0.994 247 V HN 0.535 nan 8.190 nan 0.000 0.442 248 S N 2.496 118.192 115.700 -0.006 0.000 2.499 248 S HA 0.669 5.139 4.470 0.000 0.000 0.279 248 S C -0.308 174.219 174.600 -0.121 0.000 1.219 248 S CA -0.421 57.750 58.200 -0.048 0.000 1.062 248 S CB 1.391 64.581 63.200 -0.017 0.000 0.978 248 S HN 0.723 nan 8.310 nan 0.000 0.489 249 V N 3.842 123.624 119.914 -0.221 0.000 2.384 249 V HA 0.244 4.364 4.120 0.000 0.000 0.287 249 V C 0.095 176.090 176.094 -0.165 0.000 1.020 249 V CA -0.921 61.196 62.300 -0.305 0.000 0.850 249 V CB 1.753 33.127 31.823 -0.748 0.000 0.987 249 V HN 0.826 nan 8.190 nan 0.000 0.436 250 D N 4.208 124.541 120.400 -0.112 0.000 2.342 250 D HA 0.067 4.707 4.640 0.000 0.000 0.260 250 D C 0.767 177.034 176.300 -0.056 0.000 1.278 250 D CA -0.311 53.653 54.000 -0.062 0.000 0.910 250 D CB 1.103 41.877 40.800 -0.044 0.000 1.079 250 D HN 0.318 nan 8.370 nan 0.000 0.496 251 K N 1.839 122.221 120.400 -0.030 0.000 2.574 251 K HA -0.013 4.307 4.320 0.000 0.000 0.193 251 K C 1.305 177.902 176.600 -0.004 0.000 1.035 251 K CA 0.611 56.894 56.287 -0.007 0.000 0.982 251 K CB 0.244 32.760 32.500 0.026 0.000 0.795 251 K HN 0.344 nan 8.250 nan 0.000 0.491 252 T N -0.677 113.870 114.554 -0.012 0.000 3.156 252 T HA -0.025 4.326 4.350 0.000 0.000 0.236 252 T C 1.255 175.947 174.700 -0.013 0.000 0.978 252 T CA 0.888 62.983 62.100 -0.008 0.000 1.240 252 T CB -0.066 68.799 68.868 -0.007 0.000 0.951 252 T HN 0.461 nan 8.240 nan 0.000 0.420 253 N N 0.092 118.781 118.700 -0.018 0.000 2.254 253 N HA 0.310 5.050 4.740 0.000 0.000 0.190 253 N C 1.234 176.729 175.510 -0.026 0.000 1.107 253 N CA 0.732 53.772 53.050 -0.018 0.000 0.869 253 N CB 0.478 38.956 38.487 -0.015 0.000 0.983 253 N HN 0.453 nan 8.380 nan 0.000 0.487 254 G N -0.117 108.659 108.800 -0.039 0.000 2.157 254 G HA2 -0.288 3.672 3.960 0.000 0.000 0.239 254 G HA3 -0.288 3.672 3.960 0.000 0.000 0.239 254 G C -0.506 174.357 174.900 -0.061 0.000 0.982 254 G CA -0.050 45.017 45.100 -0.056 0.000 0.650 254 G HN 0.480 nan 8.290 nan 0.000 0.527 255 E N -0.161 120.011 120.200 -0.046 0.000 2.442 255 E HA 0.344 4.695 4.350 0.000 0.000 0.262 255 E C 0.055 176.628 176.600 -0.045 0.000 1.004 255 E CA 0.166 56.546 56.400 -0.033 0.000 0.928 255 E CB 1.438 31.125 29.700 -0.021 0.000 0.937 255 E HN 0.130 nan 8.360 nan 0.000 0.446 256 V N 3.355 123.264 119.914 -0.009 0.000 2.384 256 V HA 0.321 4.441 4.120 0.000 0.000 0.287 256 V C 0.021 176.181 176.094 0.109 0.000 1.020 256 V CA -0.450 61.860 62.300 0.017 0.000 0.850 256 V CB 1.558 33.392 31.823 0.018 0.000 0.987 256 V HN 0.840 nan 8.190 nan 0.000 0.436 257 T N 2.407 117.019 114.554 0.096 0.000 2.909 257 T HA 0.645 4.995 4.350 0.000 0.000 0.299 257 T C -0.717 174.053 174.700 0.117 0.000 1.073 257 T CA -0.804 61.349 62.100 0.088 0.000 0.999 257 T CB 1.697 70.564 68.868 -0.001 0.000 1.098 257 T HN 0.417 nan 8.240 nan 0.000 0.477 258 L N 2.492 123.735 121.223 0.034 0.000 2.578 258 L HA 0.507 4.847 4.340 0.000 0.000 0.279 258 L C 0.428 177.323 176.870 0.043 0.000 1.227 258 L CA 0.426 55.298 54.840 0.053 0.000 0.900 258 L CB -0.455 41.501 42.059 -0.172 0.000 1.144 258 L HN 1.030 nan 8.230 nan 0.000 0.496 259 A N 3.838 126.713 122.820 0.091 0.000 2.303 259 A HA 0.583 4.903 4.320 0.000 0.000 0.317 259 A C 1.082 178.705 177.584 0.066 0.000 1.149 259 A CA -0.075 51.998 52.037 0.060 0.000 0.822 259 A CB 0.514 19.541 19.000 0.046 0.000 1.131 259 A HN 1.860 nan 8.150 nan 0.000 0.493 260 G N 0.601 109.426 108.800 0.042 0.000 2.258 260 G HA2 0.134 4.094 3.960 0.000 0.000 0.274 260 G HA3 0.134 4.094 3.960 0.000 0.000 0.274 260 G C 1.481 176.407 174.900 0.043 0.000 1.021 260 G CA 1.032 46.157 45.100 0.042 0.000 0.798 260 G HN 2.733 nan 8.290 nan 0.000 0.507 261 G N -0.951 107.865 108.800 0.027 0.000 2.395 261 G HA2 0.145 4.106 3.960 0.000 0.000 0.300 261 G HA3 0.145 4.106 3.960 0.000 0.000 0.300 261 G C 0.791 175.718 174.900 0.044 0.000 0.998 261 G CA 1.087 46.195 45.100 0.014 0.000 1.046 261 G HN 2.316 nan 8.290 nan 0.000 0.513 262 A N -0.132 122.742 122.820 0.090 0.000 2.546 262 A HA 0.565 4.885 4.320 0.000 0.000 0.243 262 A C 1.612 179.289 177.584 0.154 0.000 1.063 262 A CA 1.335 53.469 52.037 0.162 0.000 0.757 262 A CB 0.262 19.450 19.000 0.314 0.000 0.991 262 A HN 1.602 nan 8.150 nan 0.000 0.503 263 T N -0.966 113.672 114.554 0.140 0.000 3.022 263 T HA 0.397 4.747 4.350 0.000 0.000 0.250 263 T C 0.471 175.268 174.700 0.161 0.000 1.060 263 T CA 0.588 62.756 62.100 0.113 0.000 1.013 263 T CB -0.040 68.866 68.868 0.064 0.000 0.982 263 T HN 0.552 nan 8.240 nan 0.000 0.508 264 S N 1.458 117.281 115.700 0.205 0.000 2.550 264 S HA 0.600 5.070 4.470 0.000 0.000 0.270 264 S C -3.004 171.603 174.600 0.011 0.000 1.145 264 S CA -1.124 57.172 58.200 0.160 0.000 0.852 264 S CB 1.835 65.078 63.200 0.072 0.000 1.119 264 S HN 0.041 nan 8.310 nan 0.000 0.465 265 P HA 0.157 nan 4.420 nan 0.000 0.268 265 P C -0.651 176.489 177.300 -0.267 0.000 1.208 265 P CA -0.283 62.463 63.100 -0.589 0.000 0.777 265 P CB 0.269 31.755 31.700 -0.358 0.000 0.875 266 L N 1.471 122.552 121.223 -0.237 0.000 2.525 266 L HA 0.009 4.349 4.340 0.000 0.000 0.278 266 L C 0.718 177.558 176.870 -0.050 0.000 1.218 266 L CA 0.485 55.280 54.840 -0.075 0.000 0.878 266 L CB -0.339 41.714 42.059 -0.011 0.000 1.127 266 L HN 0.372 nan 8.230 nan 0.000 0.492 267 T N 2.796 117.332 114.554 -0.030 0.000 2.751 267 T HA 0.318 4.668 4.350 0.000 0.000 0.290 267 T C 0.963 175.646 174.700 -0.029 0.000 0.919 267 T CA 0.683 62.769 62.100 -0.024 0.000 1.136 267 T CB 0.691 69.550 68.868 -0.015 0.000 0.875 267 T HN 1.008 nan 8.240 nan 0.000 0.532 268 G N 2.447 111.232 108.800 -0.026 0.000 2.179 268 G HA2 0.114 4.074 3.960 0.000 0.000 0.220 268 G HA3 0.114 4.074 3.960 0.000 0.000 0.220 268 G C 0.734 175.609 174.900 -0.042 0.000 0.990 268 G CA 0.017 45.095 45.100 -0.036 0.000 0.646 268 G HN 1.518 nan 8.290 nan 0.000 0.517 269 G N -0.567 108.228 108.800 -0.009 0.000 2.528 269 G HA2 0.054 4.015 3.960 0.000 0.000 0.262 269 G HA3 0.054 4.015 3.960 0.000 0.000 0.262 269 G C 0.156 174.975 174.900 -0.135 0.000 1.200 269 G CA 0.338 45.471 45.100 0.056 0.000 0.951 269 G HN 1.690 nan 8.290 nan 0.000 0.566 270 L N 4.141 125.098 121.223 -0.443 0.000 2.367 270 L HA 0.550 4.890 4.340 0.000 0.000 0.275 270 L C -1.019 175.540 176.870 -0.518 0.000 1.129 270 L CA -1.120 53.271 54.840 -0.747 0.000 0.839 270 L CB 0.421 41.764 42.059 -1.193 0.000 1.133 270 L HN 0.612 nan 8.230 nan 0.000 0.453 271 P HA 0.076 nan 4.420 nan 0.000 0.271 271 P C -0.192 176.906 177.300 -0.338 0.000 1.218 271 P CA -0.258 62.587 63.100 -0.425 0.000 0.780 271 P CB 0.980 32.380 31.700 -0.501 0.000 0.901 272 A N 2.483 125.168 122.820 -0.225 0.000 2.172 272 A HA -0.095 4.225 4.320 0.000 0.000 0.216 272 A C 1.707 179.199 177.584 -0.153 0.000 1.154 272 A CA 1.784 53.720 52.037 -0.170 0.000 0.701 272 A CB -1.291 17.637 19.000 -0.119 0.000 0.789 272 A HN 0.684 nan 8.150 nan 0.000 0.465 273 T N -3.315 111.136 114.554 -0.171 0.000 3.081 273 T HA 0.450 4.801 4.350 0.000 0.000 0.250 273 T C 0.880 175.477 174.700 -0.171 0.000 1.100 273 T CA 0.509 62.523 62.100 -0.144 0.000 1.038 273 T CB -0.023 68.771 68.868 -0.125 0.000 0.962 273 T HN 0.521 nan 8.240 nan 0.000 0.516 274 A N 2.461 125.147 122.820 -0.223 0.000 3.078 274 A HA 0.494 4.815 4.320 0.000 0.000 0.279 274 A C 1.550 179.051 177.584 -0.138 0.000 1.594 274 A CA -0.214 51.703 52.037 -0.200 0.000 1.301 274 A CB -0.759 18.065 19.000 -0.294 0.000 1.162 274 A HN 0.499 nan 8.150 nan 0.000 0.585 275 T N -2.283 112.218 114.554 -0.089 0.000 3.022 275 T HA 0.128 4.478 4.350 0.000 0.000 0.250 275 T C 0.232 174.930 174.700 -0.002 0.000 1.060 275 T CA -0.015 62.055 62.100 -0.050 0.000 1.013 275 T CB 0.092 68.933 68.868 -0.044 0.000 0.982 275 T HN 0.442 nan 8.240 nan 0.000 0.508 276 E N 2.348 122.567 120.200 0.033 0.000 2.249 276 E HA 0.360 4.710 4.350 0.000 0.000 0.280 276 E C -1.285 175.365 176.600 0.083 0.000 1.016 276 E CA -0.318 56.125 56.400 0.071 0.000 0.830 276 E CB 1.263 31.039 29.700 0.127 0.000 1.081 276 E HN 0.417 nan 8.360 nan 0.000 0.395 277 D N 1.462 121.900 120.400 0.063 0.000 2.396 277 D HA 0.192 4.833 4.640 0.000 0.000 0.225 277 D C -0.394 175.942 176.300 0.061 0.000 1.121 277 D CA -0.294 53.747 54.000 0.067 0.000 0.853 277 D CB 1.009 41.839 40.800 0.048 0.000 1.043 277 D HN 0.151 nan 8.370 nan 0.000 0.500 278 V N 0.424 120.388 119.914 0.083 0.000 2.612 278 V HA 0.467 4.587 4.120 0.000 0.000 0.301 278 V C 0.683 176.813 176.094 0.059 0.000 1.046 278 V CA -0.598 61.737 62.300 0.057 0.000 0.946 278 V CB 2.327 34.179 31.823 0.048 0.000 1.003 278 V HN 0.400 nan 8.190 nan 0.000 0.459 279 K N 1.521 121.940 120.400 0.031 0.000 2.412 279 K HA 0.357 4.677 4.320 0.000 0.000 0.202 279 K C -0.243 176.365 176.600 0.014 0.000 1.102 279 K CA -0.038 56.262 56.287 0.023 0.000 1.027 279 K CB 0.481 32.989 32.500 0.014 0.000 0.931 279 K HN 0.816 nan 8.250 nan 0.000 0.557 280 N N -0.475 118.232 118.700 0.011 0.000 2.321 280 N HA 0.216 4.956 4.740 0.000 0.000 0.290 280 N C -1.266 174.249 175.510 0.007 0.000 1.212 280 N CA -0.596 52.455 53.050 0.000 0.000 0.767 280 N CB 2.118 40.600 38.487 -0.009 0.000 1.494 280 N HN -0.304 nan 8.380 nan 0.000 0.479 281 V N 2.193 122.107 119.914 -0.000 0.000 2.529 281 V HA 0.040 4.160 4.120 0.000 0.000 0.292 281 V C 0.069 176.160 176.094 -0.004 0.000 1.028 281 V CA 0.039 62.350 62.300 0.019 0.000 1.074 281 V CB 0.321 32.139 31.823 -0.008 0.000 0.958 281 V HN 0.463 nan 8.190 nan 0.000 0.481 282 Q N 3.125 122.895 119.800 -0.050 0.000 2.293 282 Q HA 0.467 4.807 4.340 0.000 0.000 0.251 282 Q C -0.349 175.674 176.000 0.040 0.000 0.930 282 Q CA -0.186 55.491 55.803 -0.211 0.000 0.893 282 Q CB 1.977 30.134 28.738 -0.968 0.000 1.215 282 Q HN 0.546 nan 8.270 nan 0.000 0.425 283 V N 1.109 121.100 119.914 0.129 0.000 2.540 283 V HA 0.634 4.754 4.120 0.000 0.000 0.302 283 V C -0.806 175.405 176.094 0.196 0.000 1.035 283 V CA -0.799 61.606 62.300 0.174 0.000 0.873 283 V CB 1.722 33.592 31.823 0.078 0.000 0.992 283 V HN 0.855 nan 8.190 nan 0.000 0.428 284 A N 5.530 128.436 122.820 0.143 0.000 2.473 284 A HA 0.228 4.548 4.320 0.000 0.000 0.282 284 A C 1.252 178.780 177.584 -0.094 0.000 1.163 284 A CA -0.011 51.904 52.037 -0.205 0.000 0.827 284 A CB -0.449 18.467 19.000 -0.141 0.000 1.098 284 A HN 0.970 nan 8.150 nan 0.000 0.515 285 N N 3.091 121.728 118.700 -0.105 0.000 2.165 285 N HA -0.347 4.393 4.740 0.000 0.000 0.198 285 N C 1.906 177.392 175.510 -0.040 0.000 0.999 285 N CA 1.759 54.780 53.050 -0.049 0.000 0.893 285 N CB -0.470 37.987 38.487 -0.050 0.000 1.025 285 N HN 0.872 nan 8.380 nan 0.000 0.456 286 A N 1.293 124.076 122.820 -0.062 0.000 2.131 286 A HA -0.233 4.087 4.320 0.000 0.000 0.224 286 A C 1.459 179.033 177.584 -0.018 0.000 1.172 286 A CA 2.069 54.081 52.037 -0.042 0.000 0.672 286 A CB -0.427 18.540 19.000 -0.054 0.000 0.815 286 A HN 0.258 nan 8.150 nan 0.000 0.477 287 D N -0.820 119.574 120.400 -0.009 0.000 2.355 287 D HA 0.130 4.770 4.640 0.000 0.000 0.218 287 D C 0.655 176.952 176.300 -0.004 0.000 1.004 287 D CA 0.313 54.313 54.000 0.001 0.000 0.880 287 D CB -0.302 40.505 40.800 0.012 0.000 0.911 287 D HN 0.526 nan 8.370 nan 0.000 0.528 288 L N 1.104 122.322 121.223 -0.008 0.000 3.854 288 L HA -0.269 4.071 4.340 0.000 0.000 0.460 288 L C 1.333 178.196 176.870 -0.011 0.000 1.228 288 L CA -0.130 54.704 54.840 -0.010 0.000 0.760 288 L CB -2.303 39.749 42.059 -0.012 0.000 1.597 288 L HN 0.019 nan 8.230 nan 0.000 0.852 289 T N -1.148 113.402 114.554 -0.006 0.000 2.570 289 T HA -0.251 4.099 4.350 0.000 0.000 0.266 289 T C 1.618 176.311 174.700 -0.012 0.000 1.071 289 T CA 2.093 64.189 62.100 -0.006 0.000 1.172 289 T CB -0.049 68.819 68.868 -0.000 0.000 0.864 289 T HN 0.606 nan 8.240 nan 0.000 0.421 290 E N 0.877 121.070 120.200 -0.011 0.000 2.072 290 E HA 0.043 4.393 4.350 0.000 0.000 0.190 290 E C 2.606 179.191 176.600 -0.024 0.000 0.982 290 E CA 0.760 57.151 56.400 -0.014 0.000 0.803 290 E CB -0.250 29.445 29.700 -0.008 0.000 0.755 290 E HN 0.479 nan 8.360 nan 0.000 0.453 291 A N 1.795 124.600 122.820 -0.026 0.000 1.883 291 A HA -0.236 4.085 4.320 0.000 0.000 0.217 291 A C 1.953 179.498 177.584 -0.064 0.000 1.186 291 A CA 1.504 53.515 52.037 -0.042 0.000 0.624 291 A CB -0.302 18.680 19.000 -0.030 0.000 0.822 291 A HN 0.041 nan 8.150 nan 0.000 0.444 292 K N -0.474 119.898 120.400 -0.048 0.000 2.148 292 K HA -0.015 4.305 4.320 0.000 0.000 0.204 292 K C 2.238 178.808 176.600 -0.051 0.000 1.050 292 K CA 0.983 57.239 56.287 -0.051 0.000 0.942 292 K CB -0.262 32.218 32.500 -0.032 0.000 0.724 292 K HN 0.456 nan 8.250 nan 0.000 0.446 293 A N 1.427 124.223 122.820 -0.040 0.000 1.929 293 A HA -0.024 4.296 4.320 0.000 0.000 0.216 293 A C 2.334 179.892 177.584 -0.043 0.000 1.176 293 A CA 1.547 53.563 52.037 -0.034 0.000 0.628 293 A CB -0.442 18.544 19.000 -0.024 0.000 0.816 293 A HN 0.300 nan 8.150 nan 0.000 0.444 294 A N -0.254 122.534 122.820 -0.054 0.000 1.930 294 A HA 0.038 4.358 4.320 0.000 0.000 0.217 294 A C 2.113 179.638 177.584 -0.099 0.000 1.175 294 A CA 1.301 53.300 52.037 -0.063 0.000 0.627 294 A CB -0.503 18.460 19.000 -0.062 0.000 0.815 294 A HN 0.456 nan 8.150 nan 0.000 0.443 295 L N -0.742 120.400 121.223 -0.135 0.000 2.093 295 L HA -0.127 4.213 4.340 0.000 0.000 0.208 295 L C 2.717 179.526 176.870 -0.101 0.000 1.085 295 L CA 1.635 56.367 54.840 -0.180 0.000 0.755 295 L CB -0.748 41.187 42.059 -0.206 0.000 0.904 295 L HN 0.351 nan 8.230 nan 0.000 0.435 296 T N -0.104 114.409 114.554 -0.068 0.000 2.770 296 T HA -0.104 4.246 4.350 0.000 0.000 0.263 296 T C 2.012 176.693 174.700 -0.031 0.000 1.039 296 T CA 1.218 63.294 62.100 -0.041 0.000 1.142 296 T CB -0.220 68.629 68.868 -0.031 0.000 0.868 296 T HN 0.407 nan 8.240 nan 0.000 0.435 297 A N 1.338 124.139 122.820 -0.032 0.000 2.019 297 A HA 0.209 4.529 4.320 0.000 0.000 0.219 297 A C 2.477 180.053 177.584 -0.015 0.000 1.164 297 A CA 1.605 53.630 52.037 -0.020 0.000 0.644 297 A CB -0.815 18.174 19.000 -0.019 0.000 0.805 297 A HN 0.506 nan 8.150 nan 0.000 0.449 298 A N -1.988 120.817 122.820 -0.025 0.000 2.167 298 A HA 0.389 4.709 4.320 0.000 0.000 0.214 298 A C 1.859 179.446 177.584 0.004 0.000 1.151 298 A CA 1.333 53.366 52.037 -0.007 0.000 0.735 298 A CB -0.728 18.257 19.000 -0.026 0.000 0.802 298 A HN 1.856 nan 8.150 nan 0.000 0.467 299 G N -1.778 107.019 108.800 -0.006 0.000 2.141 299 G HA2 -0.175 3.786 3.960 0.000 0.000 0.231 299 G HA3 -0.175 3.786 3.960 0.000 0.000 0.231 299 G C 0.092 174.995 174.900 0.005 0.000 0.984 299 G CA 0.010 45.111 45.100 0.002 0.000 0.660 299 G HN 0.795 nan 8.290 nan 0.000 0.525 300 V N 1.579 121.489 119.914 -0.008 0.000 2.470 300 V HA 0.379 4.499 4.120 0.000 0.000 0.276 300 V C 1.702 177.790 176.094 -0.010 0.000 1.040 300 V CA 0.917 63.217 62.300 0.000 0.000 1.008 300 V CB 1.088 32.889 31.823 -0.036 0.000 0.990 300 V HN 0.348 nan 8.190 nan 0.000 0.477 301 T N 3.579 118.136 114.554 0.005 0.000 2.852 301 T HA 0.076 4.426 4.350 0.000 0.000 0.256 301 T C 1.333 176.031 174.700 -0.003 0.000 1.038 301 T CA 0.932 63.032 62.100 -0.000 0.000 1.141 301 T CB -0.097 68.773 68.868 0.004 0.000 0.869 301 T HN 0.848 nan 8.240 nan 0.000 0.439 302 G N 1.552 110.354 108.800 0.002 0.000 2.647 302 G HA2 0.305 4.265 3.960 0.000 0.000 0.271 302 G HA3 0.305 4.265 3.960 0.000 0.000 0.271 302 G C -0.289 174.606 174.900 -0.007 0.000 1.300 302 G CA -0.445 44.654 45.100 -0.002 0.000 0.997 302 G HN 0.304 nan 8.290 nan 0.000 0.533 303 T N 0.241 114.791 114.554 -0.007 0.000 2.856 303 T HA 0.560 4.911 4.350 0.000 0.000 0.292 303 T C 0.512 175.208 174.700 -0.007 0.000 0.980 303 T CA 0.089 62.184 62.100 -0.008 0.000 1.091 303 T CB 1.511 70.376 68.868 -0.006 0.000 0.936 303 T HN 0.815 nan 8.240 nan 0.000 0.503 304 A N 2.744 125.559 122.820 -0.009 0.000 2.293 304 A HA 0.794 5.114 4.320 0.000 0.000 0.302 304 A C 0.292 177.880 177.584 0.005 0.000 1.119 304 A CA -0.683 51.352 52.037 -0.003 0.000 0.823 304 A CB 0.502 19.490 19.000 -0.019 0.000 1.097 304 A HN 1.034 nan 8.150 nan 0.000 0.491 305 S N -0.320 115.392 115.700 0.020 0.000 2.537 305 S HA 0.578 5.048 4.470 0.000 0.000 0.270 305 S C -1.095 173.530 174.600 0.042 0.000 1.142 305 S CA -0.698 57.516 58.200 0.023 0.000 0.870 305 S CB 1.002 64.213 63.200 0.019 0.000 1.112 305 S HN 0.894 nan 8.310 nan 0.000 0.466 306 V N 2.469 122.404 119.914 0.035 0.000 2.432 306 V HA 0.690 4.810 4.120 0.000 0.000 0.275 306 V C 0.387 176.510 176.094 0.047 0.000 1.043 306 V CA -0.303 62.023 62.300 0.044 0.000 0.925 306 V CB 0.615 32.453 31.823 0.025 0.000 0.985 306 V HN 1.052 nan 8.190 nan 0.000 0.466 307 V N 1.898 121.852 119.914 0.068 0.000 3.126 307 V HA 0.737 4.857 4.120 0.000 0.000 0.314 307 V C -0.600 175.509 176.094 0.025 0.000 1.138 307 V CA -1.099 61.234 62.300 0.056 0.000 1.034 307 V CB 2.284 34.171 31.823 0.106 0.000 1.075 307 V HN 0.691 nan 8.190 nan 0.000 0.442 308 K N 2.627 123.021 120.400 -0.011 0.000 2.307 308 K HA 0.478 4.798 4.320 0.000 0.000 0.263 308 K C -0.797 175.731 176.600 -0.121 0.000 0.973 308 K CA -0.692 55.566 56.287 -0.048 0.000 0.846 308 K CB 1.526 34.001 32.500 -0.041 0.000 1.100 308 K HN 0.792 nan 8.250 nan 0.000 0.438 309 M N 1.633 121.121 119.600 -0.187 0.000 2.241 309 M HA 0.224 4.705 4.480 0.000 0.000 0.335 309 M C -0.060 175.938 176.300 -0.503 0.000 1.122 309 M CA 0.006 55.053 55.300 -0.421 0.000 1.164 309 M CB 0.815 33.135 32.600 -0.467 0.000 1.459 309 M HN 0.438 nan 8.290 nan 0.000 0.461 310 S N 1.285 116.529 115.700 -0.760 0.000 2.536 310 S HA 0.723 5.193 4.470 0.000 0.000 0.271 310 S C -1.650 172.462 174.600 -0.815 0.000 1.134 310 S CA -0.698 57.162 58.200 -0.567 0.000 0.897 310 S CB 1.634 64.673 63.200 -0.269 0.000 1.094 310 S HN 0.505 nan 8.310 nan 0.000 0.473 311 Y N 0.480 120.723 120.300 -0.095 0.000 2.373 311 Y HA 0.485 5.036 4.550 0.000 0.000 0.336 311 Y C 0.165 176.113 175.900 0.080 0.000 0.979 311 Y CA -0.799 57.261 58.100 -0.066 0.000 1.080 311 Y CB 2.054 40.322 38.460 -0.321 0.000 1.190 311 Y HN 0.445 nan 8.280 nan 0.000 0.446 312 T N 3.574 118.301 114.554 0.288 0.000 2.779 312 T HA 0.246 4.596 4.350 0.000 0.000 0.280 312 T C -0.447 174.406 174.700 0.254 0.000 0.987 312 T CA -0.921 61.314 62.100 0.226 0.000 0.966 312 T CB 0.564 69.496 68.868 0.107 0.000 0.933 312 T HN 0.657 nan 8.240 nan 0.000 0.442 313 D N 2.152 122.663 120.400 0.185 0.000 2.447 313 D HA 0.137 4.777 4.640 0.000 0.000 0.265 313 D C 0.984 177.259 176.300 -0.042 0.000 1.250 313 D CA -0.750 53.229 54.000 -0.035 0.000 1.046 313 D CB 0.417 41.179 40.800 -0.063 0.000 1.095 313 D HN 0.145 nan 8.370 nan 0.000 0.555 314 N N -0.620 118.025 118.700 -0.092 0.000 2.443 314 N HA -0.118 4.622 4.740 0.000 0.000 0.184 314 N C 0.369 175.863 175.510 -0.026 0.000 1.037 314 N CA 0.640 53.656 53.050 -0.057 0.000 0.896 314 N CB -0.562 37.883 38.487 -0.070 0.000 0.959 314 N HN 0.498 nan 8.380 nan 0.000 0.442 315 N N -0.547 118.143 118.700 -0.017 0.000 2.270 315 N HA 0.173 4.914 4.740 0.000 0.000 0.198 315 N C 0.861 176.377 175.510 0.009 0.000 1.117 315 N CA 0.366 53.415 53.050 -0.003 0.000 0.845 315 N CB 0.677 39.163 38.487 -0.001 0.000 0.980 315 N HN 0.168 nan 8.380 nan 0.000 0.486 316 G N 1.409 110.219 108.800 0.016 0.000 2.176 316 G HA2 -0.341 3.619 3.960 0.000 0.000 0.253 316 G HA3 -0.341 3.619 3.960 0.000 0.000 0.253 316 G C 0.105 175.026 174.900 0.035 0.000 0.979 316 G CA -0.027 45.087 45.100 0.024 0.000 0.641 316 G HN 0.389 nan 8.290 nan 0.000 0.530 317 K N 1.281 121.708 120.400 0.045 0.000 2.297 317 K HA 0.534 4.854 4.320 0.000 0.000 0.286 317 K C 0.341 176.993 176.600 0.087 0.000 1.053 317 K CA 0.339 56.660 56.287 0.057 0.000 0.940 317 K CB 0.531 33.065 32.500 0.057 0.000 1.019 317 K HN 0.326 nan 8.250 nan 0.000 0.475 318 T N 3.280 117.874 114.554 0.067 0.000 2.829 318 T HA 0.555 4.905 4.350 0.000 0.000 0.280 318 T C -0.072 174.661 174.700 0.054 0.000 0.999 318 T CA -0.984 61.159 62.100 0.072 0.000 0.983 318 T CB 0.567 69.455 68.868 0.034 0.000 0.968 318 T HN 0.595 nan 8.240 nan 0.000 0.446 319 I N -0.027 120.581 120.570 0.064 0.000 2.693 319 I HA 0.691 4.861 4.170 0.000 0.000 0.303 319 I C -0.891 175.239 176.117 0.023 0.000 1.025 319 I CA -1.133 60.193 61.300 0.043 0.000 1.086 319 I CB 1.879 39.908 38.000 0.047 0.000 1.268 319 I HN 0.401 nan 8.210 nan 0.000 0.440 320 D N 3.308 123.711 120.400 0.005 0.000 2.304 320 D HA 0.466 5.106 4.640 0.000 0.000 0.247 320 D C 0.245 176.558 176.300 0.022 0.000 1.089 320 D CA 0.025 54.008 54.000 -0.027 0.000 0.910 320 D CB 1.961 42.746 40.800 -0.026 0.000 1.199 320 D HN 0.870 nan 8.370 nan 0.000 0.426 321 G N -0.122 108.672 108.800 -0.009 0.000 2.890 321 G HA2 0.592 4.553 3.960 0.000 0.000 0.189 321 G HA3 0.592 4.553 3.960 0.000 0.000 0.189 321 G C 0.250 175.173 174.900 0.038 0.000 1.342 321 G CA -0.348 44.829 45.100 0.129 0.000 1.026 321 G HN 0.453 nan 8.290 nan 0.000 0.579 322 G N -1.574 107.258 108.800 0.053 0.000 2.641 322 G HA2 0.515 4.475 3.960 0.000 0.000 0.239 322 G HA3 0.515 4.475 3.960 0.000 0.000 0.239 322 G C -0.491 174.416 174.900 0.012 0.000 1.402 322 G CA -0.867 44.249 45.100 0.027 0.000 1.046 322 G HN 0.493 nan 8.290 nan 0.000 0.565 323 L N 0.090 121.328 121.223 0.025 0.000 2.399 323 L HA 0.632 4.972 4.340 0.000 0.000 0.266 323 L C 0.483 177.389 176.870 0.059 0.000 1.114 323 L CA -0.421 54.438 54.840 0.031 0.000 0.804 323 L CB 1.591 43.668 42.059 0.031 0.000 1.146 323 L HN 0.635 nan 8.230 nan 0.000 0.451 324 A N 2.119 124.988 122.820 0.082 0.000 2.587 324 A HA 0.711 5.031 4.320 0.000 0.000 0.293 324 A C -1.378 176.305 177.584 0.166 0.000 1.087 324 A CA -0.471 51.654 52.037 0.146 0.000 0.692 324 A CB 1.866 20.976 19.000 0.184 0.000 1.291 324 A HN 0.302 nan 8.150 nan 0.000 0.407 325 V N 2.242 122.283 119.914 0.212 0.000 2.294 325 V HA 0.297 4.417 4.120 0.000 0.000 0.272 325 V C 0.313 176.554 176.094 0.246 0.000 1.027 325 V CA -0.408 61.999 62.300 0.179 0.000 0.823 325 V CB 0.889 32.787 31.823 0.124 0.000 1.030 325 V HN 0.820 nan 8.190 nan 0.000 0.457 326 K N 4.119 124.612 120.400 0.155 0.000 2.276 326 K HA 0.581 4.901 4.320 0.000 0.000 0.283 326 K C -1.118 175.501 176.600 0.032 0.000 1.044 326 K CA -0.256 56.054 56.287 0.038 0.000 0.944 326 K CB 1.112 33.599 32.500 -0.021 0.000 1.012 326 K HN 0.484 nan 8.250 nan 0.000 0.472 327 V N 4.469 124.401 119.914 0.030 0.000 2.509 327 V HA 0.384 4.505 4.120 0.000 0.000 0.289 327 V C 0.604 176.693 176.094 -0.008 0.000 1.026 327 V CA -0.139 62.195 62.300 0.055 0.000 0.872 327 V CB 0.509 32.432 31.823 0.166 0.000 1.017 327 V HN 1.186 nan 8.190 nan 0.000 0.436 328 G N 4.385 113.159 108.800 -0.043 0.000 2.543 328 G HA2 -0.257 3.703 3.960 0.000 0.000 0.286 328 G HA3 -0.257 3.703 3.960 0.000 0.000 0.286 328 G C 0.370 175.191 174.900 -0.131 0.000 1.153 328 G CA 0.771 45.835 45.100 -0.059 0.000 0.968 328 G HN 0.581 nan 8.290 nan 0.000 0.544 329 D N 1.677 121.992 120.400 -0.143 0.000 2.389 329 D HA 0.195 4.835 4.640 0.000 0.000 0.206 329 D C 0.099 176.190 176.300 -0.349 0.000 1.055 329 D CA 0.292 54.168 54.000 -0.208 0.000 0.856 329 D CB 0.106 40.847 40.800 -0.097 0.000 0.957 329 D HN 0.351 nan 8.370 nan 0.000 0.509 330 D N 0.145 120.373 120.400 -0.286 0.000 2.339 330 D HA 0.164 4.805 4.640 0.000 0.000 0.245 330 D C -0.383 175.633 176.300 -0.473 0.000 1.115 330 D CA 0.231 54.038 54.000 -0.320 0.000 0.917 330 D CB 0.645 41.284 40.800 -0.268 0.000 1.192 330 D HN 0.006 nan 8.370 nan 0.000 0.428 331 Y N 0.407 120.555 120.300 -0.252 0.000 2.391 331 Y HA 0.365 4.915 4.550 0.000 0.000 0.341 331 Y C -0.705 175.016 175.900 -0.298 0.000 0.965 331 Y CA -0.962 57.052 58.100 -0.143 0.000 1.067 331 Y CB 1.282 39.715 38.460 -0.046 0.000 1.199 331 Y HN 0.219 nan 8.280 nan 0.000 0.450 332 Y N 1.087 121.491 120.300 0.174 0.000 2.345 332 Y HA 0.314 4.864 4.550 0.000 0.000 0.331 332 Y C 0.225 176.188 175.900 0.106 0.000 0.959 332 Y CA -1.446 56.721 58.100 0.113 0.000 1.204 332 Y CB 1.476 39.979 38.460 0.071 0.000 1.135 332 Y HN 0.580 nan 8.280 nan 0.000 0.477 333 S N 1.883 117.701 115.700 0.197 0.000 2.563 333 S HA 0.509 4.979 4.470 0.000 0.000 0.294 333 S C 0.136 174.818 174.600 0.136 0.000 1.279 333 S CA -0.331 57.952 58.200 0.139 0.000 1.069 333 S CB 0.560 63.818 63.200 0.096 0.000 0.828 333 S HN 0.790 nan 8.310 nan 0.000 0.497 334 A N 3.056 125.940 122.820 0.107 0.000 2.435 334 A HA 0.888 5.208 4.320 0.000 0.000 0.296 334 A C -0.111 177.508 177.584 0.058 0.000 1.147 334 A CA -0.915 51.172 52.037 0.083 0.000 0.775 334 A CB 1.700 20.749 19.000 0.082 0.000 1.340 334 A HN 0.800 nan 8.150 nan 0.000 0.427 335 T N 0.939 115.520 114.554 0.045 0.000 2.900 335 T HA 0.493 4.843 4.350 0.000 0.000 0.295 335 T C -0.884 173.831 174.700 0.025 0.000 1.044 335 T CA -0.405 61.715 62.100 0.033 0.000 0.995 335 T CB 1.571 70.458 68.868 0.031 0.000 1.072 335 T HN 0.654 nan 8.240 nan 0.000 0.473 336 Q N 2.712 122.524 119.800 0.020 0.000 2.340 336 Q HA 0.336 4.676 4.340 0.000 0.000 0.259 336 Q C -0.401 175.607 176.000 0.013 0.000 0.964 336 Q CA -0.457 55.354 55.803 0.014 0.000 0.900 336 Q CB 0.640 29.384 28.738 0.011 0.000 1.228 336 Q HN 0.656 nan 8.270 nan 0.000 0.449 337 N N 1.758 120.465 118.700 0.012 0.000 2.322 337 N HA -0.002 4.738 4.740 0.000 0.000 0.270 337 N C 0.616 176.133 175.510 0.012 0.000 1.286 337 N CA -0.534 52.523 53.050 0.012 0.000 0.948 337 N CB 0.564 39.058 38.487 0.011 0.000 1.164 337 N HN 0.525 nan 8.380 nan 0.000 0.551 338 K N 0.636 121.044 120.400 0.012 0.000 2.034 338 K HA -0.227 4.093 4.320 0.000 0.000 0.214 338 K C 0.879 177.489 176.600 0.016 0.000 1.051 338 K CA 1.866 58.161 56.287 0.013 0.000 0.931 338 K CB -0.950 31.557 32.500 0.013 0.000 0.715 338 K HN 0.667 nan 8.250 nan 0.000 0.446 339 D N -0.796 119.614 120.400 0.016 0.000 2.378 339 D HA 0.075 4.715 4.640 0.000 0.000 0.227 339 D C 1.193 177.505 176.300 0.020 0.000 1.012 339 D CA 0.822 54.834 54.000 0.020 0.000 0.905 339 D CB -0.222 40.589 40.800 0.018 0.000 0.895 339 D HN 0.505 nan 8.370 nan 0.000 0.532 340 G N 0.034 108.841 108.800 0.012 0.000 2.195 340 G HA2 -0.291 3.669 3.960 0.000 0.000 0.246 340 G HA3 -0.291 3.669 3.960 0.000 0.000 0.246 340 G C 0.472 175.369 174.900 -0.005 0.000 0.984 340 G CA 0.400 45.501 45.100 0.003 0.000 0.633 340 G HN 0.803 nan 8.290 nan 0.000 0.525 341 S N -0.078 115.622 115.700 0.000 0.000 2.608 341 S HA 0.694 5.165 4.470 0.000 0.000 0.261 341 S C 0.310 174.911 174.600 0.002 0.000 1.314 341 S CA 0.109 58.308 58.200 -0.002 0.000 0.992 341 S CB 1.872 65.073 63.200 0.002 0.000 0.935 341 S HN 1.745 nan 8.310 nan 0.000 0.564 342 I N -0.676 119.895 120.570 0.002 0.000 2.647 342 I HA 0.747 4.917 4.170 0.000 0.000 0.295 342 I C -1.022 175.101 176.117 0.010 0.000 1.078 342 I CA -0.711 60.594 61.300 0.009 0.000 1.048 342 I CB 2.296 40.303 38.000 0.012 0.000 1.239 342 I HN 0.811 nan 8.210 nan 0.000 0.421 343 S N 6.357 122.067 115.700 0.017 0.000 2.536 343 S HA 0.640 5.110 4.470 0.000 0.000 0.287 343 S C -0.490 174.128 174.600 0.029 0.000 1.101 343 S CA -0.851 57.358 58.200 0.016 0.000 0.950 343 S CB 1.618 64.827 63.200 0.015 0.000 1.056 343 S HN 0.637 nan 8.310 nan 0.000 0.481 344 I N 2.559 123.144 120.570 0.025 0.000 2.575 344 I HA 0.142 4.312 4.170 0.000 0.000 0.285 344 I C 0.018 176.173 176.117 0.063 0.000 1.085 344 I CA -0.613 60.717 61.300 0.051 0.000 1.403 344 I CB 0.336 38.346 38.000 0.016 0.000 1.409 344 I HN 0.591 nan 8.210 nan 0.000 0.557 345 N N 3.969 122.722 118.700 0.088 0.000 2.513 345 N HA 0.192 4.932 4.740 0.000 0.000 0.268 345 N C -0.129 175.438 175.510 0.094 0.000 1.180 345 N CA -0.023 53.076 53.050 0.083 0.000 0.948 345 N CB 0.876 39.413 38.487 0.084 0.000 1.083 345 N HN 0.664 nan 8.380 nan 0.000 0.455 346 T N -3.389 111.215 114.554 0.083 0.000 2.916 346 T HA 0.549 4.899 4.350 0.000 0.000 0.292 346 T C 0.878 175.640 174.700 0.104 0.000 1.064 346 T CA -0.684 61.474 62.100 0.098 0.000 1.011 346 T CB 1.455 70.371 68.868 0.079 0.000 1.152 346 T HN 0.450 nan 8.240 nan 0.000 0.510 347 T N -2.379 112.259 114.554 0.139 0.000 2.990 347 T HA 0.332 4.682 4.350 0.000 0.000 0.249 347 T C 0.191 174.987 174.700 0.160 0.000 1.039 347 T CA -0.234 61.952 62.100 0.143 0.000 1.036 347 T CB -0.372 68.582 68.868 0.143 0.000 0.994 347 T HN 0.861 nan 8.240 nan 0.000 0.489 348 K N 1.443 121.955 120.400 0.185 0.000 6.490 348 K HA -0.120 4.200 4.320 0.000 0.000 0.811 348 K C -1.089 175.650 176.600 0.233 0.000 2.112 348 K CA 0.510 56.877 56.287 0.134 0.000 1.664 348 K CB -1.760 30.786 32.500 0.077 0.000 2.161 348 K HN 0.844 nan 8.250 nan 0.000 0.289 349 Y N -0.475 119.879 120.300 0.090 0.000 2.588 349 Y HA 0.764 5.314 4.550 0.000 0.000 0.343 349 Y C -0.396 175.580 175.900 0.127 0.000 1.065 349 Y CA -0.934 57.246 58.100 0.133 0.000 1.038 349 Y CB 1.474 40.080 38.460 0.243 0.000 1.297 349 Y HN 0.228 nan 8.280 nan 0.000 0.467 350 T N 2.150 116.875 114.554 0.286 0.000 2.875 350 T HA 0.678 5.028 4.350 0.000 0.000 0.284 350 T C 0.389 175.282 174.700 0.322 0.000 0.995 350 T CA 0.160 62.357 62.100 0.161 0.000 1.060 350 T CB 1.007 69.920 68.868 0.075 0.000 0.967 350 T HN 1.694 nan 8.240 nan 0.000 0.476 351 A N 2.053 124.987 122.820 0.190 0.000 6.343 351 A HA -0.118 4.202 4.320 0.000 0.000 0.266 351 A C 0.774 178.587 177.584 0.381 0.000 2.062 351 A CA 1.545 53.721 52.037 0.232 0.000 0.719 351 A CB -1.559 17.562 19.000 0.202 0.000 1.093 351 A HN 1.163 nan 8.150 nan 0.000 0.380 352 D N -3.907 116.665 120.400 0.287 0.000 1.422 352 D HA 0.050 4.690 4.640 0.000 0.000 0.858 352 D C -0.191 176.189 176.300 0.132 0.000 0.332 352 D CA 0.661 54.759 54.000 0.163 0.000 1.358 352 D CB -0.235 40.606 40.800 0.068 0.000 1.120 352 D HN 0.626 nan 8.370 nan 0.000 0.376 353 D N 0.110 120.574 120.400 0.106 0.000 3.484 353 D HA 0.481 5.121 4.640 0.000 0.000 0.315 353 D C -0.150 176.189 176.300 0.064 0.000 1.516 353 D CA 0.511 54.557 54.000 0.078 0.000 0.755 353 D CB 0.956 41.788 40.800 0.053 0.000 1.306 353 D HN 0.506 nan 8.370 nan 0.000 0.615 354 G N 2.203 111.049 108.800 0.078 0.000 3.039 354 G HA2 0.253 4.213 3.960 0.000 0.000 0.686 354 G HA3 0.253 4.213 3.960 0.000 0.000 0.686 354 G C 0.042 174.966 174.900 0.041 0.000 1.066 354 G CA 0.134 45.267 45.100 0.055 0.000 0.774 354 G HN 0.921 nan 8.290 nan 0.000 0.591 355 T N -2.428 112.144 114.554 0.030 0.000 0.541 355 T HA 0.268 4.618 4.350 0.000 0.000 0.774 355 T C 0.352 175.032 174.700 -0.032 0.000 0.992 355 T CA 0.834 62.934 62.100 -0.000 0.000 4.077 355 T CB -1.116 67.744 68.868 -0.013 0.000 2.303 355 T HN 2.600 nan 8.240 nan 0.000 0.398 356 S N 1.418 117.080 115.700 -0.064 0.000 2.564 356 S HA 0.618 5.088 4.470 0.000 0.000 0.278 356 S C -0.059 174.411 174.600 -0.216 0.000 1.333 356 S CA 0.233 58.355 58.200 -0.131 0.000 1.048 356 S CB 0.046 63.191 63.200 -0.091 0.000 0.900 356 S HN 0.854 nan 8.310 nan 0.000 0.505 357 K N 1.191 121.329 120.400 -0.438 0.000 2.428 357 K HA 0.628 4.948 4.320 0.000 0.000 0.279 357 K C -1.420 174.834 176.600 -0.578 0.000 1.041 357 K CA -0.872 55.118 56.287 -0.494 0.000 0.887 357 K CB 2.039 34.225 32.500 -0.522 0.000 1.535 357 K HN 0.538 nan 8.250 nan 0.000 0.417 358 T N 0.091 114.479 114.554 -0.277 0.000 2.932 358 T HA 0.705 5.056 4.350 0.000 0.000 0.318 358 T C -1.831 172.969 174.700 0.166 0.000 1.265 358 T CA -0.657 61.431 62.100 -0.021 0.000 1.036 358 T CB 1.762 70.622 68.868 -0.013 0.000 1.209 358 T HN 0.649 nan 8.240 nan 0.000 0.484 359 A N 2.373 125.352 122.820 0.265 0.000 2.469 359 A HA 0.922 5.242 4.320 0.000 0.000 0.299 359 A C -1.384 176.301 177.584 0.168 0.000 1.098 359 A CA -0.741 51.425 52.037 0.215 0.000 0.737 359 A CB 1.132 20.276 19.000 0.240 0.000 1.312 359 A HN 0.758 nan 8.150 nan 0.000 0.414 360 L N 1.544 122.864 121.223 0.160 0.000 2.307 360 L HA 0.313 4.653 4.340 0.000 0.000 0.282 360 L C -0.477 176.532 176.870 0.233 0.000 1.051 360 L CA -0.966 53.985 54.840 0.184 0.000 0.804 360 L CB 0.968 43.126 42.059 0.165 0.000 1.197 360 L HN 0.603 nan 8.230 nan 0.000 0.431 361 N N 3.345 122.170 118.700 0.208 0.000 2.405 361 N HA 0.132 4.872 4.740 0.000 0.000 0.260 361 N C -0.361 175.248 175.510 0.164 0.000 1.152 361 N CA 0.102 53.250 53.050 0.163 0.000 0.948 361 N CB 0.850 39.412 38.487 0.124 0.000 1.111 361 N HN 0.488 nan 8.380 nan 0.000 0.485 362 K N 2.136 122.568 120.400 0.054 0.000 2.139 362 K HA 0.456 4.776 4.320 0.000 0.000 0.243 362 K C -0.697 175.881 176.600 -0.036 0.000 0.983 362 K CA -0.653 55.561 56.287 -0.121 0.000 0.890 362 K CB 0.901 33.258 32.500 -0.238 0.000 1.090 362 K HN 0.357 nan 8.250 nan 0.000 0.445 363 L N 2.680 123.888 121.223 -0.025 0.000 2.262 363 L HA 0.414 4.754 4.340 0.000 0.000 0.288 363 L C 0.443 177.327 176.870 0.024 0.000 1.035 363 L CA -0.270 54.582 54.840 0.021 0.000 0.820 363 L CB 1.296 43.392 42.059 0.062 0.000 1.204 363 L HN 0.985 nan 8.230 nan 0.000 0.424 364 G N 1.258 110.060 108.800 0.003 0.000 3.159 364 G HA2 0.658 4.619 3.960 0.000 0.000 0.150 364 G HA3 0.658 4.619 3.960 0.000 0.000 0.150 364 G C -0.101 174.798 174.900 -0.002 0.000 1.193 364 G CA 0.060 45.165 45.100 0.009 0.000 1.177 364 G HN 0.903 nan 8.290 nan 0.000 0.635 365 G N -1.165 107.633 108.800 -0.004 0.000 2.782 365 G HA2 0.317 4.277 3.960 0.000 0.000 0.228 365 G HA3 0.317 4.277 3.960 0.000 0.000 0.228 365 G C 1.174 176.076 174.900 0.002 0.000 1.372 365 G CA 0.935 46.032 45.100 -0.005 0.000 0.862 365 G HN 1.949 nan 8.290 nan 0.000 0.547 366 A N -0.731 122.090 122.820 0.002 0.000 2.070 366 A HA 0.137 4.457 4.320 0.000 0.000 0.220 366 A C 1.897 179.494 177.584 0.023 0.000 1.159 366 A CA 2.553 54.594 52.037 0.007 0.000 0.656 366 A CB -0.374 18.627 19.000 0.002 0.000 0.800 366 A HN 1.437 nan 8.150 nan 0.000 0.453 367 D N -3.689 116.733 120.400 0.036 0.000 2.407 367 D HA 0.301 4.941 4.640 0.000 0.000 0.208 367 D C 1.180 177.550 176.300 0.117 0.000 1.083 367 D CA 0.896 54.958 54.000 0.103 0.000 0.844 367 D CB -0.409 40.479 40.800 0.148 0.000 0.967 367 D HN 0.692 nan 8.370 nan 0.000 0.506 368 G N 1.616 110.442 108.800 0.044 0.000 2.199 368 G HA2 -0.356 3.605 3.960 0.000 0.000 0.254 368 G HA3 -0.356 3.605 3.960 0.000 0.000 0.254 368 G C 0.761 175.647 174.900 -0.022 0.000 0.982 368 G CA 0.561 45.693 45.100 0.053 0.000 0.632 368 G HN 0.624 nan 8.290 nan 0.000 0.529 369 K N -0.335 119.953 120.400 -0.186 0.000 2.564 369 K HA 0.433 4.753 4.320 0.000 0.000 0.201 369 K C 0.020 176.489 176.600 -0.220 0.000 1.086 369 K CA 0.046 56.116 56.287 -0.361 0.000 1.062 369 K CB 0.604 32.416 32.500 -1.147 0.000 0.849 369 K HN 0.141 nan 8.250 nan 0.000 0.529 370 T N 2.176 116.662 114.554 -0.113 0.000 2.806 370 T HA 0.130 4.481 4.350 0.000 0.000 0.290 370 T C -0.508 174.174 174.700 -0.029 0.000 0.966 370 T CA -0.383 61.677 62.100 -0.066 0.000 1.060 370 T CB 1.310 70.155 68.868 -0.038 0.000 0.927 370 T HN 0.163 nan 8.240 nan 0.000 0.485 371 E N 2.543 122.735 120.200 -0.014 0.000 2.292 371 E HA 0.265 4.615 4.350 0.000 0.000 0.265 371 E C 0.380 176.996 176.600 0.026 0.000 1.093 371 E CA -0.385 56.024 56.400 0.015 0.000 0.922 371 E CB 0.359 30.076 29.700 0.028 0.000 1.001 371 E HN 0.453 nan 8.360 nan 0.000 0.444 372 V N 0.789 120.720 119.914 0.027 0.000 3.177 372 V HA 0.746 4.867 4.120 0.000 0.000 0.319 372 V C -0.146 175.983 176.094 0.059 0.000 1.125 372 V CA -0.837 61.485 62.300 0.037 0.000 1.029 372 V CB 1.992 33.822 31.823 0.012 0.000 1.119 372 V HN 0.338 nan 8.190 nan 0.000 0.452 373 V N 0.193 120.153 119.914 0.076 0.000 2.924 373 V HA 0.563 4.683 4.120 0.000 0.000 0.300 373 V C -0.599 175.549 176.094 0.090 0.000 1.227 373 V CA 0.009 62.367 62.300 0.095 0.000 0.954 373 V CB 2.489 34.378 31.823 0.109 0.000 1.055 373 V HN 1.222 nan 8.190 nan 0.000 0.429 374 S N 6.204 121.948 115.700 0.073 0.000 2.422 374 S HA 0.729 5.199 4.470 0.000 0.000 0.308 374 S C -0.755 173.872 174.600 0.044 0.000 1.097 374 S CA -0.415 57.808 58.200 0.038 0.000 1.099 374 S CB 0.071 63.286 63.200 0.025 0.000 0.976 374 S HN 0.483 nan 8.310 nan 0.000 0.471 375 I N 4.445 125.034 120.570 0.032 0.000 2.465 375 I HA 0.541 4.711 4.170 0.000 0.000 0.291 375 I C 1.040 177.135 176.117 -0.037 0.000 1.014 375 I CA -0.531 60.745 61.300 -0.041 0.000 1.093 375 I CB 1.557 39.373 38.000 -0.305 0.000 1.267 375 I HN 0.886 nan 8.210 nan 0.000 0.431 376 G N 4.482 113.259 108.800 -0.039 0.000 2.583 376 G HA2 -0.272 3.688 3.960 0.000 0.000 0.292 376 G HA3 -0.272 3.688 3.960 0.000 0.000 0.292 376 G C 0.722 175.606 174.900 -0.027 0.000 1.203 376 G CA 0.231 45.313 45.100 -0.031 0.000 0.987 376 G HN 1.051 nan 8.290 nan 0.000 0.554 377 G N 0.110 108.888 108.800 -0.036 0.000 3.523 377 G HA2 0.530 4.490 3.960 0.000 0.000 0.270 377 G HA3 0.530 4.490 3.960 0.000 0.000 0.270 377 G C 0.487 175.331 174.900 -0.094 0.000 1.134 377 G CA 0.890 45.962 45.100 -0.047 0.000 0.825 377 G HN 0.648 nan 8.290 nan 0.000 0.534 378 K N -0.625 119.688 120.400 -0.145 0.000 2.313 378 K HA 0.668 4.988 4.320 0.000 0.000 0.235 378 K C -0.921 175.477 176.600 -0.336 0.000 1.035 378 K CA -0.703 55.393 56.287 -0.319 0.000 0.868 378 K CB 1.949 34.097 32.500 -0.586 0.000 1.232 378 K HN -0.011 nan 8.250 nan 0.000 0.459 379 T N 0.861 115.139 114.554 -0.459 0.000 3.089 379 T HA 0.416 4.766 4.350 0.000 0.000 0.340 379 T C -1.369 173.154 174.700 -0.294 0.000 1.008 379 T CA -0.611 61.332 62.100 -0.260 0.000 1.096 379 T CB -0.210 68.582 68.868 -0.127 0.000 1.024 379 T HN 0.383 nan 8.240 nan 0.000 0.477 380 Y N 2.234 122.512 120.300 -0.037 0.000 2.480 380 Y HA 0.742 5.292 4.550 0.000 0.000 0.323 380 Y C 1.123 177.007 175.900 -0.025 0.000 1.267 380 Y CA -1.145 56.936 58.100 -0.032 0.000 1.336 380 Y CB 0.747 39.186 38.460 -0.034 0.000 1.361 380 Y HN 0.782 nan 8.280 nan 0.000 0.518 381 A N 0.256 123.173 122.820 0.162 0.000 2.351 381 A HA 0.522 4.842 4.320 0.000 0.000 0.257 381 A C 1.096 178.729 177.584 0.082 0.000 1.087 381 A CA 0.103 52.189 52.037 0.082 0.000 0.798 381 A CB -0.053 18.977 19.000 0.051 0.000 1.033 381 A HN 0.972 nan 8.150 nan 0.000 0.488 382 A N 0.860 123.716 122.820 0.060 0.000 1.970 382 A HA 0.024 4.344 4.320 0.000 0.000 0.216 382 A C 2.354 179.964 177.584 0.043 0.000 1.170 382 A CA 1.859 53.932 52.037 0.059 0.000 0.645 382 A CB -1.080 17.958 19.000 0.062 0.000 0.816 382 A HN 1.549 nan 8.150 nan 0.000 0.447 383 S N 0.423 116.142 115.700 0.032 0.000 2.370 383 S HA -0.216 4.254 4.470 0.000 0.000 0.226 383 S C 1.877 176.485 174.600 0.012 0.000 1.033 383 S CA 1.479 59.692 58.200 0.022 0.000 1.011 383 S CB -0.290 62.919 63.200 0.015 0.000 0.852 383 S HN 0.471 nan 8.310 nan 0.000 0.457 384 K N 2.076 122.476 120.400 0.000 0.000 2.031 384 K HA 0.253 4.573 4.320 0.000 0.000 0.205 384 K C 2.569 179.117 176.600 -0.087 0.000 1.049 384 K CA 1.231 57.494 56.287 -0.041 0.000 0.939 384 K CB -1.152 31.317 32.500 -0.052 0.000 0.717 384 K HN 0.483 nan 8.250 nan 0.000 0.438 385 A N 1.739 124.507 122.820 -0.088 0.000 2.125 385 A HA -0.120 4.200 4.320 0.000 0.000 0.219 385 A C 0.994 178.605 177.584 0.045 0.000 1.156 385 A CA 0.621 52.597 52.037 -0.103 0.000 0.671 385 A CB -0.245 18.698 19.000 -0.094 0.000 0.794 385 A HN 0.178 nan 8.150 nan 0.000 0.459 386 E N -0.151 120.087 120.200 0.064 0.000 2.417 386 E HA 0.257 4.607 4.350 0.000 0.000 0.261 386 E C 1.173 177.836 176.600 0.105 0.000 1.000 386 E CA 0.936 57.397 56.400 0.102 0.000 0.919 386 E CB 0.238 29.980 29.700 0.070 0.000 0.955 386 E HN 0.656 nan 8.360 nan 0.000 0.455 387 G N 3.791 112.673 108.800 0.135 0.000 2.233 387 G HA2 -0.292 3.669 3.960 0.000 0.000 0.270 387 G HA3 -0.292 3.669 3.960 0.000 0.000 0.270 387 G C 0.337 175.275 174.900 0.064 0.000 1.011 387 G CA 0.859 46.015 45.100 0.093 0.000 0.762 387 G HN 0.734 nan 8.290 nan 0.000 0.511 388 H N 0.288 119.356 119.070 -0.004 0.000 2.481 388 H HA 0.459 5.015 4.556 0.000 0.000 0.339 388 H C -0.515 174.720 175.328 -0.156 0.000 1.131 388 H CA -0.394 55.538 56.048 -0.194 0.000 1.301 388 H CB 1.184 30.666 29.762 -0.468 0.000 1.476 388 H HN 0.149 nan 8.280 nan 0.000 0.529 389 N N 4.317 122.578 118.700 -0.732 0.000 2.446 389 N HA 0.053 4.793 4.740 0.000 0.000 0.265 389 N C -0.389 174.905 175.510 -0.360 0.000 0.975 389 N CA -0.364 52.504 53.050 -0.305 0.000 0.928 389 N CB 0.231 38.579 38.487 -0.233 0.000 1.160 389 N HN 0.418 nan 8.380 nan 0.000 0.495 390 F N 1.918 121.933 119.950 0.108 0.000 2.765 390 F HA 0.224 4.752 4.527 0.000 0.000 0.302 390 F C 2.101 177.947 175.800 0.076 0.000 1.111 390 F CA 0.060 58.142 58.000 0.137 0.000 1.359 390 F CB 0.316 39.397 39.000 0.134 0.000 1.097 390 F HN 0.469 nan 8.300 nan 0.000 0.577 391 K N 0.953 121.460 120.400 0.179 0.000 2.108 391 K HA 0.112 4.433 4.320 0.000 0.000 0.204 391 K C 2.203 178.830 176.600 0.046 0.000 1.036 391 K CA 1.046 57.398 56.287 0.109 0.000 0.965 391 K CB -0.276 32.275 32.500 0.086 0.000 0.804 391 K HN 0.095 nan 8.250 nan 0.000 0.454 392 A N 0.782 123.599 122.820 -0.006 0.000 2.066 392 A HA -0.039 4.281 4.320 0.000 0.000 0.218 392 A C 0.410 177.959 177.584 -0.059 0.000 1.157 392 A CA 0.851 52.864 52.037 -0.040 0.000 0.670 392 A CB -0.017 18.940 19.000 -0.071 0.000 0.804 392 A HN 0.517 nan 8.150 nan 0.000 0.453 393 Q N -0.649 119.100 119.800 -0.085 0.000 3.761 393 Q HA 0.191 4.531 4.340 0.000 0.000 0.206 393 Q C -2.673 173.351 176.000 0.041 0.000 0.900 393 Q CA -1.697 54.068 55.803 -0.064 0.000 0.737 393 Q CB 2.400 31.034 28.738 -0.173 0.000 1.454 393 Q HN 0.358 nan 8.270 nan 0.000 0.448 394 P HA -0.044 nan 4.420 nan 0.000 0.338 394 P C -0.779 176.619 177.300 0.165 0.000 1.417 394 P CA 0.125 63.341 63.100 0.193 0.000 0.868 394 P CB -0.108 31.692 31.700 0.166 0.000 2.131 395 D N -1.389 119.106 120.400 0.159 0.000 4.755 395 D HA -0.061 4.579 4.640 0.000 0.000 0.197 395 D C -0.664 175.713 176.300 0.127 0.000 1.031 395 D CA 0.486 54.563 54.000 0.129 0.000 1.058 395 D CB -1.272 39.579 40.800 0.085 0.000 0.992 395 D HN 0.336 nan 8.370 nan 0.000 0.549 396 L N 1.239 122.564 121.223 0.170 0.000 2.582 396 L HA 0.759 5.099 4.340 0.000 0.000 0.257 396 L C -1.288 175.696 176.870 0.190 0.000 0.974 396 L CA -0.611 54.334 54.840 0.174 0.000 0.851 396 L CB 1.896 44.053 42.059 0.164 0.000 1.424 396 L HN 0.769 nan 8.230 nan 0.000 0.412 397 A N 2.425 125.323 122.820 0.130 0.000 2.354 397 A HA 0.618 4.938 4.320 0.000 0.000 0.269 397 A C 0.155 177.776 177.584 0.062 0.000 1.109 397 A CA -0.349 51.726 52.037 0.064 0.000 0.800 397 A CB 0.087 19.110 19.000 0.038 0.000 1.045 397 A HN 0.822 nan 8.150 nan 0.000 0.489 398 E N 0.471 120.611 120.200 -0.100 0.000 3.136 398 E HA 0.394 4.744 4.350 0.000 0.000 0.271 398 E C 0.570 177.136 176.600 -0.057 0.000 1.454 398 E CA -0.007 56.250 56.400 -0.237 0.000 1.194 398 E CB 0.355 29.879 29.700 -0.293 0.000 1.175 398 E HN 0.805 nan 8.360 nan 0.000 0.726 399 A N 0.235 123.020 122.820 -0.058 0.000 2.351 399 A HA 0.472 4.793 4.320 0.000 0.000 0.257 399 A C -0.175 177.396 177.584 -0.021 0.000 1.087 399 A CA -0.040 51.992 52.037 -0.008 0.000 0.798 399 A CB 0.366 19.366 19.000 0.000 0.000 1.033 399 A HN 0.547 nan 8.150 nan 0.000 0.488 400 A N 0.463 123.278 122.820 -0.008 0.000 2.520 400 A HA 0.466 4.786 4.320 0.000 0.000 0.245 400 A C 1.192 178.768 177.584 -0.014 0.000 1.072 400 A CA 0.435 52.466 52.037 -0.011 0.000 0.761 400 A CB -0.126 18.871 19.000 -0.005 0.000 1.004 400 A HN 1.884 nan 8.150 nan 0.000 0.499 401 A N 2.244 125.053 122.820 -0.017 0.000 2.014 401 A HA 0.432 4.752 4.320 0.000 0.000 0.210 401 A C 1.229 178.808 177.584 -0.009 0.000 1.188 401 A CA 1.661 53.688 52.037 -0.016 0.000 0.731 401 A CB -0.175 18.812 19.000 -0.022 0.000 0.858 401 A HN 1.347 nan 8.150 nan 0.000 0.464 402 T N -4.325 110.223 114.554 -0.010 0.000 2.681 402 T HA 0.494 4.844 4.350 0.000 0.000 0.296 402 T C -0.471 174.223 174.700 -0.009 0.000 1.157 402 T CA -0.360 61.735 62.100 -0.008 0.000 1.025 402 T CB 0.805 69.667 68.868 -0.009 0.000 1.441 402 T HN -0.055 nan 8.240 nan 0.000 0.504 403 T N 2.463 117.010 114.554 -0.012 0.000 2.884 403 T HA 0.410 4.760 4.350 0.000 0.000 0.298 403 T C 0.187 174.880 174.700 -0.011 0.000 0.998 403 T CA -0.277 61.815 62.100 -0.013 0.000 1.124 403 T CB 0.459 69.317 68.868 -0.017 0.000 0.931 403 T HN 0.695 nan 8.240 nan 0.000 0.531 404 T N 4.504 119.052 114.554 -0.009 0.000 2.853 404 T HA 0.086 4.436 4.350 0.000 0.000 0.298 404 T C 0.565 175.260 174.700 -0.008 0.000 0.978 404 T CA -0.162 61.933 62.100 -0.008 0.000 1.152 404 T CB 0.183 69.047 68.868 -0.006 0.000 0.914 404 T HN 0.509 nan 8.240 nan 0.000 0.539 405 E N 2.925 123.121 120.200 -0.008 0.000 2.313 405 E HA 0.149 4.499 4.350 0.000 0.000 0.276 405 E C 0.135 176.731 176.600 -0.006 0.000 1.031 405 E CA -0.578 55.818 56.400 -0.007 0.000 0.857 405 E CB 0.280 29.976 29.700 -0.007 0.000 1.040 405 E HN 0.607 nan 8.360 nan 0.000 0.408 406 N N 2.321 121.017 118.700 -0.006 0.000 2.667 406 N HA -0.164 4.577 4.740 0.000 0.000 0.263 406 N C -2.106 173.401 175.510 -0.004 0.000 1.038 406 N CA 0.076 53.123 53.050 -0.005 0.000 0.749 406 N CB -0.507 37.977 38.487 -0.004 0.000 0.892 406 N HN 0.475 nan 8.380 nan 0.000 0.546 407 P HA -0.158 nan 4.420 nan 0.000 0.219 407 P C 1.366 178.664 177.300 -0.003 0.000 1.150 407 P CA 0.892 63.990 63.100 -0.004 0.000 0.814 407 P CB 0.276 31.973 31.700 -0.005 0.000 0.787 408 L N -0.949 120.272 121.223 -0.003 0.000 2.083 408 L HA -0.175 4.165 4.340 0.000 0.000 0.209 408 L C 2.932 179.801 176.870 -0.002 0.000 1.083 408 L CA 1.442 56.281 54.840 -0.003 0.000 0.752 408 L CB -0.890 41.167 42.059 -0.003 0.000 0.899 408 L HN -0.022 nan 8.230 nan 0.000 0.433 409 Q N 0.282 120.080 119.800 -0.002 0.000 2.016 409 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 409 Q C 2.208 178.207 176.000 -0.001 0.000 0.978 409 Q CA 1.587 57.389 55.803 -0.002 0.000 0.833 409 Q CB 0.009 28.746 28.738 -0.002 0.000 0.895 409 Q HN 0.292 nan 8.270 nan 0.000 0.427 410 K N -0.076 120.323 120.400 -0.001 0.000 2.063 410 K HA -0.148 4.172 4.320 0.000 0.000 0.208 410 K C 1.980 178.580 176.600 0.000 0.000 1.048 410 K CA 1.491 57.777 56.287 -0.001 0.000 0.928 410 K CB -0.265 32.234 32.500 -0.001 0.000 0.713 410 K HN 0.249 nan 8.250 nan 0.000 0.442 411 I N 0.918 121.488 120.570 -0.000 0.000 2.315 411 I HA -0.227 3.943 4.170 0.000 0.000 0.248 411 I C 1.469 177.586 176.117 0.001 0.000 1.117 411 I CA 1.194 62.494 61.300 0.000 0.000 1.404 411 I CB -0.290 37.709 38.000 -0.000 0.000 1.071 411 I HN 0.093 nan 8.210 nan 0.000 0.419 412 D N 1.129 121.529 120.400 -0.000 0.000 2.144 412 D HA -0.101 4.539 4.640 0.000 0.000 0.200 412 D C 2.276 178.577 176.300 0.000 0.000 0.978 412 D CA 1.345 55.345 54.000 0.000 0.000 0.833 412 D CB -0.023 40.777 40.800 -0.001 0.000 0.961 412 D HN 0.309 nan 8.370 nan 0.000 0.470 413 A N 0.552 123.373 122.820 0.000 0.000 1.930 413 A HA 0.048 4.368 4.320 0.000 0.000 0.217 413 A C 2.220 179.805 177.584 0.001 0.000 1.175 413 A CA 1.738 53.775 52.037 0.001 0.000 0.627 413 A CB -0.728 18.272 19.000 0.001 0.000 0.815 413 A HN 0.228 nan 8.150 nan 0.000 0.443 414 A N -0.141 122.680 122.820 0.002 0.000 1.858 414 A HA -0.048 4.272 4.320 0.000 0.000 0.216 414 A C 2.157 179.743 177.584 0.003 0.000 1.190 414 A CA 1.471 53.509 52.037 0.003 0.000 0.617 414 A CB -0.634 18.368 19.000 0.003 0.000 0.827 414 A HN 0.450 nan 8.150 nan 0.000 0.443 415 L N -0.831 120.394 121.223 0.002 0.000 2.131 415 L HA -0.199 4.141 4.340 0.000 0.000 0.210 415 L C 3.086 179.957 176.870 0.002 0.000 1.092 415 L CA 0.945 55.787 54.840 0.002 0.000 0.759 415 L CB -0.536 41.525 42.059 0.002 0.000 0.903 415 L HN 0.488 nan 8.230 nan 0.000 0.435 416 A N -0.360 122.461 122.820 0.002 0.000 1.908 416 A HA -0.266 4.055 4.320 0.000 0.000 0.218 416 A C 2.170 179.755 177.584 0.001 0.000 1.181 416 A CA 1.595 53.633 52.037 0.001 0.000 0.627 416 A CB -0.401 18.600 19.000 0.001 0.000 0.818 416 A HN 0.481 nan 8.150 nan 0.000 0.445 417 Q N -0.501 119.301 119.800 0.002 0.000 2.020 417 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 417 Q C 2.176 178.178 176.000 0.003 0.000 0.982 417 Q CA 1.752 57.556 55.803 0.003 0.000 0.838 417 Q CB -0.456 28.285 28.738 0.004 0.000 0.899 417 Q HN 0.486 nan 8.270 nan 0.000 0.423 418 V N 1.359 121.275 119.914 0.004 0.000 2.282 418 V HA -0.308 3.812 4.120 0.000 0.000 0.249 418 V C 1.511 177.607 176.094 0.004 0.000 1.057 418 V CA 2.288 64.590 62.300 0.004 0.000 1.032 418 V CB -0.629 31.197 31.823 0.005 0.000 0.645 418 V HN 0.345 nan 8.190 nan 0.000 0.447 419 D N -0.519 119.883 120.400 0.003 0.000 2.092 419 D HA -0.192 4.448 4.640 0.000 0.000 0.193 419 D C 2.350 178.651 176.300 0.001 0.000 0.994 419 D CA 1.938 55.940 54.000 0.002 0.000 0.828 419 D CB -0.246 40.555 40.800 0.002 0.000 0.963 419 D HN 0.426 nan 8.370 nan 0.000 0.450 420 T N -0.678 113.877 114.554 0.001 0.000 2.759 420 T HA -0.123 4.228 4.350 0.000 0.000 0.269 420 T C 1.955 176.655 174.700 -0.000 0.000 1.042 420 T CA 0.909 63.009 62.100 -0.000 0.000 1.140 420 T CB -0.332 68.535 68.868 -0.001 0.000 0.864 420 T HN 0.088 nan 8.240 nan 0.000 0.455 421 L N -0.006 121.218 121.223 0.001 0.000 2.046 421 L HA -0.038 4.302 4.340 0.000 0.000 0.208 421 L C 3.080 179.952 176.870 0.003 0.000 1.077 421 L CA 1.525 56.366 54.840 0.002 0.000 0.747 421 L CB -0.533 41.529 42.059 0.004 0.000 0.896 421 L HN 0.220 nan 8.230 nan 0.000 0.432 422 R N 0.108 120.610 120.500 0.003 0.000 2.092 422 R HA -0.109 4.231 4.340 0.000 0.000 0.231 422 R C 2.636 178.938 176.300 0.004 0.000 1.119 422 R CA 1.547 57.650 56.100 0.004 0.000 0.970 422 R CB -0.422 29.880 30.300 0.004 0.000 0.864 422 R HN 0.480 nan 8.270 nan 0.000 0.440 423 S N 0.911 116.612 115.700 0.002 0.000 2.383 423 S HA -0.141 4.329 4.470 0.000 0.000 0.227 423 S C 1.463 176.062 174.600 -0.002 0.000 1.026 423 S CA 1.328 59.528 58.200 0.000 0.000 0.981 423 S CB -0.176 63.023 63.200 -0.002 0.000 0.818 423 S HN 0.132 nan 8.310 nan 0.000 0.472 424 D N 1.861 122.259 120.400 -0.003 0.000 2.117 424 D HA 0.024 4.664 4.640 0.000 0.000 0.197 424 D C 1.914 178.212 176.300 -0.004 0.000 0.987 424 D CA 1.005 54.999 54.000 -0.009 0.000 0.829 424 D CB -0.389 40.405 40.800 -0.010 0.000 0.961 424 D HN 0.405 nan 8.370 nan 0.000 0.460 425 L N -0.215 121.012 121.223 0.007 0.000 2.005 425 L HA -0.019 4.321 4.340 0.000 0.000 0.207 425 L C 2.596 179.487 176.870 0.035 0.000 1.072 425 L CA 1.486 56.340 54.840 0.023 0.000 0.744 425 L CB -0.835 41.234 42.059 0.018 0.000 0.895 425 L HN 0.072 nan 8.230 nan 0.000 0.433 426 G N -0.420 108.394 108.800 0.023 0.000 2.402 426 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 426 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 426 G C 1.757 176.674 174.900 0.028 0.000 1.162 426 G CA 0.714 45.830 45.100 0.027 0.000 0.777 426 G HN 0.448 nan 8.290 nan 0.000 0.539 427 A N 0.058 122.885 122.820 0.011 0.000 2.070 427 A HA 0.130 4.451 4.320 0.000 0.000 0.220 427 A C 2.540 180.118 177.584 -0.010 0.000 1.159 427 A CA 1.597 53.634 52.037 -0.001 0.000 0.656 427 A CB -0.370 18.623 19.000 -0.012 0.000 0.800 427 A HN 0.247 nan 8.150 nan 0.000 0.453 428 V N -0.262 119.650 119.914 -0.003 0.000 2.244 428 V HA -0.342 3.778 4.120 0.000 0.000 0.244 428 V C 2.530 178.669 176.094 0.075 0.000 1.042 428 V CA 2.249 64.523 62.300 -0.044 0.000 1.006 428 V CB -1.030 30.799 31.823 0.011 0.000 0.641 428 V HN 0.674 nan 8.190 nan 0.000 0.446 429 Q N 0.377 120.312 119.800 0.225 0.000 1.954 429 Q HA -0.318 4.022 4.340 0.000 0.000 0.215 429 Q C 2.168 178.286 176.000 0.195 0.000 1.026 429 Q CA 2.315 58.282 55.803 0.273 0.000 0.881 429 Q CB -0.526 28.282 28.738 0.116 0.000 0.977 429 Q HN 0.595 nan 8.270 nan 0.000 0.416 430 N N 0.305 119.058 118.700 0.089 0.000 2.132 430 N HA -0.183 4.557 4.740 0.000 0.000 0.191 430 N C 1.653 177.185 175.510 0.035 0.000 1.015 430 N CA 1.450 54.530 53.050 0.051 0.000 0.864 430 N CB -0.286 38.214 38.487 0.023 0.000 1.006 430 N HN 0.286 nan 8.380 nan 0.000 0.430 431 R N -0.420 120.077 120.500 -0.004 0.000 2.092 431 R HA 0.021 4.361 4.340 0.000 0.000 0.231 431 R C 2.101 178.362 176.300 -0.065 0.000 1.119 431 R CA 0.756 56.810 56.100 -0.076 0.000 0.970 431 R CB -0.429 29.761 30.300 -0.183 0.000 0.864 431 R HN 0.220 nan 8.270 nan 0.000 0.440 432 F N 1.777 121.717 119.950 -0.016 0.000 2.102 432 F HA -0.197 4.330 4.527 0.000 0.000 0.298 432 F C 2.201 177.993 175.800 -0.012 0.000 1.105 432 F CA 1.090 59.080 58.000 -0.016 0.000 1.239 432 F CB -0.168 38.817 39.000 -0.024 0.000 0.991 432 F HN 0.019 nan 8.300 nan 0.000 0.474 433 N N -0.378 118.431 118.700 0.181 0.000 2.069 433 N HA -0.186 4.554 4.740 0.000 0.000 0.191 433 N C 2.036 177.582 175.510 0.060 0.000 1.031 433 N CA 1.470 54.577 53.050 0.096 0.000 0.852 433 N CB -0.949 37.577 38.487 0.065 0.000 1.018 433 N HN 0.111 nan 8.380 nan 0.000 0.423 434 S N 0.323 116.047 115.700 0.041 0.000 2.370 434 S HA -0.051 4.419 4.470 0.000 0.000 0.226 434 S C 1.929 176.539 174.600 0.017 0.000 1.033 434 S CA 1.298 59.508 58.200 0.017 0.000 1.011 434 S CB -0.232 62.966 63.200 -0.002 0.000 0.852 434 S HN 0.468 nan 8.310 nan 0.000 0.457 435 A N 0.873 123.707 122.820 0.024 0.000 1.929 435 A HA 0.073 4.393 4.320 0.000 0.000 0.216 435 A C 2.041 179.654 177.584 0.048 0.000 1.176 435 A CA 1.077 53.129 52.037 0.026 0.000 0.628 435 A CB -0.599 18.411 19.000 0.018 0.000 0.816 435 A HN 0.586 nan 8.150 nan 0.000 0.444 436 I N -0.949 119.663 120.570 0.070 0.000 2.286 436 I HA -0.200 3.970 4.170 0.000 0.000 0.248 436 I C 2.612 178.750 176.117 0.035 0.000 1.115 436 I CA 1.610 62.946 61.300 0.059 0.000 1.392 436 I CB -0.357 37.681 38.000 0.063 0.000 1.065 436 I HN 0.251 nan 8.210 nan 0.000 0.418 437 T N 0.251 114.823 114.554 0.029 0.000 2.770 437 T HA -0.120 4.230 4.350 0.000 0.000 0.263 437 T C 1.817 176.524 174.700 0.012 0.000 1.039 437 T CA 1.148 63.259 62.100 0.017 0.000 1.142 437 T CB -0.176 68.700 68.868 0.014 0.000 0.868 437 T HN 0.291 nan 8.240 nan 0.000 0.435 438 N N 1.000 119.707 118.700 0.012 0.000 2.007 438 N HA -0.073 4.667 4.740 0.000 0.000 0.197 438 N C 1.990 177.506 175.510 0.011 0.000 1.050 438 N CA 1.402 54.457 53.050 0.009 0.000 0.856 438 N CB -0.512 37.980 38.487 0.008 0.000 1.050 438 N HN 0.314 nan 8.380 nan 0.000 0.423 439 L N 0.582 121.816 121.223 0.018 0.000 1.990 439 L HA -0.160 4.181 4.340 0.000 0.000 0.213 439 L C 2.607 179.486 176.870 0.014 0.000 1.072 439 L CA 1.640 56.493 54.840 0.022 0.000 0.755 439 L CB -1.074 41.004 42.059 0.032 0.000 0.889 439 L HN 0.263 nan 8.230 nan 0.000 0.432 440 G N -0.446 108.363 108.800 0.015 0.000 2.469 440 G HA2 -0.300 3.660 3.960 0.000 0.000 0.219 440 G HA3 -0.300 3.660 3.960 0.000 0.000 0.219 440 G C 1.445 176.344 174.900 -0.002 0.000 1.150 440 G CA 1.026 46.131 45.100 0.008 0.000 0.763 440 G HN 0.372 nan 8.290 nan 0.000 0.561 441 N N 0.290 118.988 118.700 -0.003 0.000 2.106 441 N HA -0.132 4.609 4.740 0.000 0.000 0.188 441 N C 2.645 178.143 175.510 -0.021 0.000 1.029 441 N CA 2.028 55.071 53.050 -0.011 0.000 0.848 441 N CB -0.362 38.120 38.487 -0.008 0.000 1.007 441 N HN 0.484 nan 8.380 nan 0.000 0.423 442 T N -0.800 113.744 114.554 -0.017 0.000 2.833 442 T HA -0.035 4.316 4.350 0.000 0.000 0.269 442 T C 2.216 176.889 174.700 -0.046 0.000 1.054 442 T CA 0.779 62.861 62.100 -0.031 0.000 1.135 442 T CB -0.676 68.184 68.868 -0.012 0.000 0.869 442 T HN -0.119 nan 8.240 nan 0.000 0.466 443 V N 2.857 122.756 119.914 -0.025 0.000 2.237 443 V HA -0.213 3.907 4.120 0.000 0.000 0.245 443 V C 2.854 178.921 176.094 -0.045 0.000 1.046 443 V CA 1.992 64.277 62.300 -0.025 0.000 1.007 443 V CB -0.771 31.049 31.823 -0.004 0.000 0.638 443 V HN 0.518 nan 8.190 nan 0.000 0.445 444 N N 0.668 119.346 118.700 -0.037 0.000 2.137 444 N HA -0.170 4.570 4.740 0.000 0.000 0.190 444 N C 1.639 177.111 175.510 -0.064 0.000 1.017 444 N CA 1.524 54.549 53.050 -0.041 0.000 0.859 444 N CB -0.426 38.043 38.487 -0.029 0.000 1.002 444 N HN 0.542 nan 8.380 nan 0.000 0.428 445 N N 1.123 119.777 118.700 -0.076 0.000 2.171 445 N HA -0.029 4.711 4.740 0.000 0.000 0.184 445 N C 2.025 177.429 175.510 -0.177 0.000 1.021 445 N CA 0.457 53.444 53.050 -0.105 0.000 0.854 445 N CB -0.411 38.020 38.487 -0.093 0.000 0.994 445 N HN 0.270 nan 8.380 nan 0.000 0.426 446 L N 0.985 122.072 121.223 -0.227 0.000 2.046 446 L HA -0.161 4.179 4.340 0.000 0.000 0.208 446 L C 2.739 179.423 176.870 -0.310 0.000 1.077 446 L CA 1.636 56.223 54.840 -0.422 0.000 0.747 446 L CB -1.111 40.726 42.059 -0.370 0.000 0.896 446 L HN 0.325 nan 8.230 nan 0.000 0.432 447 T N -2.977 111.483 114.554 -0.157 0.000 2.720 447 T HA -0.265 4.085 4.350 0.000 0.000 0.268 447 T C 2.149 176.787 174.700 -0.103 0.000 1.037 447 T CA 1.834 63.878 62.100 -0.095 0.000 1.144 447 T CB -0.457 68.377 68.868 -0.056 0.000 0.864 447 T HN 0.318 nan 8.240 nan 0.000 0.444 448 S N 0.265 115.899 115.700 -0.110 0.000 2.370 448 S HA -0.103 4.367 4.470 0.000 0.000 0.226 448 S C 2.090 176.625 174.600 -0.108 0.000 1.033 448 S CA 1.588 59.735 58.200 -0.089 0.000 1.011 448 S CB -0.800 62.355 63.200 -0.074 0.000 0.852 448 S HN 0.481 nan 8.310 nan 0.000 0.457 449 V N 3.447 123.247 119.914 -0.191 0.000 2.358 449 V HA -0.168 3.952 4.120 0.000 0.000 0.246 449 V C 2.655 178.698 176.094 -0.085 0.000 1.047 449 V CA 2.083 64.273 62.300 -0.182 0.000 1.035 449 V CB -1.028 30.620 31.823 -0.292 0.000 0.658 449 V HN 0.693 nan 8.190 nan 0.000 0.452 450 R N 1.612 122.067 120.500 -0.075 0.000 2.139 450 R HA -0.179 4.161 4.340 0.000 0.000 0.243 450 R C 2.228 178.545 176.300 0.029 0.000 1.145 450 R CA 1.818 57.952 56.100 0.057 0.000 0.976 450 R CB -1.510 28.842 30.300 0.087 0.000 0.866 450 R HN 0.477 nan 8.270 nan 0.000 0.449 451 S N 0.528 116.223 115.700 -0.008 0.000 2.420 451 S HA -0.179 4.291 4.470 0.000 0.000 0.237 451 S C 1.917 176.522 174.600 0.008 0.000 1.023 451 S CA 1.305 59.501 58.200 -0.007 0.000 0.991 451 S CB -0.154 63.032 63.200 -0.022 0.000 0.792 451 S HN 0.558 nan 8.310 nan 0.000 0.488 452 R N -0.060 120.450 120.500 0.016 0.000 2.073 452 R HA 0.173 4.513 4.340 0.000 0.000 0.229 452 R C 2.287 178.607 176.300 0.034 0.000 1.120 452 R CA 1.683 57.798 56.100 0.025 0.000 0.967 452 R CB -0.330 29.987 30.300 0.028 0.000 0.862 452 R HN 0.471 nan 8.270 nan 0.000 0.436 453 I N 0.997 121.596 120.570 0.049 0.000 2.270 453 I HA -0.138 4.033 4.170 0.000 0.000 0.239 453 I C 0.288 176.427 176.117 0.036 0.000 1.080 453 I CA 0.296 61.625 61.300 0.048 0.000 1.383 453 I CB -0.214 37.827 38.000 0.068 0.000 1.097 453 I HN 0.135 nan 8.210 nan 0.000 0.420 454 E N 2.936 123.160 120.200 0.039 0.000 2.271 454 E HA 0.029 4.379 4.350 0.000 0.000 0.255 454 E C -0.714 175.893 176.600 0.012 0.000 1.177 454 E CA -0.176 56.238 56.400 0.023 0.000 0.946 454 E CB -0.447 29.264 29.700 0.019 0.000 1.009 454 E HN 0.348 nan 8.360 nan 0.000 0.451 455 D N 2.128 122.535 120.400 0.012 0.000 2.374 455 D HA 0.698 5.338 4.640 0.000 0.000 0.239 455 D C -0.750 175.555 176.300 0.008 0.000 0.991 455 D CA -0.716 53.292 54.000 0.012 0.000 0.960 455 D CB 1.411 42.222 40.800 0.019 0.000 1.284 455 D HN 0.496 nan 8.370 nan 0.000 0.512 456 S N -0.414 115.295 115.700 0.016 0.000 2.701 456 S HA 0.387 4.857 4.470 0.000 0.000 0.267 456 S C -1.986 172.643 174.600 0.048 0.000 1.034 456 S CA -1.164 57.048 58.200 0.020 0.000 0.867 456 S CB 0.431 63.629 63.200 -0.004 0.000 1.123 456 S HN 0.466 nan 8.310 nan 0.000 0.470 457 D N 0.566 121.005 120.400 0.065 0.000 2.362 457 D HA 0.853 5.493 4.640 0.000 0.000 0.247 457 D C -0.477 175.940 176.300 0.196 0.000 1.050 457 D CA -0.026 54.040 54.000 0.110 0.000 0.839 457 D CB 1.377 42.220 40.800 0.072 0.000 1.283 457 D HN 0.656 nan 8.370 nan 0.000 0.477 458 Y N 1.252 121.554 120.300 0.003 0.000 3.017 458 Y HA 0.644 5.194 4.550 -0.000 0.000 0.267 458 Y C 0.914 176.815 175.900 0.002 0.000 1.967 458 Y CA -0.151 57.950 58.100 0.002 0.000 1.048 458 Y CB -0.049 38.413 38.460 0.002 0.000 2.447 458 Y HN 0.327 nan 8.280 nan 0.000 0.389 459 A N 1.404 123.801 122.820 -0.706 0.000 2.200 459 A HA -0.229 4.091 4.320 0.000 0.000 0.210 459 A C 1.901 179.381 177.584 -0.175 0.000 1.266 459 A CA 3.950 55.746 52.037 -0.401 0.000 0.839 459 A CB -1.956 16.753 19.000 -0.485 0.000 0.813 459 A HN 0.963 nan 8.150 nan 0.000 0.520 460 T N 0.096 114.566 114.554 -0.140 0.000 2.531 460 T HA -0.264 4.087 4.350 0.000 0.000 0.261 460 T C 1.707 176.395 174.700 -0.021 0.000 1.141 460 T CA 2.078 64.145 62.100 -0.054 0.000 1.176 460 T CB -0.700 68.158 68.868 -0.018 0.000 0.863 460 T HN 0.632 nan 8.240 nan 0.000 0.424 461 E N 0.053 120.261 120.200 0.014 0.000 2.204 461 E HA -0.059 4.292 4.350 0.000 0.000 0.195 461 E C 2.320 178.934 176.600 0.023 0.000 0.990 461 E CA 0.568 56.985 56.400 0.029 0.000 0.821 461 E CB -0.247 29.486 29.700 0.054 0.000 0.750 461 E HN 0.196 nan 8.360 nan 0.000 0.477 462 V N 0.227 120.152 119.914 0.018 0.000 2.427 462 V HA -0.221 3.899 4.120 0.000 0.000 0.248 462 V C 2.301 178.392 176.094 -0.005 0.000 1.051 462 V CA 1.905 64.214 62.300 0.015 0.000 1.048 462 V CB 0.062 31.895 31.823 0.015 0.000 0.666 462 V HN 0.205 nan 8.190 nan 0.000 0.456 463 S N -0.087 115.599 115.700 -0.024 0.000 2.383 463 S HA -0.165 4.306 4.470 0.000 0.000 0.227 463 S C 1.813 176.406 174.600 -0.012 0.000 1.026 463 S CA 1.591 59.777 58.200 -0.024 0.000 0.981 463 S CB -0.413 62.765 63.200 -0.037 0.000 0.818 463 S HN 0.717 nan 8.310 nan 0.000 0.472 464 N N 1.267 119.963 118.700 -0.006 0.000 2.058 464 N HA -0.012 4.728 4.740 0.000 0.000 0.191 464 N C 1.541 177.053 175.510 0.003 0.000 1.037 464 N CA 1.276 54.326 53.050 -0.001 0.000 0.848 464 N CB -0.370 38.119 38.487 0.004 0.000 1.021 464 N HN 0.378 nan 8.380 nan 0.000 0.422 465 M N -0.142 119.462 119.600 0.007 0.000 2.506 465 M HA 0.121 4.601 4.480 0.000 0.000 0.260 465 M C 2.029 178.333 176.300 0.007 0.000 1.104 465 M CA 0.509 55.814 55.300 0.009 0.000 1.112 465 M CB -0.806 31.803 32.600 0.015 0.000 1.401 465 M HN 0.025 nan 8.290 nan 0.000 0.473 466 S N 0.415 116.117 115.700 0.004 0.000 2.388 466 S HA -0.044 4.427 4.470 0.000 0.000 0.223 466 S C 2.091 176.690 174.600 -0.001 0.000 1.034 466 S CA 0.641 58.842 58.200 0.002 0.000 0.963 466 S CB -0.011 63.188 63.200 -0.002 0.000 0.827 466 S HN 0.414 nan 8.310 nan 0.000 0.481 467 R N 1.417 121.915 120.500 -0.003 0.000 2.096 467 R HA 0.021 4.361 4.340 0.000 0.000 0.235 467 R C 2.053 178.352 176.300 -0.001 0.000 1.127 467 R CA 1.674 57.772 56.100 -0.004 0.000 0.968 467 R CB -0.978 29.319 30.300 -0.006 0.000 0.861 467 R HN 0.403 nan 8.270 nan 0.000 0.440 468 A N 1.081 123.902 122.820 0.001 0.000 1.969 468 A HA -0.148 4.172 4.320 0.000 0.000 0.218 468 A C 2.185 179.770 177.584 0.003 0.000 1.169 468 A CA 1.143 53.181 52.037 0.002 0.000 0.635 468 A CB -0.326 18.676 19.000 0.004 0.000 0.810 468 A HN 0.520 nan 8.150 nan 0.000 0.445 469 Q N -0.423 119.379 119.800 0.003 0.000 1.993 469 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 469 Q C 2.017 178.018 176.000 0.002 0.000 0.984 469 Q CA 1.767 57.572 55.803 0.003 0.000 0.837 469 Q CB -0.306 28.434 28.738 0.004 0.000 0.902 469 Q HN 0.725 nan 8.270 nan 0.000 0.423 470 I N 0.480 121.050 120.570 0.001 0.000 2.394 470 I HA -0.247 3.924 4.170 0.000 0.000 0.251 470 I C 2.306 178.423 176.117 0.000 0.000 1.136 470 I CA 0.620 61.920 61.300 0.000 0.000 1.425 470 I CB -0.161 37.839 38.000 -0.001 0.000 1.079 470 I HN 0.258 nan 8.210 nan 0.000 0.425 471 L N 0.406 121.629 121.223 0.000 0.000 2.017 471 L HA -0.260 4.080 4.340 0.000 0.000 0.208 471 L C 2.637 179.508 176.870 0.001 0.000 1.073 471 L CA 1.684 56.524 54.840 0.000 0.000 0.745 471 L CB -0.189 41.870 42.059 0.000 0.000 0.894 471 L HN 0.271 nan 8.230 nan 0.000 0.432 472 Q N -1.063 118.738 119.800 0.001 0.000 2.172 472 Q HA -0.225 4.115 4.340 0.000 0.000 0.200 472 Q C 2.149 178.150 176.000 0.002 0.000 0.964 472 Q CA 1.178 56.982 55.803 0.002 0.000 0.855 472 Q CB 0.003 28.743 28.738 0.003 0.000 0.918 472 Q HN 0.600 nan 8.270 nan 0.000 0.444 473 Q N -0.069 119.732 119.800 0.002 0.000 2.167 473 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 473 Q C 2.039 178.040 176.000 0.001 0.000 0.970 473 Q CA 1.074 56.878 55.803 0.002 0.000 0.855 473 Q CB -0.052 28.687 28.738 0.001 0.000 0.911 473 Q HN 0.367 nan 8.270 nan 0.000 0.438 474 A N 0.540 123.360 122.820 0.001 0.000 1.930 474 A HA -0.097 4.223 4.320 0.000 0.000 0.217 474 A C 2.208 179.792 177.584 0.001 0.000 1.175 474 A CA 1.566 53.603 52.037 0.000 0.000 0.627 474 A CB -0.982 18.018 19.000 0.000 0.000 0.815 474 A HN 0.482 nan 8.150 nan 0.000 0.443 475 G N -1.569 107.232 108.800 0.001 0.000 2.418 475 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 475 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 475 G C 1.645 176.546 174.900 0.001 0.000 1.158 475 G CA 1.638 46.738 45.100 0.001 0.000 0.771 475 G HN 0.441 nan 8.290 nan 0.000 0.545 476 T N -0.046 114.509 114.554 0.001 0.000 2.915 476 T HA -0.080 4.270 4.350 0.000 0.000 0.269 476 T C 2.604 177.305 174.700 0.001 0.000 1.071 476 T CA 1.825 63.925 62.100 0.001 0.000 1.132 476 T CB -0.312 68.557 68.868 0.002 0.000 0.878 476 T HN 0.281 nan 8.240 nan 0.000 0.479 477 S N -0.253 115.447 115.700 0.001 0.000 2.371 477 S HA -0.047 4.423 4.470 0.000 0.000 0.224 477 S C 2.065 176.665 174.600 0.001 0.000 1.029 477 S CA 1.159 59.360 58.200 0.001 0.000 0.978 477 S CB -0.415 62.785 63.200 0.001 0.000 0.833 477 S HN 0.361 nan 8.310 nan 0.000 0.466 478 V N 2.140 122.055 119.914 0.001 0.000 2.287 478 V HA -0.114 4.006 4.120 0.000 0.000 0.248 478 V C 2.166 178.260 176.094 0.001 0.000 1.053 478 V CA 1.655 63.955 62.300 0.001 0.000 1.027 478 V CB -0.557 31.267 31.823 0.001 0.000 0.646 478 V HN 0.506 nan 8.190 nan 0.000 0.447 479 L N -0.402 120.821 121.223 0.001 0.000 2.599 479 L HA 0.108 4.448 4.340 0.000 0.000 0.230 479 L C 2.327 179.197 176.870 0.001 0.000 1.141 479 L CA 0.681 55.522 54.840 0.001 0.000 0.877 479 L CB -0.574 41.486 42.059 0.001 0.000 1.009 479 L HN 0.353 nan 8.230 nan 0.000 0.447 480 A N -0.255 122.566 122.820 0.001 0.000 1.911 480 A HA -0.106 4.214 4.320 0.000 0.000 0.212 480 A C 2.193 179.778 177.584 0.001 0.000 1.189 480 A CA 0.608 52.645 52.037 0.001 0.000 0.639 480 A CB -0.049 18.951 19.000 0.001 0.000 0.839 480 A HN 0.372 nan 8.150 nan 0.000 0.449 481 Q N -0.395 119.405 119.800 0.001 0.000 2.049 481 Q HA 0.034 4.374 4.340 0.000 0.000 0.198 481 Q C 2.092 178.092 176.000 0.001 0.000 0.971 481 Q CA 1.204 57.007 55.803 0.001 0.000 0.833 481 Q CB -0.324 28.414 28.738 0.000 0.000 0.896 481 Q HN 0.596 nan 8.270 nan 0.000 0.434 482 A N 1.784 124.604 122.820 0.001 0.000 2.239 482 A HA -0.115 4.205 4.320 0.000 0.000 0.209 482 A C 1.624 179.208 177.584 0.001 0.000 1.171 482 A CA 0.823 52.861 52.037 0.001 0.000 0.768 482 A CB -0.603 18.397 19.000 0.001 0.000 0.790 482 A HN 0.443 nan 8.150 nan 0.000 0.478 483 N N -0.573 118.127 118.700 0.001 0.000 2.368 483 N HA -0.102 4.638 4.740 0.000 0.000 0.176 483 N C 1.475 176.985 175.510 0.001 0.000 1.021 483 N CA 1.029 54.079 53.050 0.001 0.000 0.888 483 N CB -0.141 38.346 38.487 0.001 0.000 0.995 483 N HN 0.630 nan 8.380 nan 0.000 0.437 484 Q N 0.279 120.080 119.800 0.001 0.000 2.302 484 Q HA 0.098 4.438 4.340 0.000 0.000 0.202 484 Q C 2.240 178.240 176.000 0.001 0.000 0.936 484 Q CA 0.392 56.195 55.803 0.001 0.000 0.886 484 Q CB 0.450 29.188 28.738 0.001 0.000 0.986 484 Q HN 0.120 nan 8.270 nan 0.000 0.487 485 V N 2.622 122.536 119.914 0.001 0.000 2.231 485 V HA -0.239 3.882 4.120 0.000 0.000 0.248 485 V C -0.605 175.489 176.094 0.001 0.000 1.054 485 V CA 2.377 64.677 62.300 0.001 0.000 1.015 485 V CB -1.669 30.155 31.823 0.000 0.000 0.638 485 V HN 0.343 nan 8.190 nan 0.000 0.444 486 P HA -0.234 nan 4.420 nan 0.000 0.213 486 P C 1.631 178.932 177.300 0.001 0.000 1.170 486 P CA 1.756 64.856 63.100 0.001 0.000 0.898 486 P CB -0.181 31.519 31.700 0.001 0.000 0.787 487 Q N -0.708 119.092 119.800 0.001 0.000 2.133 487 Q HA -0.195 4.145 4.340 0.000 0.000 0.208 487 Q C 2.240 178.240 176.000 0.001 0.000 0.991 487 Q CA 1.544 57.347 55.803 0.001 0.000 0.867 487 Q CB -0.515 28.223 28.738 0.001 0.000 0.911 487 Q HN 0.371 nan 8.270 nan 0.000 0.417 488 N N -0.232 118.468 118.700 0.000 0.000 2.207 488 N HA -0.086 4.655 4.740 0.000 0.000 0.182 488 N C 1.915 177.425 175.510 0.000 0.000 1.020 488 N CA 0.868 53.919 53.050 0.000 0.000 0.858 488 N CB -0.175 38.313 38.487 0.000 0.000 0.991 488 N HN 0.042 nan 8.380 nan 0.000 0.427 489 V N 2.278 122.192 119.914 0.000 0.000 2.392 489 V HA -0.184 3.936 4.120 0.000 0.000 0.249 489 V C 2.329 178.423 176.094 0.000 0.000 1.059 489 V CA 1.222 63.522 62.300 0.000 0.000 1.051 489 V CB -0.501 31.323 31.823 0.000 0.000 0.658 489 V HN 0.257 nan 8.190 nan 0.000 0.455 490 L N -0.518 120.705 121.223 0.000 0.000 2.201 490 L HA -0.069 4.271 4.340 0.000 0.000 0.212 490 L C 2.215 179.085 176.870 0.000 0.000 1.105 490 L CA 1.489 56.329 54.840 0.000 0.000 0.775 490 L CB -0.451 41.608 42.059 0.000 0.000 0.913 490 L HN 0.294 nan 8.230 nan 0.000 0.440 491 S N -0.004 115.696 115.700 0.000 0.000 2.660 491 S HA 0.080 4.550 4.470 0.000 0.000 0.227 491 S C 1.524 176.124 174.600 0.000 0.000 0.948 491 S CA -0.224 57.976 58.200 0.000 0.000 0.948 491 S CB -0.077 63.123 63.200 0.000 0.000 0.779 491 S HN 0.311 nan 8.310 nan 0.000 0.487 492 L N 0.617 121.840 121.223 0.000 0.000 2.179 492 L HA 0.313 4.653 4.340 0.000 0.000 0.208 492 L C 0.673 177.543 176.870 0.000 0.000 1.096 492 L CA 0.663 55.503 54.840 0.000 0.000 0.779 492 L CB -2.177 39.882 42.059 0.000 0.000 0.922 492 L HN 0.340 nan 8.230 nan 0.000 0.443 493 L N 0.084 121.307 121.223 0.000 0.000 2.543 493 L HA 0.340 4.681 4.340 0.000 0.000 0.285 493 L C 0.486 177.356 176.870 0.000 0.000 1.236 493 L CA 0.270 55.110 54.840 0.000 0.000 0.871 493 L CB -0.259 41.800 42.059 0.000 0.000 1.121 493 L HN 0.189 nan 8.230 nan 0.000 0.501 494 R N 0.000 120.500 120.500 0.000 0.000 2.786 494 R HA 0.000 4.340 4.340 0.000 0.000 0.208 494 R CA 0.000 56.100 56.100 0.000 0.000 0.921 494 R CB 0.000 30.300 30.300 0.000 0.000 0.687 494 R HN 0.000 nan 8.270 nan 0.000 0.535