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 3fbh_1_G DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNKDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 A N 2.137 124.960 122.820 0.005 0.000 2.524 3 A HA 0.533 4.853 4.320 0.000 0.000 0.250 3 A C 0.157 177.749 177.584 0.013 0.000 1.078 3 A CA 0.330 52.374 52.037 0.012 0.000 0.761 3 A CB -0.080 18.929 19.000 0.015 0.000 1.012 3 A HN 0.544 nan 8.150 nan 0.000 0.500 4 K N 2.082 122.495 120.400 0.021 0.000 2.164 4 K HA 0.318 4.638 4.320 0.000 0.000 0.258 4 K C -1.203 175.431 176.600 0.057 0.000 0.951 4 K CA -0.606 55.695 56.287 0.024 0.000 0.844 4 K CB 1.950 34.459 32.500 0.016 0.000 1.099 4 K HN 0.770 nan 8.250 nan 0.000 0.435 5 D N 1.779 122.226 120.400 0.079 0.000 2.274 5 D HA 0.279 4.919 4.640 0.000 0.000 0.239 5 D C -1.126 175.325 176.300 0.251 0.000 1.104 5 D CA -0.501 53.600 54.000 0.167 0.000 0.840 5 D CB 0.987 41.924 40.800 0.229 0.000 1.100 5 D HN 0.043 nan 8.370 nan 0.000 0.477 6 V N 4.651 124.680 119.914 0.191 0.000 2.487 6 V HA 0.444 4.564 4.120 0.000 0.000 0.298 6 V C 0.233 176.329 176.094 0.002 0.000 1.028 6 V CA -0.819 61.541 62.300 0.099 0.000 0.860 6 V CB 1.725 33.557 31.823 0.015 0.000 0.991 6 V HN 0.440 nan 8.190 nan 0.000 0.427 7 K N 3.150 123.454 120.400 -0.160 0.000 2.295 7 K HA 0.809 5.129 4.320 0.000 0.000 0.239 7 K C -1.492 174.861 176.600 -0.412 0.000 0.991 7 K CA -0.549 55.599 56.287 -0.232 0.000 0.845 7 K CB 2.343 34.564 32.500 -0.465 0.000 1.197 7 K HN 0.456 nan 8.250 nan 0.000 0.441 8 F N -0.861 119.055 119.950 -0.057 0.000 2.640 8 F HA 0.357 4.884 4.527 0.000 0.000 0.324 8 F C 1.297 177.079 175.800 -0.030 0.000 1.077 8 F CA -0.265 57.720 58.000 -0.025 0.000 0.965 8 F CB 1.191 40.181 39.000 -0.016 0.000 1.351 8 F HN 0.789 nan 8.300 nan 0.000 0.487 9 G N 1.276 110.197 108.800 0.202 0.000 2.638 9 G HA2 -0.461 3.499 3.960 0.000 0.000 0.458 9 G HA3 -0.461 3.499 3.960 0.000 0.000 0.458 9 G C 1.286 176.219 174.900 0.054 0.000 1.250 9 G CA 1.151 46.314 45.100 0.105 0.000 0.928 9 G HN 0.795 nan 8.290 nan 0.000 0.584 10 N N 0.610 119.333 118.700 0.038 0.000 2.149 10 N HA -0.158 4.582 4.740 0.000 0.000 0.188 10 N C 1.923 177.434 175.510 0.002 0.000 1.019 10 N CA 2.136 55.196 53.050 0.017 0.000 0.857 10 N CB -0.375 38.119 38.487 0.011 0.000 0.997 10 N HN 0.555 nan 8.380 nan 0.000 0.426 11 D N 0.336 120.736 120.400 0.000 0.000 2.133 11 D HA -0.095 4.545 4.640 0.000 0.000 0.195 11 D C 1.771 178.025 176.300 -0.076 0.000 0.997 11 D CA 1.568 55.547 54.000 -0.035 0.000 0.840 11 D CB -0.277 40.503 40.800 -0.034 0.000 0.947 11 D HN 0.366 nan 8.370 nan 0.000 0.452 12 A N 0.086 122.866 122.820 -0.067 0.000 1.930 12 A HA -0.089 4.231 4.320 0.000 0.000 0.217 12 A C 2.302 179.871 177.584 -0.025 0.000 1.175 12 A CA 1.088 53.073 52.037 -0.085 0.000 0.627 12 A CB -0.386 18.577 19.000 -0.062 0.000 0.815 12 A HN 0.186 nan 8.150 nan 0.000 0.443 13 R N -0.252 120.244 120.500 -0.007 0.000 2.115 13 R HA -0.092 4.248 4.340 0.000 0.000 0.230 13 R C 2.062 178.366 176.300 0.006 0.000 1.111 13 R CA 1.504 57.608 56.100 0.007 0.000 0.976 13 R CB -0.497 29.809 30.300 0.011 0.000 0.870 13 R HN 0.587 nan 8.270 nan 0.000 0.445 14 V N -0.824 119.087 119.914 -0.005 0.000 2.548 14 V HA -0.115 4.005 4.120 0.000 0.000 0.249 14 V C 1.946 178.042 176.094 0.002 0.000 1.055 14 V CA 1.244 63.541 62.300 -0.003 0.000 1.065 14 V CB -0.372 31.444 31.823 -0.011 0.000 0.681 14 V HN 0.058 nan 8.190 nan 0.000 0.462 15 K N 0.258 120.657 120.400 -0.002 0.000 2.001 15 K HA -0.000 4.320 4.320 0.000 0.000 0.208 15 K C 2.269 178.901 176.600 0.055 0.000 1.048 15 K CA 1.914 58.218 56.287 0.028 0.000 0.932 15 K CB -0.560 31.958 32.500 0.031 0.000 0.715 15 K HN 0.468 nan 8.250 nan 0.000 0.437 16 M N 0.630 120.267 119.600 0.060 0.000 2.226 16 M HA -0.267 4.213 4.480 0.000 0.000 0.257 16 M C 2.341 178.662 176.300 0.034 0.000 1.070 16 M CA 1.571 56.902 55.300 0.052 0.000 1.087 16 M CB -0.674 31.952 32.600 0.044 0.000 1.278 16 M HN 0.065 nan 8.290 nan 0.000 0.426 17 L N 0.545 121.783 121.223 0.025 0.000 1.991 17 L HA -0.282 4.058 4.340 0.000 0.000 0.221 17 L C 2.474 179.355 176.870 0.018 0.000 1.079 17 L CA 2.233 57.084 54.840 0.018 0.000 0.778 17 L CB -0.830 41.237 42.059 0.013 0.000 0.893 17 L HN 0.227 nan 8.230 nan 0.000 0.437 18 R N -0.381 120.131 120.500 0.019 0.000 2.133 18 R HA -0.160 4.180 4.340 0.000 0.000 0.247 18 R C 2.142 178.454 176.300 0.020 0.000 1.151 18 R CA 1.817 57.928 56.100 0.018 0.000 0.971 18 R CB -1.207 29.105 30.300 0.021 0.000 0.866 18 R HN 0.578 nan 8.270 nan 0.000 0.447 19 G N -0.318 108.498 108.800 0.027 0.000 2.453 19 G HA2 -0.244 3.716 3.960 0.000 0.000 0.215 19 G HA3 -0.244 3.716 3.960 0.000 0.000 0.215 19 G C 1.468 176.377 174.900 0.016 0.000 1.201 19 G CA 1.321 46.435 45.100 0.025 0.000 0.784 19 G HN 0.357 nan 8.290 nan 0.000 0.545 20 V N -0.047 119.877 119.914 0.016 0.000 2.343 20 V HA -0.217 3.903 4.120 0.000 0.000 0.247 20 V C 2.356 178.456 176.094 0.008 0.000 1.051 20 V CA 2.239 64.545 62.300 0.011 0.000 1.036 20 V CB -0.816 31.015 31.823 0.013 0.000 0.654 20 V HN 0.227 nan 8.190 nan 0.000 0.451 21 N N 1.265 119.970 118.700 0.009 0.000 2.036 21 N HA -0.147 4.593 4.740 0.000 0.000 0.195 21 N C 1.928 177.441 175.510 0.005 0.000 1.037 21 N CA 2.172 55.226 53.050 0.007 0.000 0.855 21 N CB -0.844 37.647 38.487 0.007 0.000 1.033 21 N HN 0.526 nan 8.380 nan 0.000 0.423 22 V N 2.058 121.975 119.914 0.006 0.000 2.231 22 V HA -0.253 3.867 4.120 0.000 0.000 0.250 22 V C 2.512 178.606 176.094 0.001 0.000 1.058 22 V CA 1.718 64.020 62.300 0.004 0.000 1.022 22 V CB -0.931 30.895 31.823 0.005 0.000 0.640 22 V HN 0.225 nan 8.190 nan 0.000 0.445 23 L N 1.048 122.271 121.223 0.001 0.000 1.990 23 L HA -0.179 4.161 4.340 0.000 0.000 0.213 23 L C 2.427 179.295 176.870 -0.002 0.000 1.072 23 L CA 2.638 57.477 54.840 -0.002 0.000 0.755 23 L CB -1.238 40.820 42.059 -0.002 0.000 0.889 23 L HN 0.249 nan 8.230 nan 0.000 0.432 24 A N -0.872 121.949 122.820 0.001 0.000 1.877 24 A HA -0.228 4.092 4.320 0.000 0.000 0.216 24 A C 2.000 179.585 177.584 0.001 0.000 1.186 24 A CA 1.923 53.961 52.037 0.001 0.000 0.620 24 A CB -1.029 17.974 19.000 0.004 0.000 0.822 24 A HN 0.549 nan 8.150 nan 0.000 0.443 25 D N -0.296 120.105 120.400 0.001 0.000 2.219 25 D HA 0.068 4.708 4.640 0.000 0.000 0.205 25 D C 2.046 178.345 176.300 -0.001 0.000 0.970 25 D CA 1.195 55.196 54.000 0.000 0.000 0.851 25 D CB -0.163 40.637 40.800 0.001 0.000 0.943 25 D HN 0.438 nan 8.370 nan 0.000 0.488 26 A N -0.141 122.677 122.820 -0.002 0.000 1.930 26 A HA -0.044 4.276 4.320 0.000 0.000 0.215 26 A C 2.247 179.829 177.584 -0.004 0.000 1.176 26 A CA 0.827 52.862 52.037 -0.003 0.000 0.632 26 A CB -0.197 18.800 19.000 -0.005 0.000 0.819 26 A HN 0.157 nan 8.150 nan 0.000 0.445 27 V N 0.898 120.810 119.914 -0.004 0.000 2.825 27 V HA -0.142 3.978 4.120 0.000 0.000 0.246 27 V C 2.348 178.440 176.094 -0.004 0.000 1.068 27 V CA 1.677 63.974 62.300 -0.005 0.000 1.088 27 V CB -0.464 31.355 31.823 -0.007 0.000 0.733 27 V HN 0.812 nan 8.190 nan 0.000 0.468 28 K N 1.856 122.255 120.400 -0.002 0.000 2.360 28 K HA -0.131 4.189 4.320 0.000 0.000 0.201 28 K C 1.661 178.260 176.600 -0.001 0.000 1.046 28 K CA 1.885 58.171 56.287 -0.001 0.000 0.940 28 K CB -0.649 31.851 32.500 0.001 0.000 0.748 28 K HN 0.505 nan 8.250 nan 0.000 0.465 29 V N -0.652 119.261 119.914 -0.002 0.000 3.380 29 V HA -0.041 4.079 4.120 0.000 0.000 0.268 29 V C 1.887 177.980 176.094 -0.002 0.000 1.168 29 V CA 1.250 63.549 62.300 -0.002 0.000 1.156 29 V CB -0.714 31.108 31.823 -0.002 0.000 0.785 29 V HN 0.554 nan 8.190 nan 0.000 0.487 30 T N -2.858 111.694 114.554 -0.003 0.000 2.990 30 T HA 0.313 4.663 4.350 0.000 0.000 0.250 30 T C 0.521 175.218 174.700 -0.004 0.000 1.041 30 T CA -0.152 61.945 62.100 -0.004 0.000 1.010 30 T CB 0.054 68.918 68.868 -0.006 0.000 1.003 30 T HN 0.310 nan 8.240 nan 0.000 0.499 31 L N 2.926 124.148 121.223 -0.002 0.000 2.453 31 L HA 0.527 4.867 4.340 0.000 0.000 0.272 31 L C 0.810 177.680 176.870 0.001 0.000 1.182 31 L CA 1.692 56.531 54.840 -0.001 0.000 0.858 31 L CB -0.510 41.550 42.059 0.001 0.000 1.120 31 L HN 0.755 nan 8.230 nan 0.000 0.474 32 G N 3.962 112.762 108.800 -0.000 0.000 2.756 32 G HA2 -0.164 3.796 3.960 0.000 0.000 0.678 32 G HA3 -0.164 3.796 3.960 0.000 0.000 0.678 32 G C -2.055 172.843 174.900 -0.005 0.000 1.349 32 G CA -0.403 44.697 45.100 -0.000 0.000 0.847 32 G HN 0.544 nan 8.290 nan 0.000 0.548 33 P HA 0.026 nan 4.420 nan 0.000 0.216 33 P C 1.279 178.573 177.300 -0.010 0.000 1.153 33 P CA 1.287 64.378 63.100 -0.014 0.000 0.848 33 P CB 0.118 31.803 31.700 -0.026 0.000 0.787 34 K N 0.436 120.834 120.400 -0.004 0.000 2.745 34 K HA 0.228 4.548 4.320 0.000 0.000 0.223 34 K C 0.974 177.574 176.600 0.000 0.000 1.057 34 K CA -0.059 56.227 56.287 -0.001 0.000 1.217 34 K CB -0.599 31.904 32.500 0.006 0.000 0.993 34 K HN 0.100 nan 8.250 nan 0.000 0.478 35 G N 1.291 110.090 108.800 -0.002 0.000 2.630 35 G HA2 0.016 3.976 3.960 0.000 0.000 0.236 35 G HA3 0.016 3.976 3.960 0.000 0.000 0.236 35 G C -0.035 174.864 174.900 -0.002 0.000 1.248 35 G CA -0.390 44.709 45.100 -0.002 0.000 0.844 35 G HN 0.155 nan 8.290 nan 0.000 0.588 36 R N 0.743 121.241 120.500 -0.002 0.000 2.589 36 R HA 0.190 4.530 4.340 0.000 0.000 0.293 36 R C -0.192 176.106 176.300 -0.003 0.000 0.963 36 R CA -0.823 55.276 56.100 -0.002 0.000 0.905 36 R CB 1.291 31.591 30.300 -0.001 0.000 1.144 36 R HN 0.656 nan 8.270 nan 0.000 0.459 37 N N 0.189 118.887 118.700 -0.003 0.000 2.458 37 N HA 0.094 4.834 4.740 0.000 0.000 0.258 37 N C -0.689 174.819 175.510 -0.003 0.000 1.219 37 N CA 0.153 53.202 53.050 -0.003 0.000 0.902 37 N CB 0.778 39.263 38.487 -0.003 0.000 1.076 37 N HN 0.142 nan 8.380 nan 0.000 0.455 38 V N 2.847 122.759 119.914 -0.004 0.000 2.407 38 V HA 0.214 4.334 4.120 0.000 0.000 0.291 38 V C -0.205 175.886 176.094 -0.004 0.000 1.018 38 V CA -0.859 61.438 62.300 -0.004 0.000 0.842 38 V CB 1.656 33.476 31.823 -0.005 0.000 0.996 38 V HN 0.343 nan 8.190 nan 0.000 0.426 39 V N 6.954 126.866 119.914 -0.004 0.000 2.389 39 V HA 0.317 4.437 4.120 0.000 0.000 0.264 39 V C 0.066 176.157 176.094 -0.005 0.000 1.049 39 V CA -0.166 62.132 62.300 -0.003 0.000 0.932 39 V CB 0.738 32.559 31.823 -0.003 0.000 1.011 39 V HN 0.605 nan 8.190 nan 0.000 0.475 40 L N 4.072 125.292 121.223 -0.004 0.000 2.275 40 L HA 0.481 4.821 4.340 0.000 0.000 0.288 40 L C 0.080 176.948 176.870 -0.004 0.000 1.046 40 L CA -0.501 54.335 54.840 -0.005 0.000 0.805 40 L CB 1.312 43.367 42.059 -0.005 0.000 1.193 40 L HN 0.491 nan 8.230 nan 0.000 0.426 41 D N 3.273 123.668 120.400 -0.009 0.000 2.351 41 D HA 0.193 4.833 4.640 0.000 0.000 0.251 41 D C -0.513 175.780 176.300 -0.010 0.000 1.137 41 D CA -0.038 53.955 54.000 -0.011 0.000 0.879 41 D CB 0.842 41.629 40.800 -0.021 0.000 1.181 41 D HN 0.316 nan 8.370 nan 0.000 0.448 42 K N 1.241 121.640 120.400 -0.001 0.000 2.123 42 K HA 0.287 4.607 4.320 0.000 0.000 0.259 42 K C 1.082 177.662 176.600 -0.034 0.000 0.960 42 K CA -0.642 55.649 56.287 0.008 0.000 0.872 42 K CB 1.361 33.893 32.500 0.053 0.000 1.079 42 K HN 0.298 nan 8.250 nan 0.000 0.440 43 S N 0.933 116.572 115.700 -0.102 0.000 2.515 43 S HA 0.009 4.479 4.470 0.000 0.000 0.231 43 S C 0.093 174.452 174.600 -0.402 0.000 0.987 43 S CA 0.490 58.522 58.200 -0.280 0.000 0.936 43 S CB -0.294 62.663 63.200 -0.404 0.000 0.766 43 S HN 0.359 nan 8.310 nan 0.000 0.528 44 F N 1.764 121.711 119.950 -0.004 0.000 2.449 44 F HA 0.649 5.176 4.527 0.000 0.000 0.342 44 F C 1.206 177.003 175.800 -0.004 0.000 1.127 44 F CA -0.081 57.917 58.000 -0.004 0.000 0.975 44 F CB 1.269 40.267 39.000 -0.004 0.000 1.146 44 F HN 0.298 nan 8.300 nan 0.000 0.444 45 G N 1.776 110.680 108.800 0.173 0.000 2.514 45 G HA2 0.059 4.019 3.960 0.000 0.000 0.265 45 G HA3 0.059 4.019 3.960 0.000 0.000 0.265 45 G C -0.451 174.482 174.900 0.056 0.000 1.150 45 G CA -0.341 44.819 45.100 0.100 0.000 0.959 45 G HN 1.130 nan 8.290 nan 0.000 0.556 46 A N 1.490 124.337 122.820 0.044 0.000 2.282 46 A HA 0.859 5.179 4.320 0.000 0.000 0.319 46 A C -1.901 175.698 177.584 0.026 0.000 1.121 46 A CA -0.367 51.686 52.037 0.027 0.000 0.836 46 A CB 0.788 19.800 19.000 0.020 0.000 1.146 46 A HN 0.723 nan 8.150 nan 0.000 0.494 47 P HA 0.403 nan 4.420 nan 0.000 0.278 47 P C -0.503 176.803 177.300 0.010 0.000 1.258 47 P CA -0.268 62.839 63.100 0.011 0.000 0.811 47 P CB 0.589 32.291 31.700 0.002 0.000 1.063 48 T N 1.154 115.713 114.554 0.008 0.000 2.869 48 T HA 0.458 4.808 4.350 0.000 0.000 0.295 48 T C 0.387 175.088 174.700 0.002 0.000 0.987 48 T CA -0.167 61.936 62.100 0.005 0.000 1.109 48 T CB -0.110 68.761 68.868 0.004 0.000 0.932 48 T HN 0.176 nan 8.240 nan 0.000 0.518 49 I N 2.406 122.976 120.570 0.001 0.000 2.362 49 I HA 0.513 4.683 4.170 0.000 0.000 0.289 49 I C 0.422 176.537 176.117 -0.002 0.000 0.994 49 I CA -0.446 60.854 61.300 -0.001 0.000 1.158 49 I CB 1.772 39.772 38.000 -0.000 0.000 1.315 49 I HN 0.573 nan 8.210 nan 0.000 0.451 50 T N 4.267 118.819 114.554 -0.004 0.000 2.883 50 T HA 0.451 4.801 4.350 0.000 0.000 0.301 50 T C -0.222 174.475 174.700 -0.006 0.000 1.158 50 T CA -0.625 61.472 62.100 -0.005 0.000 1.007 50 T CB 1.578 70.442 68.868 -0.006 0.000 1.186 50 T HN 0.669 nan 8.240 nan 0.000 0.499 51 K N 1.631 122.027 120.400 -0.007 0.000 2.592 51 K HA 0.232 4.552 4.320 0.000 0.000 0.203 51 K C -0.863 175.731 176.600 -0.009 0.000 1.070 51 K CA -0.379 55.904 56.287 -0.007 0.000 1.062 51 K CB 0.590 33.086 32.500 -0.006 0.000 0.814 51 K HN 0.431 nan 8.250 nan 0.000 0.502 52 D N 0.005 120.399 120.400 -0.010 0.000 2.274 52 D HA 0.144 4.785 4.640 0.000 0.000 0.239 52 D C 1.214 177.506 176.300 -0.014 0.000 1.104 52 D CA -0.161 53.831 54.000 -0.013 0.000 0.840 52 D CB 1.437 42.228 40.800 -0.016 0.000 1.100 52 D HN 0.179 nan 8.370 nan 0.000 0.477 53 G N 2.346 111.138 108.800 -0.014 0.000 2.432 53 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 53 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 53 G C 1.396 176.285 174.900 -0.019 0.000 1.135 53 G CA 0.718 45.809 45.100 -0.014 0.000 0.767 53 G HN 0.482 nan 8.290 nan 0.000 0.550 54 V N 0.966 120.866 119.914 -0.023 0.000 2.453 54 V HA -0.120 4.000 4.120 0.000 0.000 0.247 54 V C 2.996 179.074 176.094 -0.026 0.000 1.048 54 V CA 2.003 64.286 62.300 -0.029 0.000 1.049 54 V CB -0.276 31.525 31.823 -0.036 0.000 0.672 54 V HN 0.344 nan 8.190 nan 0.000 0.457 55 S N 0.179 115.865 115.700 -0.022 0.000 2.383 55 S HA -0.119 4.351 4.470 0.000 0.000 0.227 55 S C 2.012 176.601 174.600 -0.017 0.000 1.026 55 S CA 1.310 59.498 58.200 -0.020 0.000 0.981 55 S CB -0.103 63.087 63.200 -0.016 0.000 0.818 55 S HN 0.397 nan 8.310 nan 0.000 0.472 56 V N 2.393 122.297 119.914 -0.016 0.000 2.244 56 V HA -0.163 3.957 4.120 0.000 0.000 0.244 56 V C 2.756 178.841 176.094 -0.016 0.000 1.042 56 V CA 1.662 63.954 62.300 -0.014 0.000 1.006 56 V CB -1.417 30.399 31.823 -0.012 0.000 0.641 56 V HN 0.529 nan 8.190 nan 0.000 0.446 57 A N -0.274 122.535 122.820 -0.018 0.000 2.042 57 A HA -0.319 4.001 4.320 0.000 0.000 0.222 57 A C 2.409 179.980 177.584 -0.022 0.000 1.167 57 A CA 2.320 54.345 52.037 -0.019 0.000 0.649 57 A CB -0.708 18.278 19.000 -0.023 0.000 0.809 57 A HN 0.479 nan 8.150 nan 0.000 0.457 58 R N -0.724 119.762 120.500 -0.024 0.000 2.115 58 R HA -0.062 4.278 4.340 0.000 0.000 0.226 58 R C 0.939 177.225 176.300 -0.024 0.000 1.100 58 R CA 1.169 57.253 56.100 -0.026 0.000 0.980 58 R CB -0.022 30.261 30.300 -0.028 0.000 0.875 58 R HN 0.441 nan 8.270 nan 0.000 0.445 59 E N 0.342 120.530 120.200 -0.020 0.000 2.479 59 E HA 0.049 4.399 4.350 0.000 0.000 0.193 59 E C -0.037 176.553 176.600 -0.016 0.000 1.049 59 E CA 0.033 56.422 56.400 -0.017 0.000 0.870 59 E CB 0.403 30.094 29.700 -0.014 0.000 0.944 59 E HN 0.213 nan 8.360 nan 0.000 0.492 60 I N 1.836 122.396 120.570 -0.016 0.000 2.396 60 I HA 0.184 4.354 4.170 0.000 0.000 0.289 60 I C 0.305 176.413 176.117 -0.015 0.000 1.056 60 I CA 0.199 61.491 61.300 -0.014 0.000 1.365 60 I CB 0.348 38.340 38.000 -0.013 0.000 1.407 60 I HN -0.054 nan 8.210 nan 0.000 0.509 61 E N 7.024 127.215 120.200 -0.014 0.000 2.343 61 E HA 0.390 4.740 4.350 0.000 0.000 0.288 61 E C -1.812 174.781 176.600 -0.012 0.000 0.907 61 E CA -0.551 55.840 56.400 -0.015 0.000 0.792 61 E CB 1.842 31.531 29.700 -0.018 0.000 1.275 61 E HN 0.451 nan 8.360 nan 0.000 0.402 62 L N 3.772 124.989 121.223 -0.009 0.000 2.325 62 L HA 0.347 4.687 4.340 0.000 0.000 0.279 62 L C 1.581 178.449 176.870 -0.004 0.000 1.054 62 L CA -0.304 54.535 54.840 -0.003 0.000 0.804 62 L CB 1.422 43.484 42.059 0.005 0.000 1.200 62 L HN 0.752 nan 8.230 nan 0.000 0.436 63 E N 1.224 121.424 120.200 0.001 0.000 2.015 63 E HA -0.189 4.161 4.350 0.000 0.000 0.191 63 E C 0.490 177.096 176.600 0.009 0.000 0.991 63 E CA 0.642 57.043 56.400 0.002 0.000 0.802 63 E CB 0.193 29.897 29.700 0.006 0.000 0.759 63 E HN 0.656 nan 8.360 nan 0.000 0.447 64 D N 0.970 121.386 120.400 0.027 0.000 2.479 64 D HA -0.105 4.535 4.640 0.000 0.000 0.257 64 D C 0.823 177.147 176.300 0.040 0.000 1.230 64 D CA 0.096 54.130 54.000 0.058 0.000 0.912 64 D CB 0.725 41.574 40.800 0.081 0.000 1.130 64 D HN 0.042 nan 8.370 nan 0.000 0.515 65 K N 3.733 124.134 120.400 0.002 0.000 2.034 65 K HA -0.213 4.107 4.320 0.000 0.000 0.214 65 K C 2.003 178.510 176.600 -0.156 0.000 1.051 65 K CA 1.409 57.616 56.287 -0.133 0.000 0.931 65 K CB -0.574 31.753 32.500 -0.288 0.000 0.715 65 K HN 0.518 nan 8.250 nan 0.000 0.446 66 F N 1.671 121.612 119.950 -0.015 0.000 2.134 66 F HA -0.121 4.406 4.527 0.000 0.000 0.299 66 F C 2.487 178.278 175.800 -0.015 0.000 1.097 66 F CA 1.215 59.204 58.000 -0.018 0.000 1.264 66 F CB -0.428 38.560 39.000 -0.019 0.000 1.001 66 F HN 0.174 nan 8.300 nan 0.000 0.479 67 E N 0.055 120.358 120.200 0.171 0.000 2.058 67 E HA -0.282 4.068 4.350 0.000 0.000 0.194 67 E C 1.893 178.520 176.600 0.045 0.000 0.997 67 E CA 1.462 57.915 56.400 0.088 0.000 0.801 67 E CB -0.409 29.329 29.700 0.064 0.000 0.746 67 E HN 0.305 nan 8.360 nan 0.000 0.450 68 N N 0.717 119.429 118.700 0.020 0.000 2.036 68 N HA -0.197 4.543 4.740 0.000 0.000 0.195 68 N C 1.778 177.277 175.510 -0.018 0.000 1.037 68 N CA 1.611 54.655 53.050 -0.010 0.000 0.855 68 N CB -0.081 38.385 38.487 -0.035 0.000 1.033 68 N HN 0.083 nan 8.380 nan 0.000 0.423 69 M N -0.801 118.780 119.600 -0.032 0.000 2.106 69 M HA -0.096 4.384 4.480 0.000 0.000 0.259 69 M C 2.202 178.500 176.300 -0.004 0.000 1.068 69 M CA 1.860 57.138 55.300 -0.037 0.000 1.100 69 M CB -0.667 31.895 32.600 -0.063 0.000 1.351 69 M HN 0.332 nan 8.290 nan 0.000 0.404 70 G N -0.344 108.469 108.800 0.021 0.000 2.418 70 G HA2 -0.095 3.865 3.960 0.000 0.000 0.217 70 G HA3 -0.095 3.865 3.960 0.000 0.000 0.217 70 G C 1.604 176.511 174.900 0.012 0.000 1.158 70 G CA 0.918 46.032 45.100 0.025 0.000 0.771 70 G HN 0.552 nan 8.290 nan 0.000 0.545 71 A N -0.367 122.458 122.820 0.008 0.000 1.970 71 A HA 0.058 4.378 4.320 0.000 0.000 0.216 71 A C 2.373 179.953 177.584 -0.006 0.000 1.170 71 A CA 1.498 53.536 52.037 0.002 0.000 0.645 71 A CB -0.201 18.800 19.000 0.002 0.000 0.816 71 A HN 0.286 nan 8.150 nan 0.000 0.447 72 Q N -0.484 119.310 119.800 -0.011 0.000 2.123 72 Q HA -0.062 4.278 4.340 0.000 0.000 0.199 72 Q C 2.135 178.125 176.000 -0.016 0.000 0.966 72 Q CA 1.356 57.149 55.803 -0.018 0.000 0.845 72 Q CB -0.446 28.277 28.738 -0.024 0.000 0.907 72 Q HN 0.766 nan 8.270 nan 0.000 0.439 73 M N 0.211 119.805 119.600 -0.010 0.000 2.065 73 M HA -0.162 4.318 4.480 0.000 0.000 0.259 73 M C 2.284 178.582 176.300 -0.003 0.000 1.069 73 M CA 1.751 57.048 55.300 -0.005 0.000 1.110 73 M CB -0.556 32.045 32.600 0.003 0.000 1.328 73 M HN 0.150 nan 8.290 nan 0.000 0.405 74 V N -2.010 117.904 119.914 -0.000 0.000 2.667 74 V HA -0.140 3.980 4.120 0.000 0.000 0.252 74 V C 2.083 178.168 176.094 -0.016 0.000 1.065 74 V CA 1.560 63.860 62.300 -0.001 0.000 1.083 74 V CB -0.975 30.851 31.823 0.006 0.000 0.692 74 V HN 0.426 nan 8.190 nan 0.000 0.468 75 K N 0.691 121.079 120.400 -0.019 0.000 2.026 75 K HA -0.248 4.072 4.320 0.000 0.000 0.208 75 K C 2.372 178.946 176.600 -0.044 0.000 1.048 75 K CA 2.078 58.348 56.287 -0.029 0.000 0.929 75 K CB -0.236 32.249 32.500 -0.025 0.000 0.713 75 K HN 0.681 nan 8.250 nan 0.000 0.439 76 E N 0.150 120.324 120.200 -0.042 0.000 2.274 76 E HA -0.100 4.250 4.350 0.000 0.000 0.194 76 E C 1.532 178.079 176.600 -0.088 0.000 0.996 76 E CA 0.693 57.059 56.400 -0.057 0.000 0.840 76 E CB 0.356 30.032 29.700 -0.041 0.000 0.772 76 E HN 0.157 nan 8.360 nan 0.000 0.491 77 V N 0.690 120.560 119.914 -0.074 0.000 3.235 77 V HA -0.004 4.116 4.120 0.000 0.000 0.259 77 V C 2.214 178.198 176.094 -0.183 0.000 1.133 77 V CA 1.149 63.382 62.300 -0.113 0.000 1.128 77 V CB 0.135 31.959 31.823 0.002 0.000 0.757 77 V HN 0.303 nan 8.190 nan 0.000 0.469 78 A N 0.834 123.587 122.820 -0.111 0.000 2.016 78 A HA -0.090 4.230 4.320 0.000 0.000 0.217 78 A C 2.401 179.905 177.584 -0.133 0.000 1.162 78 A CA 1.531 53.509 52.037 -0.098 0.000 0.662 78 A CB -0.358 18.613 19.000 -0.047 0.000 0.812 78 A HN 0.635 nan 8.150 nan 0.000 0.450 79 S N -0.521 115.093 115.700 -0.143 0.000 2.527 79 S HA 0.045 4.515 4.470 0.000 0.000 0.222 79 S C 1.445 175.934 174.600 -0.185 0.000 0.985 79 S CA 0.761 58.882 58.200 -0.131 0.000 0.921 79 S CB -0.166 62.977 63.200 -0.095 0.000 0.772 79 S HN 0.556 nan 8.310 nan 0.000 0.529 80 K N 0.897 121.106 120.400 -0.318 0.000 2.459 80 K HA 0.320 4.640 4.320 0.000 0.000 0.193 80 K C 1.930 178.234 176.600 -0.494 0.000 1.030 80 K CA 0.610 56.630 56.287 -0.446 0.000 1.026 80 K CB -0.080 32.008 32.500 -0.687 0.000 0.809 80 K HN 0.501 nan 8.250 nan 0.000 0.504 81 A N 0.860 123.459 122.820 -0.368 0.000 2.030 81 A HA -0.035 4.285 4.320 0.000 0.000 0.215 81 A C 1.705 179.268 177.584 -0.035 0.000 1.164 81 A CA 0.919 52.894 52.037 -0.103 0.000 0.697 81 A CB -0.221 18.775 19.000 -0.007 0.000 0.827 81 A HN 0.229 nan 8.150 nan 0.000 0.457 82 N N -0.374 118.282 118.700 -0.073 0.000 2.415 82 N HA -0.072 4.668 4.740 0.000 0.000 0.176 82 N C 0.897 176.370 175.510 -0.061 0.000 1.042 82 N CA 0.920 53.935 53.050 -0.059 0.000 0.902 82 N CB 0.101 38.545 38.487 -0.072 0.000 0.986 82 N HN 0.305 nan 8.380 nan 0.000 0.447 83 D N 0.047 120.411 120.400 -0.060 0.000 2.091 83 D HA -0.018 4.622 4.640 0.000 0.000 0.199 83 D C 1.651 177.974 176.300 0.037 0.000 0.980 83 D CA 1.042 55.023 54.000 -0.032 0.000 0.831 83 D CB -0.400 40.369 40.800 -0.052 0.000 0.987 83 D HN 0.313 nan 8.370 nan 0.000 0.460 84 A N 0.023 122.869 122.820 0.044 0.000 2.119 84 A HA 0.303 4.623 4.320 0.000 0.000 0.216 84 A C 1.921 179.569 177.584 0.106 0.000 1.152 84 A CA 1.663 53.753 52.037 0.088 0.000 0.708 84 A CB 0.039 19.113 19.000 0.123 0.000 0.805 84 A HN 0.235 nan 8.150 nan 0.000 0.460 85 A N -3.286 119.590 122.820 0.094 0.000 2.048 85 A HA 0.478 4.798 4.320 0.000 0.000 0.197 85 A C 1.764 179.409 177.584 0.103 0.000 1.486 85 A CA 1.035 53.130 52.037 0.098 0.000 1.029 85 A CB -0.104 18.943 19.000 0.078 0.000 1.101 85 A HN 1.735 nan 8.150 nan 0.000 0.470 86 G N -1.059 107.759 108.800 0.030 0.000 2.234 86 G HA2 -0.149 3.811 3.960 0.000 0.000 0.235 86 G HA3 -0.149 3.811 3.960 0.000 0.000 0.235 86 G C -0.212 174.653 174.900 -0.058 0.000 0.997 86 G CA 0.520 45.578 45.100 -0.071 0.000 0.623 86 G HN 0.910 nan 8.290 nan 0.000 0.514 87 D N -1.676 118.716 120.400 -0.015 0.000 2.937 87 D HA 0.588 5.228 4.640 0.000 0.000 0.215 87 D C 0.552 176.853 176.300 0.002 0.000 1.274 87 D CA 0.915 54.907 54.000 -0.013 0.000 0.869 87 D CB 0.798 41.596 40.800 -0.004 0.000 1.675 87 D HN 1.083 nan 8.370 nan 0.000 0.538 88 G N 1.507 110.304 108.800 -0.005 0.000 4.362 88 G HA2 -0.133 3.827 3.960 0.000 0.000 0.220 88 G HA3 -0.133 3.827 3.960 0.000 0.000 0.220 88 G C 1.021 175.920 174.900 -0.002 0.000 0.795 88 G CA 0.436 45.540 45.100 0.008 0.000 0.920 88 G HN 0.489 nan 8.290 nan 0.000 0.715 89 T N 1.628 116.171 114.554 -0.019 0.000 2.674 89 T HA -0.093 4.257 4.350 0.000 0.000 0.265 89 T C 2.650 177.342 174.700 -0.013 0.000 1.039 89 T CA 2.373 64.458 62.100 -0.025 0.000 1.150 89 T CB -0.616 68.231 68.868 -0.036 0.000 0.864 89 T HN 0.330 nan 8.240 nan 0.000 0.427 90 T N 2.041 116.589 114.554 -0.011 0.000 2.699 90 T HA -0.155 4.195 4.350 0.000 0.000 0.268 90 T C 2.190 176.891 174.700 0.002 0.000 1.036 90 T CA 1.860 63.956 62.100 -0.005 0.000 1.147 90 T CB -0.859 68.006 68.868 -0.005 0.000 0.862 90 T HN 0.424 nan 8.240 nan 0.000 0.446 91 T N 1.735 116.293 114.554 0.006 0.000 2.851 91 T HA 0.192 4.542 4.350 0.000 0.000 0.262 91 T C 2.528 177.240 174.700 0.021 0.000 1.043 91 T CA 0.849 62.957 62.100 0.014 0.000 1.140 91 T CB -0.550 68.329 68.868 0.018 0.000 0.872 91 T HN 0.449 nan 8.240 nan 0.000 0.446 92 A N 1.690 124.525 122.820 0.024 0.000 1.933 92 A HA -0.124 4.196 4.320 0.000 0.000 0.218 92 A C 2.516 180.117 177.584 0.028 0.000 1.175 92 A CA 2.042 54.102 52.037 0.038 0.000 0.628 92 A CB -1.267 17.758 19.000 0.042 0.000 0.814 92 A HN 0.483 nan 8.150 nan 0.000 0.444 93 T N 0.130 114.693 114.554 0.014 0.000 2.701 93 T HA -0.142 4.208 4.350 0.000 0.000 0.263 93 T C 2.043 176.751 174.700 0.012 0.000 1.040 93 T CA 2.168 64.274 62.100 0.010 0.000 1.147 93 T CB -1.057 67.812 68.868 0.001 0.000 0.865 93 T HN 0.708 nan 8.240 nan 0.000 0.426 94 V N 0.937 120.857 119.914 0.011 0.000 2.392 94 V HA -0.143 3.977 4.120 0.000 0.000 0.249 94 V C 2.329 178.430 176.094 0.013 0.000 1.059 94 V CA 1.604 63.910 62.300 0.010 0.000 1.051 94 V CB -1.312 30.516 31.823 0.008 0.000 0.658 94 V HN 0.434 nan 8.190 nan 0.000 0.455 95 L N 0.518 121.751 121.223 0.018 0.000 2.083 95 L HA -0.040 4.300 4.340 0.000 0.000 0.209 95 L C 3.032 179.915 176.870 0.022 0.000 1.083 95 L CA 1.650 56.503 54.840 0.021 0.000 0.752 95 L CB -0.844 41.231 42.059 0.027 0.000 0.899 95 L HN 0.450 nan 8.230 nan 0.000 0.433 96 A N -0.828 122.006 122.820 0.025 0.000 1.898 96 A HA -0.252 4.068 4.320 0.000 0.000 0.216 96 A C 2.247 179.842 177.584 0.019 0.000 1.181 96 A CA 1.548 53.600 52.037 0.025 0.000 0.620 96 A CB -0.497 18.519 19.000 0.028 0.000 0.819 96 A HN 0.459 nan 8.150 nan 0.000 0.442 97 Q N -0.444 119.365 119.800 0.015 0.000 1.975 97 Q HA -0.212 4.128 4.340 0.000 0.000 0.205 97 Q C 2.324 178.331 176.000 0.012 0.000 0.990 97 Q CA 1.923 57.734 55.803 0.012 0.000 0.845 97 Q CB -0.407 28.337 28.738 0.010 0.000 0.913 97 Q HN 0.590 nan 8.270 nan 0.000 0.420 98 A N 0.802 123.629 122.820 0.011 0.000 1.915 98 A HA -0.246 4.074 4.320 0.000 0.000 0.220 98 A C 1.969 179.560 177.584 0.011 0.000 1.198 98 A CA 2.052 54.095 52.037 0.010 0.000 0.647 98 A CB -0.938 18.068 19.000 0.010 0.000 0.825 98 A HN 0.532 nan 8.150 nan 0.000 0.456 99 I N -0.865 119.713 120.570 0.013 0.000 2.546 99 I HA -0.158 4.012 4.170 0.000 0.000 0.255 99 I C 2.153 178.278 176.117 0.013 0.000 1.163 99 I CA 0.872 62.180 61.300 0.013 0.000 1.457 99 I CB -0.218 37.791 38.000 0.015 0.000 1.092 99 I HN 0.298 nan 8.210 nan 0.000 0.434 100 I N 0.078 120.657 120.570 0.014 0.000 2.406 100 I HA -0.178 3.992 4.170 0.000 0.000 0.249 100 I C 2.468 178.592 176.117 0.012 0.000 1.122 100 I CA 1.107 62.415 61.300 0.014 0.000 1.431 100 I CB -0.386 37.623 38.000 0.015 0.000 1.087 100 I HN 0.189 nan 8.210 nan 0.000 0.424 101 T N 0.453 115.014 114.554 0.011 0.000 2.614 101 T HA -0.149 4.201 4.350 0.000 0.000 0.263 101 T C 1.740 176.445 174.700 0.008 0.000 1.055 101 T CA 1.233 63.338 62.100 0.009 0.000 1.162 101 T CB -0.185 68.687 68.868 0.008 0.000 0.863 101 T HN 0.256 nan 8.240 nan 0.000 0.414 102 E N 0.615 120.820 120.200 0.008 0.000 2.268 102 E HA 0.009 4.359 4.350 0.000 0.000 0.195 102 E C 2.355 178.960 176.600 0.008 0.000 0.995 102 E CA 0.699 57.104 56.400 0.007 0.000 0.836 102 E CB -0.494 29.210 29.700 0.007 0.000 0.763 102 E HN 0.586 nan 8.360 nan 0.000 0.491 103 G N 1.131 109.936 108.800 0.009 0.000 2.408 103 G HA2 -0.119 3.841 3.960 0.000 0.000 0.213 103 G HA3 -0.119 3.841 3.960 0.000 0.000 0.213 103 G C 1.728 176.633 174.900 0.010 0.000 1.177 103 G CA 0.020 45.126 45.100 0.010 0.000 0.802 103 G HN 0.122 nan 8.290 nan 0.000 0.533 104 L N 0.277 121.507 121.223 0.010 0.000 2.012 104 L HA -0.120 4.220 4.340 0.000 0.000 0.210 104 L C 2.919 179.794 176.870 0.008 0.000 1.073 104 L CA 1.441 56.287 54.840 0.010 0.000 0.748 104 L CB -0.489 41.577 42.059 0.010 0.000 0.891 104 L HN 0.193 nan 8.230 nan 0.000 0.431 105 K N 0.059 120.464 120.400 0.007 0.000 2.127 105 K HA -0.242 4.078 4.320 0.000 0.000 0.208 105 K C 2.119 178.723 176.600 0.006 0.000 1.047 105 K CA 1.697 57.988 56.287 0.006 0.000 0.927 105 K CB -0.248 32.256 32.500 0.005 0.000 0.716 105 K HN 0.366 nan 8.250 nan 0.000 0.450 106 A N 0.526 123.350 122.820 0.007 0.000 1.930 106 A HA -0.041 4.279 4.320 0.000 0.000 0.215 106 A C 2.294 179.883 177.584 0.007 0.000 1.176 106 A CA 0.828 52.869 52.037 0.007 0.000 0.632 106 A CB -0.205 18.799 19.000 0.007 0.000 0.819 106 A HN 0.058 nan 8.150 nan 0.000 0.445 107 V N 0.043 119.962 119.914 0.009 0.000 2.307 107 V HA -0.199 3.921 4.120 0.000 0.000 0.245 107 V C 3.034 179.134 176.094 0.010 0.000 1.045 107 V CA 1.790 64.096 62.300 0.010 0.000 1.024 107 V CB -1.263 30.568 31.823 0.013 0.000 0.651 107 V HN 0.561 nan 8.190 nan 0.000 0.449 108 A N 0.223 123.048 122.820 0.009 0.000 1.978 108 A HA -0.139 4.181 4.320 0.000 0.000 0.220 108 A C 2.417 180.005 177.584 0.006 0.000 1.170 108 A CA 2.043 54.084 52.037 0.007 0.000 0.636 108 A CB -0.751 18.253 19.000 0.006 0.000 0.810 108 A HN 0.586 nan 8.150 nan 0.000 0.448 109 A N -1.828 120.996 122.820 0.005 0.000 1.978 109 A HA 0.275 4.595 4.320 0.000 0.000 0.220 109 A C 1.984 179.570 177.584 0.004 0.000 1.170 109 A CA 2.021 54.061 52.037 0.004 0.000 0.636 109 A CB -0.763 18.240 19.000 0.004 0.000 0.810 109 A HN 1.895 nan 8.150 nan 0.000 0.448 110 G N -3.142 105.662 108.800 0.005 0.000 2.173 110 G HA2 -0.099 3.861 3.960 0.000 0.000 0.142 110 G HA3 -0.099 3.861 3.960 0.000 0.000 0.142 110 G C 0.051 174.955 174.900 0.006 0.000 1.019 110 G CA 0.006 45.109 45.100 0.005 0.000 0.699 110 G HN 0.284 nan 8.290 nan 0.000 0.495 111 M N 1.197 120.801 119.600 0.007 0.000 2.249 111 M HA 0.307 4.787 4.480 0.000 0.000 0.351 111 M C 0.339 176.643 176.300 0.008 0.000 1.180 111 M CA -0.666 54.638 55.300 0.007 0.000 1.127 111 M CB 0.823 33.426 32.600 0.006 0.000 1.546 111 M HN 0.119 nan 8.290 nan 0.000 0.461 112 N N 3.929 122.633 118.700 0.008 0.000 2.438 112 N HA 0.070 4.810 4.740 0.000 0.000 0.267 112 N C -2.055 173.460 175.510 0.009 0.000 1.222 112 N CA -1.168 51.887 53.050 0.009 0.000 0.930 112 N CB 1.061 39.553 38.487 0.008 0.000 1.083 112 N HN 0.311 nan 8.380 nan 0.000 0.476 113 P HA -0.119 nan 4.420 nan 0.000 0.215 113 P C 1.735 179.041 177.300 0.010 0.000 1.153 113 P CA 1.198 64.305 63.100 0.012 0.000 0.853 113 P CB 0.206 31.915 31.700 0.014 0.000 0.788 114 M N -0.545 119.061 119.600 0.010 0.000 2.106 114 M HA -0.165 4.315 4.480 0.000 0.000 0.259 114 M C 1.381 177.686 176.300 0.007 0.000 1.068 114 M CA 1.751 57.056 55.300 0.009 0.000 1.100 114 M CB -1.642 30.963 32.600 0.009 0.000 1.351 114 M HN 0.013 nan 8.290 nan 0.000 0.404 115 D N -0.015 120.389 120.400 0.007 0.000 2.194 115 D HA 0.024 4.664 4.640 0.000 0.000 0.204 115 D C 2.289 178.593 176.300 0.005 0.000 0.964 115 D CA 0.712 54.715 54.000 0.005 0.000 0.846 115 D CB 0.023 40.826 40.800 0.005 0.000 0.962 115 D HN 0.329 nan 8.370 nan 0.000 0.490 116 L N 0.804 122.031 121.223 0.006 0.000 2.093 116 L HA -0.131 4.209 4.340 0.000 0.000 0.208 116 L C 2.500 179.374 176.870 0.006 0.000 1.085 116 L CA 1.030 55.874 54.840 0.007 0.000 0.755 116 L CB -0.178 41.886 42.059 0.008 0.000 0.904 116 L HN -0.044 nan 8.230 nan 0.000 0.435 117 K N 0.338 120.742 120.400 0.007 0.000 2.062 117 K HA -0.195 4.125 4.320 0.000 0.000 0.205 117 K C 2.319 178.921 176.600 0.004 0.000 1.051 117 K CA 1.126 57.417 56.287 0.006 0.000 0.941 117 K CB -0.004 32.500 32.500 0.007 0.000 0.719 117 K HN 0.038 nan 8.250 nan 0.000 0.440 118 R N -0.099 120.403 120.500 0.003 0.000 2.096 118 R HA -0.076 4.264 4.340 0.000 0.000 0.235 118 R C 2.310 178.610 176.300 0.001 0.000 1.127 118 R CA 1.594 57.695 56.100 0.001 0.000 0.968 118 R CB -0.491 29.810 30.300 0.001 0.000 0.861 118 R HN 0.448 nan 8.270 nan 0.000 0.440 119 G N 0.716 109.517 108.800 0.002 0.000 2.421 119 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 119 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 119 G C 1.388 176.289 174.900 0.002 0.000 1.171 119 G CA 0.914 46.015 45.100 0.002 0.000 0.775 119 G HN 0.246 nan 8.290 nan 0.000 0.543 120 I N 1.053 121.625 120.570 0.003 0.000 2.179 120 I HA -0.134 4.036 4.170 0.000 0.000 0.242 120 I C 2.369 178.486 176.117 -0.001 0.000 1.088 120 I CA 1.235 62.537 61.300 0.003 0.000 1.357 120 I CB -0.310 37.693 38.000 0.005 0.000 1.051 120 I HN 0.022 nan 8.210 nan 0.000 0.409 121 D N 1.155 121.553 120.400 -0.003 0.000 2.126 121 D HA -0.256 4.384 4.640 0.000 0.000 0.190 121 D C 2.081 178.376 176.300 -0.008 0.000 1.001 121 D CA 1.478 55.473 54.000 -0.008 0.000 0.841 121 D CB -0.336 40.459 40.800 -0.008 0.000 0.949 121 D HN 0.269 nan 8.370 nan 0.000 0.446 122 K N 0.234 120.631 120.400 -0.005 0.000 2.147 122 K HA -0.055 4.265 4.320 0.000 0.000 0.205 122 K C 1.887 178.485 176.600 -0.003 0.000 1.049 122 K CA 1.090 57.375 56.287 -0.004 0.000 0.936 122 K CB 0.007 32.506 32.500 -0.002 0.000 0.722 122 K HN 0.061 nan 8.250 nan 0.000 0.446 123 A N 0.086 122.905 122.820 -0.002 0.000 2.016 123 A HA -0.027 4.293 4.320 0.000 0.000 0.217 123 A C 2.012 179.595 177.584 -0.001 0.000 1.162 123 A CA 0.874 52.911 52.037 0.000 0.000 0.662 123 A CB -0.025 18.977 19.000 0.003 0.000 0.812 123 A HN 0.139 nan 8.150 nan 0.000 0.450 124 V N -0.776 119.135 119.914 -0.005 0.000 2.446 124 V HA -0.129 3.991 4.120 0.000 0.000 0.244 124 V C 2.640 178.727 176.094 -0.013 0.000 1.039 124 V CA 2.218 64.513 62.300 -0.009 0.000 1.045 124 V CB -0.891 30.922 31.823 -0.016 0.000 0.681 124 V HN 0.546 nan 8.190 nan 0.000 0.459 125 T N 0.737 115.282 114.554 -0.014 0.000 2.788 125 T HA -0.135 4.215 4.350 0.000 0.000 0.268 125 T C 1.992 176.687 174.700 -0.009 0.000 1.044 125 T CA 1.597 63.688 62.100 -0.015 0.000 1.139 125 T CB -0.316 68.544 68.868 -0.014 0.000 0.867 125 T HN 0.531 nan 8.240 nan 0.000 0.454 126 A N 1.183 124.000 122.820 -0.005 0.000 1.968 126 A HA 0.364 4.684 4.320 0.000 0.000 0.217 126 A C 2.621 180.205 177.584 0.001 0.000 1.169 126 A CA 1.415 53.451 52.037 -0.001 0.000 0.638 126 A CB -0.936 18.064 19.000 0.001 0.000 0.812 126 A HN 0.477 nan 8.150 nan 0.000 0.446 127 A N -0.186 122.635 122.820 0.001 0.000 1.865 127 A HA -0.074 4.246 4.320 0.000 0.000 0.217 127 A C 2.185 179.771 177.584 0.003 0.000 1.191 127 A CA 1.959 53.998 52.037 0.003 0.000 0.623 127 A CB -1.106 17.896 19.000 0.003 0.000 0.826 127 A HN 0.439 nan 8.150 nan 0.000 0.444 128 V N -0.128 119.784 119.914 -0.003 0.000 2.392 128 V HA -0.244 3.876 4.120 0.000 0.000 0.249 128 V C 2.533 178.627 176.094 -0.001 0.000 1.059 128 V CA 2.413 64.710 62.300 -0.004 0.000 1.051 128 V CB -0.834 30.981 31.823 -0.013 0.000 0.658 128 V HN 0.556 nan 8.190 nan 0.000 0.455 129 E N -0.082 120.117 120.200 -0.001 0.000 2.106 129 E HA -0.174 4.176 4.350 0.000 0.000 0.192 129 E C 2.177 178.780 176.600 0.005 0.000 0.984 129 E CA 0.941 57.342 56.400 0.001 0.000 0.806 129 E CB -0.205 29.496 29.700 0.001 0.000 0.750 129 E HN 0.572 nan 8.360 nan 0.000 0.458 130 E N -0.350 119.854 120.200 0.007 0.000 2.152 130 E HA -0.093 4.257 4.350 0.000 0.000 0.192 130 E C 1.709 178.317 176.600 0.013 0.000 0.983 130 E CA 0.315 56.722 56.400 0.010 0.000 0.818 130 E CB -0.173 29.534 29.700 0.012 0.000 0.758 130 E HN 0.149 nan 8.360 nan 0.000 0.467 131 L N 0.949 122.179 121.223 0.011 0.000 1.994 131 L HA -0.149 4.191 4.340 0.000 0.000 0.208 131 L C 1.850 178.728 176.870 0.013 0.000 1.071 131 L CA 1.897 56.745 54.840 0.014 0.000 0.745 131 L CB -0.344 41.722 42.059 0.012 0.000 0.892 131 L HN 0.007 nan 8.230 nan 0.000 0.431 132 K N -0.852 119.554 120.400 0.010 0.000 2.103 132 K HA -0.158 4.162 4.320 0.000 0.000 0.207 132 K C 2.029 178.635 176.600 0.011 0.000 1.048 132 K CA 1.343 57.635 56.287 0.009 0.000 0.930 132 K CB -0.410 32.094 32.500 0.006 0.000 0.716 132 K HN 0.445 nan 8.250 nan 0.000 0.444 133 A N 1.434 124.261 122.820 0.011 0.000 1.933 133 A HA -0.121 4.199 4.320 0.000 0.000 0.218 133 A C 2.051 179.645 177.584 0.015 0.000 1.175 133 A CA 1.036 53.081 52.037 0.012 0.000 0.628 133 A CB -0.480 18.527 19.000 0.011 0.000 0.814 133 A HN 0.270 nan 8.150 nan 0.000 0.444 134 L N -0.321 120.913 121.223 0.018 0.000 2.291 134 L HA 0.005 4.345 4.340 0.000 0.000 0.214 134 L C 1.275 178.158 176.870 0.021 0.000 1.120 134 L CA 0.425 55.278 54.840 0.022 0.000 0.799 134 L CB -0.080 41.994 42.059 0.025 0.000 0.925 134 L HN 0.374 nan 8.230 nan 0.000 0.446 135 S N -0.104 115.607 115.700 0.018 0.000 2.516 135 S HA 0.146 4.616 4.470 0.000 0.000 0.282 135 S C -0.190 174.419 174.600 0.015 0.000 1.286 135 S CA -0.577 57.633 58.200 0.016 0.000 1.066 135 S CB 0.546 63.754 63.200 0.014 0.000 0.884 135 S HN 0.053 nan 8.310 nan 0.000 0.491 136 V N 9.045 128.968 119.914 0.016 0.000 2.383 136 V HA 0.349 4.469 4.120 0.000 0.000 0.275 136 V C -1.972 174.129 176.094 0.012 0.000 1.036 136 V CA -1.853 60.455 62.300 0.014 0.000 0.889 136 V CB 0.912 32.745 31.823 0.016 0.000 0.985 136 V HN 0.745 nan 8.190 nan 0.000 0.459 137 P HA 0.129 nan 4.420 nan 0.000 0.270 137 P C -0.491 176.813 177.300 0.007 0.000 1.223 137 P CA -0.203 62.902 63.100 0.008 0.000 0.785 137 P CB 0.422 32.126 31.700 0.007 0.000 0.923 138 C N 1.842 121.145 119.300 0.006 0.000 3.287 138 C HA 0.498 4.958 4.460 0.000 0.000 0.260 138 C C 0.947 175.938 174.990 0.003 0.000 1.133 138 C CA 0.110 59.131 59.018 0.005 0.000 1.402 138 C CB -1.212 26.531 27.740 0.005 0.000 1.832 138 C HN 0.519 nan 8.230 nan 0.000 0.509 139 S N 1.671 117.373 115.700 0.002 0.000 2.811 139 S HA 0.138 4.608 4.470 0.000 0.000 0.237 139 S C 0.466 175.066 174.600 0.000 0.000 1.038 139 S CA 0.342 58.543 58.200 0.001 0.000 0.881 139 S CB -0.136 63.065 63.200 0.001 0.000 0.815 139 S HN 0.957 nan 8.310 nan 0.000 0.582 140 D N 2.105 122.506 120.400 0.001 0.000 2.378 140 D HA 0.052 4.692 4.640 0.000 0.000 0.238 140 D C 0.983 177.283 176.300 -0.000 0.000 1.180 140 D CA 0.417 54.417 54.000 0.000 0.000 0.895 140 D CB 0.615 41.416 40.800 0.001 0.000 1.192 140 D HN 0.253 nan 8.370 nan 0.000 0.438 141 S N 0.207 115.907 115.700 -0.001 0.000 2.474 141 S HA -0.192 4.279 4.470 0.000 0.000 0.235 141 S C 1.613 176.213 174.600 -0.000 0.000 0.997 141 S CA 0.782 58.981 58.200 -0.001 0.000 0.949 141 S CB -0.292 62.907 63.200 -0.002 0.000 0.766 141 S HN 0.645 nan 8.310 nan 0.000 0.517 142 K N 1.768 122.168 120.400 0.000 0.000 2.057 142 K HA 0.010 4.330 4.320 0.000 0.000 0.207 142 K C 2.246 178.847 176.600 0.001 0.000 1.049 142 K CA 1.179 57.466 56.287 0.001 0.000 0.931 142 K CB -0.533 31.968 32.500 0.001 0.000 0.714 142 K HN 0.432 nan 8.250 nan 0.000 0.440 143 A N 1.091 123.912 122.820 0.002 0.000 1.929 143 A HA -0.028 4.292 4.320 0.000 0.000 0.216 143 A C 1.996 179.582 177.584 0.002 0.000 1.176 143 A CA 0.952 52.991 52.037 0.002 0.000 0.628 143 A CB -0.394 18.608 19.000 0.003 0.000 0.816 143 A HN 0.326 nan 8.150 nan 0.000 0.444 144 I N -0.310 120.261 120.570 0.001 0.000 2.493 144 I HA -0.231 3.939 4.170 0.000 0.000 0.254 144 I C 2.807 178.925 176.117 0.000 0.000 1.160 144 I CA 0.888 62.188 61.300 0.000 0.000 1.445 144 I CB -0.226 37.773 38.000 -0.002 0.000 1.086 144 I HN 0.365 nan 8.210 nan 0.000 0.433 145 A N 0.310 123.130 122.820 0.000 0.000 1.874 145 A HA -0.171 4.149 4.320 0.000 0.000 0.214 145 A C 2.261 179.845 177.584 0.001 0.000 1.189 145 A CA 0.987 53.025 52.037 0.000 0.000 0.615 145 A CB -0.511 18.489 19.000 -0.000 0.000 0.830 145 A HN 0.365 nan 8.150 nan 0.000 0.443 146 Q N -0.392 119.409 119.800 0.001 0.000 2.135 146 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 146 Q C 2.083 178.084 176.000 0.001 0.000 0.981 146 Q CA 1.711 57.515 55.803 0.001 0.000 0.856 146 Q CB -0.334 28.405 28.738 0.001 0.000 0.902 146 Q HN 0.470 nan 8.270 nan 0.000 0.425 147 V N -0.022 119.893 119.914 0.003 0.000 2.453 147 V HA -0.148 3.972 4.120 0.000 0.000 0.247 147 V C 2.125 178.222 176.094 0.005 0.000 1.048 147 V CA 1.907 64.210 62.300 0.004 0.000 1.049 147 V CB -0.777 31.050 31.823 0.005 0.000 0.672 147 V HN 0.521 nan 8.190 nan 0.000 0.457 148 G N -0.621 108.182 108.800 0.004 0.000 2.403 148 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 148 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 148 G C 1.659 176.561 174.900 0.004 0.000 1.154 148 G CA 1.339 46.443 45.100 0.005 0.000 0.784 148 G HN 0.469 nan 8.290 nan 0.000 0.538 149 T N 1.748 116.303 114.554 0.002 0.000 2.622 149 T HA -0.110 4.240 4.350 0.000 0.000 0.266 149 T C 2.374 177.073 174.700 -0.001 0.000 1.047 149 T CA 1.225 63.325 62.100 0.000 0.000 1.159 149 T CB -0.232 68.635 68.868 -0.001 0.000 0.863 149 T HN 0.246 nan 8.240 nan 0.000 0.422 150 I N 1.409 121.979 120.570 -0.001 0.000 2.127 150 I HA -0.206 3.964 4.170 0.000 0.000 0.241 150 I C 2.692 178.808 176.117 -0.001 0.000 1.075 150 I CA 1.197 62.496 61.300 -0.003 0.000 1.334 150 I CB -0.619 37.380 38.000 -0.003 0.000 1.040 150 I HN 0.182 nan 8.210 nan 0.000 0.405 151 S N 0.508 116.210 115.700 0.003 0.000 2.440 151 S HA -0.137 4.333 4.470 0.000 0.000 0.240 151 S C 1.676 176.279 174.600 0.006 0.000 1.014 151 S CA 1.355 59.559 58.200 0.007 0.000 0.980 151 S CB -0.261 62.948 63.200 0.014 0.000 0.775 151 S HN 0.596 nan 8.310 nan 0.000 0.499 152 A N 0.592 123.415 122.820 0.004 0.000 2.503 152 A HA 0.458 4.778 4.320 0.000 0.000 0.263 152 A C 0.523 178.106 177.584 -0.001 0.000 1.258 152 A CA -0.302 51.737 52.037 0.003 0.000 0.936 152 A CB -0.127 18.876 19.000 0.004 0.000 1.070 152 A HN 0.334 nan 8.150 nan 0.000 0.522 153 N N -0.357 118.341 118.700 -0.003 0.000 2.791 153 N HA -0.184 4.556 4.740 0.000 0.000 0.250 153 N C 0.307 175.813 175.510 -0.007 0.000 1.082 153 N CA 1.026 54.072 53.050 -0.006 0.000 0.680 153 N CB -1.844 36.640 38.487 -0.006 0.000 0.918 153 N HN 0.507 nan 8.380 nan 0.000 0.555 154 S N -1.863 113.833 115.700 -0.007 0.000 3.127 154 S HA -0.256 4.214 4.470 0.000 0.000 0.281 154 S C -0.185 174.412 174.600 -0.005 0.000 1.293 154 S CA 1.121 59.317 58.200 -0.007 0.000 1.156 154 S CB -1.038 62.157 63.200 -0.009 0.000 1.389 154 S HN 0.821 nan 8.310 nan 0.000 0.672 155 D N 1.374 121.772 120.400 -0.003 0.000 2.339 155 D HA 0.348 4.988 4.640 0.000 0.000 0.241 155 D C 0.957 177.257 176.300 -0.001 0.000 1.183 155 D CA -0.141 53.858 54.000 -0.002 0.000 0.859 155 D CB 0.632 41.431 40.800 -0.002 0.000 1.067 155 D HN 0.375 nan 8.370 nan 0.000 0.484 156 E N 1.355 121.554 120.200 -0.002 0.000 2.285 156 E HA -0.082 4.268 4.350 0.000 0.000 0.194 156 E C 1.393 177.992 176.600 -0.001 0.000 0.997 156 E CA 0.653 57.052 56.400 -0.001 0.000 0.845 156 E CB 0.279 29.978 29.700 -0.002 0.000 0.782 156 E HN 0.544 nan 8.360 nan 0.000 0.491 157 T N 0.755 115.308 114.554 -0.001 0.000 2.684 157 T HA -0.153 4.197 4.350 0.000 0.000 0.267 157 T C 2.106 176.807 174.700 0.000 0.000 1.036 157 T CA 1.248 63.348 62.100 -0.000 0.000 1.148 157 T CB -0.222 68.646 68.868 -0.000 0.000 0.863 157 T HN 0.015 nan 8.240 nan 0.000 0.436 158 V N 1.278 121.193 119.914 0.001 0.000 2.488 158 V HA 0.042 4.162 4.120 0.000 0.000 0.246 158 V C 2.909 179.004 176.094 0.002 0.000 1.046 158 V CA 1.653 63.955 62.300 0.002 0.000 1.053 158 V CB -1.306 30.520 31.823 0.004 0.000 0.679 158 V HN 0.593 nan 8.190 nan 0.000 0.458 159 G N -0.430 108.371 108.800 0.002 0.000 2.422 159 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 159 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 159 G C 1.639 176.540 174.900 0.000 0.000 1.140 159 G CA 0.884 45.984 45.100 0.001 0.000 0.775 159 G HN 0.462 nan 8.290 nan 0.000 0.545 160 K N -0.227 120.173 120.400 -0.000 0.000 2.025 160 K HA 0.103 4.423 4.320 0.000 0.000 0.207 160 K C 2.493 179.093 176.600 -0.001 0.000 1.049 160 K CA 0.590 56.877 56.287 -0.001 0.000 0.933 160 K CB -0.261 32.239 32.500 -0.001 0.000 0.714 160 K HN 0.283 nan 8.250 nan 0.000 0.438 161 L N 1.007 122.230 121.223 -0.000 0.000 1.971 161 L HA -0.267 4.073 4.340 0.000 0.000 0.215 161 L C 2.370 179.239 176.870 -0.002 0.000 1.072 161 L CA 1.575 56.415 54.840 -0.001 0.000 0.758 161 L CB -0.376 41.684 42.059 0.000 0.000 0.889 161 L HN 0.261 nan 8.230 nan 0.000 0.433 162 I N -0.576 119.993 120.570 -0.001 0.000 2.208 162 I HA -0.305 3.865 4.170 0.000 0.000 0.245 162 I C 2.640 178.754 176.117 -0.004 0.000 1.097 162 I CA 1.235 62.534 61.300 -0.003 0.000 1.363 162 I CB -0.521 37.478 38.000 -0.001 0.000 1.051 162 I HN 0.245 nan 8.210 nan 0.000 0.413 163 A N 0.102 122.920 122.820 -0.003 0.000 2.067 163 A HA -0.166 4.154 4.320 0.000 0.000 0.219 163 A C 2.154 179.736 177.584 -0.004 0.000 1.158 163 A CA 1.443 53.478 52.037 -0.003 0.000 0.661 163 A CB -0.412 18.587 19.000 -0.002 0.000 0.801 163 A HN 0.495 nan 8.150 nan 0.000 0.452 164 E N -0.631 119.567 120.200 -0.004 0.000 2.166 164 E HA 0.127 4.477 4.350 0.000 0.000 0.192 164 E C 2.309 178.906 176.600 -0.005 0.000 0.967 164 E CA 0.533 56.931 56.400 -0.004 0.000 0.840 164 E CB -0.156 29.542 29.700 -0.003 0.000 0.795 164 E HN 0.556 nan 8.360 nan 0.000 0.470 165 A N 1.568 124.384 122.820 -0.005 0.000 1.877 165 A HA -0.169 4.151 4.320 0.000 0.000 0.216 165 A C 2.171 179.750 177.584 -0.009 0.000 1.186 165 A CA 1.346 53.379 52.037 -0.007 0.000 0.620 165 A CB -0.436 18.559 19.000 -0.008 0.000 0.822 165 A HN 0.120 nan 8.150 nan 0.000 0.443 166 M N -1.100 118.494 119.600 -0.010 0.000 2.394 166 M HA -0.101 4.379 4.480 0.000 0.000 0.264 166 M C 1.594 177.889 176.300 -0.009 0.000 1.073 166 M CA 1.520 56.813 55.300 -0.011 0.000 1.111 166 M CB -0.406 32.187 32.600 -0.011 0.000 1.401 166 M HN 0.426 nan 8.290 nan 0.000 0.448 167 D N 0.558 120.954 120.400 -0.007 0.000 2.234 167 D HA -0.092 4.548 4.640 0.000 0.000 0.205 167 D C 1.995 178.292 176.300 -0.006 0.000 0.962 167 D CA 0.986 54.983 54.000 -0.006 0.000 0.855 167 D CB 0.317 41.114 40.800 -0.004 0.000 0.951 167 D HN 0.007 nan 8.370 nan 0.000 0.500 168 K N -0.045 120.351 120.400 -0.006 0.000 1.973 168 K HA -0.049 4.271 4.320 0.000 0.000 0.210 168 K C 2.156 178.752 176.600 -0.007 0.000 1.045 168 K CA 1.494 57.777 56.287 -0.006 0.000 0.937 168 K CB -0.592 31.905 32.500 -0.006 0.000 0.721 168 K HN 0.239 nan 8.250 nan 0.000 0.438 169 V N -3.007 116.902 119.914 -0.008 0.000 2.992 169 V HA 0.317 4.437 4.120 0.000 0.000 0.250 169 V C 1.012 177.100 176.094 -0.009 0.000 1.090 169 V CA 0.621 62.915 62.300 -0.009 0.000 1.101 169 V CB -0.255 31.562 31.823 -0.010 0.000 0.743 169 V HN 0.420 nan 8.190 nan 0.000 0.468 170 G N 0.168 108.962 108.800 -0.010 0.000 2.371 170 G HA2 -0.059 3.901 3.960 0.000 0.000 0.663 170 G HA3 -0.059 3.901 3.960 0.000 0.000 0.663 170 G C -0.098 174.795 174.900 -0.013 0.000 1.311 170 G CA -0.103 44.990 45.100 -0.010 0.000 0.985 170 G HN 0.134 nan 8.290 nan 0.000 0.566 171 K N -0.141 120.252 120.400 -0.012 0.000 2.097 171 K HA -0.019 4.301 4.320 0.000 0.000 0.205 171 K C 1.637 178.226 176.600 -0.019 0.000 1.050 171 K CA 1.590 57.869 56.287 -0.014 0.000 0.938 171 K CB 0.012 32.506 32.500 -0.010 0.000 0.718 171 K HN 0.449 nan 8.250 nan 0.000 0.442 172 E N 0.504 120.694 120.200 -0.016 0.000 2.479 172 E HA 0.043 4.393 4.350 0.000 0.000 0.193 172 E C 0.668 177.256 176.600 -0.020 0.000 1.049 172 E CA 0.018 56.407 56.400 -0.018 0.000 0.870 172 E CB 0.421 30.114 29.700 -0.012 0.000 0.944 172 E HN 0.225 nan 8.360 nan 0.000 0.492 173 G N 1.084 109.872 108.800 -0.020 0.000 2.483 173 G HA2 0.243 4.203 3.960 0.000 0.000 0.248 173 G HA3 0.243 4.203 3.960 0.000 0.000 0.248 173 G C 0.161 175.045 174.900 -0.026 0.000 1.248 173 G CA -0.453 44.636 45.100 -0.019 0.000 0.838 173 G HN -0.050 nan 8.290 nan 0.000 0.566 174 V N 2.791 122.692 119.914 -0.022 0.000 2.455 174 V HA 0.276 4.396 4.120 0.000 0.000 0.273 174 V C 0.289 176.368 176.094 -0.026 0.000 1.045 174 V CA 0.165 62.448 62.300 -0.028 0.000 0.976 174 V CB 0.256 32.067 31.823 -0.020 0.000 0.993 174 V HN 0.479 nan 8.190 nan 0.000 0.475 175 I N 4.422 124.972 120.570 -0.034 0.000 2.466 175 I HA 0.491 4.661 4.170 0.000 0.000 0.289 175 I C 0.071 176.175 176.117 -0.023 0.000 1.026 175 I CA -0.199 61.086 61.300 -0.025 0.000 1.078 175 I CB 2.241 40.225 38.000 -0.026 0.000 1.249 175 I HN 0.495 nan 8.210 nan 0.000 0.429 176 T N 4.705 119.252 114.554 -0.012 0.000 2.940 176 T HA 0.630 4.980 4.350 0.000 0.000 0.288 176 T C -0.755 173.946 174.700 0.001 0.000 1.033 176 T CA -0.689 61.409 62.100 -0.004 0.000 1.033 176 T CB 2.703 71.569 68.868 -0.004 0.000 1.079 176 T HN 0.355 nan 8.240 nan 0.000 0.496 177 V N 1.475 121.394 119.914 0.009 0.000 2.823 177 V HA 0.857 4.977 4.120 0.000 0.000 0.312 177 V C -1.241 174.859 176.094 0.009 0.000 1.072 177 V CA -0.588 61.718 62.300 0.009 0.000 0.937 177 V CB 1.694 33.525 31.823 0.013 0.000 1.013 177 V HN 1.120 nan 8.190 nan 0.000 0.430 178 E N 2.909 123.112 120.200 0.006 0.000 2.435 178 E HA 0.439 4.789 4.350 0.000 0.000 0.272 178 E C -1.696 174.906 176.600 0.004 0.000 1.031 178 E CA -1.058 55.345 56.400 0.005 0.000 0.872 178 E CB 1.085 30.787 29.700 0.003 0.000 1.588 178 E HN 0.489 nan 8.360 nan 0.000 0.460 179 D N 0.432 120.833 120.400 0.003 0.000 2.455 179 D HA 0.240 4.880 4.640 0.000 0.000 0.241 179 D C 0.157 176.458 176.300 0.001 0.000 1.138 179 D CA 0.702 54.704 54.000 0.002 0.000 0.877 179 D CB 1.106 41.907 40.800 0.002 0.000 1.187 179 D HN 0.548 nan 8.370 nan 0.000 0.451 180 G N -0.041 108.759 108.800 0.000 0.000 2.522 180 G HA2 0.328 4.288 3.960 0.000 0.000 0.304 180 G HA3 0.328 4.288 3.960 0.000 0.000 0.304 180 G C 1.061 175.961 174.900 -0.001 0.000 1.210 180 G CA -0.192 44.908 45.100 -0.000 0.000 0.960 180 G HN 0.431 nan 8.290 nan 0.000 0.497 181 T N -2.824 111.730 114.554 -0.001 0.000 2.976 181 T HA 0.452 4.802 4.350 0.000 0.000 0.257 181 T C 1.049 175.748 174.700 -0.001 0.000 1.051 181 T CA 0.873 62.972 62.100 -0.001 0.000 1.141 181 T CB 0.147 69.013 68.868 -0.002 0.000 0.881 181 T HN 1.373 nan 8.240 nan 0.000 0.461 182 G N 0.474 109.274 108.800 -0.001 0.000 2.506 182 G HA2 0.461 4.421 3.960 0.000 0.000 0.292 182 G HA3 0.461 4.421 3.960 0.000 0.000 0.292 182 G C -1.479 173.420 174.900 -0.001 0.000 1.425 182 G CA -0.937 44.163 45.100 -0.001 0.000 0.788 182 G HN 0.325 nan 8.290 nan 0.000 0.490 183 L N 1.005 122.228 121.223 -0.001 0.000 2.891 183 L HA 0.249 4.589 4.340 0.000 0.000 0.290 183 L C -0.453 176.417 176.870 -0.001 0.000 1.093 183 L CA 1.443 56.282 54.840 -0.001 0.000 1.108 183 L CB -1.226 40.832 42.059 -0.001 0.000 1.488 183 L HN 0.742 nan 8.230 nan 0.000 0.447 184 Q N 3.124 122.924 119.800 -0.001 0.000 3.234 184 Q HA 0.080 4.420 4.340 0.000 0.000 0.175 184 Q C -1.626 174.374 176.000 -0.001 0.000 0.978 184 Q CA -0.529 55.273 55.803 -0.001 0.000 1.231 184 Q CB 0.944 29.681 28.738 -0.001 0.000 1.790 184 Q HN 0.597 nan 8.270 nan 0.000 0.598 185 D N 3.420 123.819 120.400 -0.001 0.000 2.312 185 D HA 0.175 4.815 4.640 0.000 0.000 0.252 185 D C -0.318 175.981 176.300 -0.001 0.000 1.150 185 D CA 0.298 54.297 54.000 -0.001 0.000 0.870 185 D CB 1.113 41.913 40.800 -0.001 0.000 1.153 185 D HN 0.331 nan 8.370 nan 0.000 0.457 186 E N 0.741 120.940 120.200 -0.001 0.000 2.221 186 E HA 0.600 4.950 4.350 0.000 0.000 0.268 186 E C -0.847 175.752 176.600 -0.002 0.000 0.933 186 E CA -1.045 55.354 56.400 -0.002 0.000 0.809 186 E CB 2.325 32.023 29.700 -0.002 0.000 1.190 186 E HN 0.078 nan 8.360 nan 0.000 0.406 187 L N 2.163 123.384 121.223 -0.003 0.000 2.491 187 L HA 0.398 4.738 4.340 0.000 0.000 0.267 187 L C -1.965 174.903 176.870 -0.004 0.000 0.971 187 L CA -0.253 54.585 54.840 -0.003 0.000 0.857 187 L CB 1.540 43.597 42.059 -0.003 0.000 1.226 187 L HN 0.433 nan 8.230 nan 0.000 0.408 188 D N 4.409 124.806 120.400 -0.004 0.000 2.788 188 D HA 0.361 5.001 4.640 0.000 0.000 0.247 188 D C -0.800 175.497 176.300 -0.005 0.000 1.236 188 D CA -0.180 53.817 54.000 -0.005 0.000 0.898 188 D CB 2.975 43.772 40.800 -0.005 0.000 1.401 188 D HN 0.202 nan 8.370 nan 0.000 0.549 189 V N 2.472 122.383 119.914 -0.005 0.000 2.455 189 V HA 0.274 4.394 4.120 0.000 0.000 0.273 189 V C 0.714 176.805 176.094 -0.005 0.000 1.045 189 V CA -0.434 61.863 62.300 -0.005 0.000 0.976 189 V CB 0.973 32.793 31.823 -0.005 0.000 0.993 189 V HN 0.379 nan 8.190 nan 0.000 0.475 190 V N 1.947 121.858 119.914 -0.005 0.000 2.919 190 V HA 0.648 4.768 4.120 0.000 0.000 0.316 190 V C -0.062 176.030 176.094 -0.003 0.000 1.077 190 V CA -1.080 61.217 62.300 -0.005 0.000 0.977 190 V CB 2.050 33.869 31.823 -0.006 0.000 1.039 190 V HN 0.678 nan 8.190 nan 0.000 0.441 191 E N 1.870 122.068 120.200 -0.004 0.000 2.328 191 E HA 0.503 4.853 4.350 0.000 0.000 0.265 191 E C 0.240 176.842 176.600 0.003 0.000 1.057 191 E CA 0.805 57.204 56.400 -0.001 0.000 0.916 191 E CB 0.922 30.620 29.700 -0.004 0.000 0.993 191 E HN 1.102 nan 8.360 nan 0.000 0.446 192 G N 1.902 110.707 108.800 0.008 0.000 2.721 192 G HA2 0.700 4.660 3.960 0.000 0.000 0.296 192 G HA3 0.700 4.660 3.960 0.000 0.000 0.296 192 G C -1.157 173.762 174.900 0.031 0.000 1.383 192 G CA -0.618 44.493 45.100 0.018 0.000 0.788 192 G HN 0.390 nan 8.290 nan 0.000 0.500 193 M N 0.346 119.978 119.600 0.054 0.000 2.373 193 M HA 0.384 4.864 4.480 0.000 0.000 0.290 193 M C -2.043 174.332 176.300 0.124 0.000 1.143 193 M CA -0.529 54.823 55.300 0.086 0.000 0.949 193 M CB 2.500 35.160 32.600 0.100 0.000 1.756 193 M HN 0.673 nan 8.290 nan 0.000 0.494 194 Q N 4.204 124.068 119.800 0.106 0.000 2.340 194 Q HA 0.719 5.059 4.340 0.000 0.000 0.268 194 Q C -1.998 174.081 176.000 0.132 0.000 1.031 194 Q CA -0.638 55.193 55.803 0.048 0.000 0.804 194 Q CB 1.887 30.602 28.738 -0.039 0.000 1.286 194 Q HN 0.582 nan 8.270 nan 0.000 0.448 195 F N -0.001 119.947 119.950 -0.004 0.000 2.631 195 F HA 0.534 5.061 4.527 0.000 0.000 0.328 195 F C -0.352 175.448 175.800 -0.000 0.000 1.067 195 F CA -1.301 56.698 58.000 -0.001 0.000 0.969 195 F CB 0.900 39.902 39.000 0.002 0.000 1.332 195 F HN 0.328 nan 8.300 nan 0.000 0.490 196 D N 1.961 122.460 120.400 0.165 0.000 3.085 196 D HA 0.167 4.807 4.640 0.000 0.000 0.243 196 D C -0.244 176.107 176.300 0.085 0.000 1.232 196 D CA 0.267 54.302 54.000 0.059 0.000 0.913 196 D CB -0.187 40.659 40.800 0.076 0.000 1.108 196 D HN 0.265 nan 8.370 nan 0.000 0.468 197 R N 0.050 120.575 120.500 0.043 0.000 2.574 197 R HA 0.567 4.907 4.340 0.000 0.000 0.288 197 R C 0.378 176.627 176.300 -0.086 0.000 1.004 197 R CA -0.659 55.489 56.100 0.080 0.000 0.895 197 R CB 2.343 32.844 30.300 0.335 0.000 1.191 197 R HN 0.147 nan 8.270 nan 0.000 0.444 198 G N 1.056 109.793 108.800 -0.106 0.000 2.702 198 G HA2 0.383 4.343 3.960 0.000 0.000 0.254 198 G HA3 0.383 4.343 3.960 0.000 0.000 0.254 198 G C -0.744 174.103 174.900 -0.089 0.000 1.380 198 G CA -0.500 44.476 45.100 -0.206 0.000 1.042 198 G HN 0.472 nan 8.290 nan 0.000 0.557 199 Y N -0.816 119.513 120.300 0.049 0.000 2.511 199 Y HA 0.412 4.962 4.550 0.000 0.000 0.332 199 Y C 1.198 177.187 175.900 0.148 0.000 1.177 199 Y CA -1.015 57.146 58.100 0.102 0.000 1.422 199 Y CB 0.556 39.120 38.460 0.173 0.000 1.271 199 Y HN 0.168 nan 8.280 nan 0.000 0.550 200 L N 1.802 123.254 121.223 0.381 0.000 2.395 200 L HA 0.036 4.376 4.340 0.000 0.000 0.218 200 L C 0.762 177.871 176.870 0.399 0.000 1.130 200 L CA 1.033 56.063 54.840 0.318 0.000 0.826 200 L CB -0.059 42.147 42.059 0.244 0.000 0.941 200 L HN 0.771 nan 8.230 nan 0.000 0.451 201 S N -2.331 113.714 115.700 0.575 0.000 2.533 201 S HA 0.453 4.923 4.470 0.000 0.000 0.271 201 S C -2.444 172.260 174.600 0.172 0.000 1.143 201 S CA -1.251 57.158 58.200 0.349 0.000 0.891 201 S CB 1.669 64.952 63.200 0.139 0.000 1.105 201 S HN -0.278 nan 8.310 nan 0.000 0.468 202 P HA 0.309 nan 4.420 nan 0.000 0.327 202 P C -0.037 177.024 177.300 -0.399 0.000 1.342 202 P CA 0.394 63.149 63.100 -0.575 0.000 0.761 202 P CB 0.041 31.410 31.700 -0.551 0.000 1.675 203 Y N -4.948 115.153 120.300 -0.331 0.000 3.300 203 Y HA -0.296 4.254 4.550 0.000 0.000 0.453 203 Y C 1.853 177.584 175.900 -0.283 0.000 1.180 203 Y CA 1.409 59.326 58.100 -0.305 0.000 2.522 203 Y CB -3.132 35.099 38.460 -0.382 0.000 0.854 203 Y HN 0.103 nan 8.280 nan 0.000 0.511 204 F N 0.321 120.250 119.950 -0.035 0.000 2.293 204 F HA -0.000 4.527 4.527 0.000 0.000 0.300 204 F C 1.403 177.145 175.800 -0.097 0.000 1.086 204 F CA 0.673 58.642 58.000 -0.052 0.000 1.375 204 F CB -0.491 38.480 39.000 -0.049 0.000 1.045 204 F HN -0.067 nan 8.300 nan 0.000 0.516 205 I N 2.588 123.122 120.570 -0.060 0.000 2.792 205 I HA -0.148 4.022 4.170 0.000 0.000 0.284 205 I C 0.638 176.739 176.117 -0.026 0.000 1.166 205 I CA 0.243 61.489 61.300 -0.090 0.000 1.375 205 I CB -0.143 37.733 38.000 -0.207 0.000 1.421 205 I HN 0.179 nan 8.210 nan 0.000 0.544 206 N N 4.927 123.635 118.700 0.012 0.000 2.236 206 N HA 0.031 4.771 4.740 0.000 0.000 0.196 206 N C -0.135 175.381 175.510 0.009 0.000 1.114 206 N CA 0.045 53.105 53.050 0.016 0.000 0.859 206 N CB 0.422 38.929 38.487 0.033 0.000 0.982 206 N HN 0.283 nan 8.380 nan 0.000 0.493 207 K N 1.160 121.564 120.400 0.007 0.000 2.527 207 K HA 0.280 4.600 4.320 0.000 0.000 0.240 207 K C -2.125 174.473 176.600 -0.003 0.000 0.989 207 K CA -1.685 54.605 56.287 0.005 0.000 0.985 207 K CB 2.421 34.930 32.500 0.014 0.000 1.221 207 K HN -0.029 nan 8.250 nan 0.000 0.458 208 P HA -0.099 nan 4.420 nan 0.000 0.219 208 P C 0.593 177.884 177.300 -0.015 0.000 1.150 208 P CA 1.043 64.130 63.100 -0.020 0.000 0.814 208 P CB 0.559 32.247 31.700 -0.020 0.000 0.787 209 E N -0.020 120.175 120.200 -0.010 0.000 2.049 209 E HA -0.163 4.187 4.350 0.000 0.000 0.198 209 E C 1.937 178.528 176.600 -0.015 0.000 1.007 209 E CA 2.348 58.742 56.400 -0.011 0.000 0.809 209 E CB -1.575 28.120 29.700 -0.008 0.000 0.749 209 E HN 0.389 nan 8.360 nan 0.000 0.450 210 T N -3.544 111.005 114.554 -0.009 0.000 3.060 210 T HA 0.310 4.660 4.350 0.000 0.000 0.249 210 T C 1.393 176.097 174.700 0.007 0.000 1.079 210 T CA 0.180 62.273 62.100 -0.012 0.000 1.013 210 T CB 0.290 69.154 68.868 -0.008 0.000 0.975 210 T HN 0.330 nan 8.240 nan 0.000 0.518 211 G N 1.079 109.890 108.800 0.018 0.000 2.289 211 G HA2 0.178 4.138 3.960 0.000 0.000 0.280 211 G HA3 0.178 4.138 3.960 0.000 0.000 0.280 211 G C 0.031 175.011 174.900 0.132 0.000 1.089 211 G CA -0.125 45.005 45.100 0.050 0.000 0.939 211 G HN 1.275 nan 8.290 nan 0.000 0.499 212 A N -1.055 121.824 122.820 0.098 0.000 2.498 212 A HA 0.891 5.211 4.320 0.000 0.000 0.298 212 A C -0.196 177.446 177.584 0.096 0.000 1.075 212 A CA -0.332 51.790 52.037 0.141 0.000 0.714 212 A CB 2.057 21.112 19.000 0.091 0.000 1.299 212 A HN 1.308 nan 8.150 nan 0.000 0.407 213 V N 1.262 121.253 119.914 0.127 0.000 2.465 213 V HA 0.478 4.598 4.120 0.000 0.000 0.279 213 V C 0.192 176.323 176.094 0.061 0.000 1.045 213 V CA -0.168 62.185 62.300 0.088 0.000 0.938 213 V CB 1.177 33.067 31.823 0.112 0.000 0.986 213 V HN 0.907 nan 8.190 nan 0.000 0.467 214 E N 4.947 125.174 120.200 0.045 0.000 2.325 214 E HA 0.516 4.866 4.350 0.000 0.000 0.248 214 E C -1.612 175.005 176.600 0.029 0.000 0.912 214 E CA -0.490 55.929 56.400 0.032 0.000 0.782 214 E CB 1.136 30.852 29.700 0.026 0.000 1.264 214 E HN 0.653 nan 8.360 nan 0.000 0.417 215 L N 3.620 124.858 121.223 0.025 0.000 2.322 215 L HA 0.494 4.834 4.340 0.000 0.000 0.281 215 L C -0.166 176.712 176.870 0.013 0.000 1.014 215 L CA -0.746 54.108 54.840 0.024 0.000 0.815 215 L CB 1.809 43.885 42.059 0.027 0.000 1.247 215 L HN 0.476 nan 8.230 nan 0.000 0.421 216 E N 1.497 121.703 120.200 0.010 0.000 2.166 216 E HA 0.318 4.668 4.350 0.000 0.000 0.275 216 E C -0.230 176.361 176.600 -0.016 0.000 0.941 216 E CA -0.564 55.835 56.400 -0.003 0.000 0.784 216 E CB 1.600 31.299 29.700 -0.001 0.000 1.115 216 E HN 0.588 nan 8.360 nan 0.000 0.399 217 S N 1.503 117.178 115.700 -0.042 0.000 3.631 217 S HA -0.116 4.354 4.470 0.000 0.000 0.366 217 S C -2.467 172.056 174.600 -0.128 0.000 0.993 217 S CA 0.067 58.213 58.200 -0.091 0.000 1.167 217 S CB -1.347 61.804 63.200 -0.081 0.000 0.909 217 S HN 0.409 nan 8.310 nan 0.000 0.478 218 P HA 0.558 nan 4.420 nan 0.000 0.286 218 P C 0.257 177.486 177.300 -0.118 0.000 1.261 218 P CA -0.662 62.420 63.100 -0.029 0.000 0.821 218 P CB 0.449 32.160 31.700 0.018 0.000 1.013 219 F N 1.092 121.044 119.950 0.004 0.000 2.399 219 F HA 0.370 4.897 4.527 0.000 0.000 0.313 219 F C 0.978 176.779 175.800 0.003 0.000 1.202 219 F CA 0.304 58.306 58.000 0.003 0.000 1.192 219 F CB 0.329 39.330 39.000 0.002 0.000 1.256 219 F HN 0.061 nan 8.300 nan 0.000 0.558 220 I N 2.618 123.311 120.570 0.206 0.000 2.563 220 I HA 0.156 4.326 4.170 0.000 0.000 0.281 220 I C -1.312 174.857 176.117 0.087 0.000 1.110 220 I CA -0.525 60.839 61.300 0.108 0.000 1.073 220 I CB 1.547 39.584 38.000 0.060 0.000 1.215 220 I HN 0.270 nan 8.210 nan 0.000 0.460 221 L N 7.416 128.680 121.223 0.068 0.000 2.410 221 L HA 0.392 4.732 4.340 0.000 0.000 0.273 221 L C -0.940 175.942 176.870 0.020 0.000 1.144 221 L CA 0.527 55.391 54.840 0.039 0.000 0.863 221 L CB 0.457 42.531 42.059 0.025 0.000 1.140 221 L HN 0.453 nan 8.230 nan 0.000 0.463 222 L N 6.229 127.459 121.223 0.012 0.000 2.343 222 L HA 0.804 5.144 4.340 0.000 0.000 0.278 222 L C -0.464 176.403 176.870 -0.006 0.000 0.996 222 L CA -0.228 54.609 54.840 -0.005 0.000 0.831 222 L CB 1.528 43.581 42.059 -0.009 0.000 1.232 222 L HN 0.787 nan 8.230 nan 0.000 0.413 223 A N 1.664 124.478 122.820 -0.010 0.000 2.455 223 A HA 0.515 4.835 4.320 0.000 0.000 0.300 223 A C -1.169 176.409 177.584 -0.009 0.000 1.040 223 A CA -0.529 51.504 52.037 -0.006 0.000 0.697 223 A CB 1.540 20.540 19.000 0.000 0.000 1.265 223 A HN 0.627 nan 8.150 nan 0.000 0.407 224 D N 1.625 122.020 120.400 -0.008 0.000 2.639 224 D HA 0.433 5.073 4.640 0.000 0.000 0.233 224 D C -0.078 176.223 176.300 0.001 0.000 1.161 224 D CA 0.231 54.226 54.000 -0.007 0.000 1.003 224 D CB -0.457 40.337 40.800 -0.011 0.000 1.034 224 D HN 0.611 nan 8.370 nan 0.000 0.514 225 K N -0.757 119.646 120.400 0.005 0.000 2.658 225 K HA 0.371 4.691 4.320 0.000 0.000 0.293 225 K C -1.191 175.418 176.600 0.016 0.000 1.026 225 K CA -1.171 55.123 56.287 0.011 0.000 0.871 225 K CB 0.847 33.353 32.500 0.009 0.000 1.524 225 K HN -0.208 nan 8.250 nan 0.000 0.400 226 K N 1.703 122.115 120.400 0.020 0.000 2.263 226 K HA 0.334 4.654 4.320 0.000 0.000 0.282 226 K C -0.697 175.917 176.600 0.023 0.000 1.089 226 K CA -0.396 55.906 56.287 0.025 0.000 0.907 226 K CB 0.431 32.947 32.500 0.027 0.000 1.148 226 K HN 0.387 nan 8.250 nan 0.000 0.470 227 I N 2.604 123.190 120.570 0.026 0.000 2.281 227 I HA 0.014 4.184 4.170 0.000 0.000 0.293 227 I C 0.788 176.923 176.117 0.030 0.000 1.085 227 I CA 0.113 61.428 61.300 0.025 0.000 1.257 227 I CB 1.028 39.042 38.000 0.024 0.000 1.430 227 I HN 0.566 nan 8.210 nan 0.000 0.489 228 S N 3.476 119.191 115.700 0.026 0.000 2.503 228 S HA 0.175 4.645 4.470 0.000 0.000 0.215 228 S C 0.600 175.214 174.600 0.023 0.000 1.003 228 S CA 0.042 58.258 58.200 0.027 0.000 0.910 228 S CB -0.017 63.197 63.200 0.023 0.000 0.790 228 S HN 0.585 nan 8.310 nan 0.000 0.514 229 N N 1.194 119.906 118.700 0.020 0.000 2.392 229 N HA 0.364 5.104 4.740 0.000 0.000 0.283 229 N C -0.340 175.180 175.510 0.017 0.000 1.003 229 N CA -0.225 52.835 53.050 0.016 0.000 0.892 229 N CB 1.726 40.220 38.487 0.012 0.000 1.193 229 N HN 0.083 nan 8.380 nan 0.000 0.487 230 I N 1.917 122.498 120.570 0.017 0.000 3.605 230 I HA -0.009 4.161 4.170 0.000 0.000 0.301 230 I C 2.078 178.201 176.117 0.009 0.000 1.267 230 I CA 0.342 61.652 61.300 0.017 0.000 1.236 230 I CB 0.012 38.024 38.000 0.020 0.000 1.010 230 I HN 0.399 nan 8.210 nan 0.000 0.491 231 R N 0.667 121.172 120.500 0.008 0.000 2.153 231 R HA -0.094 4.246 4.340 0.000 0.000 0.218 231 R C 1.683 177.984 176.300 0.002 0.000 1.072 231 R CA 1.249 57.352 56.100 0.004 0.000 0.990 231 R CB 0.066 30.369 30.300 0.004 0.000 0.889 231 R HN 0.447 nan 8.270 nan 0.000 0.452 232 E N -0.171 120.032 120.200 0.004 0.000 2.230 232 E HA -0.049 4.301 4.350 0.000 0.000 0.192 232 E C 1.349 177.949 176.600 -0.001 0.000 0.987 232 E CA 0.539 56.940 56.400 0.002 0.000 0.841 232 E CB 0.182 29.885 29.700 0.004 0.000 0.783 232 E HN 0.325 nan 8.360 nan 0.000 0.481 233 M N 0.567 120.168 119.600 0.002 0.000 2.561 233 M HA 0.094 4.574 4.480 0.000 0.000 0.238 233 M C 1.785 178.081 176.300 -0.007 0.000 1.131 233 M CA 0.543 55.843 55.300 -0.001 0.000 1.046 233 M CB -0.245 32.359 32.600 0.008 0.000 1.532 233 M HN 0.155 nan 8.290 nan 0.000 0.497 234 L N 1.255 122.474 121.223 -0.007 0.000 1.994 234 L HA -0.135 4.205 4.340 0.000 0.000 0.208 234 L C -0.134 176.724 176.870 -0.019 0.000 1.071 234 L CA 1.610 56.443 54.840 -0.011 0.000 0.745 234 L CB -2.115 39.940 42.059 -0.008 0.000 0.892 234 L HN 0.172 nan 8.230 nan 0.000 0.431 235 P HA -0.097 nan 4.420 nan 0.000 0.218 235 P C 1.816 179.091 177.300 -0.042 0.000 1.149 235 P CA 1.249 64.332 63.100 -0.028 0.000 0.817 235 P CB 0.048 31.735 31.700 -0.022 0.000 0.785 236 V N 0.188 120.076 119.914 -0.042 0.000 2.323 236 V HA -0.175 3.945 4.120 0.000 0.000 0.244 236 V C 2.778 178.827 176.094 -0.076 0.000 1.041 236 V CA 1.421 63.685 62.300 -0.061 0.000 1.025 236 V CB -1.301 30.497 31.823 -0.041 0.000 0.656 236 V HN -0.015 nan 8.190 nan 0.000 0.451 237 L N -0.298 120.896 121.223 -0.049 0.000 2.141 237 L HA -0.153 4.187 4.340 0.000 0.000 0.209 237 L C 2.519 179.357 176.870 -0.053 0.000 1.094 237 L CA 1.514 56.328 54.840 -0.044 0.000 0.763 237 L CB -0.468 41.581 42.059 -0.018 0.000 0.908 237 L HN 0.378 nan 8.230 nan 0.000 0.437 238 E N -0.231 119.938 120.200 -0.051 0.000 2.158 238 E HA -0.103 4.247 4.350 0.000 0.000 0.191 238 E C 2.265 178.822 176.600 -0.071 0.000 0.982 238 E CA 0.806 57.177 56.400 -0.049 0.000 0.823 238 E CB -0.030 29.648 29.700 -0.037 0.000 0.766 238 E HN 0.473 nan 8.360 nan 0.000 0.468 239 A N 0.651 123.413 122.820 -0.098 0.000 2.014 239 A HA -0.073 4.247 4.320 0.000 0.000 0.218 239 A C 2.283 179.732 177.584 -0.225 0.000 1.163 239 A CA 0.759 52.711 52.037 -0.142 0.000 0.652 239 A CB -0.072 18.839 19.000 -0.149 0.000 0.808 239 A HN 0.099 nan 8.150 nan 0.000 0.449 240 V N -0.586 119.195 119.914 -0.223 0.000 2.725 240 V HA -0.058 4.062 4.120 0.000 0.000 0.247 240 V C 2.913 178.939 176.094 -0.112 0.000 1.058 240 V CA 1.184 63.330 62.300 -0.257 0.000 1.080 240 V CB -0.877 30.833 31.823 -0.189 0.000 0.713 240 V HN 0.555 nan 8.190 nan 0.000 0.465 241 A N 0.125 122.902 122.820 -0.073 0.000 1.917 241 A HA -0.194 4.126 4.320 0.000 0.000 0.219 241 A C 1.461 179.028 177.584 -0.028 0.000 1.182 241 A CA 1.352 53.369 52.037 -0.034 0.000 0.633 241 A CB -0.346 18.637 19.000 -0.028 0.000 0.819 241 A HN 0.552 nan 8.150 nan 0.000 0.448 242 K N -2.276 118.095 120.400 -0.047 0.000 2.219 242 K HA 0.418 4.738 4.320 0.000 0.000 0.258 242 K C 1.018 177.610 176.600 -0.014 0.000 1.008 242 K CA 0.270 56.538 56.287 -0.031 0.000 0.928 242 K CB 0.343 32.818 32.500 -0.041 0.000 0.983 242 K HN 0.781 nan 8.250 nan 0.000 0.484 243 A N 1.166 123.998 122.820 0.020 0.000 4.159 243 A HA -0.207 4.113 4.320 0.000 0.000 0.263 243 A C 1.078 178.709 177.584 0.079 0.000 0.889 243 A CA 1.492 53.567 52.037 0.064 0.000 1.227 243 A CB -2.382 16.689 19.000 0.118 0.000 1.051 243 A HN 1.530 nan 8.150 nan 0.000 0.820 244 G N -1.012 107.825 108.800 0.062 0.000 2.351 244 G HA2 -0.141 3.819 3.960 0.000 0.000 0.297 244 G HA3 -0.141 3.819 3.960 0.000 0.000 0.297 244 G C -0.277 174.679 174.900 0.094 0.000 1.054 244 G CA 1.322 46.459 45.100 0.062 0.000 1.123 244 G HN 1.225 nan 8.290 nan 0.000 0.512 245 K N 0.025 120.511 120.400 0.145 0.000 2.426 245 K HA 0.548 4.868 4.320 0.000 0.000 0.251 245 K C -2.416 174.296 176.600 0.185 0.000 0.941 245 K CA -2.226 54.175 56.287 0.189 0.000 0.808 245 K CB 2.561 35.251 32.500 0.317 0.000 1.265 245 K HN 0.034 nan 8.250 nan 0.000 0.432 246 P HA 0.135 nan 4.420 nan 0.000 0.274 246 P C -1.276 176.123 177.300 0.164 0.000 1.264 246 P CA -0.531 62.638 63.100 0.115 0.000 0.795 246 P CB 0.439 32.183 31.700 0.073 0.000 1.064 247 L N -0.338 120.949 121.223 0.107 0.000 2.465 247 L HA 0.689 5.029 4.340 0.000 0.000 0.257 247 L C -2.042 174.855 176.870 0.045 0.000 0.988 247 L CA -0.873 54.033 54.840 0.111 0.000 0.827 247 L CB 1.972 44.077 42.059 0.076 0.000 1.397 247 L HN 0.147 nan 8.230 nan 0.000 0.410 248 L N 4.428 125.679 121.223 0.048 0.000 2.409 248 L HA 0.675 5.015 4.340 0.000 0.000 0.272 248 L C -1.543 175.334 176.870 0.011 0.000 0.980 248 L CA -0.322 54.525 54.840 0.011 0.000 0.826 248 L CB 1.796 43.876 42.059 0.035 0.000 1.268 248 L HN 0.432 nan 8.230 nan 0.000 0.407 249 I N 6.934 127.491 120.570 -0.023 0.000 2.307 249 I HA 0.322 4.492 4.170 0.000 0.000 0.289 249 I C -0.221 175.901 176.117 0.009 0.000 1.021 249 I CA -0.136 61.158 61.300 -0.009 0.000 1.224 249 I CB 0.989 38.975 38.000 -0.023 0.000 1.376 249 I HN 0.556 nan 8.210 nan 0.000 0.470 250 I N 5.960 126.538 120.570 0.013 0.000 2.442 250 I HA 0.473 4.643 4.170 0.000 0.000 0.279 250 I C 0.464 176.574 176.117 -0.013 0.000 1.081 250 I CA -0.130 61.172 61.300 0.004 0.000 1.197 250 I CB 0.866 38.850 38.000 -0.028 0.000 1.394 250 I HN 0.626 nan 8.210 nan 0.000 0.488 251 A N 3.791 126.614 122.820 0.004 0.000 2.414 251 A HA 0.455 4.775 4.320 0.000 0.000 0.278 251 A C 1.016 178.607 177.584 0.012 0.000 1.228 251 A CA -0.494 51.546 52.037 0.004 0.000 0.857 251 A CB 1.241 20.249 19.000 0.014 0.000 1.389 251 A HN 0.615 nan 8.150 nan 0.000 0.452 252 E N -0.836 119.373 120.200 0.015 0.000 2.110 252 E HA -0.133 4.217 4.350 0.000 0.000 0.193 252 E C -0.609 176.016 176.600 0.040 0.000 0.988 252 E CA 1.487 57.903 56.400 0.027 0.000 0.804 252 E CB 0.165 29.881 29.700 0.027 0.000 0.745 252 E HN 0.556 nan 8.360 nan 0.000 0.458 253 D N -1.696 118.728 120.400 0.041 0.000 2.738 253 D HA 0.127 4.767 4.640 0.000 0.000 0.229 253 D C -1.877 174.453 176.300 0.051 0.000 1.200 253 D CA -0.423 53.608 54.000 0.051 0.000 0.746 253 D CB 2.015 42.844 40.800 0.049 0.000 1.597 253 D HN -0.133 nan 8.370 nan 0.000 0.471 254 V N 3.041 122.994 119.914 0.065 0.000 2.350 254 V HA 0.491 4.611 4.120 0.000 0.000 0.285 254 V C -0.020 176.121 176.094 0.079 0.000 1.014 254 V CA -0.555 61.787 62.300 0.070 0.000 0.831 254 V CB 1.463 33.336 31.823 0.082 0.000 1.000 254 V HN 0.375 nan 8.190 nan 0.000 0.433 255 E N 2.507 122.745 120.200 0.062 0.000 2.244 255 E HA 0.671 5.021 4.350 0.000 0.000 0.266 255 E C 0.963 177.591 176.600 0.048 0.000 0.914 255 E CA -0.069 56.365 56.400 0.056 0.000 0.794 255 E CB 2.228 31.954 29.700 0.044 0.000 1.210 255 E HN 0.767 nan 8.360 nan 0.000 0.414 256 G N 2.269 111.094 108.800 0.043 0.000 2.704 256 G HA2 -0.475 3.485 3.960 0.000 0.000 0.344 256 G HA3 -0.475 3.485 3.960 0.000 0.000 0.344 256 G C 1.159 176.075 174.900 0.026 0.000 1.200 256 G CA 0.884 46.002 45.100 0.030 0.000 0.962 256 G HN 0.667 nan 8.290 nan 0.000 0.552 257 E N 1.323 121.536 120.200 0.022 0.000 2.085 257 E HA -0.072 4.278 4.350 0.000 0.000 0.194 257 E C 2.954 179.569 176.600 0.026 0.000 0.994 257 E CA 2.045 58.456 56.400 0.017 0.000 0.801 257 E CB -0.456 29.252 29.700 0.014 0.000 0.743 257 E HN 0.704 nan 8.360 nan 0.000 0.453 258 A N 0.692 123.534 122.820 0.037 0.000 1.930 258 A HA -0.084 4.236 4.320 0.000 0.000 0.215 258 A C 2.112 179.742 177.584 0.077 0.000 1.176 258 A CA 0.746 52.812 52.037 0.048 0.000 0.632 258 A CB -0.411 18.616 19.000 0.046 0.000 0.819 258 A HN 0.292 nan 8.150 nan 0.000 0.445 259 L N -0.207 121.068 121.223 0.087 0.000 2.056 259 L HA 0.028 4.368 4.340 0.000 0.000 0.207 259 L C 2.591 179.521 176.870 0.099 0.000 1.078 259 L CA 2.125 57.046 54.840 0.134 0.000 0.749 259 L CB -0.679 41.453 42.059 0.122 0.000 0.901 259 L HN 0.309 nan 8.230 nan 0.000 0.433 260 A N -1.626 121.218 122.820 0.039 0.000 1.897 260 A HA -0.135 4.185 4.320 0.000 0.000 0.215 260 A C 2.209 179.777 177.584 -0.027 0.000 1.181 260 A CA 2.008 54.035 52.037 -0.017 0.000 0.620 260 A CB -1.090 17.897 19.000 -0.022 0.000 0.821 260 A HN 0.502 nan 8.150 nan 0.000 0.443 261 T N 0.578 115.136 114.554 0.006 0.000 2.777 261 T HA -0.056 4.294 4.350 0.000 0.000 0.266 261 T C 1.832 176.547 174.700 0.025 0.000 1.040 261 T CA 1.367 63.470 62.100 0.005 0.000 1.141 261 T CB -0.382 68.495 68.868 0.014 0.000 0.868 261 T HN 0.332 nan 8.240 nan 0.000 0.444 262 L N 0.863 122.135 121.223 0.082 0.000 2.046 262 L HA -0.083 4.257 4.340 0.000 0.000 0.208 262 L C 2.672 179.642 176.870 0.165 0.000 1.077 262 L CA 0.868 55.810 54.840 0.171 0.000 0.747 262 L CB -0.708 41.513 42.059 0.270 0.000 0.896 262 L HN 0.133 nan 8.230 nan 0.000 0.432 263 V N -0.856 119.053 119.914 -0.008 0.000 2.568 263 V HA -0.245 3.875 4.120 0.000 0.000 0.253 263 V C 2.235 178.177 176.094 -0.254 0.000 1.072 263 V CA 1.388 63.470 62.300 -0.363 0.000 1.084 263 V CB -0.120 31.451 31.823 -0.420 0.000 0.676 263 V HN 0.219 nan 8.190 nan 0.000 0.469 264 V N -0.268 119.563 119.914 -0.139 0.000 2.426 264 V HA -0.093 4.027 4.120 0.000 0.000 0.242 264 V C 2.018 178.077 176.094 -0.058 0.000 1.036 264 V CA 1.734 63.962 62.300 -0.121 0.000 1.044 264 V CB -0.519 31.247 31.823 -0.095 0.000 0.688 264 V HN 0.562 nan 8.190 nan 0.000 0.462 265 N N 0.303 118.995 118.700 -0.013 0.000 2.354 265 N HA -0.126 4.614 4.740 0.000 0.000 0.179 265 N C 1.910 177.439 175.510 0.031 0.000 1.021 265 N CA 1.696 54.752 53.050 0.009 0.000 0.887 265 N CB 0.043 38.542 38.487 0.019 0.000 0.974 265 N HN 0.651 nan 8.380 nan 0.000 0.437 266 T N -0.826 113.766 114.554 0.064 0.000 2.857 266 T HA -0.043 4.307 4.350 0.000 0.000 0.266 266 T C 1.857 176.592 174.700 0.057 0.000 1.048 266 T CA 0.543 62.701 62.100 0.098 0.000 1.139 266 T CB -0.105 68.898 68.868 0.226 0.000 0.874 266 T HN 0.057 nan 8.240 nan 0.000 0.455 267 M N 0.249 119.856 119.600 0.011 0.000 2.394 267 M HA 0.182 4.662 4.480 0.000 0.000 0.264 267 M C 2.187 178.482 176.300 -0.008 0.000 1.073 267 M CA 0.925 56.220 55.300 -0.010 0.000 1.111 267 M CB 0.001 32.563 32.600 -0.063 0.000 1.401 267 M HN 0.139 nan 8.290 nan 0.000 0.448 268 R N -0.882 119.613 120.500 -0.008 0.000 2.297 268 R HA 0.145 4.485 4.340 0.000 0.000 0.197 268 R C 1.243 177.545 176.300 0.003 0.000 0.943 268 R CA 0.656 56.751 56.100 -0.007 0.000 1.038 268 R CB 0.248 30.541 30.300 -0.012 0.000 0.957 268 R HN 0.585 nan 8.270 nan 0.000 0.484 269 G N 1.249 110.057 108.800 0.013 0.000 2.213 269 G HA2 -0.256 3.704 3.960 0.000 0.000 0.236 269 G HA3 -0.256 3.704 3.960 0.000 0.000 0.236 269 G C 0.314 175.227 174.900 0.021 0.000 0.991 269 G CA -0.259 44.852 45.100 0.018 0.000 0.629 269 G HN 0.244 nan 8.290 nan 0.000 0.517 270 I N 2.320 122.901 120.570 0.018 0.000 2.593 270 I HA 0.329 4.499 4.170 0.000 0.000 0.304 270 I C 0.897 177.031 176.117 0.029 0.000 1.176 270 I CA -0.063 61.248 61.300 0.018 0.000 1.533 270 I CB -0.329 37.678 38.000 0.012 0.000 1.492 270 I HN 0.205 nan 8.210 nan 0.000 0.704 271 V N 4.174 124.106 119.914 0.030 0.000 3.625 271 V HA -0.229 3.891 4.120 0.000 0.000 0.501 271 V C 0.333 176.462 176.094 0.057 0.000 0.682 271 V CA 0.331 62.655 62.300 0.039 0.000 2.035 271 V CB -1.146 30.693 31.823 0.027 0.000 2.457 271 V HN 0.729 nan 8.190 nan 0.000 0.508 272 K N 4.110 124.548 120.400 0.063 0.000 2.378 272 K HA 0.555 4.875 4.320 0.000 0.000 0.288 272 K C -0.314 176.330 176.600 0.074 0.000 1.057 272 K CA 0.125 56.460 56.287 0.080 0.000 0.971 272 K CB 1.039 33.582 32.500 0.072 0.000 0.975 272 K HN 0.564 nan 8.250 nan 0.000 0.475 273 V N 1.957 121.925 119.914 0.089 0.000 2.735 273 V HA 0.779 4.899 4.120 0.000 0.000 0.310 273 V C -0.674 175.342 176.094 -0.130 0.000 1.061 273 V CA -1.144 61.168 62.300 0.019 0.000 0.913 273 V CB 1.980 33.825 31.823 0.037 0.000 1.005 273 V HN 0.771 nan 8.190 nan 0.000 0.428 274 A N 2.963 125.594 122.820 -0.315 0.000 2.386 274 A HA 0.975 5.295 4.320 0.000 0.000 0.311 274 A C -0.365 176.869 177.584 -0.584 0.000 1.068 274 A CA -0.375 51.201 52.037 -0.769 0.000 0.743 274 A CB 1.745 20.517 19.000 -0.381 0.000 1.258 274 A HN 1.450 nan 8.150 nan 0.000 0.429 275 A N 1.416 123.771 122.820 -0.774 0.000 2.303 275 A HA 0.727 5.047 4.320 0.000 0.000 0.320 275 A C -0.309 177.234 177.584 -0.068 0.000 1.192 275 A CA -0.283 51.600 52.037 -0.258 0.000 0.821 275 A CB 0.669 19.607 19.000 -0.104 0.000 1.188 275 A HN 2.113 nan 8.150 nan 0.000 0.492 276 V N 0.105 120.030 119.914 0.018 0.000 2.789 276 V HA 0.580 4.700 4.120 0.000 0.000 0.311 276 V C -0.239 175.925 176.094 0.116 0.000 1.073 276 V CA -1.216 61.145 62.300 0.103 0.000 0.921 276 V CB 1.368 33.292 31.823 0.168 0.000 1.009 276 V HN 0.858 nan 8.190 nan 0.000 0.426 277 K N 1.785 122.265 120.400 0.134 0.000 2.230 277 K HA 0.610 4.930 4.320 0.000 0.000 0.253 277 K C 0.364 177.017 176.600 0.088 0.000 1.008 277 K CA 0.315 56.666 56.287 0.107 0.000 0.910 277 K CB 0.931 33.493 32.500 0.104 0.000 0.994 277 K HN 1.105 nan 8.250 nan 0.000 0.495 278 A N 3.560 126.394 122.820 0.024 0.000 2.362 278 A HA 0.324 4.644 4.320 0.000 0.000 0.276 278 A C -2.295 175.277 177.584 -0.019 0.000 1.153 278 A CA -1.548 50.454 52.037 -0.059 0.000 0.813 278 A CB 0.029 19.001 19.000 -0.046 0.000 1.081 278 A HN 0.361 nan 8.150 nan 0.000 0.507 279 P HA 0.349 nan 4.420 nan 0.000 0.269 279 P C 1.042 178.375 177.300 0.054 0.000 1.209 279 P CA 1.617 64.733 63.100 0.026 0.000 0.776 279 P CB 0.588 32.252 31.700 -0.059 0.000 0.876 280 G N 1.720 110.600 108.800 0.135 0.000 2.575 280 G HA2 -0.073 3.887 3.960 0.000 0.000 0.267 280 G HA3 -0.073 3.887 3.960 0.000 0.000 0.267 280 G C -0.759 174.321 174.900 0.301 0.000 1.264 280 G CA 0.305 45.532 45.100 0.211 0.000 0.935 280 G HN 0.696 nan 8.290 nan 0.000 0.568 281 F N -2.568 117.396 119.950 0.023 0.000 2.654 281 F HA 0.703 5.230 4.527 0.000 0.000 0.308 281 F C 0.980 176.793 175.800 0.021 0.000 1.108 281 F CA 0.339 58.352 58.000 0.021 0.000 0.957 281 F CB 1.055 40.073 39.000 0.029 0.000 1.309 281 F HN 2.387 nan 8.300 nan 0.000 0.446 282 G N 1.966 110.800 108.800 0.056 0.000 2.675 282 G HA2 -0.351 3.609 3.960 0.000 0.000 0.312 282 G HA3 -0.351 3.609 3.960 0.000 0.000 0.312 282 G C 0.510 175.361 174.900 -0.083 0.000 1.186 282 G CA 0.864 45.953 45.100 -0.019 0.000 0.965 282 G HN 0.788 nan 8.290 nan 0.000 0.548 283 D N 0.875 121.190 120.400 -0.141 0.000 2.110 283 D HA 0.017 4.657 4.640 0.000 0.000 0.202 283 D C 2.541 178.771 176.300 -0.118 0.000 0.975 283 D CA 1.536 55.472 54.000 -0.106 0.000 0.839 283 D CB -0.316 40.427 40.800 -0.094 0.000 0.996 283 D HN 0.647 nan 8.370 nan 0.000 0.464 284 R N 1.146 121.542 120.500 -0.173 0.000 2.237 284 R HA 0.022 4.362 4.340 0.000 0.000 0.219 284 R C 2.070 178.296 176.300 -0.123 0.000 1.080 284 R CA 0.761 56.772 56.100 -0.148 0.000 0.995 284 R CB -0.177 30.018 30.300 -0.175 0.000 0.875 284 R HN 0.009 nan 8.270 nan 0.000 0.462 285 R N 1.508 121.934 120.500 -0.124 0.000 2.083 285 R HA -0.129 4.211 4.340 0.000 0.000 0.237 285 R C 1.382 177.638 176.300 -0.072 0.000 1.137 285 R CA 2.048 58.103 56.100 -0.074 0.000 0.951 285 R CB -0.080 30.204 30.300 -0.027 0.000 0.851 285 R HN 0.325 nan 8.270 nan 0.000 0.434 286 K N -0.187 120.175 120.400 -0.064 0.000 2.155 286 K HA -0.006 4.314 4.320 0.000 0.000 0.203 286 K C 2.057 178.622 176.600 -0.058 0.000 1.052 286 K CA 1.036 57.291 56.287 -0.053 0.000 0.948 286 K CB -0.019 32.457 32.500 -0.040 0.000 0.728 286 K HN 0.217 nan 8.250 nan 0.000 0.448 287 A N 1.273 124.055 122.820 -0.064 0.000 1.969 287 A HA -0.072 4.248 4.320 0.000 0.000 0.218 287 A C 2.041 179.584 177.584 -0.068 0.000 1.169 287 A CA 1.183 53.183 52.037 -0.062 0.000 0.635 287 A CB -0.344 18.618 19.000 -0.064 0.000 0.810 287 A HN 0.168 nan 8.150 nan 0.000 0.445 288 M N -0.878 118.673 119.600 -0.082 0.000 2.506 288 M HA 0.099 4.579 4.480 0.000 0.000 0.260 288 M C 1.767 177.994 176.300 -0.122 0.000 1.104 288 M CA 0.625 55.866 55.300 -0.099 0.000 1.112 288 M CB -0.213 32.320 32.600 -0.111 0.000 1.401 288 M HN 0.351 nan 8.290 nan 0.000 0.473 289 L N -0.167 120.990 121.223 -0.109 0.000 2.141 289 L HA -0.194 4.146 4.340 0.000 0.000 0.209 289 L C 2.513 179.337 176.870 -0.077 0.000 1.094 289 L CA 1.012 55.789 54.840 -0.106 0.000 0.763 289 L CB -0.316 41.694 42.059 -0.081 0.000 0.908 289 L HN 0.270 nan 8.230 nan 0.000 0.437 290 Q N -0.045 119.717 119.800 -0.062 0.000 2.311 290 Q HA -0.162 4.178 4.340 0.000 0.000 0.203 290 Q C 1.432 177.405 176.000 -0.045 0.000 0.954 290 Q CA 1.231 57.007 55.803 -0.046 0.000 0.885 290 Q CB 0.020 28.735 28.738 -0.038 0.000 0.963 290 Q HN 0.320 nan 8.270 nan 0.000 0.471 291 D N -0.831 119.535 120.400 -0.056 0.000 2.264 291 D HA -0.046 4.594 4.640 0.000 0.000 0.208 291 D C 0.987 177.260 176.300 -0.045 0.000 0.966 291 D CA 0.882 54.853 54.000 -0.048 0.000 0.864 291 D CB 0.212 40.979 40.800 -0.055 0.000 0.933 291 D HN 0.391 nan 8.370 nan 0.000 0.499 292 I N -0.604 119.929 120.570 -0.061 0.000 3.708 292 I HA 0.124 4.294 4.170 0.000 0.000 0.302 292 I C 2.095 178.193 176.117 -0.031 0.000 1.255 292 I CA 0.137 61.406 61.300 -0.051 0.000 1.362 292 I CB 0.240 38.180 38.000 -0.099 0.000 1.100 292 I HN -0.118 nan 8.210 nan 0.000 0.434 293 A N 0.665 123.466 122.820 -0.033 0.000 1.970 293 A HA -0.071 4.249 4.320 0.000 0.000 0.216 293 A C 2.234 179.810 177.584 -0.013 0.000 1.170 293 A CA 1.763 53.789 52.037 -0.019 0.000 0.645 293 A CB -0.748 18.241 19.000 -0.020 0.000 0.816 293 A HN 0.338 nan 8.150 nan 0.000 0.447 294 T N -0.003 114.541 114.554 -0.017 0.000 3.067 294 T HA 0.076 4.426 4.350 0.000 0.000 0.261 294 T C 1.613 176.306 174.700 -0.011 0.000 1.110 294 T CA 0.620 62.713 62.100 -0.013 0.000 1.113 294 T CB 0.022 68.881 68.868 -0.015 0.000 0.917 294 T HN 0.274 nan 8.240 nan 0.000 0.499 295 L N 2.297 123.514 121.223 -0.010 0.000 2.307 295 L HA 0.075 4.415 4.340 0.000 0.000 0.211 295 L C 2.162 179.029 176.870 -0.005 0.000 1.099 295 L CA 1.697 56.533 54.840 -0.006 0.000 0.816 295 L CB -0.910 41.148 42.059 -0.000 0.000 0.952 295 L HN 0.389 nan 8.230 nan 0.000 0.455 296 T N -4.527 110.024 114.554 -0.006 0.000 3.015 296 T HA 0.237 4.587 4.350 0.000 0.000 0.250 296 T C 1.339 176.033 174.700 -0.010 0.000 1.057 296 T CA 0.561 62.656 62.100 -0.008 0.000 1.066 296 T CB 0.286 69.153 68.868 -0.002 0.000 0.959 296 T HN 0.442 nan 8.240 nan 0.000 0.488 297 G N 0.693 109.490 108.800 -0.005 0.000 2.142 297 G HA2 0.048 4.008 3.960 0.000 0.000 0.225 297 G HA3 0.048 4.008 3.960 0.000 0.000 0.225 297 G C 0.375 175.282 174.900 0.011 0.000 1.015 297 G CA -0.125 44.974 45.100 -0.000 0.000 0.716 297 G HN 0.987 nan 8.290 nan 0.000 0.508 298 G N -1.493 107.315 108.800 0.012 0.000 2.702 298 G HA2 0.793 4.753 3.960 0.000 0.000 0.254 298 G HA3 0.793 4.753 3.960 0.000 0.000 0.254 298 G C -0.388 174.520 174.900 0.013 0.000 1.380 298 G CA 0.295 45.409 45.100 0.023 0.000 1.042 298 G HN 0.777 nan 8.290 nan 0.000 0.557 299 T N -0.384 114.178 114.554 0.014 0.000 2.952 299 T HA 0.417 4.767 4.350 0.000 0.000 0.305 299 T C -0.394 174.306 174.700 0.000 0.000 1.064 299 T CA -0.331 61.772 62.100 0.005 0.000 1.008 299 T CB 1.870 70.742 68.868 0.007 0.000 1.078 299 T HN 0.364 nan 8.240 nan 0.000 0.459 300 V N 3.949 123.858 119.914 -0.007 0.000 2.572 300 V HA 0.283 4.403 4.120 0.000 0.000 0.291 300 V C 0.241 176.331 176.094 -0.007 0.000 1.039 300 V CA -0.153 62.140 62.300 -0.011 0.000 1.055 300 V CB 0.316 32.127 31.823 -0.020 0.000 0.969 300 V HN 0.755 nan 8.190 nan 0.000 0.482 301 I N 5.112 125.678 120.570 -0.006 0.000 2.479 301 I HA 0.250 4.420 4.170 0.000 0.000 0.279 301 I C 0.581 176.695 176.117 -0.004 0.000 1.102 301 I CA 0.025 61.323 61.300 -0.003 0.000 1.196 301 I CB 0.517 38.517 38.000 -0.001 0.000 1.427 301 I HN 0.708 nan 8.210 nan 0.000 0.503 302 S N 2.551 118.248 115.700 -0.005 0.000 2.693 302 S HA 0.408 4.878 4.470 0.000 0.000 0.276 302 S C 0.622 175.221 174.600 -0.002 0.000 1.192 302 S CA -0.770 57.427 58.200 -0.004 0.000 0.994 302 S CB 1.806 65.002 63.200 -0.007 0.000 1.012 302 S HN 0.538 nan 8.310 nan 0.000 0.550 303 E N 0.058 120.258 120.200 -0.000 0.000 2.452 303 E HA 0.023 4.373 4.350 0.000 0.000 0.197 303 E C 1.217 177.817 176.600 0.000 0.000 1.022 303 E CA 0.139 56.539 56.400 0.001 0.000 0.890 303 E CB 0.020 29.722 29.700 0.003 0.000 0.918 303 E HN 0.729 nan 8.360 nan 0.000 0.496 304 E N 0.766 120.965 120.200 -0.001 0.000 2.268 304 E HA -0.077 4.273 4.350 0.000 0.000 0.195 304 E C 1.616 178.215 176.600 -0.002 0.000 0.995 304 E CA 0.728 57.128 56.400 -0.001 0.000 0.836 304 E CB 0.129 29.828 29.700 -0.002 0.000 0.763 304 E HN 0.310 nan 8.360 nan 0.000 0.491 305 I N -0.923 119.645 120.570 -0.003 0.000 3.860 305 I HA 0.160 4.330 4.170 0.000 0.000 0.319 305 I C 1.287 177.403 176.117 -0.002 0.000 1.279 305 I CA 0.334 61.633 61.300 -0.003 0.000 1.220 305 I CB 0.585 38.582 38.000 -0.004 0.000 1.027 305 I HN 0.175 nan 8.210 nan 0.000 0.428 306 G N 1.406 110.206 108.800 -0.001 0.000 2.159 306 G HA2 -0.236 3.724 3.960 0.000 0.000 0.227 306 G HA3 -0.236 3.724 3.960 0.000 0.000 0.227 306 G C 0.242 175.142 174.900 -0.001 0.000 0.986 306 G CA -0.425 44.675 45.100 -0.001 0.000 0.651 306 G HN 0.216 nan 8.290 nan 0.000 0.523 307 M N 0.865 120.465 119.600 -0.001 0.000 2.216 307 M HA 0.458 4.938 4.480 0.000 0.000 0.356 307 M C 0.326 176.626 176.300 -0.001 0.000 1.205 307 M CA 0.244 55.544 55.300 -0.001 0.000 1.122 307 M CB 0.886 33.485 32.600 -0.002 0.000 1.571 307 M HN 0.235 nan 8.290 nan 0.000 0.464 308 E N 2.147 122.346 120.200 -0.001 0.000 2.207 308 E HA 0.275 4.625 4.350 0.000 0.000 0.270 308 E C 0.094 176.693 176.600 -0.002 0.000 0.927 308 E CA -0.512 55.887 56.400 -0.001 0.000 0.799 308 E CB 1.894 31.593 29.700 -0.001 0.000 1.172 308 E HN 0.649 nan 8.360 nan 0.000 0.404 309 L N 1.611 122.833 121.223 -0.002 0.000 2.465 309 L HA -0.084 4.256 4.340 0.000 0.000 0.224 309 L C 1.565 178.431 176.870 -0.007 0.000 1.145 309 L CA 0.865 55.703 54.840 -0.003 0.000 0.834 309 L CB -0.177 41.882 42.059 -0.001 0.000 0.944 309 L HN 0.541 nan 8.230 nan 0.000 0.451 310 E N 0.101 120.298 120.200 -0.006 0.000 2.158 310 E HA -0.093 4.257 4.350 0.000 0.000 0.191 310 E C 1.556 178.151 176.600 -0.009 0.000 0.982 310 E CA 0.697 57.092 56.400 -0.007 0.000 0.823 310 E CB 0.170 29.867 29.700 -0.005 0.000 0.766 310 E HN 0.192 nan 8.360 nan 0.000 0.468 311 K N 0.343 120.739 120.400 -0.007 0.000 2.417 311 K HA 0.276 4.596 4.320 0.000 0.000 0.196 311 K C 0.012 176.608 176.600 -0.007 0.000 1.023 311 K CA -0.020 56.263 56.287 -0.007 0.000 1.122 311 K CB 0.809 33.306 32.500 -0.004 0.000 0.850 311 K HN 0.010 nan 8.250 nan 0.000 0.521 312 A N 1.848 124.662 122.820 -0.010 0.000 2.388 312 A HA 0.316 4.636 4.320 0.000 0.000 0.257 312 A C 0.659 178.233 177.584 -0.017 0.000 1.095 312 A CA -0.202 51.829 52.037 -0.010 0.000 0.791 312 A CB 0.265 19.259 19.000 -0.010 0.000 1.029 312 A HN 0.269 nan 8.150 nan 0.000 0.489 313 T N -0.260 114.286 114.554 -0.013 0.000 2.844 313 T HA 0.529 4.879 4.350 0.000 0.000 0.274 313 T C 0.972 175.658 174.700 -0.024 0.000 0.991 313 T CA -0.644 61.443 62.100 -0.021 0.000 0.983 313 T CB 0.455 69.317 68.868 -0.009 0.000 1.310 313 T HN 0.287 nan 8.240 nan 0.000 0.596 314 L N -0.061 121.145 121.223 -0.029 0.000 2.313 314 L HA 0.144 4.484 4.340 0.000 0.000 0.214 314 L C 2.830 179.753 176.870 0.088 0.000 1.119 314 L CA 1.046 55.873 54.840 -0.023 0.000 0.809 314 L CB -0.292 41.738 42.059 -0.048 0.000 0.933 314 L HN 0.813 nan 8.230 nan 0.000 0.449 315 E N -0.061 120.176 120.200 0.062 0.000 2.158 315 E HA -0.182 4.168 4.350 0.000 0.000 0.191 315 E C 1.334 177.971 176.600 0.062 0.000 0.982 315 E CA 0.698 57.140 56.400 0.070 0.000 0.823 315 E CB 0.284 30.009 29.700 0.042 0.000 0.766 315 E HN 0.398 nan 8.360 nan 0.000 0.468 316 D N 0.276 120.703 120.400 0.044 0.000 2.263 316 D HA -0.110 4.530 4.640 0.000 0.000 0.208 316 D C 0.015 176.346 176.300 0.052 0.000 0.971 316 D CA 0.621 54.642 54.000 0.035 0.000 0.867 316 D CB 0.018 40.830 40.800 0.019 0.000 0.929 316 D HN 0.114 nan 8.370 nan 0.000 0.492 317 L N 0.788 122.066 121.223 0.092 0.000 2.290 317 L HA 0.341 4.681 4.340 0.000 0.000 0.284 317 L C 1.369 178.320 176.870 0.135 0.000 1.078 317 L CA -0.262 54.661 54.840 0.139 0.000 0.815 317 L CB 1.142 43.342 42.059 0.235 0.000 1.162 317 L HN -0.161 nan 8.230 nan 0.000 0.435 318 G N 2.311 111.160 108.800 0.081 0.000 2.653 318 G HA2 0.415 4.375 3.960 0.000 0.000 0.265 318 G HA3 0.415 4.375 3.960 0.000 0.000 0.265 318 G C -0.689 174.215 174.900 0.007 0.000 1.237 318 G CA -0.170 44.952 45.100 0.036 0.000 0.946 318 G HN 0.576 nan 8.290 nan 0.000 0.522 319 Q N -2.055 117.716 119.800 -0.049 0.000 2.565 319 Q HA 0.615 4.955 4.340 0.000 0.000 0.294 319 Q C -1.171 174.776 176.000 -0.087 0.000 1.005 319 Q CA -0.777 54.949 55.803 -0.128 0.000 0.771 319 Q CB 2.311 30.899 28.738 -0.249 0.000 1.486 319 Q HN 1.034 nan 8.270 nan 0.000 0.422 320 A N 0.771 123.529 122.820 -0.102 0.000 2.610 320 A HA 0.381 4.701 4.320 0.000 0.000 0.291 320 A C -0.710 176.832 177.584 -0.070 0.000 1.086 320 A CA -0.566 51.434 52.037 -0.063 0.000 0.677 320 A CB 1.428 20.411 19.000 -0.027 0.000 1.278 320 A HN 0.753 nan 8.150 nan 0.000 0.414 321 K N -0.511 119.860 120.400 -0.047 0.000 2.148 321 K HA -0.009 4.311 4.320 0.000 0.000 0.204 321 K C 0.707 177.289 176.600 -0.030 0.000 1.050 321 K CA 1.378 57.641 56.287 -0.040 0.000 0.942 321 K CB 0.114 32.597 32.500 -0.028 0.000 0.724 321 K HN 0.533 nan 8.250 nan 0.000 0.446 322 R N -0.391 120.097 120.500 -0.020 0.000 2.664 322 R HA 0.153 4.493 4.340 0.000 0.000 0.260 322 R C -2.013 174.286 176.300 -0.001 0.000 1.062 322 R CA -0.517 55.577 56.100 -0.009 0.000 0.902 322 R CB 1.711 32.008 30.300 -0.005 0.000 1.258 322 R HN -0.066 nan 8.270 nan 0.000 0.465 323 V N 0.169 120.087 119.914 0.005 0.000 2.789 323 V HA 0.785 4.905 4.120 0.000 0.000 0.311 323 V C -0.919 175.180 176.094 0.008 0.000 1.073 323 V CA -0.800 61.506 62.300 0.010 0.000 0.921 323 V CB 1.985 33.821 31.823 0.022 0.000 1.009 323 V HN 0.397 nan 8.190 nan 0.000 0.426 324 V N 5.228 125.140 119.914 -0.004 0.000 2.448 324 V HA 0.594 4.714 4.120 0.000 0.000 0.295 324 V C -0.349 175.734 176.094 -0.020 0.000 1.025 324 V CA -0.300 61.999 62.300 -0.001 0.000 0.859 324 V CB 1.524 33.346 31.823 -0.002 0.000 0.988 324 V HN 0.834 nan 8.190 nan 0.000 0.431 325 I N 4.957 125.540 120.570 0.022 0.000 2.439 325 I HA 0.446 4.616 4.170 0.000 0.000 0.283 325 I C 0.003 176.174 176.117 0.090 0.000 1.023 325 I CA -0.387 60.928 61.300 0.025 0.000 1.100 325 I CB 1.497 39.544 38.000 0.078 0.000 1.238 325 I HN 0.542 nan 8.210 nan 0.000 0.445 326 N N 4.611 123.298 118.700 -0.021 0.000 2.443 326 N HA 0.210 4.950 4.740 0.000 0.000 0.294 326 N C 1.028 176.349 175.510 -0.316 0.000 1.289 326 N CA -0.479 52.547 53.050 -0.039 0.000 0.966 326 N CB 0.625 39.079 38.487 -0.054 0.000 1.122 326 N HN 0.482 nan 8.380 nan 0.000 0.569 327 K N -0.053 120.147 120.400 -0.333 0.000 2.288 327 K HA -0.115 4.205 4.320 0.000 0.000 0.201 327 K C -0.514 175.825 176.600 -0.435 0.000 1.048 327 K CA 1.481 57.420 56.287 -0.580 0.000 0.956 327 K CB 0.071 32.430 32.500 -0.234 0.000 0.746 327 K HN 0.594 nan 8.250 nan 0.000 0.461 328 D N -1.930 118.313 120.400 -0.262 0.000 2.704 328 D HA 0.071 4.711 4.640 0.000 0.000 0.291 328 D C -0.903 175.310 176.300 -0.146 0.000 1.610 328 D CA -0.400 53.498 54.000 -0.170 0.000 0.807 328 D CB 0.727 41.466 40.800 -0.101 0.000 1.233 328 D HN -0.192 nan 8.370 nan 0.000 0.445 329 T N 0.283 114.722 114.554 -0.191 0.000 3.335 329 T HA 0.397 4.747 4.350 0.000 0.000 0.321 329 T C -0.987 173.520 174.700 -0.322 0.000 0.960 329 T CA -0.403 61.558 62.100 -0.230 0.000 1.034 329 T CB 1.650 70.432 68.868 -0.144 0.000 1.040 329 T HN -0.075 nan 8.240 nan 0.000 0.454 330 T N 2.816 116.995 114.554 -0.624 0.000 2.767 330 T HA 0.514 4.864 4.350 0.000 0.000 0.288 330 T C 0.183 174.523 174.700 -0.600 0.000 0.963 330 T CA -0.357 61.344 62.100 -0.665 0.000 1.019 330 T CB 1.255 69.666 68.868 -0.761 0.000 0.923 330 T HN 0.499 nan 8.240 nan 0.000 0.468 331 T N 4.135 118.536 114.554 -0.254 0.000 2.791 331 T HA 0.593 4.943 4.350 0.000 0.000 0.288 331 T C -0.416 174.263 174.700 -0.035 0.000 0.999 331 T CA -0.706 61.319 62.100 -0.126 0.000 0.952 331 T CB -0.133 68.685 68.868 -0.084 0.000 0.938 331 T HN 0.452 nan 8.240 nan 0.000 0.444 332 I N 6.645 127.230 120.570 0.026 0.000 2.312 332 I HA 0.455 4.625 4.170 0.000 0.000 0.290 332 I C -0.206 175.929 176.117 0.030 0.000 1.008 332 I CA -0.685 60.647 61.300 0.054 0.000 1.226 332 I CB 1.355 39.421 38.000 0.110 0.000 1.371 332 I HN 0.530 nan 8.210 nan 0.000 0.468 333 I N 5.589 126.167 120.570 0.014 0.000 2.362 333 I HA 0.266 4.436 4.170 0.000 0.000 0.289 333 I C -0.324 175.792 176.117 -0.002 0.000 0.994 333 I CA -0.492 60.810 61.300 0.004 0.000 1.158 333 I CB 1.277 39.277 38.000 -0.001 0.000 1.315 333 I HN 0.586 nan 8.210 nan 0.000 0.451 334 D N 5.012 125.410 120.400 -0.003 0.000 2.956 334 D HA -0.123 4.517 4.640 0.000 0.000 0.240 334 D C 0.310 176.601 176.300 -0.015 0.000 1.141 334 D CA 0.917 54.911 54.000 -0.010 0.000 0.820 334 D CB -0.326 40.466 40.800 -0.013 0.000 0.988 334 D HN 0.839 nan 8.370 nan 0.000 0.417 335 G N 0.250 109.044 108.800 -0.010 0.000 2.441 335 G HA2 0.320 4.280 3.960 0.000 0.000 0.243 335 G HA3 0.320 4.280 3.960 0.000 0.000 0.243 335 G C 1.475 176.362 174.900 -0.022 0.000 1.281 335 G CA -0.241 44.850 45.100 -0.016 0.000 0.854 335 G HN 0.330 nan 8.290 nan 0.000 0.560 336 V N 2.586 122.480 119.914 -0.033 0.000 2.913 336 V HA -0.021 4.099 4.120 0.000 0.000 0.260 336 V C 2.200 178.281 176.094 -0.022 0.000 1.098 336 V CA 1.216 63.495 62.300 -0.034 0.000 1.121 336 V CB -1.148 30.645 31.823 -0.051 0.000 0.714 336 V HN 0.823 nan 8.190 nan 0.000 0.487 337 G N 0.806 109.596 108.800 -0.017 0.000 2.414 337 G HA2 0.108 4.068 3.960 0.000 0.000 0.236 337 G HA3 0.108 4.068 3.960 0.000 0.000 0.236 337 G C -0.066 174.828 174.900 -0.010 0.000 1.293 337 G CA -0.343 44.750 45.100 -0.011 0.000 0.869 337 G HN 0.308 nan 8.290 nan 0.000 0.556 338 E N 1.568 121.763 120.200 -0.008 0.000 2.376 338 E HA 0.001 4.351 4.350 0.000 0.000 0.266 338 E C 1.266 177.862 176.600 -0.007 0.000 1.009 338 E CA 0.051 56.446 56.400 -0.008 0.000 0.902 338 E CB 1.123 30.820 29.700 -0.006 0.000 0.972 338 E HN 0.699 nan 8.360 nan 0.000 0.439 339 E N 1.805 122.000 120.200 -0.007 0.000 2.209 339 E HA -0.214 4.136 4.350 0.000 0.000 0.196 339 E C 1.631 178.227 176.600 -0.007 0.000 0.993 339 E CA 1.184 57.580 56.400 -0.007 0.000 0.819 339 E CB 0.055 29.751 29.700 -0.006 0.000 0.745 339 E HN 0.564 nan 8.360 nan 0.000 0.477 340 A N 1.580 124.396 122.820 -0.006 0.000 1.873 340 A HA -0.044 4.276 4.320 0.000 0.000 0.215 340 A C 2.437 180.017 177.584 -0.007 0.000 1.186 340 A CA 1.454 53.487 52.037 -0.006 0.000 0.616 340 A CB -0.657 18.339 19.000 -0.006 0.000 0.823 340 A HN 0.290 nan 8.150 nan 0.000 0.442 341 A N -0.082 122.734 122.820 -0.007 0.000 1.940 341 A HA -0.105 4.215 4.320 0.000 0.000 0.219 341 A C 2.124 179.703 177.584 -0.009 0.000 1.176 341 A CA 1.632 53.664 52.037 -0.008 0.000 0.631 341 A CB -0.605 18.391 19.000 -0.007 0.000 0.814 341 A HN 0.522 nan 8.150 nan 0.000 0.446 342 I N -1.535 119.030 120.570 -0.009 0.000 2.162 342 I HA -0.211 3.959 4.170 0.000 0.000 0.238 342 I C 2.655 178.767 176.117 -0.010 0.000 1.076 342 I CA 1.731 63.025 61.300 -0.009 0.000 1.353 342 I CB -0.304 37.692 38.000 -0.008 0.000 1.063 342 I HN 0.349 nan 8.210 nan 0.000 0.408 343 Q N 0.951 120.746 119.800 -0.009 0.000 2.472 343 Q HA -0.000 4.340 4.340 0.000 0.000 0.208 343 Q C 1.851 177.845 176.000 -0.010 0.000 0.958 343 Q CA 0.920 56.718 55.803 -0.009 0.000 0.932 343 Q CB 0.038 28.771 28.738 -0.008 0.000 1.007 343 Q HN 0.481 nan 8.270 nan 0.000 0.508 344 G N -0.179 108.616 108.800 -0.010 0.000 2.448 344 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 344 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 344 G C 1.513 176.405 174.900 -0.012 0.000 1.135 344 G CA 0.538 45.632 45.100 -0.010 0.000 0.784 344 G HN 0.228 nan 8.290 nan 0.000 0.543 345 R N -0.109 120.383 120.500 -0.013 0.000 2.112 345 R HA 0.173 4.513 4.340 0.000 0.000 0.216 345 R C 2.462 178.752 176.300 -0.017 0.000 1.080 345 R CA 0.712 56.802 56.100 -0.016 0.000 0.996 345 R CB -0.572 29.717 30.300 -0.018 0.000 0.902 345 R HN 0.124 nan 8.270 nan 0.000 0.449 346 V N 1.035 120.940 119.914 -0.015 0.000 2.332 346 V HA -0.213 3.907 4.120 0.000 0.000 0.248 346 V C 2.279 178.363 176.094 -0.016 0.000 1.055 346 V CA 2.005 64.296 62.300 -0.016 0.000 1.038 346 V CB -0.802 31.013 31.823 -0.013 0.000 0.651 346 V HN 0.520 nan 8.190 nan 0.000 0.450 347 A N -1.113 121.699 122.820 -0.014 0.000 1.969 347 A HA -0.243 4.077 4.320 0.000 0.000 0.218 347 A C 2.179 179.754 177.584 -0.015 0.000 1.169 347 A CA 1.617 53.647 52.037 -0.013 0.000 0.635 347 A CB -0.398 18.596 19.000 -0.011 0.000 0.810 347 A HN 0.618 nan 8.150 nan 0.000 0.445 348 Q N -0.518 119.273 119.800 -0.016 0.000 2.119 348 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 348 Q C 1.988 177.976 176.000 -0.020 0.000 0.972 348 Q CA 1.551 57.344 55.803 -0.017 0.000 0.847 348 Q CB -0.280 28.447 28.738 -0.018 0.000 0.903 348 Q HN 0.783 nan 8.270 nan 0.000 0.433 349 I N -0.228 120.328 120.570 -0.023 0.000 2.333 349 I HA -0.191 3.979 4.170 0.000 0.000 0.246 349 I C 2.481 178.582 176.117 -0.026 0.000 1.106 349 I CA 0.707 61.990 61.300 -0.028 0.000 1.411 349 I CB -0.263 37.718 38.000 -0.031 0.000 1.082 349 I HN 0.080 nan 8.210 nan 0.000 0.420 350 R N 0.884 121.371 120.500 -0.022 0.000 2.127 350 R HA -0.218 4.122 4.340 0.000 0.000 0.238 350 R C 2.379 178.669 176.300 -0.017 0.000 1.134 350 R CA 1.446 57.534 56.100 -0.019 0.000 0.975 350 R CB -0.136 30.155 30.300 -0.016 0.000 0.865 350 R HN 0.401 nan 8.270 nan 0.000 0.447 351 Q N -0.071 119.719 119.800 -0.016 0.000 2.269 351 Q HA -0.123 4.217 4.340 0.000 0.000 0.201 351 Q C 1.379 177.370 176.000 -0.016 0.000 0.946 351 Q CA 0.988 56.782 55.803 -0.014 0.000 0.877 351 Q CB 0.327 29.057 28.738 -0.013 0.000 0.963 351 Q HN 0.492 nan 8.270 nan 0.000 0.472 352 Q N -0.068 119.721 119.800 -0.020 0.000 2.472 352 Q HA 0.017 4.357 4.340 0.000 0.000 0.208 352 Q C 1.738 177.724 176.000 -0.024 0.000 0.958 352 Q CA 0.366 56.156 55.803 -0.022 0.000 0.932 352 Q CB 0.254 28.975 28.738 -0.027 0.000 1.007 352 Q HN 0.446 nan 8.270 nan 0.000 0.508 353 I N 0.684 121.240 120.570 -0.023 0.000 2.617 353 I HA -0.186 3.984 4.170 0.000 0.000 0.256 353 I C 1.744 177.851 176.117 -0.016 0.000 1.167 353 I CA 0.682 61.968 61.300 -0.023 0.000 1.469 353 I CB 0.001 37.987 38.000 -0.023 0.000 1.098 353 I HN 0.160 nan 8.210 nan 0.000 0.436 354 E N 1.054 121.246 120.200 -0.014 0.000 2.112 354 E HA -0.137 4.213 4.350 0.000 0.000 0.190 354 E C 1.605 178.200 176.600 -0.008 0.000 0.979 354 E CA 0.895 57.289 56.400 -0.010 0.000 0.814 354 E CB -0.224 29.471 29.700 -0.009 0.000 0.762 354 E HN 0.566 nan 8.360 nan 0.000 0.460 355 E N 0.995 121.189 120.200 -0.010 0.000 2.502 355 E HA 0.145 4.495 4.350 0.000 0.000 0.194 355 E C 0.269 176.865 176.600 -0.006 0.000 1.062 355 E CA -0.000 56.395 56.400 -0.008 0.000 0.867 355 E CB 0.271 29.966 29.700 -0.009 0.000 0.888 355 E HN 0.056 nan 8.360 nan 0.000 0.510 356 A N 1.679 124.494 122.820 -0.008 0.000 2.444 356 A HA 0.081 4.401 4.320 0.000 0.000 0.273 356 A C 1.122 178.708 177.584 0.003 0.000 1.136 356 A CA -0.070 51.964 52.037 -0.006 0.000 0.799 356 A CB -0.112 18.879 19.000 -0.014 0.000 1.081 356 A HN 0.194 nan 8.150 nan 0.000 0.509 357 T N -0.448 114.112 114.554 0.010 0.000 3.163 357 T HA 0.371 4.721 4.350 0.000 0.000 0.252 357 T C 0.427 175.142 174.700 0.024 0.000 1.056 357 T CA 0.379 62.488 62.100 0.014 0.000 0.947 357 T CB -0.308 68.567 68.868 0.012 0.000 1.016 357 T HN 0.778 nan 8.240 nan 0.000 0.554 358 S N -0.520 115.200 115.700 0.032 0.000 2.536 358 S HA 0.345 4.815 4.470 0.000 0.000 0.271 358 S C -0.099 174.536 174.600 0.057 0.000 1.134 358 S CA -0.658 57.574 58.200 0.054 0.000 0.897 358 S CB 1.628 64.879 63.200 0.085 0.000 1.094 358 S HN 0.085 nan 8.310 nan 0.000 0.473 359 D N 1.877 122.318 120.400 0.069 0.000 2.117 359 D HA -0.096 4.544 4.640 0.000 0.000 0.198 359 D C 1.357 177.706 176.300 0.082 0.000 0.982 359 D CA 1.449 55.486 54.000 0.061 0.000 0.828 359 D CB -0.222 40.614 40.800 0.060 0.000 0.967 359 D HN 0.715 nan 8.370 nan 0.000 0.464 360 Y N 2.233 122.535 120.300 0.002 0.000 2.128 360 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 360 Y C 1.639 177.537 175.900 -0.004 0.000 1.154 360 Y CA 1.868 59.970 58.100 0.003 0.000 1.149 360 Y CB -0.261 38.203 38.460 0.007 0.000 0.976 360 Y HN -0.172 nan 8.280 nan 0.000 0.505 361 D N -0.368 120.024 120.400 -0.013 0.000 2.178 361 D HA -0.147 4.493 4.640 0.000 0.000 0.201 361 D C 2.243 178.458 176.300 -0.143 0.000 0.980 361 D CA 1.247 55.175 54.000 -0.120 0.000 0.842 361 D CB -0.252 40.551 40.800 0.005 0.000 0.948 361 D HN 0.306 nan 8.370 nan 0.000 0.472 362 R N 0.524 120.975 120.500 -0.081 0.000 2.088 362 R HA -0.145 4.195 4.340 0.000 0.000 0.232 362 R C 2.074 178.314 176.300 -0.099 0.000 1.136 362 R CA 1.554 57.613 56.100 -0.068 0.000 0.926 362 R CB -0.062 30.220 30.300 -0.031 0.000 0.837 362 R HN 0.221 nan 8.270 nan 0.000 0.429 363 E N 0.191 120.325 120.200 -0.111 0.000 2.086 363 E HA -0.240 4.110 4.350 0.000 0.000 0.200 363 E C 1.982 178.494 176.600 -0.147 0.000 1.012 363 E CA 1.353 57.688 56.400 -0.109 0.000 0.812 363 E CB -0.011 29.634 29.700 -0.092 0.000 0.743 363 E HN 0.162 nan 8.360 nan 0.000 0.453 364 K N 0.577 120.824 120.400 -0.255 0.000 2.152 364 K HA -0.125 4.195 4.320 0.000 0.000 0.206 364 K C 2.176 178.685 176.600 -0.151 0.000 1.048 364 K CA 0.954 57.094 56.287 -0.245 0.000 0.933 364 K CB -0.320 31.938 32.500 -0.402 0.000 0.721 364 K HN 0.249 nan 8.250 nan 0.000 0.447 365 L N 0.573 121.716 121.223 -0.133 0.000 2.240 365 L HA -0.111 4.229 4.340 0.000 0.000 0.211 365 L C 2.423 179.254 176.870 -0.065 0.000 1.106 365 L CA 0.878 55.665 54.840 -0.088 0.000 0.793 365 L CB -0.263 41.750 42.059 -0.076 0.000 0.927 365 L HN 0.185 nan 8.230 nan 0.000 0.446 366 Q N -0.220 119.541 119.800 -0.064 0.000 2.245 366 Q HA -0.149 4.191 4.340 0.000 0.000 0.201 366 Q C 1.989 177.966 176.000 -0.038 0.000 0.955 366 Q CA 0.903 56.680 55.803 -0.045 0.000 0.870 366 Q CB 0.132 28.846 28.738 -0.041 0.000 0.945 366 Q HN 0.514 nan 8.270 nan 0.000 0.461 367 E N 0.607 120.778 120.200 -0.048 0.000 2.051 367 E HA -0.194 4.156 4.350 0.000 0.000 0.192 367 E C 2.036 178.621 176.600 -0.025 0.000 0.991 367 E CA 0.832 57.212 56.400 -0.034 0.000 0.799 367 E CB -0.049 29.627 29.700 -0.040 0.000 0.748 367 E HN 0.273 nan 8.360 nan 0.000 0.449 368 R N 0.598 121.077 120.500 -0.036 0.000 2.070 368 R HA -0.140 4.200 4.340 0.000 0.000 0.233 368 R C 2.756 179.044 176.300 -0.020 0.000 1.137 368 R CA 1.806 57.889 56.100 -0.029 0.000 0.945 368 R CB -0.830 29.445 30.300 -0.042 0.000 0.845 368 R HN 0.211 nan 8.270 nan 0.000 0.430 369 V N -1.172 118.727 119.914 -0.024 0.000 2.407 369 V HA -0.119 4.001 4.120 0.000 0.000 0.248 369 V C 2.390 178.477 176.094 -0.013 0.000 1.055 369 V CA 1.759 64.048 62.300 -0.019 0.000 1.049 369 V CB -1.151 30.659 31.823 -0.022 0.000 0.662 369 V HN 0.273 nan 8.190 nan 0.000 0.455 370 A N 0.307 123.119 122.820 -0.013 0.000 2.024 370 A HA -0.183 4.137 4.320 0.000 0.000 0.220 370 A C 2.354 179.936 177.584 -0.002 0.000 1.164 370 A CA 2.153 54.185 52.037 -0.008 0.000 0.643 370 A CB -0.516 18.479 19.000 -0.009 0.000 0.806 370 A HN 0.640 nan 8.150 nan 0.000 0.451 371 K N -1.267 119.133 120.400 0.001 0.000 2.116 371 K HA 0.069 4.389 4.320 0.000 0.000 0.203 371 K C 1.684 178.291 176.600 0.011 0.000 1.052 371 K CA 0.889 57.183 56.287 0.012 0.000 0.952 371 K CB -0.187 32.328 32.500 0.025 0.000 0.729 371 K HN 0.325 nan 8.250 nan 0.000 0.446 372 L N 0.455 121.679 121.223 0.002 0.000 2.049 372 L HA -0.011 4.329 4.340 0.000 0.000 0.203 372 L C 2.299 179.168 176.870 -0.002 0.000 1.074 372 L CA 1.562 56.402 54.840 0.000 0.000 0.749 372 L CB -0.631 41.424 42.059 -0.007 0.000 0.907 372 L HN 0.075 nan 8.230 nan 0.000 0.439 373 A N -0.624 122.193 122.820 -0.005 0.000 1.968 373 A HA 0.010 4.330 4.320 0.000 0.000 0.217 373 A C 2.341 179.923 177.584 -0.004 0.000 1.169 373 A CA 1.312 53.346 52.037 -0.005 0.000 0.638 373 A CB -1.318 17.677 19.000 -0.007 0.000 0.812 373 A HN 0.424 nan 8.150 nan 0.000 0.446 374 G N -0.516 108.282 108.800 -0.003 0.000 2.545 374 G HA2 0.256 4.216 3.960 0.000 0.000 0.217 374 G HA3 0.256 4.216 3.960 0.000 0.000 0.217 374 G C 1.321 176.220 174.900 -0.002 0.000 1.218 374 G CA 1.265 46.364 45.100 -0.003 0.000 0.787 374 G HN 1.798 nan 8.290 nan 0.000 0.571 375 G N -2.087 106.714 108.800 0.002 0.000 2.568 375 G HA2 0.075 4.035 3.960 0.000 0.000 0.222 375 G HA3 0.075 4.035 3.960 0.000 0.000 0.222 375 G C -0.737 174.164 174.900 0.002 0.000 1.321 375 G CA -0.181 44.920 45.100 0.002 0.000 0.893 375 G HN 1.230 nan 8.290 nan 0.000 0.569 376 V N 0.598 120.511 119.914 -0.000 0.000 2.612 376 V HA 0.702 4.822 4.120 0.000 0.000 0.301 376 V C 0.689 176.780 176.094 -0.005 0.000 1.059 376 V CA 0.019 62.317 62.300 -0.003 0.000 0.886 376 V CB 1.267 33.090 31.823 -0.001 0.000 1.007 376 V HN 2.142 nan 8.190 nan 0.000 0.426 377 A N 4.787 127.602 122.820 -0.008 0.000 2.401 377 A HA 0.735 5.055 4.320 0.000 0.000 0.259 377 A C -0.487 177.093 177.584 -0.007 0.000 1.103 377 A CA -0.219 51.813 52.037 -0.008 0.000 0.789 377 A CB 0.762 19.756 19.000 -0.009 0.000 1.035 377 A HN 0.778 nan 8.150 nan 0.000 0.491 378 V N 4.450 124.361 119.914 -0.006 0.000 2.443 378 V HA 0.291 4.411 4.120 0.000 0.000 0.293 378 V C -0.409 175.683 176.094 -0.003 0.000 1.021 378 V CA -0.108 62.189 62.300 -0.004 0.000 0.848 378 V CB 1.378 33.199 31.823 -0.004 0.000 0.998 378 V HN 0.739 nan 8.190 nan 0.000 0.424 379 I N 5.264 125.833 120.570 -0.002 0.000 2.307 379 I HA 0.363 4.533 4.170 0.000 0.000 0.287 379 I C 0.231 176.349 176.117 0.000 0.000 1.054 379 I CA -0.412 60.887 61.300 -0.001 0.000 1.218 379 I CB 0.774 38.774 38.000 0.000 0.000 1.398 379 I HN 0.471 nan 8.210 nan 0.000 0.475 380 K N 5.889 126.289 120.400 -0.000 0.000 2.267 380 K HA 0.421 4.741 4.320 0.000 0.000 0.282 380 K C -0.597 176.003 176.600 0.000 0.000 1.078 380 K CA -0.517 55.770 56.287 -0.000 0.000 0.903 380 K CB 1.562 34.061 32.500 -0.001 0.000 1.111 380 K HN 0.322 nan 8.250 nan 0.000 0.475 381 V N 2.317 122.232 119.914 0.001 0.000 2.546 381 V HA 0.400 4.520 4.120 0.000 0.000 0.284 381 V C 0.756 176.850 176.094 0.001 0.000 1.050 381 V CA -0.616 61.685 62.300 0.001 0.000 0.981 381 V CB 1.409 33.234 31.823 0.002 0.000 0.990 381 V HN 0.920 nan 8.190 nan 0.000 0.474 382 G N 2.065 110.865 108.800 0.000 0.000 2.481 382 G HA2 0.697 4.657 3.960 0.000 0.000 0.315 382 G HA3 0.697 4.657 3.960 0.000 0.000 0.315 382 G C -0.051 174.849 174.900 -0.000 0.000 1.231 382 G CA 0.030 45.130 45.100 -0.000 0.000 0.968 382 G HN 1.159 nan 8.290 nan 0.000 0.482 383 A N -0.403 122.416 122.820 -0.001 0.000 2.577 383 A HA 0.761 5.081 4.320 0.000 0.000 0.195 383 A C 0.648 178.232 177.584 -0.001 0.000 1.407 383 A CA 1.174 53.211 52.037 -0.001 0.000 1.056 383 A CB -0.582 18.418 19.000 -0.001 0.000 1.165 383 A HN 2.779 nan 8.150 nan 0.000 0.472 384 A N -0.229 122.591 122.820 -0.001 0.000 2.435 384 A HA 0.522 4.842 4.320 0.000 0.000 0.686 384 A C 1.046 178.629 177.584 -0.001 0.000 0.138 384 A CA 0.841 52.877 52.037 -0.001 0.000 0.025 384 A CB -2.514 16.486 19.000 -0.001 0.000 3.974 384 A HN 3.243 nan 8.150 nan 0.000 0.548 385 T N -0.550 114.004 114.554 -0.001 0.000 0.541 385 T HA -0.128 4.222 4.350 0.000 0.000 0.774 385 T C 0.383 175.083 174.700 -0.001 0.000 0.992 385 T CA 1.758 63.857 62.100 -0.001 0.000 4.077 385 T CB -0.905 67.962 68.868 -0.001 0.000 2.303 385 T HN 2.138 nan 8.240 nan 0.000 0.398 386 E N 0.871 121.071 120.200 -0.001 0.000 2.268 386 E HA -0.018 4.332 4.350 0.000 0.000 0.195 386 E C 2.024 178.624 176.600 -0.001 0.000 0.995 386 E CA 1.379 57.779 56.400 -0.001 0.000 0.836 386 E CB -0.052 29.648 29.700 -0.001 0.000 0.763 386 E HN 0.624 nan 8.360 nan 0.000 0.491 387 V N 1.071 120.984 119.914 -0.001 0.000 2.323 387 V HA -0.199 3.921 4.120 0.000 0.000 0.244 387 V C 1.853 177.947 176.094 -0.001 0.000 1.041 387 V CA 1.889 64.188 62.300 -0.001 0.000 1.025 387 V CB -0.420 31.402 31.823 -0.001 0.000 0.656 387 V HN 0.241 nan 8.190 nan 0.000 0.451 388 E N -0.383 119.816 120.200 -0.001 0.000 2.347 388 E HA -0.136 4.214 4.350 0.000 0.000 0.196 388 E C 2.069 178.668 176.600 -0.001 0.000 1.008 388 E CA 0.738 57.138 56.400 -0.001 0.000 0.852 388 E CB -0.112 29.587 29.700 -0.001 0.000 0.783 388 E HN 0.448 nan 8.360 nan 0.000 0.505 389 M N 1.015 120.615 119.600 -0.000 0.000 2.081 389 M HA -0.120 4.360 4.480 0.000 0.000 0.261 389 M C 1.832 178.132 176.300 0.001 0.000 1.075 389 M CA 1.434 56.734 55.300 0.000 0.000 1.133 389 M CB -0.060 32.540 32.600 -0.000 0.000 1.330 389 M HN -0.125 nan 8.290 nan 0.000 0.414 390 K N 0.368 120.768 120.400 0.000 0.000 2.063 390 K HA -0.184 4.136 4.320 0.000 0.000 0.208 390 K C 1.873 178.473 176.600 0.000 0.000 1.048 390 K CA 1.140 57.428 56.287 0.001 0.000 0.928 390 K CB -0.748 31.752 32.500 0.000 0.000 0.713 390 K HN 0.449 nan 8.250 nan 0.000 0.442 391 E N 1.567 121.767 120.200 -0.000 0.000 2.070 391 E HA -0.227 4.123 4.350 0.000 0.000 0.197 391 E C 1.986 178.586 176.600 0.000 0.000 1.004 391 E CA 1.527 57.926 56.400 -0.001 0.000 0.805 391 E CB 0.066 29.765 29.700 -0.001 0.000 0.744 391 E HN 0.208 nan 8.360 nan 0.000 0.451 392 K N 0.670 121.070 120.400 0.001 0.000 2.057 392 K HA -0.152 4.168 4.320 0.000 0.000 0.206 392 K C 2.383 178.985 176.600 0.003 0.000 1.050 392 K CA 1.442 57.730 56.287 0.001 0.000 0.935 392 K CB -0.119 32.382 32.500 0.001 0.000 0.715 392 K HN -0.044 nan 8.250 nan 0.000 0.439 393 K N 0.395 120.797 120.400 0.004 0.000 2.059 393 K HA -0.227 4.093 4.320 0.000 0.000 0.212 393 K C 1.909 178.513 176.600 0.008 0.000 1.050 393 K CA 1.716 58.006 56.287 0.006 0.000 0.927 393 K CB -0.263 32.240 32.500 0.005 0.000 0.714 393 K HN 0.199 nan 8.250 nan 0.000 0.447 394 A N 1.351 124.174 122.820 0.005 0.000 1.933 394 A HA -0.127 4.193 4.320 0.000 0.000 0.218 394 A C 2.074 179.661 177.584 0.005 0.000 1.175 394 A CA 1.351 53.390 52.037 0.004 0.000 0.628 394 A CB -0.433 18.567 19.000 -0.001 0.000 0.814 394 A HN 0.361 nan 8.150 nan 0.000 0.444 395 R N -0.734 119.769 120.500 0.005 0.000 2.189 395 R HA -0.017 4.323 4.340 0.000 0.000 0.218 395 R C 1.758 178.065 176.300 0.011 0.000 1.074 395 R CA 1.189 57.292 56.100 0.006 0.000 0.991 395 R CB -0.216 30.086 30.300 0.003 0.000 0.883 395 R HN 0.454 nan 8.270 nan 0.000 0.457 396 V N 0.506 120.428 119.914 0.013 0.000 2.500 396 V HA -0.111 4.009 4.120 0.000 0.000 0.243 396 V C 1.820 177.933 176.094 0.031 0.000 1.039 396 V CA 1.332 63.643 62.300 0.018 0.000 1.053 396 V CB -0.199 31.632 31.823 0.013 0.000 0.695 396 V HN 0.264 nan 8.190 nan 0.000 0.463 397 E N 0.345 120.565 120.200 0.033 0.000 2.110 397 E HA -0.220 4.130 4.350 0.000 0.000 0.193 397 E C 1.798 178.447 176.600 0.081 0.000 0.988 397 E CA 1.536 57.969 56.400 0.056 0.000 0.804 397 E CB -0.104 29.619 29.700 0.039 0.000 0.745 397 E HN 0.612 nan 8.360 nan 0.000 0.458 398 D N 0.566 120.993 120.400 0.045 0.000 2.085 398 D HA -0.075 4.565 4.640 0.000 0.000 0.199 398 D C 1.997 178.335 176.300 0.063 0.000 0.981 398 D CA 1.272 55.298 54.000 0.043 0.000 0.834 398 D CB -0.441 40.365 40.800 0.010 0.000 0.992 398 D HN 0.121 nan 8.370 nan 0.000 0.457 399 A N 0.866 123.710 122.820 0.040 0.000 1.986 399 A HA -0.172 4.148 4.320 0.000 0.000 0.220 399 A C 2.178 179.784 177.584 0.038 0.000 1.171 399 A CA 1.145 53.202 52.037 0.033 0.000 0.640 399 A CB -0.677 18.334 19.000 0.019 0.000 0.811 399 A HN 0.233 nan 8.150 nan 0.000 0.451 400 L N -1.435 119.816 121.223 0.047 0.000 2.007 400 L HA -0.120 4.220 4.340 0.000 0.000 0.205 400 L C 2.420 179.312 176.870 0.036 0.000 1.073 400 L CA 2.307 57.166 54.840 0.031 0.000 0.744 400 L CB -0.706 41.369 42.059 0.028 0.000 0.898 400 L HN 0.527 nan 8.230 nan 0.000 0.435 401 H N -0.355 118.712 119.070 -0.005 0.000 2.352 401 H HA -0.129 4.427 4.556 0.000 0.000 0.299 401 H C 2.010 177.336 175.328 -0.002 0.000 1.097 401 H CA 1.631 57.676 56.048 -0.005 0.000 1.311 401 H CB 0.100 29.858 29.762 -0.006 0.000 1.377 401 H HN 0.531 nan 8.280 nan 0.000 0.504 402 A N -0.253 122.647 122.820 0.134 0.000 1.898 402 A HA -0.125 4.195 4.320 0.000 0.000 0.216 402 A C 2.598 180.205 177.584 0.039 0.000 1.181 402 A CA 1.961 54.043 52.037 0.075 0.000 0.620 402 A CB -0.751 18.280 19.000 0.052 0.000 0.819 402 A HN 0.441 nan 8.150 nan 0.000 0.442 403 T N -0.693 113.875 114.554 0.025 0.000 2.951 403 T HA -0.059 4.291 4.350 0.000 0.000 0.268 403 T C 2.068 176.765 174.700 -0.005 0.000 1.073 403 T CA 0.804 62.909 62.100 0.008 0.000 1.134 403 T CB -0.196 68.674 68.868 0.004 0.000 0.884 403 T HN 0.271 nan 8.240 nan 0.000 0.479 404 R N 1.821 122.309 120.500 -0.020 0.000 2.097 404 R HA -0.023 4.317 4.340 0.000 0.000 0.236 404 R C 2.584 178.870 176.300 -0.024 0.000 1.135 404 R CA 1.999 58.070 56.100 -0.048 0.000 0.934 404 R CB -1.108 29.119 30.300 -0.122 0.000 0.846 404 R HN 0.440 nan 8.270 nan 0.000 0.431 405 A N -0.002 122.816 122.820 -0.003 0.000 2.119 405 A HA 0.045 4.365 4.320 0.000 0.000 0.217 405 A C 2.209 179.801 177.584 0.013 0.000 1.153 405 A CA 1.464 53.509 52.037 0.014 0.000 0.692 405 A CB -0.340 18.683 19.000 0.038 0.000 0.799 405 A HN 0.435 nan 8.150 nan 0.000 0.458 406 A N -0.617 122.210 122.820 0.011 0.000 1.929 406 A HA 0.086 4.406 4.320 0.000 0.000 0.216 406 A C 2.108 179.695 177.584 0.006 0.000 1.176 406 A CA 1.588 53.631 52.037 0.010 0.000 0.628 406 A CB -0.580 18.426 19.000 0.010 0.000 0.816 406 A HN 0.331 nan 8.150 nan 0.000 0.444 407 V N -0.006 119.908 119.914 0.000 0.000 2.488 407 V HA -0.176 3.944 4.120 0.000 0.000 0.246 407 V C 2.300 178.393 176.094 -0.001 0.000 1.046 407 V CA 1.972 64.271 62.300 -0.002 0.000 1.053 407 V CB -0.665 31.154 31.823 -0.007 0.000 0.679 407 V HN 0.608 nan 8.190 nan 0.000 0.458 408 E N -0.091 120.108 120.200 -0.001 0.000 2.072 408 E HA -0.153 4.197 4.350 0.000 0.000 0.190 408 E C 1.910 178.513 176.600 0.005 0.000 0.982 408 E CA 1.285 57.685 56.400 0.001 0.000 0.803 408 E CB 0.059 29.760 29.700 0.000 0.000 0.755 408 E HN 0.642 nan 8.360 nan 0.000 0.453 409 E N -0.876 119.329 120.200 0.008 0.000 2.485 409 E HA 0.191 4.541 4.350 0.000 0.000 0.213 409 E C 0.523 177.129 176.600 0.010 0.000 0.923 409 E CA 0.210 56.616 56.400 0.010 0.000 1.054 409 E CB 1.541 31.249 29.700 0.013 0.000 1.077 409 E HN 0.213 nan 8.360 nan 0.000 0.509 410 G N 1.129 109.934 108.800 0.010 0.000 2.512 410 G HA2 -0.193 3.767 3.960 0.000 0.000 0.210 410 G HA3 -0.193 3.767 3.960 0.000 0.000 0.210 410 G C -0.507 174.400 174.900 0.012 0.000 1.295 410 G CA -0.490 44.617 45.100 0.010 0.000 0.934 410 G HN 0.439 nan 8.290 nan 0.000 0.554 411 V N -2.639 117.283 119.914 0.013 0.000 3.078 411 V HA 0.980 5.100 4.120 0.000 0.000 0.311 411 V C 0.540 176.644 176.094 0.016 0.000 1.138 411 V CA 0.013 62.322 62.300 0.014 0.000 1.007 411 V CB 1.091 32.921 31.823 0.012 0.000 1.045 411 V HN 2.420 nan 8.190 nan 0.000 0.432 412 V N -1.218 118.706 119.914 0.017 0.000 3.156 412 V HA 1.026 5.146 4.120 0.000 0.000 0.310 412 V C 0.377 176.481 176.094 0.018 0.000 1.234 412 V CA -0.743 61.568 62.300 0.019 0.000 1.065 412 V CB 1.393 33.229 31.823 0.021 0.000 1.088 412 V HN 1.944 nan 8.190 nan 0.000 0.451 413 A N 0.703 123.535 122.820 0.021 0.000 2.451 413 A HA 0.696 5.016 4.320 0.000 0.000 0.266 413 A C 0.796 178.386 177.584 0.011 0.000 1.119 413 A CA 0.491 52.537 52.037 0.015 0.000 0.786 413 A CB -0.477 18.536 19.000 0.021 0.000 1.061 413 A HN 1.888 nan 8.150 nan 0.000 0.503 414 G N 0.815 109.616 108.800 0.002 0.000 2.570 414 G HA2 0.505 4.465 3.960 0.000 0.000 0.276 414 G HA3 0.505 4.465 3.960 0.000 0.000 0.276 414 G C 1.133 176.033 174.900 -0.001 0.000 1.346 414 G CA 0.063 45.163 45.100 0.001 0.000 1.034 414 G HN 2.244 nan 8.290 nan 0.000 0.512 415 G N -2.206 106.594 108.800 0.001 0.000 2.160 415 G HA2 0.206 4.166 3.960 0.000 0.000 0.251 415 G HA3 0.206 4.166 3.960 0.000 0.000 0.251 415 G C 1.464 176.373 174.900 0.015 0.000 1.008 415 G CA 0.981 46.086 45.100 0.008 0.000 0.724 415 G HN 2.488 nan 8.290 nan 0.000 0.514 416 G N -1.905 106.904 108.800 0.015 0.000 2.269 416 G HA2 -0.093 3.867 3.960 0.000 0.000 0.277 416 G HA3 -0.093 3.867 3.960 0.000 0.000 0.277 416 G C 1.798 176.711 174.900 0.021 0.000 1.008 416 G CA 2.098 47.209 45.100 0.017 0.000 0.774 416 G HN 2.268 nan 8.290 nan 0.000 0.511 417 V N -3.161 116.766 119.914 0.022 0.000 2.649 417 V HA 0.426 4.546 4.120 0.000 0.000 0.248 417 V C 2.773 178.887 176.094 0.035 0.000 1.054 417 V CA 1.612 63.929 62.300 0.030 0.000 1.073 417 V CB -0.622 31.216 31.823 0.026 0.000 0.699 417 V HN 1.244 nan 8.190 nan 0.000 0.463 418 A N 0.805 123.643 122.820 0.029 0.000 1.986 418 A HA -0.086 4.234 4.320 0.000 0.000 0.220 418 A C 2.213 179.814 177.584 0.030 0.000 1.171 418 A CA 2.371 54.426 52.037 0.030 0.000 0.640 418 A CB -0.680 18.335 19.000 0.025 0.000 0.811 418 A HN 0.622 nan 8.150 nan 0.000 0.451 419 L N -1.360 119.879 121.223 0.027 0.000 2.270 419 L HA 0.107 4.447 4.340 0.000 0.000 0.210 419 L C 2.306 179.192 176.870 0.026 0.000 1.104 419 L CA 0.617 55.472 54.840 0.024 0.000 0.804 419 L CB -0.137 41.935 42.059 0.022 0.000 0.937 419 L HN 0.429 nan 8.230 nan 0.000 0.450 420 I N -0.492 120.096 120.570 0.031 0.000 2.876 420 I HA -0.182 3.988 4.170 0.000 0.000 0.264 420 I C 2.593 178.736 176.117 0.043 0.000 1.204 420 I CA 0.438 61.759 61.300 0.035 0.000 1.485 420 I CB 0.134 38.156 38.000 0.037 0.000 1.103 420 I HN 0.178 nan 8.210 nan 0.000 0.446 421 R N 0.296 120.824 120.500 0.047 0.000 2.075 421 R HA -0.038 4.302 4.340 0.000 0.000 0.226 421 R C 1.939 178.262 176.300 0.039 0.000 1.114 421 R CA 1.663 57.794 56.100 0.052 0.000 0.972 421 R CB -0.793 29.543 30.300 0.059 0.000 0.869 421 R HN 0.177 nan 8.270 nan 0.000 0.437 422 V N 0.942 120.876 119.914 0.032 0.000 2.427 422 V HA -0.129 3.991 4.120 0.000 0.000 0.248 422 V C 2.278 178.385 176.094 0.021 0.000 1.051 422 V CA 1.822 64.136 62.300 0.024 0.000 1.048 422 V CB -0.762 31.073 31.823 0.020 0.000 0.666 422 V HN 0.500 nan 8.190 nan 0.000 0.456 423 A N 0.621 123.454 122.820 0.022 0.000 1.930 423 A HA -0.175 4.145 4.320 0.000 0.000 0.217 423 A C 2.501 180.097 177.584 0.020 0.000 1.175 423 A CA 2.002 54.051 52.037 0.019 0.000 0.627 423 A CB -0.625 18.386 19.000 0.019 0.000 0.815 423 A HN 0.675 nan 8.150 nan 0.000 0.443 424 S N -0.574 115.141 115.700 0.025 0.000 2.481 424 S HA -0.016 4.454 4.470 0.000 0.000 0.231 424 S C 1.495 176.107 174.600 0.021 0.000 0.996 424 S CA 1.146 59.361 58.200 0.025 0.000 0.942 424 S CB -0.218 63.002 63.200 0.035 0.000 0.768 424 S HN 0.566 nan 8.310 nan 0.000 0.520 425 K N 0.447 120.859 120.400 0.021 0.000 2.404 425 K HA 0.337 4.657 4.320 0.000 0.000 0.194 425 K C 0.378 176.985 176.600 0.012 0.000 1.023 425 K CA 0.127 56.424 56.287 0.016 0.000 1.094 425 K CB 0.023 32.534 32.500 0.018 0.000 0.841 425 K HN 0.410 nan 8.250 nan 0.000 0.523 426 L N -0.177 121.053 121.223 0.012 0.000 2.965 426 L HA 0.251 4.591 4.340 0.000 0.000 0.254 426 L C 1.592 178.467 176.870 0.008 0.000 1.220 426 L CA -0.219 54.627 54.840 0.009 0.000 1.023 426 L CB 0.453 42.518 42.059 0.009 0.000 1.355 426 L HN 0.024 nan 8.230 nan 0.000 0.545 427 A N -0.008 122.817 122.820 0.009 0.000 1.933 427 A HA -0.180 4.140 4.320 0.000 0.000 0.218 427 A C 1.692 179.280 177.584 0.006 0.000 1.175 427 A CA 1.689 53.730 52.037 0.008 0.000 0.628 427 A CB -0.156 18.849 19.000 0.008 0.000 0.814 427 A HN 0.358 nan 8.150 nan 0.000 0.444 428 D N -0.865 119.538 120.400 0.005 0.000 2.340 428 D HA 0.107 4.747 4.640 0.000 0.000 0.220 428 D C 0.167 176.469 176.300 0.004 0.000 1.039 428 D CA -0.148 53.854 54.000 0.004 0.000 0.866 428 D CB -0.091 40.711 40.800 0.003 0.000 0.913 428 D HN 0.294 nan 8.370 nan 0.000 0.523 429 L N 2.185 123.410 121.223 0.004 0.000 2.513 429 L HA 0.025 4.365 4.340 0.000 0.000 0.272 429 L C 0.260 177.132 176.870 0.003 0.000 1.187 429 L CA 0.617 55.459 54.840 0.004 0.000 0.895 429 L CB 0.039 42.100 42.059 0.004 0.000 1.147 429 L HN -0.213 nan 8.230 nan 0.000 0.483 430 R N 3.124 123.625 120.500 0.003 0.000 2.912 430 R HA 0.716 5.056 4.340 0.000 0.000 0.262 430 R C -0.040 176.262 176.300 0.002 0.000 1.057 430 R CA -0.314 55.787 56.100 0.002 0.000 0.981 430 R CB 1.336 31.637 30.300 0.002 0.000 1.201 430 R HN 0.783 nan 8.270 nan 0.000 0.484 431 G N -0.354 108.447 108.800 0.002 0.000 2.890 431 G HA2 0.201 4.161 3.960 0.000 0.000 0.189 431 G HA3 0.201 4.161 3.960 0.000 0.000 0.189 431 G C 0.092 174.993 174.900 0.002 0.000 1.342 431 G CA -0.157 44.944 45.100 0.002 0.000 1.026 431 G HN 0.419 nan 8.290 nan 0.000 0.579 432 Q N -0.721 119.080 119.800 0.002 0.000 2.339 432 Q HA 0.140 4.480 4.340 0.000 0.000 0.205 432 Q C 0.182 176.183 176.000 0.002 0.000 0.925 432 Q CA 0.691 56.495 55.803 0.002 0.000 0.898 432 Q CB 0.273 29.012 28.738 0.002 0.000 1.013 432 Q HN 0.639 nan 8.270 nan 0.000 0.504 433 N N -1.772 116.929 118.700 0.002 0.000 2.902 433 N HA 0.134 4.874 4.740 0.000 0.000 0.268 433 N C -0.135 175.376 175.510 0.003 0.000 1.450 433 N CA -0.654 52.398 53.050 0.002 0.000 0.819 433 N CB 0.504 38.993 38.487 0.003 0.000 1.540 433 N HN -0.348 nan 8.380 nan 0.000 0.545 434 K N -0.631 119.771 120.400 0.003 0.000 2.155 434 K HA 0.043 4.363 4.320 0.000 0.000 0.203 434 K C 0.235 176.837 176.600 0.003 0.000 1.052 434 K CA 1.480 57.769 56.287 0.003 0.000 0.948 434 K CB -0.528 31.973 32.500 0.003 0.000 0.728 434 K HN 0.581 nan 8.250 nan 0.000 0.448 435 D N 0.181 120.583 120.400 0.004 0.000 2.224 435 D HA -0.098 4.542 4.640 0.000 0.000 0.205 435 D C 1.708 178.011 176.300 0.004 0.000 0.965 435 D CA 0.842 54.845 54.000 0.004 0.000 0.852 435 D CB 0.089 40.892 40.800 0.005 0.000 0.947 435 D HN 0.387 nan 8.370 nan 0.000 0.494 436 Q N 0.147 119.949 119.800 0.004 0.000 2.020 436 Q HA -0.063 4.277 4.340 0.000 0.000 0.198 436 Q C 1.765 177.767 176.000 0.004 0.000 0.974 436 Q CA 0.720 56.526 55.803 0.004 0.000 0.829 436 Q CB -0.071 28.669 28.738 0.003 0.000 0.894 436 Q HN 0.169 nan 8.270 nan 0.000 0.433 437 N N 0.417 119.119 118.700 0.003 0.000 2.091 437 N HA -0.168 4.572 4.740 0.000 0.000 0.193 437 N C 1.779 177.291 175.510 0.004 0.000 1.021 437 N CA 1.315 54.367 53.050 0.003 0.000 0.862 437 N CB -0.531 37.958 38.487 0.003 0.000 1.018 437 N HN 0.052 nan 8.380 nan 0.000 0.429 438 V N 0.223 120.140 119.914 0.004 0.000 2.427 438 V HA -0.101 4.019 4.120 0.000 0.000 0.248 438 V C 2.396 178.493 176.094 0.005 0.000 1.051 438 V CA 1.903 64.206 62.300 0.005 0.000 1.048 438 V CB -1.252 30.574 31.823 0.005 0.000 0.666 438 V HN 0.384 nan 8.190 nan 0.000 0.456 439 G N 0.075 108.879 108.800 0.005 0.000 2.448 439 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 439 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 439 G C 1.521 176.424 174.900 0.005 0.000 1.127 439 G CA 0.973 46.076 45.100 0.006 0.000 0.766 439 G HN 0.529 nan 8.290 nan 0.000 0.552 440 I N 0.147 120.720 120.570 0.005 0.000 2.233 440 I HA -0.062 4.108 4.170 0.000 0.000 0.243 440 I C 2.634 178.755 176.117 0.006 0.000 1.093 440 I CA 0.841 62.143 61.300 0.005 0.000 1.380 440 I CB -0.104 37.898 38.000 0.004 0.000 1.067 440 I HN -0.083 nan 8.210 nan 0.000 0.413 441 K N 0.724 121.127 120.400 0.006 0.000 2.103 441 K HA -0.099 4.221 4.320 0.000 0.000 0.207 441 K C 2.182 178.786 176.600 0.007 0.000 1.048 441 K CA 1.123 57.413 56.287 0.006 0.000 0.930 441 K CB -0.545 31.959 32.500 0.006 0.000 0.716 441 K HN 0.219 nan 8.250 nan 0.000 0.444 442 V N 1.466 121.384 119.914 0.007 0.000 2.427 442 V HA -0.219 3.901 4.120 0.000 0.000 0.248 442 V C 2.453 178.552 176.094 0.009 0.000 1.051 442 V CA 1.775 64.080 62.300 0.008 0.000 1.048 442 V CB -0.644 31.184 31.823 0.008 0.000 0.666 442 V HN 0.284 nan 8.190 nan 0.000 0.456 443 A N 0.004 122.829 122.820 0.008 0.000 1.858 443 A HA -0.154 4.166 4.320 0.000 0.000 0.216 443 A C 2.186 179.776 177.584 0.010 0.000 1.190 443 A CA 1.804 53.846 52.037 0.009 0.000 0.617 443 A CB -0.559 18.445 19.000 0.007 0.000 0.827 443 A HN 0.483 nan 8.150 nan 0.000 0.443 444 L N -1.134 120.094 121.223 0.009 0.000 2.046 444 L HA -0.187 4.153 4.340 0.000 0.000 0.208 444 L C 2.836 179.712 176.870 0.011 0.000 1.077 444 L CA 1.534 56.380 54.840 0.010 0.000 0.747 444 L CB -0.479 41.586 42.059 0.010 0.000 0.896 444 L HN 0.333 nan 8.230 nan 0.000 0.432 445 R N -0.216 120.290 120.500 0.010 0.000 2.148 445 R HA -0.095 4.245 4.340 0.000 0.000 0.227 445 R C 2.413 178.719 176.300 0.010 0.000 1.103 445 R CA 1.091 57.197 56.100 0.009 0.000 0.983 445 R CB -0.365 29.940 30.300 0.008 0.000 0.874 445 R HN 0.368 nan 8.270 nan 0.000 0.451 446 A N 1.012 123.839 122.820 0.010 0.000 1.898 446 A HA -0.132 4.188 4.320 0.000 0.000 0.216 446 A C 2.052 179.644 177.584 0.013 0.000 1.181 446 A CA 1.107 53.151 52.037 0.011 0.000 0.620 446 A CB -0.350 18.657 19.000 0.013 0.000 0.819 446 A HN 0.183 nan 8.150 nan 0.000 0.442 447 M N -0.324 119.284 119.600 0.014 0.000 2.530 447 M HA -0.149 4.331 4.480 0.000 0.000 0.261 447 M C 1.560 177.869 176.300 0.015 0.000 1.067 447 M CA 1.130 56.440 55.300 0.016 0.000 1.071 447 M CB -0.373 32.237 32.600 0.017 0.000 1.405 447 M HN 0.484 nan 8.290 nan 0.000 0.478 448 E N 0.480 120.688 120.200 0.013 0.000 2.170 448 E HA -0.038 4.312 4.350 0.000 0.000 0.191 448 E C 2.236 178.840 176.600 0.007 0.000 0.981 448 E CA 0.796 57.203 56.400 0.011 0.000 0.830 448 E CB -0.038 29.668 29.700 0.009 0.000 0.775 448 E HN 0.532 nan 8.360 nan 0.000 0.470 449 A N 2.194 125.019 122.820 0.008 0.000 1.908 449 A HA -0.133 4.187 4.320 0.000 0.000 0.218 449 A C -0.399 177.189 177.584 0.005 0.000 1.181 449 A CA 1.249 53.290 52.037 0.006 0.000 0.627 449 A CB -1.367 17.638 19.000 0.007 0.000 0.818 449 A HN 0.133 nan 8.150 nan 0.000 0.445 450 P HA -0.188 nan 4.420 nan 0.000 0.210 450 P C 1.866 179.170 177.300 0.007 0.000 1.185 450 P CA 1.051 64.156 63.100 0.009 0.000 0.924 450 P CB -0.192 31.516 31.700 0.013 0.000 0.786 451 L N -0.722 120.506 121.223 0.008 0.000 1.997 451 L HA -0.281 4.059 4.340 0.000 0.000 0.216 451 L C 2.555 179.419 176.870 -0.010 0.000 1.074 451 L CA 1.947 56.790 54.840 0.004 0.000 0.763 451 L CB -0.404 41.658 42.059 0.005 0.000 0.890 451 L HN -0.160 nan 8.230 nan 0.000 0.434 452 R N -0.953 119.540 120.500 -0.013 0.000 2.096 452 R HA -0.259 4.081 4.340 0.000 0.000 0.240 452 R C 2.340 178.630 176.300 -0.017 0.000 1.139 452 R CA 1.903 57.991 56.100 -0.021 0.000 0.952 452 R CB -0.468 29.824 30.300 -0.013 0.000 0.854 452 R HN 0.413 nan 8.270 nan 0.000 0.436 453 Q N 1.114 120.910 119.800 -0.007 0.000 2.002 453 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 453 Q C 1.933 177.931 176.000 -0.003 0.000 0.988 453 Q CA 1.827 57.627 55.803 -0.004 0.000 0.843 453 Q CB -0.377 28.361 28.738 0.000 0.000 0.908 453 Q HN 0.358 nan 8.270 nan 0.000 0.420 454 I N -0.292 120.279 120.570 0.002 0.000 2.185 454 I HA -0.319 3.851 4.170 0.000 0.000 0.246 454 I C 2.123 178.248 176.117 0.014 0.000 1.088 454 I CA 1.302 62.609 61.300 0.012 0.000 1.347 454 I CB -0.653 37.360 38.000 0.022 0.000 1.041 454 I HN 0.079 nan 8.210 nan 0.000 0.415 455 V N 0.688 120.598 119.914 -0.007 0.000 2.343 455 V HA -0.267 3.853 4.120 0.000 0.000 0.247 455 V C 2.443 178.524 176.094 -0.022 0.000 1.051 455 V CA 1.575 63.854 62.300 -0.035 0.000 1.036 455 V CB -0.663 31.090 31.823 -0.116 0.000 0.654 455 V HN 0.339 nan 8.190 nan 0.000 0.451 456 L N 1.031 122.243 121.223 -0.019 0.000 2.079 456 L HA -0.144 4.196 4.340 0.000 0.000 0.210 456 L C 2.097 178.965 176.870 -0.003 0.000 1.081 456 L CA 1.909 56.742 54.840 -0.012 0.000 0.752 456 L CB -0.850 41.203 42.059 -0.010 0.000 0.896 456 L HN 0.337 nan 8.230 nan 0.000 0.433 457 N N -1.847 116.854 118.700 0.002 0.000 2.459 457 N HA -0.101 4.639 4.740 0.000 0.000 0.181 457 N C 1.701 177.217 175.510 0.011 0.000 1.046 457 N CA 1.274 54.328 53.050 0.005 0.000 0.904 457 N CB -0.542 37.949 38.487 0.006 0.000 0.964 457 N HN 0.388 nan 8.380 nan 0.000 0.444 458 C N -1.033 118.277 119.300 0.018 0.000 2.533 458 C HA 0.316 4.776 4.460 0.000 0.000 0.272 458 C C 1.670 176.673 174.990 0.022 0.000 1.371 458 C CA 0.565 59.601 59.018 0.030 0.000 1.758 458 C CB -0.853 26.927 27.740 0.066 0.000 1.972 458 C HN 0.611 nan 8.230 nan 0.000 0.522 459 G N 1.017 109.824 108.800 0.011 0.000 2.131 459 G HA2 -0.138 3.822 3.960 0.000 0.000 0.223 459 G HA3 -0.138 3.822 3.960 0.000 0.000 0.223 459 G C -0.368 174.535 174.900 0.005 0.000 0.990 459 G CA 0.009 45.113 45.100 0.007 0.000 0.671 459 G HN 0.516 nan 8.290 nan 0.000 0.521 460 E N 0.416 120.614 120.200 -0.004 0.000 2.222 460 E HA 0.418 4.768 4.350 0.000 0.000 0.267 460 E C -0.072 176.501 176.600 -0.045 0.000 0.963 460 E CA -0.804 55.584 56.400 -0.021 0.000 0.837 460 E CB 1.130 30.809 29.700 -0.035 0.000 1.183 460 E HN 0.487 nan 8.360 nan 0.000 0.403 461 E N 2.386 122.560 120.200 -0.043 0.000 2.220 461 E HA 0.051 4.401 4.350 0.000 0.000 0.272 461 E C -1.640 174.924 176.600 -0.062 0.000 1.099 461 E CA -1.507 54.869 56.400 -0.040 0.000 0.907 461 E CB 0.602 30.289 29.700 -0.023 0.000 1.022 461 E HN 0.162 nan 8.360 nan 0.000 0.428 462 P HA -0.212 nan 4.420 nan 0.000 0.215 462 P C 1.288 178.558 177.300 -0.049 0.000 1.153 462 P CA 1.204 64.266 63.100 -0.063 0.000 0.853 462 P CB 0.197 31.874 31.700 -0.039 0.000 0.788 463 S N -1.191 114.492 115.700 -0.029 0.000 2.419 463 S HA -0.099 4.371 4.470 0.000 0.000 0.233 463 S C 1.960 176.552 174.600 -0.013 0.000 1.016 463 S CA 1.173 59.363 58.200 -0.017 0.000 0.974 463 S CB -1.684 61.510 63.200 -0.010 0.000 0.786 463 S HN -0.040 nan 8.310 nan 0.000 0.492 464 V N 1.517 121.419 119.914 -0.020 0.000 2.302 464 V HA -0.078 4.042 4.120 0.000 0.000 0.243 464 V C 2.600 178.698 176.094 0.005 0.000 1.036 464 V CA 1.391 63.687 62.300 -0.007 0.000 1.020 464 V CB -0.737 31.082 31.823 -0.007 0.000 0.657 464 V HN 0.426 nan 8.190 nan 0.000 0.453 465 V N 0.541 120.430 119.914 -0.041 0.000 2.343 465 V HA -0.243 3.877 4.120 0.000 0.000 0.247 465 V C 2.712 178.811 176.094 0.007 0.000 1.051 465 V CA 2.003 64.267 62.300 -0.060 0.000 1.036 465 V CB -1.144 30.452 31.823 -0.379 0.000 0.654 465 V HN 0.547 nan 8.190 nan 0.000 0.451 466 A N 0.386 123.196 122.820 -0.017 0.000 1.933 466 A HA -0.261 4.059 4.320 0.000 0.000 0.218 466 A C 2.083 179.692 177.584 0.041 0.000 1.175 466 A CA 2.229 54.274 52.037 0.013 0.000 0.628 466 A CB -0.753 18.246 19.000 -0.001 0.000 0.814 466 A HN 0.598 nan 8.150 nan 0.000 0.444 467 N N -0.438 118.281 118.700 0.032 0.000 2.142 467 N HA -0.104 4.636 4.740 0.000 0.000 0.186 467 N C 1.663 177.203 175.510 0.051 0.000 1.023 467 N CA 2.195 55.265 53.050 0.033 0.000 0.852 467 N CB -0.472 38.024 38.487 0.016 0.000 0.998 467 N HN 0.368 nan 8.380 nan 0.000 0.424 468 T N -0.379 114.212 114.554 0.061 0.000 2.746 468 T HA -0.078 4.272 4.350 0.000 0.000 0.267 468 T C 1.930 176.734 174.700 0.174 0.000 1.039 468 T CA 1.312 63.441 62.100 0.047 0.000 1.142 468 T CB -0.415 68.438 68.868 -0.024 0.000 0.866 468 T HN 0.021 nan 8.240 nan 0.000 0.444 469 V N 1.307 121.369 119.914 0.248 0.000 2.427 469 V HA -0.126 3.994 4.120 0.000 0.000 0.248 469 V C 2.424 178.659 176.094 0.235 0.000 1.051 469 V CA 1.436 63.909 62.300 0.287 0.000 1.048 469 V CB -0.470 31.459 31.823 0.176 0.000 0.666 469 V HN 0.459 nan 8.190 nan 0.000 0.456 470 K N 0.395 120.879 120.400 0.140 0.000 2.097 470 K HA -0.119 4.201 4.320 0.000 0.000 0.206 470 K C 2.143 178.796 176.600 0.088 0.000 1.049 470 K CA 1.429 57.774 56.287 0.097 0.000 0.933 470 K CB -0.557 31.979 32.500 0.059 0.000 0.717 470 K HN 0.560 nan 8.250 nan 0.000 0.442 471 G N 0.735 109.586 108.800 0.084 0.000 2.509 471 G HA2 -0.073 3.887 3.960 0.000 0.000 0.218 471 G HA3 -0.073 3.887 3.960 0.000 0.000 0.218 471 G C 0.756 175.648 174.900 -0.013 0.000 1.124 471 G CA 0.606 45.722 45.100 0.028 0.000 0.776 471 G HN 0.368 nan 8.290 nan 0.000 0.547 472 G N -1.048 107.765 108.800 0.023 0.000 2.531 472 G HA2 0.503 4.463 3.960 0.000 0.000 0.253 472 G HA3 0.503 4.463 3.960 0.000 0.000 0.253 472 G C -1.059 173.837 174.900 -0.007 0.000 1.439 472 G CA -0.346 44.679 45.100 -0.125 0.000 1.056 472 G HN 0.111 nan 8.290 nan 0.000 0.555 473 D N -2.461 117.935 120.400 -0.005 0.000 2.609 473 D HA 0.517 5.157 4.640 0.000 0.000 0.239 473 D C 0.694 177.041 176.300 0.079 0.000 1.229 473 D CA 0.799 54.821 54.000 0.036 0.000 0.808 473 D CB 1.914 42.712 40.800 -0.003 0.000 1.448 473 D HN 0.977 nan 8.370 nan 0.000 0.433 474 G N 1.584 110.426 108.800 0.070 0.000 2.536 474 G HA2 -0.328 3.632 3.960 0.000 0.000 0.280 474 G HA3 -0.328 3.632 3.960 0.000 0.000 0.280 474 G C 0.351 175.310 174.900 0.098 0.000 1.152 474 G CA 0.443 45.588 45.100 0.074 0.000 0.970 474 G HN 0.555 nan 8.290 nan 0.000 0.549 475 N N -0.252 118.512 118.700 0.107 0.000 2.214 475 N HA 0.313 5.053 4.740 0.000 0.000 0.214 475 N C 0.151 175.742 175.510 0.135 0.000 1.132 475 N CA -0.154 52.955 53.050 0.098 0.000 0.856 475 N CB 0.313 38.839 38.487 0.064 0.000 1.020 475 N HN 0.512 nan 8.380 nan 0.000 0.509 476 Y N 1.338 121.669 120.300 0.052 0.000 2.805 476 Y HA 0.206 4.756 4.550 0.000 0.000 0.331 476 Y C 0.866 176.825 175.900 0.099 0.000 1.241 476 Y CA 0.463 58.608 58.100 0.077 0.000 1.546 476 Y CB -0.057 38.448 38.460 0.076 0.000 1.248 476 Y HN 0.068 nan 8.280 nan 0.000 0.559 477 G N 4.118 112.726 108.800 -0.320 0.000 2.911 477 G HA2 0.325 4.285 3.960 0.000 0.000 0.299 477 G HA3 0.325 4.285 3.960 0.000 0.000 0.299 477 G C -2.365 172.378 174.900 -0.263 0.000 1.283 477 G CA -0.885 44.089 45.100 -0.212 0.000 0.805 477 G HN 0.592 nan 8.290 nan 0.000 0.548 478 Y N 1.079 121.196 120.300 -0.305 0.000 2.376 478 Y HA 0.596 5.146 4.550 0.000 0.000 0.340 478 Y C -0.429 175.297 175.900 -0.289 0.000 0.965 478 Y CA -1.226 56.606 58.100 -0.446 0.000 1.078 478 Y CB 1.897 40.023 38.460 -0.557 0.000 1.193 478 Y HN 0.444 nan 8.280 nan 0.000 0.452 479 N N 4.692 122.938 118.700 -0.755 0.000 2.415 479 N HA 0.193 4.933 4.740 0.000 0.000 0.246 479 N C 0.458 175.517 175.510 -0.751 0.000 1.078 479 N CA 0.691 53.403 53.050 -0.563 0.000 0.942 479 N CB 1.554 39.807 38.487 -0.390 0.000 1.140 479 N HN 0.961 nan 8.380 nan 0.000 0.501 480 A N 4.475 127.076 122.820 -0.365 0.000 1.877 480 A HA -0.089 4.231 4.320 0.000 0.000 0.216 480 A C 2.095 179.586 177.584 -0.156 0.000 1.186 480 A CA 1.868 53.809 52.037 -0.160 0.000 0.620 480 A CB -0.884 18.115 19.000 -0.002 0.000 0.822 480 A HN 0.737 nan 8.150 nan 0.000 0.443 481 A N -0.310 122.422 122.820 -0.146 0.000 1.851 481 A HA -0.146 4.174 4.320 0.000 0.000 0.216 481 A C 2.415 179.921 177.584 -0.129 0.000 1.195 481 A CA 2.796 54.769 52.037 -0.107 0.000 0.622 481 A CB -1.455 17.492 19.000 -0.088 0.000 0.831 481 A HN 0.875 nan 8.150 nan 0.000 0.444 482 T N -2.987 111.456 114.554 -0.185 0.000 3.113 482 T HA 0.148 4.498 4.350 0.000 0.000 0.256 482 T C 0.349 174.918 174.700 -0.217 0.000 1.131 482 T CA 0.807 62.805 62.100 -0.170 0.000 1.074 482 T CB -0.446 68.331 68.868 -0.151 0.000 0.944 482 T HN 0.599 nan 8.240 nan 0.000 0.516 483 E N 1.059 121.042 120.200 -0.362 0.000 2.360 483 E HA -0.140 4.210 4.350 0.000 0.000 0.238 483 E C -0.864 175.505 176.600 -0.384 0.000 1.186 483 E CA 0.462 56.628 56.400 -0.390 0.000 0.719 483 E CB -0.877 28.804 29.700 -0.031 0.000 1.236 483 E HN 0.635 nan 8.360 nan 0.000 0.386 484 E N -0.132 119.735 120.200 -0.555 0.000 2.248 484 E HA 0.333 4.683 4.350 0.000 0.000 0.267 484 E C -0.493 175.895 176.600 -0.354 0.000 0.877 484 E CA -0.658 55.572 56.400 -0.283 0.000 0.759 484 E CB 0.977 30.593 29.700 -0.139 0.000 1.182 484 E HN 0.072 nan 8.360 nan 0.000 0.418 485 Y N 0.523 120.781 120.300 -0.071 0.000 2.298 485 Y HA 0.538 5.088 4.550 0.000 0.000 0.329 485 Y C 1.380 177.223 175.900 -0.094 0.000 1.293 485 Y CA 1.061 59.104 58.100 -0.095 0.000 1.388 485 Y CB 1.342 39.827 38.460 0.042 0.000 1.309 485 Y HN 0.705 nan 8.280 nan 0.000 0.544 486 G N 0.732 109.496 108.800 -0.060 0.000 2.346 486 G HA2 -0.140 3.820 3.960 0.000 0.000 0.294 486 G HA3 -0.140 3.820 3.960 0.000 0.000 0.294 486 G C -1.568 173.365 174.900 0.055 0.000 1.294 486 G CA -1.247 43.931 45.100 0.130 0.000 0.962 486 G HN 0.570 nan 8.290 nan 0.000 0.508 487 N N 0.574 119.359 118.700 0.141 0.000 2.454 487 N HA 0.111 4.851 4.740 0.000 0.000 0.260 487 N C 1.629 177.149 175.510 0.018 0.000 1.218 487 N CA -0.111 52.995 53.050 0.094 0.000 0.904 487 N CB 0.700 39.241 38.487 0.091 0.000 1.065 487 N HN 0.414 nan 8.380 nan 0.000 0.462 488 M N 3.318 122.920 119.600 0.002 0.000 2.287 488 M HA -0.035 4.445 4.480 0.000 0.000 0.266 488 M C 1.645 177.939 176.300 -0.011 0.000 1.079 488 M CA 0.505 55.789 55.300 -0.026 0.000 1.146 488 M CB -0.397 32.187 32.600 -0.026 0.000 1.374 488 M HN 0.509 nan 8.290 nan 0.000 0.435 489 I N 0.909 121.483 120.570 0.008 0.000 2.163 489 I HA -0.280 3.890 4.170 0.000 0.000 0.243 489 I C 1.788 177.907 176.117 0.005 0.000 1.085 489 I CA 1.594 62.899 61.300 0.009 0.000 1.347 489 I CB -1.692 36.319 38.000 0.018 0.000 1.044 489 I HN 0.217 nan 8.210 nan 0.000 0.408 490 D N 0.270 120.677 120.400 0.011 0.000 2.218 490 D HA -0.136 4.504 4.640 0.000 0.000 0.204 490 D C 2.265 178.563 176.300 -0.004 0.000 0.976 490 D CA 1.040 55.046 54.000 0.009 0.000 0.853 490 D CB -0.112 40.700 40.800 0.021 0.000 0.939 490 D HN 0.342 nan 8.370 nan 0.000 0.481 491 M N -1.355 118.236 119.600 -0.015 0.000 2.541 491 M HA 0.147 4.627 4.480 0.000 0.000 0.252 491 M C 1.400 177.678 176.300 -0.035 0.000 1.125 491 M CA 0.687 55.966 55.300 -0.034 0.000 1.091 491 M CB 0.861 33.425 32.600 -0.060 0.000 1.420 491 M HN 0.186 nan 8.290 nan 0.000 0.486 492 G N 1.147 109.932 108.800 -0.025 0.000 2.313 492 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 492 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 492 G C 0.262 175.149 174.900 -0.022 0.000 1.023 492 G CA -0.526 44.562 45.100 -0.021 0.000 0.626 492 G HN 0.386 nan 8.290 nan 0.000 0.503 493 I N 2.868 123.419 120.570 -0.033 0.000 2.576 493 I HA 0.443 4.613 4.170 0.000 0.000 0.288 493 I C 0.371 176.477 176.117 -0.018 0.000 1.126 493 I CA 0.103 61.384 61.300 -0.031 0.000 1.362 493 I CB -0.033 37.938 38.000 -0.048 0.000 1.419 493 I HN 0.406 nan 8.210 nan 0.000 0.533 494 L N 4.018 125.235 121.223 -0.009 0.000 2.540 494 L HA 0.729 5.069 4.340 0.000 0.000 0.256 494 L C -1.407 175.465 176.870 0.004 0.000 1.001 494 L CA -0.827 54.013 54.840 -0.001 0.000 0.843 494 L CB 1.763 43.824 42.059 0.003 0.000 1.436 494 L HN 0.129 nan 8.230 nan 0.000 0.410 495 D N 0.377 120.782 120.400 0.009 0.000 2.457 495 D HA 0.507 5.147 4.640 0.000 0.000 0.240 495 D C -2.750 173.560 176.300 0.017 0.000 1.041 495 D CA -1.284 52.724 54.000 0.013 0.000 0.861 495 D CB 2.222 43.031 40.800 0.015 0.000 1.394 495 D HN 0.384 nan 8.370 nan 0.000 0.473 496 P HA 0.024 nan 4.420 nan 0.000 0.265 496 P C 0.832 178.147 177.300 0.023 0.000 1.193 496 P CA 0.160 63.274 63.100 0.023 0.000 0.765 496 P CB 0.479 32.196 31.700 0.029 0.000 0.823 497 T N 1.923 116.489 114.554 0.021 0.000 2.897 497 T HA -0.173 4.177 4.350 0.000 0.000 0.271 497 T C 1.534 176.248 174.700 0.023 0.000 1.084 497 T CA 1.197 63.309 62.100 0.020 0.000 1.123 497 T CB -0.208 68.670 68.868 0.017 0.000 0.865 497 T HN 0.489 nan 8.240 nan 0.000 0.496 498 K N 1.103 121.519 120.400 0.028 0.000 2.116 498 K HA -0.029 4.291 4.320 0.000 0.000 0.203 498 K C 2.439 179.068 176.600 0.048 0.000 1.052 498 K CA 0.923 57.231 56.287 0.035 0.000 0.952 498 K CB -0.131 32.392 32.500 0.037 0.000 0.729 498 K HN 0.340 nan 8.250 nan 0.000 0.446 499 V N -0.864 119.077 119.914 0.046 0.000 2.358 499 V HA -0.159 3.961 4.120 0.000 0.000 0.246 499 V C 1.735 177.858 176.094 0.049 0.000 1.047 499 V CA 2.226 64.556 62.300 0.050 0.000 1.035 499 V CB -0.992 30.855 31.823 0.040 0.000 0.658 499 V HN 0.212 nan 8.190 nan 0.000 0.452 500 T N 0.107 114.684 114.554 0.038 0.000 2.951 500 T HA -0.072 4.278 4.350 0.000 0.000 0.268 500 T C 1.979 176.699 174.700 0.033 0.000 1.073 500 T CA 1.748 63.868 62.100 0.033 0.000 1.134 500 T CB -0.316 68.567 68.868 0.026 0.000 0.884 500 T HN 0.603 nan 8.240 nan 0.000 0.479 501 R N 0.986 121.504 120.500 0.031 0.000 2.075 501 R HA -0.002 4.338 4.340 0.000 0.000 0.226 501 R C 2.483 178.796 176.300 0.022 0.000 1.114 501 R CA 1.227 57.338 56.100 0.018 0.000 0.972 501 R CB -0.256 30.049 30.300 0.009 0.000 0.869 501 R HN 0.223 nan 8.270 nan 0.000 0.437 502 S N 1.072 116.810 115.700 0.064 0.000 2.353 502 S HA -0.184 4.286 4.470 0.000 0.000 0.222 502 S C 2.090 176.819 174.600 0.214 0.000 1.035 502 S CA 1.405 59.695 58.200 0.150 0.000 1.025 502 S CB -0.424 62.910 63.200 0.223 0.000 0.902 502 S HN 0.565 nan 8.310 nan 0.000 0.440 503 A N 1.208 124.117 122.820 0.148 0.000 1.892 503 A HA -0.140 4.180 4.320 0.000 0.000 0.218 503 A C 2.189 179.839 177.584 0.111 0.000 1.188 503 A CA 1.748 53.862 52.037 0.128 0.000 0.631 503 A CB -0.848 18.195 19.000 0.072 0.000 0.822 503 A HN 0.395 nan 8.150 nan 0.000 0.447 504 L N -0.492 120.769 121.223 0.064 0.000 1.988 504 L HA -0.187 4.153 4.340 0.000 0.000 0.207 504 L C 2.709 179.592 176.870 0.020 0.000 1.071 504 L CA 2.356 57.218 54.840 0.037 0.000 0.744 504 L CB -0.748 41.322 42.059 0.018 0.000 0.893 504 L HN 0.516 nan 8.230 nan 0.000 0.433 505 Q N -1.654 118.129 119.800 -0.027 0.000 2.096 505 Q HA -0.287 4.053 4.340 0.000 0.000 0.208 505 Q C 2.162 178.101 176.000 -0.101 0.000 0.993 505 Q CA 2.443 58.181 55.803 -0.107 0.000 0.862 505 Q CB -0.458 28.145 28.738 -0.225 0.000 0.915 505 Q HN 0.492 nan 8.270 nan 0.000 0.416 506 Y N 0.061 120.364 120.300 0.004 0.000 2.109 506 Y HA -0.192 4.358 4.550 0.000 0.000 0.285 506 Y C 2.510 178.411 175.900 0.003 0.000 1.131 506 Y CA 0.954 59.056 58.100 0.003 0.000 1.121 506 Y CB -0.972 37.489 38.460 0.002 0.000 0.987 506 Y HN 0.138 nan 8.280 nan 0.000 0.495 507 A N 0.277 123.201 122.820 0.173 0.000 1.915 507 A HA -0.326 3.994 4.320 0.000 0.000 0.220 507 A C 2.427 180.050 177.584 0.065 0.000 1.198 507 A CA 2.707 54.799 52.037 0.092 0.000 0.647 507 A CB -1.420 17.619 19.000 0.065 0.000 0.825 507 A HN 0.463 nan 8.150 nan 0.000 0.456 508 A N -1.596 121.253 122.820 0.048 0.000 1.968 508 A HA 0.019 4.339 4.320 0.000 0.000 0.217 508 A C 2.409 180.009 177.584 0.027 0.000 1.169 508 A CA 1.908 53.960 52.037 0.025 0.000 0.638 508 A CB -0.737 18.266 19.000 0.005 0.000 0.812 508 A HN 0.570 nan 8.150 nan 0.000 0.446 509 S N -1.086 114.638 115.700 0.040 0.000 2.383 509 S HA -0.091 4.379 4.470 0.000 0.000 0.227 509 S C 1.893 176.527 174.600 0.056 0.000 1.026 509 S CA 1.496 59.721 58.200 0.043 0.000 0.981 509 S CB -0.320 62.920 63.200 0.066 0.000 0.818 509 S HN 0.405 nan 8.310 nan 0.000 0.472 510 V N 1.319 121.275 119.914 0.070 0.000 2.331 510 V HA 0.169 4.289 4.120 0.000 0.000 0.242 510 V C 2.570 178.686 176.094 0.036 0.000 1.034 510 V CA 1.669 64.001 62.300 0.054 0.000 1.027 510 V CB -0.860 30.996 31.823 0.054 0.000 0.667 510 V HN 0.514 nan 8.190 nan 0.000 0.457 511 A N 0.132 122.972 122.820 0.034 0.000 1.978 511 A HA -0.084 4.236 4.320 0.000 0.000 0.220 511 A C 2.281 179.878 177.584 0.022 0.000 1.170 511 A CA 2.063 54.115 52.037 0.026 0.000 0.636 511 A CB -1.395 17.619 19.000 0.024 0.000 0.810 511 A HN 0.682 nan 8.150 nan 0.000 0.448 512 G N 0.035 108.848 108.800 0.022 0.000 2.453 512 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 512 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 512 G C 1.538 176.449 174.900 0.017 0.000 1.201 512 G CA 1.091 46.201 45.100 0.017 0.000 0.784 512 G HN 0.449 nan 8.290 nan 0.000 0.545 513 L N -0.213 121.022 121.223 0.020 0.000 2.042 513 L HA -0.100 4.240 4.340 0.000 0.000 0.210 513 L C 3.099 179.980 176.870 0.018 0.000 1.076 513 L CA 1.184 56.035 54.840 0.019 0.000 0.749 513 L CB -0.346 41.726 42.059 0.021 0.000 0.893 513 L HN 0.212 nan 8.230 nan 0.000 0.432 514 M N -0.706 118.906 119.600 0.020 0.000 2.117 514 M HA -0.228 4.253 4.480 0.000 0.000 0.262 514 M C 2.309 178.620 176.300 0.018 0.000 1.065 514 M CA 1.852 57.163 55.300 0.019 0.000 1.114 514 M CB -0.261 32.351 32.600 0.021 0.000 1.361 514 M HN 0.215 nan 8.290 nan 0.000 0.408 515 I N -0.267 120.313 120.570 0.017 0.000 2.493 515 I HA -0.225 3.945 4.170 0.000 0.000 0.254 515 I C 2.044 178.170 176.117 0.016 0.000 1.160 515 I CA 1.450 62.759 61.300 0.016 0.000 1.445 515 I CB -0.270 37.738 38.000 0.015 0.000 1.086 515 I HN 0.406 nan 8.210 nan 0.000 0.433 516 T N -3.204 111.360 114.554 0.016 0.000 3.107 516 T HA 0.086 4.436 4.350 0.000 0.000 0.249 516 T C 0.870 175.581 174.700 0.019 0.000 1.096 516 T CA -0.124 61.986 62.100 0.017 0.000 1.012 516 T CB -0.610 68.267 68.868 0.015 0.000 0.977 516 T HN 0.051 nan 8.240 nan 0.000 0.527 517 T N 2.859 117.424 114.554 0.018 0.000 2.932 517 T HA 0.162 4.512 4.350 0.000 0.000 0.312 517 T C 0.686 175.399 174.700 0.022 0.000 1.071 517 T CA -0.176 61.935 62.100 0.017 0.000 1.128 517 T CB 0.877 69.754 68.868 0.015 0.000 0.984 517 T HN 0.158 nan 8.240 nan 0.000 0.549 518 E N -0.379 119.835 120.200 0.024 0.000 2.639 518 E HA 0.209 4.559 4.350 0.000 0.000 0.225 518 E C -0.319 176.299 176.600 0.030 0.000 0.921 518 E CA -0.028 56.400 56.400 0.046 0.000 1.184 518 E CB 0.921 30.664 29.700 0.071 0.000 1.160 518 E HN 0.567 nan 8.360 nan 0.000 0.547 519 C N 0.653 119.923 119.300 -0.051 0.000 3.090 519 C HA 0.647 5.107 4.460 0.000 0.000 0.347 519 C C -1.449 173.449 174.990 -0.154 0.000 1.147 519 C CA -0.485 58.397 59.018 -0.225 0.000 1.305 519 C CB 0.729 28.269 27.740 -0.334 0.000 1.692 519 C HN 0.167 nan 8.230 nan 0.000 0.506 520 M N 4.926 124.436 119.600 -0.150 0.000 2.259 520 M HA 0.558 5.038 4.480 0.000 0.000 0.304 520 M C -0.974 175.390 176.300 0.108 0.000 1.019 520 M CA -0.438 54.893 55.300 0.050 0.000 0.922 520 M CB 1.960 34.717 32.600 0.262 0.000 1.600 520 M HN 0.449 nan 8.290 nan 0.000 0.433 521 V N 1.923 121.841 119.914 0.007 0.000 2.435 521 V HA 0.771 4.891 4.120 0.000 0.000 0.290 521 V C -0.086 175.931 176.094 -0.129 0.000 1.030 521 V CA -0.387 61.900 62.300 -0.021 0.000 0.881 521 V CB 1.752 33.549 31.823 -0.042 0.000 0.983 521 V HN 0.916 nan 8.190 nan 0.000 0.445 522 T N 1.788 116.240 114.554 -0.170 0.000 2.754 522 T HA 0.338 4.688 4.350 0.000 0.000 0.296 522 T C -1.568 173.047 174.700 -0.143 0.000 1.205 522 T CA -0.593 61.340 62.100 -0.278 0.000 1.009 522 T CB 1.992 70.462 68.868 -0.664 0.000 1.368 522 T HN 0.697 nan 8.240 nan 0.000 0.509 523 D N 1.390 121.709 120.400 -0.135 0.000 2.283 523 D HA 0.376 5.016 4.640 0.000 0.000 0.248 523 D C -0.199 176.073 176.300 -0.047 0.000 1.072 523 D CA -0.241 53.718 54.000 -0.068 0.000 0.929 523 D CB 1.218 41.983 40.800 -0.059 0.000 1.182 523 D HN 0.241 nan 8.370 nan 0.000 0.433 524 L N 2.784 124.001 121.223 -0.009 0.000 2.416 524 L HA 0.177 4.518 4.340 0.000 0.000 0.272 524 L C -1.503 175.369 176.870 0.003 0.000 1.161 524 L CA -0.726 54.122 54.840 0.013 0.000 0.845 524 L CB -0.427 41.645 42.059 0.021 0.000 1.119 524 L HN 0.266 nan 8.230 nan 0.000 0.464 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.105 63.100 0.008 0.000 0.800 525 P CB 0.000 31.712 31.700 0.021 0.000 0.726