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 1gru_1_E 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 QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK 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 0.000 177.576 177.584 -0.013 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 2 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 3 A N 1.738 124.553 122.820 -0.009 0.000 2.565 3 A HA 0.494 4.814 4.320 -0.000 0.000 0.237 3 A C 0.407 177.986 177.584 -0.008 0.000 1.053 3 A CA 0.504 52.539 52.037 -0.002 0.000 0.755 3 A CB -0.128 18.874 19.000 0.002 0.000 0.980 3 A HN 0.646 nan 8.150 nan 0.000 0.506 4 K N 0.835 121.236 120.400 0.000 0.000 2.267 4 K HA 0.535 4.855 4.320 -0.000 0.000 0.236 4 K C -1.021 175.593 176.600 0.023 0.000 1.030 4 K CA -0.617 55.668 56.287 -0.003 0.000 0.930 4 K CB 0.988 33.487 32.500 -0.001 0.000 1.182 4 K HN 0.714 nan 8.250 nan 0.000 0.474 5 D N 0.824 121.248 120.400 0.040 0.000 2.476 5 D HA 0.220 4.860 4.640 -0.000 0.000 0.251 5 D C -1.245 175.207 176.300 0.254 0.000 1.291 5 D CA -0.555 53.526 54.000 0.135 0.000 0.939 5 D CB 0.817 41.691 40.800 0.124 0.000 1.221 5 D HN 0.253 nan 8.370 nan 0.000 0.567 6 V N 1.009 121.014 119.914 0.151 0.000 2.539 6 V HA 0.711 4.831 4.120 -0.000 0.000 0.292 6 V C -0.301 175.744 176.094 -0.082 0.000 1.045 6 V CA -0.431 61.876 62.300 0.012 0.000 0.945 6 V CB 1.522 33.252 31.823 -0.156 0.000 0.993 6 V HN 0.352 nan 8.190 nan 0.000 0.464 7 K N 3.640 123.849 120.400 -0.317 0.000 2.427 7 K HA 0.696 5.016 4.320 -0.000 0.000 0.252 7 K C -1.681 174.668 176.600 -0.418 0.000 0.931 7 K CA -0.353 55.717 56.287 -0.362 0.000 0.793 7 K CB 2.263 34.309 32.500 -0.756 0.000 1.211 7 K HN 0.666 nan 8.250 nan 0.000 0.426 8 F N 0.118 119.997 119.950 -0.118 0.000 2.594 8 F HA 0.502 5.029 4.527 -0.000 0.000 0.335 8 F C 1.413 177.163 175.800 -0.083 0.000 1.058 8 F CA -0.133 57.821 58.000 -0.077 0.000 0.981 8 F CB 0.868 39.841 39.000 -0.046 0.000 1.289 8 F HN 0.797 nan 8.300 nan 0.000 0.490 9 G N 1.354 110.254 108.800 0.166 0.000 2.596 9 G HA2 -0.508 3.452 3.960 -0.000 0.000 0.334 9 G HA3 -0.508 3.452 3.960 -0.000 0.000 0.334 9 G C 1.046 175.955 174.900 0.014 0.000 1.351 9 G CA 1.163 46.304 45.100 0.068 0.000 0.965 9 G HN 0.926 nan 8.290 nan 0.000 0.533 10 N N 0.444 119.147 118.700 0.006 0.000 2.049 10 N HA -0.170 4.570 4.740 -0.000 0.000 0.198 10 N C 1.775 177.265 175.510 -0.033 0.000 1.030 10 N CA 2.815 55.858 53.050 -0.011 0.000 0.870 10 N CB -0.377 38.105 38.487 -0.009 0.000 1.045 10 N HN 0.571 nan 8.380 nan 0.000 0.434 11 D N 0.034 120.409 120.400 -0.041 0.000 2.137 11 D HA -0.207 4.433 4.640 -0.000 0.000 0.189 11 D C 1.934 178.152 176.300 -0.137 0.000 0.998 11 D CA 1.855 55.807 54.000 -0.080 0.000 0.839 11 D CB -1.087 39.659 40.800 -0.090 0.000 0.962 11 D HN 0.464 nan 8.370 nan 0.000 0.446 12 A N 1.285 123.995 122.820 -0.184 0.000 1.870 12 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 12 A C 2.172 179.679 177.584 -0.128 0.000 1.224 12 A CA 2.507 54.391 52.037 -0.255 0.000 0.650 12 A CB -0.821 18.052 19.000 -0.211 0.000 0.836 12 A HN 0.182 nan 8.150 nan 0.000 0.454 13 R N -0.971 119.488 120.500 -0.068 0.000 2.136 13 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 13 R C 2.093 178.379 176.300 -0.024 0.000 1.131 13 R CA 1.896 57.977 56.100 -0.031 0.000 0.937 13 R CB -1.117 29.173 30.300 -0.017 0.000 0.863 13 R HN 0.425 nan 8.270 nan 0.000 0.435 14 V N 1.823 121.719 119.914 -0.029 0.000 2.231 14 V HA -0.340 3.780 4.120 -0.000 0.000 0.250 14 V C 2.441 178.530 176.094 -0.008 0.000 1.058 14 V CA 1.892 64.181 62.300 -0.018 0.000 1.022 14 V CB -0.522 31.288 31.823 -0.022 0.000 0.640 14 V HN 0.313 nan 8.190 nan 0.000 0.445 15 K N -0.585 119.803 120.400 -0.021 0.000 2.015 15 K HA -0.266 4.054 4.320 -0.000 0.000 0.216 15 K C 2.181 178.807 176.600 0.043 0.000 1.052 15 K CA 2.310 58.609 56.287 0.019 0.000 0.937 15 K CB -0.772 31.736 32.500 0.013 0.000 0.719 15 K HN 0.486 nan 8.250 nan 0.000 0.446 16 M N 0.725 120.346 119.600 0.035 0.000 2.108 16 M HA -0.246 4.234 4.480 -0.000 0.000 0.257 16 M C 2.139 178.458 176.300 0.031 0.000 1.071 16 M CA 1.541 56.868 55.300 0.045 0.000 1.093 16 M CB -0.152 32.466 32.600 0.029 0.000 1.345 16 M HN 0.120 nan 8.290 nan 0.000 0.403 17 L N 0.612 121.846 121.223 0.018 0.000 2.027 17 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 17 L C 2.298 179.178 176.870 0.016 0.000 1.074 17 L CA 1.876 56.725 54.840 0.014 0.000 0.745 17 L CB -0.777 41.287 42.059 0.008 0.000 0.898 17 L HN 0.277 nan 8.230 nan 0.000 0.433 18 R N -0.369 120.142 120.500 0.018 0.000 2.096 18 R HA -0.147 4.193 4.340 -0.000 0.000 0.240 18 R C 2.234 178.547 176.300 0.022 0.000 1.139 18 R CA 1.320 57.431 56.100 0.019 0.000 0.952 18 R CB -1.341 28.973 30.300 0.023 0.000 0.854 18 R HN 0.577 nan 8.270 nan 0.000 0.436 19 G N 1.142 109.960 108.800 0.030 0.000 2.491 19 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 19 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 19 G C 1.546 176.457 174.900 0.019 0.000 1.180 19 G CA 1.223 46.340 45.100 0.029 0.000 0.774 19 G HN 0.148 nan 8.290 nan 0.000 0.562 20 V N 1.567 121.492 119.914 0.019 0.000 2.231 20 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 20 V C 2.511 178.612 176.094 0.011 0.000 1.054 20 V CA 2.348 64.656 62.300 0.014 0.000 1.015 20 V CB -1.078 30.753 31.823 0.014 0.000 0.638 20 V HN 0.502 nan 8.190 nan 0.000 0.444 21 N N 0.052 118.758 118.700 0.010 0.000 2.049 21 N HA -0.232 4.508 4.740 -0.000 0.000 0.198 21 N C 1.747 177.260 175.510 0.006 0.000 1.030 21 N CA 1.815 54.870 53.050 0.008 0.000 0.870 21 N CB -0.421 38.071 38.487 0.008 0.000 1.045 21 N HN 0.336 nan 8.380 nan 0.000 0.434 22 V N 2.189 122.107 119.914 0.007 0.000 2.220 22 V HA -0.269 3.851 4.120 -0.000 0.000 0.250 22 V C 2.332 178.428 176.094 0.003 0.000 1.056 22 V CA 1.619 63.922 62.300 0.005 0.000 1.016 22 V CB -0.888 30.939 31.823 0.007 0.000 0.639 22 V HN 0.390 nan 8.190 nan 0.000 0.446 23 L N 0.536 121.762 121.223 0.004 0.000 1.951 23 L HA -0.250 4.090 4.340 -0.000 0.000 0.222 23 L C 2.601 179.472 176.870 0.001 0.000 1.078 23 L CA 3.080 57.922 54.840 0.002 0.000 0.778 23 L CB -1.719 40.342 42.059 0.003 0.000 0.893 23 L HN 0.378 nan 8.230 nan 0.000 0.436 24 A N 0.094 122.916 122.820 0.003 0.000 1.863 24 A HA -0.337 3.983 4.320 -0.000 0.000 0.218 24 A C 1.894 179.479 177.584 0.001 0.000 1.233 24 A CA 2.507 54.546 52.037 0.003 0.000 0.655 24 A CB -1.295 17.708 19.000 0.005 0.000 0.839 24 A HN 0.629 nan 8.150 nan 0.000 0.454 25 D N -0.242 120.159 120.400 0.001 0.000 2.172 25 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 25 D C 2.008 178.307 176.300 -0.002 0.000 0.999 25 D CA 1.725 55.725 54.000 -0.000 0.000 0.856 25 D CB -0.455 40.345 40.800 -0.000 0.000 0.934 25 D HN 0.522 nan 8.370 nan 0.000 0.453 26 A N -0.095 122.724 122.820 -0.002 0.000 2.066 26 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 26 A C 2.235 179.816 177.584 -0.005 0.000 1.157 26 A CA 0.735 52.769 52.037 -0.004 0.000 0.670 26 A CB 0.041 19.038 19.000 -0.005 0.000 0.804 26 A HN 0.190 nan 8.150 nan 0.000 0.453 27 V N -0.535 119.377 119.914 -0.003 0.000 3.307 27 V HA -0.067 4.053 4.120 -0.000 0.000 0.253 27 V C 2.046 178.138 176.094 -0.003 0.000 1.149 27 V CA 1.068 63.366 62.300 -0.003 0.000 1.112 27 V CB -0.299 31.522 31.823 -0.002 0.000 0.777 27 V HN 0.448 nan 8.190 nan 0.000 0.464 28 K N 1.351 121.750 120.400 -0.002 0.000 2.001 28 K HA -0.206 4.114 4.320 -0.000 0.000 0.214 28 K C 2.215 178.814 176.600 -0.003 0.000 1.050 28 K CA 2.045 58.331 56.287 -0.002 0.000 0.934 28 K CB -0.961 31.538 32.500 -0.002 0.000 0.718 28 K HN 0.481 nan 8.250 nan 0.000 0.443 29 V N 0.662 120.573 119.914 -0.004 0.000 2.402 29 V HA -0.282 3.838 4.120 -0.000 0.000 0.264 29 V C 1.845 177.936 176.094 -0.005 0.000 1.112 29 V CA 2.425 64.722 62.300 -0.005 0.000 1.110 29 V CB -1.869 29.951 31.823 -0.006 0.000 0.689 29 V HN 0.528 nan 8.190 nan 0.000 0.459 30 T N -2.236 112.315 114.554 -0.005 0.000 3.284 30 T HA 0.569 4.919 4.350 -0.000 0.000 0.249 30 T C -0.257 174.440 174.700 -0.004 0.000 0.944 30 T CA -0.289 61.808 62.100 -0.005 0.000 0.919 30 T CB -0.035 68.829 68.868 -0.007 0.000 1.089 30 T HN 0.428 nan 8.240 nan 0.000 0.576 31 L N 1.732 122.953 121.223 -0.003 0.000 2.307 31 L HA 0.775 5.115 4.340 -0.000 0.000 0.284 31 L C 0.481 177.351 176.870 -0.001 0.000 1.023 31 L CA 1.002 55.841 54.840 -0.001 0.000 0.810 31 L CB 0.707 42.766 42.059 -0.000 0.000 1.231 31 L HN 0.668 nan 8.230 nan 0.000 0.423 32 G N 4.776 113.575 108.800 -0.001 0.000 2.757 32 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.638 32 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.638 32 G C -2.295 172.603 174.900 -0.004 0.000 1.344 32 G CA -0.282 44.817 45.100 -0.001 0.000 0.855 32 G HN 0.557 nan 8.290 nan 0.000 0.537 33 P HA -0.052 nan 4.420 nan 0.000 0.217 33 P C 1.016 178.311 177.300 -0.007 0.000 1.150 33 P CA 1.487 64.581 63.100 -0.010 0.000 0.832 33 P CB 0.064 31.753 31.700 -0.018 0.000 0.787 34 K N 0.510 120.908 120.400 -0.003 0.000 2.627 34 K HA 0.220 4.540 4.320 -0.000 0.000 0.212 34 K C 1.062 177.661 176.600 -0.001 0.000 1.041 34 K CA -0.324 55.963 56.287 -0.001 0.000 1.205 34 K CB -0.073 32.430 32.500 0.005 0.000 0.936 34 K HN 0.105 nan 8.250 nan 0.000 0.489 35 G N 0.934 109.732 108.800 -0.003 0.000 2.503 35 G HA2 0.195 4.155 3.960 -0.000 0.000 0.257 35 G HA3 0.195 4.155 3.960 -0.000 0.000 0.257 35 G C -0.204 174.693 174.900 -0.005 0.000 1.214 35 G CA -0.443 44.654 45.100 -0.004 0.000 0.839 35 G HN 0.211 nan 8.290 nan 0.000 0.559 36 R N 0.255 120.752 120.500 -0.005 0.000 2.875 36 R HA 0.363 4.703 4.340 -0.000 0.000 0.251 36 R C -0.421 175.875 176.300 -0.008 0.000 1.123 36 R CA -0.975 55.121 56.100 -0.006 0.000 1.064 36 R CB 1.136 31.433 30.300 -0.006 0.000 1.205 36 R HN 0.478 nan 8.270 nan 0.000 0.503 37 N N -0.280 118.415 118.700 -0.009 0.000 2.477 37 N HA 0.440 5.180 4.740 -0.000 0.000 0.284 37 N C -0.947 174.556 175.510 -0.012 0.000 1.182 37 N CA -0.414 52.630 53.050 -0.010 0.000 0.949 37 N CB 1.869 40.349 38.487 -0.011 0.000 1.204 37 N HN 0.110 nan 8.380 nan 0.000 0.526 38 V N 0.488 120.394 119.914 -0.014 0.000 2.914 38 V HA 0.485 4.605 4.120 -0.000 0.000 0.314 38 V C -0.313 175.769 176.094 -0.021 0.000 1.084 38 V CA -0.829 61.461 62.300 -0.016 0.000 0.963 38 V CB 2.313 34.127 31.823 -0.015 0.000 1.025 38 V HN 0.290 nan 8.190 nan 0.000 0.432 39 V N 4.353 124.251 119.914 -0.025 0.000 2.409 39 V HA 0.473 4.593 4.120 -0.000 0.000 0.291 39 V C -0.396 175.672 176.094 -0.043 0.000 1.020 39 V CA -0.445 61.834 62.300 -0.034 0.000 0.848 39 V CB 1.486 33.288 31.823 -0.035 0.000 0.990 39 V HN 0.604 nan 8.190 nan 0.000 0.430 40 L N 3.697 124.889 121.223 -0.052 0.000 2.272 40 L HA 0.501 4.841 4.340 -0.000 0.000 0.289 40 L C 0.119 176.920 176.870 -0.114 0.000 1.032 40 L CA -0.420 54.379 54.840 -0.068 0.000 0.810 40 L CB 1.372 43.401 42.059 -0.050 0.000 1.205 40 L HN 0.590 nan 8.230 nan 0.000 0.422 41 D N 3.413 123.734 120.400 -0.132 0.000 2.360 41 D HA 0.279 4.919 4.640 -0.000 0.000 0.242 41 D C -0.715 175.374 176.300 -0.352 0.000 1.184 41 D CA 0.235 54.124 54.000 -0.186 0.000 0.930 41 D CB 0.796 41.511 40.800 -0.142 0.000 1.161 41 D HN 0.385 nan 8.370 nan 0.000 0.447 42 K N 0.458 120.575 120.400 -0.472 0.000 2.616 42 K HA 0.149 4.469 4.320 -0.000 0.000 0.255 42 K C 0.332 176.530 176.600 -0.670 0.000 0.995 42 K CA -0.414 55.252 56.287 -1.034 0.000 0.860 42 K CB 1.662 33.461 32.500 -1.168 0.000 1.264 42 K HN 0.408 nan 8.250 nan 0.000 0.451 43 S N 2.282 117.674 115.700 -0.513 0.000 2.399 43 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 43 S C 1.602 176.280 174.600 0.129 0.000 1.022 43 S CA 0.824 59.000 58.200 -0.041 0.000 0.983 43 S CB -0.511 62.776 63.200 0.146 0.000 0.803 43 S HN 0.458 nan 8.310 nan 0.000 0.480 44 F N 3.017 122.962 119.950 -0.008 0.000 2.036 44 F HA 0.231 4.758 4.527 -0.000 0.000 0.303 44 F C 2.261 178.057 175.800 -0.007 0.000 1.294 44 F CA 0.284 58.279 58.000 -0.008 0.000 1.210 44 F CB -1.729 37.266 39.000 -0.009 0.000 0.937 44 F HN 0.421 nan 8.300 nan 0.000 0.538 45 G N -1.301 107.602 108.800 0.172 0.000 3.310 45 G HA2 0.579 4.539 3.960 -0.000 0.000 0.176 45 G HA3 0.579 4.539 3.960 -0.000 0.000 0.176 45 G C -0.699 174.190 174.900 -0.018 0.000 1.307 45 G CA -0.016 45.123 45.100 0.063 0.000 0.935 45 G HN 0.605 nan 8.290 nan 0.000 0.628 46 A N 0.125 122.934 122.820 -0.018 0.000 2.304 46 A HA 0.713 5.033 4.320 -0.000 0.000 0.271 46 A C -2.242 175.296 177.584 -0.076 0.000 1.091 46 A CA -0.844 51.168 52.037 -0.042 0.000 0.812 46 A CB 0.038 19.024 19.000 -0.022 0.000 1.056 46 A HN 0.367 nan 8.150 nan 0.000 0.489 47 P HA 0.236 nan 4.420 nan 0.000 0.270 47 P C -0.273 176.986 177.300 -0.068 0.000 1.223 47 P CA 0.181 63.220 63.100 -0.102 0.000 0.785 47 P CB 0.496 32.146 31.700 -0.083 0.000 0.923 48 T N 2.028 116.540 114.554 -0.070 0.000 2.867 48 T HA 0.561 4.911 4.350 -0.000 0.000 0.282 48 T C -0.014 174.666 174.700 -0.033 0.000 1.000 48 T CA -0.274 61.803 62.100 -0.039 0.000 1.042 48 T CB 0.137 68.988 68.868 -0.028 0.000 0.973 48 T HN 0.161 nan 8.240 nan 0.000 0.465 49 I N 2.647 123.204 120.570 -0.021 0.000 2.411 49 I HA 0.471 4.641 4.170 -0.000 0.000 0.284 49 I C 0.230 176.339 176.117 -0.013 0.000 1.012 49 I CA -0.508 60.781 61.300 -0.018 0.000 1.119 49 I CB 1.832 39.822 38.000 -0.016 0.000 1.261 49 I HN 0.489 nan 8.210 nan 0.000 0.448 50 T N 4.000 118.546 114.554 -0.014 0.000 2.841 50 T HA 0.377 4.727 4.350 -0.000 0.000 0.296 50 T C -0.136 174.557 174.700 -0.011 0.000 1.166 50 T CA -0.507 61.587 62.100 -0.011 0.000 1.007 50 T CB 2.120 70.982 68.868 -0.011 0.000 1.253 50 T HN 0.709 nan 8.240 nan 0.000 0.511 51 K N 1.000 121.393 120.400 -0.011 0.000 2.469 51 K HA 0.214 4.534 4.320 -0.000 0.000 0.204 51 K C -0.514 176.079 176.600 -0.012 0.000 1.047 51 K CA -0.255 56.026 56.287 -0.010 0.000 1.072 51 K CB 0.403 32.898 32.500 -0.009 0.000 0.863 51 K HN 0.467 nan 8.250 nan 0.000 0.530 52 D N 0.178 120.569 120.400 -0.014 0.000 2.365 52 D HA 0.128 4.768 4.640 -0.000 0.000 0.237 52 D C 1.166 177.456 176.300 -0.017 0.000 1.190 52 D CA 0.031 54.019 54.000 -0.019 0.000 0.867 52 D CB 1.248 42.034 40.800 -0.024 0.000 1.050 52 D HN 0.308 nan 8.370 nan 0.000 0.491 53 G N 2.910 111.702 108.800 -0.014 0.000 2.574 53 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 53 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 53 G C 1.514 176.407 174.900 -0.013 0.000 1.173 53 G CA 1.001 46.094 45.100 -0.011 0.000 0.772 53 G HN 0.492 nan 8.290 nan 0.000 0.585 54 V N 0.552 120.456 119.914 -0.018 0.000 2.358 54 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 54 V C 2.977 179.060 176.094 -0.017 0.000 1.047 54 V CA 2.799 65.087 62.300 -0.020 0.000 1.035 54 V CB -0.472 31.333 31.823 -0.030 0.000 0.658 54 V HN 0.375 nan 8.190 nan 0.000 0.452 55 S N -0.324 115.366 115.700 -0.017 0.000 2.374 55 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 55 S C 1.828 176.425 174.600 -0.006 0.000 1.037 55 S CA 1.782 59.976 58.200 -0.010 0.000 1.024 55 S CB -0.375 62.819 63.200 -0.010 0.000 0.861 55 S HN 0.502 nan 8.310 nan 0.000 0.456 56 V N 1.980 121.888 119.914 -0.009 0.000 2.223 56 V HA -0.226 3.894 4.120 -0.000 0.000 0.244 56 V C 2.650 178.740 176.094 -0.007 0.000 1.045 56 V CA 1.710 64.005 62.300 -0.008 0.000 1.000 56 V CB -1.436 30.381 31.823 -0.009 0.000 0.635 56 V HN 0.546 nan 8.190 nan 0.000 0.445 57 A N 0.322 123.137 122.820 -0.008 0.000 1.893 57 A HA -0.407 3.913 4.320 -0.000 0.000 0.222 57 A C 2.243 179.823 177.584 -0.006 0.000 1.309 57 A CA 3.057 55.090 52.037 -0.007 0.000 0.681 57 A CB -0.902 18.092 19.000 -0.010 0.000 0.842 57 A HN 0.581 nan 8.150 nan 0.000 0.468 58 R N -0.895 119.601 120.500 -0.006 0.000 2.140 58 R HA -0.183 4.157 4.340 -0.000 0.000 0.250 58 R C 1.918 178.221 176.300 0.005 0.000 1.150 58 R CA 1.532 57.631 56.100 -0.002 0.000 0.966 58 R CB -0.442 29.858 30.300 -0.000 0.000 0.869 58 R HN 0.563 nan 8.270 nan 0.000 0.445 59 E N 0.389 120.593 120.200 0.007 0.000 2.338 59 E HA -0.055 4.295 4.350 -0.000 0.000 0.197 59 E C 0.467 177.068 176.600 0.002 0.000 1.007 59 E CA 0.484 56.889 56.400 0.009 0.000 0.849 59 E CB 0.051 29.752 29.700 0.001 0.000 0.774 59 E HN 0.235 nan 8.360 nan 0.000 0.506 60 I N 1.797 122.366 120.570 -0.001 0.000 2.396 60 I HA 0.158 4.328 4.170 -0.000 0.000 0.289 60 I C 0.395 176.511 176.117 -0.003 0.000 1.056 60 I CA 0.097 61.395 61.300 -0.003 0.000 1.365 60 I CB 0.301 38.299 38.000 -0.003 0.000 1.407 60 I HN -0.078 nan 8.210 nan 0.000 0.509 61 E N 5.913 126.111 120.200 -0.004 0.000 2.291 61 E HA 0.461 4.811 4.350 -0.000 0.000 0.276 61 E C -1.820 174.776 176.600 -0.007 0.000 0.896 61 E CA -0.710 55.686 56.400 -0.006 0.000 0.774 61 E CB 1.992 31.688 29.700 -0.006 0.000 1.227 61 E HN 0.239 nan 8.360 nan 0.000 0.413 62 L N 3.349 124.567 121.223 -0.007 0.000 2.334 62 L HA 0.302 4.642 4.340 -0.000 0.000 0.275 62 L C 1.451 178.313 176.870 -0.012 0.000 1.036 62 L CA 0.174 55.011 54.840 -0.005 0.000 0.807 62 L CB 1.277 43.338 42.059 0.004 0.000 1.231 62 L HN 0.776 nan 8.230 nan 0.000 0.438 63 E N 0.609 120.804 120.200 -0.008 0.000 2.047 63 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 63 E C -0.163 176.425 176.600 -0.019 0.000 0.987 63 E CA 0.659 57.051 56.400 -0.013 0.000 0.799 63 E CB 0.216 29.913 29.700 -0.006 0.000 0.752 63 E HN 0.773 nan 8.360 nan 0.000 0.449 64 D N 0.616 121.016 120.400 -0.000 0.000 2.389 64 D HA -0.067 4.573 4.640 -0.000 0.000 0.263 64 D C 0.944 177.225 176.300 -0.031 0.000 1.255 64 D CA 0.001 54.009 54.000 0.012 0.000 0.914 64 D CB 0.646 41.484 40.800 0.062 0.000 1.116 64 D HN -0.071 nan 8.370 nan 0.000 0.502 65 K N 3.298 123.621 120.400 -0.128 0.000 2.089 65 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 65 K C 1.580 178.023 176.600 -0.262 0.000 1.048 65 K CA 1.436 57.563 56.287 -0.268 0.000 0.926 65 K CB -0.405 31.805 32.500 -0.483 0.000 0.714 65 K HN 0.534 nan 8.250 nan 0.000 0.448 66 F N 1.203 121.144 119.950 -0.016 0.000 2.118 66 F HA -0.028 4.498 4.527 -0.000 0.000 0.293 66 F C 2.454 178.246 175.800 -0.014 0.000 1.102 66 F CA 0.889 58.878 58.000 -0.018 0.000 1.247 66 F CB -0.676 38.313 39.000 -0.018 0.000 1.017 66 F HN 0.097 nan 8.300 nan 0.000 0.475 67 E N 0.185 120.499 120.200 0.190 0.000 2.097 67 E HA -0.304 4.046 4.350 -0.000 0.000 0.196 67 E C 1.889 178.525 176.600 0.060 0.000 1.000 67 E CA 1.545 58.006 56.400 0.101 0.000 0.804 67 E CB -0.373 29.370 29.700 0.071 0.000 0.740 67 E HN 0.319 nan 8.360 nan 0.000 0.454 68 N N 0.448 119.168 118.700 0.033 0.000 2.104 68 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 68 N C 1.741 177.255 175.510 0.007 0.000 1.024 68 N CA 1.475 54.527 53.050 0.004 0.000 0.853 68 N CB -0.021 38.450 38.487 -0.027 0.000 1.008 68 N HN 0.086 nan 8.380 nan 0.000 0.424 69 M N -0.544 119.064 119.600 0.015 0.000 2.073 69 M HA -0.097 4.383 4.480 -0.000 0.000 0.258 69 M C 2.275 178.593 176.300 0.029 0.000 1.070 69 M CA 1.912 57.224 55.300 0.020 0.000 1.103 69 M CB -0.917 31.712 32.600 0.048 0.000 1.321 69 M HN 0.369 nan 8.290 nan 0.000 0.405 70 G N -0.143 108.685 108.800 0.048 0.000 2.469 70 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 70 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 70 G C 1.607 176.520 174.900 0.021 0.000 1.150 70 G CA 1.188 46.309 45.100 0.035 0.000 0.763 70 G HN 0.569 nan 8.290 nan 0.000 0.561 71 A N -0.106 122.725 122.820 0.019 0.000 1.877 71 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 71 A C 2.347 179.933 177.584 0.003 0.000 1.186 71 A CA 1.841 53.883 52.037 0.010 0.000 0.620 71 A CB -0.378 18.627 19.000 0.008 0.000 0.822 71 A HN 0.304 nan 8.150 nan 0.000 0.443 72 Q N -0.826 118.974 119.800 0.000 0.000 2.364 72 Q HA -0.091 4.249 4.340 -0.000 0.000 0.209 72 Q C 1.969 177.965 176.000 -0.007 0.000 0.977 72 Q CA 1.194 56.993 55.803 -0.007 0.000 0.885 72 Q CB -0.326 28.405 28.738 -0.011 0.000 0.941 72 Q HN 0.791 nan 8.270 nan 0.000 0.464 73 M N -0.649 118.950 119.600 -0.001 0.000 2.224 73 M HA -0.105 4.375 4.480 -0.000 0.000 0.253 73 M C 2.272 178.571 176.300 -0.002 0.000 1.115 73 M CA 1.008 56.307 55.300 -0.001 0.000 1.168 73 M CB -0.568 32.035 32.600 0.006 0.000 1.288 73 M HN 0.024 nan 8.290 nan 0.000 0.446 74 V N -0.009 119.907 119.914 0.004 0.000 2.363 74 V HA -0.351 3.769 4.120 -0.000 0.000 0.254 74 V C 2.153 178.246 176.094 -0.002 0.000 1.074 74 V CA 2.420 64.723 62.300 0.005 0.000 1.069 74 V CB -1.548 30.281 31.823 0.009 0.000 0.659 74 V HN 0.553 nan 8.190 nan 0.000 0.455 75 K N 0.641 121.037 120.400 -0.006 0.000 2.127 75 K HA -0.327 3.993 4.320 -0.000 0.000 0.208 75 K C 2.290 178.875 176.600 -0.024 0.000 1.047 75 K CA 2.302 58.581 56.287 -0.013 0.000 0.927 75 K CB -0.268 32.224 32.500 -0.014 0.000 0.716 75 K HN 0.747 nan 8.250 nan 0.000 0.450 76 E N 0.190 120.372 120.200 -0.030 0.000 2.150 76 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 76 E C 1.916 178.471 176.600 -0.074 0.000 0.985 76 E CA 0.956 57.323 56.400 -0.055 0.000 0.814 76 E CB 0.075 29.742 29.700 -0.055 0.000 0.752 76 E HN 0.314 nan 8.360 nan 0.000 0.466 77 V N 0.382 120.274 119.914 -0.036 0.000 2.261 77 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 77 V C 2.256 178.343 176.094 -0.012 0.000 1.047 77 V CA 2.155 64.449 62.300 -0.011 0.000 1.015 77 V CB -0.690 31.160 31.823 0.046 0.000 0.642 77 V HN 0.319 nan 8.190 nan 0.000 0.446 78 A N -0.224 122.593 122.820 -0.006 0.000 1.948 78 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 78 A C 2.585 180.153 177.584 -0.027 0.000 1.177 78 A CA 2.812 54.847 52.037 -0.004 0.000 0.636 78 A CB -1.177 17.819 19.000 -0.007 0.000 0.815 78 A HN 0.774 nan 8.150 nan 0.000 0.449 79 S N -1.023 114.644 115.700 -0.054 0.000 2.329 79 S HA -0.149 4.321 4.470 -0.000 0.000 0.215 79 S C 2.215 176.742 174.600 -0.122 0.000 1.031 79 S CA 1.537 59.691 58.200 -0.077 0.000 0.985 79 S CB -0.326 62.827 63.200 -0.079 0.000 0.917 79 S HN 0.391 nan 8.310 nan 0.000 0.441 80 K N 1.575 121.841 120.400 -0.224 0.000 2.089 80 K HA -0.034 4.286 4.320 -0.000 0.000 0.210 80 K C 2.191 178.587 176.600 -0.340 0.000 1.048 80 K CA 1.596 57.622 56.287 -0.435 0.000 0.926 80 K CB -1.231 30.761 32.500 -0.848 0.000 0.714 80 K HN 0.447 nan 8.250 nan 0.000 0.448 81 A N 1.057 123.804 122.820 -0.122 0.000 1.986 81 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 81 A C 2.059 179.697 177.584 0.090 0.000 1.171 81 A CA 2.013 54.159 52.037 0.183 0.000 0.640 81 A CB -0.636 18.462 19.000 0.164 0.000 0.811 81 A HN 0.598 nan 8.150 nan 0.000 0.451 82 N N -0.920 117.781 118.700 0.003 0.000 2.250 82 N HA -0.131 4.609 4.740 -0.000 0.000 0.181 82 N C 0.907 176.413 175.510 -0.006 0.000 1.017 82 N CA 0.949 53.989 53.050 -0.017 0.000 0.866 82 N CB -0.046 38.414 38.487 -0.045 0.000 0.985 82 N HN 0.413 nan 8.380 nan 0.000 0.429 83 D N 1.019 121.409 120.400 -0.017 0.000 2.144 83 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 83 D C 1.852 178.187 176.300 0.058 0.000 0.978 83 D CA 0.775 54.776 54.000 0.002 0.000 0.833 83 D CB -0.217 40.560 40.800 -0.039 0.000 0.961 83 D HN 0.350 nan 8.370 nan 0.000 0.470 84 A N 1.197 124.081 122.820 0.106 0.000 1.841 84 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 84 A C 1.902 179.568 177.584 0.136 0.000 1.199 84 A CA 2.466 54.616 52.037 0.189 0.000 0.621 84 A CB -0.288 18.955 19.000 0.405 0.000 0.835 84 A HN 0.271 nan 8.150 nan 0.000 0.445 85 A N -2.438 120.455 122.820 0.122 0.000 2.568 85 A HA 0.497 4.817 4.320 -0.000 0.000 0.287 85 A C 1.198 178.833 177.584 0.085 0.000 0.967 85 A CA 0.836 52.941 52.037 0.113 0.000 1.004 85 A CB -0.752 18.302 19.000 0.090 0.000 1.233 85 A HN 2.025 nan 8.150 nan 0.000 0.513 86 G N 0.288 109.099 108.800 0.017 0.000 2.441 86 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.298 86 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.298 86 G C -0.144 174.672 174.900 -0.138 0.000 0.949 86 G CA 1.165 46.164 45.100 -0.168 0.000 1.072 86 G HN 0.880 nan 8.290 nan 0.000 0.512 87 D N -2.613 117.763 120.400 -0.039 0.000 2.926 87 D HA 0.491 5.131 4.640 -0.000 0.000 0.272 87 D C 0.862 177.168 176.300 0.010 0.000 1.172 87 D CA 1.187 55.175 54.000 -0.020 0.000 0.731 87 D CB 0.151 40.950 40.800 -0.003 0.000 1.282 87 D HN 1.325 nan 8.370 nan 0.000 0.430 88 G N 0.431 109.236 108.800 0.008 0.000 2.199 88 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.254 88 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.254 88 G C 1.140 176.053 174.900 0.022 0.000 0.982 88 G CA 1.674 46.784 45.100 0.018 0.000 0.632 88 G HN 1.085 nan 8.290 nan 0.000 0.529 89 T N -0.701 113.863 114.554 0.016 0.000 2.565 89 T HA -0.265 4.085 4.350 -0.000 0.000 0.265 89 T C 2.258 176.966 174.700 0.013 0.000 1.082 89 T CA 3.003 65.112 62.100 0.015 0.000 1.173 89 T CB -1.433 67.432 68.868 -0.005 0.000 0.864 89 T HN 0.619 nan 8.240 nan 0.000 0.425 90 T N 2.026 116.583 114.554 0.005 0.000 2.597 90 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 90 T C 2.270 176.976 174.700 0.010 0.000 1.053 90 T CA 2.224 64.326 62.100 0.004 0.000 1.165 90 T CB -1.445 67.424 68.868 0.000 0.000 0.863 90 T HN 0.615 nan 8.240 nan 0.000 0.427 91 T N 2.344 116.904 114.554 0.011 0.000 2.597 91 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 91 T C 2.369 177.081 174.700 0.019 0.000 1.053 91 T CA 1.669 63.776 62.100 0.013 0.000 1.165 91 T CB -0.979 67.897 68.868 0.013 0.000 0.863 91 T HN 0.506 nan 8.240 nan 0.000 0.427 92 A N 1.507 124.345 122.820 0.029 0.000 1.881 92 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 92 A C 2.579 180.184 177.584 0.036 0.000 1.215 92 A CA 2.801 54.864 52.037 0.043 0.000 0.648 92 A CB -1.673 17.371 19.000 0.073 0.000 0.832 92 A HN 0.538 nan 8.150 nan 0.000 0.455 93 T N -0.142 114.429 114.554 0.028 0.000 2.624 93 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 93 T C 1.861 176.571 174.700 0.017 0.000 1.041 93 T CA 2.014 64.126 62.100 0.021 0.000 1.159 93 T CB -0.862 68.014 68.868 0.013 0.000 0.863 93 T HN 0.210 nan 8.240 nan 0.000 0.434 94 V N 1.710 121.632 119.914 0.014 0.000 2.250 94 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 94 V C 2.545 178.646 176.094 0.012 0.000 1.065 94 V CA 1.895 64.201 62.300 0.010 0.000 1.039 94 V CB -0.895 30.933 31.823 0.008 0.000 0.647 94 V HN 0.458 nan 8.190 nan 0.000 0.446 95 L N -0.275 120.957 121.223 0.015 0.000 2.042 95 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 95 L C 2.718 179.599 176.870 0.017 0.000 1.076 95 L CA 1.645 56.495 54.840 0.015 0.000 0.749 95 L CB -0.873 41.197 42.059 0.018 0.000 0.893 95 L HN 0.406 nan 8.230 nan 0.000 0.432 96 A N 0.083 122.916 122.820 0.022 0.000 1.835 96 A HA -0.310 4.010 4.320 -0.000 0.000 0.215 96 A C 2.173 179.767 177.584 0.016 0.000 1.199 96 A CA 1.902 53.953 52.037 0.022 0.000 0.615 96 A CB -0.791 18.224 19.000 0.026 0.000 0.838 96 A HN 0.454 nan 8.150 nan 0.000 0.444 97 Q N 0.346 120.155 119.800 0.014 0.000 2.065 97 Q HA -0.241 4.099 4.340 -0.000 0.000 0.213 97 Q C 1.930 177.936 176.000 0.010 0.000 1.012 97 Q CA 3.388 59.198 55.803 0.011 0.000 0.876 97 Q CB -0.949 27.794 28.738 0.009 0.000 0.954 97 Q HN 0.602 nan 8.270 nan 0.000 0.413 98 A N 0.482 123.307 122.820 0.009 0.000 1.849 98 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 98 A C 2.302 179.892 177.584 0.009 0.000 1.202 98 A CA 1.962 54.004 52.037 0.008 0.000 0.629 98 A CB -1.080 17.924 19.000 0.007 0.000 0.834 98 A HN 0.552 nan 8.150 nan 0.000 0.447 99 I N -0.225 120.351 120.570 0.011 0.000 2.087 99 I HA -0.338 3.832 4.170 -0.000 0.000 0.240 99 I C 2.441 178.564 176.117 0.011 0.000 1.054 99 I CA 1.954 63.261 61.300 0.011 0.000 1.311 99 I CB -0.559 37.450 38.000 0.014 0.000 1.024 99 I HN 0.362 nan 8.210 nan 0.000 0.402 100 I N 0.297 120.874 120.570 0.012 0.000 2.151 100 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 100 I C 2.603 178.725 176.117 0.009 0.000 1.080 100 I CA 1.785 63.091 61.300 0.011 0.000 1.339 100 I CB -0.880 37.127 38.000 0.012 0.000 1.039 100 I HN 0.296 nan 8.210 nan 0.000 0.409 101 T N 0.410 114.968 114.554 0.008 0.000 2.570 101 T HA -0.223 4.127 4.350 -0.000 0.000 0.266 101 T C 1.844 176.547 174.700 0.005 0.000 1.071 101 T CA 1.656 63.760 62.100 0.006 0.000 1.172 101 T CB -0.305 68.566 68.868 0.005 0.000 0.864 101 T HN 0.305 nan 8.240 nan 0.000 0.421 102 E N 0.696 120.899 120.200 0.005 0.000 2.038 102 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 102 E C 2.546 179.150 176.600 0.005 0.000 1.000 102 E CA 1.407 57.810 56.400 0.005 0.000 0.803 102 E CB -1.185 28.518 29.700 0.005 0.000 0.750 102 E HN 0.565 nan 8.360 nan 0.000 0.448 103 G N 1.916 110.720 108.800 0.007 0.000 2.631 103 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 103 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 103 G C 1.771 176.675 174.900 0.006 0.000 1.214 103 G CA 1.396 46.500 45.100 0.007 0.000 0.785 103 G HN 0.224 nan 8.290 nan 0.000 0.596 104 L N 0.304 121.531 121.223 0.006 0.000 2.013 104 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 104 L C 2.858 179.730 176.870 0.003 0.000 1.073 104 L CA 1.960 56.802 54.840 0.005 0.000 0.753 104 L CB -0.521 41.541 42.059 0.004 0.000 0.890 104 L HN 0.280 nan 8.230 nan 0.000 0.432 105 K N 0.261 120.663 120.400 0.003 0.000 2.113 105 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 105 K C 2.003 178.605 176.600 0.002 0.000 1.047 105 K CA 1.586 57.874 56.287 0.002 0.000 0.928 105 K CB -0.065 32.436 32.500 0.002 0.000 0.716 105 K HN 0.340 nan 8.250 nan 0.000 0.446 106 A N 0.096 122.918 122.820 0.003 0.000 2.016 106 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 106 A C 2.044 179.630 177.584 0.004 0.000 1.162 106 A CA 0.815 52.854 52.037 0.004 0.000 0.662 106 A CB -0.025 18.977 19.000 0.004 0.000 0.812 106 A HN 0.152 nan 8.150 nan 0.000 0.450 107 V N -0.229 119.688 119.914 0.004 0.000 2.488 107 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 107 V C 2.971 179.067 176.094 0.004 0.000 1.046 107 V CA 1.599 63.902 62.300 0.005 0.000 1.053 107 V CB -1.061 30.765 31.823 0.006 0.000 0.679 107 V HN 0.549 nan 8.190 nan 0.000 0.458 108 A N 0.272 123.093 122.820 0.003 0.000 2.019 108 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 108 A C 2.338 179.922 177.584 0.001 0.000 1.164 108 A CA 1.812 53.850 52.037 0.001 0.000 0.644 108 A CB -0.591 18.410 19.000 0.000 0.000 0.805 108 A HN 0.566 nan 8.150 nan 0.000 0.449 109 A N -1.770 121.051 122.820 0.001 0.000 2.121 109 A HA 0.350 4.670 4.320 -0.000 0.000 0.218 109 A C 1.824 179.409 177.584 0.001 0.000 1.154 109 A CA 1.530 53.568 52.037 0.001 0.000 0.679 109 A CB -0.759 18.242 19.000 0.002 0.000 0.795 109 A HN 1.902 nan 8.150 nan 0.000 0.458 110 G N -2.181 106.620 108.800 0.002 0.000 2.141 110 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.164 110 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.164 110 G C 0.007 174.909 174.900 0.003 0.000 1.009 110 G CA 0.085 45.186 45.100 0.002 0.000 0.677 110 G HN 0.338 nan 8.290 nan 0.000 0.508 111 M N 0.315 119.917 119.600 0.004 0.000 2.342 111 M HA 0.353 4.833 4.480 -0.000 0.000 0.332 111 M C 0.577 176.881 176.300 0.006 0.000 1.166 111 M CA -0.845 54.458 55.300 0.004 0.000 1.086 111 M CB 0.949 33.552 32.600 0.005 0.000 1.541 111 M HN 0.187 nan 8.290 nan 0.000 0.462 112 N N 2.218 120.922 118.700 0.006 0.000 2.452 112 N HA 0.122 4.862 4.740 -0.000 0.000 0.266 112 N C -2.273 173.242 175.510 0.008 0.000 1.175 112 N CA -1.183 51.872 53.050 0.008 0.000 0.945 112 N CB 0.910 39.401 38.487 0.007 0.000 1.063 112 N HN 0.213 nan 8.380 nan 0.000 0.472 113 P HA -0.145 nan 4.420 nan 0.000 0.215 113 P C 1.367 178.674 177.300 0.011 0.000 1.157 113 P CA 1.031 64.137 63.100 0.010 0.000 0.863 113 P CB 0.073 31.780 31.700 0.012 0.000 0.787 114 M N -0.245 119.361 119.600 0.011 0.000 2.144 114 M HA -0.194 4.286 4.480 -0.000 0.000 0.260 114 M C 1.229 177.535 176.300 0.010 0.000 1.067 114 M CA 1.840 57.147 55.300 0.011 0.000 1.095 114 M CB -1.163 31.444 32.600 0.011 0.000 1.365 114 M HN -0.164 nan 8.290 nan 0.000 0.406 115 D N -0.717 119.688 120.400 0.009 0.000 2.162 115 D HA -0.066 4.574 4.640 -0.000 0.000 0.203 115 D C 2.119 178.423 176.300 0.008 0.000 0.967 115 D CA 1.078 55.082 54.000 0.008 0.000 0.840 115 D CB -0.245 40.559 40.800 0.007 0.000 0.972 115 D HN 0.380 nan 8.370 nan 0.000 0.482 116 L N 0.939 122.166 121.223 0.008 0.000 2.012 116 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 116 L C 2.579 179.454 176.870 0.009 0.000 1.073 116 L CA 1.300 56.145 54.840 0.008 0.000 0.748 116 L CB -0.439 41.625 42.059 0.008 0.000 0.891 116 L HN 0.008 nan 8.230 nan 0.000 0.431 117 K N 0.344 120.750 120.400 0.010 0.000 2.001 117 K HA -0.233 4.087 4.320 -0.000 0.000 0.214 117 K C 2.294 178.900 176.600 0.011 0.000 1.050 117 K CA 1.677 57.971 56.287 0.011 0.000 0.934 117 K CB -0.060 32.447 32.500 0.013 0.000 0.718 117 K HN 0.179 nan 8.250 nan 0.000 0.443 118 R N -0.387 120.119 120.500 0.010 0.000 2.097 118 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 118 R C 2.562 178.866 176.300 0.007 0.000 1.135 118 R CA 1.562 57.667 56.100 0.009 0.000 0.934 118 R CB -1.052 29.253 30.300 0.008 0.000 0.846 118 R HN 0.472 nan 8.270 nan 0.000 0.431 119 G N 1.758 110.562 108.800 0.007 0.000 2.556 119 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 119 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 119 G C 1.506 176.410 174.900 0.006 0.000 1.156 119 G CA 1.220 46.324 45.100 0.006 0.000 0.766 119 G HN 0.216 nan 8.290 nan 0.000 0.583 120 I N 0.691 121.266 120.570 0.007 0.000 2.133 120 I HA -0.133 4.037 4.170 -0.000 0.000 0.238 120 I C 2.473 178.594 176.117 0.007 0.000 1.074 120 I CA 1.369 62.673 61.300 0.008 0.000 1.342 120 I CB -0.398 37.608 38.000 0.010 0.000 1.053 120 I HN 0.089 nan 8.210 nan 0.000 0.404 121 D N 1.203 121.608 120.400 0.008 0.000 2.127 121 D HA -0.278 4.362 4.640 -0.000 0.000 0.190 121 D C 2.025 178.327 176.300 0.004 0.000 1.000 121 D CA 1.720 55.724 54.000 0.007 0.000 0.839 121 D CB -0.319 40.486 40.800 0.009 0.000 0.955 121 D HN 0.325 nan 8.370 nan 0.000 0.446 122 K N 0.930 121.333 120.400 0.004 0.000 1.991 122 K HA -0.176 4.144 4.320 -0.000 0.000 0.212 122 K C 2.205 178.805 176.600 0.001 0.000 1.049 122 K CA 1.645 57.934 56.287 0.003 0.000 0.932 122 K CB -0.250 32.252 32.500 0.004 0.000 0.717 122 K HN 0.022 nan 8.250 nan 0.000 0.441 123 A N 0.666 123.487 122.820 0.002 0.000 1.985 123 A HA -0.213 4.107 4.320 -0.000 0.000 0.223 123 A C 2.253 179.836 177.584 -0.000 0.000 1.189 123 A CA 2.261 54.300 52.037 0.002 0.000 0.658 123 A CB -0.880 18.122 19.000 0.003 0.000 0.820 123 A HN 0.254 nan 8.150 nan 0.000 0.464 124 V N -0.953 118.960 119.914 -0.002 0.000 2.255 124 V HA -0.193 3.927 4.120 -0.000 0.000 0.243 124 V C 2.684 178.772 176.094 -0.010 0.000 1.038 124 V CA 2.363 64.659 62.300 -0.006 0.000 1.008 124 V CB -1.326 30.493 31.823 -0.007 0.000 0.645 124 V HN 0.607 nan 8.190 nan 0.000 0.449 125 T N 0.698 115.247 114.554 -0.008 0.000 2.721 125 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 125 T C 1.970 176.665 174.700 -0.008 0.000 1.038 125 T CA 1.796 63.890 62.100 -0.009 0.000 1.145 125 T CB -0.469 68.396 68.868 -0.005 0.000 0.858 125 T HN 0.575 nan 8.240 nan 0.000 0.459 126 A N 1.500 124.317 122.820 -0.005 0.000 1.855 126 A HA 0.203 4.523 4.320 -0.000 0.000 0.215 126 A C 2.731 180.312 177.584 -0.004 0.000 1.191 126 A CA 1.816 53.851 52.037 -0.003 0.000 0.613 126 A CB -1.301 17.698 19.000 -0.001 0.000 0.829 126 A HN 0.513 nan 8.150 nan 0.000 0.442 127 A N -0.450 122.367 122.820 -0.005 0.000 1.917 127 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 127 A C 2.244 179.821 177.584 -0.010 0.000 1.182 127 A CA 2.086 54.120 52.037 -0.006 0.000 0.633 127 A CB -1.088 17.908 19.000 -0.007 0.000 0.819 127 A HN 0.447 nan 8.150 nan 0.000 0.448 128 V N 0.230 120.134 119.914 -0.016 0.000 2.255 128 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 128 V C 2.580 178.665 176.094 -0.015 0.000 1.051 128 V CA 2.171 64.458 62.300 -0.021 0.000 1.018 128 V CB -0.858 30.948 31.823 -0.029 0.000 0.641 128 V HN 0.527 nan 8.190 nan 0.000 0.445 129 E N -0.113 120.081 120.200 -0.011 0.000 2.070 129 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 129 E C 2.243 178.841 176.600 -0.005 0.000 1.004 129 E CA 1.223 57.619 56.400 -0.007 0.000 0.805 129 E CB -0.482 29.215 29.700 -0.004 0.000 0.744 129 E HN 0.575 nan 8.360 nan 0.000 0.451 130 E N 0.718 120.915 120.200 -0.003 0.000 2.086 130 E HA -0.210 4.140 4.350 -0.000 0.000 0.205 130 E C 2.399 178.998 176.600 -0.000 0.000 1.027 130 E CA 0.991 57.391 56.400 -0.000 0.000 0.830 130 E CB -0.511 29.190 29.700 0.001 0.000 0.751 130 E HN 0.319 nan 8.360 nan 0.000 0.456 131 L N 0.439 121.660 121.223 -0.004 0.000 1.976 131 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 131 L C 2.512 179.380 176.870 -0.003 0.000 1.071 131 L CA 1.455 56.293 54.840 -0.004 0.000 0.746 131 L CB -0.654 41.399 42.059 -0.010 0.000 0.890 131 L HN 0.077 nan 8.230 nan 0.000 0.432 132 K N 0.373 120.770 120.400 -0.006 0.000 2.228 132 K HA -0.233 4.087 4.320 -0.000 0.000 0.205 132 K C 2.166 178.765 176.600 -0.001 0.000 1.045 132 K CA 1.467 57.752 56.287 -0.005 0.000 0.931 132 K CB -0.353 32.143 32.500 -0.006 0.000 0.727 132 K HN 0.378 nan 8.250 nan 0.000 0.458 133 A N 1.117 123.937 122.820 0.000 0.000 1.841 133 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 133 A C 2.020 179.607 177.584 0.005 0.000 1.195 133 A CA 1.253 53.292 52.037 0.003 0.000 0.611 133 A CB -0.489 18.513 19.000 0.004 0.000 0.835 133 A HN 0.097 nan 8.150 nan 0.000 0.443 134 L N 0.421 121.647 121.223 0.006 0.000 2.131 134 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 134 L C 1.733 178.608 176.870 0.008 0.000 1.092 134 L CA 1.208 56.053 54.840 0.009 0.000 0.759 134 L CB -0.997 41.068 42.059 0.010 0.000 0.903 134 L HN 0.313 nan 8.230 nan 0.000 0.435 135 S N 0.187 115.889 115.700 0.005 0.000 2.673 135 S HA 0.216 4.686 4.470 -0.000 0.000 0.308 135 S C -0.230 174.374 174.600 0.005 0.000 1.246 135 S CA -0.281 57.922 58.200 0.004 0.000 1.077 135 S CB -0.112 63.089 63.200 0.002 0.000 0.814 135 S HN 0.159 nan 8.310 nan 0.000 0.503 136 V N 3.898 123.816 119.914 0.007 0.000 2.656 136 V HA 0.693 4.813 4.120 -0.000 0.000 0.307 136 V C -2.845 173.253 176.094 0.006 0.000 1.051 136 V CA -2.821 59.483 62.300 0.007 0.000 0.893 136 V CB 1.281 33.108 31.823 0.008 0.000 0.999 136 V HN 0.645 nan 8.190 nan 0.000 0.426 137 P HA 0.028 nan 4.420 nan 0.000 0.256 137 P C -0.277 177.026 177.300 0.006 0.000 1.173 137 P CA 0.346 63.449 63.100 0.005 0.000 0.768 137 P CB -0.030 31.673 31.700 0.005 0.000 0.758 138 C N 4.458 123.761 119.300 0.006 0.000 2.200 138 C HA 0.420 4.880 4.460 -0.000 0.000 0.328 138 C C 1.504 176.497 174.990 0.005 0.000 1.148 138 C CA 0.577 59.599 59.018 0.006 0.000 1.624 138 C CB -1.477 26.267 27.740 0.007 0.000 2.167 138 C HN 0.709 nan 8.230 nan 0.000 0.484 139 S N 2.503 118.206 115.700 0.004 0.000 2.818 139 S HA 0.161 4.631 4.470 -0.000 0.000 0.251 139 S C -0.033 174.569 174.600 0.003 0.000 1.083 139 S CA 0.131 58.333 58.200 0.004 0.000 0.871 139 S CB -0.557 62.645 63.200 0.003 0.000 0.831 139 S HN 0.848 nan 8.310 nan 0.000 0.470 140 D N 2.082 122.483 120.400 0.003 0.000 2.399 140 D HA 0.409 5.049 4.640 -0.000 0.000 0.241 140 D C 0.808 177.109 176.300 0.002 0.000 1.133 140 D CA -0.112 53.890 54.000 0.002 0.000 0.890 140 D CB 0.797 41.599 40.800 0.003 0.000 1.201 140 D HN 0.011 nan 8.370 nan 0.000 0.432 141 S N 0.808 116.509 115.700 0.002 0.000 2.400 141 S HA -0.232 4.238 4.470 -0.000 0.000 0.232 141 S C 1.591 176.192 174.600 0.002 0.000 1.025 141 S CA 1.157 59.358 58.200 0.002 0.000 0.993 141 S CB -0.346 62.855 63.200 0.001 0.000 0.808 141 S HN 0.638 nan 8.310 nan 0.000 0.478 142 K N 1.672 122.073 120.400 0.002 0.000 1.977 142 K HA -0.168 4.152 4.320 -0.000 0.000 0.218 142 K C 2.312 178.913 176.600 0.002 0.000 1.051 142 K CA 1.475 57.763 56.287 0.001 0.000 0.953 142 K CB -0.548 31.953 32.500 0.001 0.000 0.727 142 K HN 0.261 nan 8.250 nan 0.000 0.445 143 A N 1.491 124.313 122.820 0.003 0.000 1.927 143 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 143 A C 2.188 179.775 177.584 0.004 0.000 1.185 143 A CA 2.078 54.117 52.037 0.004 0.000 0.639 143 A CB -0.821 18.181 19.000 0.005 0.000 0.820 143 A HN 0.472 nan 8.150 nan 0.000 0.451 144 I N -0.529 120.044 120.570 0.005 0.000 2.163 144 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 144 I C 2.987 179.107 176.117 0.006 0.000 1.085 144 I CA 1.195 62.498 61.300 0.006 0.000 1.347 144 I CB -0.464 37.538 38.000 0.005 0.000 1.044 144 I HN 0.391 nan 8.210 nan 0.000 0.408 145 A N 0.080 122.903 122.820 0.004 0.000 1.978 145 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 145 A C 2.207 179.793 177.584 0.003 0.000 1.170 145 A CA 1.577 53.616 52.037 0.004 0.000 0.636 145 A CB -0.579 18.422 19.000 0.002 0.000 0.810 145 A HN 0.512 nan 8.150 nan 0.000 0.448 146 Q N -0.559 119.243 119.800 0.003 0.000 2.167 146 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 146 Q C 2.151 178.153 176.000 0.003 0.000 0.970 146 Q CA 1.679 57.483 55.803 0.001 0.000 0.855 146 Q CB -0.364 28.374 28.738 0.000 0.000 0.911 146 Q HN 0.772 nan 8.270 nan 0.000 0.438 147 V N -2.950 116.968 119.914 0.007 0.000 2.649 147 V HA 0.098 4.218 4.120 -0.000 0.000 0.248 147 V C 1.830 177.932 176.094 0.013 0.000 1.054 147 V CA 1.636 63.942 62.300 0.010 0.000 1.073 147 V CB -0.881 30.950 31.823 0.013 0.000 0.699 147 V HN 0.256 nan 8.190 nan 0.000 0.463 148 G N 0.668 109.476 108.800 0.013 0.000 2.464 148 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.214 148 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.214 148 G C 1.535 176.442 174.900 0.012 0.000 1.218 148 G CA 1.624 46.734 45.100 0.017 0.000 0.794 148 G HN 0.451 nan 8.290 nan 0.000 0.542 149 T N 1.228 115.786 114.554 0.007 0.000 2.597 149 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 149 T C 2.311 177.012 174.700 0.001 0.000 1.053 149 T CA 1.583 63.684 62.100 0.003 0.000 1.165 149 T CB -0.283 68.584 68.868 -0.001 0.000 0.863 149 T HN 0.145 nan 8.240 nan 0.000 0.427 150 I N 0.636 121.206 120.570 0.000 0.000 2.264 150 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 150 I C 2.610 178.728 176.117 0.001 0.000 1.111 150 I CA 1.304 62.603 61.300 -0.002 0.000 1.382 150 I CB -0.392 37.607 38.000 -0.003 0.000 1.060 150 I HN 0.160 nan 8.210 nan 0.000 0.418 151 S N 0.180 115.884 115.700 0.007 0.000 2.402 151 S HA 0.042 4.512 4.470 -0.000 0.000 0.229 151 S C 1.555 176.159 174.600 0.007 0.000 1.021 151 S CA 0.704 58.910 58.200 0.010 0.000 0.974 151 S CB -0.405 62.807 63.200 0.020 0.000 0.800 151 S HN 0.466 nan 8.310 nan 0.000 0.484 152 A N 1.748 124.572 122.820 0.007 0.000 3.168 152 A HA 0.382 4.702 4.320 -0.000 0.000 0.260 152 A C 0.469 178.053 177.584 0.000 0.000 1.598 152 A CA -0.311 51.729 52.037 0.005 0.000 1.285 152 A CB -1.511 17.494 19.000 0.008 0.000 1.149 152 A HN 0.735 nan 8.150 nan 0.000 0.630 153 N N 1.077 119.775 118.700 -0.002 0.000 2.730 153 N HA -0.267 4.473 4.740 -0.000 0.000 0.266 153 N C 0.047 175.552 175.510 -0.007 0.000 0.949 153 N CA 0.600 53.647 53.050 -0.005 0.000 0.829 153 N CB -0.530 37.954 38.487 -0.006 0.000 0.916 153 N HN 0.643 nan 8.380 nan 0.000 0.558 154 S N -0.971 114.725 115.700 -0.007 0.000 3.696 154 S HA -0.185 4.285 4.470 -0.000 0.000 0.302 154 S C -0.561 174.034 174.600 -0.007 0.000 1.182 154 S CA 0.709 58.904 58.200 -0.010 0.000 0.857 154 S CB -0.914 62.278 63.200 -0.015 0.000 0.960 154 S HN 0.716 nan 8.310 nan 0.000 0.559 155 D N 1.145 121.543 120.400 -0.004 0.000 2.396 155 D HA 0.285 4.925 4.640 -0.000 0.000 0.225 155 D C 1.121 177.420 176.300 -0.001 0.000 1.121 155 D CA -0.349 53.649 54.000 -0.003 0.000 0.853 155 D CB 0.674 41.474 40.800 -0.000 0.000 1.043 155 D HN 0.454 nan 8.370 nan 0.000 0.500 156 E N 1.352 121.550 120.200 -0.003 0.000 2.085 156 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 156 E C 1.585 178.185 176.600 -0.001 0.000 0.994 156 E CA 1.355 57.753 56.400 -0.003 0.000 0.801 156 E CB 0.130 29.827 29.700 -0.004 0.000 0.743 156 E HN 0.509 nan 8.360 nan 0.000 0.453 157 T N 1.255 115.809 114.554 -0.001 0.000 2.680 157 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 157 T C 2.071 176.773 174.700 0.002 0.000 1.033 157 T CA 1.605 63.705 62.100 0.001 0.000 1.152 157 T CB -0.454 68.414 68.868 0.001 0.000 0.859 157 T HN -0.016 nan 8.240 nan 0.000 0.452 158 V N 1.584 121.500 119.914 0.004 0.000 2.222 158 V HA -0.087 4.033 4.120 -0.000 0.000 0.240 158 V C 2.944 179.043 176.094 0.007 0.000 1.040 158 V CA 2.031 64.335 62.300 0.007 0.000 0.988 158 V CB -1.623 30.205 31.823 0.009 0.000 0.633 158 V HN 0.567 nan 8.190 nan 0.000 0.452 159 G N 0.287 109.091 108.800 0.007 0.000 2.597 159 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.222 159 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.222 159 G C 1.540 176.443 174.900 0.004 0.000 1.135 159 G CA 1.798 46.902 45.100 0.006 0.000 0.759 159 G HN 0.508 nan 8.290 nan 0.000 0.595 160 K N 0.284 120.685 120.400 0.003 0.000 1.978 160 K HA -0.073 4.247 4.320 -0.000 0.000 0.214 160 K C 2.331 178.932 176.600 0.002 0.000 1.049 160 K CA 1.413 57.701 56.287 0.002 0.000 0.939 160 K CB -1.025 31.475 32.500 0.001 0.000 0.721 160 K HN 0.226 nan 8.250 nan 0.000 0.441 161 L N 1.019 122.244 121.223 0.003 0.000 1.955 161 L HA -0.102 4.238 4.340 -0.000 0.000 0.213 161 L C 2.320 179.192 176.870 0.003 0.000 1.072 161 L CA 1.825 56.667 54.840 0.003 0.000 0.755 161 L CB -0.761 41.300 42.059 0.004 0.000 0.888 161 L HN 0.406 nan 8.230 nan 0.000 0.432 162 I N -0.589 119.984 120.570 0.005 0.000 2.093 162 I HA -0.465 3.705 4.170 -0.000 0.000 0.239 162 I C 2.596 178.715 176.117 0.002 0.000 1.026 162 I CA 1.790 63.093 61.300 0.005 0.000 1.295 162 I CB -0.908 37.098 38.000 0.009 0.000 1.007 162 I HN 0.438 nan 8.210 nan 0.000 0.401 163 A N 0.314 123.136 122.820 0.003 0.000 1.903 163 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 163 A C 2.176 179.761 177.584 0.000 0.000 1.191 163 A CA 2.377 54.415 52.037 0.002 0.000 0.638 163 A CB -0.863 18.138 19.000 0.002 0.000 0.823 163 A HN 0.571 nan 8.150 nan 0.000 0.451 164 E N -0.508 119.692 120.200 0.000 0.000 2.033 164 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 164 E C 2.445 179.044 176.600 -0.001 0.000 1.011 164 E CA 1.126 57.525 56.400 -0.001 0.000 0.815 164 E CB -0.413 29.287 29.700 -0.001 0.000 0.755 164 E HN 0.632 nan 8.360 nan 0.000 0.451 165 A N 1.622 124.441 122.820 -0.001 0.000 1.859 165 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 165 A C 2.279 179.861 177.584 -0.003 0.000 1.198 165 A CA 2.123 54.159 52.037 -0.002 0.000 0.629 165 A CB -0.727 18.271 19.000 -0.002 0.000 0.830 165 A HN 0.171 nan 8.150 nan 0.000 0.446 166 M N -1.005 118.593 119.600 -0.003 0.000 2.082 166 M HA -0.233 4.247 4.480 -0.000 0.000 0.258 166 M C 1.929 178.227 176.300 -0.003 0.000 1.069 166 M CA 2.243 57.541 55.300 -0.004 0.000 1.102 166 M CB -0.841 31.758 32.600 -0.003 0.000 1.336 166 M HN 0.567 nan 8.290 nan 0.000 0.404 167 D N 0.038 120.437 120.400 -0.002 0.000 2.309 167 D HA -0.133 4.507 4.640 -0.000 0.000 0.212 167 D C 1.704 178.003 176.300 -0.003 0.000 0.968 167 D CA 1.240 55.239 54.000 -0.002 0.000 0.882 167 D CB 0.302 41.102 40.800 -0.001 0.000 0.918 167 D HN 0.081 nan 8.370 nan 0.000 0.503 168 K N -0.478 119.920 120.400 -0.003 0.000 2.312 168 K HA 0.091 4.411 4.320 -0.000 0.000 0.223 168 K C 2.010 178.608 176.600 -0.004 0.000 1.043 168 K CA 1.096 57.381 56.287 -0.004 0.000 0.981 168 K CB -0.856 31.641 32.500 -0.004 0.000 1.142 168 K HN -0.014 nan 8.250 nan 0.000 0.463 169 V N -1.060 118.851 119.914 -0.004 0.000 2.708 169 V HA -0.068 4.052 4.120 -0.000 0.000 0.264 169 V C 1.115 177.208 176.094 -0.003 0.000 1.124 169 V CA 1.667 63.964 62.300 -0.004 0.000 1.138 169 V CB -1.885 29.936 31.823 -0.004 0.000 0.706 169 V HN 0.562 nan 8.190 nan 0.000 0.493 170 G N 0.116 108.914 108.800 -0.003 0.000 2.508 170 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 170 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 170 G C 0.216 175.114 174.900 -0.003 0.000 1.287 170 G CA 0.258 45.357 45.100 -0.003 0.000 0.916 170 G HN 0.417 nan 8.290 nan 0.000 0.574 171 K N 0.430 120.829 120.400 -0.002 0.000 2.202 171 K HA 0.169 4.489 4.320 -0.000 0.000 0.201 171 K C 1.722 178.320 176.600 -0.003 0.000 1.051 171 K CA 1.303 57.589 56.287 -0.002 0.000 0.977 171 K CB 0.220 32.720 32.500 -0.000 0.000 0.792 171 K HN 0.523 nan 8.250 nan 0.000 0.469 172 E N 0.966 121.165 120.200 -0.001 0.000 2.451 172 E HA 0.090 4.440 4.350 -0.000 0.000 0.194 172 E C 0.194 176.794 176.600 -0.000 0.000 1.027 172 E CA -0.471 55.929 56.400 0.000 0.000 0.914 172 E CB 0.935 30.637 29.700 0.003 0.000 1.054 172 E HN 0.187 nan 8.360 nan 0.000 0.461 173 G N 0.926 109.725 108.800 -0.002 0.000 2.467 173 G HA2 0.310 4.270 3.960 -0.000 0.000 0.257 173 G HA3 0.310 4.270 3.960 -0.000 0.000 0.257 173 G C 0.063 174.960 174.900 -0.004 0.000 1.227 173 G CA -0.401 44.698 45.100 -0.002 0.000 0.835 173 G HN -0.030 nan 8.290 nan 0.000 0.556 174 V N 2.081 121.994 119.914 -0.002 0.000 2.617 174 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 174 V C 0.225 176.315 176.094 -0.007 0.000 1.048 174 V CA -0.365 61.932 62.300 -0.004 0.000 0.964 174 V CB 1.306 33.132 31.823 0.005 0.000 1.004 174 V HN 0.564 nan 8.190 nan 0.000 0.466 175 I N 3.390 123.951 120.570 -0.016 0.000 2.571 175 I HA 0.593 4.763 4.170 -0.000 0.000 0.289 175 I C -0.312 175.794 176.117 -0.018 0.000 1.115 175 I CA -0.306 60.984 61.300 -0.015 0.000 1.045 175 I CB 2.490 40.478 38.000 -0.020 0.000 1.238 175 I HN 0.774 nan 8.210 nan 0.000 0.424 176 T N 2.039 116.589 114.554 -0.006 0.000 2.896 176 T HA 0.697 5.047 4.350 -0.000 0.000 0.297 176 T C -1.096 173.609 174.700 0.008 0.000 1.108 176 T CA -0.900 61.200 62.100 0.000 0.000 1.004 176 T CB 2.341 71.213 68.868 0.007 0.000 1.159 176 T HN 0.340 nan 8.240 nan 0.000 0.499 177 V N 0.995 120.918 119.914 0.015 0.000 2.495 177 V HA 0.725 4.845 4.120 -0.000 0.000 0.298 177 V C -1.138 174.967 176.094 0.018 0.000 1.031 177 V CA -0.382 61.929 62.300 0.018 0.000 0.871 177 V CB 1.374 33.213 31.823 0.027 0.000 0.988 177 V HN 1.069 nan 8.190 nan 0.000 0.432 178 E N 3.671 123.879 120.200 0.015 0.000 2.392 178 E HA 0.459 4.809 4.350 -0.000 0.000 0.269 178 E C -1.557 175.050 176.600 0.012 0.000 0.924 178 E CA -1.011 55.397 56.400 0.013 0.000 0.784 178 E CB 1.568 31.275 29.700 0.012 0.000 1.292 178 E HN 0.665 nan 8.360 nan 0.000 0.447 179 D N 0.965 121.372 120.400 0.011 0.000 2.424 179 D HA 0.190 4.830 4.640 -0.000 0.000 0.244 179 D C 0.118 176.423 176.300 0.008 0.000 1.134 179 D CA 0.264 54.270 54.000 0.010 0.000 0.881 179 D CB 1.202 42.008 40.800 0.009 0.000 1.191 179 D HN 0.486 nan 8.370 nan 0.000 0.445 180 G N -0.028 108.777 108.800 0.007 0.000 2.547 180 G HA2 0.316 4.276 3.960 -0.000 0.000 0.291 180 G HA3 0.316 4.276 3.960 -0.000 0.000 0.291 180 G C 1.102 176.005 174.900 0.005 0.000 1.211 180 G CA -0.157 44.947 45.100 0.006 0.000 0.950 180 G HN 0.429 nan 8.290 nan 0.000 0.504 181 T N -1.466 113.090 114.554 0.004 0.000 2.755 181 T HA 0.200 4.550 4.350 -0.000 0.000 0.251 181 T C 1.780 176.482 174.700 0.003 0.000 1.044 181 T CA 1.085 63.187 62.100 0.004 0.000 1.154 181 T CB -0.759 68.111 68.868 0.003 0.000 0.866 181 T HN 0.728 nan 8.240 nan 0.000 0.416 182 G N 0.792 109.593 108.800 0.002 0.000 2.529 182 G HA2 0.457 4.417 3.960 -0.000 0.000 0.234 182 G HA3 0.457 4.417 3.960 -0.000 0.000 0.234 182 G C 0.567 175.469 174.900 0.002 0.000 1.527 182 G CA -0.230 44.871 45.100 0.002 0.000 1.062 182 G HN 0.459 nan 8.290 nan 0.000 0.558 183 L N -0.774 120.450 121.223 0.002 0.000 2.701 183 L HA 0.230 4.570 4.340 -0.000 0.000 0.238 183 L C 0.503 177.374 176.870 0.001 0.000 1.106 183 L CA 0.002 54.843 54.840 0.002 0.000 0.898 183 L CB 0.170 42.230 42.059 0.001 0.000 1.188 183 L HN 0.308 nan 8.230 nan 0.000 0.508 184 Q N 0.368 120.169 119.800 0.001 0.000 2.260 184 Q HA 0.236 4.576 4.340 -0.000 0.000 0.238 184 Q C -0.630 175.371 176.000 0.002 0.000 0.948 184 Q CA -0.228 55.576 55.803 0.001 0.000 0.895 184 Q CB 0.832 29.571 28.738 0.001 0.000 1.218 184 Q HN -0.030 nan 8.270 nan 0.000 0.470 185 D N 1.183 121.584 120.400 0.002 0.000 2.304 185 D HA 0.165 4.805 4.640 -0.000 0.000 0.247 185 D C -0.575 175.727 176.300 0.003 0.000 1.089 185 D CA -0.031 53.971 54.000 0.003 0.000 0.910 185 D CB 1.078 41.880 40.800 0.004 0.000 1.199 185 D HN 0.476 nan 8.370 nan 0.000 0.426 186 E N 1.019 121.221 120.200 0.003 0.000 2.290 186 E HA 0.353 4.703 4.350 -0.000 0.000 0.274 186 E C -1.762 174.840 176.600 0.002 0.000 0.889 186 E CA -0.814 55.587 56.400 0.002 0.000 0.760 186 E CB 1.746 31.447 29.700 0.002 0.000 1.206 186 E HN 0.132 nan 8.360 nan 0.000 0.419 187 L N 3.999 125.223 121.223 0.001 0.000 2.296 187 L HA 0.528 4.868 4.340 -0.000 0.000 0.286 187 L C -1.569 175.301 176.870 -0.000 0.000 1.023 187 L CA -0.185 54.656 54.840 0.001 0.000 0.812 187 L CB 1.383 43.442 42.059 0.001 0.000 1.223 187 L HN 0.423 nan 8.230 nan 0.000 0.421 188 D N 4.324 124.724 120.400 0.000 0.000 2.375 188 D HA 0.535 5.175 4.640 -0.000 0.000 0.247 188 D C -0.984 175.315 176.300 -0.002 0.000 1.061 188 D CA -0.002 53.997 54.000 -0.001 0.000 0.834 188 D CB 2.393 43.193 40.800 -0.000 0.000 1.247 188 D HN 0.278 nan 8.370 nan 0.000 0.489 189 V N 2.319 122.230 119.914 -0.004 0.000 2.407 189 V HA 0.257 4.377 4.120 -0.000 0.000 0.291 189 V C 0.186 176.276 176.094 -0.007 0.000 1.018 189 V CA -0.897 61.401 62.300 -0.004 0.000 0.842 189 V CB 1.858 33.678 31.823 -0.005 0.000 0.996 189 V HN 0.297 nan 8.190 nan 0.000 0.426 190 V N 4.500 124.410 119.914 -0.006 0.000 2.614 190 V HA 0.271 4.391 4.120 -0.000 0.000 0.291 190 V C 0.306 176.392 176.094 -0.013 0.000 1.049 190 V CA -0.290 62.004 62.300 -0.010 0.000 1.038 190 V CB 1.226 33.045 31.823 -0.006 0.000 0.980 190 V HN 0.782 nan 8.190 nan 0.000 0.481 191 E N 3.701 123.889 120.200 -0.019 0.000 2.092 191 E HA 0.565 4.915 4.350 -0.000 0.000 0.271 191 E C 0.561 177.144 176.600 -0.028 0.000 0.919 191 E CA 0.630 57.017 56.400 -0.021 0.000 0.760 191 E CB 1.329 31.015 29.700 -0.022 0.000 1.106 191 E HN 0.988 nan 8.360 nan 0.000 0.408 192 G N 2.632 111.417 108.800 -0.025 0.000 2.584 192 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.229 192 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.229 192 G C -0.218 174.659 174.900 -0.037 0.000 1.320 192 G CA -0.229 44.852 45.100 -0.031 0.000 0.891 192 G HN 0.461 nan 8.290 nan 0.000 0.573 193 M N 1.228 120.797 119.600 -0.052 0.000 2.217 193 M HA 0.654 5.134 4.480 -0.000 0.000 0.354 193 M C -0.006 176.221 176.300 -0.121 0.000 1.225 193 M CA 0.395 55.654 55.300 -0.068 0.000 1.137 193 M CB 0.738 33.294 32.600 -0.074 0.000 1.576 193 M HN 0.976 nan 8.290 nan 0.000 0.461 194 Q N 4.201 123.928 119.800 -0.122 0.000 2.617 194 Q HA 0.489 4.829 4.340 -0.000 0.000 0.270 194 Q C -2.213 173.761 176.000 -0.042 0.000 0.967 194 Q CA -0.703 54.991 55.803 -0.182 0.000 0.887 194 Q CB 1.212 29.891 28.738 -0.098 0.000 1.516 194 Q HN 0.706 nan 8.270 nan 0.000 0.395 195 F N 0.165 120.116 119.950 0.002 0.000 2.869 195 F HA 0.540 5.067 4.527 -0.000 0.000 0.325 195 F C -0.948 174.855 175.800 0.005 0.000 1.184 195 F CA -1.415 56.589 58.000 0.007 0.000 0.951 195 F CB 0.257 39.265 39.000 0.012 0.000 1.421 195 F HN 0.429 nan 8.300 nan 0.000 0.501 196 D N 0.097 120.725 120.400 0.379 0.000 2.631 196 D HA 0.435 5.075 4.640 -0.000 0.000 0.227 196 D C -0.056 176.314 176.300 0.116 0.000 1.146 196 D CA 0.096 54.209 54.000 0.188 0.000 1.009 196 D CB -0.106 40.741 40.800 0.078 0.000 1.057 196 D HN 0.987 nan 8.370 nan 0.000 0.509 197 R N 0.046 120.708 120.500 0.271 0.000 2.522 197 R HA 0.674 5.014 4.340 -0.000 0.000 0.283 197 R C -0.100 176.322 176.300 0.204 0.000 1.074 197 R CA -0.469 55.729 56.100 0.163 0.000 0.925 197 R CB 0.867 31.186 30.300 0.033 0.000 1.205 197 R HN 0.415 nan 8.270 nan 0.000 0.436 198 G N 0.798 109.677 108.800 0.132 0.000 2.511 198 G HA2 0.565 4.525 3.960 -0.000 0.000 0.316 198 G HA3 0.565 4.525 3.960 -0.000 0.000 0.316 198 G C -0.302 174.734 174.900 0.227 0.000 1.210 198 G CA -0.408 44.764 45.100 0.118 0.000 0.969 198 G HN 1.035 nan 8.290 nan 0.000 0.492 199 Y N -0.035 120.307 120.300 0.070 0.000 2.346 199 Y HA 0.460 5.010 4.550 -0.000 0.000 0.330 199 Y C 0.545 176.484 175.900 0.065 0.000 1.178 199 Y CA -2.058 56.084 58.100 0.070 0.000 1.331 199 Y CB 0.572 39.072 38.460 0.066 0.000 1.253 199 Y HN 0.129 nan 8.280 nan 0.000 0.529 200 L N 2.494 123.818 121.223 0.168 0.000 2.270 200 L HA 0.040 4.380 4.340 -0.000 0.000 0.210 200 L C 1.311 178.161 176.870 -0.032 0.000 1.104 200 L CA 1.253 56.130 54.840 0.062 0.000 0.804 200 L CB -0.851 41.244 42.059 0.061 0.000 0.937 200 L HN 0.747 nan 8.230 nan 0.000 0.450 201 S N -0.163 115.482 115.700 -0.092 0.000 3.315 201 S HA 0.299 4.769 4.470 -0.000 0.000 0.195 201 S C -1.597 172.695 174.600 -0.513 0.000 1.394 201 S CA -1.174 56.963 58.200 -0.105 0.000 0.983 201 S CB 0.063 63.255 63.200 -0.013 0.000 1.370 201 S HN 0.078 nan 8.310 nan 0.000 0.491 202 P HA -0.195 nan 4.420 nan 0.000 0.218 202 P C 0.559 177.516 177.300 -0.572 0.000 1.146 202 P CA 1.203 63.514 63.100 -1.315 0.000 0.813 202 P CB -0.220 31.089 31.700 -0.652 0.000 0.778 203 Y N -0.467 119.647 120.300 -0.310 0.000 2.421 203 Y HA -0.014 4.536 4.550 -0.000 0.000 0.292 203 Y C 2.506 178.364 175.900 -0.070 0.000 1.136 203 Y CA 0.550 58.574 58.100 -0.127 0.000 1.255 203 Y CB -1.962 36.444 38.460 -0.090 0.000 0.991 203 Y HN -0.116 nan 8.280 nan 0.000 0.552 204 F N 1.700 121.691 119.950 0.070 0.000 2.705 204 F HA 0.416 4.943 4.527 -0.000 0.000 0.355 204 F C 0.208 176.162 175.800 0.257 0.000 1.172 204 F CA -0.797 57.281 58.000 0.130 0.000 1.332 204 F CB -1.818 37.253 39.000 0.119 0.000 1.621 204 F HN -0.025 nan 8.300 nan 0.000 0.605 205 I N 1.918 122.628 120.570 0.232 0.000 2.304 205 I HA 0.137 4.307 4.170 -0.000 0.000 0.291 205 I C 1.109 177.304 176.117 0.130 0.000 1.018 205 I CA -0.464 60.984 61.300 0.245 0.000 1.260 205 I CB 1.130 39.256 38.000 0.210 0.000 1.390 205 I HN 0.549 nan 8.210 nan 0.000 0.475 206 N N 6.612 125.371 118.700 0.099 0.000 2.093 206 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 206 N C 1.371 176.907 175.510 0.043 0.000 1.080 206 N CA 1.517 54.603 53.050 0.061 0.000 0.891 206 N CB 0.255 38.767 38.487 0.042 0.000 1.050 206 N HN 0.601 nan 8.380 nan 0.000 0.444 207 K N 0.345 120.761 120.400 0.026 0.000 2.167 207 K HA 0.179 4.499 4.320 -0.000 0.000 0.214 207 K C -1.558 175.051 176.600 0.015 0.000 1.024 207 K CA -0.234 56.064 56.287 0.018 0.000 0.951 207 K CB -0.885 31.620 32.500 0.008 0.000 0.907 207 K HN 0.180 nan 8.250 nan 0.000 0.459 208 P HA 0.074 nan 4.420 nan 0.000 0.274 208 P C -0.786 176.517 177.300 0.006 0.000 1.260 208 P CA -0.078 63.023 63.100 0.001 0.000 0.793 208 P CB 0.649 32.343 31.700 -0.009 0.000 1.048 209 E N -0.702 119.500 120.200 0.003 0.000 2.849 209 E HA 0.314 4.664 4.350 -0.000 0.000 0.257 209 E C 0.377 176.974 176.600 -0.005 0.000 1.306 209 E CA 0.060 56.464 56.400 0.007 0.000 1.058 209 E CB -0.543 29.161 29.700 0.006 0.000 1.249 209 E HN 0.440 nan 8.360 nan 0.000 0.638 210 T N -0.861 113.693 114.554 0.000 0.000 6.386 210 T HA -0.136 4.214 4.350 -0.000 0.000 0.278 210 T C 0.798 175.473 174.700 -0.041 0.000 2.163 210 T CA 1.304 63.395 62.100 -0.014 0.000 3.541 210 T CB -1.676 67.175 68.868 -0.027 0.000 1.383 210 T HN 1.080 nan 8.240 nan 0.000 1.186 211 G N 0.087 108.879 108.800 -0.013 0.000 2.134 211 G HA2 0.171 4.131 3.960 -0.000 0.000 0.209 211 G HA3 0.171 4.131 3.960 -0.000 0.000 0.209 211 G C 0.145 174.932 174.900 -0.190 0.000 0.993 211 G CA 0.337 45.397 45.100 -0.067 0.000 0.669 211 G HN 1.914 nan 8.290 nan 0.000 0.519 212 A N 0.050 122.824 122.820 -0.077 0.000 2.515 212 A HA 0.572 4.892 4.320 -0.000 0.000 0.263 212 A C 0.603 178.173 177.584 -0.023 0.000 1.096 212 A CA 0.683 52.679 52.037 -0.067 0.000 0.769 212 A CB 0.462 19.440 19.000 -0.036 0.000 1.040 212 A HN 1.224 nan 8.150 nan 0.000 0.505 213 V N 3.407 123.296 119.914 -0.041 0.000 2.513 213 V HA 0.427 4.547 4.120 -0.000 0.000 0.299 213 V C 0.205 176.295 176.094 -0.007 0.000 1.035 213 V CA -0.436 61.870 62.300 0.010 0.000 0.889 213 V CB 1.596 33.441 31.823 0.035 0.000 0.988 213 V HN 0.943 nan 8.190 nan 0.000 0.440 214 E N 4.217 124.421 120.200 0.005 0.000 3.626 214 E HA 0.305 4.655 4.350 -0.000 0.000 0.245 214 E C -1.077 175.520 176.600 -0.004 0.000 1.236 214 E CA -0.323 56.072 56.400 -0.008 0.000 1.072 214 E CB 1.198 30.891 29.700 -0.011 0.000 1.309 214 E HN 0.572 nan 8.360 nan 0.000 0.400 215 L N 2.155 123.377 121.223 -0.001 0.000 2.600 215 L HA 0.085 4.425 4.340 -0.000 0.000 0.278 215 L C 0.628 177.482 176.870 -0.026 0.000 1.139 215 L CA 0.061 54.900 54.840 -0.003 0.000 0.933 215 L CB -0.368 41.696 42.059 0.008 0.000 1.266 215 L HN 0.280 nan 8.230 nan 0.000 0.471 216 E N 3.532 123.715 120.200 -0.028 0.000 2.265 216 E HA -0.002 4.348 4.350 -0.000 0.000 0.272 216 E C 0.666 177.221 176.600 -0.074 0.000 1.067 216 E CA 0.294 56.668 56.400 -0.044 0.000 0.900 216 E CB 0.433 30.114 29.700 -0.032 0.000 1.017 216 E HN 0.526 nan 8.360 nan 0.000 0.431 217 S N 4.233 119.874 115.700 -0.099 0.000 3.706 217 S HA -0.107 4.363 4.470 -0.000 0.000 0.363 217 S C -2.236 172.211 174.600 -0.254 0.000 0.999 217 S CA 0.313 58.415 58.200 -0.164 0.000 1.143 217 S CB -1.004 62.101 63.200 -0.159 0.000 0.902 217 S HN 0.598 nan 8.310 nan 0.000 0.476 218 P HA 0.403 nan 4.420 nan 0.000 0.275 218 P C -0.199 176.935 177.300 -0.276 0.000 1.266 218 P CA -0.438 62.560 63.100 -0.169 0.000 0.793 218 P CB 0.320 31.994 31.700 -0.044 0.000 1.074 219 F N -0.434 119.519 119.950 0.005 0.000 2.444 219 F HA 0.343 4.870 4.527 -0.000 0.000 0.342 219 F C 0.532 176.337 175.800 0.008 0.000 1.121 219 F CA -0.626 57.377 58.000 0.005 0.000 0.997 219 F CB 0.803 39.807 39.000 0.006 0.000 1.130 219 F HN 0.020 nan 8.300 nan 0.000 0.454 220 I N 4.403 125.083 120.570 0.183 0.000 2.440 220 I HA 0.381 4.551 4.170 -0.000 0.000 0.294 220 I C -0.724 175.459 176.117 0.110 0.000 0.995 220 I CA -0.593 60.775 61.300 0.113 0.000 1.306 220 I CB 1.252 39.293 38.000 0.068 0.000 1.407 220 I HN 0.321 nan 8.210 nan 0.000 0.501 221 L N 7.149 128.424 121.223 0.087 0.000 2.385 221 L HA 0.724 5.064 4.340 -0.000 0.000 0.273 221 L C -1.550 175.355 176.870 0.058 0.000 0.990 221 L CA -0.476 54.403 54.840 0.065 0.000 0.821 221 L CB 1.498 43.590 42.059 0.055 0.000 1.279 221 L HN 0.347 nan 8.230 nan 0.000 0.412 222 L N 4.890 126.140 121.223 0.046 0.000 2.386 222 L HA 1.002 5.342 4.340 -0.000 0.000 0.271 222 L C -0.029 176.857 176.870 0.025 0.000 0.993 222 L CA -0.018 54.848 54.840 0.042 0.000 0.819 222 L CB 1.537 43.623 42.059 0.045 0.000 1.294 222 L HN 0.809 nan 8.230 nan 0.000 0.414 223 A N 0.976 123.808 122.820 0.019 0.000 2.681 223 A HA 0.878 5.198 4.320 -0.000 0.000 0.278 223 A C -1.095 176.486 177.584 -0.004 0.000 1.272 223 A CA -0.328 51.712 52.037 0.006 0.000 0.750 223 A CB 1.010 20.013 19.000 0.004 0.000 1.351 223 A HN 0.659 nan 8.150 nan 0.000 0.514 224 D N -0.610 119.782 120.400 -0.013 0.000 2.914 224 D HA 0.507 5.147 4.640 -0.000 0.000 0.349 224 D C -0.174 176.107 176.300 -0.031 0.000 1.540 224 D CA 0.966 54.950 54.000 -0.026 0.000 0.778 224 D CB 0.995 41.778 40.800 -0.028 0.000 1.213 224 D HN 0.845 nan 8.370 nan 0.000 0.451 225 K N -0.878 119.508 120.400 -0.025 0.000 2.711 225 K HA 0.769 5.089 4.320 -0.000 0.000 0.294 225 K C -0.580 176.010 176.600 -0.018 0.000 1.037 225 K CA -0.473 55.799 56.287 -0.025 0.000 0.858 225 K CB 0.175 32.662 32.500 -0.022 0.000 1.521 225 K HN 0.126 nan 8.250 nan 0.000 0.386 226 K N 0.150 120.539 120.400 -0.018 0.000 2.117 226 K HA 0.842 5.162 4.320 -0.000 0.000 0.240 226 K C -0.012 176.582 176.600 -0.009 0.000 1.031 226 K CA 0.419 56.699 56.287 -0.012 0.000 0.909 226 K CB 0.411 32.903 32.500 -0.012 0.000 1.097 226 K HN 0.867 nan 8.250 nan 0.000 0.492 227 I N 0.954 121.521 120.570 -0.006 0.000 2.871 227 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 227 I C 1.371 177.484 176.117 -0.008 0.000 1.390 227 I CA 0.069 61.365 61.300 -0.006 0.000 0.958 227 I CB 0.695 38.693 38.000 -0.003 0.000 1.618 227 I HN 0.825 nan 8.210 nan 0.000 0.595 228 S N 2.591 118.286 115.700 -0.009 0.000 2.354 228 S HA -0.025 4.445 4.470 -0.000 0.000 0.200 228 S C 1.680 176.272 174.600 -0.012 0.000 1.055 228 S CA 1.541 59.735 58.200 -0.010 0.000 1.077 228 S CB -0.558 62.636 63.200 -0.009 0.000 0.992 228 S HN 0.535 nan 8.310 nan 0.000 0.423 229 N N 0.143 118.836 118.700 -0.012 0.000 2.270 229 N HA 0.485 5.225 4.740 -0.000 0.000 0.198 229 N C 1.289 176.792 175.510 -0.012 0.000 1.117 229 N CA 0.761 53.804 53.050 -0.013 0.000 0.845 229 N CB -0.712 37.768 38.487 -0.012 0.000 0.980 229 N HN 0.938 nan 8.380 nan 0.000 0.486 230 I N -0.371 120.192 120.570 -0.011 0.000 3.528 230 I HA 0.380 4.550 4.170 -0.000 0.000 0.298 230 I C 2.622 178.733 176.117 -0.011 0.000 1.281 230 I CA 1.200 62.493 61.300 -0.011 0.000 1.269 230 I CB -2.433 35.561 38.000 -0.011 0.000 1.013 230 I HN 0.768 nan 8.210 nan 0.000 0.512 231 R N 0.949 121.442 120.500 -0.012 0.000 2.294 231 R HA -0.084 4.256 4.340 -0.000 0.000 0.250 231 R C 1.291 177.583 176.300 -0.013 0.000 1.181 231 R CA 1.893 57.985 56.100 -0.013 0.000 1.016 231 R CB -2.236 28.055 30.300 -0.015 0.000 0.869 231 R HN 1.618 nan 8.270 nan 0.000 0.476 232 E N 0.180 120.372 120.200 -0.013 0.000 2.585 232 E HA 0.350 4.700 4.350 -0.000 0.000 0.252 232 E C 0.834 177.426 176.600 -0.014 0.000 0.981 232 E CA 0.902 57.294 56.400 -0.014 0.000 0.943 232 E CB -0.689 29.003 29.700 -0.013 0.000 0.923 232 E HN 1.283 nan 8.360 nan 0.000 0.486 233 M N -0.703 118.887 119.600 -0.016 0.000 5.863 233 M HA 0.012 4.492 4.480 -0.000 0.000 0.695 233 M C 0.328 176.615 176.300 -0.022 0.000 2.452 233 M CA -0.114 55.175 55.300 -0.018 0.000 0.244 233 M CB -1.082 31.508 32.600 -0.016 0.000 1.807 233 M HN 0.333 nan 8.290 nan 0.000 0.743 234 L N 2.023 123.234 121.223 -0.020 0.000 2.197 234 L HA -0.019 4.321 4.340 -0.000 0.000 0.215 234 L C -0.443 176.411 176.870 -0.027 0.000 1.095 234 L CA 2.374 57.201 54.840 -0.021 0.000 0.764 234 L CB -2.053 39.995 42.059 -0.018 0.000 0.897 234 L HN 0.391 nan 8.230 nan 0.000 0.436 235 P HA -0.160 nan 4.420 nan 0.000 0.211 235 P C 1.897 179.168 177.300 -0.049 0.000 1.179 235 P CA 1.585 64.664 63.100 -0.035 0.000 0.910 235 P CB -0.032 31.648 31.700 -0.032 0.000 0.785 236 V N 1.039 120.921 119.914 -0.052 0.000 2.278 236 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 236 V C 2.830 178.876 176.094 -0.080 0.000 1.062 236 V CA 1.868 64.124 62.300 -0.073 0.000 1.038 236 V CB -1.493 30.295 31.823 -0.058 0.000 0.646 236 V HN 0.047 nan 8.190 nan 0.000 0.447 237 L N 0.488 121.680 121.223 -0.050 0.000 1.921 237 L HA -0.228 4.112 4.340 -0.000 0.000 0.219 237 L C 2.943 179.789 176.870 -0.040 0.000 1.081 237 L CA 2.675 57.493 54.840 -0.037 0.000 0.771 237 L CB -0.965 41.081 42.059 -0.021 0.000 0.888 237 L HN 0.429 nan 8.230 nan 0.000 0.433 238 E N 0.016 120.197 120.200 -0.032 0.000 2.187 238 E HA -0.303 4.047 4.350 -0.000 0.000 0.199 238 E C 1.998 178.574 176.600 -0.040 0.000 1.004 238 E CA 1.916 58.300 56.400 -0.027 0.000 0.813 238 E CB -1.283 28.403 29.700 -0.023 0.000 0.736 238 E HN 0.804 nan 8.360 nan 0.000 0.468 239 A N 0.116 122.896 122.820 -0.065 0.000 1.940 239 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 239 A C 2.713 180.229 177.584 -0.113 0.000 1.176 239 A CA 2.005 53.986 52.037 -0.094 0.000 0.631 239 A CB -0.362 18.559 19.000 -0.131 0.000 0.814 239 A HN 0.585 nan 8.150 nan 0.000 0.446 240 V N -0.662 119.180 119.914 -0.121 0.000 2.535 240 V HA -0.070 4.050 4.120 -0.000 0.000 0.246 240 V C 2.948 179.058 176.094 0.027 0.000 1.045 240 V CA 1.312 63.568 62.300 -0.074 0.000 1.058 240 V CB -1.106 30.690 31.823 -0.046 0.000 0.689 240 V HN 0.586 nan 8.190 nan 0.000 0.461 241 A N 0.376 123.201 122.820 0.009 0.000 1.986 241 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 241 A C 2.322 179.920 177.584 0.023 0.000 1.171 241 A CA 2.224 54.273 52.037 0.021 0.000 0.640 241 A CB -0.445 18.559 19.000 0.006 0.000 0.811 241 A HN 0.410 nan 8.150 nan 0.000 0.451 242 K N 0.201 120.607 120.400 0.010 0.000 1.991 242 K HA 0.005 4.325 4.320 -0.000 0.000 0.207 242 K C 2.118 178.741 176.600 0.038 0.000 1.045 242 K CA 1.559 57.853 56.287 0.012 0.000 0.937 242 K CB -0.747 31.749 32.500 -0.007 0.000 0.720 242 K HN 0.319 nan 8.250 nan 0.000 0.438 243 A N 0.199 123.054 122.820 0.059 0.000 2.019 243 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 243 A C 1.524 179.190 177.584 0.137 0.000 1.164 243 A CA 1.900 54.017 52.037 0.132 0.000 0.644 243 A CB -0.866 18.291 19.000 0.263 0.000 0.805 243 A HN 0.673 nan 8.150 nan 0.000 0.449 244 G N -1.509 107.360 108.800 0.114 0.000 2.160 244 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.251 244 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.251 244 G C 0.079 175.038 174.900 0.098 0.000 1.008 244 G CA 0.654 45.806 45.100 0.087 0.000 0.724 244 G HN 0.477 nan 8.290 nan 0.000 0.514 245 K N 0.655 121.159 120.400 0.172 0.000 2.118 245 K HA 0.517 4.837 4.320 -0.000 0.000 0.254 245 K C -2.038 174.646 176.600 0.140 0.000 0.961 245 K CA -2.009 54.349 56.287 0.117 0.000 0.876 245 K CB 2.054 34.571 32.500 0.030 0.000 1.077 245 K HN 0.149 nan 8.250 nan 0.000 0.440 246 P HA 0.151 nan 4.420 nan 0.000 0.272 246 P C -0.641 176.728 177.300 0.116 0.000 1.240 246 P CA -0.485 62.656 63.100 0.069 0.000 0.791 246 P CB 0.834 32.548 31.700 0.024 0.000 0.978 247 L N 1.867 123.157 121.223 0.112 0.000 2.431 247 L HA 0.453 4.793 4.340 -0.000 0.000 0.266 247 L C -1.221 175.707 176.870 0.097 0.000 0.978 247 L CA -1.080 53.843 54.840 0.138 0.000 0.822 247 L CB 1.920 44.063 42.059 0.140 0.000 1.310 247 L HN 0.295 nan 8.230 nan 0.000 0.409 248 L N 4.851 126.132 121.223 0.096 0.000 2.334 248 L HA 0.629 4.969 4.340 -0.000 0.000 0.276 248 L C -1.121 175.800 176.870 0.085 0.000 1.014 248 L CA -0.371 54.516 54.840 0.079 0.000 0.815 248 L CB 1.919 44.011 42.059 0.055 0.000 1.268 248 L HN 0.571 nan 8.230 nan 0.000 0.428 249 I N 4.679 125.301 120.570 0.086 0.000 2.892 249 I HA 0.593 4.763 4.170 -0.000 0.000 0.306 249 I C -0.397 175.780 176.117 0.099 0.000 1.078 249 I CA -0.391 60.958 61.300 0.082 0.000 1.032 249 I CB 2.180 40.220 38.000 0.068 0.000 1.229 249 I HN 0.402 nan 8.210 nan 0.000 0.435 250 I N 2.783 123.405 120.570 0.087 0.000 2.680 250 I HA 0.801 4.971 4.170 -0.000 0.000 0.291 250 I C -0.513 175.637 176.117 0.055 0.000 1.244 250 I CA -0.356 61.002 61.300 0.097 0.000 1.042 250 I CB 1.861 39.942 38.000 0.135 0.000 1.277 250 I HN 0.804 nan 8.210 nan 0.000 0.423 251 A N 3.983 126.824 122.820 0.034 0.000 2.526 251 A HA 0.524 4.844 4.320 -0.000 0.000 0.306 251 A C -0.080 177.497 177.584 -0.012 0.000 1.088 251 A CA -0.414 51.627 52.037 0.008 0.000 0.600 251 A CB 0.605 19.610 19.000 0.009 0.000 1.423 251 A HN 0.572 nan 8.150 nan 0.000 0.582 252 E N -0.058 120.128 120.200 -0.023 0.000 2.118 252 E HA 0.140 4.490 4.350 -0.000 0.000 0.195 252 E C 0.248 176.835 176.600 -0.022 0.000 0.992 252 E CA 2.257 58.636 56.400 -0.035 0.000 0.804 252 E CB 0.037 29.713 29.700 -0.041 0.000 0.741 252 E HN 0.653 nan 8.360 nan 0.000 0.458 253 D N -3.441 116.954 120.400 -0.008 0.000 2.943 253 D HA 0.142 4.782 4.640 -0.000 0.000 0.331 253 D C -1.918 174.387 176.300 0.008 0.000 1.375 253 D CA -0.349 53.653 54.000 0.002 0.000 0.746 253 D CB 0.497 41.295 40.800 -0.002 0.000 1.322 253 D HN -0.217 nan 8.370 nan 0.000 0.454 254 V N 1.011 120.932 119.914 0.011 0.000 2.752 254 V HA 0.510 4.630 4.120 -0.000 0.000 0.302 254 V C -0.881 175.217 176.094 0.006 0.000 1.133 254 V CA -0.752 61.554 62.300 0.010 0.000 0.919 254 V CB 1.656 33.490 31.823 0.019 0.000 1.026 254 V HN 0.508 nan 8.190 nan 0.000 0.429 255 E N 1.959 122.158 120.200 -0.001 0.000 2.283 255 E HA 0.570 4.920 4.350 -0.000 0.000 0.267 255 E C 1.316 177.908 176.600 -0.013 0.000 1.045 255 E CA 0.349 56.746 56.400 -0.005 0.000 0.884 255 E CB 1.402 31.097 29.700 -0.007 0.000 1.106 255 E HN 0.697 nan 8.360 nan 0.000 0.408 256 G N 1.307 110.097 108.800 -0.017 0.000 2.513 256 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.219 256 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.219 256 G C 1.286 176.160 174.900 -0.044 0.000 1.160 256 G CA 1.048 46.127 45.100 -0.035 0.000 0.767 256 G HN 0.613 nan 8.290 nan 0.000 0.571 257 E N 1.095 121.276 120.200 -0.032 0.000 2.136 257 E HA -0.289 4.061 4.350 -0.000 0.000 0.208 257 E C 2.676 179.255 176.600 -0.035 0.000 1.035 257 E CA 1.848 58.229 56.400 -0.032 0.000 0.838 257 E CB -0.501 29.186 29.700 -0.022 0.000 0.748 257 E HN 0.366 nan 8.360 nan 0.000 0.459 258 A N 1.054 123.857 122.820 -0.029 0.000 1.826 258 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 258 A C 2.582 180.143 177.584 -0.038 0.000 1.212 258 A CA 1.414 53.436 52.037 -0.026 0.000 0.605 258 A CB -1.028 17.963 19.000 -0.015 0.000 0.861 258 A HN 0.289 nan 8.150 nan 0.000 0.447 259 L N -0.385 120.813 121.223 -0.042 0.000 1.991 259 L HA -0.336 4.004 4.340 -0.000 0.000 0.221 259 L C 3.074 179.876 176.870 -0.113 0.000 1.079 259 L CA 1.607 56.408 54.840 -0.064 0.000 0.778 259 L CB -1.060 40.962 42.059 -0.061 0.000 0.893 259 L HN 0.500 nan 8.230 nan 0.000 0.437 260 A N -0.189 122.555 122.820 -0.127 0.000 1.870 260 A HA -0.399 3.921 4.320 -0.000 0.000 0.219 260 A C 2.415 179.922 177.584 -0.127 0.000 1.286 260 A CA 3.424 55.366 52.037 -0.158 0.000 0.682 260 A CB -1.512 17.420 19.000 -0.113 0.000 0.844 260 A HN 0.487 nan 8.150 nan 0.000 0.460 261 T N -1.121 113.384 114.554 -0.082 0.000 2.653 261 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 261 T C 1.792 176.457 174.700 -0.058 0.000 1.035 261 T CA 2.110 64.174 62.100 -0.061 0.000 1.154 261 T CB -0.567 68.276 68.868 -0.042 0.000 0.862 261 T HN 0.508 nan 8.240 nan 0.000 0.441 262 L N 1.337 122.526 121.223 -0.056 0.000 2.013 262 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 262 L C 2.556 179.396 176.870 -0.051 0.000 1.073 262 L CA 1.798 56.613 54.840 -0.041 0.000 0.753 262 L CB -1.184 40.856 42.059 -0.032 0.000 0.890 262 L HN 0.249 nan 8.230 nan 0.000 0.432 263 V N -0.691 119.163 119.914 -0.099 0.000 2.215 263 V HA -0.382 3.738 4.120 -0.000 0.000 0.249 263 V C 2.511 178.565 176.094 -0.065 0.000 1.054 263 V CA 2.240 64.470 62.300 -0.117 0.000 1.012 263 V CB -0.912 30.745 31.823 -0.277 0.000 0.639 263 V HN 0.396 nan 8.190 nan 0.000 0.448 264 V N 0.568 120.438 119.914 -0.073 0.000 2.469 264 V HA -0.252 3.868 4.120 -0.000 0.000 0.251 264 V C 2.279 178.360 176.094 -0.021 0.000 1.064 264 V CA 2.014 64.289 62.300 -0.041 0.000 1.066 264 V CB -1.016 30.781 31.823 -0.044 0.000 0.667 264 V HN 0.569 nan 8.190 nan 0.000 0.461 265 N N 0.995 119.682 118.700 -0.022 0.000 2.039 265 N HA -0.168 4.572 4.740 -0.000 0.000 0.193 265 N C 2.163 177.674 175.510 0.003 0.000 1.044 265 N CA 2.436 55.480 53.050 -0.008 0.000 0.847 265 N CB -0.712 37.770 38.487 -0.008 0.000 1.030 265 N HN 0.702 nan 8.380 nan 0.000 0.422 266 T N -0.992 113.565 114.554 0.006 0.000 2.849 266 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 266 T C 2.012 176.724 174.700 0.021 0.000 1.066 266 T CA 0.981 63.093 62.100 0.020 0.000 1.130 266 T CB -0.089 68.797 68.868 0.029 0.000 0.864 266 T HN -0.067 nan 8.240 nan 0.000 0.481 267 M N 1.891 121.499 119.600 0.013 0.000 2.074 267 M HA 0.182 4.662 4.480 -0.000 0.000 0.259 267 M C 3.099 179.407 176.300 0.013 0.000 1.079 267 M CA 2.270 57.580 55.300 0.016 0.000 1.119 267 M CB -1.131 31.475 32.600 0.009 0.000 1.297 267 M HN 0.359 nan 8.290 nan 0.000 0.416 268 R N 0.305 120.809 120.500 0.007 0.000 2.388 268 R HA 0.066 4.406 4.340 -0.000 0.000 0.233 268 R C 1.633 177.939 176.300 0.010 0.000 1.156 268 R CA 1.647 57.751 56.100 0.006 0.000 1.036 268 R CB -2.335 27.966 30.300 0.002 0.000 0.847 268 R HN 0.946 nan 8.270 nan 0.000 0.483 269 G N -1.122 107.686 108.800 0.013 0.000 2.136 269 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 269 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 269 G C 0.994 175.903 174.900 0.016 0.000 0.989 269 G CA 0.432 45.542 45.100 0.016 0.000 0.682 269 G HN 0.546 nan 8.290 nan 0.000 0.522 270 I N -0.423 120.155 120.570 0.014 0.000 2.162 270 I HA 0.111 4.281 4.170 -0.000 0.000 0.238 270 I C 1.239 177.367 176.117 0.020 0.000 1.076 270 I CA 1.867 63.175 61.300 0.013 0.000 1.353 270 I CB -0.077 37.927 38.000 0.006 0.000 1.063 270 I HN 0.466 nan 8.210 nan 0.000 0.408 271 V N -1.448 118.479 119.914 0.022 0.000 2.610 271 V HA 0.322 4.442 4.120 -0.000 0.000 0.288 271 V C -0.741 175.376 176.094 0.037 0.000 1.055 271 V CA -1.110 61.210 62.300 0.033 0.000 0.902 271 V CB 0.970 32.811 31.823 0.030 0.000 1.030 271 V HN 0.108 nan 8.190 nan 0.000 0.448 272 K N 3.688 124.114 120.400 0.044 0.000 2.294 272 K HA 0.609 4.929 4.320 -0.000 0.000 0.288 272 K C -0.468 176.165 176.600 0.056 0.000 1.072 272 K CA 0.035 56.349 56.287 0.046 0.000 0.960 272 K CB 1.003 33.527 32.500 0.041 0.000 1.043 272 K HN 0.678 nan 8.250 nan 0.000 0.455 273 V N 0.551 120.498 119.914 0.056 0.000 3.103 273 V HA 0.872 4.992 4.120 -0.000 0.000 0.311 273 V C -0.931 175.206 176.094 0.071 0.000 1.322 273 V CA -1.105 61.234 62.300 0.064 0.000 1.063 273 V CB 2.019 33.876 31.823 0.058 0.000 1.090 273 V HN 0.791 nan 8.190 nan 0.000 0.462 274 A N -0.101 122.767 122.820 0.079 0.000 2.517 274 A HA 0.934 5.254 4.320 -0.000 0.000 0.296 274 A C -1.265 176.380 177.584 0.102 0.000 0.983 274 A CA 0.039 52.135 52.037 0.098 0.000 0.634 274 A CB 0.788 19.875 19.000 0.145 0.000 1.341 274 A HN 2.388 nan 8.150 nan 0.000 0.438 275 A N -0.305 122.582 122.820 0.112 0.000 2.515 275 A HA 0.939 5.259 4.320 -0.000 0.000 0.298 275 A C -0.621 177.047 177.584 0.140 0.000 1.059 275 A CA -0.030 52.074 52.037 0.111 0.000 0.698 275 A CB 1.415 20.462 19.000 0.078 0.000 1.289 275 A HN 2.395 nan 8.150 nan 0.000 0.404 276 V N -0.694 119.310 119.914 0.149 0.000 2.789 276 V HA 0.680 4.800 4.120 -0.000 0.000 0.311 276 V C -0.104 176.069 176.094 0.132 0.000 1.073 276 V CA -1.009 61.392 62.300 0.168 0.000 0.921 276 V CB 1.361 33.321 31.823 0.229 0.000 1.009 276 V HN 1.138 nan 8.190 nan 0.000 0.426 277 K N 2.367 122.813 120.400 0.077 0.000 2.344 277 K HA 0.528 4.848 4.320 -0.000 0.000 0.260 277 K C 0.519 177.087 176.600 -0.053 0.000 0.988 277 K CA 0.514 56.808 56.287 0.011 0.000 0.909 277 K CB 0.801 33.291 32.500 -0.018 0.000 0.968 277 K HN 1.218 nan 8.250 nan 0.000 0.505 278 A N 3.185 125.949 122.820 -0.093 0.000 2.250 278 A HA 0.306 4.626 4.320 -0.000 0.000 0.283 278 A C -1.845 175.530 177.584 -0.348 0.000 1.206 278 A CA -1.259 50.673 52.037 -0.175 0.000 0.840 278 A CB -0.465 18.490 19.000 -0.076 0.000 1.220 278 A HN 0.736 nan 8.150 nan 0.000 0.505 279 P HA -0.127 nan 4.420 nan 0.000 0.217 279 P C 1.145 178.331 177.300 -0.189 0.000 0.876 279 P CA 2.545 65.443 63.100 -0.338 0.000 1.034 279 P CB 0.050 31.649 31.700 -0.169 0.000 0.655 280 G N -3.411 105.342 108.800 -0.080 0.000 2.789 280 G HA2 0.170 4.130 3.960 -0.000 0.000 0.164 280 G HA3 0.170 4.130 3.960 -0.000 0.000 0.164 280 G C -0.665 174.271 174.900 0.060 0.000 1.279 280 G CA 0.047 45.142 45.100 -0.009 0.000 0.741 280 G HN 0.270 nan 8.290 nan 0.000 0.685 281 F N 2.250 122.168 119.950 -0.052 0.000 2.399 281 F HA 0.594 5.121 4.527 -0.000 0.000 0.328 281 F C 1.515 177.292 175.800 -0.039 0.000 1.084 281 F CA 0.029 58.005 58.000 -0.041 0.000 1.053 281 F CB 1.784 40.760 39.000 -0.039 0.000 1.209 281 F HN 0.307 nan 8.300 nan 0.000 0.502 282 G N 2.247 110.330 108.800 -1.195 0.000 2.719 282 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.219 282 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.219 282 G C 1.125 175.815 174.900 -0.351 0.000 1.234 282 G CA 1.368 45.996 45.100 -0.786 0.000 0.788 282 G HN 0.754 nan 8.290 nan 0.000 0.619 283 D N -0.061 120.225 120.400 -0.190 0.000 2.263 283 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 283 D C 2.253 178.604 176.300 0.085 0.000 0.971 283 D CA 0.606 54.642 54.000 0.061 0.000 0.867 283 D CB 0.002 40.929 40.800 0.211 0.000 0.929 283 D HN 0.394 nan 8.370 nan 0.000 0.492 284 R N 1.445 122.031 120.500 0.142 0.000 2.094 284 R HA -0.104 4.236 4.340 -0.000 0.000 0.214 284 R C 2.557 178.870 176.300 0.022 0.000 1.174 284 R CA 0.978 57.133 56.100 0.092 0.000 0.919 284 R CB -0.082 30.302 30.300 0.140 0.000 0.795 284 R HN 0.025 nan 8.270 nan 0.000 0.465 285 R N 1.011 121.506 120.500 -0.009 0.000 2.162 285 R HA -0.242 4.098 4.340 -0.000 0.000 0.245 285 R C 2.130 178.416 176.300 -0.022 0.000 1.129 285 R CA 2.393 58.470 56.100 -0.038 0.000 0.940 285 R CB -0.842 29.415 30.300 -0.072 0.000 0.875 285 R HN 0.298 nan 8.270 nan 0.000 0.437 286 K N 0.620 120.998 120.400 -0.037 0.000 2.074 286 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 286 K C 2.403 179.000 176.600 -0.005 0.000 1.048 286 K CA 1.591 57.862 56.287 -0.027 0.000 0.926 286 K CB -0.332 32.139 32.500 -0.048 0.000 0.713 286 K HN 0.421 nan 8.250 nan 0.000 0.444 287 A N 1.101 123.922 122.820 0.002 0.000 2.024 287 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 287 A C 1.190 178.786 177.584 0.020 0.000 1.164 287 A CA 1.175 53.219 52.037 0.012 0.000 0.643 287 A CB -0.299 18.711 19.000 0.017 0.000 0.806 287 A HN 0.225 nan 8.150 nan 0.000 0.451 288 M N -0.200 119.415 119.600 0.025 0.000 2.065 288 M HA 0.502 4.982 4.480 -0.000 0.000 0.332 288 M C -0.269 176.065 176.300 0.057 0.000 0.988 288 M CA 0.086 55.413 55.300 0.044 0.000 0.944 288 M CB 1.054 33.688 32.600 0.057 0.000 1.357 288 M HN 0.239 nan 8.290 nan 0.000 0.388 289 L N -0.433 120.820 121.223 0.051 0.000 1.791 289 L HA 0.001 4.341 4.340 -0.000 0.000 0.194 289 L C 1.552 178.449 176.870 0.045 0.000 1.229 289 L CA 0.081 54.955 54.840 0.056 0.000 1.234 289 L CB -0.194 41.889 42.059 0.040 0.000 2.550 289 L HN 0.410 nan 8.230 nan 0.000 0.511 290 Q N 1.789 121.608 119.800 0.032 0.000 2.029 290 Q HA -0.262 4.078 4.340 -0.000 0.000 0.209 290 Q C 1.393 177.410 176.000 0.028 0.000 0.999 290 Q CA 2.508 58.327 55.803 0.026 0.000 0.857 290 Q CB -0.877 27.872 28.738 0.019 0.000 0.926 290 Q HN 0.707 nan 8.270 nan 0.000 0.415 291 D N 0.686 121.105 120.400 0.031 0.000 2.157 291 D HA -0.232 4.407 4.640 -0.000 0.000 0.191 291 D C 1.657 177.976 176.300 0.031 0.000 1.004 291 D CA 1.786 55.804 54.000 0.030 0.000 0.854 291 D CB -0.581 40.240 40.800 0.035 0.000 0.936 291 D HN 0.362 nan 8.370 nan 0.000 0.446 292 I N 0.876 121.472 120.570 0.043 0.000 2.113 292 I HA -0.250 3.920 4.170 -0.000 0.000 0.238 292 I C 2.711 178.848 176.117 0.033 0.000 1.070 292 I CA 1.149 62.474 61.300 0.041 0.000 1.332 292 I CB -0.697 37.345 38.000 0.069 0.000 1.044 292 I HN 0.159 nan 8.210 nan 0.000 0.402 293 A N 1.575 124.418 122.820 0.038 0.000 1.862 293 A HA -0.338 3.982 4.320 -0.000 0.000 0.214 293 A C 2.469 180.070 177.584 0.028 0.000 1.228 293 A CA 3.695 55.753 52.037 0.035 0.000 0.665 293 A CB -1.676 17.344 19.000 0.033 0.000 0.845 293 A HN 0.552 nan 8.150 nan 0.000 0.459 294 T N -1.043 113.525 114.554 0.024 0.000 2.701 294 T HA -0.330 4.020 4.350 -0.000 0.000 0.265 294 T C 1.764 176.474 174.700 0.016 0.000 1.032 294 T CA 2.039 64.151 62.100 0.019 0.000 1.158 294 T CB -1.023 67.856 68.868 0.017 0.000 0.854 294 T HN 0.465 nan 8.240 nan 0.000 0.463 295 L N 1.620 122.852 121.223 0.015 0.000 1.943 295 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 295 L C 2.962 179.835 176.870 0.006 0.000 1.074 295 L CA 2.611 57.456 54.840 0.008 0.000 0.759 295 L CB -0.998 41.064 42.059 0.005 0.000 0.888 295 L HN 0.622 nan 8.230 nan 0.000 0.433 296 T N -2.762 111.798 114.554 0.009 0.000 3.113 296 T HA 0.136 4.486 4.350 -0.000 0.000 0.263 296 T C 1.171 175.883 174.700 0.020 0.000 1.143 296 T CA 0.462 62.567 62.100 0.008 0.000 1.090 296 T CB -0.272 68.603 68.868 0.011 0.000 0.922 296 T HN 0.793 nan 8.240 nan 0.000 0.521 297 G N 0.209 109.024 108.800 0.025 0.000 2.255 297 G HA2 0.151 4.111 3.960 -0.000 0.000 0.239 297 G HA3 0.151 4.111 3.960 -0.000 0.000 0.239 297 G C 0.133 175.060 174.900 0.044 0.000 1.083 297 G CA -0.416 44.703 45.100 0.031 0.000 0.826 297 G HN 0.987 nan 8.290 nan 0.000 0.493 298 G N -1.288 107.537 108.800 0.041 0.000 2.537 298 G HA2 0.733 4.693 3.960 -0.000 0.000 0.323 298 G HA3 0.733 4.693 3.960 -0.000 0.000 0.323 298 G C -0.319 174.601 174.900 0.034 0.000 1.207 298 G CA -0.037 45.092 45.100 0.047 0.000 0.976 298 G HN 0.621 nan 8.290 nan 0.000 0.487 299 T N 1.315 115.886 114.554 0.030 0.000 2.963 299 T HA 0.350 4.700 4.350 -0.000 0.000 0.343 299 T C 0.476 175.187 174.700 0.018 0.000 1.146 299 T CA -0.226 61.886 62.100 0.020 0.000 1.016 299 T CB 0.772 69.648 68.868 0.013 0.000 1.046 299 T HN 0.385 nan 8.240 nan 0.000 0.496 300 V N 4.251 124.176 119.914 0.019 0.000 2.953 300 V HA 0.009 4.129 4.120 -0.000 0.000 0.304 300 V C 0.813 176.912 176.094 0.009 0.000 1.138 300 V CA 0.210 62.520 62.300 0.017 0.000 1.266 300 V CB 0.154 31.986 31.823 0.015 0.000 0.923 300 V HN 0.742 nan 8.190 nan 0.000 0.505 301 I N 4.179 124.753 120.570 0.007 0.000 2.291 301 I HA 0.124 4.294 4.170 -0.000 0.000 0.290 301 I C 0.863 176.977 176.117 -0.004 0.000 1.050 301 I CA -0.038 61.263 61.300 0.000 0.000 1.245 301 I CB 1.281 39.280 38.000 -0.001 0.000 1.405 301 I HN 0.800 nan 8.210 nan 0.000 0.478 302 S N 4.818 120.516 115.700 -0.005 0.000 4.053 302 S HA -0.033 4.437 4.470 -0.000 0.000 0.184 302 S C 1.322 175.915 174.600 -0.010 0.000 1.324 302 S CA -0.396 57.800 58.200 -0.008 0.000 0.956 302 S CB -0.184 63.012 63.200 -0.006 0.000 1.503 302 S HN 0.699 nan 8.310 nan 0.000 0.440 303 E N 1.910 122.102 120.200 -0.012 0.000 2.339 303 E HA -0.259 4.091 4.350 -0.000 0.000 0.201 303 E C 0.952 177.543 176.600 -0.016 0.000 1.015 303 E CA 1.534 57.926 56.400 -0.014 0.000 0.841 303 E CB 0.015 29.705 29.700 -0.017 0.000 0.754 303 E HN 0.914 nan 8.360 nan 0.000 0.508 304 E N -0.880 119.310 120.200 -0.017 0.000 2.251 304 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 304 E C 1.016 177.609 176.600 -0.013 0.000 0.964 304 E CA 0.009 56.399 56.400 -0.017 0.000 0.868 304 E CB 0.315 30.003 29.700 -0.021 0.000 0.828 304 E HN 0.137 nan 8.360 nan 0.000 0.481 305 I N -0.198 120.365 120.570 -0.011 0.000 5.537 305 I HA 0.131 4.301 4.170 -0.000 0.000 0.170 305 I C 1.587 177.699 176.117 -0.008 0.000 1.303 305 I CA -0.060 61.234 61.300 -0.009 0.000 1.660 305 I CB -0.559 37.437 38.000 -0.007 0.000 1.514 305 I HN -0.106 nan 8.210 nan 0.000 0.594 306 G N 1.076 109.872 108.800 -0.006 0.000 3.455 306 G HA2 0.496 4.456 3.960 -0.000 0.000 0.250 306 G HA3 0.496 4.456 3.960 -0.000 0.000 0.250 306 G C -0.204 174.692 174.900 -0.007 0.000 1.071 306 G CA 0.116 45.212 45.100 -0.006 0.000 1.812 306 G HN 0.216 nan 8.290 nan 0.000 0.643 307 M N -0.775 118.820 119.600 -0.008 0.000 2.682 307 M HA 0.418 4.898 4.480 -0.000 0.000 0.272 307 M C -1.136 175.158 176.300 -0.010 0.000 1.232 307 M CA -0.666 54.629 55.300 -0.009 0.000 0.849 307 M CB 2.470 35.065 32.600 -0.008 0.000 1.695 307 M HN 0.178 nan 8.290 nan 0.000 0.481 308 E N -0.123 120.071 120.200 -0.011 0.000 2.442 308 E HA 0.500 4.850 4.350 -0.000 0.000 0.261 308 E C -0.501 176.091 176.600 -0.012 0.000 0.935 308 E CA -0.932 55.461 56.400 -0.011 0.000 0.856 308 E CB 1.365 31.058 29.700 -0.011 0.000 1.571 308 E HN 0.324 nan 8.360 nan 0.000 0.431 309 L N 0.944 122.159 121.223 -0.012 0.000 1.884 309 L HA -0.221 4.119 4.340 -0.000 0.000 0.236 309 L C 1.983 178.844 176.870 -0.015 0.000 1.088 309 L CA 1.761 56.593 54.840 -0.013 0.000 0.841 309 L CB -0.994 41.057 42.059 -0.012 0.000 0.900 309 L HN 0.556 nan 8.230 nan 0.000 0.427 310 E N -0.080 120.110 120.200 -0.016 0.000 2.136 310 E HA -0.226 4.124 4.350 -0.000 0.000 0.208 310 E C 0.979 177.566 176.600 -0.021 0.000 1.035 310 E CA 0.975 57.362 56.400 -0.020 0.000 0.838 310 E CB -0.561 29.127 29.700 -0.020 0.000 0.748 310 E HN 0.101 nan 8.360 nan 0.000 0.459 311 K N 1.286 121.676 120.400 -0.018 0.000 1.913 311 K HA 0.034 4.354 4.320 -0.000 0.000 0.233 311 K C -1.057 175.532 176.600 -0.018 0.000 1.243 311 K CA 0.956 57.233 56.287 -0.017 0.000 1.381 311 K CB -1.341 31.151 32.500 -0.013 0.000 0.859 311 K HN 0.227 nan 8.250 nan 0.000 0.383 312 A N 2.328 125.134 122.820 -0.023 0.000 2.272 312 A HA 0.177 4.497 4.320 -0.000 0.000 0.286 312 A C -0.405 177.155 177.584 -0.039 0.000 0.977 312 A CA -0.785 51.236 52.037 -0.026 0.000 0.822 312 A CB 0.098 19.085 19.000 -0.022 0.000 0.955 312 A HN 0.357 nan 8.150 nan 0.000 0.349 313 T N 2.968 117.497 114.554 -0.042 0.000 2.874 313 T HA 0.444 4.794 4.350 -0.000 0.000 0.281 313 T C 1.940 176.585 174.700 -0.093 0.000 0.994 313 T CA 0.194 62.257 62.100 -0.061 0.000 1.015 313 T CB 0.496 69.335 68.868 -0.049 0.000 1.028 313 T HN 1.571 nan 8.240 nan 0.000 0.523 314 L N 0.771 121.907 121.223 -0.144 0.000 2.261 314 L HA -0.039 4.301 4.340 -0.000 0.000 0.216 314 L C 1.870 178.604 176.870 -0.227 0.000 1.114 314 L CA 1.384 56.065 54.840 -0.265 0.000 0.777 314 L CB -1.564 40.268 42.059 -0.379 0.000 0.910 314 L HN 0.654 nan 8.230 nan 0.000 0.440 315 E N -0.774 119.362 120.200 -0.108 0.000 2.482 315 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 315 E C 1.345 177.947 176.600 0.003 0.000 1.047 315 E CA 0.911 57.295 56.400 -0.026 0.000 0.869 315 E CB -0.817 28.879 29.700 -0.006 0.000 0.836 315 E HN 0.547 nan 8.360 nan 0.000 0.520 316 D N 0.931 121.320 120.400 -0.019 0.000 2.149 316 D HA -0.013 4.627 4.640 -0.000 0.000 0.201 316 D C 0.861 177.177 176.300 0.027 0.000 0.972 316 D CA 0.350 54.351 54.000 0.002 0.000 0.835 316 D CB 0.016 40.810 40.800 -0.011 0.000 0.966 316 D HN 0.248 nan 8.370 nan 0.000 0.476 317 L N 0.652 121.890 121.223 0.026 0.000 2.498 317 L HA 0.070 4.410 4.340 -0.000 0.000 0.293 317 L C 1.311 178.269 176.870 0.146 0.000 1.271 317 L CA 0.089 54.984 54.840 0.092 0.000 0.831 317 L CB 0.087 42.216 42.059 0.117 0.000 1.091 317 L HN -0.050 nan 8.230 nan 0.000 0.535 318 G N 0.067 108.956 108.800 0.148 0.000 2.441 318 G HA2 0.608 4.568 3.960 -0.000 0.000 0.334 318 G HA3 0.608 4.568 3.960 -0.000 0.000 0.334 318 G C -1.249 173.719 174.900 0.113 0.000 1.161 318 G CA -0.401 44.764 45.100 0.109 0.000 0.935 318 G HN 0.488 nan 8.290 nan 0.000 0.488 319 Q N -0.919 118.905 119.800 0.039 0.000 2.356 319 Q HA 0.737 5.077 4.340 -0.000 0.000 0.270 319 Q C -0.348 175.615 176.000 -0.063 0.000 1.058 319 Q CA -0.371 55.396 55.803 -0.059 0.000 0.802 319 Q CB 2.380 31.050 28.738 -0.112 0.000 1.303 319 Q HN 0.892 nan 8.270 nan 0.000 0.444 320 A N 1.362 124.127 122.820 -0.092 0.000 2.539 320 A HA 0.516 4.836 4.320 -0.000 0.000 0.296 320 A C 0.017 177.549 177.584 -0.087 0.000 1.073 320 A CA -0.723 51.271 52.037 -0.073 0.000 0.700 320 A CB 1.191 20.156 19.000 -0.057 0.000 1.296 320 A HN 0.667 nan 8.150 nan 0.000 0.405 321 K N -0.080 120.279 120.400 -0.069 0.000 2.001 321 K HA -0.165 4.155 4.320 -0.000 0.000 0.223 321 K C 1.182 177.741 176.600 -0.068 0.000 1.055 321 K CA 2.179 58.427 56.287 -0.065 0.000 0.965 321 K CB 0.016 32.486 32.500 -0.051 0.000 0.730 321 K HN 0.665 nan 8.250 nan 0.000 0.449 322 R N -1.075 119.389 120.500 -0.060 0.000 3.006 322 R HA 0.347 4.687 4.340 -0.000 0.000 0.261 322 R C -1.819 174.448 176.300 -0.054 0.000 1.113 322 R CA -0.525 55.543 56.100 -0.054 0.000 0.973 322 R CB 1.541 31.814 30.300 -0.044 0.000 1.341 322 R HN 0.058 nan 8.270 nan 0.000 0.437 323 V N -1.704 118.181 119.914 -0.048 0.000 3.216 323 V HA 0.795 4.915 4.120 -0.000 0.000 0.302 323 V C -1.654 174.408 176.094 -0.054 0.000 1.286 323 V CA -0.717 61.548 62.300 -0.058 0.000 1.048 323 V CB 2.138 33.931 31.823 -0.050 0.000 1.081 323 V HN 0.425 nan 8.190 nan 0.000 0.442 324 V N 2.835 122.706 119.914 -0.070 0.000 2.567 324 V HA 0.690 4.810 4.120 -0.000 0.000 0.298 324 V C -1.075 174.965 176.094 -0.091 0.000 1.047 324 V CA -0.077 62.181 62.300 -0.071 0.000 0.880 324 V CB 1.348 33.131 31.823 -0.067 0.000 1.009 324 V HN 0.836 nan 8.190 nan 0.000 0.429 325 I N 5.300 125.806 120.570 -0.106 0.000 2.730 325 I HA 0.647 4.817 4.170 -0.000 0.000 0.298 325 I C -0.045 175.894 176.117 -0.298 0.000 1.089 325 I CA -0.306 60.899 61.300 -0.158 0.000 1.041 325 I CB 2.325 40.253 38.000 -0.119 0.000 1.235 325 I HN 0.773 nan 8.210 nan 0.000 0.423 326 N N 2.766 121.264 118.700 -0.336 0.000 3.283 326 N HA 0.362 5.102 4.740 -0.000 0.000 0.338 326 N C -0.114 175.094 175.510 -0.504 0.000 1.517 326 N CA -0.705 52.087 53.050 -0.430 0.000 0.733 326 N CB 0.723 39.093 38.487 -0.196 0.000 1.797 326 N HN 0.242 nan 8.380 nan 0.000 0.637 327 K N -0.435 119.804 120.400 -0.269 0.000 2.525 327 K HA 0.185 4.505 4.320 -0.000 0.000 0.192 327 K C -0.410 176.210 176.600 0.032 0.000 1.029 327 K CA 0.706 56.987 56.287 -0.010 0.000 1.029 327 K CB 0.062 32.629 32.500 0.113 0.000 0.814 327 K HN 0.422 nan 8.250 nan 0.000 0.503 328 D N -1.269 119.126 120.400 -0.009 0.000 2.430 328 D HA 0.075 4.715 4.640 -0.000 0.000 0.289 328 D C -0.379 175.956 176.300 0.058 0.000 1.215 328 D CA 0.226 54.247 54.000 0.034 0.000 0.838 328 D CB 1.218 42.033 40.800 0.026 0.000 1.290 328 D HN -0.084 nan 8.370 nan 0.000 0.521 329 T N -0.022 114.553 114.554 0.036 0.000 2.889 329 T HA 0.471 4.821 4.350 -0.000 0.000 0.315 329 T C -0.857 173.858 174.700 0.025 0.000 1.291 329 T CA -0.330 61.817 62.100 0.079 0.000 1.028 329 T CB 2.749 71.641 68.868 0.041 0.000 1.235 329 T HN -0.304 nan 8.240 nan 0.000 0.491 330 T N 2.051 116.610 114.554 0.008 0.000 2.893 330 T HA 0.804 5.154 4.350 -0.000 0.000 0.291 330 T C -0.914 173.605 174.700 -0.302 0.000 1.028 330 T CA -0.640 61.370 62.100 -0.150 0.000 0.995 330 T CB 1.870 70.645 68.868 -0.155 0.000 1.051 330 T HN 0.633 nan 8.240 nan 0.000 0.470 331 T N 2.143 116.560 114.554 -0.228 0.000 2.993 331 T HA 0.526 4.876 4.350 -0.000 0.000 0.312 331 T C -0.755 173.848 174.700 -0.163 0.000 1.115 331 T CA -0.573 61.401 62.100 -0.210 0.000 1.027 331 T CB 1.020 69.808 68.868 -0.133 0.000 1.116 331 T HN 0.456 nan 8.240 nan 0.000 0.464 332 I N 3.293 123.769 120.570 -0.157 0.000 2.339 332 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 332 I C 1.383 177.451 176.117 -0.082 0.000 0.994 332 I CA -0.726 60.508 61.300 -0.110 0.000 1.191 332 I CB 1.397 39.333 38.000 -0.106 0.000 1.343 332 I HN 0.693 nan 8.210 nan 0.000 0.458 333 I N 3.373 123.903 120.570 -0.068 0.000 2.163 333 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 333 I C 0.330 176.418 176.117 -0.049 0.000 1.085 333 I CA 1.626 62.893 61.300 -0.054 0.000 1.347 333 I CB -0.025 37.946 38.000 -0.049 0.000 1.044 333 I HN 0.667 nan 8.210 nan 0.000 0.408 334 D N -0.277 120.093 120.400 -0.049 0.000 2.115 334 D HA 0.170 4.810 4.640 -0.000 0.000 0.161 334 D C -0.568 175.707 176.300 -0.041 0.000 1.181 334 D CA -0.095 53.880 54.000 -0.042 0.000 0.868 334 D CB 0.718 41.497 40.800 -0.035 0.000 2.440 334 D HN 0.115 nan 8.370 nan 0.000 0.502 335 G N 2.159 110.938 108.800 -0.035 0.000 2.393 335 G HA2 0.421 4.381 3.960 -0.000 0.000 0.311 335 G HA3 0.421 4.381 3.960 -0.000 0.000 0.311 335 G C 0.472 175.360 174.900 -0.020 0.000 1.067 335 G CA -0.424 44.659 45.100 -0.029 0.000 1.000 335 G HN 0.399 nan 8.290 nan 0.000 0.422 336 V N 2.576 122.476 119.914 -0.024 0.000 2.568 336 V HA 0.277 4.397 4.120 -0.000 0.000 0.270 336 V C 1.168 177.259 176.094 -0.005 0.000 0.963 336 V CA 0.988 63.279 62.300 -0.016 0.000 1.161 336 V CB -0.403 31.408 31.823 -0.020 0.000 0.969 336 V HN 0.810 nan 8.190 nan 0.000 0.464 337 G N 3.784 112.582 108.800 -0.004 0.000 2.719 337 G HA2 0.498 4.458 3.960 -0.000 0.000 0.284 337 G HA3 0.498 4.458 3.960 -0.000 0.000 0.284 337 G C -0.616 174.285 174.900 0.001 0.000 1.488 337 G CA -0.675 44.427 45.100 0.002 0.000 1.139 337 G HN 0.630 nan 8.290 nan 0.000 0.552 338 E N 1.175 121.376 120.200 0.003 0.000 2.565 338 E HA -0.073 4.277 4.350 -0.000 0.000 0.268 338 E C 0.505 177.107 176.600 0.002 0.000 1.000 338 E CA 0.365 56.767 56.400 0.002 0.000 0.964 338 E CB 1.108 30.811 29.700 0.004 0.000 0.955 338 E HN 0.513 nan 8.360 nan 0.000 0.459 339 E N 1.580 121.781 120.200 0.001 0.000 2.208 339 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 339 E C 1.741 178.343 176.600 0.003 0.000 0.988 339 E CA 1.051 57.452 56.400 0.001 0.000 0.828 339 E CB -0.178 29.522 29.700 0.000 0.000 0.763 339 E HN 0.586 nan 8.360 nan 0.000 0.478 340 A N 1.052 123.874 122.820 0.003 0.000 1.940 340 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 340 A C 2.326 179.914 177.584 0.005 0.000 1.176 340 A CA 2.039 54.078 52.037 0.004 0.000 0.631 340 A CB -0.715 18.287 19.000 0.004 0.000 0.814 340 A HN 0.303 nan 8.150 nan 0.000 0.446 341 A N -0.202 122.621 122.820 0.006 0.000 1.874 341 A HA 0.086 4.406 4.320 -0.000 0.000 0.214 341 A C 2.077 179.665 177.584 0.007 0.000 1.189 341 A CA 1.120 53.161 52.037 0.007 0.000 0.615 341 A CB -0.543 18.462 19.000 0.008 0.000 0.830 341 A HN 0.462 nan 8.150 nan 0.000 0.443 342 I N -0.482 120.092 120.570 0.005 0.000 2.032 342 I HA -0.344 3.826 4.170 -0.000 0.000 0.228 342 I C 2.621 178.742 176.117 0.006 0.000 1.030 342 I CA 1.818 63.121 61.300 0.005 0.000 1.318 342 I CB -0.697 37.305 38.000 0.003 0.000 1.049 342 I HN 0.258 nan 8.210 nan 0.000 0.387 343 Q N 1.032 120.834 119.800 0.004 0.000 2.325 343 Q HA -0.153 4.187 4.340 -0.000 0.000 0.211 343 Q C 1.993 177.996 176.000 0.006 0.000 0.988 343 Q CA 1.616 57.422 55.803 0.005 0.000 0.887 343 Q CB -0.961 27.779 28.738 0.004 0.000 0.915 343 Q HN 0.692 nan 8.270 nan 0.000 0.440 344 G N 0.107 108.910 108.800 0.006 0.000 2.464 344 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.214 344 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.214 344 G C 1.346 176.251 174.900 0.008 0.000 1.218 344 G CA 0.146 45.250 45.100 0.006 0.000 0.794 344 G HN 0.143 nan 8.290 nan 0.000 0.542 345 R N 0.196 120.701 120.500 0.009 0.000 2.316 345 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 345 R C 2.405 178.712 176.300 0.010 0.000 1.137 345 R CA 0.644 56.750 56.100 0.010 0.000 1.012 345 R CB -0.562 29.745 30.300 0.012 0.000 0.859 345 R HN 0.400 nan 8.270 nan 0.000 0.474 346 V N -0.323 119.597 119.914 0.009 0.000 2.403 346 V HA -0.023 4.097 4.120 -0.000 0.000 0.239 346 V C 2.401 178.500 176.094 0.008 0.000 1.041 346 V CA 1.337 63.642 62.300 0.009 0.000 1.051 346 V CB -0.872 30.956 31.823 0.007 0.000 0.704 346 V HN 0.233 nan 8.190 nan 0.000 0.472 347 A N 1.221 124.045 122.820 0.007 0.000 2.042 347 A HA -0.325 3.995 4.320 -0.000 0.000 0.222 347 A C 2.088 179.676 177.584 0.007 0.000 1.167 347 A CA 2.451 54.492 52.037 0.007 0.000 0.649 347 A CB -0.540 18.464 19.000 0.006 0.000 0.809 347 A HN 0.798 nan 8.150 nan 0.000 0.457 348 Q N -0.349 119.456 119.800 0.008 0.000 2.435 348 Q HA 0.184 4.524 4.340 -0.000 0.000 0.207 348 Q C 1.309 177.314 176.000 0.008 0.000 0.956 348 Q CA 1.236 57.044 55.803 0.008 0.000 0.917 348 Q CB -0.592 28.150 28.738 0.008 0.000 0.997 348 Q HN 0.644 nan 8.270 nan 0.000 0.497 349 I N 0.126 120.701 120.570 0.009 0.000 3.428 349 I HA -0.009 4.161 4.170 -0.000 0.000 0.286 349 I C 1.567 177.690 176.117 0.009 0.000 1.287 349 I CA -0.069 61.237 61.300 0.010 0.000 1.396 349 I CB -0.077 37.929 38.000 0.011 0.000 1.062 349 I HN 0.150 nan 8.210 nan 0.000 0.471 350 R N 0.804 121.309 120.500 0.009 0.000 2.120 350 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 350 R C 2.115 178.420 176.300 0.009 0.000 1.123 350 R CA 1.209 57.314 56.100 0.008 0.000 0.975 350 R CB -0.539 29.766 30.300 0.008 0.000 0.866 350 R HN 0.361 nan 8.270 nan 0.000 0.446 351 Q N 1.100 120.905 119.800 0.008 0.000 2.212 351 Q HA -0.053 4.287 4.340 -0.000 0.000 0.199 351 Q C 1.808 177.813 176.000 0.009 0.000 0.950 351 Q CA 1.370 57.178 55.803 0.008 0.000 0.863 351 Q CB 0.070 28.812 28.738 0.007 0.000 0.944 351 Q HN 0.380 nan 8.270 nan 0.000 0.465 352 Q N 0.003 119.808 119.800 0.008 0.000 2.050 352 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 352 Q C 1.947 177.953 176.000 0.010 0.000 0.980 352 Q CA 1.632 57.440 55.803 0.008 0.000 0.840 352 Q CB -0.197 28.546 28.738 0.008 0.000 0.898 352 Q HN 0.410 nan 8.270 nan 0.000 0.424 353 I N 1.598 122.174 120.570 0.011 0.000 2.139 353 I HA -0.282 3.888 4.170 -0.000 0.000 0.211 353 I C 1.075 177.201 176.117 0.014 0.000 1.000 353 I CA 1.097 62.405 61.300 0.013 0.000 1.327 353 I CB -0.697 37.310 38.000 0.012 0.000 1.052 353 I HN 0.338 nan 8.210 nan 0.000 0.385 354 E N 2.673 122.881 120.200 0.013 0.000 2.070 354 E HA -0.067 4.283 4.350 -0.000 0.000 0.249 354 E C -0.311 176.298 176.600 0.014 0.000 1.247 354 E CA 0.191 56.600 56.400 0.014 0.000 1.009 354 E CB -0.328 29.379 29.700 0.012 0.000 1.093 354 E HN 0.264 nan 8.360 nan 0.000 0.443 355 E N 1.609 121.819 120.200 0.016 0.000 2.244 355 E HA 0.448 4.798 4.350 -0.000 0.000 0.266 355 E C -0.149 176.462 176.600 0.019 0.000 0.914 355 E CA -0.579 55.830 56.400 0.016 0.000 0.794 355 E CB 1.565 31.274 29.700 0.015 0.000 1.210 355 E HN 0.306 nan 8.360 nan 0.000 0.414 356 A N 2.373 125.203 122.820 0.017 0.000 2.238 356 A HA 0.057 4.377 4.320 -0.000 0.000 0.208 356 A C 1.180 178.777 177.584 0.022 0.000 1.177 356 A CA 1.055 53.103 52.037 0.019 0.000 0.804 356 A CB -0.318 18.692 19.000 0.016 0.000 0.823 356 A HN 0.610 nan 8.150 nan 0.000 0.482 357 T N -1.816 112.752 114.554 0.024 0.000 2.953 357 T HA 0.059 4.409 4.350 -0.000 0.000 0.247 357 T C 1.559 176.285 174.700 0.043 0.000 1.029 357 T CA 1.106 63.225 62.100 0.031 0.000 1.144 357 T CB -0.022 68.861 68.868 0.025 0.000 0.870 357 T HN 0.687 nan 8.240 nan 0.000 0.446 358 S N 0.797 116.521 115.700 0.041 0.000 4.024 358 S HA -0.280 4.190 4.470 -0.000 0.000 0.420 358 S C 0.152 174.791 174.600 0.065 0.000 1.771 358 S CA 1.852 60.080 58.200 0.046 0.000 4.062 358 S CB -1.900 61.325 63.200 0.042 0.000 0.800 358 S HN 0.653 nan 8.310 nan 0.000 0.459 359 D N 0.510 120.953 120.400 0.072 0.000 2.371 359 D HA 0.278 4.918 4.640 -0.000 0.000 0.256 359 D C 0.792 177.203 176.300 0.186 0.000 1.193 359 D CA 0.724 54.778 54.000 0.090 0.000 0.881 359 D CB 0.382 41.216 40.800 0.057 0.000 1.143 359 D HN 0.602 nan 8.370 nan 0.000 0.473 360 Y N 2.655 122.956 120.300 0.003 0.000 4.174 360 Y HA -0.359 4.191 4.550 -0.000 0.000 0.342 360 Y C 0.933 176.833 175.900 -0.001 0.000 1.178 360 Y CA 1.684 59.783 58.100 -0.002 0.000 1.879 360 Y CB -1.594 36.861 38.460 -0.008 0.000 0.896 360 Y HN 0.604 nan 8.280 nan 0.000 0.429 361 D N -0.290 120.190 120.400 0.133 0.000 2.196 361 D HA 0.030 4.670 4.640 -0.000 0.000 0.228 361 D C 1.965 178.291 176.300 0.044 0.000 1.028 361 D CA 1.727 55.749 54.000 0.036 0.000 0.924 361 D CB -0.227 40.591 40.800 0.030 0.000 1.025 361 D HN 0.372 nan 8.370 nan 0.000 0.438 362 R N 0.386 120.915 120.500 0.047 0.000 2.316 362 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 362 R C 1.918 178.245 176.300 0.044 0.000 1.137 362 R CA 0.949 57.072 56.100 0.038 0.000 1.012 362 R CB -0.216 30.105 30.300 0.034 0.000 0.859 362 R HN 0.501 nan 8.270 nan 0.000 0.474 363 E N 1.146 121.388 120.200 0.070 0.000 2.004 363 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 363 E C 1.648 178.289 176.600 0.068 0.000 0.981 363 E CA 0.768 57.214 56.400 0.077 0.000 0.842 363 E CB -0.085 29.694 29.700 0.131 0.000 0.796 363 E HN 0.179 nan 8.360 nan 0.000 0.477 364 K N 0.993 121.446 120.400 0.089 0.000 2.286 364 K HA -0.163 4.157 4.320 -0.000 0.000 0.203 364 K C 2.194 178.815 176.600 0.035 0.000 1.045 364 K CA 0.686 57.009 56.287 0.061 0.000 0.935 364 K CB -0.212 32.312 32.500 0.040 0.000 0.737 364 K HN 0.171 nan 8.250 nan 0.000 0.460 365 L N 0.836 122.077 121.223 0.029 0.000 1.950 365 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 365 L C 2.111 178.995 176.870 0.023 0.000 1.079 365 L CA 1.471 56.324 54.840 0.021 0.000 0.754 365 L CB -0.203 41.867 42.059 0.017 0.000 0.889 365 L HN 0.077 nan 8.230 nan 0.000 0.433 366 Q N 0.197 120.011 119.800 0.023 0.000 2.325 366 Q HA -0.290 4.050 4.340 -0.000 0.000 0.211 366 Q C 1.762 177.774 176.000 0.021 0.000 0.988 366 Q CA 1.822 57.636 55.803 0.019 0.000 0.887 366 Q CB -0.328 28.419 28.738 0.015 0.000 0.915 366 Q HN 0.572 nan 8.270 nan 0.000 0.440 367 E N 0.221 120.437 120.200 0.027 0.000 2.005 367 E HA -0.285 4.065 4.350 -0.000 0.000 0.198 367 E C 2.024 178.643 176.600 0.032 0.000 1.010 367 E CA 1.255 57.674 56.400 0.031 0.000 0.825 367 E CB -0.128 29.597 29.700 0.041 0.000 0.769 367 E HN 0.282 nan 8.360 nan 0.000 0.456 368 R N 0.291 120.812 120.500 0.036 0.000 2.112 368 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 368 R C 2.372 178.689 176.300 0.028 0.000 1.137 368 R CA 2.053 58.176 56.100 0.038 0.000 0.944 368 R CB -0.613 29.710 30.300 0.038 0.000 0.857 368 R HN 0.204 nan 8.270 nan 0.000 0.435 369 V N 1.215 121.142 119.914 0.023 0.000 2.277 369 V HA -0.360 3.760 4.120 -0.000 0.000 0.255 369 V C 2.576 178.678 176.094 0.014 0.000 1.074 369 V CA 2.295 64.606 62.300 0.017 0.000 1.058 369 V CB -1.044 30.787 31.823 0.015 0.000 0.656 369 V HN 0.630 nan 8.190 nan 0.000 0.449 370 A N -0.793 122.036 122.820 0.014 0.000 1.930 370 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 370 A C 2.282 179.872 177.584 0.010 0.000 1.175 370 A CA 1.742 53.786 52.037 0.010 0.000 0.627 370 A CB -0.384 18.622 19.000 0.010 0.000 0.815 370 A HN 0.574 nan 8.150 nan 0.000 0.443 371 K N -0.364 120.045 120.400 0.016 0.000 2.217 371 K HA 0.130 4.450 4.320 -0.000 0.000 0.202 371 K C 1.061 177.666 176.600 0.008 0.000 1.051 371 K CA 0.629 56.924 56.287 0.013 0.000 0.952 371 K CB -0.192 32.325 32.500 0.027 0.000 0.736 371 K HN 0.430 nan 8.250 nan 0.000 0.453 372 L N -0.212 121.018 121.223 0.012 0.000 2.645 372 L HA 0.054 4.394 4.340 -0.000 0.000 0.235 372 L C 1.176 178.049 176.870 0.004 0.000 1.150 372 L CA 0.137 54.983 54.840 0.010 0.000 0.911 372 L CB 0.004 42.071 42.059 0.014 0.000 1.077 372 L HN 0.194 nan 8.230 nan 0.000 0.438 373 A N -1.569 121.252 122.820 0.002 0.000 2.557 373 A HA 0.193 4.513 4.320 -0.000 0.000 0.183 373 A C 1.132 178.715 177.584 -0.002 0.000 1.851 373 A CA 0.292 52.328 52.037 -0.001 0.000 1.521 373 A CB -0.985 18.016 19.000 0.001 0.000 1.343 373 A HN 0.265 nan 8.150 nan 0.000 0.335 374 G N -0.188 108.612 108.800 0.000 0.000 2.873 374 G HA2 0.563 4.523 3.960 -0.000 0.000 0.170 374 G HA3 0.563 4.523 3.960 -0.000 0.000 0.170 374 G C 0.495 175.394 174.900 -0.002 0.000 1.608 374 G CA 0.236 45.335 45.100 -0.001 0.000 1.084 374 G HN 1.673 nan 8.290 nan 0.000 0.563 375 G N -2.454 106.345 108.800 -0.001 0.000 2.718 375 G HA2 0.510 4.470 3.960 -0.000 0.000 0.295 375 G HA3 0.510 4.470 3.960 -0.000 0.000 0.295 375 G C -1.727 173.174 174.900 0.000 0.000 1.421 375 G CA -0.363 44.736 45.100 -0.002 0.000 0.902 375 G HN 0.644 nan 8.290 nan 0.000 0.501 376 V N 0.393 120.308 119.914 0.002 0.000 2.472 376 V HA 0.788 4.908 4.120 -0.000 0.000 0.290 376 V C 0.533 176.628 176.094 0.002 0.000 1.037 376 V CA -0.243 62.060 62.300 0.005 0.000 0.908 376 V CB 1.228 33.058 31.823 0.012 0.000 0.985 376 V HN 1.241 nan 8.190 nan 0.000 0.454 377 A N 4.244 127.065 122.820 0.002 0.000 2.401 377 A HA 0.936 5.256 4.320 -0.000 0.000 0.310 377 A C -1.161 176.425 177.584 0.002 0.000 1.075 377 A CA -0.569 51.469 52.037 0.001 0.000 0.746 377 A CB 2.011 21.010 19.000 -0.002 0.000 1.277 377 A HN 0.649 nan 8.150 nan 0.000 0.425 378 V N 2.324 122.240 119.914 0.003 0.000 2.841 378 V HA 0.515 4.635 4.120 -0.000 0.000 0.310 378 V C -0.688 175.409 176.094 0.005 0.000 1.090 378 V CA -0.296 62.007 62.300 0.005 0.000 0.930 378 V CB 1.956 33.783 31.823 0.008 0.000 1.014 378 V HN 0.813 nan 8.190 nan 0.000 0.425 379 I N 2.992 123.566 120.570 0.007 0.000 2.603 379 I HA 0.534 4.704 4.170 -0.000 0.000 0.300 379 I C -0.438 175.684 176.117 0.009 0.000 1.017 379 I CA -0.821 60.484 61.300 0.007 0.000 1.098 379 I CB 2.283 40.288 38.000 0.008 0.000 1.279 379 I HN 0.473 nan 8.210 nan 0.000 0.437 380 K N 4.663 125.068 120.400 0.007 0.000 2.358 380 K HA 0.525 4.845 4.320 -0.000 0.000 0.260 380 K C -1.148 175.456 176.600 0.007 0.000 0.956 380 K CA -0.681 55.611 56.287 0.007 0.000 0.834 380 K CB 2.407 34.910 32.500 0.006 0.000 1.102 380 K HN 0.250 nan 8.250 nan 0.000 0.431 381 V N 2.295 122.214 119.914 0.009 0.000 2.498 381 V HA 0.256 4.376 4.120 -0.000 0.000 0.279 381 V C 0.795 176.893 176.094 0.006 0.000 1.048 381 V CA -0.591 61.714 62.300 0.008 0.000 0.967 381 V CB 1.264 33.093 31.823 0.010 0.000 0.988 381 V HN 0.909 nan 8.190 nan 0.000 0.473 382 G N 3.052 111.855 108.800 0.005 0.000 2.395 382 G HA2 0.682 4.642 3.960 -0.000 0.000 0.283 382 G HA3 0.682 4.642 3.960 -0.000 0.000 0.283 382 G C -0.440 174.462 174.900 0.003 0.000 1.178 382 G CA 0.151 45.254 45.100 0.004 0.000 0.837 382 G HN 1.334 nan 8.290 nan 0.000 0.518 383 A N 0.515 123.337 122.820 0.003 0.000 2.547 383 A HA 0.710 5.030 4.320 -0.000 0.000 0.298 383 A C 0.543 178.128 177.584 0.002 0.000 1.062 383 A CA 0.345 52.384 52.037 0.002 0.000 0.748 383 A CB 0.702 19.704 19.000 0.003 0.000 1.288 383 A HN 1.752 nan 8.150 nan 0.000 0.396 384 A N 1.323 124.144 122.820 0.001 0.000 1.855 384 A HA 0.326 4.646 4.320 -0.000 0.000 0.215 384 A C 1.622 179.207 177.584 0.001 0.000 1.191 384 A CA 2.471 54.508 52.037 0.001 0.000 0.613 384 A CB -0.910 18.090 19.000 0.000 0.000 0.829 384 A HN 1.978 nan 8.150 nan 0.000 0.442 385 T N -3.658 110.896 114.554 0.001 0.000 2.867 385 T HA 0.441 4.791 4.350 -0.000 0.000 0.286 385 T C 0.755 175.457 174.700 0.003 0.000 1.022 385 T CA 0.245 62.346 62.100 0.001 0.000 0.933 385 T CB 1.442 70.310 68.868 -0.000 0.000 1.280 385 T HN 0.349 nan 8.240 nan 0.000 0.566 386 E N -0.640 119.562 120.200 0.003 0.000 2.132 386 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 386 E C 2.082 178.685 176.600 0.005 0.000 0.951 386 E CA 0.649 57.053 56.400 0.005 0.000 0.843 386 E CB 0.003 29.707 29.700 0.008 0.000 0.807 386 E HN 0.561 nan 8.360 nan 0.000 0.467 387 V N -0.437 119.478 119.914 0.002 0.000 3.186 387 V HA -0.145 3.975 4.120 -0.000 0.000 0.270 387 V C 1.740 177.833 176.094 -0.001 0.000 1.149 387 V CA 2.022 64.321 62.300 -0.001 0.000 1.160 387 V CB -0.479 31.340 31.823 -0.006 0.000 0.758 387 V HN 0.268 nan 8.190 nan 0.000 0.516 388 E N -0.153 120.047 120.200 0.000 0.000 2.094 388 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 388 E C 2.051 178.652 176.600 0.002 0.000 0.950 388 E CA 0.735 57.135 56.400 0.000 0.000 0.842 388 E CB -0.116 29.584 29.700 -0.000 0.000 0.816 388 E HN 0.433 nan 8.360 nan 0.000 0.465 389 M N 1.659 121.261 119.600 0.004 0.000 2.143 389 M HA -0.215 4.265 4.480 -0.000 0.000 0.258 389 M C 1.595 177.899 176.300 0.007 0.000 1.071 389 M CA 1.639 56.942 55.300 0.006 0.000 1.088 389 M CB -0.061 32.543 32.600 0.007 0.000 1.360 389 M HN -0.046 nan 8.290 nan 0.000 0.404 390 K N -0.307 120.097 120.400 0.007 0.000 1.969 390 K HA -0.219 4.101 4.320 -0.000 0.000 0.220 390 K C 1.888 178.491 176.600 0.005 0.000 1.040 390 K CA 1.882 58.174 56.287 0.008 0.000 0.981 390 K CB -0.941 31.565 32.500 0.009 0.000 0.746 390 K HN 0.351 nan 8.250 nan 0.000 0.444 391 E N 1.726 121.927 120.200 0.002 0.000 2.132 391 E HA -0.306 4.044 4.350 -0.000 0.000 0.218 391 E C 1.888 178.489 176.600 0.001 0.000 1.058 391 E CA 2.352 58.752 56.400 -0.000 0.000 0.882 391 E CB -0.257 29.442 29.700 -0.003 0.000 0.774 391 E HN 0.167 nan 8.360 nan 0.000 0.467 392 K N 0.763 121.165 120.400 0.003 0.000 1.980 392 K HA -0.228 4.092 4.320 -0.000 0.000 0.223 392 K C 2.173 178.778 176.600 0.008 0.000 1.052 392 K CA 2.513 58.803 56.287 0.005 0.000 0.974 392 K CB -0.655 31.848 32.500 0.005 0.000 0.734 392 K HN 0.170 nan 8.250 nan 0.000 0.447 393 K N -0.475 119.931 120.400 0.010 0.000 2.228 393 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 393 K C 1.738 178.348 176.600 0.018 0.000 1.045 393 K CA 1.349 57.645 56.287 0.015 0.000 0.931 393 K CB -0.273 32.236 32.500 0.015 0.000 0.727 393 K HN 0.317 nan 8.250 nan 0.000 0.458 394 A N 1.482 124.308 122.820 0.010 0.000 1.828 394 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 394 A C 2.025 179.611 177.584 0.003 0.000 1.203 394 A CA 1.604 53.643 52.037 0.004 0.000 0.614 394 A CB -0.605 18.393 19.000 -0.004 0.000 0.844 394 A HN 0.345 nan 8.150 nan 0.000 0.445 395 R N -0.484 120.017 120.500 0.001 0.000 2.139 395 R HA -0.130 4.210 4.340 -0.000 0.000 0.243 395 R C 1.911 178.223 176.300 0.019 0.000 1.145 395 R CA 1.440 57.541 56.100 0.003 0.000 0.976 395 R CB -0.767 29.534 30.300 0.002 0.000 0.866 395 R HN 0.412 nan 8.270 nan 0.000 0.449 396 V N 1.334 121.263 119.914 0.025 0.000 2.469 396 V HA -0.257 3.863 4.120 -0.000 0.000 0.251 396 V C 2.042 178.176 176.094 0.067 0.000 1.064 396 V CA 1.890 64.212 62.300 0.036 0.000 1.066 396 V CB -0.471 31.370 31.823 0.030 0.000 0.667 396 V HN 0.383 nan 8.190 nan 0.000 0.461 397 E N -0.164 120.086 120.200 0.084 0.000 2.051 397 E HA -0.171 4.179 4.350 -0.000 0.000 0.189 397 E C 1.989 178.751 176.600 0.269 0.000 0.979 397 E CA 1.178 57.690 56.400 0.187 0.000 0.803 397 E CB -0.230 29.576 29.700 0.177 0.000 0.761 397 E HN 0.592 nan 8.360 nan 0.000 0.451 398 D N 1.275 121.702 120.400 0.045 0.000 2.160 398 D HA -0.243 4.397 4.640 -0.000 0.000 0.189 398 D C 1.893 178.256 176.300 0.105 0.000 1.003 398 D CA 1.763 55.750 54.000 -0.020 0.000 0.846 398 D CB -0.543 40.237 40.800 -0.033 0.000 0.949 398 D HN 0.186 nan 8.370 nan 0.000 0.446 399 A N 1.302 124.172 122.820 0.083 0.000 1.859 399 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 399 A C 2.150 179.793 177.584 0.099 0.000 1.198 399 A CA 1.433 53.514 52.037 0.073 0.000 0.629 399 A CB -0.977 18.051 19.000 0.046 0.000 0.830 399 A HN 0.305 nan 8.150 nan 0.000 0.446 400 L N -0.599 120.693 121.223 0.115 0.000 2.089 400 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 400 L C 2.218 179.107 176.870 0.031 0.000 1.079 400 L CA 2.900 57.776 54.840 0.060 0.000 0.758 400 L CB -1.396 40.685 42.059 0.037 0.000 0.891 400 L HN 0.596 nan 8.230 nan 0.000 0.433 401 H N -0.275 118.800 119.070 0.009 0.000 2.260 401 H HA 0.059 4.615 4.556 -0.000 0.000 0.304 401 H C 2.260 177.595 175.328 0.012 0.000 1.059 401 H CA 1.483 57.538 56.048 0.011 0.000 1.305 401 H CB -0.735 29.035 29.762 0.013 0.000 1.388 401 H HN 0.389 nan 8.280 nan 0.000 0.496 402 A N 0.574 123.494 122.820 0.166 0.000 1.906 402 A HA -0.353 3.967 4.320 -0.000 0.000 0.222 402 A C 2.557 180.174 177.584 0.056 0.000 1.282 402 A CA 3.669 55.757 52.037 0.085 0.000 0.675 402 A CB -1.685 17.351 19.000 0.059 0.000 0.838 402 A HN 0.707 nan 8.150 nan 0.000 0.469 403 T N -2.279 112.302 114.554 0.045 0.000 2.580 403 T HA -0.279 4.071 4.350 -0.000 0.000 0.265 403 T C 1.906 176.617 174.700 0.018 0.000 1.063 403 T CA 1.514 63.628 62.100 0.024 0.000 1.170 403 T CB -0.565 68.312 68.868 0.016 0.000 0.863 403 T HN 0.471 nan 8.240 nan 0.000 0.418 404 R N 1.883 122.389 120.500 0.009 0.000 2.153 404 R HA -0.102 4.238 4.340 -0.000 0.000 0.252 404 R C 2.794 179.101 176.300 0.012 0.000 1.158 404 R CA 1.750 57.849 56.100 -0.002 0.000 0.975 404 R CB -1.359 28.924 30.300 -0.028 0.000 0.871 404 R HN 0.694 nan 8.270 nan 0.000 0.450 405 A N 0.491 123.328 122.820 0.028 0.000 1.930 405 A HA 0.112 4.432 4.320 -0.000 0.000 0.215 405 A C 2.371 179.968 177.584 0.021 0.000 1.176 405 A CA 1.234 53.290 52.037 0.030 0.000 0.632 405 A CB -0.375 18.652 19.000 0.046 0.000 0.819 405 A HN 0.333 nan 8.150 nan 0.000 0.445 406 A N -0.301 122.531 122.820 0.020 0.000 1.902 406 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 406 A C 2.205 179.796 177.584 0.011 0.000 1.181 406 A CA 1.762 53.808 52.037 0.015 0.000 0.623 406 A CB -0.900 18.108 19.000 0.015 0.000 0.818 406 A HN 0.346 nan 8.150 nan 0.000 0.443 407 V N 1.220 121.140 119.914 0.010 0.000 2.261 407 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 407 V C 2.592 178.690 176.094 0.007 0.000 1.047 407 V CA 2.418 64.722 62.300 0.007 0.000 1.015 407 V CB -1.031 30.795 31.823 0.005 0.000 0.642 407 V HN 0.917 nan 8.190 nan 0.000 0.446 408 E N 0.405 120.610 120.200 0.008 0.000 2.216 408 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 408 E C 1.761 178.365 176.600 0.008 0.000 0.988 408 E CA 1.454 57.859 56.400 0.008 0.000 0.834 408 E CB -0.045 29.660 29.700 0.010 0.000 0.772 408 E HN 0.705 nan 8.360 nan 0.000 0.479 409 E N 0.294 120.498 120.200 0.008 0.000 2.758 409 E HA 0.214 4.564 4.350 -0.000 0.000 0.215 409 E C 0.184 176.787 176.600 0.005 0.000 0.985 409 E CA 0.254 56.657 56.400 0.005 0.000 1.102 409 E CB 0.641 30.344 29.700 0.004 0.000 1.042 409 E HN 0.370 nan 8.360 nan 0.000 0.480 410 G N 0.168 108.971 108.800 0.006 0.000 2.697 410 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.240 410 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.240 410 G C -0.164 174.740 174.900 0.007 0.000 1.346 410 G CA -0.251 44.853 45.100 0.006 0.000 0.887 410 G HN 0.728 nan 8.290 nan 0.000 0.569 411 V N -3.460 116.458 119.914 0.007 0.000 3.182 411 V HA 0.996 5.116 4.120 -0.000 0.000 0.308 411 V C 0.506 176.604 176.094 0.007 0.000 1.240 411 V CA 0.121 62.425 62.300 0.007 0.000 1.063 411 V CB 1.180 33.008 31.823 0.008 0.000 1.076 411 V HN 2.561 nan 8.190 nan 0.000 0.446 412 V N -2.837 117.082 119.914 0.008 0.000 3.206 412 V HA 0.999 5.119 4.120 -0.000 0.000 0.305 412 V C 0.240 176.341 176.094 0.011 0.000 1.257 412 V CA -0.731 61.575 62.300 0.010 0.000 1.057 412 V CB 1.233 33.061 31.823 0.008 0.000 1.075 412 V HN 2.327 nan 8.190 nan 0.000 0.443 413 A N 1.091 123.919 122.820 0.014 0.000 2.548 413 A HA 0.618 4.938 4.320 -0.000 0.000 0.247 413 A C 0.981 178.571 177.584 0.010 0.000 1.067 413 A CA 0.749 52.795 52.037 0.015 0.000 0.757 413 A CB -0.611 18.403 19.000 0.023 0.000 0.996 413 A HN 2.085 nan 8.150 nan 0.000 0.504 414 G N 1.234 110.038 108.800 0.005 0.000 2.514 414 G HA2 0.484 4.444 3.960 -0.000 0.000 0.245 414 G HA3 0.484 4.444 3.960 -0.000 0.000 0.245 414 G C 1.257 176.159 174.900 0.003 0.000 1.488 414 G CA 0.009 45.110 45.100 0.003 0.000 1.063 414 G HN 2.247 nan 8.290 nan 0.000 0.557 415 G N -1.979 106.821 108.800 0.001 0.000 2.187 415 G HA2 0.189 4.149 3.960 -0.000 0.000 0.261 415 G HA3 0.189 4.149 3.960 -0.000 0.000 0.261 415 G C 1.509 176.416 174.900 0.012 0.000 1.000 415 G CA 1.253 46.356 45.100 0.006 0.000 0.718 415 G HN 2.460 nan 8.290 nan 0.000 0.519 416 G N -2.346 106.460 108.800 0.010 0.000 2.225 416 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.267 416 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.267 416 G C 1.405 176.314 174.900 0.015 0.000 1.024 416 G CA 1.499 46.606 45.100 0.011 0.000 0.784 416 G HN 1.817 nan 8.290 nan 0.000 0.507 417 V N -0.065 119.860 119.914 0.018 0.000 2.302 417 V HA 0.244 4.364 4.120 -0.000 0.000 0.243 417 V C 3.008 179.118 176.094 0.027 0.000 1.036 417 V CA 2.463 64.778 62.300 0.026 0.000 1.020 417 V CB -0.554 31.285 31.823 0.027 0.000 0.657 417 V HN 1.307 nan 8.190 nan 0.000 0.453 418 A N 0.264 123.097 122.820 0.022 0.000 1.882 418 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 418 A C 2.139 179.734 177.584 0.017 0.000 1.253 418 A CA 2.767 54.815 52.037 0.019 0.000 0.664 418 A CB -1.139 17.869 19.000 0.013 0.000 0.838 418 A HN 0.530 nan 8.150 nan 0.000 0.460 419 L N -0.784 120.447 121.223 0.013 0.000 1.971 419 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 419 L C 2.489 179.368 176.870 0.015 0.000 1.072 419 L CA 2.160 57.007 54.840 0.011 0.000 0.758 419 L CB -0.631 41.433 42.059 0.008 0.000 0.889 419 L HN 0.562 nan 8.230 nan 0.000 0.433 420 I N -1.407 119.174 120.570 0.018 0.000 2.315 420 I HA -0.393 3.777 4.170 -0.000 0.000 0.251 420 I C 2.675 178.809 176.117 0.027 0.000 1.125 420 I CA 1.114 62.427 61.300 0.023 0.000 1.392 420 I CB -0.049 37.967 38.000 0.027 0.000 1.065 420 I HN 0.248 nan 8.210 nan 0.000 0.424 421 R N 0.527 121.045 120.500 0.030 0.000 2.064 421 R HA -0.138 4.202 4.340 -0.000 0.000 0.228 421 R C 2.299 178.613 176.300 0.024 0.000 1.144 421 R CA 2.174 58.294 56.100 0.034 0.000 0.932 421 R CB -1.220 29.102 30.300 0.037 0.000 0.833 421 R HN 0.442 nan 8.270 nan 0.000 0.429 422 V N -0.031 119.894 119.914 0.018 0.000 2.794 422 V HA -0.143 3.977 4.120 -0.000 0.000 0.260 422 V C 1.862 177.963 176.094 0.012 0.000 1.103 422 V CA 2.040 64.347 62.300 0.013 0.000 1.125 422 V CB -0.891 30.936 31.823 0.008 0.000 0.702 422 V HN 0.347 nan 8.190 nan 0.000 0.494 423 A N 1.547 124.375 122.820 0.013 0.000 1.873 423 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 423 A C 2.627 180.219 177.584 0.013 0.000 1.186 423 A CA 2.411 54.455 52.037 0.012 0.000 0.616 423 A CB -1.135 17.873 19.000 0.013 0.000 0.823 423 A HN 1.037 nan 8.150 nan 0.000 0.442 424 S N 0.165 115.874 115.700 0.016 0.000 2.399 424 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 424 S C 1.729 176.337 174.600 0.013 0.000 1.022 424 S CA 1.464 59.673 58.200 0.016 0.000 0.983 424 S CB -0.409 62.803 63.200 0.021 0.000 0.803 424 S HN 0.597 nan 8.310 nan 0.000 0.480 425 K N 0.895 121.303 120.400 0.013 0.000 2.280 425 K HA 0.118 4.438 4.320 -0.000 0.000 0.202 425 K C 1.001 177.605 176.600 0.008 0.000 1.047 425 K CA 0.904 57.197 56.287 0.010 0.000 0.942 425 K CB -0.325 32.181 32.500 0.010 0.000 0.739 425 K HN 0.460 nan 8.250 nan 0.000 0.457 426 L N -0.233 120.995 121.223 0.007 0.000 2.872 426 L HA 0.250 4.590 4.340 -0.000 0.000 0.245 426 L C 1.569 178.442 176.870 0.006 0.000 1.211 426 L CA -0.361 54.483 54.840 0.006 0.000 1.013 426 L CB 0.302 42.364 42.059 0.005 0.000 1.326 426 L HN -0.008 nan 8.230 nan 0.000 0.525 427 A N -0.139 122.685 122.820 0.007 0.000 2.131 427 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 427 A C 1.444 179.031 177.584 0.005 0.000 1.158 427 A CA 1.503 53.543 52.037 0.006 0.000 0.665 427 A CB -0.188 18.816 19.000 0.007 0.000 0.795 427 A HN 0.406 nan 8.150 nan 0.000 0.460 428 D N -1.231 119.172 120.400 0.004 0.000 2.431 428 D HA 0.169 4.809 4.640 -0.000 0.000 0.213 428 D C -0.095 176.207 176.300 0.003 0.000 1.130 428 D CA -0.337 53.665 54.000 0.004 0.000 0.834 428 D CB 0.206 41.008 40.800 0.003 0.000 0.985 428 D HN 0.315 nan 8.370 nan 0.000 0.504 429 L N 2.028 123.253 121.223 0.004 0.000 2.453 429 L HA 0.161 4.501 4.340 -0.000 0.000 0.272 429 L C 0.120 176.992 176.870 0.003 0.000 1.182 429 L CA 0.507 55.349 54.840 0.003 0.000 0.858 429 L CB 0.116 42.177 42.059 0.003 0.000 1.120 429 L HN -0.197 nan 8.230 nan 0.000 0.474 430 R N 3.003 123.505 120.500 0.003 0.000 2.855 430 R HA 0.809 5.149 4.340 -0.000 0.000 0.266 430 R C -0.507 175.795 176.300 0.003 0.000 1.034 430 R CA -0.513 55.589 56.100 0.003 0.000 0.944 430 R CB 1.522 31.824 30.300 0.003 0.000 1.219 430 R HN 0.808 nan 8.270 nan 0.000 0.474 431 G N -0.620 108.182 108.800 0.003 0.000 2.818 431 G HA2 0.270 4.230 3.960 -0.000 0.000 0.286 431 G HA3 0.270 4.230 3.960 -0.000 0.000 0.286 431 G C 0.054 174.956 174.900 0.004 0.000 1.364 431 G CA -0.464 44.638 45.100 0.004 0.000 0.938 431 G HN 0.411 nan 8.290 nan 0.000 0.490 432 Q N -0.501 119.301 119.800 0.004 0.000 2.290 432 Q HA -0.148 4.192 4.340 -0.000 0.000 0.211 432 Q C 0.901 176.903 176.000 0.003 0.000 0.991 432 Q CA 1.783 57.588 55.803 0.004 0.000 0.893 432 Q CB -0.127 28.613 28.738 0.004 0.000 0.913 432 Q HN 0.634 nan 8.270 nan 0.000 0.428 433 N N -1.906 116.796 118.700 0.004 0.000 2.972 433 N HA 0.012 4.752 4.740 -0.000 0.000 0.262 433 N C 0.219 175.731 175.510 0.003 0.000 1.478 433 N CA -0.325 52.727 53.050 0.003 0.000 0.841 433 N CB 1.048 39.537 38.487 0.004 0.000 1.512 433 N HN -0.213 nan 8.380 nan 0.000 0.548 434 E N 0.645 120.847 120.200 0.003 0.000 2.007 434 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 434 E C 0.540 177.142 176.600 0.004 0.000 0.999 434 E CA 2.001 58.403 56.400 0.003 0.000 0.811 434 E CB -0.733 28.968 29.700 0.003 0.000 0.762 434 E HN 0.609 nan 8.360 nan 0.000 0.450 435 D N 0.386 120.788 120.400 0.004 0.000 2.268 435 D HA -0.261 4.379 4.640 -0.000 0.000 0.189 435 D C 2.060 178.363 176.300 0.005 0.000 1.010 435 D CA 2.004 56.007 54.000 0.004 0.000 0.862 435 D CB -0.397 40.406 40.800 0.005 0.000 0.943 435 D HN 0.337 nan 8.370 nan 0.000 0.451 436 Q N -0.327 119.476 119.800 0.005 0.000 2.133 436 Q HA -0.193 4.147 4.340 -0.000 0.000 0.208 436 Q C 1.921 177.924 176.000 0.005 0.000 0.991 436 Q CA 1.323 57.129 55.803 0.005 0.000 0.867 436 Q CB -0.124 28.616 28.738 0.005 0.000 0.911 436 Q HN 0.380 nan 8.270 nan 0.000 0.417 437 N N -0.201 118.502 118.700 0.004 0.000 2.120 437 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 437 N C 1.906 177.419 175.510 0.004 0.000 1.024 437 N CA 1.259 54.311 53.050 0.004 0.000 0.852 437 N CB -0.398 38.091 38.487 0.003 0.000 1.003 437 N HN 0.080 nan 8.380 nan 0.000 0.424 438 V N 1.298 121.214 119.914 0.004 0.000 2.261 438 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 438 V C 2.584 178.681 176.094 0.005 0.000 1.047 438 V CA 2.090 64.393 62.300 0.004 0.000 1.015 438 V CB -1.397 30.428 31.823 0.004 0.000 0.642 438 V HN 0.343 nan 8.190 nan 0.000 0.446 439 G N -0.058 108.745 108.800 0.005 0.000 2.503 439 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.221 439 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.221 439 G C 1.523 176.426 174.900 0.006 0.000 1.131 439 G CA 1.422 46.525 45.100 0.006 0.000 0.756 439 G HN 0.505 nan 8.290 nan 0.000 0.572 440 I N -0.148 120.425 120.570 0.005 0.000 2.110 440 I HA -0.089 4.081 4.170 -0.000 0.000 0.236 440 I C 2.749 178.869 176.117 0.005 0.000 1.068 440 I CA 1.233 62.536 61.300 0.005 0.000 1.333 440 I CB -0.283 37.720 38.000 0.004 0.000 1.054 440 I HN -0.003 nan 8.210 nan 0.000 0.402 441 K N 0.937 121.340 120.400 0.005 0.000 2.077 441 K HA -0.193 4.127 4.320 -0.000 0.000 0.213 441 K C 1.904 178.507 176.600 0.005 0.000 1.051 441 K CA 1.420 57.709 56.287 0.005 0.000 0.929 441 K CB -0.918 31.584 32.500 0.004 0.000 0.715 441 K HN 0.132 nan 8.250 nan 0.000 0.451 442 V N 0.508 120.425 119.914 0.005 0.000 2.220 442 V HA -0.364 3.756 4.120 -0.000 0.000 0.250 442 V C 2.237 178.335 176.094 0.006 0.000 1.056 442 V CA 2.323 64.627 62.300 0.006 0.000 1.016 442 V CB -1.038 30.789 31.823 0.006 0.000 0.639 442 V HN 0.483 nan 8.190 nan 0.000 0.446 443 A N -0.187 122.637 122.820 0.006 0.000 1.873 443 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 443 A C 2.194 179.782 177.584 0.006 0.000 1.193 443 A CA 2.445 54.486 52.037 0.007 0.000 0.629 443 A CB -0.772 18.232 19.000 0.006 0.000 0.826 443 A HN 0.537 nan 8.150 nan 0.000 0.447 444 L N -1.335 119.892 121.223 0.006 0.000 2.013 444 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 444 L C 2.814 179.688 176.870 0.007 0.000 1.073 444 L CA 2.079 56.922 54.840 0.006 0.000 0.753 444 L CB -0.648 41.415 42.059 0.006 0.000 0.890 444 L HN 0.441 nan 8.230 nan 0.000 0.432 445 R N 0.236 120.740 120.500 0.006 0.000 2.103 445 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 445 R C 2.271 178.575 176.300 0.006 0.000 1.142 445 R CA 1.621 57.724 56.100 0.006 0.000 0.960 445 R CB -0.285 30.018 30.300 0.005 0.000 0.858 445 R HN 0.412 nan 8.270 nan 0.000 0.439 446 A N 0.302 123.125 122.820 0.006 0.000 2.121 446 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 446 A C 1.920 179.508 177.584 0.006 0.000 1.154 446 A CA 1.029 53.070 52.037 0.006 0.000 0.679 446 A CB -0.305 18.700 19.000 0.008 0.000 0.795 446 A HN 0.337 nan 8.150 nan 0.000 0.458 447 M N -0.497 119.107 119.600 0.007 0.000 2.686 447 M HA -0.055 4.425 4.480 -0.000 0.000 0.246 447 M C 1.061 177.365 176.300 0.008 0.000 1.096 447 M CA 0.835 56.140 55.300 0.007 0.000 1.076 447 M CB -0.263 32.341 32.600 0.007 0.000 1.504 447 M HN 0.426 nan 8.290 nan 0.000 0.524 448 E N 0.577 120.781 120.200 0.007 0.000 2.474 448 E HA 0.080 4.430 4.350 -0.000 0.000 0.194 448 E C 2.050 178.651 176.600 0.002 0.000 1.041 448 E CA 0.277 56.680 56.400 0.006 0.000 0.874 448 E CB 0.118 29.821 29.700 0.005 0.000 0.914 448 E HN 0.492 nan 8.360 nan 0.000 0.498 449 A N 2.524 125.346 122.820 0.003 0.000 1.849 449 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 449 A C -0.316 177.269 177.584 0.001 0.000 1.202 449 A CA 1.409 53.447 52.037 0.002 0.000 0.629 449 A CB -1.585 17.417 19.000 0.004 0.000 0.834 449 A HN 0.107 nan 8.150 nan 0.000 0.447 450 P HA -0.215 nan 4.420 nan 0.000 0.214 450 P C 1.853 179.154 177.300 0.002 0.000 1.169 450 P CA 1.322 64.424 63.100 0.004 0.000 0.908 450 P CB -0.159 31.545 31.700 0.006 0.000 0.791 451 L N -0.120 121.105 121.223 0.003 0.000 1.956 451 L HA -0.233 4.107 4.340 -0.000 0.000 0.216 451 L C 2.437 179.300 176.870 -0.012 0.000 1.073 451 L CA 2.039 56.880 54.840 0.001 0.000 0.762 451 L CB -0.511 41.550 42.059 0.003 0.000 0.889 451 L HN -0.055 nan 8.230 nan 0.000 0.433 452 R N -1.065 119.425 120.500 -0.016 0.000 2.339 452 R HA -0.112 4.228 4.340 -0.000 0.000 0.199 452 R C 1.834 178.121 176.300 -0.022 0.000 1.018 452 R CA 0.471 56.554 56.100 -0.028 0.000 1.036 452 R CB -0.247 30.037 30.300 -0.026 0.000 0.899 452 R HN 0.441 nan 8.270 nan 0.000 0.473 453 Q N 1.264 121.056 119.800 -0.013 0.000 2.165 453 Q HA 0.133 4.473 4.340 -0.000 0.000 0.197 453 Q C 2.057 178.052 176.000 -0.009 0.000 0.952 453 Q CA 0.914 56.711 55.803 -0.009 0.000 0.848 453 Q CB 0.072 28.808 28.738 -0.004 0.000 0.931 453 Q HN 0.420 nan 8.270 nan 0.000 0.470 454 I N 0.105 120.672 120.570 -0.005 0.000 2.151 454 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 454 I C 2.270 178.388 176.117 0.001 0.000 1.080 454 I CA 1.053 62.355 61.300 0.003 0.000 1.339 454 I CB -0.411 37.596 38.000 0.012 0.000 1.039 454 I HN -0.023 nan 8.210 nan 0.000 0.409 455 V N 0.550 120.452 119.914 -0.020 0.000 2.261 455 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 455 V C 2.394 178.465 176.094 -0.039 0.000 1.047 455 V CA 1.585 63.853 62.300 -0.054 0.000 1.015 455 V CB -0.560 31.187 31.823 -0.127 0.000 0.642 455 V HN 0.332 nan 8.190 nan 0.000 0.446 456 L N 0.692 121.895 121.223 -0.033 0.000 2.187 456 L HA -0.129 4.211 4.340 -0.000 0.000 0.213 456 L C 1.812 178.674 176.870 -0.013 0.000 1.100 456 L CA 1.793 56.619 54.840 -0.024 0.000 0.765 456 L CB -1.247 40.800 42.059 -0.020 0.000 0.904 456 L HN 0.439 nan 8.230 nan 0.000 0.437 457 N N -2.340 116.355 118.700 -0.008 0.000 2.501 457 N HA -0.051 4.689 4.740 -0.000 0.000 0.195 457 N C 0.668 176.180 175.510 0.002 0.000 1.213 457 N CA 0.286 53.335 53.050 -0.003 0.000 0.864 457 N CB -0.019 38.468 38.487 -0.001 0.000 0.999 457 N HN 0.334 nan 8.380 nan 0.000 0.454 458 C N -0.371 118.930 119.300 0.003 0.000 3.386 458 C HA 0.314 4.774 4.460 -0.000 0.000 0.279 458 C C 1.464 176.457 174.990 0.005 0.000 1.508 458 C CA -0.589 58.436 59.018 0.013 0.000 1.801 458 C CB -0.512 27.250 27.740 0.036 0.000 2.798 458 C HN 0.530 nan 8.230 nan 0.000 0.605 459 G N 2.215 111.013 108.800 -0.003 0.000 2.305 459 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.287 459 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.287 459 G C -0.383 174.511 174.900 -0.010 0.000 1.036 459 G CA 0.498 45.595 45.100 -0.006 0.000 0.887 459 G HN 0.703 nan 8.290 nan 0.000 0.505 460 E N -0.113 120.072 120.200 -0.025 0.000 2.343 460 E HA 0.309 4.659 4.350 -0.000 0.000 0.270 460 E C -0.321 176.241 176.600 -0.063 0.000 0.895 460 E CA -1.091 55.283 56.400 -0.044 0.000 0.767 460 E CB 1.108 30.768 29.700 -0.067 0.000 1.248 460 E HN 0.265 nan 8.360 nan 0.000 0.440 461 E N 2.534 122.698 120.200 -0.059 0.000 2.757 461 E HA -0.061 4.289 4.350 -0.000 0.000 0.238 461 E C -1.990 174.562 176.600 -0.080 0.000 1.057 461 E CA -0.738 55.630 56.400 -0.054 0.000 0.952 461 E CB -0.032 29.644 29.700 -0.040 0.000 0.934 461 E HN 0.290 nan 8.360 nan 0.000 0.518 462 P HA -0.180 nan 4.420 nan 0.000 0.215 462 P C 1.550 178.815 177.300 -0.057 0.000 1.157 462 P CA 1.501 64.560 63.100 -0.068 0.000 0.863 462 P CB 0.178 31.853 31.700 -0.042 0.000 0.787 463 S N -1.084 114.593 115.700 -0.038 0.000 2.382 463 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 463 S C 2.057 176.643 174.600 -0.023 0.000 1.027 463 S CA 1.265 59.450 58.200 -0.025 0.000 0.991 463 S CB -1.745 61.445 63.200 -0.016 0.000 0.823 463 S HN -0.070 nan 8.310 nan 0.000 0.469 464 V N 1.782 121.678 119.914 -0.030 0.000 2.270 464 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 464 V C 2.636 178.723 176.094 -0.011 0.000 1.043 464 V CA 1.623 63.912 62.300 -0.019 0.000 1.014 464 V CB -0.777 31.036 31.823 -0.016 0.000 0.645 464 V HN 0.424 nan 8.190 nan 0.000 0.447 465 V N 0.253 120.133 119.914 -0.057 0.000 2.214 465 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 465 V C 2.744 178.854 176.094 0.026 0.000 1.051 465 V CA 2.353 64.623 62.300 -0.050 0.000 1.003 465 V CB -1.431 30.189 31.823 -0.337 0.000 0.635 465 V HN 0.575 nan 8.190 nan 0.000 0.447 466 A N 0.440 123.248 122.820 -0.020 0.000 1.923 466 A HA -0.402 3.918 4.320 -0.000 0.000 0.222 466 A C 2.017 179.621 177.584 0.032 0.000 1.258 466 A CA 2.762 54.805 52.037 0.009 0.000 0.670 466 A CB -1.084 17.912 19.000 -0.006 0.000 0.834 466 A HN 0.674 nan 8.150 nan 0.000 0.470 467 N N -0.534 118.179 118.700 0.021 0.000 2.000 467 N HA -0.189 4.551 4.740 -0.000 0.000 0.198 467 N C 2.115 177.647 175.510 0.036 0.000 1.057 467 N CA 2.877 55.940 53.050 0.022 0.000 0.858 467 N CB -1.336 37.156 38.487 0.008 0.000 1.057 467 N HN 0.769 nan 8.380 nan 0.000 0.423 468 T N -0.176 114.389 114.554 0.019 0.000 2.685 468 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 468 T C 2.110 176.877 174.700 0.111 0.000 1.034 468 T CA 1.909 64.002 62.100 -0.012 0.000 1.149 468 T CB -0.900 67.834 68.868 -0.223 0.000 0.860 468 T HN 0.003 nan 8.240 nan 0.000 0.449 469 V N 1.803 121.790 119.914 0.121 0.000 2.407 469 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 469 V C 2.815 179.010 176.094 0.169 0.000 1.055 469 V CA 1.968 64.349 62.300 0.135 0.000 1.049 469 V CB -0.593 31.291 31.823 0.103 0.000 0.662 469 V HN 0.567 nan 8.190 nan 0.000 0.455 470 K N 0.204 120.670 120.400 0.109 0.000 2.288 470 K HA -0.013 4.307 4.320 -0.000 0.000 0.201 470 K C 2.212 178.865 176.600 0.089 0.000 1.048 470 K CA 1.072 57.411 56.287 0.086 0.000 0.956 470 K CB -0.395 32.135 32.500 0.051 0.000 0.746 470 K HN 0.555 nan 8.250 nan 0.000 0.461 471 G N 1.573 110.429 108.800 0.094 0.000 2.408 471 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 471 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 471 G C 0.886 175.818 174.900 0.054 0.000 1.150 471 G CA 0.639 45.772 45.100 0.055 0.000 0.776 471 G HN 0.363 nan 8.290 nan 0.000 0.542 472 G N -0.411 108.495 108.800 0.177 0.000 2.590 472 G HA2 0.418 4.378 3.960 -0.000 0.000 0.276 472 G HA3 0.418 4.378 3.960 -0.000 0.000 0.276 472 G C -0.777 174.184 174.900 0.102 0.000 1.337 472 G CA -0.047 45.122 45.100 0.116 0.000 1.030 472 G HN 0.312 nan 8.290 nan 0.000 0.534 473 D N -2.787 117.661 120.400 0.081 0.000 2.714 473 D HA 0.535 5.175 4.640 -0.000 0.000 0.278 473 D C 1.099 177.462 176.300 0.105 0.000 1.102 473 D CA 0.384 54.423 54.000 0.066 0.000 1.108 473 D CB 0.806 41.613 40.800 0.012 0.000 1.444 473 D HN 0.740 nan 8.370 nan 0.000 0.568 474 G N 0.462 109.305 108.800 0.070 0.000 2.667 474 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.379 474 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.379 474 G C 0.368 175.326 174.900 0.097 0.000 1.236 474 G CA 0.887 46.029 45.100 0.070 0.000 0.946 474 G HN 0.669 nan 8.290 nan 0.000 0.573 475 N N -0.019 118.742 118.700 0.101 0.000 2.313 475 N HA 0.173 4.913 4.740 -0.000 0.000 0.207 475 N C 0.065 175.671 175.510 0.159 0.000 1.141 475 N CA -0.269 52.843 53.050 0.103 0.000 0.830 475 N CB 0.258 38.788 38.487 0.070 0.000 1.008 475 N HN 0.444 nan 8.380 nan 0.000 0.481 476 Y N 1.964 122.295 120.300 0.052 0.000 2.620 476 Y HA 0.258 4.808 4.550 -0.000 0.000 0.330 476 Y C 0.466 176.432 175.900 0.109 0.000 1.186 476 Y CA 0.012 58.158 58.100 0.077 0.000 1.467 476 Y CB 0.341 38.841 38.460 0.067 0.000 1.262 476 Y HN 0.014 nan 8.280 nan 0.000 0.550 477 G N 4.891 113.557 108.800 -0.224 0.000 2.732 477 G HA2 0.277 4.237 3.960 -0.000 0.000 0.296 477 G HA3 0.277 4.237 3.960 -0.000 0.000 0.296 477 G C -2.357 172.431 174.900 -0.186 0.000 1.448 477 G CA -1.012 43.980 45.100 -0.180 0.000 0.911 477 G HN 0.676 nan 8.290 nan 0.000 0.528 478 Y N 1.991 122.125 120.300 -0.277 0.000 2.411 478 Y HA 0.430 4.980 4.550 -0.000 0.000 0.333 478 Y C 0.348 176.056 175.900 -0.320 0.000 1.186 478 Y CA -0.250 57.544 58.100 -0.510 0.000 1.381 478 Y CB 1.115 39.230 38.460 -0.576 0.000 1.273 478 Y HN 0.450 nan 8.280 nan 0.000 0.546 479 N N 4.750 122.882 118.700 -0.947 0.000 2.609 479 N HA 0.236 4.976 4.740 -0.000 0.000 0.234 479 N C 0.274 175.310 175.510 -0.790 0.000 1.001 479 N CA 0.426 53.118 53.050 -0.597 0.000 0.926 479 N CB 1.217 39.455 38.487 -0.415 0.000 1.130 479 N HN 0.908 nan 8.380 nan 0.000 0.510 480 A N 3.762 126.376 122.820 -0.344 0.000 1.917 480 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 480 A C 2.081 179.592 177.584 -0.122 0.000 1.182 480 A CA 2.082 54.082 52.037 -0.062 0.000 0.633 480 A CB -0.719 18.329 19.000 0.080 0.000 0.819 480 A HN 0.701 nan 8.150 nan 0.000 0.448 481 A N -0.667 122.072 122.820 -0.135 0.000 1.902 481 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 481 A C 2.356 179.867 177.584 -0.123 0.000 1.181 481 A CA 2.517 54.494 52.037 -0.100 0.000 0.623 481 A CB -1.114 17.838 19.000 -0.081 0.000 0.818 481 A HN 0.880 nan 8.150 nan 0.000 0.443 482 T N -3.776 110.663 114.554 -0.191 0.000 3.060 482 T HA 0.224 4.574 4.350 -0.000 0.000 0.249 482 T C 0.311 174.880 174.700 -0.218 0.000 1.079 482 T CA 0.714 62.711 62.100 -0.172 0.000 1.013 482 T CB -0.314 68.454 68.868 -0.166 0.000 0.975 482 T HN 0.579 nan 8.240 nan 0.000 0.518 483 E N 1.572 121.561 120.200 -0.352 0.000 2.476 483 E HA -0.179 4.171 4.350 -0.000 0.000 0.251 483 E C -0.452 175.893 176.600 -0.425 0.000 1.130 483 E CA 0.871 57.057 56.400 -0.356 0.000 0.736 483 E CB -1.671 28.003 29.700 -0.044 0.000 1.298 483 E HN 0.974 nan 8.360 nan 0.000 0.400 484 E N -0.915 118.870 120.200 -0.692 0.000 2.352 484 E HA 0.424 4.774 4.350 -0.000 0.000 0.280 484 E C -0.736 175.580 176.600 -0.473 0.000 0.930 484 E CA -0.959 55.209 56.400 -0.387 0.000 0.765 484 E CB 0.810 30.443 29.700 -0.111 0.000 1.219 484 E HN 0.027 nan 8.360 nan 0.000 0.434 485 Y N 1.244 121.474 120.300 -0.117 0.000 2.296 485 Y HA 0.612 5.162 4.550 -0.000 0.000 0.343 485 Y C 1.379 177.262 175.900 -0.028 0.000 1.292 485 Y CA 1.274 59.294 58.100 -0.132 0.000 1.490 485 Y CB 0.932 39.321 38.460 -0.118 0.000 1.359 485 Y HN 0.925 nan 8.280 nan 0.000 0.599 486 G N -0.044 108.846 108.800 0.149 0.000 2.351 486 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.279 486 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.279 486 G C -1.764 173.239 174.900 0.171 0.000 1.297 486 G CA -1.126 44.102 45.100 0.214 0.000 0.886 486 G HN 0.603 nan 8.290 nan 0.000 0.493 487 N N 1.308 120.083 118.700 0.124 0.000 2.415 487 N HA 0.160 4.900 4.740 -0.000 0.000 0.246 487 N C 1.849 177.384 175.510 0.041 0.000 1.078 487 N CA -0.537 52.570 53.050 0.096 0.000 0.942 487 N CB 0.735 39.270 38.487 0.079 0.000 1.140 487 N HN 0.398 nan 8.380 nan 0.000 0.501 488 M N 3.162 122.779 119.600 0.029 0.000 2.143 488 M HA -0.212 4.268 4.480 -0.000 0.000 0.258 488 M C 1.464 177.767 176.300 0.005 0.000 1.071 488 M CA 1.290 56.591 55.300 0.002 0.000 1.088 488 M CB -0.577 32.025 32.600 0.004 0.000 1.360 488 M HN 0.538 nan 8.290 nan 0.000 0.404 489 I N 0.062 120.642 120.570 0.018 0.000 2.333 489 I HA -0.197 3.973 4.170 -0.000 0.000 0.246 489 I C 1.884 178.007 176.117 0.010 0.000 1.106 489 I CA 1.142 62.450 61.300 0.013 0.000 1.411 489 I CB -1.472 36.539 38.000 0.018 0.000 1.082 489 I HN 0.254 nan 8.210 nan 0.000 0.420 490 D N 0.748 121.158 120.400 0.016 0.000 2.218 490 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 490 D C 2.188 178.490 176.300 0.004 0.000 0.976 490 D CA 1.052 55.059 54.000 0.012 0.000 0.853 490 D CB -0.029 40.783 40.800 0.020 0.000 0.939 490 D HN 0.356 nan 8.370 nan 0.000 0.481 491 M N -0.615 118.984 119.600 -0.001 0.000 2.595 491 M HA 0.104 4.584 4.480 -0.000 0.000 0.248 491 M C 1.172 177.462 176.300 -0.016 0.000 1.119 491 M CA 0.625 55.916 55.300 -0.015 0.000 1.079 491 M CB 0.326 32.907 32.600 -0.030 0.000 1.472 491 M HN 0.028 nan 8.290 nan 0.000 0.501 492 G N 2.201 110.996 108.800 -0.009 0.000 2.176 492 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.252 492 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.252 492 G C 0.086 174.979 174.900 -0.010 0.000 1.024 492 G CA -0.210 44.886 45.100 -0.008 0.000 0.755 492 G HN 0.547 nan 8.290 nan 0.000 0.507 493 I N 1.514 122.076 120.570 -0.013 0.000 2.234 493 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 493 I C 0.627 176.740 176.117 -0.006 0.000 1.131 493 I CA -0.332 60.959 61.300 -0.015 0.000 1.335 493 I CB 0.001 37.985 38.000 -0.027 0.000 1.511 493 I HN 0.045 nan 8.210 nan 0.000 0.588 494 L N 3.093 124.315 121.223 -0.002 0.000 2.309 494 L HA 0.580 4.920 4.340 -0.000 0.000 0.282 494 L C -0.688 176.185 176.870 0.005 0.000 1.036 494 L CA -0.831 54.010 54.840 0.003 0.000 0.806 494 L CB 1.243 43.305 42.059 0.005 0.000 1.220 494 L HN 0.227 nan 8.230 nan 0.000 0.429 495 D N 3.388 123.792 120.400 0.006 0.000 2.344 495 D HA 0.288 4.928 4.640 -0.000 0.000 0.239 495 D C -2.438 173.868 176.300 0.009 0.000 1.064 495 D CA -1.439 52.566 54.000 0.008 0.000 0.829 495 D CB 1.844 42.648 40.800 0.007 0.000 1.129 495 D HN 0.275 nan 8.370 nan 0.000 0.506 496 P HA -0.049 nan 4.420 nan 0.000 0.258 496 P C 0.843 178.149 177.300 0.009 0.000 1.187 496 P CA 0.017 63.125 63.100 0.013 0.000 0.767 496 P CB 0.744 32.456 31.700 0.021 0.000 0.770 497 T N 3.363 117.920 114.554 0.005 0.000 2.653 497 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 497 T C 1.689 176.385 174.700 -0.006 0.000 1.037 497 T CA 2.002 64.102 62.100 -0.000 0.000 1.159 497 T CB -0.416 68.452 68.868 -0.001 0.000 0.859 497 T HN 0.525 nan 8.240 nan 0.000 0.449 498 K N 0.794 121.193 120.400 -0.002 0.000 2.089 498 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 498 K C 2.418 179.010 176.600 -0.012 0.000 1.048 498 K CA 1.988 58.270 56.287 -0.008 0.000 0.926 498 K CB -0.436 32.068 32.500 0.007 0.000 0.714 498 K HN 0.418 nan 8.250 nan 0.000 0.448 499 V N -0.954 118.962 119.914 0.004 0.000 2.270 499 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 499 V C 1.928 178.018 176.094 -0.007 0.000 1.043 499 V CA 2.321 64.627 62.300 0.009 0.000 1.014 499 V CB -1.340 30.496 31.823 0.021 0.000 0.645 499 V HN 0.329 nan 8.190 nan 0.000 0.447 500 T N 0.574 115.124 114.554 -0.006 0.000 2.685 500 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 500 T C 2.058 176.740 174.700 -0.030 0.000 1.034 500 T CA 2.369 64.462 62.100 -0.011 0.000 1.149 500 T CB -0.525 68.339 68.868 -0.007 0.000 0.860 500 T HN 0.549 nan 8.240 nan 0.000 0.449 501 R N 1.076 121.550 120.500 -0.044 0.000 2.070 501 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 501 R C 2.615 178.831 176.300 -0.139 0.000 1.138 501 R CA 1.912 57.967 56.100 -0.075 0.000 0.936 501 R CB -0.816 29.441 30.300 -0.071 0.000 0.839 501 R HN 0.349 nan 8.270 nan 0.000 0.429 502 S N 1.049 116.646 115.700 -0.172 0.000 2.365 502 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 502 S C 2.115 176.579 174.600 -0.227 0.000 1.039 502 S CA 1.443 59.433 58.200 -0.351 0.000 1.033 502 S CB -0.450 62.627 63.200 -0.206 0.000 0.887 502 S HN 0.581 nan 8.310 nan 0.000 0.447 503 A N 2.037 124.828 122.820 -0.048 0.000 1.892 503 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 503 A C 2.121 179.708 177.584 0.005 0.000 1.188 503 A CA 1.505 53.556 52.037 0.024 0.000 0.631 503 A CB -0.868 18.145 19.000 0.022 0.000 0.822 503 A HN 0.437 nan 8.150 nan 0.000 0.447 504 L N -0.210 120.994 121.223 -0.033 0.000 1.994 504 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 504 L C 2.544 179.393 176.870 -0.034 0.000 1.071 504 L CA 2.502 57.327 54.840 -0.025 0.000 0.745 504 L CB -1.407 40.633 42.059 -0.032 0.000 0.892 504 L HN 0.578 nan 8.230 nan 0.000 0.431 505 Q N -0.946 118.791 119.800 -0.106 0.000 1.948 505 Q HA -0.269 4.071 4.340 -0.000 0.000 0.205 505 Q C 2.110 178.106 176.000 -0.006 0.000 0.992 505 Q CA 2.136 57.865 55.803 -0.124 0.000 0.849 505 Q CB -0.541 28.019 28.738 -0.297 0.000 0.918 505 Q HN 0.416 nan 8.270 nan 0.000 0.421 506 Y N 0.561 120.864 120.300 0.005 0.000 2.102 506 Y HA -0.305 4.245 4.550 -0.000 0.000 0.280 506 Y C 2.497 178.399 175.900 0.003 0.000 1.178 506 Y CA 0.881 58.983 58.100 0.004 0.000 1.146 506 Y CB -1.330 37.132 38.460 0.003 0.000 0.968 506 Y HN 0.224 nan 8.280 nan 0.000 0.504 507 A N 0.117 123.034 122.820 0.161 0.000 1.859 507 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 507 A C 2.585 180.208 177.584 0.066 0.000 1.198 507 A CA 2.777 54.868 52.037 0.090 0.000 0.629 507 A CB -1.424 17.610 19.000 0.057 0.000 0.830 507 A HN 0.431 nan 8.150 nan 0.000 0.446 508 A N -1.129 121.722 122.820 0.051 0.000 1.883 508 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 508 A C 2.467 180.079 177.584 0.047 0.000 1.186 508 A CA 2.368 54.427 52.037 0.038 0.000 0.624 508 A CB -1.244 17.769 19.000 0.022 0.000 0.822 508 A HN 0.648 nan 8.150 nan 0.000 0.444 509 S N -0.891 114.849 115.700 0.068 0.000 2.400 509 S HA -0.220 4.250 4.470 -0.000 0.000 0.234 509 S C 1.908 176.543 174.600 0.058 0.000 1.049 509 S CA 2.543 60.788 58.200 0.075 0.000 1.039 509 S CB -0.724 62.555 63.200 0.132 0.000 0.856 509 S HN 1.001 nan 8.310 nan 0.000 0.465 510 V N -0.981 118.967 119.914 0.056 0.000 2.403 510 V HA 0.385 4.505 4.120 -0.000 0.000 0.239 510 V C 2.506 178.617 176.094 0.029 0.000 1.041 510 V CA 1.000 63.322 62.300 0.036 0.000 1.051 510 V CB -1.567 30.273 31.823 0.029 0.000 0.704 510 V HN 0.398 nan 8.190 nan 0.000 0.472 511 A N 1.746 124.584 122.820 0.030 0.000 1.929 511 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 511 A C 2.414 180.011 177.584 0.021 0.000 1.211 511 A CA 3.195 55.246 52.037 0.024 0.000 0.657 511 A CB -1.812 17.203 19.000 0.024 0.000 0.827 511 A HN 0.935 nan 8.150 nan 0.000 0.462 512 G N -0.459 108.355 108.800 0.023 0.000 2.586 512 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 512 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 512 G C 1.577 176.487 174.900 0.018 0.000 1.216 512 G CA 1.281 46.393 45.100 0.020 0.000 0.786 512 G HN 0.473 nan 8.290 nan 0.000 0.583 513 L N -0.475 120.760 121.223 0.020 0.000 1.971 513 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 513 L C 3.021 179.900 176.870 0.015 0.000 1.072 513 L CA 1.814 56.664 54.840 0.017 0.000 0.758 513 L CB -0.388 41.681 42.059 0.017 0.000 0.889 513 L HN 0.269 nan 8.230 nan 0.000 0.433 514 M N -0.032 119.578 119.600 0.016 0.000 2.116 514 M HA -0.284 4.196 4.480 -0.000 0.000 0.255 514 M C 2.045 178.353 176.300 0.013 0.000 1.075 514 M CA 2.052 57.361 55.300 0.014 0.000 1.087 514 M CB -0.361 32.249 32.600 0.016 0.000 1.340 514 M HN 0.378 nan 8.290 nan 0.000 0.402 515 I N -2.162 118.416 120.570 0.013 0.000 3.334 515 I HA -0.038 4.132 4.170 -0.000 0.000 0.282 515 I C 0.969 177.093 176.117 0.011 0.000 1.313 515 I CA 1.189 62.495 61.300 0.011 0.000 1.396 515 I CB -0.856 37.151 38.000 0.011 0.000 1.054 515 I HN 0.270 nan 8.210 nan 0.000 0.495 516 T N -2.080 112.481 114.554 0.012 0.000 3.243 516 T HA 0.262 4.612 4.350 -0.000 0.000 0.264 516 T C 0.434 175.142 174.700 0.013 0.000 1.000 516 T CA -0.407 61.701 62.100 0.013 0.000 0.901 516 T CB -0.616 68.261 68.868 0.014 0.000 1.083 516 T HN 0.201 nan 8.240 nan 0.000 0.559 517 T N 2.088 116.649 114.554 0.011 0.000 2.856 517 T HA 0.404 4.754 4.350 -0.000 0.000 0.292 517 T C 0.676 175.382 174.700 0.010 0.000 0.980 517 T CA -0.409 61.694 62.100 0.007 0.000 1.091 517 T CB 1.863 70.732 68.868 0.002 0.000 0.936 517 T HN 0.338 nan 8.240 nan 0.000 0.503 518 E N 0.437 120.646 120.200 0.014 0.000 2.500 518 E HA 0.205 4.555 4.350 -0.000 0.000 0.217 518 E C -0.129 176.494 176.600 0.039 0.000 0.848 518 E CA -0.126 56.300 56.400 0.044 0.000 1.217 518 E CB 0.569 30.310 29.700 0.068 0.000 1.217 518 E HN 0.634 nan 8.360 nan 0.000 0.573 519 C N 0.358 119.631 119.300 -0.045 0.000 3.086 519 C HA 0.819 5.279 4.460 -0.000 0.000 0.311 519 C C -1.700 173.188 174.990 -0.169 0.000 1.260 519 C CA -0.626 58.261 59.018 -0.219 0.000 1.426 519 C CB 0.706 28.251 27.740 -0.326 0.000 1.826 519 C HN 0.328 nan 8.230 nan 0.000 0.474 520 M N 4.371 123.846 119.600 -0.208 0.000 2.322 520 M HA 0.541 5.021 4.480 -0.000 0.000 0.286 520 M C -1.260 175.086 176.300 0.078 0.000 1.111 520 M CA -0.435 54.856 55.300 -0.015 0.000 0.941 520 M CB 2.158 34.818 32.600 0.101 0.000 1.671 520 M HN 0.422 nan 8.290 nan 0.000 0.470 521 V N 0.797 120.751 119.914 0.067 0.000 2.680 521 V HA 0.928 5.048 4.120 -0.000 0.000 0.309 521 V C -0.269 175.823 176.094 -0.004 0.000 1.052 521 V CA -0.462 61.867 62.300 0.048 0.000 0.908 521 V CB 1.981 33.794 31.823 -0.017 0.000 1.001 521 V HN 0.958 nan 8.190 nan 0.000 0.431 522 T N 1.578 116.085 114.554 -0.079 0.000 2.718 522 T HA 0.370 4.720 4.350 -0.000 0.000 0.306 522 T C -1.504 173.090 174.700 -0.176 0.000 1.485 522 T CA -0.514 61.467 62.100 -0.198 0.000 0.997 522 T CB 1.858 70.454 68.868 -0.453 0.000 1.504 522 T HN 0.709 nan 8.240 nan 0.000 0.497 523 D N 0.771 121.069 120.400 -0.170 0.000 2.377 523 D HA 0.483 5.123 4.640 -0.000 0.000 0.245 523 D C 0.044 176.264 176.300 -0.134 0.000 1.196 523 D CA -0.160 53.769 54.000 -0.118 0.000 0.962 523 D CB 0.382 41.127 40.800 -0.092 0.000 1.127 523 D HN 0.377 nan 8.370 nan 0.000 0.471 524 L N 1.669 122.847 121.223 -0.076 0.000 2.399 524 L HA 0.270 4.610 4.340 -0.000 0.000 0.266 524 L C -1.429 175.407 176.870 -0.056 0.000 1.114 524 L CA -1.588 53.219 54.840 -0.054 0.000 0.804 524 L CB 0.649 42.697 42.059 -0.019 0.000 1.146 524 L HN 0.354 nan 8.230 nan 0.000 0.451 525 P HA 0.055 nan 4.420 nan 0.000 0.248 525 P C -0.465 176.822 177.300 -0.023 0.000 1.553 525 P CA 0.661 63.741 63.100 -0.034 0.000 0.901 525 P CB -0.333 31.360 31.700 -0.012 0.000 1.816 526 K N 0.000 120.384 120.400 -0.026 0.000 2.780 526 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 526 K CA 0.000 nan 56.287 nan 0.000 0.838 526 K CB 0.000 nan 32.500 nan 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543