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 1sx3_1_F DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND AGVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTVAVEEL 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 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 A N 1.718 124.538 122.820 -0.001 0.000 2.531 3 A HA 0.523 4.843 4.320 0.000 0.000 0.236 3 A C 0.196 177.781 177.584 0.003 0.000 1.062 3 A CA 0.402 52.443 52.037 0.006 0.000 0.760 3 A CB -0.030 18.976 19.000 0.011 0.000 0.995 3 A HN 0.604 nan 8.150 nan 0.000 0.501 4 K N 1.513 121.921 120.400 0.012 0.000 2.208 4 K HA 0.381 4.701 4.320 0.000 0.000 0.247 4 K C -1.147 175.480 176.600 0.045 0.000 0.953 4 K CA -0.716 55.577 56.287 0.010 0.000 0.837 4 K CB 1.711 34.216 32.500 0.008 0.000 1.131 4 K HN 0.740 nan 8.250 nan 0.000 0.431 5 D N 1.232 121.669 120.400 0.061 0.000 2.198 5 D HA 0.332 4.973 4.640 0.000 0.000 0.245 5 D C -1.151 175.308 176.300 0.265 0.000 1.079 5 D CA -0.542 53.565 54.000 0.178 0.000 0.854 5 D CB 1.210 42.158 40.800 0.246 0.000 1.148 5 D HN 0.051 nan 8.370 nan 0.000 0.456 6 V N 4.263 124.303 119.914 0.210 0.000 2.531 6 V HA 0.439 4.559 4.120 0.000 0.000 0.301 6 V C 0.076 176.144 176.094 -0.043 0.000 1.034 6 V CA -0.799 61.549 62.300 0.080 0.000 0.865 6 V CB 1.780 33.614 31.823 0.018 0.000 0.995 6 V HN 0.404 nan 8.190 nan 0.000 0.424 7 K N 3.470 123.728 120.400 -0.236 0.000 2.328 7 K HA 0.784 5.104 4.320 0.000 0.000 0.246 7 K C -1.604 174.707 176.600 -0.480 0.000 0.955 7 K CA -0.549 55.533 56.287 -0.341 0.000 0.817 7 K CB 2.565 34.675 32.500 -0.651 0.000 1.208 7 K HN 0.456 nan 8.250 nan 0.000 0.432 8 F N -0.204 119.695 119.950 -0.085 0.000 2.593 8 F HA 0.428 4.955 4.527 0.000 0.000 0.320 8 F C 1.201 176.969 175.800 -0.053 0.000 1.060 8 F CA 0.065 58.038 58.000 -0.045 0.000 0.940 8 F CB 1.766 40.749 39.000 -0.029 0.000 1.268 8 F HN 0.811 nan 8.300 nan 0.000 0.475 9 G N 1.828 110.728 108.800 0.167 0.000 2.652 9 G HA2 -0.412 3.548 3.960 0.000 0.000 0.318 9 G HA3 -0.412 3.548 3.960 0.000 0.000 0.318 9 G C 1.208 176.127 174.900 0.033 0.000 1.295 9 G CA 0.795 45.948 45.100 0.088 0.000 0.999 9 G HN 0.688 nan 8.290 nan 0.000 0.548 10 N N 0.816 119.530 118.700 0.022 0.000 2.094 10 N HA -0.143 4.597 4.740 0.000 0.000 0.191 10 N C 1.809 177.305 175.510 -0.023 0.000 1.023 10 N CA 2.029 55.079 53.050 0.000 0.000 0.857 10 N CB -0.429 38.058 38.487 -0.000 0.000 1.013 10 N HN 0.540 nan 8.380 nan 0.000 0.426 11 D N 0.541 120.922 120.400 -0.032 0.000 2.123 11 D HA -0.111 4.529 4.640 0.000 0.000 0.196 11 D C 1.791 178.008 176.300 -0.138 0.000 0.992 11 D CA 1.191 55.141 54.000 -0.083 0.000 0.833 11 D CB -0.338 40.405 40.800 -0.096 0.000 0.954 11 D HN 0.311 nan 8.370 nan 0.000 0.455 12 A N 0.452 123.196 122.820 -0.126 0.000 1.897 12 A HA 0.049 4.369 4.320 0.000 0.000 0.215 12 A C 2.381 179.930 177.584 -0.059 0.000 1.181 12 A CA 1.894 53.846 52.037 -0.142 0.000 0.620 12 A CB -0.995 17.942 19.000 -0.105 0.000 0.821 12 A HN 0.298 nan 8.150 nan 0.000 0.443 13 G N -0.122 108.660 108.800 -0.030 0.000 2.422 13 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 13 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 13 G C 1.614 176.509 174.900 -0.009 0.000 1.146 13 G CA 1.790 46.884 45.100 -0.009 0.000 0.769 13 G HN 1.064 nan 8.290 nan 0.000 0.547 14 V N -1.251 118.651 119.914 -0.021 0.000 2.667 14 V HA 0.062 4.183 4.120 0.000 0.000 0.252 14 V C 2.376 178.465 176.094 -0.007 0.000 1.065 14 V CA 1.877 64.169 62.300 -0.014 0.000 1.083 14 V CB -0.252 31.561 31.823 -0.017 0.000 0.692 14 V HN 0.119 nan 8.190 nan 0.000 0.468 15 K N 0.191 120.582 120.400 -0.016 0.000 2.031 15 K HA 0.073 4.393 4.320 0.000 0.000 0.205 15 K C 2.232 178.862 176.600 0.050 0.000 1.049 15 K CA 1.874 58.174 56.287 0.023 0.000 0.939 15 K CB -0.542 31.977 32.500 0.033 0.000 0.717 15 K HN 0.492 nan 8.250 nan 0.000 0.438 16 M N 0.730 120.358 119.600 0.047 0.000 2.082 16 M HA -0.215 4.265 4.480 0.000 0.000 0.258 16 M C 2.270 178.588 176.300 0.030 0.000 1.069 16 M CA 1.386 56.712 55.300 0.044 0.000 1.102 16 M CB -0.435 32.186 32.600 0.036 0.000 1.336 16 M HN 0.044 nan 8.290 nan 0.000 0.404 17 L N 0.323 121.558 121.223 0.020 0.000 2.083 17 L HA -0.176 4.165 4.340 0.000 0.000 0.209 17 L C 2.440 179.319 176.870 0.016 0.000 1.083 17 L CA 1.859 56.708 54.840 0.015 0.000 0.752 17 L CB -0.615 41.450 42.059 0.010 0.000 0.899 17 L HN 0.138 nan 8.230 nan 0.000 0.433 18 R N -0.003 120.508 120.500 0.018 0.000 2.075 18 R HA -0.020 4.321 4.340 0.000 0.000 0.232 18 R C 2.167 178.479 176.300 0.020 0.000 1.126 18 R CA 1.748 57.859 56.100 0.018 0.000 0.963 18 R CB -1.380 28.932 30.300 0.019 0.000 0.858 18 R HN 0.419 nan 8.270 nan 0.000 0.435 19 G N -0.024 108.792 108.800 0.027 0.000 2.408 19 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 19 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 19 G C 1.465 176.375 174.900 0.017 0.000 1.150 19 G CA 0.855 45.970 45.100 0.024 0.000 0.776 19 G HN 0.335 nan 8.290 nan 0.000 0.542 20 V N 0.789 120.713 119.914 0.018 0.000 2.427 20 V HA -0.145 3.975 4.120 0.000 0.000 0.248 20 V C 2.248 178.348 176.094 0.011 0.000 1.051 20 V CA 2.480 64.789 62.300 0.014 0.000 1.048 20 V CB -0.518 31.314 31.823 0.015 0.000 0.666 20 V HN 0.233 nan 8.190 nan 0.000 0.456 21 N N 0.561 119.268 118.700 0.011 0.000 2.188 21 N HA -0.091 4.650 4.740 0.000 0.000 0.184 21 N C 1.792 177.307 175.510 0.007 0.000 1.018 21 N CA 1.783 54.838 53.050 0.009 0.000 0.858 21 N CB -0.576 37.916 38.487 0.009 0.000 0.989 21 N HN 0.504 nan 8.380 nan 0.000 0.426 22 V N 1.472 121.391 119.914 0.008 0.000 2.295 22 V HA -0.183 3.937 4.120 0.000 0.000 0.246 22 V C 2.400 178.496 176.094 0.003 0.000 1.049 22 V CA 1.164 63.467 62.300 0.005 0.000 1.024 22 V CB -0.601 31.225 31.823 0.006 0.000 0.648 22 V HN 0.211 nan 8.190 nan 0.000 0.447 23 L N 0.801 122.026 121.223 0.004 0.000 1.994 23 L HA -0.116 4.225 4.340 0.000 0.000 0.208 23 L C 2.423 179.294 176.870 0.001 0.000 1.071 23 L CA 2.487 57.327 54.840 0.001 0.000 0.745 23 L CB -0.741 41.318 42.059 0.001 0.000 0.892 23 L HN 0.208 nan 8.230 nan 0.000 0.431 24 A N -0.964 121.859 122.820 0.004 0.000 1.930 24 A HA -0.185 4.135 4.320 0.000 0.000 0.217 24 A C 1.938 179.524 177.584 0.004 0.000 1.175 24 A CA 1.782 53.822 52.037 0.005 0.000 0.627 24 A CB -0.755 18.250 19.000 0.007 0.000 0.815 24 A HN 0.561 nan 8.150 nan 0.000 0.443 25 D N -0.091 120.311 120.400 0.003 0.000 2.183 25 D HA 0.061 4.701 4.640 0.000 0.000 0.203 25 D C 2.179 178.479 176.300 0.001 0.000 0.969 25 D CA 1.283 55.285 54.000 0.003 0.000 0.842 25 D CB -0.295 40.506 40.800 0.003 0.000 0.957 25 D HN 0.404 nan 8.370 nan 0.000 0.484 26 A N 0.333 123.153 122.820 0.000 0.000 1.930 26 A HA -0.088 4.232 4.320 0.000 0.000 0.217 26 A C 2.404 179.987 177.584 -0.002 0.000 1.175 26 A CA 0.942 52.978 52.037 -0.002 0.000 0.627 26 A CB -0.526 18.473 19.000 -0.003 0.000 0.815 26 A HN 0.142 nan 8.150 nan 0.000 0.443 27 V N 1.067 120.979 119.914 -0.002 0.000 2.488 27 V HA -0.190 3.931 4.120 0.000 0.000 0.246 27 V C 2.467 178.561 176.094 -0.001 0.000 1.046 27 V CA 2.070 64.368 62.300 -0.003 0.000 1.053 27 V CB -0.531 31.290 31.823 -0.003 0.000 0.679 27 V HN 0.839 nan 8.190 nan 0.000 0.458 28 K N 1.203 121.604 120.400 0.001 0.000 2.366 28 K HA -0.039 4.281 4.320 0.000 0.000 0.198 28 K C 1.777 178.378 176.600 0.002 0.000 1.044 28 K CA 1.471 57.760 56.287 0.003 0.000 0.973 28 K CB -0.362 32.141 32.500 0.004 0.000 0.767 28 K HN 0.464 nan 8.250 nan 0.000 0.475 29 V N -0.006 119.909 119.914 0.001 0.000 2.970 29 V HA -0.109 4.012 4.120 0.000 0.000 0.260 29 V C 2.065 178.159 176.094 0.000 0.000 1.100 29 V CA 1.609 63.910 62.300 0.001 0.000 1.122 29 V CB -0.973 30.850 31.823 -0.000 0.000 0.721 29 V HN 0.498 nan 8.190 nan 0.000 0.483 30 T N -1.763 112.790 114.554 -0.001 0.000 3.129 30 T HA 0.247 4.597 4.350 0.000 0.000 0.251 30 T C 0.513 175.212 174.700 -0.001 0.000 1.117 30 T CA -0.042 62.056 62.100 -0.002 0.000 1.034 30 T CB -0.348 68.517 68.868 -0.005 0.000 0.968 30 T HN 0.405 nan 8.240 nan 0.000 0.526 31 L N 2.559 123.783 121.223 0.001 0.000 2.361 31 L HA 0.574 4.914 4.340 0.000 0.000 0.278 31 L C 0.696 177.568 176.870 0.004 0.000 1.113 31 L CA 1.411 56.253 54.840 0.003 0.000 0.849 31 L CB -0.543 41.520 42.059 0.007 0.000 1.155 31 L HN 0.637 nan 8.230 nan 0.000 0.452 32 G N 4.616 113.417 108.800 0.002 0.000 2.728 32 G HA2 -0.170 3.790 3.960 0.000 0.000 0.294 32 G HA3 -0.170 3.790 3.960 0.000 0.000 0.294 32 G C -1.961 172.936 174.900 -0.005 0.000 1.342 32 G CA -0.298 44.802 45.100 0.001 0.000 0.866 32 G HN 0.573 nan 8.290 nan 0.000 0.534 33 P HA 0.006 nan 4.420 nan 0.000 0.222 33 P C 0.885 178.176 177.300 -0.014 0.000 1.147 33 P CA 1.244 64.332 63.100 -0.018 0.000 0.790 33 P CB 0.118 31.799 31.700 -0.033 0.000 0.780 34 K N 0.297 120.693 120.400 -0.007 0.000 2.576 34 K HA 0.254 4.575 4.320 0.000 0.000 0.209 34 K C 1.023 177.623 176.600 0.000 0.000 1.049 34 K CA -0.207 56.078 56.287 -0.003 0.000 1.140 34 K CB 0.284 32.787 32.500 0.004 0.000 0.871 34 K HN 0.051 nan 8.250 nan 0.000 0.479 35 G N 1.535 110.334 108.800 -0.002 0.000 2.484 35 G HA2 0.036 3.997 3.960 0.000 0.000 0.235 35 G HA3 0.036 3.997 3.960 0.000 0.000 0.235 35 G C 0.132 175.031 174.900 -0.002 0.000 1.282 35 G CA -0.327 44.772 45.100 -0.001 0.000 0.857 35 G HN 0.084 nan 8.290 nan 0.000 0.571 36 R N 0.898 121.397 120.500 -0.002 0.000 2.596 36 R HA 0.195 4.535 4.340 0.000 0.000 0.267 36 R C 0.098 176.396 176.300 -0.003 0.000 1.026 36 R CA -0.811 55.288 56.100 -0.002 0.000 1.087 36 R CB 0.584 30.883 30.300 -0.001 0.000 1.132 36 R HN 0.646 nan 8.270 nan 0.000 0.531 37 N N -0.607 118.091 118.700 -0.004 0.000 2.518 37 N HA 0.172 4.912 4.740 0.000 0.000 0.266 37 N C -0.765 174.742 175.510 -0.004 0.000 1.196 37 N CA -0.122 52.925 53.050 -0.004 0.000 0.947 37 N CB 0.875 39.360 38.487 -0.004 0.000 1.098 37 N HN 0.108 nan 8.380 nan 0.000 0.450 38 V N 2.214 122.125 119.914 -0.005 0.000 2.495 38 V HA 0.338 4.458 4.120 0.000 0.000 0.298 38 V C -0.273 175.818 176.094 -0.005 0.000 1.031 38 V CA -0.805 61.492 62.300 -0.005 0.000 0.871 38 V CB 1.837 33.657 31.823 -0.005 0.000 0.988 38 V HN 0.323 nan 8.190 nan 0.000 0.432 39 V N 6.386 126.296 119.914 -0.006 0.000 2.394 39 V HA 0.489 4.609 4.120 0.000 0.000 0.282 39 V C -0.265 175.825 176.094 -0.007 0.000 1.031 39 V CA -0.445 61.852 62.300 -0.006 0.000 0.881 39 V CB 1.393 33.213 31.823 -0.006 0.000 0.982 39 V HN 0.623 nan 8.190 nan 0.000 0.451 40 L N 3.726 124.945 121.223 -0.006 0.000 2.319 40 L HA 0.530 4.870 4.340 0.000 0.000 0.281 40 L C -0.244 176.621 176.870 -0.008 0.000 1.005 40 L CA -0.601 54.235 54.840 -0.007 0.000 0.828 40 L CB 1.643 43.698 42.059 -0.006 0.000 1.227 40 L HN 0.486 nan 8.230 nan 0.000 0.415 41 D N 3.322 123.714 120.400 -0.013 0.000 2.399 41 D HA 0.214 4.854 4.640 0.000 0.000 0.241 41 D C -0.470 175.820 176.300 -0.016 0.000 1.133 41 D CA 0.313 54.302 54.000 -0.019 0.000 0.890 41 D CB 1.039 41.822 40.800 -0.029 0.000 1.201 41 D HN 0.359 nan 8.370 nan 0.000 0.432 42 K N 0.362 120.752 120.400 -0.017 0.000 2.318 42 K HA 0.191 4.511 4.320 0.000 0.000 0.249 42 K C 0.901 177.473 176.600 -0.046 0.000 0.942 42 K CA -0.572 55.714 56.287 -0.003 0.000 0.808 42 K CB 1.717 34.236 32.500 0.030 0.000 1.189 42 K HN 0.377 nan 8.250 nan 0.000 0.428 43 S N 1.399 117.069 115.700 -0.050 0.000 2.474 43 S HA 0.011 4.481 4.470 0.000 0.000 0.235 43 S C 0.218 174.505 174.600 -0.522 0.000 0.997 43 S CA 0.607 58.659 58.200 -0.246 0.000 0.949 43 S CB -0.126 62.964 63.200 -0.183 0.000 0.766 43 S HN 0.401 nan 8.310 nan 0.000 0.517 44 F N 0.481 120.428 119.950 -0.005 0.000 2.578 44 F HA 0.649 5.176 4.527 0.000 0.000 0.311 44 F C 0.905 176.702 175.800 -0.004 0.000 1.094 44 F CA -0.035 57.963 58.000 -0.004 0.000 0.923 44 F CB 1.707 40.704 39.000 -0.004 0.000 1.230 44 F HN 0.339 nan 8.300 nan 0.000 0.450 45 G N 1.115 110.017 108.800 0.170 0.000 2.698 45 G HA2 0.178 4.138 3.960 0.000 0.000 0.233 45 G HA3 0.178 4.138 3.960 0.000 0.000 0.233 45 G C -0.457 174.472 174.900 0.049 0.000 1.352 45 G CA -0.618 44.540 45.100 0.097 0.000 0.879 45 G HN 1.285 nan 8.290 nan 0.000 0.567 46 A N 1.344 124.185 122.820 0.036 0.000 2.445 46 A HA 0.654 4.974 4.320 0.000 0.000 0.242 46 A C -0.831 176.763 177.584 0.016 0.000 1.075 46 A CA 0.224 52.272 52.037 0.019 0.000 0.777 46 A CB -0.246 18.764 19.000 0.016 0.000 1.013 46 A HN 0.886 nan 8.150 nan 0.000 0.493 47 P HA 0.198 nan 4.420 nan 0.000 0.272 47 P C -0.216 177.087 177.300 0.005 0.000 1.240 47 P CA -0.085 63.017 63.100 0.003 0.000 0.791 47 P CB 0.221 31.918 31.700 -0.005 0.000 0.978 48 T N 1.626 116.182 114.554 0.004 0.000 2.817 48 T HA 0.424 4.774 4.350 0.000 0.000 0.293 48 T C 0.364 175.064 174.700 -0.001 0.000 0.964 48 T CA -0.032 62.070 62.100 0.002 0.000 1.085 48 T CB -0.177 68.692 68.868 0.002 0.000 0.921 48 T HN 0.187 nan 8.240 nan 0.000 0.502 49 I N 2.894 123.463 120.570 -0.001 0.000 2.382 49 I HA 0.466 4.637 4.170 0.000 0.000 0.286 49 I C 0.329 176.443 176.117 -0.004 0.000 1.002 49 I CA -0.510 60.789 61.300 -0.003 0.000 1.135 49 I CB 1.825 39.823 38.000 -0.002 0.000 1.288 49 I HN 0.518 nan 8.210 nan 0.000 0.448 50 T N 4.273 118.823 114.554 -0.005 0.000 2.883 50 T HA 0.425 4.775 4.350 0.000 0.000 0.301 50 T C -0.132 174.564 174.700 -0.007 0.000 1.158 50 T CA -0.626 61.470 62.100 -0.007 0.000 1.007 50 T CB 1.720 70.583 68.868 -0.008 0.000 1.186 50 T HN 0.651 nan 8.240 nan 0.000 0.499 51 K N 1.588 121.983 120.400 -0.008 0.000 2.478 51 K HA 0.235 4.555 4.320 0.000 0.000 0.205 51 K C -0.719 175.875 176.600 -0.010 0.000 1.033 51 K CA -0.320 55.962 56.287 -0.008 0.000 1.091 51 K CB 0.471 32.966 32.500 -0.008 0.000 0.844 51 K HN 0.445 nan 8.250 nan 0.000 0.507 52 D N -0.129 120.264 120.400 -0.011 0.000 2.349 52 D HA 0.161 4.801 4.640 0.000 0.000 0.232 52 D C 1.095 177.387 176.300 -0.014 0.000 1.071 52 D CA -0.382 53.609 54.000 -0.014 0.000 0.832 52 D CB 1.450 42.240 40.800 -0.017 0.000 1.086 52 D HN 0.123 nan 8.370 nan 0.000 0.504 53 G N 2.283 111.075 108.800 -0.014 0.000 2.422 53 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 53 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 53 G C 1.435 176.325 174.900 -0.016 0.000 1.140 53 G CA 0.583 45.676 45.100 -0.012 0.000 0.775 53 G HN 0.475 nan 8.290 nan 0.000 0.545 54 V N 1.068 120.970 119.914 -0.020 0.000 2.358 54 V HA -0.171 3.949 4.120 0.000 0.000 0.246 54 V C 3.090 179.171 176.094 -0.021 0.000 1.047 54 V CA 2.139 64.424 62.300 -0.024 0.000 1.035 54 V CB -0.515 31.290 31.823 -0.031 0.000 0.658 54 V HN 0.353 nan 8.190 nan 0.000 0.452 55 S N -0.040 115.648 115.700 -0.019 0.000 2.370 55 S HA -0.187 4.283 4.470 0.000 0.000 0.226 55 S C 1.992 176.584 174.600 -0.013 0.000 1.033 55 S CA 1.635 59.826 58.200 -0.016 0.000 1.011 55 S CB -0.257 62.934 63.200 -0.014 0.000 0.852 55 S HN 0.404 nan 8.310 nan 0.000 0.457 56 V N 1.864 121.770 119.914 -0.012 0.000 2.307 56 V HA -0.167 3.954 4.120 0.000 0.000 0.245 56 V C 2.656 178.743 176.094 -0.012 0.000 1.045 56 V CA 1.613 63.907 62.300 -0.011 0.000 1.024 56 V CB -1.272 30.546 31.823 -0.009 0.000 0.651 56 V HN 0.539 nan 8.190 nan 0.000 0.449 57 A N -0.127 122.685 122.820 -0.013 0.000 1.940 57 A HA -0.251 4.069 4.320 0.000 0.000 0.219 57 A C 2.367 179.941 177.584 -0.016 0.000 1.176 57 A CA 1.835 53.864 52.037 -0.015 0.000 0.631 57 A CB -0.548 18.442 19.000 -0.018 0.000 0.814 57 A HN 0.481 nan 8.150 nan 0.000 0.446 58 R N -0.585 119.904 120.500 -0.018 0.000 2.189 58 R HA -0.064 4.277 4.340 0.000 0.000 0.223 58 R C 1.233 177.524 176.300 -0.016 0.000 1.092 58 R CA 1.109 57.197 56.100 -0.019 0.000 0.989 58 R CB -0.077 30.212 30.300 -0.019 0.000 0.876 58 R HN 0.531 nan 8.270 nan 0.000 0.457 59 E N 0.252 120.444 120.200 -0.013 0.000 2.442 59 E HA 0.031 4.382 4.350 0.000 0.000 0.195 59 E C 0.400 176.993 176.600 -0.012 0.000 1.030 59 E CA 0.205 56.598 56.400 -0.012 0.000 0.869 59 E CB 0.324 30.018 29.700 -0.010 0.000 0.857 59 E HN 0.141 nan 8.360 nan 0.000 0.505 60 I N 2.354 122.916 120.570 -0.012 0.000 2.421 60 I HA 0.125 4.295 4.170 0.000 0.000 0.291 60 I C 0.359 176.469 176.117 -0.012 0.000 1.089 60 I CA 0.237 61.531 61.300 -0.010 0.000 1.354 60 I CB -0.061 37.934 38.000 -0.009 0.000 1.413 60 I HN -0.029 nan 8.210 nan 0.000 0.513 61 E N 7.289 127.482 120.200 -0.012 0.000 2.290 61 E HA 0.572 4.922 4.350 0.000 0.000 0.274 61 E C -1.741 174.853 176.600 -0.011 0.000 0.889 61 E CA -0.625 55.766 56.400 -0.014 0.000 0.760 61 E CB 2.046 31.736 29.700 -0.017 0.000 1.206 61 E HN 0.450 nan 8.360 nan 0.000 0.419 62 L N 3.241 124.458 121.223 -0.010 0.000 2.334 62 L HA 0.413 4.754 4.340 0.000 0.000 0.270 62 L C 1.367 178.232 176.870 -0.008 0.000 1.018 62 L CA -0.553 54.284 54.840 -0.005 0.000 0.811 62 L CB 1.593 43.654 42.059 0.004 0.000 1.271 62 L HN 0.760 nan 8.230 nan 0.000 0.443 63 E N 0.406 120.605 120.200 -0.002 0.000 2.051 63 E HA -0.131 4.219 4.350 0.000 0.000 0.189 63 E C 0.432 177.032 176.600 0.000 0.000 0.979 63 E CA 0.252 56.650 56.400 -0.004 0.000 0.803 63 E CB 0.298 29.998 29.700 0.001 0.000 0.761 63 E HN 0.660 nan 8.360 nan 0.000 0.451 64 D N 0.901 121.312 120.400 0.019 0.000 2.401 64 D HA -0.055 4.585 4.640 0.000 0.000 0.254 64 D C 0.613 176.927 176.300 0.024 0.000 1.192 64 D CA 0.108 54.135 54.000 0.046 0.000 0.885 64 D CB 0.991 41.839 40.800 0.079 0.000 1.147 64 D HN 0.082 nan 8.370 nan 0.000 0.478 65 K N 3.493 123.874 120.400 -0.033 0.000 2.211 65 K HA -0.123 4.197 4.320 0.000 0.000 0.203 65 K C 1.815 178.282 176.600 -0.221 0.000 1.050 65 K CA 0.910 57.092 56.287 -0.174 0.000 0.945 65 K CB -0.086 32.224 32.500 -0.317 0.000 0.732 65 K HN 0.478 nan 8.250 nan 0.000 0.451 66 F N 1.941 121.880 119.950 -0.019 0.000 2.187 66 F HA -0.038 4.489 4.527 0.000 0.000 0.295 66 F C 2.319 178.108 175.800 -0.017 0.000 1.091 66 F CA 0.942 58.929 58.000 -0.022 0.000 1.308 66 F CB -0.382 38.604 39.000 -0.024 0.000 1.030 66 F HN 0.046 nan 8.300 nan 0.000 0.487 67 E N 0.129 120.433 120.200 0.174 0.000 2.085 67 E HA -0.268 4.082 4.350 0.000 0.000 0.194 67 E C 1.773 178.400 176.600 0.045 0.000 0.994 67 E CA 1.421 57.873 56.400 0.087 0.000 0.801 67 E CB -0.398 29.340 29.700 0.063 0.000 0.743 67 E HN 0.320 nan 8.360 nan 0.000 0.453 68 N N 0.730 119.443 118.700 0.022 0.000 2.069 68 N HA -0.165 4.576 4.740 0.000 0.000 0.191 68 N C 1.749 177.252 175.510 -0.011 0.000 1.031 68 N CA 1.397 54.443 53.050 -0.007 0.000 0.852 68 N CB -0.021 38.448 38.487 -0.031 0.000 1.018 68 N HN 0.072 nan 8.380 nan 0.000 0.423 69 M N -0.756 118.834 119.600 -0.017 0.000 2.108 69 M HA -0.044 4.437 4.480 0.000 0.000 0.261 69 M C 2.182 178.488 176.300 0.010 0.000 1.066 69 M CA 1.758 57.049 55.300 -0.015 0.000 1.107 69 M CB -0.573 32.015 32.600 -0.020 0.000 1.356 69 M HN 0.316 nan 8.290 nan 0.000 0.406 70 G N -0.235 108.584 108.800 0.031 0.000 2.422 70 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 70 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 70 G C 1.627 176.536 174.900 0.016 0.000 1.146 70 G CA 0.957 46.074 45.100 0.028 0.000 0.769 70 G HN 0.547 nan 8.290 nan 0.000 0.547 71 A N 0.075 122.902 122.820 0.011 0.000 1.902 71 A HA -0.061 4.259 4.320 0.000 0.000 0.217 71 A C 2.403 179.986 177.584 -0.002 0.000 1.181 71 A CA 1.883 53.922 52.037 0.004 0.000 0.623 71 A CB -0.301 18.700 19.000 0.001 0.000 0.818 71 A HN 0.305 nan 8.150 nan 0.000 0.443 72 Q N -0.748 119.048 119.800 -0.007 0.000 2.172 72 Q HA -0.004 4.336 4.340 0.000 0.000 0.200 72 Q C 2.108 178.101 176.000 -0.011 0.000 0.964 72 Q CA 1.189 56.984 55.803 -0.013 0.000 0.855 72 Q CB -0.471 28.256 28.738 -0.020 0.000 0.918 72 Q HN 0.773 nan 8.270 nan 0.000 0.444 73 M N -0.488 119.110 119.600 -0.003 0.000 2.077 73 M HA -0.125 4.355 4.480 0.000 0.000 0.261 73 M C 2.217 178.520 176.300 0.004 0.000 1.070 73 M CA 1.214 56.515 55.300 0.002 0.000 1.125 73 M CB -0.433 32.173 32.600 0.010 0.000 1.339 73 M HN 0.063 nan 8.290 nan 0.000 0.409 74 V N 0.309 120.227 119.914 0.007 0.000 2.759 74 V HA -0.210 3.910 4.120 0.000 0.000 0.256 74 V C 1.921 178.014 176.094 -0.001 0.000 1.080 74 V CA 1.781 64.087 62.300 0.009 0.000 1.101 74 V CB -0.487 31.344 31.823 0.013 0.000 0.698 74 V HN 0.407 nan 8.190 nan 0.000 0.477 75 K N -0.425 119.970 120.400 -0.009 0.000 2.283 75 K HA -0.089 4.231 4.320 0.000 0.000 0.202 75 K C 2.009 178.588 176.600 -0.035 0.000 1.048 75 K CA 1.053 57.328 56.287 -0.021 0.000 0.948 75 K CB -0.027 32.460 32.500 -0.022 0.000 0.742 75 K HN 0.431 nan 8.250 nan 0.000 0.458 76 E N 0.359 120.540 120.200 -0.031 0.000 2.265 76 E HA -0.134 4.216 4.350 0.000 0.000 0.196 76 E C 1.845 178.400 176.600 -0.074 0.000 0.996 76 E CA 0.657 57.026 56.400 -0.050 0.000 0.832 76 E CB 0.052 29.736 29.700 -0.026 0.000 0.756 76 E HN 0.089 nan 8.360 nan 0.000 0.491 77 V N 1.411 121.304 119.914 -0.035 0.000 2.229 77 V HA -0.258 3.862 4.120 0.000 0.000 0.243 77 V C 2.477 178.521 176.094 -0.083 0.000 1.042 77 V CA 1.819 64.106 62.300 -0.022 0.000 1.000 77 V CB -1.022 30.820 31.823 0.032 0.000 0.637 77 V HN 0.252 nan 8.190 nan 0.000 0.446 78 A N 1.050 123.839 122.820 -0.051 0.000 1.881 78 A HA -0.324 3.996 4.320 0.000 0.000 0.219 78 A C 2.542 180.063 177.584 -0.105 0.000 1.215 78 A CA 3.393 55.395 52.037 -0.058 0.000 0.648 78 A CB -1.146 17.832 19.000 -0.037 0.000 0.832 78 A HN 0.732 nan 8.150 nan 0.000 0.455 79 S N -0.371 115.260 115.700 -0.116 0.000 2.383 79 S HA -0.146 4.324 4.470 0.000 0.000 0.227 79 S C 1.823 176.297 174.600 -0.210 0.000 1.026 79 S CA 1.407 59.530 58.200 -0.129 0.000 0.981 79 S CB -0.329 62.814 63.200 -0.095 0.000 0.818 79 S HN 0.603 nan 8.310 nan 0.000 0.472 80 K N 2.020 122.213 120.400 -0.344 0.000 2.032 80 K HA 0.063 4.383 4.320 0.000 0.000 0.209 80 K C 2.548 178.734 176.600 -0.691 0.000 1.048 80 K CA 1.321 57.227 56.287 -0.636 0.000 0.927 80 K CB -0.686 31.127 32.500 -1.144 0.000 0.712 80 K HN 0.468 nan 8.250 nan 0.000 0.441 81 A N 1.542 124.007 122.820 -0.591 0.000 1.940 81 A HA -0.261 4.059 4.320 0.000 0.000 0.219 81 A C 1.972 179.515 177.584 -0.068 0.000 1.176 81 A CA 2.093 54.032 52.037 -0.163 0.000 0.631 81 A CB -0.672 18.330 19.000 0.003 0.000 0.814 81 A HN 0.314 nan 8.150 nan 0.000 0.446 82 N N 0.227 118.866 118.700 -0.100 0.000 2.109 82 N HA -0.124 4.616 4.740 0.000 0.000 0.188 82 N C 1.134 176.623 175.510 -0.035 0.000 1.034 82 N CA 1.702 54.719 53.050 -0.055 0.000 0.846 82 N CB -0.325 38.122 38.487 -0.065 0.000 1.010 82 N HN 0.374 nan 8.380 nan 0.000 0.425 83 D N -0.083 120.277 120.400 -0.067 0.000 2.182 83 D HA -0.103 4.537 4.640 0.000 0.000 0.201 83 D C 1.566 177.874 176.300 0.013 0.000 0.986 83 D CA 1.275 55.255 54.000 -0.033 0.000 0.847 83 D CB -0.373 40.389 40.800 -0.063 0.000 0.942 83 D HN 0.449 nan 8.370 nan 0.000 0.467 84 A N 0.025 122.858 122.820 0.022 0.000 1.935 84 A HA 0.355 4.675 4.320 0.000 0.000 0.214 84 A C 2.010 179.658 177.584 0.107 0.000 1.178 84 A CA 1.595 53.690 52.037 0.096 0.000 0.640 84 A CB 0.145 19.281 19.000 0.227 0.000 0.825 84 A HN 0.236 nan 8.150 nan 0.000 0.447 85 A N -3.148 119.744 122.820 0.121 0.000 2.377 85 A HA 0.468 4.789 4.320 0.000 0.000 0.209 85 A C 1.589 179.330 177.584 0.261 0.000 1.359 85 A CA 1.041 53.169 52.037 0.152 0.000 1.026 85 A CB -0.226 18.848 19.000 0.124 0.000 1.224 85 A HN 1.877 nan 8.150 nan 0.000 0.528 86 G N -0.370 108.522 108.800 0.153 0.000 2.176 86 G HA2 -0.101 3.860 3.960 0.000 0.000 0.252 86 G HA3 -0.101 3.860 3.960 0.000 0.000 0.252 86 G C -0.258 174.607 174.900 -0.058 0.000 1.024 86 G CA 0.769 45.881 45.100 0.020 0.000 0.755 86 G HN 0.907 nan 8.290 nan 0.000 0.507 87 D N -2.829 117.579 120.400 0.013 0.000 2.807 87 D HA 0.549 5.189 4.640 0.000 0.000 0.279 87 D C 0.915 177.229 176.300 0.023 0.000 1.247 87 D CA 1.314 55.316 54.000 0.003 0.000 0.749 87 D CB 0.182 40.998 40.800 0.026 0.000 1.264 87 D HN 1.428 nan 8.370 nan 0.000 0.421 88 G N 0.111 108.921 108.800 0.017 0.000 2.148 88 G HA2 -0.313 3.647 3.960 0.000 0.000 0.254 88 G HA3 -0.313 3.647 3.960 0.000 0.000 0.254 88 G C 1.004 175.917 174.900 0.022 0.000 0.981 88 G CA 1.939 47.055 45.100 0.026 0.000 0.670 88 G HN 1.002 nan 8.290 nan 0.000 0.528 89 T N -3.144 111.413 114.554 0.005 0.000 2.867 89 T HA -0.064 4.286 4.350 0.000 0.000 0.268 89 T C 2.236 176.937 174.700 0.002 0.000 1.057 89 T CA 2.451 64.549 62.100 -0.003 0.000 1.136 89 T CB -0.458 68.397 68.868 -0.022 0.000 0.874 89 T HN 0.317 nan 8.240 nan 0.000 0.466 90 T N 2.021 116.576 114.554 0.002 0.000 2.701 90 T HA -0.078 4.272 4.350 0.000 0.000 0.263 90 T C 2.250 176.957 174.700 0.012 0.000 1.040 90 T CA 1.824 63.926 62.100 0.005 0.000 1.147 90 T CB -1.076 67.793 68.868 0.001 0.000 0.865 90 T HN 0.483 nan 8.240 nan 0.000 0.426 91 T N 2.349 116.913 114.554 0.016 0.000 2.624 91 T HA -0.206 4.144 4.350 0.000 0.000 0.268 91 T C 2.355 177.073 174.700 0.030 0.000 1.041 91 T CA 1.554 63.668 62.100 0.023 0.000 1.159 91 T CB -0.758 68.126 68.868 0.027 0.000 0.863 91 T HN 0.459 nan 8.240 nan 0.000 0.434 92 A N 1.093 123.936 122.820 0.037 0.000 1.883 92 A HA -0.180 4.141 4.320 0.000 0.000 0.217 92 A C 2.596 180.203 177.584 0.039 0.000 1.186 92 A CA 2.384 54.451 52.037 0.051 0.000 0.624 92 A CB -1.352 17.686 19.000 0.064 0.000 0.822 92 A HN 0.512 nan 8.150 nan 0.000 0.444 93 T N -0.486 114.083 114.554 0.025 0.000 2.746 93 T HA -0.134 4.217 4.350 0.000 0.000 0.267 93 T C 1.993 176.704 174.700 0.019 0.000 1.039 93 T CA 1.850 63.961 62.100 0.018 0.000 1.142 93 T CB -0.681 68.192 68.868 0.009 0.000 0.866 93 T HN 0.640 nan 8.240 nan 0.000 0.444 94 V N 0.899 120.824 119.914 0.017 0.000 2.427 94 V HA -0.046 4.074 4.120 0.000 0.000 0.248 94 V C 2.187 178.292 176.094 0.019 0.000 1.051 94 V CA 1.437 63.747 62.300 0.016 0.000 1.048 94 V CB -0.880 30.951 31.823 0.013 0.000 0.666 94 V HN 0.482 nan 8.190 nan 0.000 0.456 95 L N 0.592 121.829 121.223 0.024 0.000 2.046 95 L HA -0.076 4.265 4.340 0.000 0.000 0.208 95 L C 3.040 179.926 176.870 0.026 0.000 1.077 95 L CA 1.818 56.674 54.840 0.026 0.000 0.747 95 L CB -0.938 41.140 42.059 0.032 0.000 0.896 95 L HN 0.470 nan 8.230 nan 0.000 0.432 96 A N -0.481 122.357 122.820 0.030 0.000 1.877 96 A HA -0.297 4.023 4.320 0.000 0.000 0.216 96 A C 2.272 179.869 177.584 0.022 0.000 1.186 96 A CA 1.962 54.017 52.037 0.030 0.000 0.620 96 A CB -0.662 18.359 19.000 0.034 0.000 0.822 96 A HN 0.521 nan 8.150 nan 0.000 0.443 97 Q N -0.501 119.310 119.800 0.019 0.000 2.084 97 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 97 Q C 2.121 178.129 176.000 0.014 0.000 0.978 97 Q CA 1.650 57.462 55.803 0.015 0.000 0.844 97 Q CB -0.350 28.396 28.738 0.012 0.000 0.898 97 Q HN 0.574 nan 8.270 nan 0.000 0.426 98 A N 0.623 123.452 122.820 0.014 0.000 1.930 98 A HA -0.117 4.203 4.320 0.000 0.000 0.217 98 A C 1.957 179.549 177.584 0.013 0.000 1.175 98 A CA 1.182 53.226 52.037 0.012 0.000 0.627 98 A CB -0.472 18.535 19.000 0.012 0.000 0.815 98 A HN 0.475 nan 8.150 nan 0.000 0.443 99 I N -0.596 119.983 120.570 0.015 0.000 2.286 99 I HA -0.182 3.989 4.170 0.000 0.000 0.245 99 I C 2.223 178.349 176.117 0.014 0.000 1.104 99 I CA 0.998 62.306 61.300 0.014 0.000 1.397 99 I CB -0.258 37.752 38.000 0.016 0.000 1.072 99 I HN 0.259 nan 8.210 nan 0.000 0.417 100 I N 0.332 120.912 120.570 0.015 0.000 2.208 100 I HA -0.296 3.875 4.170 0.000 0.000 0.245 100 I C 2.534 178.659 176.117 0.012 0.000 1.097 100 I CA 1.562 62.870 61.300 0.015 0.000 1.363 100 I CB -0.568 37.442 38.000 0.017 0.000 1.051 100 I HN 0.234 nan 8.210 nan 0.000 0.413 101 T N 0.183 114.744 114.554 0.011 0.000 2.643 101 T HA -0.152 4.198 4.350 0.000 0.000 0.264 101 T C 1.815 176.520 174.700 0.008 0.000 1.045 101 T CA 1.310 63.416 62.100 0.009 0.000 1.155 101 T CB -0.177 68.696 68.868 0.008 0.000 0.863 101 T HN 0.307 nan 8.240 nan 0.000 0.420 102 E N 0.645 120.849 120.200 0.008 0.000 2.152 102 E HA -0.001 4.349 4.350 0.000 0.000 0.192 102 E C 2.512 179.117 176.600 0.007 0.000 0.983 102 E CA 0.903 57.308 56.400 0.007 0.000 0.818 102 E CB -0.647 29.058 29.700 0.007 0.000 0.758 102 E HN 0.570 nan 8.360 nan 0.000 0.467 103 G N 1.420 110.225 108.800 0.009 0.000 2.402 103 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 103 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 103 G C 1.738 176.644 174.900 0.009 0.000 1.162 103 G CA 0.257 45.362 45.100 0.009 0.000 0.777 103 G HN 0.145 nan 8.290 nan 0.000 0.539 104 L N -0.103 121.126 121.223 0.009 0.000 2.083 104 L HA -0.038 4.302 4.340 0.000 0.000 0.209 104 L C 2.928 179.802 176.870 0.007 0.000 1.083 104 L CA 1.059 55.904 54.840 0.009 0.000 0.752 104 L CB -0.298 41.766 42.059 0.009 0.000 0.899 104 L HN 0.184 nan 8.230 nan 0.000 0.433 105 K N 0.111 120.514 120.400 0.006 0.000 2.057 105 K HA -0.159 4.162 4.320 0.000 0.000 0.207 105 K C 2.239 178.842 176.600 0.005 0.000 1.049 105 K CA 1.405 57.695 56.287 0.005 0.000 0.931 105 K CB -0.197 32.306 32.500 0.004 0.000 0.714 105 K HN 0.286 nan 8.250 nan 0.000 0.440 106 A N 0.832 123.655 122.820 0.005 0.000 1.933 106 A HA -0.111 4.209 4.320 0.000 0.000 0.218 106 A C 2.309 179.896 177.584 0.006 0.000 1.175 106 A CA 1.298 53.339 52.037 0.005 0.000 0.628 106 A CB -0.537 18.466 19.000 0.006 0.000 0.814 106 A HN 0.073 nan 8.150 nan 0.000 0.444 107 V N -0.049 119.869 119.914 0.007 0.000 2.295 107 V HA -0.258 3.862 4.120 0.000 0.000 0.246 107 V C 3.058 179.156 176.094 0.007 0.000 1.049 107 V CA 1.913 64.217 62.300 0.008 0.000 1.024 107 V CB -1.306 30.523 31.823 0.010 0.000 0.648 107 V HN 0.604 nan 8.190 nan 0.000 0.447 108 A N 0.015 122.838 122.820 0.006 0.000 2.032 108 A HA -0.140 4.180 4.320 0.000 0.000 0.221 108 A C 2.203 179.789 177.584 0.003 0.000 1.165 108 A CA 2.030 54.069 52.037 0.004 0.000 0.645 108 A CB -0.616 18.385 19.000 0.002 0.000 0.807 108 A HN 0.640 nan 8.150 nan 0.000 0.453 109 A N -2.128 120.694 122.820 0.003 0.000 2.238 109 A HA 0.421 4.741 4.320 0.000 0.000 0.208 109 A C 1.690 179.275 177.584 0.002 0.000 1.177 109 A CA 1.176 53.214 52.037 0.002 0.000 0.804 109 A CB -0.789 18.212 19.000 0.002 0.000 0.823 109 A HN 1.885 nan 8.150 nan 0.000 0.482 110 G N -1.820 106.982 108.800 0.003 0.000 2.163 110 G HA2 -0.199 3.761 3.960 0.000 0.000 0.213 110 G HA3 -0.199 3.761 3.960 0.000 0.000 0.213 110 G C 0.103 175.005 174.900 0.004 0.000 0.991 110 G CA 0.155 45.257 45.100 0.003 0.000 0.653 110 G HN 0.355 nan 8.290 nan 0.000 0.518 111 M N 0.711 120.314 119.600 0.005 0.000 2.288 111 M HA 0.314 4.794 4.480 0.000 0.000 0.334 111 M C 0.554 176.857 176.300 0.006 0.000 1.150 111 M CA -0.715 54.587 55.300 0.005 0.000 1.118 111 M CB 0.770 33.373 32.600 0.005 0.000 1.501 111 M HN 0.150 nan 8.290 nan 0.000 0.462 112 N N 2.703 121.406 118.700 0.006 0.000 2.420 112 N HA 0.118 4.858 4.740 0.000 0.000 0.262 112 N C -2.155 173.360 175.510 0.008 0.000 1.144 112 N CA -1.399 51.655 53.050 0.007 0.000 0.952 112 N CB 1.184 39.675 38.487 0.006 0.000 1.081 112 N HN 0.273 nan 8.380 nan 0.000 0.480 113 P HA -0.112 nan 4.420 nan 0.000 0.216 113 P C 1.560 178.866 177.300 0.010 0.000 1.150 113 P CA 1.395 64.502 63.100 0.012 0.000 0.837 113 P CB 0.220 31.929 31.700 0.015 0.000 0.786 114 M N -1.122 118.484 119.600 0.010 0.000 2.200 114 M HA -0.079 4.401 4.480 0.000 0.000 0.265 114 M C 1.382 177.686 176.300 0.007 0.000 1.066 114 M CA 1.503 56.808 55.300 0.009 0.000 1.127 114 M CB -1.533 31.072 32.600 0.009 0.000 1.379 114 M HN -0.029 nan 8.290 nan 0.000 0.420 115 D N 0.931 121.334 120.400 0.006 0.000 2.144 115 D HA -0.041 4.599 4.640 0.000 0.000 0.200 115 D C 2.316 178.619 176.300 0.005 0.000 0.978 115 D CA 0.969 54.972 54.000 0.005 0.000 0.833 115 D CB -0.147 40.656 40.800 0.004 0.000 0.961 115 D HN 0.321 nan 8.370 nan 0.000 0.470 116 L N 0.753 121.980 121.223 0.006 0.000 2.046 116 L HA -0.175 4.165 4.340 0.000 0.000 0.208 116 L C 2.525 179.399 176.870 0.006 0.000 1.077 116 L CA 1.215 56.058 54.840 0.006 0.000 0.747 116 L CB -0.322 41.741 42.059 0.007 0.000 0.896 116 L HN -0.029 nan 8.230 nan 0.000 0.432 117 K N 0.334 120.737 120.400 0.006 0.000 2.057 117 K HA -0.224 4.097 4.320 0.000 0.000 0.206 117 K C 2.342 178.943 176.600 0.003 0.000 1.050 117 K CA 1.265 57.555 56.287 0.006 0.000 0.935 117 K CB -0.002 32.502 32.500 0.007 0.000 0.715 117 K HN 0.074 nan 8.250 nan 0.000 0.439 118 R N -0.050 120.452 120.500 0.003 0.000 2.081 118 R HA -0.098 4.243 4.340 0.000 0.000 0.235 118 R C 2.298 178.598 176.300 -0.000 0.000 1.131 118 R CA 1.806 57.906 56.100 0.001 0.000 0.960 118 R CB -0.649 29.651 30.300 0.001 0.000 0.856 118 R HN 0.390 nan 8.270 nan 0.000 0.436 119 G N 0.921 109.721 108.800 0.001 0.000 2.446 119 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 119 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 119 G C 1.440 176.341 174.900 0.000 0.000 1.168 119 G CA 1.149 46.249 45.100 0.001 0.000 0.771 119 G HN 0.296 nan 8.290 nan 0.000 0.551 120 I N 1.029 121.600 120.570 0.001 0.000 2.163 120 I HA -0.164 4.007 4.170 0.000 0.000 0.243 120 I C 2.345 178.460 176.117 -0.003 0.000 1.085 120 I CA 1.425 62.726 61.300 0.001 0.000 1.347 120 I CB -0.185 37.817 38.000 0.003 0.000 1.044 120 I HN 0.047 nan 8.210 nan 0.000 0.408 121 D N 0.569 120.967 120.400 -0.005 0.000 2.144 121 D HA -0.212 4.428 4.640 0.000 0.000 0.199 121 D C 2.067 178.361 176.300 -0.010 0.000 0.984 121 D CA 1.149 55.143 54.000 -0.010 0.000 0.834 121 D CB -0.214 40.580 40.800 -0.010 0.000 0.955 121 D HN 0.314 nan 8.370 nan 0.000 0.465 122 K N 0.660 121.056 120.400 -0.006 0.000 2.025 122 K HA -0.054 4.267 4.320 0.000 0.000 0.207 122 K C 2.033 178.629 176.600 -0.005 0.000 1.049 122 K CA 1.206 57.490 56.287 -0.006 0.000 0.933 122 K CB -0.047 32.451 32.500 -0.003 0.000 0.714 122 K HN 0.010 nan 8.250 nan 0.000 0.438 123 A N 0.797 123.615 122.820 -0.004 0.000 1.940 123 A HA -0.115 4.205 4.320 0.000 0.000 0.219 123 A C 2.236 179.818 177.584 -0.005 0.000 1.176 123 A CA 1.683 53.719 52.037 -0.002 0.000 0.631 123 A CB -0.661 18.339 19.000 0.000 0.000 0.814 123 A HN 0.195 nan 8.150 nan 0.000 0.446 124 V N -0.561 119.348 119.914 -0.009 0.000 2.358 124 V HA -0.213 3.907 4.120 0.000 0.000 0.246 124 V C 2.743 178.826 176.094 -0.018 0.000 1.047 124 V CA 2.443 64.735 62.300 -0.014 0.000 1.035 124 V CB -1.132 30.678 31.823 -0.021 0.000 0.658 124 V HN 0.602 nan 8.190 nan 0.000 0.452 125 T N -0.002 114.541 114.554 -0.018 0.000 2.720 125 T HA -0.166 4.185 4.350 0.000 0.000 0.268 125 T C 1.894 176.587 174.700 -0.012 0.000 1.037 125 T CA 1.765 63.854 62.100 -0.018 0.000 1.144 125 T CB -0.174 68.685 68.868 -0.016 0.000 0.864 125 T HN 0.299 nan 8.240 nan 0.000 0.444 126 V N 1.436 121.346 119.914 -0.008 0.000 2.453 126 V HA -0.062 4.059 4.120 0.000 0.000 0.247 126 V C 2.819 178.911 176.094 -0.003 0.000 1.048 126 V CA 1.375 63.672 62.300 -0.005 0.000 1.049 126 V CB -1.131 30.691 31.823 -0.002 0.000 0.672 126 V HN 0.495 nan 8.190 nan 0.000 0.457 127 A N 0.129 122.947 122.820 -0.003 0.000 1.902 127 A HA -0.165 4.156 4.320 0.000 0.000 0.217 127 A C 2.407 179.990 177.584 -0.002 0.000 1.181 127 A CA 2.131 54.167 52.037 -0.001 0.000 0.623 127 A CB -0.710 18.290 19.000 -0.000 0.000 0.818 127 A HN 0.326 nan 8.150 nan 0.000 0.443 128 V N 0.178 120.087 119.914 -0.008 0.000 2.287 128 V HA -0.308 3.812 4.120 0.000 0.000 0.248 128 V C 2.405 178.495 176.094 -0.006 0.000 1.053 128 V CA 2.425 64.719 62.300 -0.010 0.000 1.027 128 V CB -0.987 30.823 31.823 -0.021 0.000 0.646 128 V HN 0.672 nan 8.190 nan 0.000 0.447 129 E N -0.120 120.076 120.200 -0.006 0.000 2.085 129 E HA -0.295 4.055 4.350 0.000 0.000 0.194 129 E C 2.216 178.816 176.600 0.001 0.000 0.994 129 E CA 1.573 57.971 56.400 -0.003 0.000 0.801 129 E CB -0.143 29.556 29.700 -0.003 0.000 0.743 129 E HN 0.597 nan 8.360 nan 0.000 0.453 130 E N 0.565 120.766 120.200 0.002 0.000 2.216 130 E HA -0.116 4.234 4.350 0.000 0.000 0.192 130 E C 1.743 178.348 176.600 0.008 0.000 0.988 130 E CA 0.307 56.710 56.400 0.005 0.000 0.834 130 E CB -0.024 29.680 29.700 0.006 0.000 0.772 130 E HN 0.105 nan 8.360 nan 0.000 0.479 131 L N 0.794 122.021 121.223 0.007 0.000 2.093 131 L HA -0.038 4.302 4.340 0.000 0.000 0.208 131 L C 1.781 178.656 176.870 0.008 0.000 1.085 131 L CA 1.744 56.590 54.840 0.009 0.000 0.755 131 L CB -0.254 41.810 42.059 0.008 0.000 0.904 131 L HN 0.014 nan 8.230 nan 0.000 0.435 132 K N -1.058 119.345 120.400 0.005 0.000 2.148 132 K HA -0.036 4.284 4.320 0.000 0.000 0.204 132 K C 1.991 178.595 176.600 0.007 0.000 1.050 132 K CA 1.085 57.375 56.287 0.005 0.000 0.942 132 K CB -0.213 32.288 32.500 0.003 0.000 0.724 132 K HN 0.397 nan 8.250 nan 0.000 0.446 133 A N 0.980 123.804 122.820 0.007 0.000 2.014 133 A HA -0.031 4.290 4.320 0.000 0.000 0.218 133 A C 1.920 179.510 177.584 0.010 0.000 1.163 133 A CA 0.891 52.933 52.037 0.008 0.000 0.652 133 A CB -0.312 18.692 19.000 0.007 0.000 0.808 133 A HN 0.142 nan 8.150 nan 0.000 0.449 134 L N -0.542 120.689 121.223 0.012 0.000 2.418 134 L HA 0.034 4.374 4.340 0.000 0.000 0.218 134 L C 1.278 178.157 176.870 0.015 0.000 1.125 134 L CA 0.031 54.880 54.840 0.016 0.000 0.835 134 L CB -0.262 41.808 42.059 0.019 0.000 0.953 134 L HN 0.293 nan 8.230 nan 0.000 0.454 135 S N 0.099 115.806 115.700 0.013 0.000 2.549 135 S HA 0.146 4.616 4.470 0.000 0.000 0.286 135 S C -0.124 174.483 174.600 0.012 0.000 1.314 135 S CA -0.379 57.828 58.200 0.012 0.000 1.062 135 S CB 0.739 63.945 63.200 0.010 0.000 0.865 135 S HN -0.056 nan 8.310 nan 0.000 0.498 136 V N 8.486 128.408 119.914 0.012 0.000 2.370 136 V HA 0.370 4.491 4.120 0.000 0.000 0.279 136 V C -2.011 174.089 176.094 0.009 0.000 1.029 136 V CA -1.842 60.465 62.300 0.011 0.000 0.870 136 V CB 1.349 33.179 31.823 0.013 0.000 0.984 136 V HN 0.752 nan 8.190 nan 0.000 0.451 137 P HA 0.159 nan 4.420 nan 0.000 0.272 137 P C -0.634 176.670 177.300 0.006 0.000 1.230 137 P CA -0.299 62.804 63.100 0.006 0.000 0.788 137 P CB 0.506 32.209 31.700 0.005 0.000 0.949 138 C N 2.203 121.505 119.300 0.004 0.000 3.002 138 C HA 0.459 4.919 4.460 0.000 0.000 0.248 138 C C 1.155 176.146 174.990 0.002 0.000 1.153 138 C CA 0.117 59.137 59.018 0.004 0.000 1.502 138 C CB -1.452 26.290 27.740 0.004 0.000 1.805 138 C HN 0.538 nan 8.230 nan 0.000 0.450 139 S N 1.673 117.375 115.700 0.002 0.000 2.641 139 S HA 0.122 4.592 4.470 0.000 0.000 0.239 139 S C 0.314 174.914 174.600 0.001 0.000 1.081 139 S CA 0.276 58.477 58.200 0.001 0.000 0.904 139 S CB 0.091 63.292 63.200 0.002 0.000 0.803 139 S HN 0.952 nan 8.310 nan 0.000 0.510 140 D N 0.898 121.299 120.400 0.002 0.000 2.387 140 D HA 0.324 4.964 4.640 0.000 0.000 0.251 140 D C 1.015 177.316 176.300 0.002 0.000 1.141 140 D CA -0.118 53.883 54.000 0.002 0.000 0.987 140 D CB 0.588 41.389 40.800 0.002 0.000 1.116 140 D HN 0.091 nan 8.370 nan 0.000 0.491 141 S N -0.538 115.163 115.700 0.002 0.000 2.453 141 S HA -0.177 4.293 4.470 0.000 0.000 0.231 141 S C 1.581 176.182 174.600 0.002 0.000 1.005 141 S CA 0.535 58.736 58.200 0.002 0.000 0.949 141 S CB -0.412 62.789 63.200 0.001 0.000 0.774 141 S HN 0.524 nan 8.310 nan 0.000 0.510 142 K N 1.604 122.006 120.400 0.002 0.000 2.002 142 K HA -0.039 4.281 4.320 0.000 0.000 0.209 142 K C 2.384 178.986 176.600 0.003 0.000 1.048 142 K CA 1.310 57.599 56.287 0.003 0.000 0.930 142 K CB -0.705 31.797 32.500 0.003 0.000 0.714 142 K HN 0.449 nan 8.250 nan 0.000 0.438 143 A N 1.447 124.269 122.820 0.004 0.000 1.908 143 A HA -0.158 4.162 4.320 0.000 0.000 0.218 143 A C 2.117 179.704 177.584 0.004 0.000 1.181 143 A CA 1.563 53.603 52.037 0.004 0.000 0.627 143 A CB -0.615 18.388 19.000 0.005 0.000 0.818 143 A HN 0.366 nan 8.150 nan 0.000 0.445 144 I N -0.348 120.224 120.570 0.003 0.000 2.286 144 I HA -0.295 3.875 4.170 0.000 0.000 0.248 144 I C 2.905 179.025 176.117 0.004 0.000 1.115 144 I CA 1.076 62.378 61.300 0.003 0.000 1.392 144 I CB -0.254 37.747 38.000 0.002 0.000 1.065 144 I HN 0.377 nan 8.210 nan 0.000 0.418 145 A N -0.130 122.692 122.820 0.004 0.000 1.897 145 A HA -0.211 4.109 4.320 0.000 0.000 0.215 145 A C 2.250 179.837 177.584 0.004 0.000 1.181 145 A CA 1.203 53.242 52.037 0.004 0.000 0.620 145 A CB -0.507 18.495 19.000 0.003 0.000 0.821 145 A HN 0.401 nan 8.150 nan 0.000 0.443 146 Q N -0.487 119.315 119.800 0.004 0.000 2.030 146 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 146 Q C 2.149 178.152 176.000 0.005 0.000 0.986 146 Q CA 2.014 57.819 55.803 0.004 0.000 0.843 146 Q CB -0.336 28.405 28.738 0.004 0.000 0.904 146 Q HN 0.474 nan 8.270 nan 0.000 0.420 147 V N -0.062 119.856 119.914 0.006 0.000 2.358 147 V HA -0.197 3.924 4.120 0.000 0.000 0.246 147 V C 2.152 178.253 176.094 0.010 0.000 1.047 147 V CA 1.916 64.221 62.300 0.009 0.000 1.035 147 V CB -1.063 30.766 31.823 0.010 0.000 0.658 147 V HN 0.566 nan 8.190 nan 0.000 0.452 148 G N -0.572 108.234 108.800 0.009 0.000 2.418 148 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 148 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 148 G C 1.699 176.604 174.900 0.009 0.000 1.158 148 G CA 1.521 46.628 45.100 0.011 0.000 0.771 148 G HN 0.453 nan 8.290 nan 0.000 0.545 149 T N 1.404 115.961 114.554 0.006 0.000 2.652 149 T HA -0.108 4.242 4.350 0.000 0.000 0.267 149 T C 2.386 177.087 174.700 0.003 0.000 1.039 149 T CA 1.210 63.313 62.100 0.003 0.000 1.153 149 T CB -0.213 68.657 68.868 0.002 0.000 0.863 149 T HN 0.240 nan 8.240 nan 0.000 0.428 150 I N 1.364 121.936 120.570 0.003 0.000 2.286 150 I HA -0.162 4.008 4.170 0.000 0.000 0.248 150 I C 2.398 178.517 176.117 0.003 0.000 1.115 150 I CA 1.088 62.389 61.300 0.001 0.000 1.392 150 I CB -0.250 37.751 38.000 0.002 0.000 1.065 150 I HN 0.205 nan 8.210 nan 0.000 0.418 151 S N 0.564 116.269 115.700 0.008 0.000 2.522 151 S HA 0.127 4.597 4.470 0.000 0.000 0.227 151 S C 1.612 176.217 174.600 0.008 0.000 0.986 151 S CA 0.643 58.850 58.200 0.012 0.000 0.929 151 S CB -0.009 63.205 63.200 0.022 0.000 0.769 151 S HN 0.456 nan 8.310 nan 0.000 0.529 152 A N 1.612 124.436 122.820 0.006 0.000 2.532 152 A HA 0.453 4.773 4.320 0.000 0.000 0.273 152 A C 0.679 178.263 177.584 -0.001 0.000 1.342 152 A CA -0.381 51.658 52.037 0.004 0.000 0.929 152 A CB -0.684 18.319 19.000 0.005 0.000 1.051 152 A HN 0.346 nan 8.150 nan 0.000 0.521 153 N N -0.485 118.213 118.700 -0.003 0.000 2.780 153 N HA -0.214 4.526 4.740 0.000 0.000 0.248 153 N C 0.189 175.695 175.510 -0.006 0.000 1.102 153 N CA 1.129 54.175 53.050 -0.006 0.000 0.697 153 N CB -1.898 36.585 38.487 -0.007 0.000 1.028 153 N HN 0.555 nan 8.380 nan 0.000 0.554 154 S N -1.806 113.891 115.700 -0.005 0.000 3.593 154 S HA -0.222 4.248 4.470 0.000 0.000 0.301 154 S C -0.390 174.208 174.600 -0.004 0.000 1.209 154 S CA 0.753 58.950 58.200 -0.005 0.000 0.878 154 S CB -1.126 62.070 63.200 -0.008 0.000 1.000 154 S HN 0.713 nan 8.310 nan 0.000 0.578 155 D N 1.464 121.863 120.400 -0.002 0.000 2.441 155 D HA 0.281 4.921 4.640 0.000 0.000 0.221 155 D C 1.102 177.402 176.300 -0.000 0.000 1.156 155 D CA -0.275 53.724 54.000 -0.001 0.000 0.896 155 D CB 0.430 41.230 40.800 -0.001 0.000 1.028 155 D HN 0.455 nan 8.370 nan 0.000 0.509 156 E N 1.126 121.326 120.200 -0.000 0.000 2.209 156 E HA -0.147 4.204 4.350 0.000 0.000 0.196 156 E C 1.379 177.979 176.600 0.001 0.000 0.993 156 E CA 1.006 57.407 56.400 0.000 0.000 0.819 156 E CB 0.285 29.985 29.700 -0.000 0.000 0.745 156 E HN 0.474 nan 8.360 nan 0.000 0.477 157 T N 0.762 115.316 114.554 0.001 0.000 2.684 157 T HA -0.152 4.198 4.350 0.000 0.000 0.267 157 T C 2.082 176.784 174.700 0.002 0.000 1.036 157 T CA 1.335 63.435 62.100 0.001 0.000 1.148 157 T CB -0.208 68.661 68.868 0.000 0.000 0.863 157 T HN 0.014 nan 8.240 nan 0.000 0.436 158 V N 1.265 121.181 119.914 0.003 0.000 2.427 158 V HA -0.066 4.055 4.120 0.000 0.000 0.248 158 V C 2.830 178.927 176.094 0.005 0.000 1.051 158 V CA 1.797 64.100 62.300 0.004 0.000 1.048 158 V CB -1.365 30.461 31.823 0.005 0.000 0.666 158 V HN 0.597 nan 8.190 nan 0.000 0.456 159 G N -0.364 108.439 108.800 0.004 0.000 2.421 159 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 159 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 159 G C 1.647 176.549 174.900 0.004 0.000 1.171 159 G CA 1.013 46.116 45.100 0.005 0.000 0.775 159 G HN 0.463 nan 8.290 nan 0.000 0.543 160 K N -0.015 120.386 120.400 0.003 0.000 2.026 160 K HA 0.025 4.346 4.320 0.000 0.000 0.208 160 K C 2.552 179.153 176.600 0.003 0.000 1.048 160 K CA 0.878 57.166 56.287 0.002 0.000 0.929 160 K CB -0.315 32.186 32.500 0.002 0.000 0.713 160 K HN 0.321 nan 8.250 nan 0.000 0.439 161 L N 0.830 122.055 121.223 0.003 0.000 1.990 161 L HA -0.247 4.094 4.340 0.000 0.000 0.213 161 L C 2.469 179.342 176.870 0.004 0.000 1.072 161 L CA 1.458 56.300 54.840 0.003 0.000 0.755 161 L CB -0.347 41.714 42.059 0.004 0.000 0.889 161 L HN 0.262 nan 8.230 nan 0.000 0.432 162 I N -0.601 119.972 120.570 0.005 0.000 2.286 162 I HA -0.262 3.908 4.170 0.000 0.000 0.248 162 I C 2.698 178.817 176.117 0.003 0.000 1.115 162 I CA 1.127 62.430 61.300 0.005 0.000 1.392 162 I CB -0.397 37.608 38.000 0.007 0.000 1.065 162 I HN 0.204 nan 8.210 nan 0.000 0.418 163 A N 0.312 123.134 122.820 0.003 0.000 1.930 163 A HA -0.198 4.122 4.320 0.000 0.000 0.217 163 A C 2.216 179.800 177.584 0.001 0.000 1.175 163 A CA 1.523 53.561 52.037 0.002 0.000 0.627 163 A CB -0.493 18.509 19.000 0.002 0.000 0.815 163 A HN 0.434 nan 8.150 nan 0.000 0.443 164 E N -0.132 120.069 120.200 0.002 0.000 2.047 164 E HA -0.103 4.247 4.350 0.000 0.000 0.191 164 E C 2.365 178.966 176.600 0.001 0.000 0.987 164 E CA 0.894 57.294 56.400 0.001 0.000 0.799 164 E CB -0.328 29.373 29.700 0.001 0.000 0.752 164 E HN 0.600 nan 8.360 nan 0.000 0.449 165 A N 1.324 124.145 122.820 0.001 0.000 1.917 165 A HA -0.228 4.093 4.320 0.000 0.000 0.219 165 A C 2.165 179.749 177.584 0.000 0.000 1.182 165 A CA 1.714 53.752 52.037 0.001 0.000 0.633 165 A CB -0.505 18.496 19.000 0.002 0.000 0.819 165 A HN 0.167 nan 8.150 nan 0.000 0.448 166 M N -1.496 118.104 119.600 -0.000 0.000 2.419 166 M HA -0.076 4.404 4.480 0.000 0.000 0.264 166 M C 1.645 177.945 176.300 -0.001 0.000 1.082 166 M CA 1.495 56.794 55.300 -0.001 0.000 1.119 166 M CB -0.328 32.271 32.600 -0.002 0.000 1.398 166 M HN 0.474 nan 8.290 nan 0.000 0.453 167 D N 0.555 120.955 120.400 -0.000 0.000 2.183 167 D HA -0.103 4.537 4.640 0.000 0.000 0.203 167 D C 2.047 178.347 176.300 0.000 0.000 0.969 167 D CA 1.004 55.004 54.000 0.000 0.000 0.842 167 D CB 0.366 41.166 40.800 0.000 0.000 0.957 167 D HN 0.005 nan 8.370 nan 0.000 0.484 168 K N -0.173 120.228 120.400 0.000 0.000 2.044 168 K HA -0.008 4.312 4.320 0.000 0.000 0.204 168 K C 1.926 178.526 176.600 0.001 0.000 1.049 168 K CA 1.175 57.462 56.287 0.000 0.000 0.945 168 K CB -0.138 32.362 32.500 0.001 0.000 0.724 168 K HN 0.274 nan 8.250 nan 0.000 0.440 169 V N -3.206 116.708 119.914 0.000 0.000 3.528 169 V HA 0.408 4.528 4.120 0.000 0.000 0.294 169 V C 0.531 176.625 176.094 -0.000 0.000 1.404 169 V CA 0.190 62.490 62.300 0.001 0.000 1.065 169 V CB -0.147 31.676 31.823 0.001 0.000 0.904 169 V HN 0.338 nan 8.190 nan 0.000 0.435 170 G N 2.082 110.882 108.800 -0.001 0.000 2.675 170 G HA2 -0.147 3.813 3.960 0.000 0.000 0.686 170 G HA3 -0.147 3.813 3.960 0.000 0.000 0.686 170 G C 0.126 175.024 174.900 -0.003 0.000 1.215 170 G CA -0.131 44.968 45.100 -0.002 0.000 0.777 170 G HN 0.624 nan 8.290 nan 0.000 0.638 171 K N -0.197 120.200 120.400 -0.004 0.000 2.362 171 K HA 0.017 4.338 4.320 0.000 0.000 0.200 171 K C 0.924 177.519 176.600 -0.010 0.000 1.046 171 K CA 1.569 57.852 56.287 -0.007 0.000 0.952 171 K CB 0.304 32.801 32.500 -0.006 0.000 0.753 171 K HN 0.495 nan 8.250 nan 0.000 0.466 172 E N 1.509 121.705 120.200 -0.007 0.000 2.465 172 E HA 0.099 4.449 4.350 0.000 0.000 0.195 172 E C 0.556 177.153 176.600 -0.005 0.000 1.028 172 E CA -0.046 56.349 56.400 -0.008 0.000 0.899 172 E CB 0.871 30.568 29.700 -0.005 0.000 1.032 172 E HN 0.389 nan 8.360 nan 0.000 0.468 173 G N 0.718 109.515 108.800 -0.004 0.000 2.528 173 G HA2 0.331 4.292 3.960 0.000 0.000 0.289 173 G HA3 0.331 4.292 3.960 0.000 0.000 0.289 173 G C 0.089 174.987 174.900 -0.002 0.000 1.192 173 G CA -0.518 44.581 45.100 -0.001 0.000 0.921 173 G HN -0.042 nan 8.290 nan 0.000 0.512 174 V N 0.884 120.799 119.914 0.002 0.000 2.508 174 V HA 0.274 4.395 4.120 0.000 0.000 0.281 174 V C 0.242 176.336 176.094 -0.000 0.000 1.041 174 V CA 0.288 62.588 62.300 0.000 0.000 1.016 174 V CB 0.356 32.183 31.823 0.006 0.000 0.984 174 V HN 0.416 nan 8.190 nan 0.000 0.478 175 I N 4.263 124.832 120.570 -0.002 0.000 2.499 175 I HA 0.484 4.655 4.170 0.000 0.000 0.288 175 I C -0.015 176.103 176.117 0.003 0.000 1.048 175 I CA -0.175 61.125 61.300 0.001 0.000 1.062 175 I CB 2.347 40.347 38.000 0.000 0.000 1.238 175 I HN 0.568 nan 8.210 nan 0.000 0.426 176 T N 4.686 119.242 114.554 0.004 0.000 2.942 176 T HA 0.650 5.000 4.350 0.000 0.000 0.289 176 T C -0.499 174.205 174.700 0.006 0.000 1.044 176 T CA -0.693 61.410 62.100 0.005 0.000 1.023 176 T CB 2.505 71.374 68.868 0.002 0.000 1.123 176 T HN 0.439 nan 8.240 nan 0.000 0.512 177 V N -0.799 119.119 119.914 0.008 0.000 2.604 177 V HA 0.816 4.936 4.120 0.000 0.000 0.305 177 V C -0.946 175.151 176.094 0.004 0.000 1.043 177 V CA -0.778 61.526 62.300 0.007 0.000 0.888 177 V CB 1.691 33.519 31.823 0.010 0.000 0.995 177 V HN 0.930 nan 8.190 nan 0.000 0.429 178 E N 1.812 122.014 120.200 0.002 0.000 2.359 178 E HA 0.425 4.775 4.350 0.000 0.000 0.266 178 E C -1.510 175.090 176.600 -0.000 0.000 0.920 178 E CA -1.091 55.309 56.400 0.000 0.000 0.788 178 E CB 1.654 31.352 29.700 -0.002 0.000 1.279 178 E HN 0.786 nan 8.360 nan 0.000 0.438 179 D N 1.176 121.575 120.400 -0.002 0.000 2.488 179 D HA 0.113 4.753 4.640 0.000 0.000 0.238 179 D C 0.232 176.531 176.300 -0.003 0.000 1.138 179 D CA 0.481 54.480 54.000 -0.002 0.000 0.873 179 D CB 0.682 41.480 40.800 -0.003 0.000 1.183 179 D HN 0.497 nan 8.370 nan 0.000 0.458 180 G N 0.162 108.960 108.800 -0.002 0.000 2.599 180 G HA2 0.285 4.245 3.960 0.000 0.000 0.264 180 G HA3 0.285 4.245 3.960 0.000 0.000 0.264 180 G C 1.063 175.961 174.900 -0.003 0.000 1.200 180 G CA -0.059 45.039 45.100 -0.002 0.000 0.896 180 G HN 0.474 nan 8.290 nan 0.000 0.536 181 T N -2.779 111.773 114.554 -0.003 0.000 3.037 181 T HA 0.447 4.797 4.350 0.000 0.000 0.251 181 T C 1.147 175.845 174.700 -0.003 0.000 1.079 181 T CA 1.008 63.105 62.100 -0.004 0.000 1.067 181 T CB 0.283 69.148 68.868 -0.004 0.000 0.948 181 T HN 1.045 nan 8.240 nan 0.000 0.496 182 G N 0.407 109.205 108.800 -0.003 0.000 2.894 182 G HA2 0.454 4.414 3.960 0.000 0.000 0.164 182 G HA3 0.454 4.414 3.960 0.000 0.000 0.164 182 G C -0.078 174.821 174.900 -0.002 0.000 1.180 182 G CA 0.038 45.137 45.100 -0.002 0.000 0.997 182 G HN 0.105 nan 8.290 nan 0.000 0.572 183 L N 0.139 121.360 121.223 -0.002 0.000 2.202 183 L HA 0.373 4.713 4.340 0.000 0.000 0.205 183 L C 0.785 177.654 176.870 -0.001 0.000 1.083 183 L CA 1.171 56.010 54.840 -0.002 0.000 0.790 183 L CB -0.425 41.633 42.059 -0.002 0.000 0.942 183 L HN 0.491 nan 8.230 nan 0.000 0.452 184 Q N 0.461 120.260 119.800 -0.001 0.000 2.214 184 Q HA 0.176 4.516 4.340 0.000 0.000 0.251 184 Q C -0.824 175.176 176.000 -0.001 0.000 0.936 184 Q CA -0.885 54.917 55.803 -0.001 0.000 0.894 184 Q CB 1.338 30.075 28.738 -0.001 0.000 1.252 184 Q HN 0.125 nan 8.270 nan 0.000 0.448 185 D N 1.910 122.310 120.400 -0.001 0.000 2.399 185 D HA 0.072 4.712 4.640 0.000 0.000 0.241 185 D C -0.583 175.717 176.300 -0.000 0.000 1.133 185 D CA 0.533 54.533 54.000 -0.000 0.000 0.890 185 D CB 0.716 41.517 40.800 0.000 0.000 1.201 185 D HN 0.341 nan 8.370 nan 0.000 0.432 186 E N 0.299 120.499 120.200 -0.000 0.000 2.272 186 E HA 0.487 4.837 4.350 0.000 0.000 0.269 186 E C -1.051 175.549 176.600 0.000 0.000 0.877 186 E CA -0.928 55.471 56.400 -0.000 0.000 0.755 186 E CB 2.410 32.109 29.700 -0.001 0.000 1.192 186 E HN 0.082 nan 8.360 nan 0.000 0.422 187 L N 3.913 125.136 121.223 0.000 0.000 2.372 187 L HA 0.427 4.767 4.340 0.000 0.000 0.273 187 L C -1.724 175.146 176.870 0.000 0.000 0.989 187 L CA -0.352 54.488 54.840 0.000 0.000 0.841 187 L CB 0.993 43.053 42.059 0.001 0.000 1.225 187 L HN 0.479 nan 8.230 nan 0.000 0.414 188 D N 3.902 124.302 120.400 0.000 0.000 2.490 188 D HA 0.477 5.117 4.640 0.000 0.000 0.232 188 D C -0.971 175.330 176.300 0.001 0.000 1.053 188 D CA -0.559 53.441 54.000 -0.000 0.000 0.914 188 D CB 2.182 42.981 40.800 -0.001 0.000 1.431 188 D HN 0.199 nan 8.370 nan 0.000 0.483 189 V N 0.685 120.600 119.914 0.001 0.000 2.347 189 V HA 0.427 4.547 4.120 0.000 0.000 0.280 189 V C 0.446 176.541 176.094 0.002 0.000 1.021 189 V CA -0.775 61.526 62.300 0.002 0.000 0.847 189 V CB 1.073 32.897 31.823 0.002 0.000 0.990 189 V HN 0.591 nan 8.190 nan 0.000 0.444 190 V N 1.673 121.589 119.914 0.003 0.000 2.881 190 V HA 0.678 4.798 4.120 0.000 0.000 0.316 190 V C 0.038 176.136 176.094 0.006 0.000 1.070 190 V CA -0.967 61.335 62.300 0.003 0.000 0.976 190 V CB 1.891 33.715 31.823 0.002 0.000 1.038 190 V HN 0.673 nan 8.190 nan 0.000 0.446 191 E N 1.806 122.009 120.200 0.006 0.000 2.417 191 E HA 0.540 4.890 4.350 0.000 0.000 0.261 191 E C 0.327 176.936 176.600 0.015 0.000 1.000 191 E CA 1.178 57.584 56.400 0.010 0.000 0.919 191 E CB 0.750 30.455 29.700 0.009 0.000 0.955 191 E HN 1.232 nan 8.360 nan 0.000 0.455 192 G N 1.443 110.255 108.800 0.021 0.000 2.441 192 G HA2 0.556 4.516 3.960 0.000 0.000 0.294 192 G HA3 0.556 4.516 3.960 0.000 0.000 0.294 192 G C -1.267 173.658 174.900 0.042 0.000 1.393 192 G CA -0.684 44.434 45.100 0.030 0.000 0.796 192 G HN 0.395 nan 8.290 nan 0.000 0.494 193 M N -0.067 119.570 119.600 0.061 0.000 2.605 193 M HA 0.490 4.970 4.480 0.000 0.000 0.281 193 M C -2.136 174.230 176.300 0.110 0.000 1.166 193 M CA -0.606 54.748 55.300 0.090 0.000 0.875 193 M CB 2.561 35.231 32.600 0.116 0.000 1.732 193 M HN 0.717 nan 8.290 nan 0.000 0.504 194 Q N 3.414 123.281 119.800 0.111 0.000 2.323 194 Q HA 0.693 5.033 4.340 0.000 0.000 0.271 194 Q C -2.114 173.976 176.000 0.149 0.000 1.048 194 Q CA -0.628 55.211 55.803 0.061 0.000 0.792 194 Q CB 2.007 30.745 28.738 -0.000 0.000 1.280 194 Q HN 0.563 nan 8.270 nan 0.000 0.441 195 F N -0.005 119.947 119.950 0.004 0.000 2.603 195 F HA 0.522 5.049 4.527 0.000 0.000 0.317 195 F C -0.442 175.361 175.800 0.004 0.000 1.066 195 F CA -1.193 56.810 58.000 0.005 0.000 0.941 195 F CB 1.152 40.157 39.000 0.009 0.000 1.291 195 F HN 0.327 nan 8.300 nan 0.000 0.472 196 D N 2.914 123.423 120.400 0.181 0.000 2.801 196 D HA 0.148 4.788 4.640 0.000 0.000 0.232 196 D C -0.304 176.041 176.300 0.076 0.000 1.128 196 D CA 0.288 54.327 54.000 0.065 0.000 1.003 196 D CB -0.078 40.769 40.800 0.078 0.000 1.110 196 D HN 0.282 nan 8.370 nan 0.000 0.477 197 R N 0.113 120.600 120.500 -0.021 0.000 2.564 197 R HA 0.513 4.853 4.340 0.000 0.000 0.284 197 R C 0.272 176.489 176.300 -0.139 0.000 1.031 197 R CA -0.707 55.396 56.100 0.006 0.000 0.904 197 R CB 2.158 32.596 30.300 0.230 0.000 1.199 197 R HN 0.148 nan 8.270 nan 0.000 0.443 198 G N 1.044 109.761 108.800 -0.138 0.000 2.613 198 G HA2 0.441 4.401 3.960 0.000 0.000 0.303 198 G HA3 0.441 4.401 3.960 0.000 0.000 0.303 198 G C -0.596 174.222 174.900 -0.136 0.000 1.312 198 G CA -0.562 44.386 45.100 -0.253 0.000 1.036 198 G HN 0.452 nan 8.290 nan 0.000 0.513 199 Y N -1.370 118.969 120.300 0.066 0.000 2.550 199 Y HA 0.330 4.881 4.550 0.001 0.000 0.343 199 Y C 1.163 177.168 175.900 0.175 0.000 1.245 199 Y CA -0.834 57.365 58.100 0.164 0.000 1.462 199 Y CB 0.408 39.007 38.460 0.233 0.000 1.340 199 Y HN 0.170 nan 8.280 nan 0.000 0.604 200 L N 1.539 123.069 121.223 0.511 0.000 2.529 200 L HA 0.136 4.476 4.340 0.000 0.000 0.223 200 L C 0.461 177.491 176.870 0.266 0.000 1.113 200 L CA 0.675 55.722 54.840 0.345 0.000 0.861 200 L CB -0.155 42.097 42.059 0.321 0.000 1.012 200 L HN 0.829 nan 8.230 nan 0.000 0.461 201 S N -2.736 113.100 115.700 0.226 0.000 2.541 201 S HA 0.422 4.892 4.470 0.000 0.000 0.271 201 S C -2.460 171.973 174.600 -0.279 0.000 1.133 201 S CA -1.134 57.017 58.200 -0.080 0.000 0.876 201 S CB 1.898 64.923 63.200 -0.291 0.000 1.105 201 S HN -0.273 nan 8.310 nan 0.000 0.470 202 P HA -0.021 nan 4.420 nan 0.000 0.222 202 P C 0.560 177.480 177.300 -0.634 0.000 1.147 202 P CA 0.926 63.622 63.100 -0.673 0.000 0.790 202 P CB -0.226 31.181 31.700 -0.489 0.000 0.780 203 Y N -2.080 117.969 120.300 -0.418 0.000 2.403 203 Y HA -0.106 4.444 4.550 0.000 0.000 0.291 203 Y C 1.866 177.601 175.900 -0.275 0.000 1.143 203 Y CA 0.775 58.666 58.100 -0.347 0.000 1.257 203 Y CB -1.404 36.844 38.460 -0.354 0.000 0.984 203 Y HN -0.067 nan 8.280 nan 0.000 0.550 204 F N -0.168 119.749 119.950 -0.055 0.000 2.451 204 F HA -0.044 4.483 4.527 0.000 0.000 0.299 204 F C 1.019 176.753 175.800 -0.110 0.000 1.101 204 F CA -0.373 57.592 58.000 -0.059 0.000 1.436 204 F CB -1.131 37.848 39.000 -0.035 0.000 1.074 204 F HN -0.137 nan 8.300 nan 0.000 0.553 205 I N 2.542 123.066 120.570 -0.078 0.000 2.752 205 I HA -0.171 3.999 4.170 0.000 0.000 0.286 205 I C 0.988 177.096 176.117 -0.014 0.000 1.180 205 I CA 0.256 61.496 61.300 -0.099 0.000 1.404 205 I CB 0.153 38.027 38.000 -0.210 0.000 1.389 205 I HN 0.162 nan 8.210 nan 0.000 0.549 206 N N 5.479 124.187 118.700 0.013 0.000 2.254 206 N HA 0.012 4.752 4.740 0.000 0.000 0.190 206 N C 0.042 175.556 175.510 0.007 0.000 1.107 206 N CA 0.117 53.178 53.050 0.018 0.000 0.869 206 N CB 0.345 38.850 38.487 0.029 0.000 0.983 206 N HN 0.415 nan 8.380 nan 0.000 0.487 207 K N 1.238 121.640 120.400 0.003 0.000 2.682 207 K HA 0.272 4.592 4.320 0.000 0.000 0.189 207 K C -2.045 174.553 176.600 -0.004 0.000 1.062 207 K CA -1.746 54.542 56.287 0.002 0.000 0.997 207 K CB 1.804 34.308 32.500 0.007 0.000 1.405 207 K HN 0.010 nan 8.250 nan 0.000 0.588 208 P HA -0.173 nan 4.420 nan 0.000 0.224 208 P C 0.229 177.523 177.300 -0.010 0.000 1.142 208 P CA 1.145 64.235 63.100 -0.017 0.000 0.778 208 P CB 0.441 32.131 31.700 -0.018 0.000 0.764 209 E N -0.531 119.666 120.200 -0.006 0.000 2.107 209 E HA -0.065 4.285 4.350 0.000 0.000 0.191 209 E C 1.583 178.180 176.600 -0.006 0.000 0.982 209 E CA 1.410 57.806 56.400 -0.007 0.000 0.809 209 E CB -0.971 28.725 29.700 -0.006 0.000 0.756 209 E HN 0.216 nan 8.360 nan 0.000 0.459 210 T N -0.811 113.744 114.554 0.002 0.000 3.086 210 T HA 0.230 4.580 4.350 0.000 0.000 0.250 210 T C 1.091 175.806 174.700 0.024 0.000 1.074 210 T CA 0.343 62.449 62.100 0.009 0.000 0.988 210 T CB 0.450 69.328 68.868 0.016 0.000 0.988 210 T HN 0.351 nan 8.240 nan 0.000 0.530 211 G N 1.845 110.657 108.800 0.018 0.000 2.341 211 G HA2 -0.045 3.915 3.960 0.000 0.000 0.292 211 G HA3 -0.045 3.915 3.960 0.000 0.000 0.292 211 G C 0.130 175.081 174.900 0.086 0.000 1.021 211 G CA 0.218 45.338 45.100 0.033 0.000 0.905 211 G HN 0.894 nan 8.290 nan 0.000 0.508 212 A N -1.455 121.402 122.820 0.062 0.000 2.387 212 A HA 0.924 5.244 4.320 0.000 0.000 0.303 212 A C -0.229 177.393 177.584 0.063 0.000 1.145 212 A CA -0.354 51.743 52.037 0.099 0.000 0.801 212 A CB 2.080 21.122 19.000 0.071 0.000 1.342 212 A HN 1.141 nan 8.150 nan 0.000 0.440 213 V N 0.944 120.916 119.914 0.096 0.000 2.417 213 V HA 0.519 4.639 4.120 0.000 0.000 0.291 213 V C -0.146 175.975 176.094 0.046 0.000 1.024 213 V CA -0.376 61.967 62.300 0.070 0.000 0.861 213 V CB 1.253 33.141 31.823 0.108 0.000 0.985 213 V HN 0.917 nan 8.190 nan 0.000 0.436 214 E N 4.287 124.503 120.200 0.027 0.000 2.224 214 E HA 0.691 5.041 4.350 0.000 0.000 0.265 214 E C -1.780 174.822 176.600 0.003 0.000 0.878 214 E CA -0.613 55.794 56.400 0.012 0.000 0.759 214 E CB 1.880 31.585 29.700 0.009 0.000 1.164 214 E HN 0.607 nan 8.360 nan 0.000 0.414 215 L N 3.147 124.366 121.223 -0.007 0.000 2.386 215 L HA 0.493 4.833 4.340 0.000 0.000 0.271 215 L C -0.518 176.336 176.870 -0.027 0.000 0.993 215 L CA -0.780 54.050 54.840 -0.017 0.000 0.819 215 L CB 2.110 44.156 42.059 -0.022 0.000 1.294 215 L HN 0.458 nan 8.230 nan 0.000 0.414 216 E N 1.387 121.566 120.200 -0.035 0.000 2.151 216 E HA 0.323 4.674 4.350 0.000 0.000 0.275 216 E C -0.401 176.152 176.600 -0.077 0.000 0.936 216 E CA -0.568 55.804 56.400 -0.046 0.000 0.777 216 E CB 1.630 31.309 29.700 -0.036 0.000 1.108 216 E HN 0.607 nan 8.360 nan 0.000 0.401 217 S N 2.151 117.795 115.700 -0.093 0.000 3.550 217 S HA -0.127 4.344 4.470 0.000 0.000 0.372 217 S C -2.205 172.252 174.600 -0.238 0.000 0.966 217 S CA 0.266 58.374 58.200 -0.152 0.000 1.229 217 S CB -1.355 61.754 63.200 -0.152 0.000 0.917 217 S HN 0.474 nan 8.310 nan 0.000 0.496 218 P HA 0.535 nan 4.420 nan 0.000 0.282 218 P C -0.064 177.104 177.300 -0.220 0.000 1.259 218 P CA -0.711 62.284 63.100 -0.174 0.000 0.826 218 P CB 0.511 32.176 31.700 -0.058 0.000 1.064 219 F N 0.707 120.654 119.950 -0.004 0.000 2.389 219 F HA 0.336 4.863 4.527 0.000 0.000 0.337 219 F C 0.976 176.775 175.800 -0.002 0.000 1.112 219 F CA 0.001 58.000 58.000 -0.002 0.000 1.192 219 F CB 0.260 39.257 39.000 -0.004 0.000 1.185 219 F HN 0.051 nan 8.300 nan 0.000 0.552 220 I N 4.402 125.106 120.570 0.223 0.000 2.382 220 I HA 0.212 4.383 4.170 0.000 0.000 0.285 220 I C -0.988 175.186 176.117 0.094 0.000 1.007 220 I CA -0.820 60.554 61.300 0.123 0.000 1.142 220 I CB 1.454 39.510 38.000 0.093 0.000 1.289 220 I HN 0.284 nan 8.210 nan 0.000 0.453 221 L N 8.388 129.651 121.223 0.065 0.000 2.319 221 L HA 0.411 4.751 4.340 0.000 0.000 0.280 221 L C -0.809 176.077 176.870 0.027 0.000 1.099 221 L CA 0.239 55.098 54.840 0.033 0.000 0.828 221 L CB 0.528 42.598 42.059 0.019 0.000 1.150 221 L HN 0.466 nan 8.230 nan 0.000 0.442 222 L N 6.765 127.997 121.223 0.015 0.000 2.356 222 L HA 0.638 4.979 4.340 0.000 0.000 0.264 222 L C -0.050 176.819 176.870 -0.002 0.000 1.029 222 L CA -0.330 54.512 54.840 0.003 0.000 0.897 222 L CB 0.981 43.036 42.059 -0.006 0.000 1.256 222 L HN 0.774 nan 8.230 nan 0.000 0.444 223 A N 1.075 123.897 122.820 0.002 0.000 2.271 223 A HA 0.409 4.729 4.320 0.000 0.000 0.317 223 A C -0.281 177.304 177.584 0.002 0.000 1.245 223 A CA -0.444 51.595 52.037 0.003 0.000 0.857 223 A CB 0.696 19.702 19.000 0.009 0.000 1.175 223 A HN 0.633 nan 8.150 nan 0.000 0.512 224 D N 2.214 122.613 120.400 -0.002 0.000 2.896 224 D HA 0.371 5.011 4.640 0.000 0.000 0.240 224 D C -0.009 176.294 176.300 0.005 0.000 1.193 224 D CA 0.148 54.146 54.000 -0.003 0.000 0.983 224 D CB -0.582 40.212 40.800 -0.010 0.000 1.074 224 D HN 0.639 nan 8.370 nan 0.000 0.496 225 K N -1.088 119.320 120.400 0.012 0.000 2.772 225 K HA 0.293 4.614 4.320 0.000 0.000 0.292 225 K C -1.270 175.345 176.600 0.025 0.000 1.049 225 K CA -1.165 55.132 56.287 0.018 0.000 0.846 225 K CB 0.655 33.163 32.500 0.014 0.000 1.514 225 K HN -0.201 nan 8.250 nan 0.000 0.373 226 K N 1.182 121.599 120.400 0.028 0.000 2.276 226 K HA 0.359 4.679 4.320 0.000 0.000 0.283 226 K C -0.559 176.060 176.600 0.032 0.000 1.044 226 K CA -0.397 55.910 56.287 0.034 0.000 0.944 226 K CB 0.673 33.194 32.500 0.035 0.000 1.012 226 K HN 0.369 nan 8.250 nan 0.000 0.472 227 I N 2.599 123.191 120.570 0.038 0.000 2.306 227 I HA 0.042 4.212 4.170 0.000 0.000 0.288 227 I C 0.574 176.715 176.117 0.040 0.000 1.036 227 I CA 0.047 61.368 61.300 0.037 0.000 1.221 227 I CB 1.474 39.497 38.000 0.039 0.000 1.385 227 I HN 0.668 nan 8.210 nan 0.000 0.472 228 S N 3.559 119.279 115.700 0.033 0.000 2.545 228 S HA 0.186 4.656 4.470 0.000 0.000 0.232 228 S C 0.693 175.310 174.600 0.029 0.000 1.070 228 S CA -0.029 58.191 58.200 0.032 0.000 0.923 228 S CB 0.217 63.433 63.200 0.027 0.000 0.806 228 S HN 0.589 nan 8.310 nan 0.000 0.506 229 N N 1.772 120.487 118.700 0.025 0.000 2.438 229 N HA 0.295 5.035 4.740 0.000 0.000 0.282 229 N C 0.528 176.052 175.510 0.022 0.000 1.037 229 N CA -0.156 52.906 53.050 0.021 0.000 0.942 229 N CB 1.726 40.222 38.487 0.016 0.000 1.136 229 N HN 0.105 nan 8.380 nan 0.000 0.481 230 I N 2.527 123.110 120.570 0.022 0.000 2.315 230 I HA -0.220 3.950 4.170 0.000 0.000 0.248 230 I C 2.076 178.202 176.117 0.015 0.000 1.117 230 I CA 1.064 62.377 61.300 0.022 0.000 1.404 230 I CB 0.156 38.169 38.000 0.022 0.000 1.071 230 I HN 0.490 nan 8.210 nan 0.000 0.419 231 R N 0.850 121.357 120.500 0.012 0.000 2.159 231 R HA -0.284 4.056 4.340 0.000 0.000 0.249 231 R C 2.004 178.307 176.300 0.005 0.000 1.136 231 R CA 2.590 58.694 56.100 0.007 0.000 0.951 231 R CB -0.572 29.732 30.300 0.007 0.000 0.876 231 R HN 0.578 nan 8.270 nan 0.000 0.440 232 E N -0.283 119.921 120.200 0.007 0.000 2.118 232 E HA -0.199 4.151 4.350 0.000 0.000 0.195 232 E C 2.029 178.630 176.600 0.002 0.000 0.992 232 E CA 1.158 57.561 56.400 0.004 0.000 0.804 232 E CB -0.078 29.627 29.700 0.007 0.000 0.741 232 E HN 0.288 nan 8.360 nan 0.000 0.458 233 M N 0.394 119.998 119.600 0.006 0.000 2.236 233 M HA -0.026 4.454 4.480 0.000 0.000 0.266 233 M C 2.361 178.660 176.300 -0.001 0.000 1.070 233 M CA 0.942 56.244 55.300 0.004 0.000 1.137 233 M CB -0.792 31.817 32.600 0.014 0.000 1.378 233 M HN 0.146 nan 8.290 nan 0.000 0.426 234 L N 0.644 121.868 121.223 0.001 0.000 2.011 234 L HA -0.275 4.065 4.340 0.000 0.000 0.225 234 L C -0.256 176.609 176.870 -0.009 0.000 1.084 234 L CA 2.141 56.980 54.840 -0.001 0.000 0.791 234 L CB -2.586 39.473 42.059 0.000 0.000 0.898 234 L HN 0.194 nan 8.230 nan 0.000 0.440 235 P HA -0.118 nan 4.420 nan 0.000 0.217 235 P C 1.838 179.118 177.300 -0.034 0.000 1.150 235 P CA 1.455 64.543 63.100 -0.022 0.000 0.832 235 P CB 0.017 31.704 31.700 -0.021 0.000 0.787 236 V N 0.113 120.005 119.914 -0.036 0.000 2.453 236 V HA -0.160 3.960 4.120 0.000 0.000 0.247 236 V C 2.818 178.882 176.094 -0.050 0.000 1.048 236 V CA 1.255 63.522 62.300 -0.055 0.000 1.049 236 V CB -1.135 30.659 31.823 -0.049 0.000 0.672 236 V HN -0.001 nan 8.190 nan 0.000 0.457 237 L N -0.161 121.048 121.223 -0.024 0.000 2.046 237 L HA -0.186 4.154 4.340 0.000 0.000 0.208 237 L C 2.579 179.445 176.870 -0.007 0.000 1.077 237 L CA 1.749 56.584 54.840 -0.008 0.000 0.747 237 L CB -0.552 41.510 42.059 0.005 0.000 0.896 237 L HN 0.395 nan 8.230 nan 0.000 0.432 238 E N 0.075 120.267 120.200 -0.013 0.000 2.107 238 E HA -0.152 4.199 4.350 0.000 0.000 0.191 238 E C 2.292 178.881 176.600 -0.019 0.000 0.982 238 E CA 0.966 57.360 56.400 -0.010 0.000 0.809 238 E CB -0.150 29.544 29.700 -0.010 0.000 0.756 238 E HN 0.473 nan 8.360 nan 0.000 0.459 239 A N 1.009 123.803 122.820 -0.043 0.000 1.933 239 A HA -0.139 4.181 4.320 0.000 0.000 0.218 239 A C 2.472 180.008 177.584 -0.081 0.000 1.175 239 A CA 1.128 53.122 52.037 -0.072 0.000 0.628 239 A CB -0.549 18.384 19.000 -0.111 0.000 0.814 239 A HN 0.121 nan 8.150 nan 0.000 0.444 240 V N -0.221 119.650 119.914 -0.073 0.000 2.453 240 V HA -0.185 3.935 4.120 0.000 0.000 0.247 240 V C 3.024 179.166 176.094 0.080 0.000 1.048 240 V CA 1.632 63.935 62.300 0.005 0.000 1.049 240 V CB -1.250 30.600 31.823 0.044 0.000 0.672 240 V HN 0.601 nan 8.190 nan 0.000 0.457 241 A N -0.250 122.595 122.820 0.042 0.000 1.917 241 A HA -0.288 4.032 4.320 0.000 0.000 0.219 241 A C 2.341 179.952 177.584 0.045 0.000 1.182 241 A CA 2.219 54.281 52.037 0.042 0.000 0.633 241 A CB -0.473 18.541 19.000 0.024 0.000 0.819 241 A HN 0.509 nan 8.150 nan 0.000 0.448 242 K N -0.759 119.662 120.400 0.034 0.000 2.057 242 K HA -0.033 4.287 4.320 0.000 0.000 0.206 242 K C 2.074 178.709 176.600 0.057 0.000 1.050 242 K CA 1.047 57.354 56.287 0.033 0.000 0.935 242 K CB -0.259 32.250 32.500 0.015 0.000 0.715 242 K HN 0.441 nan 8.250 nan 0.000 0.439 243 A N 0.315 123.193 122.820 0.096 0.000 2.209 243 A HA 0.068 4.388 4.320 0.000 0.000 0.212 243 A C 1.307 178.966 177.584 0.126 0.000 1.158 243 A CA 1.035 53.163 52.037 0.151 0.000 0.742 243 A CB -0.545 18.646 19.000 0.319 0.000 0.790 243 A HN 0.471 nan 8.150 nan 0.000 0.472 244 G N -0.718 108.141 108.800 0.098 0.000 2.225 244 G HA2 -0.285 3.676 3.960 0.000 0.000 0.267 244 G HA3 -0.285 3.676 3.960 0.000 0.000 0.267 244 G C 0.129 175.062 174.900 0.054 0.000 1.024 244 G CA 0.929 46.067 45.100 0.063 0.000 0.784 244 G HN 0.624 nan 8.290 nan 0.000 0.507 245 K N 0.329 120.786 120.400 0.095 0.000 2.221 245 K HA 0.603 4.923 4.320 0.000 0.000 0.243 245 K C -2.292 174.349 176.600 0.067 0.000 0.968 245 K CA -2.034 54.268 56.287 0.025 0.000 0.846 245 K CB 2.330 34.747 32.500 -0.139 0.000 1.141 245 K HN 0.046 nan 8.250 nan 0.000 0.434 246 P HA 0.202 nan 4.420 nan 0.000 0.278 246 P C -1.326 176.012 177.300 0.065 0.000 1.258 246 P CA -0.610 62.508 63.100 0.030 0.000 0.811 246 P CB 0.716 32.412 31.700 -0.006 0.000 1.063 247 L N 2.003 123.260 121.223 0.056 0.000 2.381 247 L HA 0.508 4.848 4.340 0.000 0.000 0.274 247 L C -1.308 175.565 176.870 0.005 0.000 0.988 247 L CA -0.985 53.901 54.840 0.076 0.000 0.824 247 L CB 1.453 43.560 42.059 0.081 0.000 1.263 247 L HN 0.156 nan 8.230 nan 0.000 0.410 248 L N 6.332 127.569 121.223 0.023 0.000 2.272 248 L HA 0.559 4.900 4.340 0.000 0.000 0.289 248 L C -0.932 175.946 176.870 0.014 0.000 1.032 248 L CA -0.146 54.691 54.840 -0.006 0.000 0.810 248 L CB 0.846 42.918 42.059 0.021 0.000 1.205 248 L HN 0.434 nan 8.230 nan 0.000 0.422 249 I N 7.183 127.743 120.570 -0.017 0.000 2.312 249 I HA 0.227 4.398 4.170 0.000 0.000 0.291 249 I C 0.055 176.198 176.117 0.042 0.000 1.031 249 I CA -0.099 61.207 61.300 0.009 0.000 1.293 249 I CB 0.566 38.564 38.000 -0.003 0.000 1.403 249 I HN 0.548 nan 8.210 nan 0.000 0.484 250 I N 6.236 126.840 120.570 0.056 0.000 2.347 250 I HA 0.467 4.637 4.170 0.000 0.000 0.283 250 I C 0.488 176.629 176.117 0.041 0.000 1.058 250 I CA -0.212 61.132 61.300 0.073 0.000 1.202 250 I CB 0.917 38.960 38.000 0.071 0.000 1.386 250 I HN 0.628 nan 8.210 nan 0.000 0.475 251 A N 4.450 127.301 122.820 0.051 0.000 2.309 251 A HA 0.416 4.736 4.320 0.000 0.000 0.317 251 A C 1.062 178.673 177.584 0.044 0.000 1.134 251 A CA -0.528 51.532 52.037 0.039 0.000 0.866 251 A CB 1.188 20.214 19.000 0.044 0.000 1.329 251 A HN 0.713 nan 8.150 nan 0.000 0.477 252 E N -0.793 119.429 120.200 0.037 0.000 2.153 252 E HA -0.135 4.215 4.350 0.000 0.000 0.194 252 E C -0.471 176.164 176.600 0.059 0.000 0.988 252 E CA 1.524 57.950 56.400 0.044 0.000 0.811 252 E CB 0.145 29.868 29.700 0.038 0.000 0.746 252 E HN 0.623 nan 8.360 nan 0.000 0.466 253 D N -2.096 118.340 120.400 0.060 0.000 2.720 253 D HA 0.137 4.777 4.640 0.000 0.000 0.239 253 D C -1.939 174.404 176.300 0.071 0.000 1.218 253 D CA -0.513 53.529 54.000 0.070 0.000 0.748 253 D CB 1.894 42.732 40.800 0.062 0.000 1.387 253 D HN -0.147 nan 8.370 nan 0.000 0.438 254 V N 2.547 122.514 119.914 0.088 0.000 2.349 254 V HA 0.453 4.573 4.120 0.000 0.000 0.284 254 V C 0.127 176.277 176.094 0.093 0.000 1.014 254 V CA -0.622 61.734 62.300 0.093 0.000 0.826 254 V CB 1.264 33.159 31.823 0.120 0.000 1.009 254 V HN 0.420 nan 8.190 nan 0.000 0.431 255 E N 2.435 122.679 120.200 0.072 0.000 2.254 255 E HA 0.550 4.901 4.350 0.000 0.000 0.261 255 E C 1.354 177.989 176.600 0.058 0.000 1.051 255 E CA -0.023 56.414 56.400 0.062 0.000 0.902 255 E CB 1.363 31.092 29.700 0.047 0.000 1.168 255 E HN 0.684 nan 8.360 nan 0.000 0.423 256 G N 1.481 110.310 108.800 0.049 0.000 3.903 256 G HA2 -0.469 3.491 3.960 0.000 0.000 0.260 256 G HA3 -0.469 3.491 3.960 0.000 0.000 0.260 256 G C 1.249 176.173 174.900 0.040 0.000 0.882 256 G CA 1.412 46.536 45.100 0.040 0.000 0.749 256 G HN 0.685 nan 8.290 nan 0.000 1.415 257 E N 0.970 121.190 120.200 0.033 0.000 2.048 257 E HA -0.230 4.121 4.350 0.000 0.000 0.202 257 E C 3.009 179.632 176.600 0.038 0.000 1.021 257 E CA 2.165 58.583 56.400 0.030 0.000 0.825 257 E CB -0.697 29.017 29.700 0.024 0.000 0.756 257 E HN 0.507 nan 8.360 nan 0.000 0.454 258 A N 0.800 123.648 122.820 0.047 0.000 1.898 258 A HA -0.153 4.167 4.320 0.000 0.000 0.216 258 A C 2.262 179.897 177.584 0.085 0.000 1.181 258 A CA 1.374 53.446 52.037 0.058 0.000 0.620 258 A CB -0.655 18.379 19.000 0.056 0.000 0.819 258 A HN 0.320 nan 8.150 nan 0.000 0.442 259 L N -0.112 121.171 121.223 0.098 0.000 1.994 259 L HA -0.073 4.267 4.340 0.000 0.000 0.208 259 L C 2.761 179.693 176.870 0.103 0.000 1.071 259 L CA 2.237 57.161 54.840 0.140 0.000 0.745 259 L CB -0.860 41.279 42.059 0.133 0.000 0.892 259 L HN 0.357 nan 8.230 nan 0.000 0.431 260 A N -1.602 121.252 122.820 0.056 0.000 1.927 260 A HA -0.289 4.031 4.320 0.000 0.000 0.220 260 A C 2.278 179.871 177.584 0.016 0.000 1.185 260 A CA 2.664 54.713 52.037 0.019 0.000 0.639 260 A CB -1.331 17.675 19.000 0.009 0.000 0.820 260 A HN 0.559 nan 8.150 nan 0.000 0.451 261 T N 0.285 114.862 114.554 0.038 0.000 2.737 261 T HA -0.037 4.313 4.350 0.000 0.000 0.265 261 T C 1.815 176.555 174.700 0.066 0.000 1.038 261 T CA 1.377 63.500 62.100 0.037 0.000 1.144 261 T CB -0.380 68.510 68.868 0.037 0.000 0.866 261 T HN 0.387 nan 8.240 nan 0.000 0.434 262 L N 0.836 122.131 121.223 0.119 0.000 2.079 262 L HA -0.102 4.238 4.340 0.000 0.000 0.210 262 L C 2.651 179.673 176.870 0.254 0.000 1.081 262 L CA 0.869 55.829 54.840 0.199 0.000 0.752 262 L CB -0.805 41.422 42.059 0.281 0.000 0.896 262 L HN 0.149 nan 8.230 nan 0.000 0.433 263 V N -0.643 119.358 119.914 0.146 0.000 2.261 263 V HA -0.242 3.878 4.120 0.000 0.000 0.246 263 V C 2.417 178.474 176.094 -0.061 0.000 1.047 263 V CA 1.628 63.909 62.300 -0.032 0.000 1.015 263 V CB -0.256 31.463 31.823 -0.173 0.000 0.642 263 V HN 0.198 nan 8.190 nan 0.000 0.446 264 V N 0.486 120.364 119.914 -0.060 0.000 2.407 264 V HA -0.261 3.859 4.120 0.000 0.000 0.248 264 V C 1.968 178.048 176.094 -0.022 0.000 1.055 264 V CA 2.359 64.618 62.300 -0.069 0.000 1.049 264 V CB -0.984 30.805 31.823 -0.057 0.000 0.662 264 V HN 0.631 nan 8.190 nan 0.000 0.455 265 N N -0.020 118.692 118.700 0.021 0.000 2.376 265 N HA -0.099 4.641 4.740 0.000 0.000 0.177 265 N C 1.843 177.382 175.510 0.049 0.000 1.024 265 N CA 1.308 54.377 53.050 0.032 0.000 0.893 265 N CB 0.024 38.535 38.487 0.040 0.000 0.980 265 N HN 0.642 nan 8.380 nan 0.000 0.439 266 T N -1.445 113.162 114.554 0.088 0.000 3.088 266 T HA 0.054 4.404 4.350 0.000 0.000 0.259 266 T C 1.708 176.448 174.700 0.066 0.000 1.122 266 T CA 0.278 62.439 62.100 0.103 0.000 1.095 266 T CB 0.045 69.033 68.868 0.200 0.000 0.930 266 T HN -0.021 nan 8.240 nan 0.000 0.508 267 M N 1.227 120.842 119.600 0.025 0.000 2.200 267 M HA 0.248 4.729 4.480 0.000 0.000 0.265 267 M C 1.959 178.249 176.300 -0.015 0.000 1.066 267 M CA 1.255 56.544 55.300 -0.018 0.000 1.127 267 M CB -0.106 32.441 32.600 -0.088 0.000 1.379 267 M HN 0.069 nan 8.290 nan 0.000 0.420 268 R N -0.807 119.687 120.500 -0.010 0.000 2.356 268 R HA 0.325 4.665 4.340 0.000 0.000 0.234 268 R C 1.171 177.472 176.300 0.001 0.000 0.929 268 R CA 0.544 56.638 56.100 -0.010 0.000 1.084 268 R CB -0.183 30.110 30.300 -0.012 0.000 1.105 268 R HN 0.589 nan 8.270 nan 0.000 0.515 269 G N 1.470 110.276 108.800 0.011 0.000 2.257 269 G HA2 -0.374 3.586 3.960 0.000 0.000 0.267 269 G HA3 -0.374 3.586 3.960 0.000 0.000 0.267 269 G C 0.990 175.900 174.900 0.017 0.000 0.984 269 G CA 0.623 45.732 45.100 0.015 0.000 0.626 269 G HN 0.324 nan 8.290 nan 0.000 0.540 270 I N -0.214 120.366 120.570 0.016 0.000 2.094 270 I HA -0.193 3.977 4.170 0.000 0.000 0.236 270 I C 1.217 177.348 176.117 0.023 0.000 1.016 270 I CA 2.144 63.454 61.300 0.017 0.000 1.294 270 I CB -0.570 37.440 38.000 0.015 0.000 1.006 270 I HN 0.172 nan 8.210 nan 0.000 0.397 271 V N -0.126 119.806 119.914 0.031 0.000 2.841 271 V HA 0.273 4.393 4.120 0.000 0.000 0.310 271 V C -0.702 175.416 176.094 0.040 0.000 1.090 271 V CA -1.033 61.288 62.300 0.035 0.000 0.930 271 V CB 1.908 33.751 31.823 0.034 0.000 1.014 271 V HN 0.085 nan 8.190 nan 0.000 0.425 272 K N 2.782 123.203 120.400 0.035 0.000 2.219 272 K HA 0.590 4.910 4.320 0.000 0.000 0.280 272 K C -0.855 175.748 176.600 0.005 0.000 1.104 272 K CA 0.069 56.373 56.287 0.029 0.000 0.925 272 K CB 0.900 33.413 32.500 0.021 0.000 1.261 272 K HN 0.477 nan 8.250 nan 0.000 0.445 273 V N 1.649 121.555 119.914 -0.014 0.000 2.656 273 V HA 0.792 4.912 4.120 0.000 0.000 0.307 273 V C -0.601 175.270 176.094 -0.371 0.000 1.051 273 V CA -1.116 61.120 62.300 -0.107 0.000 0.893 273 V CB 1.871 33.661 31.823 -0.054 0.000 0.999 273 V HN 0.696 nan 8.190 nan 0.000 0.426 274 A N 3.219 125.735 122.820 -0.507 0.000 2.386 274 A HA 0.997 5.317 4.320 0.000 0.000 0.311 274 A C -0.405 176.789 177.584 -0.650 0.000 1.068 274 A CA -0.359 51.060 52.037 -1.031 0.000 0.743 274 A CB 1.825 20.511 19.000 -0.523 0.000 1.258 274 A HN 1.466 nan 8.150 nan 0.000 0.429 275 A N 1.118 123.521 122.820 -0.695 0.000 2.355 275 A HA 0.781 5.101 4.320 0.000 0.000 0.317 275 A C -0.310 177.315 177.584 0.068 0.000 1.094 275 A CA -0.178 51.778 52.037 -0.135 0.000 0.764 275 A CB 1.071 20.079 19.000 0.014 0.000 1.230 275 A HN 2.225 nan 8.150 nan 0.000 0.448 276 V N -0.240 119.731 119.914 0.096 0.000 2.962 276 V HA 0.610 4.730 4.120 0.000 0.000 0.313 276 V C -0.306 175.886 176.094 0.162 0.000 1.099 276 V CA -1.244 61.145 62.300 0.148 0.000 0.971 276 V CB 1.493 33.408 31.823 0.152 0.000 1.028 276 V HN 0.859 nan 8.190 nan 0.000 0.430 277 K N 1.988 122.484 120.400 0.160 0.000 2.380 277 K HA 0.550 4.870 4.320 0.000 0.000 0.267 277 K C 0.450 177.153 176.600 0.172 0.000 0.990 277 K CA 0.399 56.771 56.287 0.143 0.000 0.946 277 K CB 0.947 33.520 32.500 0.122 0.000 0.937 277 K HN 1.105 nan 8.250 nan 0.000 0.491 278 A N 3.918 126.791 122.820 0.088 0.000 2.371 278 A HA 0.270 4.590 4.320 0.000 0.000 0.257 278 A C -2.091 175.501 177.584 0.013 0.000 1.089 278 A CA -1.294 50.740 52.037 -0.004 0.000 0.794 278 A CB -0.224 18.754 19.000 -0.037 0.000 1.029 278 A HN 0.440 nan 8.150 nan 0.000 0.488 279 P HA 0.385 nan 4.420 nan 0.000 0.271 279 P C 0.656 177.972 177.300 0.028 0.000 1.218 279 P CA 1.441 64.543 63.100 0.004 0.000 0.780 279 P CB 0.525 32.141 31.700 -0.139 0.000 0.901 280 G N 1.626 110.492 108.800 0.110 0.000 2.796 280 G HA2 -0.035 3.925 3.960 0.000 0.000 0.226 280 G HA3 -0.035 3.925 3.960 0.000 0.000 0.226 280 G C -0.859 174.184 174.900 0.238 0.000 1.381 280 G CA -0.096 45.098 45.100 0.157 0.000 0.867 280 G HN 0.717 nan 8.290 nan 0.000 0.552 281 F N -1.648 118.318 119.950 0.027 0.000 2.629 281 F HA 0.852 5.379 4.527 -0.000 0.000 0.316 281 F C 1.066 176.881 175.800 0.025 0.000 1.081 281 F CA 0.136 58.151 58.000 0.025 0.000 0.954 281 F CB 1.060 40.078 39.000 0.031 0.000 1.337 281 F HN 2.454 nan 8.300 nan 0.000 0.474 282 G N 1.565 110.354 108.800 -0.018 0.000 2.574 282 G HA2 -0.330 3.630 3.960 0.000 0.000 0.286 282 G HA3 -0.330 3.630 3.960 0.000 0.000 0.286 282 G C 0.429 175.249 174.900 -0.134 0.000 1.212 282 G CA 0.719 45.752 45.100 -0.112 0.000 0.979 282 G HN 0.843 nan 8.290 nan 0.000 0.557 283 D N 1.137 121.442 120.400 -0.159 0.000 2.087 283 D HA -0.116 4.524 4.640 0.000 0.000 0.192 283 D C 2.497 178.726 176.300 -0.118 0.000 0.993 283 D CA 1.954 55.887 54.000 -0.111 0.000 0.828 283 D CB -0.373 40.370 40.800 -0.094 0.000 0.968 283 D HN 0.718 nan 8.370 nan 0.000 0.448 284 R N 1.201 121.604 120.500 -0.163 0.000 2.303 284 R HA -0.050 4.291 4.340 0.000 0.000 0.225 284 R C 2.073 178.307 176.300 -0.111 0.000 1.114 284 R CA 0.919 56.938 56.100 -0.135 0.000 1.007 284 R CB -0.452 29.758 30.300 -0.150 0.000 0.861 284 R HN 0.108 nan 8.270 nan 0.000 0.471 285 R N 1.640 122.077 120.500 -0.106 0.000 2.066 285 R HA -0.101 4.240 4.340 0.000 0.000 0.232 285 R C 1.408 177.667 176.300 -0.067 0.000 1.131 285 R CA 1.813 57.872 56.100 -0.067 0.000 0.955 285 R CB -0.038 30.245 30.300 -0.027 0.000 0.851 285 R HN 0.302 nan 8.270 nan 0.000 0.432 286 K N 0.177 120.541 120.400 -0.059 0.000 2.002 286 K HA -0.082 4.238 4.320 0.000 0.000 0.209 286 K C 2.173 178.737 176.600 -0.059 0.000 1.048 286 K CA 1.527 57.783 56.287 -0.052 0.000 0.930 286 K CB -0.250 32.226 32.500 -0.041 0.000 0.714 286 K HN 0.220 nan 8.250 nan 0.000 0.438 287 A N 1.235 124.018 122.820 -0.063 0.000 1.940 287 A HA -0.188 4.133 4.320 0.000 0.000 0.219 287 A C 2.126 179.666 177.584 -0.073 0.000 1.176 287 A CA 1.703 53.703 52.037 -0.063 0.000 0.631 287 A CB -0.507 18.455 19.000 -0.063 0.000 0.814 287 A HN 0.221 nan 8.150 nan 0.000 0.446 288 M N -1.209 118.338 119.600 -0.089 0.000 2.236 288 M HA 0.051 4.531 4.480 0.000 0.000 0.266 288 M C 2.157 178.372 176.300 -0.142 0.000 1.070 288 M CA 0.869 56.101 55.300 -0.114 0.000 1.137 288 M CB -0.305 32.219 32.600 -0.127 0.000 1.378 288 M HN 0.404 nan 8.290 nan 0.000 0.426 289 L N 0.250 121.396 121.223 -0.129 0.000 2.042 289 L HA -0.276 4.064 4.340 0.000 0.000 0.210 289 L C 2.645 179.461 176.870 -0.090 0.000 1.076 289 L CA 1.485 56.251 54.840 -0.123 0.000 0.749 289 L CB -0.303 41.704 42.059 -0.085 0.000 0.893 289 L HN 0.327 nan 8.230 nan 0.000 0.432 290 Q N 0.085 119.843 119.800 -0.070 0.000 2.119 290 Q HA -0.220 4.120 4.340 0.000 0.000 0.201 290 Q C 1.677 177.647 176.000 -0.049 0.000 0.972 290 Q CA 1.819 57.591 55.803 -0.050 0.000 0.847 290 Q CB -0.162 28.551 28.738 -0.042 0.000 0.903 290 Q HN 0.423 nan 8.270 nan 0.000 0.433 291 D N -0.231 120.133 120.400 -0.061 0.000 2.149 291 D HA -0.167 4.473 4.640 0.000 0.000 0.198 291 D C 1.815 178.088 176.300 -0.046 0.000 0.990 291 D CA 1.356 55.325 54.000 -0.051 0.000 0.839 291 D CB -0.153 40.612 40.800 -0.058 0.000 0.948 291 D HN 0.394 nan 8.370 nan 0.000 0.460 292 I N 1.021 121.549 120.570 -0.070 0.000 2.252 292 I HA -0.205 3.966 4.170 0.000 0.000 0.245 292 I C 2.542 178.647 176.117 -0.021 0.000 1.102 292 I CA 0.828 62.097 61.300 -0.052 0.000 1.385 292 I CB -0.274 37.663 38.000 -0.105 0.000 1.064 292 I HN -0.088 nan 8.210 nan 0.000 0.414 293 A N 0.803 123.607 122.820 -0.027 0.000 1.873 293 A HA -0.259 4.062 4.320 0.000 0.000 0.218 293 A C 2.403 179.985 177.584 -0.002 0.000 1.193 293 A CA 2.776 54.807 52.037 -0.010 0.000 0.629 293 A CB -1.317 17.674 19.000 -0.015 0.000 0.826 293 A HN 0.390 nan 8.150 nan 0.000 0.447 294 T N 0.242 114.790 114.554 -0.009 0.000 2.699 294 T HA -0.148 4.202 4.350 0.000 0.000 0.268 294 T C 1.791 176.492 174.700 0.002 0.000 1.036 294 T CA 1.386 63.483 62.100 -0.005 0.000 1.147 294 T CB -0.292 68.570 68.868 -0.011 0.000 0.862 294 T HN 0.297 nan 8.240 nan 0.000 0.446 295 L N 1.601 122.826 121.223 0.003 0.000 2.109 295 L HA -0.023 4.317 4.340 0.000 0.000 0.207 295 L C 2.331 179.212 176.870 0.018 0.000 1.086 295 L CA 2.117 56.963 54.840 0.011 0.000 0.760 295 L CB -1.134 40.934 42.059 0.015 0.000 0.910 295 L HN 0.460 nan 8.230 nan 0.000 0.437 296 T N -4.608 109.959 114.554 0.022 0.000 3.069 296 T HA 0.268 4.618 4.350 0.000 0.000 0.252 296 T C 1.259 175.980 174.700 0.036 0.000 1.053 296 T CA 0.404 62.523 62.100 0.031 0.000 0.964 296 T CB 0.241 69.134 68.868 0.042 0.000 1.005 296 T HN 0.464 nan 8.240 nan 0.000 0.532 297 G N 0.631 109.448 108.800 0.027 0.000 2.176 297 G HA2 -0.025 3.935 3.960 0.000 0.000 0.252 297 G HA3 -0.025 3.935 3.960 0.000 0.000 0.252 297 G C 0.399 175.319 174.900 0.034 0.000 1.024 297 G CA -0.154 44.963 45.100 0.028 0.000 0.755 297 G HN 1.013 nan 8.290 nan 0.000 0.507 298 G N -1.587 107.231 108.800 0.030 0.000 2.557 298 G HA2 0.734 4.695 3.960 0.000 0.000 0.302 298 G HA3 0.734 4.695 3.960 0.000 0.000 0.302 298 G C -0.360 174.547 174.900 0.011 0.000 1.311 298 G CA 0.278 45.395 45.100 0.028 0.000 1.030 298 G HN 0.714 nan 8.290 nan 0.000 0.509 299 T N 0.061 114.618 114.554 0.005 0.000 2.881 299 T HA 0.369 4.719 4.350 0.000 0.000 0.291 299 T C -0.157 174.539 174.700 -0.007 0.000 0.990 299 T CA -0.311 61.787 62.100 -0.004 0.000 0.976 299 T CB 1.668 70.533 68.868 -0.006 0.000 0.970 299 T HN 0.358 nan 8.240 nan 0.000 0.438 300 V N 4.749 124.656 119.914 -0.011 0.000 2.493 300 V HA 0.137 4.257 4.120 0.000 0.000 0.292 300 V C 0.480 176.567 176.094 -0.012 0.000 1.016 300 V CA 0.084 62.376 62.300 -0.014 0.000 1.097 300 V CB -0.147 31.664 31.823 -0.020 0.000 0.947 300 V HN 0.768 nan 8.190 nan 0.000 0.479 301 I N 5.719 126.282 120.570 -0.010 0.000 2.268 301 I HA 0.218 4.388 4.170 0.000 0.000 0.290 301 I C 0.524 176.637 176.117 -0.007 0.000 1.125 301 I CA 0.179 61.473 61.300 -0.009 0.000 1.236 301 I CB 0.355 38.350 38.000 -0.009 0.000 1.469 301 I HN 0.705 nan 8.210 nan 0.000 0.512 302 S N 2.732 118.427 115.700 -0.008 0.000 2.509 302 S HA 0.374 4.844 4.470 0.000 0.000 0.297 302 S C 0.613 175.211 174.600 -0.004 0.000 1.118 302 S CA -0.852 57.344 58.200 -0.006 0.000 1.074 302 S CB 2.108 65.302 63.200 -0.009 0.000 1.038 302 S HN 0.532 nan 8.310 nan 0.000 0.498 303 E N 1.097 121.297 120.200 -0.001 0.000 2.347 303 E HA -0.108 4.242 4.350 0.000 0.000 0.196 303 E C 1.214 177.814 176.600 -0.001 0.000 1.008 303 E CA 0.689 57.088 56.400 -0.000 0.000 0.852 303 E CB -0.012 29.689 29.700 0.003 0.000 0.783 303 E HN 0.790 nan 8.360 nan 0.000 0.505 304 E N 0.507 120.706 120.200 -0.002 0.000 2.150 304 E HA -0.126 4.225 4.350 0.000 0.000 0.193 304 E C 1.538 178.135 176.600 -0.004 0.000 0.985 304 E CA 0.768 57.166 56.400 -0.003 0.000 0.814 304 E CB 0.011 29.709 29.700 -0.005 0.000 0.752 304 E HN 0.325 nan 8.360 nan 0.000 0.466 305 I N 0.151 120.717 120.570 -0.005 0.000 3.812 305 I HA 0.153 4.323 4.170 0.000 0.000 0.320 305 I C 0.937 177.051 176.117 -0.005 0.000 1.276 305 I CA 0.083 61.380 61.300 -0.006 0.000 1.164 305 I CB -0.075 37.921 38.000 -0.007 0.000 1.009 305 I HN 0.110 nan 8.210 nan 0.000 0.431 306 G N 2.007 110.804 108.800 -0.004 0.000 2.225 306 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 306 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 306 G C 0.038 174.935 174.900 -0.005 0.000 1.060 306 G CA -0.092 45.006 45.100 -0.003 0.000 0.833 306 G HN 0.352 nan 8.290 nan 0.000 0.498 307 M N 0.010 119.607 119.600 -0.005 0.000 2.300 307 M HA 0.503 4.983 4.480 0.000 0.000 0.348 307 M C 0.296 176.592 176.300 -0.006 0.000 1.151 307 M CA -0.357 54.939 55.300 -0.007 0.000 1.046 307 M CB 1.499 34.094 32.600 -0.008 0.000 1.647 307 M HN 0.237 nan 8.290 nan 0.000 0.451 308 E N 1.841 122.037 120.200 -0.007 0.000 2.212 308 E HA 0.327 4.677 4.350 0.000 0.000 0.270 308 E C 0.262 176.856 176.600 -0.009 0.000 0.956 308 E CA -0.569 55.827 56.400 -0.006 0.000 0.825 308 E CB 2.021 31.718 29.700 -0.006 0.000 1.167 308 E HN 0.668 nan 8.360 nan 0.000 0.400 309 L N 1.379 122.598 121.223 -0.007 0.000 2.291 309 L HA -0.124 4.216 4.340 0.000 0.000 0.214 309 L C 1.618 178.480 176.870 -0.014 0.000 1.120 309 L CA 0.897 55.731 54.840 -0.010 0.000 0.799 309 L CB -0.167 41.889 42.059 -0.004 0.000 0.925 309 L HN 0.539 nan 8.230 nan 0.000 0.446 310 E N 0.555 120.748 120.200 -0.011 0.000 2.106 310 E HA -0.135 4.215 4.350 0.000 0.000 0.192 310 E C 0.917 177.507 176.600 -0.018 0.000 0.984 310 E CA 0.996 57.389 56.400 -0.013 0.000 0.806 310 E CB 0.024 29.719 29.700 -0.009 0.000 0.750 310 E HN 0.265 nan 8.360 nan 0.000 0.458 311 K N 0.442 120.832 120.400 -0.017 0.000 3.129 311 K HA 0.438 4.758 4.320 0.000 0.000 0.241 311 K C -0.851 175.734 176.600 -0.025 0.000 1.239 311 K CA -0.249 56.027 56.287 -0.019 0.000 1.239 311 K CB 0.893 33.384 32.500 -0.015 0.000 1.347 311 K HN -0.023 nan 8.250 nan 0.000 0.435 312 A N 0.957 123.757 122.820 -0.032 0.000 2.374 312 A HA 0.491 4.812 4.320 0.000 0.000 0.305 312 A C 0.040 177.587 177.584 -0.061 0.000 1.053 312 A CA -0.661 51.350 52.037 -0.042 0.000 0.726 312 A CB 0.943 19.920 19.000 -0.039 0.000 1.229 312 A HN 0.275 nan 8.150 nan 0.000 0.431 313 T N -0.277 114.235 114.554 -0.071 0.000 2.889 313 T HA 0.547 4.897 4.350 0.000 0.000 0.278 313 T C 1.149 175.758 174.700 -0.153 0.000 0.995 313 T CA -0.714 61.327 62.100 -0.097 0.000 0.966 313 T CB 0.396 69.219 68.868 -0.074 0.000 1.237 313 T HN 0.343 nan 8.240 nan 0.000 0.591 314 L N -0.025 121.071 121.223 -0.212 0.000 2.191 314 L HA -0.041 4.299 4.340 0.000 0.000 0.212 314 L C 2.888 179.621 176.870 -0.229 0.000 1.103 314 L CA 1.536 56.153 54.840 -0.370 0.000 0.769 314 L CB -0.543 41.267 42.059 -0.415 0.000 0.908 314 L HN 0.860 nan 8.230 nan 0.000 0.438 315 E N 0.199 120.332 120.200 -0.110 0.000 2.150 315 E HA -0.215 4.135 4.350 0.000 0.000 0.193 315 E C 1.499 178.082 176.600 -0.028 0.000 0.985 315 E CA 1.047 57.422 56.400 -0.042 0.000 0.814 315 E CB 0.199 29.882 29.700 -0.028 0.000 0.752 315 E HN 0.450 nan 8.360 nan 0.000 0.466 316 D N 0.165 120.536 120.400 -0.049 0.000 2.178 316 D HA -0.089 4.552 4.640 0.000 0.000 0.202 316 D C 0.273 176.565 176.300 -0.015 0.000 0.974 316 D CA 0.450 54.431 54.000 -0.030 0.000 0.841 316 D CB 0.026 40.803 40.800 -0.038 0.000 0.953 316 D HN 0.133 nan 8.370 nan 0.000 0.478 317 L N 0.929 122.132 121.223 -0.033 0.000 2.456 317 L HA 0.248 4.589 4.340 0.000 0.000 0.272 317 L C 1.446 178.384 176.870 0.113 0.000 1.189 317 L CA 0.147 55.001 54.840 0.023 0.000 0.846 317 L CB 0.613 42.645 42.059 -0.044 0.000 1.111 317 L HN -0.154 nan 8.230 nan 0.000 0.475 318 G N 1.544 110.417 108.800 0.121 0.000 2.588 318 G HA2 0.518 4.478 3.960 0.000 0.000 0.281 318 G HA3 0.518 4.478 3.960 0.000 0.000 0.281 318 G C -0.928 174.073 174.900 0.168 0.000 1.236 318 G CA -0.224 44.947 45.100 0.119 0.000 0.969 318 G HN 0.557 nan 8.290 nan 0.000 0.504 319 Q N -2.056 117.799 119.800 0.091 0.000 2.472 319 Q HA 0.574 4.915 4.340 0.000 0.000 0.281 319 Q C -1.273 174.723 176.000 -0.006 0.000 0.997 319 Q CA -0.715 55.102 55.803 0.022 0.000 0.828 319 Q CB 2.308 31.038 28.738 -0.013 0.000 1.443 319 Q HN 1.026 nan 8.270 nan 0.000 0.390 320 A N 1.505 124.300 122.820 -0.041 0.000 2.610 320 A HA 0.420 4.740 4.320 0.000 0.000 0.291 320 A C -0.594 176.958 177.584 -0.052 0.000 1.086 320 A CA -0.596 51.424 52.037 -0.029 0.000 0.677 320 A CB 1.486 20.485 19.000 -0.002 0.000 1.278 320 A HN 0.760 nan 8.150 nan 0.000 0.414 321 K N -0.511 119.867 120.400 -0.038 0.000 2.148 321 K HA -0.013 4.307 4.320 0.000 0.000 0.204 321 K C 0.611 177.187 176.600 -0.040 0.000 1.050 321 K CA 1.242 57.504 56.287 -0.043 0.000 0.942 321 K CB 0.124 32.606 32.500 -0.029 0.000 0.724 321 K HN 0.518 nan 8.250 nan 0.000 0.446 322 R N -0.026 120.458 120.500 -0.027 0.000 2.561 322 R HA 0.171 4.511 4.340 0.000 0.000 0.266 322 R C -1.854 174.439 176.300 -0.012 0.000 1.091 322 R CA -0.483 55.605 56.100 -0.021 0.000 0.927 322 R CB 1.959 32.250 30.300 -0.016 0.000 1.240 322 R HN -0.051 nan 8.270 nan 0.000 0.449 323 V N 0.685 120.592 119.914 -0.012 0.000 2.735 323 V HA 0.843 4.963 4.120 0.000 0.000 0.310 323 V C -1.185 174.903 176.094 -0.010 0.000 1.061 323 V CA -0.639 61.657 62.300 -0.007 0.000 0.913 323 V CB 2.137 33.962 31.823 0.002 0.000 1.005 323 V HN 0.410 nan 8.190 nan 0.000 0.428 324 V N 6.051 125.955 119.914 -0.017 0.000 2.531 324 V HA 0.609 4.729 4.120 0.000 0.000 0.301 324 V C -0.186 175.894 176.094 -0.024 0.000 1.034 324 V CA -0.398 61.897 62.300 -0.009 0.000 0.865 324 V CB 1.611 33.429 31.823 -0.007 0.000 0.995 324 V HN 1.060 nan 8.190 nan 0.000 0.424 325 I N 1.489 122.070 120.570 0.019 0.000 2.466 325 I HA 0.670 4.840 4.170 0.000 0.000 0.289 325 I C -0.607 175.578 176.117 0.113 0.000 1.026 325 I CA -0.455 60.859 61.300 0.023 0.000 1.078 325 I CB 2.063 40.084 38.000 0.035 0.000 1.249 325 I HN 0.444 nan 8.210 nan 0.000 0.429 326 N N 5.105 123.810 118.700 0.008 0.000 2.431 326 N HA 0.190 4.930 4.740 0.000 0.000 0.289 326 N C 0.734 176.062 175.510 -0.303 0.000 1.277 326 N CA -0.542 52.510 53.050 0.003 0.000 0.972 326 N CB 0.783 39.240 38.487 -0.049 0.000 1.143 326 N HN 0.667 nan 8.380 nan 0.000 0.578 327 K N 0.045 120.248 120.400 -0.329 0.000 2.152 327 K HA -0.186 4.134 4.320 0.000 0.000 0.206 327 K C -0.465 175.826 176.600 -0.516 0.000 1.048 327 K CA 1.986 57.884 56.287 -0.648 0.000 0.933 327 K CB -0.010 32.366 32.500 -0.207 0.000 0.721 327 K HN 0.624 nan 8.250 nan 0.000 0.447 328 D N -1.828 118.396 120.400 -0.292 0.000 2.881 328 D HA 0.104 4.744 4.640 0.000 0.000 0.325 328 D C -0.896 175.311 176.300 -0.155 0.000 1.621 328 D CA -0.466 53.415 54.000 -0.197 0.000 0.785 328 D CB 0.801 41.528 40.800 -0.123 0.000 1.233 328 D HN -0.182 nan 8.370 nan 0.000 0.447 329 T N -0.215 114.227 114.554 -0.186 0.000 2.993 329 T HA 0.574 4.925 4.350 0.000 0.000 0.312 329 T C -1.146 173.381 174.700 -0.288 0.000 1.115 329 T CA -0.407 61.568 62.100 -0.208 0.000 1.027 329 T CB 2.145 70.933 68.868 -0.134 0.000 1.116 329 T HN -0.094 nan 8.240 nan 0.000 0.464 330 T N 2.389 116.625 114.554 -0.530 0.000 2.792 330 T HA 0.639 4.990 4.350 0.000 0.000 0.280 330 T C -0.409 173.984 174.700 -0.511 0.000 0.990 330 T CA -0.489 61.239 62.100 -0.620 0.000 0.960 330 T CB 1.394 69.612 68.868 -1.084 0.000 0.939 330 T HN 0.630 nan 8.240 nan 0.000 0.439 331 T N 3.699 118.115 114.554 -0.229 0.000 2.841 331 T HA 0.669 5.019 4.350 0.000 0.000 0.285 331 T C -0.707 173.975 174.700 -0.029 0.000 0.991 331 T CA -0.707 61.331 62.100 -0.103 0.000 0.966 331 T CB 0.208 69.037 68.868 -0.065 0.000 0.962 331 T HN 0.474 nan 8.240 nan 0.000 0.438 332 I N 5.991 126.579 120.570 0.030 0.000 2.328 332 I HA 0.428 4.599 4.170 0.000 0.000 0.287 332 I C -0.394 175.744 176.117 0.034 0.000 1.012 332 I CA -0.822 60.508 61.300 0.051 0.000 1.195 332 I CB 1.310 39.375 38.000 0.107 0.000 1.350 332 I HN 0.590 nan 8.210 nan 0.000 0.464 333 I N 6.046 126.625 120.570 0.016 0.000 2.339 333 I HA 0.252 4.422 4.170 0.000 0.000 0.290 333 I C -0.328 175.792 176.117 0.005 0.000 0.994 333 I CA -0.258 61.047 61.300 0.009 0.000 1.191 333 I CB 0.976 38.977 38.000 0.001 0.000 1.343 333 I HN 0.560 nan 8.210 nan 0.000 0.458 334 D N 4.840 125.244 120.400 0.007 0.000 3.241 334 D HA -0.109 4.531 4.640 0.000 0.000 0.248 334 D C 0.160 176.461 176.300 0.001 0.000 1.093 334 D CA 0.894 54.895 54.000 0.002 0.000 0.940 334 D CB -0.359 40.438 40.800 -0.005 0.000 0.980 334 D HN 0.803 nan 8.370 nan 0.000 0.421 335 G N 0.199 109.005 108.800 0.009 0.000 2.467 335 G HA2 0.389 4.349 3.960 0.000 0.000 0.257 335 G HA3 0.389 4.349 3.960 0.000 0.000 0.257 335 G C 1.398 176.303 174.900 0.008 0.000 1.227 335 G CA -0.311 44.797 45.100 0.012 0.000 0.835 335 G HN 0.315 nan 8.290 nan 0.000 0.556 336 V N 2.168 122.087 119.914 0.009 0.000 2.809 336 V HA 0.024 4.144 4.120 0.000 0.000 0.256 336 V C 2.232 178.334 176.094 0.013 0.000 1.080 336 V CA 1.019 63.324 62.300 0.009 0.000 1.102 336 V CB -1.067 30.764 31.823 0.014 0.000 0.705 336 V HN 0.884 nan 8.190 nan 0.000 0.475 337 G N 1.174 109.983 108.800 0.015 0.000 2.238 337 G HA2 -0.075 3.885 3.960 0.000 0.000 0.234 337 G HA3 -0.075 3.885 3.960 0.000 0.000 0.234 337 G C -0.049 174.856 174.900 0.009 0.000 1.181 337 G CA -0.044 45.064 45.100 0.013 0.000 0.871 337 G HN 0.549 nan 8.290 nan 0.000 0.490 338 E N 1.734 121.939 120.200 0.008 0.000 2.354 338 E HA 0.054 4.405 4.350 0.000 0.000 0.269 338 E C 0.986 177.589 176.600 0.004 0.000 1.036 338 E CA -0.256 56.147 56.400 0.006 0.000 0.876 338 E CB 1.367 31.070 29.700 0.005 0.000 1.009 338 E HN 0.681 nan 8.360 nan 0.000 0.416 339 E N 1.737 121.939 120.200 0.003 0.000 2.160 339 E HA -0.268 4.082 4.350 0.000 0.000 0.195 339 E C 1.820 178.420 176.600 0.000 0.000 0.991 339 E CA 1.029 57.430 56.400 0.002 0.000 0.810 339 E CB -0.050 29.651 29.700 0.001 0.000 0.742 339 E HN 0.607 nan 8.360 nan 0.000 0.466 340 A N 1.862 124.682 122.820 0.001 0.000 1.849 340 A HA -0.233 4.087 4.320 0.000 0.000 0.217 340 A C 2.467 180.050 177.584 -0.001 0.000 1.202 340 A CA 2.188 54.225 52.037 -0.000 0.000 0.629 340 A CB -0.975 18.025 19.000 0.000 0.000 0.834 340 A HN 0.323 nan 8.150 nan 0.000 0.447 341 A N -0.564 122.256 122.820 -0.000 0.000 1.908 341 A HA -0.096 4.225 4.320 0.000 0.000 0.218 341 A C 2.186 179.768 177.584 -0.003 0.000 1.181 341 A CA 1.693 53.729 52.037 -0.002 0.000 0.627 341 A CB -0.649 18.351 19.000 -0.000 0.000 0.818 341 A HN 0.530 nan 8.150 nan 0.000 0.445 342 I N -1.204 119.365 120.570 -0.002 0.000 2.163 342 I HA -0.238 3.932 4.170 0.000 0.000 0.240 342 I C 2.750 178.864 176.117 -0.004 0.000 1.081 342 I CA 1.647 62.946 61.300 -0.002 0.000 1.353 342 I CB -0.312 37.689 38.000 0.000 0.000 1.054 342 I HN 0.317 nan 8.210 nan 0.000 0.407 343 Q N 1.315 121.113 119.800 -0.003 0.000 2.135 343 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 343 Q C 2.045 178.042 176.000 -0.005 0.000 0.981 343 Q CA 2.059 57.859 55.803 -0.004 0.000 0.856 343 Q CB -0.838 27.898 28.738 -0.003 0.000 0.902 343 Q HN 0.506 nan 8.270 nan 0.000 0.425 344 G N -0.224 108.573 108.800 -0.005 0.000 2.408 344 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 344 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 344 G C 1.591 176.485 174.900 -0.009 0.000 1.150 344 G CA 0.797 45.893 45.100 -0.006 0.000 0.776 344 G HN 0.368 nan 8.290 nan 0.000 0.542 345 R N 0.273 120.767 120.500 -0.010 0.000 2.073 345 R HA -0.034 4.306 4.340 0.000 0.000 0.234 345 R C 2.619 178.910 176.300 -0.014 0.000 1.134 345 R CA 1.587 57.679 56.100 -0.013 0.000 0.952 345 R CB -0.930 29.362 30.300 -0.014 0.000 0.850 345 R HN 0.176 nan 8.270 nan 0.000 0.433 346 V N 0.996 120.903 119.914 -0.012 0.000 2.250 346 V HA -0.325 3.795 4.120 0.000 0.000 0.250 346 V C 2.387 178.474 176.094 -0.013 0.000 1.060 346 V CA 2.211 64.503 62.300 -0.012 0.000 1.030 346 V CB -1.101 30.716 31.823 -0.009 0.000 0.643 346 V HN 0.609 nan 8.190 nan 0.000 0.445 347 A N -1.221 121.593 122.820 -0.011 0.000 1.940 347 A HA -0.304 4.016 4.320 0.000 0.000 0.219 347 A C 2.170 179.746 177.584 -0.012 0.000 1.176 347 A CA 2.104 54.135 52.037 -0.010 0.000 0.631 347 A CB -0.477 18.518 19.000 -0.008 0.000 0.814 347 A HN 0.667 nan 8.150 nan 0.000 0.446 348 Q N -0.508 119.284 119.800 -0.013 0.000 2.020 348 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 348 Q C 2.088 178.077 176.000 -0.018 0.000 0.982 348 Q CA 1.692 57.486 55.803 -0.015 0.000 0.838 348 Q CB -0.343 28.386 28.738 -0.016 0.000 0.899 348 Q HN 0.756 nan 8.270 nan 0.000 0.423 349 I N 0.217 120.775 120.570 -0.021 0.000 2.226 349 I HA -0.284 3.886 4.170 0.000 0.000 0.245 349 I C 2.531 178.634 176.117 -0.024 0.000 1.100 349 I CA 1.061 62.346 61.300 -0.026 0.000 1.374 349 I CB -0.297 37.686 38.000 -0.029 0.000 1.057 349 I HN 0.135 nan 8.210 nan 0.000 0.413 350 R N 0.643 121.131 120.500 -0.019 0.000 2.127 350 R HA -0.200 4.140 4.340 0.000 0.000 0.238 350 R C 2.324 178.614 176.300 -0.016 0.000 1.134 350 R CA 1.419 57.509 56.100 -0.017 0.000 0.975 350 R CB -0.060 30.232 30.300 -0.013 0.000 0.865 350 R HN 0.445 nan 8.270 nan 0.000 0.447 351 Q N -0.576 119.215 119.800 -0.015 0.000 2.137 351 Q HA -0.125 4.215 4.340 0.000 0.000 0.198 351 Q C 2.020 178.011 176.000 -0.016 0.000 0.960 351 Q CA 1.005 56.800 55.803 -0.014 0.000 0.847 351 Q CB 0.225 28.956 28.738 -0.012 0.000 0.915 351 Q HN 0.487 nan 8.270 nan 0.000 0.448 352 Q N 0.401 120.190 119.800 -0.019 0.000 2.135 352 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 352 Q C 2.101 178.087 176.000 -0.023 0.000 0.981 352 Q CA 1.113 56.903 55.803 -0.022 0.000 0.856 352 Q CB -0.315 28.406 28.738 -0.029 0.000 0.902 352 Q HN 0.472 nan 8.270 nan 0.000 0.425 353 I N 1.372 121.927 120.570 -0.024 0.000 2.264 353 I HA -0.255 3.915 4.170 0.000 0.000 0.248 353 I C 2.163 178.269 176.117 -0.017 0.000 1.111 353 I CA 1.080 62.366 61.300 -0.024 0.000 1.382 353 I CB -0.330 37.656 38.000 -0.024 0.000 1.060 353 I HN 0.169 nan 8.210 nan 0.000 0.418 354 E N 1.046 121.237 120.200 -0.014 0.000 2.107 354 E HA -0.188 4.162 4.350 0.000 0.000 0.191 354 E C 1.747 178.342 176.600 -0.009 0.000 0.982 354 E CA 1.144 57.538 56.400 -0.010 0.000 0.809 354 E CB -0.279 29.416 29.700 -0.009 0.000 0.756 354 E HN 0.639 nan 8.360 nan 0.000 0.459 355 E N 0.950 121.144 120.200 -0.010 0.000 2.442 355 E HA 0.195 4.545 4.350 0.000 0.000 0.195 355 E C 0.443 177.039 176.600 -0.007 0.000 1.030 355 E CA 0.056 56.451 56.400 -0.008 0.000 0.869 355 E CB 0.285 29.980 29.700 -0.009 0.000 0.857 355 E HN 0.066 nan 8.360 nan 0.000 0.505 356 A N 1.825 124.640 122.820 -0.010 0.000 2.548 356 A HA 0.041 4.361 4.320 0.000 0.000 0.247 356 A C 1.170 178.754 177.584 0.000 0.000 1.067 356 A CA 0.392 52.424 52.037 -0.008 0.000 0.757 356 A CB -0.119 18.871 19.000 -0.016 0.000 0.996 356 A HN 0.236 nan 8.150 nan 0.000 0.504 357 T N -0.618 113.940 114.554 0.006 0.000 3.105 357 T HA 0.402 4.752 4.350 0.000 0.000 0.253 357 T C 0.375 175.088 174.700 0.021 0.000 1.047 357 T CA 0.380 62.486 62.100 0.011 0.000 0.944 357 T CB -0.293 68.581 68.868 0.010 0.000 1.016 357 T HN 1.111 nan 8.240 nan 0.000 0.544 358 S N -0.251 115.466 115.700 0.028 0.000 2.546 358 S HA 0.342 4.813 4.470 0.000 0.000 0.272 358 S C -0.103 174.529 174.600 0.052 0.000 1.140 358 S CA -0.631 57.599 58.200 0.050 0.000 0.920 358 S CB 1.611 64.856 63.200 0.075 0.000 1.083 358 S HN 0.026 nan 8.310 nan 0.000 0.476 359 D N 2.328 122.766 120.400 0.062 0.000 2.104 359 D HA -0.132 4.508 4.640 0.000 0.000 0.194 359 D C 1.365 177.703 176.300 0.063 0.000 0.994 359 D CA 1.730 55.762 54.000 0.054 0.000 0.830 359 D CB -0.338 40.499 40.800 0.062 0.000 0.959 359 D HN 0.732 nan 8.370 nan 0.000 0.452 360 Y N 2.347 122.648 120.300 0.002 0.000 2.081 360 Y HA -0.241 4.309 4.550 0.001 0.000 0.280 360 Y C 1.896 177.794 175.900 -0.004 0.000 1.163 360 Y CA 1.859 59.961 58.100 0.003 0.000 1.135 360 Y CB -0.289 38.176 38.460 0.007 0.000 0.970 360 Y HN -0.055 nan 8.280 nan 0.000 0.498 361 D N -0.425 119.935 120.400 -0.066 0.000 2.117 361 D HA -0.211 4.429 4.640 0.000 0.000 0.197 361 D C 2.275 178.487 176.300 -0.146 0.000 0.987 361 D CA 1.434 55.354 54.000 -0.133 0.000 0.829 361 D CB -0.312 40.476 40.800 -0.021 0.000 0.961 361 D HN 0.368 nan 8.370 nan 0.000 0.460 362 R N 0.958 121.406 120.500 -0.086 0.000 2.097 362 R HA -0.158 4.182 4.340 0.000 0.000 0.236 362 R C 2.225 178.468 176.300 -0.095 0.000 1.135 362 R CA 1.472 57.530 56.100 -0.069 0.000 0.934 362 R CB 0.088 30.369 30.300 -0.033 0.000 0.846 362 R HN 0.130 nan 8.270 nan 0.000 0.431 363 E N 0.626 120.756 120.200 -0.116 0.000 2.085 363 E HA -0.212 4.138 4.350 0.000 0.000 0.194 363 E C 1.893 178.401 176.600 -0.154 0.000 0.994 363 E CA 0.982 57.314 56.400 -0.114 0.000 0.801 363 E CB -0.172 29.471 29.700 -0.095 0.000 0.743 363 E HN 0.244 nan 8.360 nan 0.000 0.453 364 K N 0.906 121.146 120.400 -0.267 0.000 2.097 364 K HA -0.051 4.269 4.320 0.000 0.000 0.206 364 K C 2.433 178.941 176.600 -0.153 0.000 1.049 364 K CA 0.670 56.802 56.287 -0.259 0.000 0.933 364 K CB -0.535 31.724 32.500 -0.401 0.000 0.717 364 K HN 0.197 nan 8.250 nan 0.000 0.442 365 L N 0.860 122.004 121.223 -0.133 0.000 2.027 365 L HA -0.187 4.153 4.340 0.000 0.000 0.206 365 L C 2.595 179.426 176.870 -0.064 0.000 1.074 365 L CA 1.228 56.016 54.840 -0.087 0.000 0.745 365 L CB -0.487 41.528 42.059 -0.073 0.000 0.898 365 L HN 0.199 nan 8.230 nan 0.000 0.433 366 Q N -0.039 119.724 119.800 -0.061 0.000 2.152 366 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 366 Q C 2.120 178.098 176.000 -0.036 0.000 0.985 366 Q CA 1.709 57.486 55.803 -0.042 0.000 0.863 366 Q CB -0.151 28.565 28.738 -0.037 0.000 0.904 366 Q HN 0.534 nan 8.270 nan 0.000 0.422 367 E N 0.244 120.417 120.200 -0.045 0.000 2.077 367 E HA -0.175 4.175 4.350 0.000 0.000 0.193 367 E C 2.086 178.672 176.600 -0.024 0.000 0.989 367 E CA 0.768 57.149 56.400 -0.031 0.000 0.800 367 E CB 0.015 29.693 29.700 -0.036 0.000 0.746 367 E HN 0.272 nan 8.360 nan 0.000 0.452 368 R N 0.455 120.932 120.500 -0.037 0.000 2.081 368 R HA -0.124 4.216 4.340 0.000 0.000 0.235 368 R C 2.742 179.028 176.300 -0.022 0.000 1.131 368 R CA 1.588 57.669 56.100 -0.032 0.000 0.960 368 R CB -0.724 29.548 30.300 -0.046 0.000 0.856 368 R HN 0.223 nan 8.270 nan 0.000 0.436 369 V N -1.070 118.830 119.914 -0.024 0.000 2.295 369 V HA -0.134 3.987 4.120 0.000 0.000 0.246 369 V C 2.397 178.485 176.094 -0.010 0.000 1.049 369 V CA 1.820 64.109 62.300 -0.017 0.000 1.024 369 V CB -1.173 30.639 31.823 -0.018 0.000 0.648 369 V HN 0.244 nan 8.190 nan 0.000 0.447 370 A N 0.463 123.278 122.820 -0.009 0.000 1.948 370 A HA -0.246 4.074 4.320 0.000 0.000 0.220 370 A C 2.348 179.934 177.584 0.004 0.000 1.177 370 A CA 2.472 54.507 52.037 -0.003 0.000 0.636 370 A CB -0.649 18.349 19.000 -0.003 0.000 0.815 370 A HN 0.662 nan 8.150 nan 0.000 0.449 371 K N -1.401 119.004 120.400 0.007 0.000 2.062 371 K HA 0.010 4.330 4.320 0.000 0.000 0.205 371 K C 1.825 178.435 176.600 0.017 0.000 1.051 371 K CA 1.050 57.349 56.287 0.020 0.000 0.941 371 K CB -0.205 32.313 32.500 0.031 0.000 0.719 371 K HN 0.342 nan 8.250 nan 0.000 0.440 372 L N 0.312 121.538 121.223 0.006 0.000 2.131 372 L HA 0.031 4.371 4.340 0.000 0.000 0.206 372 L C 1.934 178.806 176.870 0.004 0.000 1.087 372 L CA 1.447 56.289 54.840 0.004 0.000 0.767 372 L CB -0.370 41.685 42.059 -0.006 0.000 0.917 372 L HN 0.070 nan 8.230 nan 0.000 0.441 373 A N -1.609 121.212 122.820 0.001 0.000 2.147 373 A HA 0.249 4.569 4.320 0.000 0.000 0.211 373 A C 2.163 179.749 177.584 0.003 0.000 1.160 373 A CA 0.725 52.762 52.037 0.001 0.000 0.781 373 A CB -0.767 18.231 19.000 -0.002 0.000 0.842 373 A HN 0.417 nan 8.150 nan 0.000 0.475 374 G N -0.702 108.101 108.800 0.005 0.000 2.453 374 G HA2 0.369 4.329 3.960 0.000 0.000 0.215 374 G HA3 0.369 4.329 3.960 0.000 0.000 0.215 374 G C 1.175 176.080 174.900 0.008 0.000 1.147 374 G CA 0.683 45.786 45.100 0.006 0.000 0.802 374 G HN 1.504 nan 8.290 nan 0.000 0.535 375 G N -1.235 107.572 108.800 0.011 0.000 2.569 375 G HA2 -0.089 3.871 3.960 0.000 0.000 0.259 375 G HA3 -0.089 3.871 3.960 0.000 0.000 0.259 375 G C -0.501 174.407 174.900 0.013 0.000 1.263 375 G CA 0.033 45.140 45.100 0.012 0.000 0.928 375 G HN 1.086 nan 8.290 nan 0.000 0.572 376 V N 0.410 120.330 119.914 0.010 0.000 2.612 376 V HA 0.682 4.802 4.120 0.000 0.000 0.301 376 V C 0.643 176.740 176.094 0.005 0.000 1.059 376 V CA -0.052 62.253 62.300 0.009 0.000 0.886 376 V CB 1.245 33.074 31.823 0.010 0.000 1.007 376 V HN 2.066 nan 8.190 nan 0.000 0.426 377 A N 4.686 127.509 122.820 0.004 0.000 2.409 377 A HA 0.709 5.029 4.320 0.000 0.000 0.262 377 A C -0.404 177.182 177.584 0.002 0.000 1.113 377 A CA -0.191 51.848 52.037 0.003 0.000 0.790 377 A CB 0.665 19.666 19.000 0.002 0.000 1.046 377 A HN 0.791 nan 8.150 nan 0.000 0.496 378 V N 4.777 124.692 119.914 0.002 0.000 2.407 378 V HA 0.278 4.398 4.120 0.000 0.000 0.291 378 V C -0.235 175.860 176.094 0.001 0.000 1.018 378 V CA -0.131 62.170 62.300 0.001 0.000 0.842 378 V CB 1.230 33.053 31.823 0.000 0.000 0.996 378 V HN 0.749 nan 8.190 nan 0.000 0.426 379 I N 5.330 125.902 120.570 0.002 0.000 2.312 379 I HA 0.346 4.516 4.170 0.000 0.000 0.291 379 I C 0.307 176.425 176.117 0.002 0.000 1.031 379 I CA -0.270 61.032 61.300 0.003 0.000 1.293 379 I CB 0.853 38.856 38.000 0.004 0.000 1.403 379 I HN 0.466 nan 8.210 nan 0.000 0.484 380 K N 5.983 126.384 120.400 0.001 0.000 2.253 380 K HA 0.440 4.760 4.320 0.000 0.000 0.277 380 K C -0.852 175.748 176.600 0.000 0.000 1.053 380 K CA -0.622 55.665 56.287 -0.000 0.000 0.892 380 K CB 1.948 34.447 32.500 -0.001 0.000 1.102 380 K HN 0.315 nan 8.250 nan 0.000 0.469 381 V N 2.943 122.858 119.914 0.000 0.000 2.408 381 V HA 0.215 4.335 4.120 0.000 0.000 0.267 381 V C 0.776 176.869 176.094 -0.000 0.000 1.047 381 V CA -0.607 61.694 62.300 0.001 0.000 0.937 381 V CB 1.074 32.898 31.823 0.001 0.000 0.999 381 V HN 0.892 nan 8.190 nan 0.000 0.472 382 G N 3.383 112.182 108.800 -0.001 0.000 2.425 382 G HA2 0.762 4.722 3.960 0.000 0.000 0.302 382 G HA3 0.762 4.722 3.960 0.000 0.000 0.302 382 G C -0.383 174.517 174.900 -0.001 0.000 1.159 382 G CA 0.255 45.354 45.100 -0.001 0.000 0.865 382 G HN 1.219 nan 8.290 nan 0.000 0.515 383 A N -0.214 122.605 122.820 -0.002 0.000 2.564 383 A HA 0.774 5.094 4.320 0.000 0.000 0.291 383 A C 0.695 178.278 177.584 -0.002 0.000 1.102 383 A CA 0.352 52.388 52.037 -0.002 0.000 0.660 383 A CB 0.494 19.493 19.000 -0.002 0.000 1.283 383 A HN 1.754 nan 8.150 nan 0.000 0.430 384 A N -0.459 122.360 122.820 -0.002 0.000 1.935 384 A HA 0.452 4.772 4.320 0.000 0.000 0.214 384 A C 1.227 178.810 177.584 -0.002 0.000 1.178 384 A CA 2.234 54.270 52.037 -0.002 0.000 0.640 384 A CB -0.488 18.511 19.000 -0.002 0.000 0.825 384 A HN 2.065 nan 8.150 nan 0.000 0.447 385 T N -4.426 110.126 114.554 -0.002 0.000 2.901 385 T HA 0.472 4.822 4.350 0.000 0.000 0.293 385 T C 0.468 175.166 174.700 -0.003 0.000 1.084 385 T CA 0.069 62.168 62.100 -0.002 0.000 1.008 385 T CB 1.872 70.738 68.868 -0.002 0.000 1.170 385 T HN 0.233 nan 8.240 nan 0.000 0.509 386 E N 0.106 120.304 120.200 -0.003 0.000 2.130 386 E HA -0.166 4.184 4.350 0.000 0.000 0.196 386 E C 1.808 178.407 176.600 -0.003 0.000 0.998 386 E CA 1.683 58.082 56.400 -0.003 0.000 0.806 386 E CB -0.260 29.438 29.700 -0.003 0.000 0.738 386 E HN 0.553 nan 8.360 nan 0.000 0.459 387 V N 0.816 120.729 119.914 -0.003 0.000 2.307 387 V HA -0.225 3.895 4.120 0.000 0.000 0.245 387 V C 2.114 178.206 176.094 -0.003 0.000 1.045 387 V CA 2.157 64.456 62.300 -0.003 0.000 1.024 387 V CB -0.581 31.240 31.823 -0.003 0.000 0.651 387 V HN 0.252 nan 8.190 nan 0.000 0.449 388 E N -0.642 119.557 120.200 -0.003 0.000 2.204 388 E HA -0.167 4.183 4.350 0.000 0.000 0.194 388 E C 2.137 178.736 176.600 -0.002 0.000 0.989 388 E CA 1.006 57.405 56.400 -0.003 0.000 0.824 388 E CB -0.102 29.596 29.700 -0.002 0.000 0.756 388 E HN 0.460 nan 8.360 nan 0.000 0.477 389 M N 0.664 120.262 119.600 -0.002 0.000 2.134 389 M HA -0.117 4.363 4.480 0.000 0.000 0.262 389 M C 1.581 177.880 176.300 -0.002 0.000 1.076 389 M CA 1.266 56.565 55.300 -0.002 0.000 1.143 389 M CB 0.024 32.622 32.600 -0.002 0.000 1.346 389 M HN -0.117 nan 8.290 nan 0.000 0.421 390 K N 0.465 120.864 120.400 -0.002 0.000 2.152 390 K HA -0.197 4.123 4.320 0.000 0.000 0.206 390 K C 1.797 178.395 176.600 -0.003 0.000 1.048 390 K CA 1.342 57.627 56.287 -0.003 0.000 0.933 390 K CB -0.685 31.814 32.500 -0.003 0.000 0.721 390 K HN 0.568 nan 8.250 nan 0.000 0.447 391 E N 1.330 121.528 120.200 -0.003 0.000 2.028 391 E HA -0.175 4.175 4.350 0.000 0.000 0.191 391 E C 2.122 178.720 176.600 -0.003 0.000 0.988 391 E CA 1.096 57.494 56.400 -0.004 0.000 0.799 391 E CB 0.102 29.800 29.700 -0.004 0.000 0.755 391 E HN 0.198 nan 8.360 nan 0.000 0.447 392 K N 0.997 121.396 120.400 -0.002 0.000 2.057 392 K HA -0.201 4.120 4.320 0.000 0.000 0.207 392 K C 2.298 178.899 176.600 0.000 0.000 1.049 392 K CA 1.442 57.728 56.287 -0.001 0.000 0.931 392 K CB -0.074 32.426 32.500 -0.001 0.000 0.714 392 K HN -0.065 nan 8.250 nan 0.000 0.440 393 K N 0.243 120.643 120.400 0.000 0.000 2.044 393 K HA -0.206 4.114 4.320 0.000 0.000 0.210 393 K C 1.959 178.560 176.600 0.002 0.000 1.049 393 K CA 1.598 57.886 56.287 0.002 0.000 0.927 393 K CB -0.253 32.247 32.500 0.001 0.000 0.713 393 K HN 0.229 nan 8.250 nan 0.000 0.443 394 A N 1.272 124.092 122.820 -0.001 0.000 1.902 394 A HA -0.164 4.157 4.320 0.000 0.000 0.217 394 A C 2.137 179.720 177.584 -0.003 0.000 1.181 394 A CA 1.494 53.529 52.037 -0.004 0.000 0.623 394 A CB -0.506 18.489 19.000 -0.008 0.000 0.818 394 A HN 0.348 nan 8.150 nan 0.000 0.443 395 R N -0.763 119.736 120.500 -0.001 0.000 2.096 395 R HA -0.090 4.250 4.340 0.000 0.000 0.235 395 R C 2.051 178.355 176.300 0.007 0.000 1.127 395 R CA 1.520 57.620 56.100 0.001 0.000 0.968 395 R CB -0.420 29.880 30.300 -0.000 0.000 0.861 395 R HN 0.418 nan 8.270 nan 0.000 0.440 396 V N 0.787 120.706 119.914 0.008 0.000 2.358 396 V HA -0.215 3.906 4.120 0.000 0.000 0.246 396 V C 1.943 178.050 176.094 0.022 0.000 1.047 396 V CA 1.732 64.040 62.300 0.013 0.000 1.035 396 V CB -0.388 31.441 31.823 0.010 0.000 0.658 396 V HN 0.343 nan 8.190 nan 0.000 0.452 397 E N -0.020 120.192 120.200 0.020 0.000 2.038 397 E HA -0.259 4.091 4.350 0.000 0.000 0.195 397 E C 2.051 178.680 176.600 0.048 0.000 1.000 397 E CA 1.680 58.099 56.400 0.032 0.000 0.803 397 E CB -0.183 29.527 29.700 0.018 0.000 0.750 397 E HN 0.570 nan 8.360 nan 0.000 0.448 398 D N -0.101 120.312 120.400 0.022 0.000 2.117 398 D HA -0.135 4.505 4.640 0.000 0.000 0.197 398 D C 1.839 178.174 176.300 0.059 0.000 0.987 398 D CA 1.263 55.274 54.000 0.019 0.000 0.829 398 D CB -0.179 40.615 40.800 -0.010 0.000 0.961 398 D HN 0.178 nan 8.370 nan 0.000 0.460 399 A N 0.590 123.436 122.820 0.043 0.000 1.969 399 A HA -0.112 4.208 4.320 0.000 0.000 0.218 399 A C 2.136 179.752 177.584 0.053 0.000 1.169 399 A CA 0.797 52.859 52.037 0.041 0.000 0.635 399 A CB -0.475 18.539 19.000 0.024 0.000 0.810 399 A HN 0.235 nan 8.150 nan 0.000 0.445 400 L N -1.027 120.232 121.223 0.060 0.000 2.044 400 L HA -0.121 4.219 4.340 0.000 0.000 0.205 400 L C 2.357 179.270 176.870 0.070 0.000 1.075 400 L CA 2.503 57.374 54.840 0.051 0.000 0.747 400 L CB -0.860 41.225 42.059 0.043 0.000 0.903 400 L HN 0.586 nan 8.230 nan 0.000 0.435 401 H N -0.063 119.007 119.070 0.000 0.000 2.319 401 H HA -0.186 4.370 4.556 0.000 0.000 0.297 401 H C 1.924 177.254 175.328 0.003 0.000 1.097 401 H CA 1.920 57.969 56.048 0.001 0.000 1.285 401 H CB 0.088 29.850 29.762 0.000 0.000 1.368 401 H HN 0.500 nan 8.280 nan 0.000 0.495 402 A N -0.146 122.789 122.820 0.190 0.000 1.877 402 A HA -0.150 4.171 4.320 0.000 0.000 0.216 402 A C 2.710 180.316 177.584 0.037 0.000 1.186 402 A CA 2.128 54.234 52.037 0.115 0.000 0.620 402 A CB -1.024 18.029 19.000 0.088 0.000 0.822 402 A HN 0.520 nan 8.150 nan 0.000 0.443 403 T N -0.567 114.002 114.554 0.025 0.000 2.746 403 T HA -0.144 4.206 4.350 0.000 0.000 0.267 403 T C 2.175 176.866 174.700 -0.015 0.000 1.039 403 T CA 1.387 63.491 62.100 0.006 0.000 1.142 403 T CB -0.265 68.608 68.868 0.009 0.000 0.866 403 T HN 0.307 nan 8.240 nan 0.000 0.444 404 R N 1.594 122.070 120.500 -0.040 0.000 2.080 404 R HA 0.012 4.352 4.340 0.000 0.000 0.236 404 R C 2.597 178.854 176.300 -0.072 0.000 1.137 404 R CA 2.005 58.064 56.100 -0.069 0.000 0.943 404 R CB -1.257 28.969 30.300 -0.124 0.000 0.846 404 R HN 0.424 nan 8.270 nan 0.000 0.431 405 A N 0.356 123.123 122.820 -0.089 0.000 1.908 405 A HA -0.133 4.187 4.320 0.000 0.000 0.218 405 A C 2.380 179.952 177.584 -0.020 0.000 1.181 405 A CA 2.272 54.277 52.037 -0.055 0.000 0.627 405 A CB -0.836 18.148 19.000 -0.027 0.000 0.818 405 A HN 0.456 nan 8.150 nan 0.000 0.445 406 A N -0.858 121.957 122.820 -0.008 0.000 1.933 406 A HA 0.034 4.354 4.320 0.000 0.000 0.218 406 A C 2.212 179.793 177.584 -0.004 0.000 1.175 406 A CA 1.664 53.701 52.037 0.000 0.000 0.628 406 A CB -0.804 18.200 19.000 0.006 0.000 0.814 406 A HN 0.385 nan 8.150 nan 0.000 0.444 407 V N 0.129 120.037 119.914 -0.010 0.000 2.427 407 V HA -0.252 3.868 4.120 0.000 0.000 0.248 407 V C 2.371 178.460 176.094 -0.009 0.000 1.051 407 V CA 2.282 64.576 62.300 -0.009 0.000 1.048 407 V CB -0.710 31.105 31.823 -0.013 0.000 0.666 407 V HN 0.665 nan 8.190 nan 0.000 0.456 408 E N -0.358 119.833 120.200 -0.014 0.000 2.106 408 E HA -0.165 4.185 4.350 0.000 0.000 0.192 408 E C 1.556 178.154 176.600 -0.004 0.000 0.984 408 E CA 1.342 57.736 56.400 -0.011 0.000 0.806 408 E CB 0.046 29.736 29.700 -0.016 0.000 0.750 408 E HN 0.665 nan 8.360 nan 0.000 0.458 409 E N -1.224 118.975 120.200 -0.002 0.000 2.712 409 E HA 0.212 4.562 4.350 0.000 0.000 0.221 409 E C 0.209 176.812 176.600 0.005 0.000 0.943 409 E CA 0.126 56.528 56.400 0.002 0.000 1.259 409 E CB 1.732 31.435 29.700 0.004 0.000 1.167 409 E HN 0.207 nan 8.360 nan 0.000 0.569 410 G N 1.231 110.034 108.800 0.005 0.000 2.627 410 G HA2 -0.172 3.788 3.960 0.000 0.000 0.214 410 G HA3 -0.172 3.788 3.960 0.000 0.000 0.214 410 G C -0.476 174.431 174.900 0.010 0.000 1.331 410 G CA -0.509 44.595 45.100 0.007 0.000 0.891 410 G HN 0.515 nan 8.290 nan 0.000 0.539 411 V N -2.599 117.322 119.914 0.012 0.000 2.962 411 V HA 0.976 5.096 4.120 0.000 0.000 0.313 411 V C 0.577 176.680 176.094 0.016 0.000 1.099 411 V CA 0.016 62.324 62.300 0.014 0.000 0.971 411 V CB 1.249 33.080 31.823 0.014 0.000 1.028 411 V HN 2.413 nan 8.190 nan 0.000 0.430 412 V N -0.489 119.436 119.914 0.018 0.000 3.141 412 V HA 1.016 5.137 4.120 0.000 0.000 0.312 412 V C 0.551 176.657 176.094 0.020 0.000 1.157 412 V CA -0.685 61.627 62.300 0.020 0.000 1.041 412 V CB 1.293 33.129 31.823 0.021 0.000 1.071 412 V HN 2.043 nan 8.190 nan 0.000 0.441 413 A N 0.845 123.680 122.820 0.024 0.000 2.565 413 A HA 0.604 4.924 4.320 0.000 0.000 0.237 413 A C 0.831 178.427 177.584 0.020 0.000 1.053 413 A CA 0.747 52.798 52.037 0.023 0.000 0.755 413 A CB -0.577 18.442 19.000 0.031 0.000 0.980 413 A HN 1.953 nan 8.150 nan 0.000 0.506 414 G N 0.180 108.988 108.800 0.013 0.000 2.606 414 G HA2 0.550 4.510 3.960 0.000 0.000 0.262 414 G HA3 0.550 4.510 3.960 0.000 0.000 0.262 414 G C 1.066 175.974 174.900 0.013 0.000 1.394 414 G CA -0.130 44.977 45.100 0.012 0.000 1.044 414 G HN 2.246 nan 8.290 nan 0.000 0.553 415 G N -2.035 106.772 108.800 0.011 0.000 2.225 415 G HA2 0.208 4.168 3.960 0.000 0.000 0.267 415 G HA3 0.208 4.168 3.960 0.000 0.000 0.267 415 G C 1.524 176.443 174.900 0.032 0.000 1.024 415 G CA 1.257 46.369 45.100 0.020 0.000 0.784 415 G HN 2.490 nan 8.290 nan 0.000 0.507 416 G N -2.502 106.314 108.800 0.027 0.000 2.205 416 G HA2 -0.151 3.810 3.960 0.000 0.000 0.261 416 G HA3 -0.151 3.810 3.960 0.000 0.000 0.261 416 G C 1.964 176.884 174.900 0.033 0.000 0.980 416 G CA 1.914 47.032 45.100 0.029 0.000 0.632 416 G HN 2.169 nan 8.290 nan 0.000 0.533 417 V N 0.023 119.959 119.914 0.036 0.000 2.453 417 V HA 0.303 4.423 4.120 0.000 0.000 0.247 417 V C 2.890 179.008 176.094 0.041 0.000 1.048 417 V CA 2.410 64.735 62.300 0.043 0.000 1.049 417 V CB -0.741 31.110 31.823 0.048 0.000 0.672 417 V HN 1.550 nan 8.190 nan 0.000 0.457 418 A N 0.678 123.518 122.820 0.034 0.000 1.884 418 A HA -0.213 4.107 4.320 0.000 0.000 0.219 418 A C 2.273 179.875 177.584 0.029 0.000 1.197 418 A CA 2.617 54.673 52.037 0.031 0.000 0.637 418 A CB -0.932 18.084 19.000 0.026 0.000 0.827 418 A HN 0.628 nan 8.150 nan 0.000 0.450 419 L N -1.092 120.147 121.223 0.027 0.000 2.046 419 L HA -0.157 4.183 4.340 0.000 0.000 0.208 419 L C 2.555 179.441 176.870 0.025 0.000 1.077 419 L CA 1.224 56.078 54.840 0.024 0.000 0.747 419 L CB -0.403 41.670 42.059 0.023 0.000 0.896 419 L HN 0.408 nan 8.230 nan 0.000 0.432 420 I N -0.847 119.742 120.570 0.030 0.000 2.286 420 I HA -0.278 3.892 4.170 0.000 0.000 0.248 420 I C 2.758 178.896 176.117 0.035 0.000 1.115 420 I CA 0.905 62.225 61.300 0.033 0.000 1.392 420 I CB -0.139 37.885 38.000 0.040 0.000 1.065 420 I HN 0.229 nan 8.210 nan 0.000 0.418 421 R N 0.088 120.611 120.500 0.039 0.000 2.066 421 R HA -0.072 4.268 4.340 0.000 0.000 0.232 421 R C 2.248 178.565 176.300 0.029 0.000 1.131 421 R CA 1.043 57.167 56.100 0.039 0.000 0.955 421 R CB -1.033 29.293 30.300 0.043 0.000 0.851 421 R HN 0.229 nan 8.270 nan 0.000 0.432 422 V N 1.413 121.342 119.914 0.025 0.000 2.287 422 V HA -0.279 3.841 4.120 0.000 0.000 0.248 422 V C 2.529 178.633 176.094 0.016 0.000 1.053 422 V CA 2.033 64.344 62.300 0.019 0.000 1.027 422 V CB -0.953 30.879 31.823 0.016 0.000 0.646 422 V HN 0.347 nan 8.190 nan 0.000 0.447 423 A N 0.692 123.523 122.820 0.018 0.000 1.917 423 A HA -0.245 4.075 4.320 0.000 0.000 0.219 423 A C 2.476 180.069 177.584 0.015 0.000 1.182 423 A CA 2.548 54.595 52.037 0.015 0.000 0.633 423 A CB -0.775 18.234 19.000 0.016 0.000 0.819 423 A HN 0.727 nan 8.150 nan 0.000 0.448 424 S N -0.750 114.961 115.700 0.018 0.000 2.489 424 S HA -0.022 4.448 4.470 0.000 0.000 0.228 424 S C 1.650 176.258 174.600 0.013 0.000 0.995 424 S CA 1.144 59.354 58.200 0.017 0.000 0.934 424 S CB -0.179 63.034 63.200 0.021 0.000 0.771 424 S HN 0.596 nan 8.310 nan 0.000 0.522 425 K N 0.791 121.199 120.400 0.014 0.000 2.288 425 K HA 0.238 4.558 4.320 0.000 0.000 0.201 425 K C 1.080 177.685 176.600 0.008 0.000 1.048 425 K CA 0.648 56.941 56.287 0.011 0.000 0.956 425 K CB -0.172 32.335 32.500 0.012 0.000 0.746 425 K HN 0.425 nan 8.250 nan 0.000 0.461 426 L N -0.200 121.028 121.223 0.008 0.000 2.700 426 L HA 0.209 4.549 4.340 0.000 0.000 0.234 426 L C 1.817 178.690 176.870 0.006 0.000 1.156 426 L CA -0.236 54.608 54.840 0.006 0.000 0.946 426 L CB -0.017 42.045 42.059 0.006 0.000 1.216 426 L HN 0.051 nan 8.230 nan 0.000 0.493 427 A N 0.277 123.100 122.820 0.006 0.000 2.024 427 A HA -0.210 4.110 4.320 0.000 0.000 0.220 427 A C 1.693 179.279 177.584 0.004 0.000 1.164 427 A CA 1.749 53.789 52.037 0.005 0.000 0.643 427 A CB -0.233 18.770 19.000 0.005 0.000 0.806 427 A HN 0.343 nan 8.150 nan 0.000 0.451 428 D N -1.076 119.326 120.400 0.003 0.000 2.355 428 D HA 0.102 4.742 4.640 0.000 0.000 0.218 428 D C 0.423 176.724 176.300 0.002 0.000 1.004 428 D CA -0.077 53.925 54.000 0.002 0.000 0.880 428 D CB -0.198 40.603 40.800 0.002 0.000 0.911 428 D HN 0.360 nan 8.370 nan 0.000 0.528 429 L N 1.639 122.863 121.223 0.002 0.000 2.490 429 L HA 0.101 4.441 4.340 0.000 0.000 0.274 429 L C 0.130 177.001 176.870 0.002 0.000 1.201 429 L CA 0.576 55.417 54.840 0.002 0.000 0.869 429 L CB 0.221 42.281 42.059 0.002 0.000 1.123 429 L HN -0.241 nan 8.230 nan 0.000 0.484 430 R N 2.847 123.348 120.500 0.001 0.000 2.867 430 R HA 0.733 5.073 4.340 0.000 0.000 0.268 430 R C -0.153 176.147 176.300 0.001 0.000 1.014 430 R CA -0.298 55.802 56.100 0.001 0.000 0.946 430 R CB 1.429 31.729 30.300 0.001 0.000 1.208 430 R HN 0.823 nan 8.270 nan 0.000 0.477 431 G N -0.375 108.426 108.800 0.001 0.000 3.122 431 G HA2 0.228 4.188 3.960 0.000 0.000 0.180 431 G HA3 0.228 4.188 3.960 0.000 0.000 0.180 431 G C -0.094 174.806 174.900 0.001 0.000 1.279 431 G CA -0.223 44.877 45.100 0.001 0.000 0.987 431 G HN 0.395 nan 8.290 nan 0.000 0.589 432 Q N -0.331 119.469 119.800 0.001 0.000 2.424 432 Q HA 0.172 4.512 4.340 0.000 0.000 0.204 432 Q C 0.007 176.007 176.000 0.001 0.000 0.933 432 Q CA 0.613 56.417 55.803 0.001 0.000 0.929 432 Q CB 0.191 28.930 28.738 0.001 0.000 1.037 432 Q HN 0.594 nan 8.270 nan 0.000 0.511 433 N N -2.820 115.881 118.700 0.001 0.000 3.308 433 N HA 0.165 4.905 4.740 0.000 0.000 0.276 433 N C 0.237 175.748 175.510 0.002 0.000 1.533 433 N CA 0.098 53.148 53.050 0.001 0.000 0.878 433 N CB 0.093 38.581 38.487 0.002 0.000 1.566 433 N HN -0.164 nan 8.380 nan 0.000 0.546 434 E N -0.334 119.867 120.200 0.002 0.000 2.106 434 E HA -0.161 4.189 4.350 0.000 0.000 0.192 434 E C 0.876 177.477 176.600 0.002 0.000 0.984 434 E CA 1.932 58.333 56.400 0.002 0.000 0.806 434 E CB -1.093 28.608 29.700 0.001 0.000 0.750 434 E HN 0.648 nan 8.360 nan 0.000 0.458 435 D N 0.161 120.562 120.400 0.002 0.000 2.144 435 D HA -0.128 4.513 4.640 0.000 0.000 0.199 435 D C 2.127 178.429 176.300 0.003 0.000 0.984 435 D CA 1.294 55.296 54.000 0.003 0.000 0.834 435 D CB -0.268 40.534 40.800 0.004 0.000 0.955 435 D HN 0.582 nan 8.370 nan 0.000 0.465 436 Q N 0.047 119.849 119.800 0.003 0.000 2.167 436 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 436 Q C 1.699 177.701 176.000 0.002 0.000 0.970 436 Q CA 0.634 56.438 55.803 0.002 0.000 0.855 436 Q CB 0.045 28.784 28.738 0.002 0.000 0.911 436 Q HN 0.237 nan 8.270 nan 0.000 0.438 437 N N 0.058 118.760 118.700 0.002 0.000 2.188 437 N HA -0.109 4.632 4.740 0.000 0.000 0.184 437 N C 1.854 177.366 175.510 0.003 0.000 1.018 437 N CA 0.872 53.923 53.050 0.002 0.000 0.858 437 N CB -0.275 38.213 38.487 0.002 0.000 0.989 437 N HN 0.032 nan 8.380 nan 0.000 0.426 438 V N 1.040 120.956 119.914 0.003 0.000 2.332 438 V HA -0.175 3.945 4.120 0.000 0.000 0.248 438 V C 2.449 178.546 176.094 0.004 0.000 1.055 438 V CA 2.046 64.348 62.300 0.003 0.000 1.038 438 V CB -1.289 30.536 31.823 0.004 0.000 0.651 438 V HN 0.339 nan 8.190 nan 0.000 0.450 439 G N -0.034 108.769 108.800 0.004 0.000 2.476 439 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 439 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 439 G C 1.585 176.488 174.900 0.004 0.000 1.164 439 G CA 1.323 46.426 45.100 0.004 0.000 0.768 439 G HN 0.487 nan 8.290 nan 0.000 0.560 440 I N 0.405 120.977 120.570 0.003 0.000 2.163 440 I HA -0.161 4.009 4.170 0.000 0.000 0.243 440 I C 2.730 178.849 176.117 0.004 0.000 1.085 440 I CA 1.204 62.506 61.300 0.003 0.000 1.347 440 I CB -0.056 37.946 38.000 0.002 0.000 1.044 440 I HN -0.012 nan 8.210 nan 0.000 0.408 441 K N 0.387 120.790 120.400 0.004 0.000 2.097 441 K HA -0.075 4.245 4.320 0.000 0.000 0.206 441 K C 2.136 178.739 176.600 0.006 0.000 1.049 441 K CA 0.977 57.267 56.287 0.005 0.000 0.933 441 K CB -0.788 31.714 32.500 0.004 0.000 0.717 441 K HN 0.209 nan 8.250 nan 0.000 0.442 442 V N 1.653 121.571 119.914 0.006 0.000 2.282 442 V HA -0.298 3.822 4.120 0.000 0.000 0.249 442 V C 2.438 178.536 176.094 0.007 0.000 1.057 442 V CA 2.249 64.553 62.300 0.007 0.000 1.032 442 V CB -0.753 31.074 31.823 0.007 0.000 0.645 442 V HN 0.336 nan 8.190 nan 0.000 0.447 443 A N -0.613 122.211 122.820 0.007 0.000 1.898 443 A HA -0.020 4.300 4.320 0.000 0.000 0.214 443 A C 2.145 179.734 177.584 0.008 0.000 1.183 443 A CA 1.243 53.285 52.037 0.007 0.000 0.622 443 A CB -0.411 18.592 19.000 0.005 0.000 0.824 443 A HN 0.503 nan 8.150 nan 0.000 0.444 444 L N -1.086 120.142 121.223 0.007 0.000 2.079 444 L HA -0.178 4.162 4.340 0.000 0.000 0.210 444 L C 2.766 179.642 176.870 0.010 0.000 1.081 444 L CA 1.680 56.526 54.840 0.009 0.000 0.752 444 L CB -0.560 41.504 42.059 0.008 0.000 0.896 444 L HN 0.366 nan 8.230 nan 0.000 0.433 445 R N 0.145 120.650 120.500 0.009 0.000 2.096 445 R HA -0.120 4.220 4.340 0.000 0.000 0.235 445 R C 2.410 178.716 176.300 0.010 0.000 1.127 445 R CA 1.268 57.373 56.100 0.009 0.000 0.968 445 R CB -0.235 30.069 30.300 0.008 0.000 0.861 445 R HN 0.371 nan 8.270 nan 0.000 0.440 446 A N 0.293 123.119 122.820 0.011 0.000 2.015 446 A HA -0.150 4.170 4.320 0.000 0.000 0.219 446 A C 2.019 179.611 177.584 0.014 0.000 1.163 446 A CA 1.177 53.222 52.037 0.012 0.000 0.646 446 A CB -0.317 18.690 19.000 0.013 0.000 0.806 446 A HN 0.275 nan 8.150 nan 0.000 0.448 447 M N -0.521 119.088 119.600 0.014 0.000 2.374 447 M HA -0.120 4.360 4.480 0.000 0.000 0.264 447 M C 1.541 177.851 176.300 0.017 0.000 1.067 447 M CA 1.112 56.421 55.300 0.016 0.000 1.103 447 M CB -0.253 32.356 32.600 0.015 0.000 1.402 447 M HN 0.465 nan 8.290 nan 0.000 0.444 448 E N 0.296 120.505 120.200 0.016 0.000 2.358 448 E HA -0.056 4.294 4.350 0.000 0.000 0.195 448 E C 2.048 178.656 176.600 0.013 0.000 1.010 448 E CA 0.694 57.104 56.400 0.015 0.000 0.856 448 E CB -0.054 29.654 29.700 0.013 0.000 0.795 448 E HN 0.509 nan 8.360 nan 0.000 0.504 449 A N 2.273 125.101 122.820 0.013 0.000 1.902 449 A HA -0.098 4.222 4.320 0.000 0.000 0.217 449 A C -0.296 177.295 177.584 0.012 0.000 1.181 449 A CA 1.037 53.080 52.037 0.011 0.000 0.623 449 A CB -1.220 17.787 19.000 0.011 0.000 0.818 449 A HN 0.135 nan 8.150 nan 0.000 0.443 450 P HA -0.152 nan 4.420 nan 0.000 0.214 450 P C 1.823 179.134 177.300 0.018 0.000 1.162 450 P CA 0.860 63.971 63.100 0.017 0.000 0.879 450 P CB -0.148 31.564 31.700 0.020 0.000 0.786 451 L N -0.506 120.729 121.223 0.020 0.000 2.021 451 L HA -0.250 4.091 4.340 0.000 0.000 0.215 451 L C 2.418 179.292 176.870 0.007 0.000 1.074 451 L CA 1.888 56.741 54.840 0.021 0.000 0.760 451 L CB -0.299 41.774 42.059 0.024 0.000 0.889 451 L HN -0.149 nan 8.230 nan 0.000 0.433 452 R N -0.989 119.512 120.500 0.001 0.000 2.115 452 R HA -0.199 4.141 4.340 0.000 0.000 0.230 452 R C 2.272 178.568 176.300 -0.006 0.000 1.111 452 R CA 1.448 57.541 56.100 -0.010 0.000 0.976 452 R CB -0.225 30.070 30.300 -0.007 0.000 0.870 452 R HN 0.413 nan 8.270 nan 0.000 0.445 453 Q N 1.003 120.804 119.800 0.003 0.000 2.187 453 Q HA -0.015 4.326 4.340 0.000 0.000 0.199 453 Q C 1.761 177.767 176.000 0.009 0.000 0.957 453 Q CA 1.222 57.027 55.803 0.005 0.000 0.857 453 Q CB -0.010 28.732 28.738 0.007 0.000 0.929 453 Q HN 0.295 nan 8.270 nan 0.000 0.453 454 I N -0.755 119.825 120.570 0.016 0.000 2.163 454 I HA -0.274 3.897 4.170 0.000 0.000 0.243 454 I C 1.948 178.088 176.117 0.038 0.000 1.085 454 I CA 0.947 62.264 61.300 0.029 0.000 1.347 454 I CB -0.211 37.814 38.000 0.041 0.000 1.044 454 I HN 0.058 nan 8.210 nan 0.000 0.408 455 V N 0.353 120.278 119.914 0.019 0.000 2.358 455 V HA -0.256 3.865 4.120 0.000 0.000 0.246 455 V C 2.319 178.410 176.094 -0.005 0.000 1.047 455 V CA 1.506 63.801 62.300 -0.007 0.000 1.035 455 V CB -0.466 31.288 31.823 -0.116 0.000 0.658 455 V HN 0.349 nan 8.190 nan 0.000 0.452 456 L N 0.705 121.924 121.223 -0.008 0.000 2.083 456 L HA -0.111 4.230 4.340 0.000 0.000 0.209 456 L C 2.129 179.002 176.870 0.004 0.000 1.083 456 L CA 1.837 56.674 54.840 -0.005 0.000 0.752 456 L CB -0.832 41.224 42.059 -0.005 0.000 0.899 456 L HN 0.300 nan 8.230 nan 0.000 0.433 457 N N -1.113 117.593 118.700 0.010 0.000 2.223 457 N HA -0.157 4.583 4.740 0.000 0.000 0.185 457 N C 1.799 177.318 175.510 0.015 0.000 1.016 457 N CA 1.576 54.632 53.050 0.011 0.000 0.863 457 N CB -0.720 37.773 38.487 0.010 0.000 0.983 457 N HN 0.425 nan 8.380 nan 0.000 0.429 458 C N -0.757 118.559 119.300 0.028 0.000 2.437 458 C HA 0.182 4.642 4.460 0.000 0.000 0.283 458 C C 1.769 176.776 174.990 0.028 0.000 1.424 458 C CA 0.578 59.618 59.018 0.037 0.000 1.782 458 C CB -1.204 26.587 27.740 0.085 0.000 1.833 458 C HN 0.637 nan 8.230 nan 0.000 0.532 459 G N 0.333 109.143 108.800 0.017 0.000 2.141 459 G HA2 -0.157 3.803 3.960 0.000 0.000 0.242 459 G HA3 -0.157 3.803 3.960 0.000 0.000 0.242 459 G C -0.223 174.683 174.900 0.010 0.000 0.982 459 G CA 0.144 45.251 45.100 0.012 0.000 0.662 459 G HN 0.483 nan 8.290 nan 0.000 0.527 460 E N 0.371 120.574 120.200 0.005 0.000 2.254 460 E HA 0.446 4.797 4.350 0.000 0.000 0.258 460 E C 0.224 176.801 176.600 -0.039 0.000 1.033 460 E CA -0.684 55.706 56.400 -0.016 0.000 0.893 460 E CB 0.604 30.286 29.700 -0.030 0.000 1.204 460 E HN 0.510 nan 8.360 nan 0.000 0.425 461 E N 1.981 122.152 120.200 -0.048 0.000 2.052 461 E HA 0.108 4.458 4.350 0.000 0.000 0.283 461 E C -1.681 174.879 176.600 -0.066 0.000 1.071 461 E CA -1.617 54.757 56.400 -0.043 0.000 0.851 461 E CB 0.746 30.430 29.700 -0.025 0.000 1.066 461 E HN 0.115 nan 8.360 nan 0.000 0.396 462 P HA -0.227 nan 4.420 nan 0.000 0.216 462 P C 1.225 178.497 177.300 -0.047 0.000 1.157 462 P CA 1.269 64.334 63.100 -0.058 0.000 0.880 462 P CB 0.288 31.969 31.700 -0.032 0.000 0.791 463 S N -1.311 114.371 115.700 -0.029 0.000 2.402 463 S HA -0.073 4.398 4.470 0.000 0.000 0.229 463 S C 1.927 176.517 174.600 -0.016 0.000 1.021 463 S CA 0.849 59.039 58.200 -0.017 0.000 0.974 463 S CB -0.872 62.322 63.200 -0.010 0.000 0.800 463 S HN -0.062 nan 8.310 nan 0.000 0.484 464 V N 1.014 120.915 119.914 -0.021 0.000 2.323 464 V HA -0.082 4.038 4.120 0.000 0.000 0.244 464 V C 2.256 178.350 176.094 0.001 0.000 1.041 464 V CA 1.285 63.581 62.300 -0.007 0.000 1.025 464 V CB -0.528 31.293 31.823 -0.003 0.000 0.656 464 V HN 0.320 nan 8.190 nan 0.000 0.451 465 V N 0.438 120.320 119.914 -0.053 0.000 2.295 465 V HA -0.236 3.884 4.120 0.000 0.000 0.246 465 V C 2.728 178.824 176.094 0.003 0.000 1.049 465 V CA 1.973 64.230 62.300 -0.071 0.000 1.024 465 V CB -1.177 30.397 31.823 -0.415 0.000 0.648 465 V HN 0.546 nan 8.190 nan 0.000 0.447 466 A N 0.421 123.230 122.820 -0.019 0.000 1.940 466 A HA -0.313 4.007 4.320 0.000 0.000 0.219 466 A C 2.063 179.666 177.584 0.032 0.000 1.176 466 A CA 2.474 54.518 52.037 0.012 0.000 0.631 466 A CB -0.887 18.114 19.000 0.001 0.000 0.814 466 A HN 0.630 nan 8.150 nan 0.000 0.446 467 N N -0.983 117.729 118.700 0.021 0.000 2.188 467 N HA -0.098 4.642 4.740 0.000 0.000 0.184 467 N C 1.645 177.170 175.510 0.025 0.000 1.018 467 N CA 2.054 55.115 53.050 0.018 0.000 0.858 467 N CB -0.240 38.251 38.487 0.006 0.000 0.989 467 N HN 0.390 nan 8.380 nan 0.000 0.426 468 T N -0.608 113.965 114.554 0.031 0.000 2.770 468 T HA -0.042 4.308 4.350 0.000 0.000 0.263 468 T C 1.938 176.708 174.700 0.117 0.000 1.039 468 T CA 1.119 63.221 62.100 0.002 0.000 1.142 468 T CB -0.382 68.400 68.868 -0.144 0.000 0.868 468 T HN -0.001 nan 8.240 nan 0.000 0.435 469 V N 1.868 121.888 119.914 0.176 0.000 2.332 469 V HA -0.214 3.906 4.120 0.000 0.000 0.248 469 V C 2.453 178.659 176.094 0.187 0.000 1.055 469 V CA 1.612 64.046 62.300 0.222 0.000 1.038 469 V CB -0.520 31.396 31.823 0.157 0.000 0.651 469 V HN 0.479 nan 8.190 nan 0.000 0.450 470 K N 0.127 120.590 120.400 0.106 0.000 2.211 470 K HA -0.067 4.253 4.320 0.000 0.000 0.203 470 K C 2.075 178.708 176.600 0.056 0.000 1.050 470 K CA 1.292 57.622 56.287 0.071 0.000 0.945 470 K CB -0.415 32.111 32.500 0.043 0.000 0.732 470 K HN 0.579 nan 8.250 nan 0.000 0.451 471 G N 0.796 109.624 108.800 0.047 0.000 2.712 471 G HA2 0.016 3.976 3.960 0.000 0.000 0.212 471 G HA3 0.016 3.976 3.960 0.000 0.000 0.212 471 G C 0.667 175.546 174.900 -0.036 0.000 1.142 471 G CA 0.318 45.417 45.100 -0.001 0.000 0.789 471 G HN 0.316 nan 8.290 nan 0.000 0.535 472 G N -0.204 108.601 108.800 0.007 0.000 2.606 472 G HA2 0.546 4.506 3.960 0.000 0.000 0.262 472 G HA3 0.546 4.506 3.960 0.000 0.000 0.262 472 G C -0.863 174.047 174.900 0.017 0.000 1.394 472 G CA -0.069 44.963 45.100 -0.113 0.000 1.044 472 G HN 0.328 nan 8.290 nan 0.000 0.553 473 D N -3.614 116.801 120.400 0.025 0.000 2.677 473 D HA 0.559 5.199 4.640 0.000 0.000 0.298 473 D C 0.683 177.042 176.300 0.097 0.000 1.250 473 D CA 0.249 54.288 54.000 0.065 0.000 0.888 473 D CB 0.420 41.232 40.800 0.021 0.000 1.397 473 D HN 1.403 nan 8.370 nan 0.000 0.461 474 G N 0.297 109.142 108.800 0.074 0.000 2.611 474 G HA2 -0.382 3.578 3.960 0.000 0.000 0.301 474 G HA3 -0.382 3.578 3.960 0.000 0.000 0.301 474 G C 0.277 175.238 174.900 0.101 0.000 1.233 474 G CA 0.570 45.714 45.100 0.073 0.000 0.993 474 G HN 0.745 nan 8.290 nan 0.000 0.553 475 N N -0.166 118.597 118.700 0.105 0.000 2.314 475 N HA 0.235 4.976 4.740 0.000 0.000 0.200 475 N C 0.298 175.892 175.510 0.140 0.000 1.135 475 N CA -0.103 53.008 53.050 0.100 0.000 0.835 475 N CB 0.203 38.733 38.487 0.071 0.000 0.989 475 N HN 0.477 nan 8.380 nan 0.000 0.478 476 Y N 1.564 121.897 120.300 0.056 0.000 2.632 476 Y HA 0.275 4.826 4.550 0.000 0.000 0.329 476 Y C 0.737 176.709 175.900 0.120 0.000 1.174 476 Y CA 0.334 58.483 58.100 0.082 0.000 1.469 476 Y CB 0.031 38.529 38.460 0.063 0.000 1.242 476 Y HN 0.025 nan 8.280 nan 0.000 0.540 477 G N 4.036 112.638 108.800 -0.331 0.000 2.634 477 G HA2 0.241 4.201 3.960 0.000 0.000 0.309 477 G HA3 0.241 4.201 3.960 0.000 0.000 0.309 477 G C -2.450 172.376 174.900 -0.123 0.000 1.299 477 G CA -0.937 44.065 45.100 -0.164 0.000 0.798 477 G HN 0.502 nan 8.290 nan 0.000 0.490 478 Y N 1.579 121.760 120.300 -0.198 0.000 2.328 478 Y HA 0.589 5.139 4.550 0.000 0.000 0.337 478 Y C -0.130 175.629 175.900 -0.235 0.000 0.966 478 Y CA -1.379 56.520 58.100 -0.335 0.000 1.136 478 Y CB 1.534 39.786 38.460 -0.348 0.000 1.170 478 Y HN 0.421 nan 8.280 nan 0.000 0.470 479 N N 4.780 123.069 118.700 -0.685 0.000 2.469 479 N HA 0.189 4.929 4.740 0.000 0.000 0.239 479 N C 0.373 175.451 175.510 -0.720 0.000 1.053 479 N CA 0.497 53.238 53.050 -0.515 0.000 0.937 479 N CB 1.299 39.578 38.487 -0.347 0.000 1.163 479 N HN 0.880 nan 8.380 nan 0.000 0.509 480 A N 3.467 126.015 122.820 -0.453 0.000 2.067 480 A HA 0.031 4.351 4.320 0.000 0.000 0.219 480 A C 1.965 179.425 177.584 -0.207 0.000 1.158 480 A CA 1.412 53.271 52.037 -0.296 0.000 0.661 480 A CB -0.318 18.654 19.000 -0.048 0.000 0.801 480 A HN 0.691 nan 8.150 nan 0.000 0.452 481 A N -0.353 122.355 122.820 -0.187 0.000 1.929 481 A HA -0.006 4.314 4.320 0.000 0.000 0.216 481 A C 2.255 179.754 177.584 -0.142 0.000 1.176 481 A CA 2.121 54.081 52.037 -0.128 0.000 0.628 481 A CB -0.755 18.187 19.000 -0.096 0.000 0.816 481 A HN 0.693 nan 8.150 nan 0.000 0.444 482 T N -3.745 110.689 114.554 -0.199 0.000 3.001 482 T HA 0.245 4.595 4.350 0.000 0.000 0.251 482 T C 0.213 174.787 174.700 -0.209 0.000 1.040 482 T CA 0.561 62.561 62.100 -0.166 0.000 0.985 482 T CB -0.188 68.591 68.868 -0.149 0.000 1.011 482 T HN 0.537 nan 8.240 nan 0.000 0.509 483 E N 1.411 121.392 120.200 -0.366 0.000 2.320 483 E HA -0.130 4.220 4.350 0.000 0.000 0.234 483 E C -0.883 175.493 176.600 -0.373 0.000 1.183 483 E CA 0.408 56.548 56.400 -0.433 0.000 0.713 483 E CB -0.988 28.655 29.700 -0.095 0.000 1.226 483 E HN 0.629 nan 8.360 nan 0.000 0.382 484 E N -0.261 119.632 120.200 -0.512 0.000 2.317 484 E HA 0.366 4.716 4.350 0.000 0.000 0.270 484 E C -0.559 175.815 176.600 -0.376 0.000 0.885 484 E CA -0.745 55.494 56.400 -0.269 0.000 0.760 484 E CB 1.018 30.644 29.700 -0.124 0.000 1.227 484 E HN 0.066 nan 8.360 nan 0.000 0.434 485 Y N 0.033 120.317 120.300 -0.026 0.000 2.300 485 Y HA 0.578 5.128 4.550 0.000 0.000 0.328 485 Y C 1.249 177.106 175.900 -0.071 0.000 1.270 485 Y CA 0.632 58.681 58.100 -0.085 0.000 1.352 485 Y CB 1.547 39.998 38.460 -0.015 0.000 1.286 485 Y HN 0.672 nan 8.280 nan 0.000 0.536 486 G N 0.812 109.625 108.800 0.022 0.000 2.323 486 G HA2 -0.000 3.960 3.960 0.000 0.000 0.291 486 G HA3 -0.000 3.960 3.960 0.000 0.000 0.291 486 G C -1.950 172.990 174.900 0.068 0.000 1.278 486 G CA -1.157 44.002 45.100 0.099 0.000 0.860 486 G HN 0.504 nan 8.290 nan 0.000 0.504 487 N N 0.847 119.604 118.700 0.094 0.000 2.422 487 N HA 0.189 4.929 4.740 0.000 0.000 0.264 487 N C 1.512 177.041 175.510 0.031 0.000 1.063 487 N CA -0.547 52.554 53.050 0.085 0.000 0.959 487 N CB 1.068 39.608 38.487 0.089 0.000 1.087 487 N HN 0.337 nan 8.380 nan 0.000 0.483 488 M N 3.388 123.002 119.600 0.023 0.000 2.175 488 M HA -0.103 4.378 4.480 0.000 0.000 0.264 488 M C 1.548 177.851 176.300 0.005 0.000 1.063 488 M CA 0.848 56.148 55.300 0.000 0.000 1.119 488 M CB -0.555 32.046 32.600 0.003 0.000 1.377 488 M HN 0.533 nan 8.290 nan 0.000 0.415 489 I N 0.735 121.316 120.570 0.018 0.000 2.163 489 I HA -0.244 3.926 4.170 0.000 0.000 0.240 489 I C 1.918 178.042 176.117 0.012 0.000 1.081 489 I CA 1.419 62.729 61.300 0.016 0.000 1.353 489 I CB -1.798 36.215 38.000 0.022 0.000 1.054 489 I HN 0.210 nan 8.210 nan 0.000 0.407 490 D N 0.632 121.043 120.400 0.017 0.000 2.149 490 D HA -0.177 4.463 4.640 0.000 0.000 0.198 490 D C 2.191 178.493 176.300 0.004 0.000 0.990 490 D CA 1.224 55.232 54.000 0.014 0.000 0.839 490 D CB -0.231 40.582 40.800 0.022 0.000 0.948 490 D HN 0.346 nan 8.370 nan 0.000 0.460 491 M N -0.758 118.840 119.600 -0.003 0.000 2.618 491 M HA 0.136 4.616 4.480 0.000 0.000 0.240 491 M C 0.982 177.270 176.300 -0.020 0.000 1.123 491 M CA 0.503 55.793 55.300 -0.018 0.000 1.060 491 M CB 0.440 33.019 32.600 -0.035 0.000 1.535 491 M HN 0.080 nan 8.290 nan 0.000 0.507 492 G N 2.167 110.961 108.800 -0.011 0.000 2.176 492 G HA2 -0.245 3.716 3.960 0.000 0.000 0.252 492 G HA3 -0.245 3.716 3.960 0.000 0.000 0.252 492 G C -0.081 174.812 174.900 -0.012 0.000 1.024 492 G CA -0.201 44.893 45.100 -0.009 0.000 0.755 492 G HN 0.531 nan 8.290 nan 0.000 0.507 493 I N 0.875 121.436 120.570 -0.014 0.000 2.347 493 I HA 0.515 4.685 4.170 0.000 0.000 0.283 493 I C 0.342 176.457 176.117 -0.003 0.000 1.058 493 I CA -0.546 60.745 61.300 -0.015 0.000 1.202 493 I CB 0.752 38.734 38.000 -0.030 0.000 1.386 493 I HN -0.028 nan 8.210 nan 0.000 0.475 494 L N 4.937 126.161 121.223 0.002 0.000 2.401 494 L HA 0.640 4.980 4.340 0.000 0.000 0.266 494 L C -1.175 175.703 176.870 0.012 0.000 0.991 494 L CA -0.863 53.982 54.840 0.009 0.000 0.818 494 L CB 2.483 44.548 42.059 0.010 0.000 1.321 494 L HN 0.365 nan 8.230 nan 0.000 0.413 495 D N 1.614 122.025 120.400 0.017 0.000 2.481 495 D HA 0.422 5.062 4.640 0.000 0.000 0.244 495 D C -2.591 173.723 176.300 0.024 0.000 1.057 495 D CA -1.515 52.498 54.000 0.022 0.000 0.848 495 D CB 2.377 43.191 40.800 0.023 0.000 1.388 495 D HN 0.123 nan 8.370 nan 0.000 0.475 496 P HA 0.102 nan 4.420 nan 0.000 0.271 496 P C 0.749 178.065 177.300 0.027 0.000 1.226 496 P CA -0.055 63.061 63.100 0.027 0.000 0.765 496 P CB 0.618 32.339 31.700 0.035 0.000 0.835 497 T N 2.514 117.080 114.554 0.021 0.000 2.721 497 T HA -0.254 4.096 4.350 0.000 0.000 0.268 497 T C 1.602 176.316 174.700 0.023 0.000 1.038 497 T CA 1.476 63.587 62.100 0.020 0.000 1.145 497 T CB -0.327 68.550 68.868 0.014 0.000 0.858 497 T HN 0.508 nan 8.240 nan 0.000 0.459 498 K N 0.765 121.179 120.400 0.024 0.000 2.057 498 K HA -0.099 4.221 4.320 0.000 0.000 0.207 498 K C 2.434 179.063 176.600 0.049 0.000 1.049 498 K CA 1.499 57.805 56.287 0.031 0.000 0.931 498 K CB -0.321 32.194 32.500 0.025 0.000 0.714 498 K HN 0.351 nan 8.250 nan 0.000 0.440 499 V N -0.112 119.834 119.914 0.053 0.000 2.591 499 V HA -0.123 3.997 4.120 0.000 0.000 0.249 499 V C 1.664 177.793 176.094 0.058 0.000 1.053 499 V CA 2.229 64.569 62.300 0.066 0.000 1.068 499 V CB -0.393 31.471 31.823 0.068 0.000 0.689 499 V HN 0.316 nan 8.190 nan 0.000 0.462 500 T N 0.569 115.149 114.554 0.043 0.000 2.812 500 T HA -0.098 4.252 4.350 0.000 0.000 0.264 500 T C 1.954 176.674 174.700 0.034 0.000 1.042 500 T CA 1.881 64.003 62.100 0.037 0.000 1.140 500 T CB -0.329 68.556 68.868 0.028 0.000 0.870 500 T HN 0.603 nan 8.240 nan 0.000 0.445 501 R N 1.073 121.589 120.500 0.027 0.000 2.070 501 R HA -0.086 4.254 4.340 0.000 0.000 0.233 501 R C 2.529 178.834 176.300 0.009 0.000 1.137 501 R CA 1.785 57.891 56.100 0.010 0.000 0.945 501 R CB -0.487 29.814 30.300 0.001 0.000 0.845 501 R HN 0.225 nan 8.270 nan 0.000 0.430 502 S N 0.739 116.467 115.700 0.047 0.000 2.365 502 S HA -0.212 4.258 4.470 0.000 0.000 0.225 502 S C 2.043 176.751 174.600 0.180 0.000 1.039 502 S CA 1.476 59.745 58.200 0.116 0.000 1.033 502 S CB -0.370 62.953 63.200 0.205 0.000 0.887 502 S HN 0.606 nan 8.310 nan 0.000 0.447 503 A N 1.083 123.982 122.820 0.132 0.000 1.902 503 A HA -0.033 4.288 4.320 0.000 0.000 0.217 503 A C 2.156 179.799 177.584 0.099 0.000 1.181 503 A CA 1.494 53.608 52.037 0.129 0.000 0.623 503 A CB -0.676 18.370 19.000 0.078 0.000 0.818 503 A HN 0.426 nan 8.150 nan 0.000 0.443 504 L N -0.289 120.964 121.223 0.051 0.000 2.056 504 L HA -0.155 4.185 4.340 0.000 0.000 0.207 504 L C 2.418 179.285 176.870 -0.005 0.000 1.078 504 L CA 2.222 57.076 54.840 0.023 0.000 0.749 504 L CB -0.607 41.457 42.059 0.008 0.000 0.901 504 L HN 0.490 nan 8.230 nan 0.000 0.433 505 Q N -1.816 117.946 119.800 -0.062 0.000 2.123 505 Q HA -0.179 4.161 4.340 0.000 0.000 0.199 505 Q C 2.070 177.952 176.000 -0.196 0.000 0.966 505 Q CA 1.732 57.433 55.803 -0.171 0.000 0.845 505 Q CB -0.217 28.342 28.738 -0.297 0.000 0.907 505 Q HN 0.529 nan 8.270 nan 0.000 0.439 506 Y N 0.186 120.490 120.300 0.007 0.000 2.286 506 Y HA -0.076 4.474 4.550 0.001 0.000 0.293 506 Y C 2.330 178.233 175.900 0.006 0.000 1.124 506 Y CA 0.728 58.831 58.100 0.006 0.000 1.178 506 Y CB -0.570 37.894 38.460 0.006 0.000 1.010 506 Y HN 0.111 nan 8.280 nan 0.000 0.536 507 A N 0.372 123.287 122.820 0.158 0.000 1.851 507 A HA -0.204 4.117 4.320 0.000 0.000 0.216 507 A C 2.502 180.123 177.584 0.061 0.000 1.195 507 A CA 2.312 54.404 52.037 0.092 0.000 0.622 507 A CB -1.397 17.643 19.000 0.066 0.000 0.831 507 A HN 0.386 nan 8.150 nan 0.000 0.444 508 A N -0.792 122.049 122.820 0.035 0.000 1.908 508 A HA -0.163 4.157 4.320 0.000 0.000 0.218 508 A C 2.516 180.111 177.584 0.018 0.000 1.181 508 A CA 2.524 54.570 52.037 0.016 0.000 0.627 508 A CB -1.081 17.916 19.000 -0.005 0.000 0.818 508 A HN 0.706 nan 8.150 nan 0.000 0.445 509 S N -0.742 114.970 115.700 0.020 0.000 2.348 509 S HA -0.135 4.335 4.470 0.000 0.000 0.221 509 S C 1.887 176.518 174.600 0.052 0.000 1.033 509 S CA 1.858 60.076 58.200 0.030 0.000 1.010 509 S CB -0.516 62.705 63.200 0.036 0.000 0.891 509 S HN 0.313 nan 8.310 nan 0.000 0.442 510 V N 2.055 122.014 119.914 0.075 0.000 2.453 510 V HA 0.008 4.128 4.120 0.000 0.000 0.247 510 V C 2.885 179.003 176.094 0.040 0.000 1.048 510 V CA 1.465 63.801 62.300 0.060 0.000 1.049 510 V CB -1.316 30.545 31.823 0.065 0.000 0.672 510 V HN 0.618 nan 8.190 nan 0.000 0.457 511 A N 0.825 123.668 122.820 0.038 0.000 1.877 511 A HA -0.100 4.220 4.320 0.000 0.000 0.216 511 A C 2.444 180.041 177.584 0.022 0.000 1.186 511 A CA 1.969 54.023 52.037 0.027 0.000 0.620 511 A CB -1.316 17.699 19.000 0.025 0.000 0.822 511 A HN 0.507 nan 8.150 nan 0.000 0.443 512 G N -0.144 108.668 108.800 0.020 0.000 2.442 512 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 512 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 512 G C 1.541 176.452 174.900 0.018 0.000 1.141 512 G CA 1.063 46.172 45.100 0.016 0.000 0.763 512 G HN 0.441 nan 8.290 nan 0.000 0.554 513 L N -0.187 121.049 121.223 0.021 0.000 2.013 513 L HA -0.154 4.187 4.340 0.000 0.000 0.212 513 L C 3.151 180.033 176.870 0.020 0.000 1.073 513 L CA 1.423 56.276 54.840 0.021 0.000 0.753 513 L CB -0.369 41.705 42.059 0.024 0.000 0.890 513 L HN 0.257 nan 8.230 nan 0.000 0.432 514 M N -0.864 118.749 119.600 0.021 0.000 2.156 514 M HA -0.162 4.319 4.480 0.000 0.000 0.264 514 M C 2.323 178.634 176.300 0.018 0.000 1.067 514 M CA 1.705 57.017 55.300 0.020 0.000 1.131 514 M CB -0.377 32.236 32.600 0.021 0.000 1.368 514 M HN 0.198 nan 8.290 nan 0.000 0.416 515 I N 0.435 121.015 120.570 0.017 0.000 2.454 515 I HA -0.208 3.962 4.170 0.000 0.000 0.254 515 I C 1.825 177.951 176.117 0.016 0.000 1.156 515 I CA 1.374 62.684 61.300 0.016 0.000 1.433 515 I CB -0.347 37.662 38.000 0.014 0.000 1.082 515 I HN 0.400 nan 8.210 nan 0.000 0.432 516 T N -3.615 110.949 114.554 0.017 0.000 3.186 516 T HA 0.143 4.493 4.350 0.000 0.000 0.257 516 T C 0.618 175.330 174.700 0.021 0.000 1.029 516 T CA -0.271 61.840 62.100 0.018 0.000 0.916 516 T CB -0.419 68.459 68.868 0.017 0.000 1.041 516 T HN -0.065 nan 8.240 nan 0.000 0.562 517 T N 2.744 117.309 114.554 0.020 0.000 2.761 517 T HA 0.230 4.580 4.350 0.000 0.000 0.296 517 T C 0.740 175.453 174.700 0.022 0.000 0.934 517 T CA -0.300 61.811 62.100 0.018 0.000 1.091 517 T CB 1.187 70.064 68.868 0.015 0.000 0.896 517 T HN 0.093 nan 8.240 nan 0.000 0.515 518 E N 0.811 121.027 120.200 0.028 0.000 2.447 518 E HA 0.167 4.517 4.350 0.000 0.000 0.204 518 E C 0.201 176.818 176.600 0.029 0.000 0.977 518 E CA 0.068 56.502 56.400 0.056 0.000 0.950 518 E CB 0.494 30.252 29.700 0.097 0.000 0.975 518 E HN 0.617 nan 8.360 nan 0.000 0.496 519 C N 0.236 119.504 119.300 -0.053 0.000 2.985 519 C HA 0.729 5.189 4.460 0.000 0.000 0.314 519 C C -1.397 173.505 174.990 -0.147 0.000 1.215 519 C CA -0.691 58.185 59.018 -0.238 0.000 1.414 519 C CB 0.453 27.994 27.740 -0.331 0.000 1.842 519 C HN 0.146 nan 8.230 nan 0.000 0.477 520 M N 4.823 124.335 119.600 -0.147 0.000 2.386 520 M HA 0.598 5.078 4.480 0.000 0.000 0.293 520 M C -1.206 175.158 176.300 0.107 0.000 1.120 520 M CA -0.559 54.768 55.300 0.046 0.000 0.909 520 M CB 2.167 34.916 32.600 0.248 0.000 1.661 520 M HN 0.404 nan 8.290 nan 0.000 0.452 521 V N 1.118 121.051 119.914 0.031 0.000 2.588 521 V HA 0.823 4.943 4.120 0.000 0.000 0.304 521 V C -0.380 175.644 176.094 -0.117 0.000 1.042 521 V CA -0.432 61.860 62.300 -0.013 0.000 0.877 521 V CB 1.990 33.793 31.823 -0.033 0.000 0.996 521 V HN 0.953 nan 8.190 nan 0.000 0.425 522 T N 1.680 116.118 114.554 -0.193 0.000 2.853 522 T HA 0.354 4.705 4.350 0.000 0.000 0.311 522 T C -1.504 173.077 174.700 -0.198 0.000 1.307 522 T CA -0.589 61.337 62.100 -0.290 0.000 1.019 522 T CB 1.814 70.313 68.868 -0.615 0.000 1.264 522 T HN 0.660 nan 8.240 nan 0.000 0.497 523 D N 2.220 122.524 120.400 -0.160 0.000 2.472 523 D HA 0.209 4.850 4.640 0.000 0.000 0.237 523 D C 0.200 176.442 176.300 -0.097 0.000 1.141 523 D CA -0.074 53.866 54.000 -0.100 0.000 0.875 523 D CB 0.355 41.107 40.800 -0.079 0.000 1.192 523 D HN 0.249 nan 8.370 nan 0.000 0.450 524 L N 4.312 125.509 121.223 -0.044 0.000 2.490 524 L HA 0.124 4.464 4.340 0.000 0.000 0.274 524 L C -1.822 175.035 176.870 -0.022 0.000 1.201 524 L CA -1.289 53.543 54.840 -0.014 0.000 0.869 524 L CB -0.277 41.785 42.059 0.005 0.000 1.123 524 L HN 0.264 nan 8.230 nan 0.000 0.484 525 P HA 0.168 nan 4.420 nan 0.000 0.264 525 P C -0.712 176.585 177.300 -0.005 0.000 1.537 525 P CA 0.242 63.335 63.100 -0.012 0.000 1.189 525 P CB 0.180 31.883 31.700 0.005 0.000 1.687 526 K N 0.000 120.394 120.400 -0.010 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 526 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543